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 2b4g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKVNILGHE FSNPFMNAAG VLCTTEEDLR RMTESESGSL IGKSCTLAPR DATA SEQUENCE TGNPEPRYFG LPLGSINSMG LPNLGVDFYL SYAAQTHDYS RKPLFLSMSG DATA SEQUENCE LSVEESVEMV KKLVPITKEK GTILELNLSC PNVPGKPQVG YDFDTTRTYL DATA SEQUENCE QKVSEAYGLP FGVKMPPYFD IAHFDMAAAV LNDFPLVKFI TCVNSIGNGL DATA SEQUENCE VIDPANETVV IKPKQGFGGL GGKYVLPTAL ANVNAFFRRC PDKLVFGCGG DATA SEQUENCE VYSGEEAFLH ILAGASMVQV GTALHDEGPI IFARLNKELQ EIMTNKGYKT DATA SEQUENCE LDEFRGRVKT MD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.665 174.600 0.108 0.000 1.055 2 S CA 0.000 58.258 58.200 0.097 0.000 1.107 2 S CB 0.000 63.258 63.200 0.096 0.000 0.593 3 L N 1.870 123.156 121.223 0.104 0.000 2.591 3 L HA 0.268 4.606 4.340 -0.005 0.000 0.228 3 L C 0.235 177.140 176.870 0.057 0.000 1.133 3 L CA 0.464 55.360 54.840 0.094 0.000 0.880 3 L CB -0.258 41.876 42.059 0.125 0.000 1.033 3 L HN 0.146 nan 8.230 nan 0.000 0.450 4 K N 0.482 120.922 120.400 0.067 0.000 2.380 4 K HA 0.235 4.552 4.320 -0.005 0.000 0.267 4 K C -0.574 176.060 176.600 0.056 0.000 0.990 4 K CA 0.083 56.414 56.287 0.074 0.000 0.946 4 K CB 1.157 33.701 32.500 0.074 0.000 0.937 4 K HN -0.179 nan 8.250 nan 0.000 0.491 5 V N 2.945 122.923 119.914 0.106 0.000 2.577 5 V HA 0.225 4.342 4.120 -0.005 0.000 0.303 5 V C -0.688 175.548 176.094 0.237 0.000 1.042 5 V CA -0.940 61.422 62.300 0.103 0.000 0.872 5 V CB 1.820 33.634 31.823 -0.015 0.000 0.998 5 V HN 0.771 nan 8.190 nan 0.000 0.423 6 N N 5.977 124.778 118.700 0.168 0.000 2.696 6 N HA 0.603 5.340 4.740 -0.005 0.000 0.246 6 N C -0.981 174.640 175.510 0.184 0.000 1.057 6 N CA -0.084 53.072 53.050 0.177 0.000 0.867 6 N CB 1.949 40.495 38.487 0.097 0.000 1.141 6 N HN 0.784 nan 8.380 nan 0.000 0.517 7 I N -2.146 118.600 120.570 0.293 0.000 3.095 7 I HA 0.431 4.598 4.170 -0.005 0.000 0.310 7 I C 0.461 176.794 176.117 0.361 0.000 1.196 7 I CA -0.992 60.471 61.300 0.272 0.000 0.985 7 I CB 1.962 40.108 38.000 0.242 0.000 1.250 7 I HN 0.245 nan 8.210 nan 0.000 0.446 8 L N 2.444 123.844 121.223 0.294 0.000 4.179 8 L HA -0.242 4.095 4.340 -0.005 0.000 0.418 8 L C 1.100 178.158 176.870 0.314 0.000 1.168 8 L CA 0.814 55.855 54.840 0.335 0.000 0.972 8 L CB -2.229 40.080 42.059 0.418 0.000 2.005 8 L HN 1.372 nan 8.230 nan 0.000 0.935 9 G N -1.302 107.570 108.800 0.120 0.000 2.136 9 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.242 9 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.242 9 G C -0.058 174.601 174.900 -0.403 0.000 0.989 9 G CA 0.599 45.621 45.100 -0.130 0.000 0.682 9 G HN 0.697 nan 8.290 nan 0.000 0.522 10 H N -0.810 118.249 119.070 -0.018 0.000 2.851 10 H HA 0.650 5.204 4.556 -0.003 0.000 0.372 10 H C -0.478 174.729 175.328 -0.203 0.000 1.158 10 H CA -0.606 55.322 56.048 -0.199 0.000 1.159 10 H CB 1.720 31.232 29.762 -0.416 0.000 1.757 10 H HN 0.243 nan 8.280 nan 0.000 0.546 11 E N 2.269 122.365 120.200 -0.173 0.000 2.156 11 E HA 0.345 4.692 4.350 -0.005 0.000 0.279 11 E C -1.266 175.167 176.600 -0.279 0.000 0.965 11 E CA -0.583 55.753 56.400 -0.108 0.000 0.789 11 E CB 0.751 30.429 29.700 -0.038 0.000 1.098 11 E HN 0.329 nan 8.360 nan 0.000 0.397 12 F N 2.378 122.358 119.950 0.050 0.000 2.450 12 F HA 0.214 4.738 4.527 -0.004 0.000 0.332 12 F C 1.527 177.339 175.800 0.020 0.000 1.093 12 F CA -0.551 57.467 58.000 0.029 0.000 1.003 12 F CB 1.917 40.914 39.000 -0.004 0.000 1.151 12 F HN 0.451 nan 8.300 nan 0.000 0.474 13 S N 1.550 117.356 115.700 0.177 0.000 2.423 13 S HA -0.073 4.394 4.470 -0.005 0.000 0.231 13 S C 0.106 174.782 174.600 0.127 0.000 1.014 13 S CA 1.337 59.610 58.200 0.122 0.000 0.965 13 S CB -0.678 62.579 63.200 0.096 0.000 0.785 13 S HN 0.861 nan 8.310 nan 0.000 0.495 14 N N -1.633 117.150 118.700 0.138 0.000 3.046 14 N HA 0.358 5.095 4.740 -0.005 0.000 0.243 14 N C -2.968 172.522 175.510 -0.032 0.000 1.452 14 N CA -1.206 51.898 53.050 0.091 0.000 0.882 14 N CB 0.782 39.393 38.487 0.206 0.000 1.425 14 N HN -0.257 nan 8.380 nan 0.000 0.517 15 P HA 0.164 nan 4.420 nan 0.000 0.245 15 P C -0.736 176.273 177.300 -0.485 0.000 1.206 15 P CA 0.430 63.248 63.100 -0.470 0.000 0.781 15 P CB -0.044 31.301 31.700 -0.592 0.000 0.994 16 F N 2.179 122.093 119.950 -0.059 0.000 2.384 16 F HA 0.426 4.950 4.527 -0.004 0.000 0.338 16 F C 1.250 176.999 175.800 -0.085 0.000 1.103 16 F CA -0.354 57.657 58.000 0.019 0.000 1.157 16 F CB 0.521 39.683 39.000 0.270 0.000 1.167 16 F HN -0.162 nan 8.300 nan 0.000 0.529 17 M N 1.544 121.238 119.600 0.156 0.000 2.721 17 M HA 0.451 4.928 4.480 -0.005 0.000 0.271 17 M C -1.151 175.260 176.300 0.183 0.000 1.259 17 M CA -1.260 54.016 55.300 -0.040 0.000 0.835 17 M CB 2.043 34.557 32.600 -0.143 0.000 1.689 17 M HN 0.532 nan 8.290 nan 0.000 0.470 18 N N 1.219 119.996 118.700 0.128 0.000 2.381 18 N HA 0.335 5.073 4.740 -0.005 0.000 0.241 18 N C -0.619 174.930 175.510 0.066 0.000 1.279 18 N CA -0.054 53.115 53.050 0.200 0.000 0.896 18 N CB 0.744 39.315 38.487 0.140 0.000 1.118 18 N HN 0.826 nan 8.380 nan 0.000 0.438 19 A N 0.545 123.399 122.820 0.058 0.000 2.340 19 A HA 0.544 4.861 4.320 -0.005 0.000 0.268 19 A C 0.554 178.146 177.584 0.015 0.000 1.100 19 A CA -0.357 51.690 52.037 0.017 0.000 0.803 19 A CB -0.164 18.848 19.000 0.020 0.000 1.043 19 A HN 0.991 nan 8.150 nan 0.000 0.488 20 A N 0.835 123.652 122.820 -0.004 0.000 2.565 20 A HA 0.452 4.770 4.320 -0.005 0.000 0.237 20 A C 1.661 179.246 177.584 0.002 0.000 1.053 20 A CA 0.984 53.016 52.037 -0.009 0.000 0.755 20 A CB -0.738 18.249 19.000 -0.021 0.000 0.980 20 A HN 2.760 nan 8.150 nan 0.000 0.506 21 G N 0.688 109.486 108.800 -0.003 0.000 2.241 21 G HA2 -0.182 3.776 3.960 -0.005 0.000 0.244 21 G HA3 -0.182 3.776 3.960 -0.005 0.000 0.244 21 G C 0.220 175.143 174.900 0.038 0.000 0.998 21 G CA 0.196 45.304 45.100 0.014 0.000 0.621 21 G HN 1.571 nan 8.290 nan 0.000 0.519 22 V N 1.722 121.664 119.914 0.045 0.000 2.370 22 V HA 0.635 4.752 4.120 -0.005 0.000 0.279 22 V C 1.082 177.196 176.094 0.033 0.000 1.029 22 V CA 0.073 62.407 62.300 0.057 0.000 0.870 22 V CB 1.379 33.249 31.823 0.078 0.000 0.984 22 V HN 1.252 nan 8.190 nan 0.000 0.451 23 L N 6.147 127.368 121.223 -0.002 0.000 3.762 23 L HA -0.219 4.118 4.340 -0.005 0.000 0.460 23 L C 0.470 177.346 176.870 0.011 0.000 1.255 23 L CA 1.554 56.388 54.840 -0.009 0.000 0.783 23 L CB -0.659 41.405 42.059 0.009 0.000 1.600 23 L HN 1.089 nan 8.230 nan 0.000 0.862 24 C N -4.113 115.196 119.300 0.016 0.000 3.890 24 C HA 0.435 4.892 4.460 -0.005 0.000 0.339 24 C C 1.435 176.485 174.990 0.100 0.000 2.844 24 C CA 0.056 59.092 59.018 0.031 0.000 1.581 24 C CB -0.611 27.139 27.740 0.017 0.000 3.177 24 C HN 0.559 nan 8.230 nan 0.000 0.350 25 T N 1.919 116.530 114.554 0.095 0.000 3.021 25 T HA 0.173 4.521 4.350 -0.005 0.000 0.245 25 T C 1.121 175.888 174.700 0.111 0.000 1.028 25 T CA 1.889 64.085 62.100 0.160 0.000 1.139 25 T CB 0.247 69.153 68.868 0.063 0.000 0.884 25 T HN 0.841 nan 8.240 nan 0.000 0.457 26 T N -0.217 114.332 114.554 -0.008 0.000 2.936 26 T HA 0.453 4.801 4.350 -0.005 0.000 0.282 26 T C 0.999 175.719 174.700 0.033 0.000 1.003 26 T CA -0.694 61.326 62.100 -0.133 0.000 1.005 26 T CB 2.201 70.997 68.868 -0.120 0.000 1.097 26 T HN 0.188 nan 8.240 nan 0.000 0.532 27 E N 0.159 120.427 120.200 0.115 0.000 2.085 27 E HA -0.252 4.095 4.350 -0.005 0.000 0.194 27 E C 1.881 178.547 176.600 0.109 0.000 0.994 27 E CA 1.576 58.128 56.400 0.252 0.000 0.801 27 E CB -0.092 29.806 29.700 0.331 0.000 0.743 27 E HN 0.845 nan 8.360 nan 0.000 0.453 28 E N 0.163 120.396 120.200 0.055 0.000 2.110 28 E HA -0.238 4.109 4.350 -0.005 0.000 0.193 28 E C 1.403 178.017 176.600 0.023 0.000 0.988 28 E CA 1.470 57.892 56.400 0.037 0.000 0.804 28 E CB -0.041 29.666 29.700 0.011 0.000 0.745 28 E HN 0.303 nan 8.360 nan 0.000 0.458 29 D N 0.900 121.303 120.400 0.005 0.000 2.087 29 D HA -0.178 4.459 4.640 -0.005 0.000 0.192 29 D C 2.207 178.509 176.300 0.003 0.000 0.993 29 D CA 1.123 55.122 54.000 -0.002 0.000 0.828 29 D CB -0.407 40.390 40.800 -0.005 0.000 0.968 29 D HN 0.266 nan 8.370 nan 0.000 0.448 30 L N 0.415 121.618 121.223 -0.032 0.000 2.083 30 L HA -0.125 4.212 4.340 -0.005 0.000 0.209 30 L C 2.626 179.542 176.870 0.077 0.000 1.083 30 L CA 0.869 55.662 54.840 -0.078 0.000 0.752 30 L CB -0.350 41.412 42.059 -0.496 0.000 0.899 30 L HN -0.004 nan 8.230 nan 0.000 0.433 31 R N 0.663 121.228 120.500 0.109 0.000 2.083 31 R HA -0.182 4.155 4.340 -0.005 0.000 0.237 31 R C 2.460 178.805 176.300 0.076 0.000 1.137 31 R CA 1.600 57.775 56.100 0.125 0.000 0.951 31 R CB -0.108 30.254 30.300 0.103 0.000 0.851 31 R HN 0.275 nan 8.270 nan 0.000 0.434 32 R N -0.451 120.080 120.500 0.052 0.000 2.092 32 R HA -0.056 4.281 4.340 -0.005 0.000 0.231 32 R C 2.411 178.736 176.300 0.041 0.000 1.119 32 R CA 1.440 57.563 56.100 0.040 0.000 0.970 32 R CB -0.206 30.111 30.300 0.028 0.000 0.864 32 R HN 0.248 nan 8.270 nan 0.000 0.440 33 M N 0.132 119.755 119.600 0.038 0.000 2.117 33 M HA -0.111 4.367 4.480 -0.005 0.000 0.262 33 M C 2.044 178.344 176.300 0.001 0.000 1.065 33 M CA 1.813 57.117 55.300 0.007 0.000 1.114 33 M CB -0.907 31.693 32.600 0.001 0.000 1.361 33 M HN 0.113 nan 8.290 nan 0.000 0.408 34 T N 0.048 114.643 114.554 0.069 0.000 2.777 34 T HA -0.120 4.228 4.350 -0.005 0.000 0.266 34 T C 1.674 176.388 174.700 0.023 0.000 1.040 34 T CA 1.224 63.374 62.100 0.083 0.000 1.141 34 T CB -0.172 68.774 68.868 0.131 0.000 0.868 34 T HN 0.467 nan 8.240 nan 0.000 0.444 35 E N 1.590 121.805 120.200 0.024 0.000 2.204 35 E HA -0.036 4.311 4.350 -0.005 0.000 0.195 35 E C 1.470 178.080 176.600 0.016 0.000 0.990 35 E CA 0.454 56.863 56.400 0.016 0.000 0.821 35 E CB -0.040 29.673 29.700 0.022 0.000 0.750 35 E HN 0.507 nan 8.360 nan 0.000 0.477 36 S N 0.813 116.520 115.700 0.012 0.000 2.598 36 S HA -0.017 4.450 4.470 -0.005 0.000 0.256 36 S C 0.984 175.585 174.600 0.002 0.000 1.350 36 S CA -0.424 57.790 58.200 0.024 0.000 0.984 36 S CB 0.808 64.020 63.200 0.020 0.000 0.930 36 S HN -0.033 nan 8.310 nan 0.000 0.577 37 E N 0.808 121.038 120.200 0.049 0.000 2.502 37 E HA 0.045 4.392 4.350 -0.005 0.000 0.194 37 E C 0.764 177.375 176.600 0.017 0.000 1.062 37 E CA 0.278 56.713 56.400 0.057 0.000 0.867 37 E CB -0.496 29.267 29.700 0.105 0.000 0.888 37 E HN 0.740 nan 8.360 nan 0.000 0.510 38 S N -0.670 114.907 115.700 -0.204 0.000 2.563 38 S HA 0.123 4.590 4.470 -0.005 0.000 0.284 38 S C 1.460 176.006 174.600 -0.090 0.000 1.331 38 S CA 0.032 57.998 58.200 -0.391 0.000 1.047 38 S CB 1.484 64.027 63.200 -1.094 0.000 0.859 38 S HN 0.137 nan 8.310 nan 0.000 0.514 39 G N 1.083 109.898 108.800 0.024 0.000 2.421 39 G HA2 0.201 4.159 3.960 -0.005 0.000 0.217 39 G HA3 0.201 4.159 3.960 -0.005 0.000 0.217 39 G C 0.603 175.624 174.900 0.201 0.000 1.143 39 G CA 0.667 45.845 45.100 0.129 0.000 0.784 39 G HN 0.869 nan 8.290 nan 0.000 0.541 40 S N -1.767 113.993 115.700 0.100 0.000 2.880 40 S HA 0.763 5.230 4.470 -0.005 0.000 0.308 40 S C -1.687 172.935 174.600 0.036 0.000 1.195 40 S CA -0.352 57.959 58.200 0.186 0.000 0.866 40 S CB 0.995 64.449 63.200 0.422 0.000 1.254 40 S HN 0.820 nan 8.310 nan 0.000 0.571 41 L N 0.209 121.505 121.223 0.122 0.000 2.710 41 L HA 0.808 5.145 4.340 -0.005 0.000 0.260 41 L C -1.839 175.113 176.870 0.136 0.000 0.993 41 L CA -0.917 53.952 54.840 0.048 0.000 0.877 41 L CB 1.736 43.802 42.059 0.011 0.000 1.461 41 L HN 0.772 nan 8.230 nan 0.000 0.413 42 I N 0.844 121.456 120.570 0.071 0.000 2.686 42 I HA 0.760 4.927 4.170 -0.005 0.000 0.295 42 I C 0.337 176.477 176.117 0.039 0.000 1.114 42 I CA -0.404 60.958 61.300 0.103 0.000 1.038 42 I CB 2.122 40.149 38.000 0.045 0.000 1.238 42 I HN 0.908 nan 8.210 nan 0.000 0.420 43 G N 4.141 112.961 108.800 0.034 0.000 2.569 43 G HA2 0.191 4.149 3.960 -0.005 0.000 0.249 43 G HA3 0.191 4.149 3.960 -0.005 0.000 0.249 43 G C -0.601 174.217 174.900 -0.136 0.000 1.216 43 G CA -0.446 44.632 45.100 -0.037 0.000 0.845 43 G HN 0.693 nan 8.290 nan 0.000 0.568 44 K N 0.638 120.918 120.400 -0.201 0.000 2.524 44 K HA 0.068 4.385 4.320 -0.005 0.000 0.279 44 K C 0.673 177.071 176.600 -0.337 0.000 0.993 44 K CA 0.182 56.340 56.287 -0.216 0.000 1.030 44 K CB 0.141 32.559 32.500 -0.137 0.000 0.891 44 K HN 0.236 nan 8.250 nan 0.000 0.488 45 S N 3.482 119.073 115.700 -0.181 0.000 2.629 45 S HA 0.005 4.472 4.470 -0.005 0.000 0.302 45 S C 0.111 174.602 174.600 -0.181 0.000 1.244 45 S CA -0.148 57.958 58.200 -0.157 0.000 1.098 45 S CB -1.127 62.021 63.200 -0.087 0.000 0.858 45 S HN 0.697 nan 8.310 nan 0.000 0.502 46 C N 3.275 122.455 119.300 -0.201 0.000 2.486 46 C HA 0.973 5.430 4.460 -0.005 0.000 0.348 46 C C 0.455 175.435 174.990 -0.017 0.000 1.203 46 C CA -0.841 58.104 59.018 -0.123 0.000 1.911 46 C CB 0.800 28.446 27.740 -0.156 0.000 2.340 46 C HN 0.769 nan 8.230 nan 0.000 0.511 47 T N -0.746 113.835 114.554 0.046 0.000 2.907 47 T HA 0.471 4.818 4.350 -0.005 0.000 0.290 47 T C 0.505 175.248 174.700 0.072 0.000 1.066 47 T CA -0.655 61.472 62.100 0.045 0.000 1.012 47 T CB 1.395 70.286 68.868 0.039 0.000 1.184 47 T HN 0.882 nan 8.240 nan 0.000 0.522 48 L N 0.652 121.906 121.223 0.053 0.000 2.017 48 L HA 0.309 4.646 4.340 -0.005 0.000 0.208 48 L C 1.253 178.163 176.870 0.067 0.000 1.073 48 L CA 1.449 56.323 54.840 0.056 0.000 0.745 48 L CB -0.710 41.370 42.059 0.035 0.000 0.894 48 L HN 0.934 nan 8.230 nan 0.000 0.432 49 A N -0.772 122.082 122.820 0.056 0.000 2.295 49 A HA 0.595 4.912 4.320 -0.005 0.000 0.318 49 A C -2.419 175.204 177.584 0.065 0.000 1.134 49 A CA -1.657 50.413 52.037 0.054 0.000 0.827 49 A CB -0.003 19.020 19.000 0.037 0.000 1.136 49 A HN 0.050 nan 8.150 nan 0.000 0.493 50 P HA 0.124 nan 4.420 nan 0.000 0.265 50 P C -0.567 176.759 177.300 0.044 0.000 1.187 50 P CA 0.484 63.618 63.100 0.058 0.000 0.766 50 P CB 0.337 32.056 31.700 0.032 0.000 0.820 51 R N 0.781 121.308 120.500 0.046 0.000 2.599 51 R HA 0.287 4.625 4.340 -0.005 0.000 0.295 51 R C 1.370 177.686 176.300 0.027 0.000 0.963 51 R CA -0.342 55.778 56.100 0.034 0.000 0.883 51 R CB 1.288 31.609 30.300 0.035 0.000 1.171 51 R HN 0.479 nan 8.270 nan 0.000 0.450 52 T N -0.754 113.812 114.554 0.021 0.000 2.985 52 T HA 0.183 4.531 4.350 -0.005 0.000 0.266 52 T C 1.073 175.786 174.700 0.022 0.000 1.076 52 T CA 0.596 62.707 62.100 0.017 0.000 1.135 52 T CB 0.014 68.891 68.868 0.014 0.000 0.890 52 T HN 0.847 nan 8.240 nan 0.000 0.480 53 G N 1.554 110.368 108.800 0.024 0.000 2.615 53 G HA2 -0.131 3.827 3.960 -0.005 0.000 0.218 53 G HA3 -0.131 3.827 3.960 -0.005 0.000 0.218 53 G C -0.968 173.948 174.900 0.027 0.000 1.339 53 G CA -0.439 44.678 45.100 0.027 0.000 0.884 53 G HN 0.615 nan 8.290 nan 0.000 0.559 54 N N 1.825 120.545 118.700 0.032 0.000 2.463 54 N HA 0.633 5.371 4.740 -0.005 0.000 0.270 54 N C -1.997 173.534 175.510 0.036 0.000 1.205 54 N CA -0.836 52.233 53.050 0.032 0.000 0.974 54 N CB 0.621 39.129 38.487 0.036 0.000 1.197 54 N HN 0.504 nan 8.380 nan 0.000 0.504 55 P HA 0.151 nan 4.420 nan 0.000 0.272 55 P C -0.695 176.632 177.300 0.046 0.000 1.240 55 P CA -0.028 63.092 63.100 0.034 0.000 0.791 55 P CB 0.827 32.543 31.700 0.027 0.000 0.978 56 E N 1.223 121.452 120.200 0.048 0.000 2.248 56 E HA 0.363 4.710 4.350 -0.005 0.000 0.272 56 E C -1.952 174.684 176.600 0.060 0.000 1.008 56 E CA -1.897 54.541 56.400 0.064 0.000 0.856 56 E CB 0.194 29.933 29.700 0.065 0.000 1.120 56 E HN 0.428 nan 8.360 nan 0.000 0.397 57 P HA 0.091 nan 4.420 nan 0.000 0.279 57 P C -0.481 176.885 177.300 0.109 0.000 1.239 57 P CA -0.110 63.059 63.100 0.115 0.000 0.789 57 P CB 0.861 32.652 31.700 0.152 0.000 0.933 58 R N 1.171 121.753 120.500 0.137 0.000 2.541 58 R HA 0.215 4.552 4.340 -0.005 0.000 0.332 58 R C -0.666 175.741 176.300 0.178 0.000 0.951 58 R CA -0.355 55.820 56.100 0.125 0.000 1.136 58 R CB 0.225 30.587 30.300 0.103 0.000 1.449 58 R HN 0.394 nan 8.270 nan 0.000 0.531 59 Y N 0.591 120.939 120.300 0.081 0.000 2.425 59 Y HA 0.568 5.116 4.550 -0.005 0.000 0.344 59 Y C -1.790 174.194 175.900 0.139 0.000 0.969 59 Y CA -1.695 56.439 58.100 0.057 0.000 1.052 59 Y CB 1.889 40.343 38.460 -0.010 0.000 1.215 59 Y HN 0.004 nan 8.280 nan 0.000 0.451 60 F N 4.579 124.218 119.950 -0.518 0.000 2.562 60 F HA 0.643 5.167 4.527 -0.005 0.000 0.319 60 F C 0.042 175.558 175.800 -0.474 0.000 1.154 60 F CA -0.732 57.090 58.000 -0.296 0.000 0.931 60 F CB 1.454 40.360 39.000 -0.156 0.000 1.198 60 F HN 0.684 nan 8.300 nan 0.000 0.444 61 G N 5.977 114.439 108.800 -0.562 0.000 2.415 61 G HA2 0.568 4.526 3.960 -0.005 0.000 0.269 61 G HA3 0.568 4.526 3.960 -0.005 0.000 0.269 61 G C -1.389 173.386 174.900 -0.209 0.000 1.209 61 G CA -0.429 44.512 45.100 -0.266 0.000 0.835 61 G HN 0.660 nan 8.290 nan 0.000 0.534 62 L N 2.076 123.293 121.223 -0.009 0.000 2.393 62 L HA 0.339 4.676 4.340 -0.005 0.000 0.260 62 L C -1.605 175.298 176.870 0.056 0.000 1.002 62 L CA -1.900 52.997 54.840 0.094 0.000 0.818 62 L CB 2.896 45.080 42.059 0.208 0.000 1.369 62 L HN 0.338 nan 8.230 nan 0.000 0.412 63 P HA -0.109 nan 4.420 nan 0.000 0.216 63 P C 1.045 178.288 177.300 -0.096 0.000 1.150 63 P CA 1.375 64.461 63.100 -0.022 0.000 0.843 63 P CB 0.248 31.936 31.700 -0.020 0.000 0.787 64 L N -3.264 117.861 121.223 -0.163 0.000 2.667 64 L HA 0.427 4.764 4.340 -0.005 0.000 0.232 64 L C 1.270 177.944 176.870 -0.327 0.000 1.138 64 L CA 0.044 54.645 54.840 -0.398 0.000 0.921 64 L CB 0.040 41.643 42.059 -0.759 0.000 1.180 64 L HN 0.123 nan 8.230 nan 0.000 0.487 65 G N -0.139 108.677 108.800 0.025 0.000 2.458 65 G HA2 0.116 4.073 3.960 -0.005 0.000 0.066 65 G HA3 0.116 4.073 3.960 -0.005 0.000 0.066 65 G C -1.080 173.940 174.900 0.199 0.000 0.986 65 G CA 0.272 45.510 45.100 0.229 0.000 1.131 65 G HN 0.156 nan 8.290 nan 0.000 0.453 66 S N -0.970 114.841 115.700 0.184 0.000 2.550 66 S HA 0.759 5.227 4.470 -0.005 0.000 0.270 66 S C -1.269 173.276 174.600 -0.093 0.000 1.145 66 S CA -0.408 57.751 58.200 -0.068 0.000 0.852 66 S CB 2.077 65.198 63.200 -0.132 0.000 1.119 66 S HN 1.521 nan 8.310 nan 0.000 0.465 67 I N 2.234 122.663 120.570 -0.235 0.000 2.545 67 I HA 0.691 4.858 4.170 -0.005 0.000 0.292 67 I C -1.655 174.320 176.117 -0.236 0.000 1.040 67 I CA -0.657 60.536 61.300 -0.178 0.000 1.068 67 I CB 1.739 39.661 38.000 -0.130 0.000 1.251 67 I HN 1.059 nan 8.210 nan 0.000 0.424 68 N N 3.352 121.990 118.700 -0.104 0.000 2.264 68 N HA 0.395 5.132 4.740 -0.005 0.000 0.288 68 N C -1.615 173.912 175.510 0.029 0.000 1.094 68 N CA -0.654 52.387 53.050 -0.014 0.000 0.817 68 N CB 2.233 40.779 38.487 0.100 0.000 1.604 68 N HN 0.248 nan 8.380 nan 0.000 0.473 69 S N 2.135 117.868 115.700 0.056 0.000 2.300 69 S HA 0.221 4.689 4.470 -0.005 0.000 0.172 69 S C 0.615 175.253 174.600 0.064 0.000 1.484 69 S CA -0.644 57.589 58.200 0.055 0.000 1.265 69 S CB -0.272 62.958 63.200 0.051 0.000 1.313 69 S HN 0.597 nan 8.310 nan 0.000 0.387 70 M N 1.190 120.835 119.600 0.075 0.000 2.117 70 M HA 0.131 4.609 4.480 -0.005 0.000 0.262 70 M C 1.859 178.189 176.300 0.050 0.000 1.065 70 M CA 1.740 57.085 55.300 0.075 0.000 1.114 70 M CB -1.790 30.857 32.600 0.078 0.000 1.361 70 M HN 0.841 nan 8.290 nan 0.000 0.408 71 G N 0.588 109.410 108.800 0.037 0.000 2.171 71 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.238 71 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.238 71 G C 0.287 175.199 174.900 0.021 0.000 1.039 71 G CA 0.106 45.221 45.100 0.025 0.000 0.759 71 G HN 0.517 nan 8.290 nan 0.000 0.501 72 L N -1.888 119.345 121.223 0.018 0.000 3.597 72 L HA -0.123 4.214 4.340 -0.005 0.000 0.440 72 L C -1.456 175.427 176.870 0.022 0.000 1.277 72 L CA 0.498 55.345 54.840 0.011 0.000 0.852 72 L CB -1.306 40.754 42.059 0.001 0.000 1.708 72 L HN 0.408 nan 8.230 nan 0.000 0.885 73 P HA 0.185 nan 4.420 nan 0.000 0.271 73 P C -0.577 176.752 177.300 0.049 0.000 1.226 73 P CA 0.315 63.436 63.100 0.035 0.000 0.765 73 P CB 1.032 32.752 31.700 0.033 0.000 0.835 74 N N 1.383 120.126 118.700 0.072 0.000 2.961 74 N HA 0.187 4.925 4.740 -0.005 0.000 0.245 74 N C 0.083 175.688 175.510 0.158 0.000 1.404 74 N CA -0.957 52.184 53.050 0.152 0.000 0.880 74 N CB 0.353 38.933 38.487 0.154 0.000 1.461 74 N HN -0.000 nan 8.380 nan 0.000 0.510 75 L N 0.264 121.614 121.223 0.211 0.000 2.599 75 L HA 0.350 4.688 4.340 -0.005 0.000 0.230 75 L C 0.825 177.760 176.870 0.108 0.000 1.141 75 L CA 0.645 55.480 54.840 -0.008 0.000 0.877 75 L CB -1.518 40.273 42.059 -0.447 0.000 1.009 75 L HN 0.999 nan 8.230 nan 0.000 0.447 76 G N -0.457 108.515 108.800 0.286 0.000 2.719 76 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.686 76 G HA3 -0.199 3.759 3.960 -0.005 0.000 0.686 76 G C 0.207 175.309 174.900 0.338 0.000 1.201 76 G CA -0.356 44.888 45.100 0.239 0.000 0.768 76 G HN -0.206 nan 8.290 nan 0.000 0.629 77 V N 1.020 121.096 119.914 0.271 0.000 2.392 77 V HA -0.151 3.966 4.120 -0.005 0.000 0.249 77 V C 2.553 178.779 176.094 0.220 0.000 1.059 77 V CA 3.152 65.621 62.300 0.282 0.000 1.051 77 V CB -0.518 31.396 31.823 0.151 0.000 0.658 77 V HN 0.798 nan 8.190 nan 0.000 0.455 78 D N -0.510 119.978 120.400 0.148 0.000 2.158 78 D HA -0.231 4.406 4.640 -0.005 0.000 0.197 78 D C 1.801 178.143 176.300 0.070 0.000 0.995 78 D CA 1.950 56.008 54.000 0.097 0.000 0.846 78 D CB -0.394 40.456 40.800 0.083 0.000 0.941 78 D HN 0.640 nan 8.370 nan 0.000 0.456 79 F N 0.262 120.162 119.950 -0.083 0.000 2.113 79 F HA -0.255 4.270 4.527 -0.004 0.000 0.297 79 F C 2.024 177.680 175.800 -0.240 0.000 1.103 79 F CA 1.316 59.179 58.000 -0.229 0.000 1.248 79 F CB -0.405 38.331 39.000 -0.441 0.000 0.999 79 F HN -0.072 nan 8.300 nan 0.000 0.475 80 Y N 0.559 120.810 120.300 -0.082 0.000 2.293 80 Y HA -0.150 4.397 4.550 -0.005 0.000 0.291 80 Y C 2.296 178.158 175.900 -0.064 0.000 1.137 80 Y CA 1.338 59.357 58.100 -0.135 0.000 1.202 80 Y CB -0.864 37.624 38.460 0.048 0.000 0.990 80 Y HN 0.103 nan 8.280 nan 0.000 0.537 81 L N -1.473 119.798 121.223 0.081 0.000 2.027 81 L HA -0.213 4.125 4.340 -0.005 0.000 0.206 81 L C 2.696 179.568 176.870 0.004 0.000 1.074 81 L CA 1.522 56.400 54.840 0.064 0.000 0.745 81 L CB -0.736 41.364 42.059 0.069 0.000 0.898 81 L HN 0.143 nan 8.230 nan 0.000 0.433 82 S N -0.918 114.748 115.700 -0.057 0.000 2.370 82 S HA -0.270 4.197 4.470 -0.005 0.000 0.226 82 S C 2.053 176.582 174.600 -0.118 0.000 1.033 82 S CA 1.314 59.468 58.200 -0.077 0.000 1.011 82 S CB -0.384 62.772 63.200 -0.073 0.000 0.852 82 S HN 0.450 nan 8.310 nan 0.000 0.457 83 Y N 1.950 122.028 120.300 -0.370 0.000 2.165 83 Y HA -0.151 4.397 4.550 -0.004 0.000 0.286 83 Y C 2.333 178.186 175.900 -0.077 0.000 1.155 83 Y CA 1.565 59.475 58.100 -0.317 0.000 1.164 83 Y CB -0.849 37.285 38.460 -0.544 0.000 0.978 83 Y HN 0.300 nan 8.280 nan 0.000 0.513 84 A N -0.100 122.715 122.820 -0.008 0.000 1.929 84 A HA 0.042 4.360 4.320 -0.005 0.000 0.216 84 A C 2.305 179.967 177.584 0.130 0.000 1.176 84 A CA 1.516 53.603 52.037 0.084 0.000 0.628 84 A CB -1.232 17.870 19.000 0.169 0.000 0.816 84 A HN 0.576 nan 8.150 nan 0.000 0.444 85 A N -1.442 121.405 122.820 0.044 0.000 2.030 85 A HA 0.065 4.382 4.320 -0.005 0.000 0.215 85 A C 1.987 179.578 177.584 0.012 0.000 1.164 85 A CA 1.336 53.393 52.037 0.034 0.000 0.697 85 A CB -0.101 18.907 19.000 0.013 0.000 0.827 85 A HN 0.588 nan 8.150 nan 0.000 0.457 86 Q N -2.420 117.358 119.800 -0.037 0.000 2.471 86 Q HA 0.074 4.412 4.340 -0.005 0.000 0.259 86 Q C 1.512 177.457 176.000 -0.092 0.000 0.850 86 Q CA 1.002 56.777 55.803 -0.048 0.000 0.981 86 Q CB 0.632 29.348 28.738 -0.038 0.000 1.180 86 Q HN 0.502 nan 8.270 nan 0.000 0.571 87 T N -0.506 113.924 114.554 -0.205 0.000 3.021 87 T HA -0.002 4.346 4.350 -0.005 0.000 0.245 87 T C 0.241 174.701 174.700 -0.399 0.000 1.028 87 T CA 0.180 62.122 62.100 -0.263 0.000 1.139 87 T CB -0.159 68.568 68.868 -0.235 0.000 0.884 87 T HN 0.207 nan 8.240 nan 0.000 0.457 88 H N 2.604 121.190 119.070 -0.807 0.000 2.928 88 H HA 0.197 4.750 4.556 -0.005 0.000 0.338 88 H C -0.360 174.708 175.328 -0.434 0.000 1.047 88 H CA -0.230 55.334 56.048 -0.806 0.000 1.435 88 H CB 0.254 29.399 29.762 -1.028 0.000 1.428 88 H HN -0.046 nan 8.280 nan 0.000 0.590 89 D N 4.278 124.055 120.400 -1.038 0.000 2.393 89 D HA -0.018 4.619 4.640 -0.005 0.000 0.232 89 D C -0.037 175.843 176.300 -0.699 0.000 1.192 89 D CA -0.019 53.606 54.000 -0.625 0.000 0.882 89 D CB -0.146 40.425 40.800 -0.382 0.000 1.038 89 D HN 0.595 nan 8.370 nan 0.000 0.499 90 Y N 1.311 121.475 120.300 -0.226 0.000 2.561 90 Y HA -0.123 4.425 4.550 -0.003 0.000 0.291 90 Y C 2.600 178.470 175.900 -0.050 0.000 1.141 90 Y CA 0.772 58.852 58.100 -0.033 0.000 1.303 90 Y CB 0.057 38.537 38.460 0.033 0.000 1.015 90 Y HN 0.425 nan 8.280 nan 0.000 0.547 91 S N -0.227 115.494 115.700 0.034 0.000 2.423 91 S HA -0.134 4.334 4.470 -0.005 0.000 0.231 91 S C 2.093 176.680 174.600 -0.022 0.000 1.014 91 S CA 0.546 58.748 58.200 0.003 0.000 0.965 91 S CB -0.018 63.173 63.200 -0.014 0.000 0.785 91 S HN 0.249 nan 8.310 nan 0.000 0.495 92 R N 2.138 122.596 120.500 -0.070 0.000 2.062 92 R HA 0.217 4.554 4.340 -0.005 0.000 0.226 92 R C 0.596 176.892 176.300 -0.007 0.000 1.125 92 R CA 1.351 57.419 56.100 -0.055 0.000 0.966 92 R CB -0.458 29.781 30.300 -0.103 0.000 0.861 92 R HN 0.815 nan 8.270 nan 0.000 0.433 93 K N -1.043 119.370 120.400 0.023 0.000 2.660 93 K HA 0.367 4.684 4.320 -0.005 0.000 0.285 93 K C -3.207 173.474 176.600 0.134 0.000 0.997 93 K CA -1.612 54.719 56.287 0.072 0.000 0.861 93 K CB 1.731 34.290 32.500 0.099 0.000 1.469 93 K HN -0.269 nan 8.250 nan 0.000 0.395 94 P HA 0.178 nan 4.420 nan 0.000 0.272 94 P C -1.194 176.087 177.300 -0.031 0.000 1.230 94 P CA -0.622 62.470 63.100 -0.015 0.000 0.788 94 P CB 0.428 31.909 31.700 -0.365 0.000 0.949 95 L N 2.419 123.553 121.223 -0.149 0.000 2.362 95 L HA 0.588 4.925 4.340 -0.005 0.000 0.275 95 L C -1.462 175.323 176.870 -0.141 0.000 0.998 95 L CA -0.390 54.322 54.840 -0.213 0.000 0.820 95 L CB 0.627 42.360 42.059 -0.543 0.000 1.270 95 L HN 0.117 nan 8.230 nan 0.000 0.415 96 F N 4.726 124.682 119.950 0.011 0.000 2.425 96 F HA 0.627 5.152 4.527 -0.004 0.000 0.331 96 F C -0.268 175.563 175.800 0.051 0.000 1.085 96 F CA -0.534 57.508 58.000 0.071 0.000 1.028 96 F CB 1.499 40.558 39.000 0.097 0.000 1.177 96 F HN 0.218 nan 8.300 nan 0.000 0.487 97 L N 1.815 123.186 121.223 0.246 0.000 2.341 97 L HA 0.423 4.760 4.340 -0.005 0.000 0.278 97 L C -0.195 176.736 176.870 0.101 0.000 1.005 97 L CA -0.726 54.193 54.840 0.132 0.000 0.818 97 L CB 2.018 44.138 42.059 0.102 0.000 1.259 97 L HN 0.571 nan 8.230 nan 0.000 0.418 98 S N 4.293 120.003 115.700 0.016 0.000 2.499 98 S HA 0.641 5.108 4.470 -0.005 0.000 0.279 98 S C -0.384 174.168 174.600 -0.079 0.000 1.219 98 S CA -0.569 57.619 58.200 -0.020 0.000 1.062 98 S CB 0.460 63.635 63.200 -0.041 0.000 0.978 98 S HN 0.501 nan 8.310 nan 0.000 0.489 99 M N 3.864 123.423 119.600 -0.068 0.000 2.311 99 M HA 0.341 4.818 4.480 -0.005 0.000 0.325 99 M C -0.294 175.969 176.300 -0.062 0.000 1.061 99 M CA -0.473 54.782 55.300 -0.075 0.000 0.957 99 M CB 2.086 34.633 32.600 -0.088 0.000 1.646 99 M HN 0.598 nan 8.290 nan 0.000 0.434 100 S N 2.152 117.823 115.700 -0.048 0.000 2.300 100 S HA 0.404 4.872 4.470 -0.005 0.000 0.172 100 S C 0.048 174.647 174.600 -0.002 0.000 1.484 100 S CA -0.556 57.624 58.200 -0.035 0.000 1.265 100 S CB 0.165 63.334 63.200 -0.051 0.000 1.313 100 S HN 0.958 nan 8.310 nan 0.000 0.387 101 G N 1.483 110.298 108.800 0.026 0.000 2.414 101 G HA2 0.262 4.219 3.960 -0.005 0.000 0.236 101 G HA3 0.262 4.219 3.960 -0.005 0.000 0.236 101 G C 0.699 175.649 174.900 0.083 0.000 1.293 101 G CA -0.314 44.816 45.100 0.050 0.000 0.869 101 G HN 0.679 nan 8.290 nan 0.000 0.556 102 L N 1.304 122.562 121.223 0.060 0.000 2.591 102 L HA 0.163 4.500 4.340 -0.005 0.000 0.228 102 L C 1.344 178.274 176.870 0.099 0.000 1.133 102 L CA 0.352 55.229 54.840 0.062 0.000 0.880 102 L CB -0.416 41.662 42.059 0.031 0.000 1.033 102 L HN 0.620 nan 8.230 nan 0.000 0.450 103 S N -2.384 113.373 115.700 0.097 0.000 2.627 103 S HA 0.348 4.815 4.470 -0.005 0.000 0.283 103 S C 0.903 175.457 174.600 -0.077 0.000 1.127 103 S CA -0.537 57.701 58.200 0.063 0.000 0.863 103 S CB 1.780 64.978 63.200 -0.005 0.000 1.121 103 S HN -0.116 nan 8.310 nan 0.000 0.479 104 V N -0.322 119.344 119.914 -0.412 0.000 2.332 104 V HA -0.155 3.963 4.120 -0.005 0.000 0.248 104 V C 2.209 178.113 176.094 -0.316 0.000 1.055 104 V CA 2.165 64.032 62.300 -0.721 0.000 1.038 104 V CB -1.699 29.709 31.823 -0.692 0.000 0.651 104 V HN 0.869 nan 8.190 nan 0.000 0.450 105 E N 0.558 120.645 120.200 -0.189 0.000 2.077 105 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 105 E C 2.274 178.825 176.600 -0.081 0.000 0.989 105 E CA 1.598 57.930 56.400 -0.113 0.000 0.800 105 E CB -0.321 29.335 29.700 -0.074 0.000 0.746 105 E HN 0.821 nan 8.360 nan 0.000 0.452 106 E N 0.025 120.188 120.200 -0.062 0.000 2.072 106 E HA -0.155 4.192 4.350 -0.005 0.000 0.191 106 E C 1.892 178.469 176.600 -0.038 0.000 0.985 106 E CA 1.221 57.602 56.400 -0.031 0.000 0.801 106 E CB 0.026 29.724 29.700 -0.004 0.000 0.750 106 E HN 0.081 nan 8.360 nan 0.000 0.452 107 S N -0.222 115.447 115.700 -0.052 0.000 2.382 107 S HA -0.126 4.341 4.470 -0.005 0.000 0.228 107 S C 1.961 176.503 174.600 -0.097 0.000 1.027 107 S CA 0.985 59.152 58.200 -0.056 0.000 0.991 107 S CB -0.055 63.142 63.200 -0.004 0.000 0.823 107 S HN 0.148 nan 8.310 nan 0.000 0.469 108 V N 1.765 121.610 119.914 -0.115 0.000 2.295 108 V HA -0.184 3.934 4.120 -0.005 0.000 0.246 108 V C 2.296 178.355 176.094 -0.058 0.000 1.049 108 V CA 1.683 63.925 62.300 -0.097 0.000 1.024 108 V CB -0.637 31.125 31.823 -0.101 0.000 0.648 108 V HN 0.492 nan 8.190 nan 0.000 0.447 109 E N -0.435 119.738 120.200 -0.046 0.000 2.085 109 E HA -0.247 4.100 4.350 -0.005 0.000 0.194 109 E C 2.267 178.859 176.600 -0.013 0.000 0.994 109 E CA 1.619 58.005 56.400 -0.022 0.000 0.801 109 E CB -0.212 29.479 29.700 -0.015 0.000 0.743 109 E HN 0.531 nan 8.360 nan 0.000 0.453 110 M N 0.458 120.045 119.600 -0.021 0.000 2.099 110 M HA -0.149 4.328 4.480 -0.005 0.000 0.262 110 M C 2.685 178.967 176.300 -0.031 0.000 1.067 110 M CA 1.305 56.596 55.300 -0.015 0.000 1.124 110 M CB -0.384 32.204 32.600 -0.020 0.000 1.353 110 M HN 0.156 nan 8.290 nan 0.000 0.410 111 V N -1.718 118.150 119.914 -0.078 0.000 2.626 111 V HA -0.194 3.923 4.120 -0.005 0.000 0.252 111 V C 1.931 178.058 176.094 0.055 0.000 1.067 111 V CA 1.583 63.816 62.300 -0.112 0.000 1.081 111 V CB -0.963 30.698 31.823 -0.269 0.000 0.686 111 V HN 0.402 nan 8.190 nan 0.000 0.468 112 K N 0.728 121.152 120.400 0.040 0.000 2.057 112 K HA -0.133 4.185 4.320 -0.005 0.000 0.207 112 K C 2.293 178.932 176.600 0.065 0.000 1.049 112 K CA 1.958 58.281 56.287 0.060 0.000 0.931 112 K CB -0.261 32.255 32.500 0.025 0.000 0.714 112 K HN 0.518 nan 8.250 nan 0.000 0.440 113 K N 0.633 121.062 120.400 0.049 0.000 2.147 113 K HA -0.146 4.171 4.320 -0.005 0.000 0.205 113 K C 2.009 178.654 176.600 0.075 0.000 1.049 113 K CA 0.865 57.184 56.287 0.052 0.000 0.936 113 K CB -0.116 32.410 32.500 0.045 0.000 0.722 113 K HN 0.023 nan 8.250 nan 0.000 0.446 114 L N 0.891 122.174 121.223 0.100 0.000 2.217 114 L HA -0.111 4.226 4.340 -0.005 0.000 0.211 114 L C 1.858 178.858 176.870 0.216 0.000 1.107 114 L CA 1.158 56.087 54.840 0.147 0.000 0.783 114 L CB -0.134 41.995 42.059 0.116 0.000 0.919 114 L HN -0.113 nan 8.230 nan 0.000 0.442 115 V N 1.492 121.537 119.914 0.218 0.000 2.231 115 V HA -0.264 3.853 4.120 -0.005 0.000 0.250 115 V C -0.111 176.007 176.094 0.039 0.000 1.058 115 V CA 2.627 64.990 62.300 0.105 0.000 1.022 115 V CB -2.102 29.739 31.823 0.030 0.000 0.640 115 V HN 0.425 nan 8.190 nan 0.000 0.445 116 P HA -0.128 nan 4.420 nan 0.000 0.220 116 P C 1.742 179.049 177.300 0.012 0.000 1.148 116 P CA 1.653 64.759 63.100 0.010 0.000 0.803 116 P CB -0.058 31.648 31.700 0.010 0.000 0.782 117 I N -0.784 119.809 120.570 0.039 0.000 2.406 117 I HA -0.126 4.041 4.170 -0.005 0.000 0.249 117 I C 2.259 178.394 176.117 0.030 0.000 1.122 117 I CA 1.283 62.604 61.300 0.034 0.000 1.431 117 I CB -1.100 36.937 38.000 0.062 0.000 1.087 117 I HN -0.046 nan 8.210 nan 0.000 0.424 118 T N 0.957 115.557 114.554 0.077 0.000 2.708 118 T HA -0.173 4.174 4.350 -0.005 0.000 0.266 118 T C 1.920 176.624 174.700 0.007 0.000 1.037 118 T CA 1.357 63.505 62.100 0.080 0.000 1.146 118 T CB -0.132 68.835 68.868 0.165 0.000 0.865 118 T HN 0.275 nan 8.240 nan 0.000 0.435 119 K N 0.420 120.809 120.400 -0.019 0.000 2.097 119 K HA -0.123 4.195 4.320 -0.005 0.000 0.206 119 K C 2.410 178.976 176.600 -0.056 0.000 1.049 119 K CA 1.345 57.606 56.287 -0.043 0.000 0.933 119 K CB -0.046 32.426 32.500 -0.047 0.000 0.717 119 K HN 0.252 nan 8.250 nan 0.000 0.442 120 E N 0.627 120.791 120.200 -0.060 0.000 2.075 120 E HA -0.049 4.299 4.350 -0.005 0.000 0.190 120 E C 1.365 177.878 176.600 -0.146 0.000 0.969 120 E CA 1.145 57.495 56.400 -0.084 0.000 0.815 120 E CB 0.382 30.043 29.700 -0.065 0.000 0.776 120 E HN -0.056 nan 8.360 nan 0.000 0.457 121 K N -1.163 119.120 120.400 -0.194 0.000 2.354 121 K HA 0.259 4.577 4.320 -0.005 0.000 0.194 121 K C 0.845 177.185 176.600 -0.433 0.000 1.038 121 K CA 0.695 56.720 56.287 -0.437 0.000 1.052 121 K CB 1.154 33.320 32.500 -0.557 0.000 0.861 121 K HN 0.276 nan 8.250 nan 0.000 0.535 122 G N 2.226 110.938 108.800 -0.147 0.000 2.136 122 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.242 122 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.242 122 G C 0.094 175.058 174.900 0.106 0.000 0.989 122 G CA 0.469 45.592 45.100 0.039 0.000 0.682 122 G HN 0.215 nan 8.290 nan 0.000 0.522 123 T N 1.085 115.684 114.554 0.074 0.000 2.908 123 T HA 0.413 4.761 4.350 -0.005 0.000 0.301 123 T C 0.939 175.696 174.700 0.096 0.000 1.019 123 T CA 0.479 62.651 62.100 0.121 0.000 1.152 123 T CB 1.101 70.068 68.868 0.166 0.000 0.966 123 T HN 0.390 nan 8.240 nan 0.000 0.540 124 I N 3.161 123.712 120.570 -0.032 0.000 2.392 124 I HA 0.359 4.526 4.170 -0.005 0.000 0.295 124 I C -0.138 176.109 176.117 0.217 0.000 0.985 124 I CA -1.065 60.250 61.300 0.025 0.000 1.221 124 I CB 1.324 39.076 38.000 -0.414 0.000 1.366 124 I HN 0.370 nan 8.210 nan 0.000 0.467 125 L N 6.250 127.652 121.223 0.298 0.000 2.276 125 L HA 0.381 4.718 4.340 -0.005 0.000 0.286 125 L C -0.182 176.899 176.870 0.350 0.000 1.061 125 L CA 0.196 55.146 54.840 0.185 0.000 0.807 125 L CB 0.967 42.913 42.059 -0.188 0.000 1.177 125 L HN 0.624 nan 8.230 nan 0.000 0.429 126 E N 4.567 124.943 120.200 0.293 0.000 2.129 126 E HA 0.311 4.659 4.350 -0.005 0.000 0.268 126 E C -1.516 175.103 176.600 0.032 0.000 0.900 126 E CA -0.914 55.594 56.400 0.181 0.000 0.755 126 E CB 1.348 31.201 29.700 0.254 0.000 1.117 126 E HN 0.641 nan 8.360 nan 0.000 0.410 127 L N 5.405 126.624 121.223 -0.007 0.000 2.281 127 L HA 0.320 4.658 4.340 -0.005 0.000 0.285 127 L C -0.589 176.239 176.870 -0.069 0.000 1.074 127 L CA -0.279 54.537 54.840 -0.041 0.000 0.817 127 L CB 0.798 42.853 42.059 -0.007 0.000 1.168 127 L HN 0.441 nan 8.230 nan 0.000 0.434 128 N N 5.265 123.917 118.700 -0.080 0.000 2.411 128 N HA 0.186 4.924 4.740 -0.005 0.000 0.259 128 N C -0.261 175.153 175.510 -0.159 0.000 1.103 128 N CA 0.095 53.082 53.050 -0.106 0.000 0.954 128 N CB 0.478 38.912 38.487 -0.089 0.000 1.085 128 N HN 0.771 nan 8.380 nan 0.000 0.485 129 L N 2.069 123.175 121.223 -0.195 0.000 3.066 129 L HA 0.203 4.541 4.340 -0.005 0.000 0.265 129 L C 0.327 177.024 176.870 -0.289 0.000 1.232 129 L CA -0.042 54.632 54.840 -0.277 0.000 1.031 129 L CB 0.121 42.028 42.059 -0.254 0.000 1.379 129 L HN 0.564 nan 8.230 nan 0.000 0.563 130 S N -2.767 112.786 115.700 -0.245 0.000 3.093 130 S HA 0.040 4.507 4.470 -0.005 0.000 0.251 130 S C 0.015 174.500 174.600 -0.191 0.000 0.905 130 S CA -0.534 57.501 58.200 -0.275 0.000 1.124 130 S CB -0.496 62.532 63.200 -0.287 0.000 1.124 130 S HN 0.239 nan 8.310 nan 0.000 0.574 131 C N 5.509 124.720 119.300 -0.148 0.000 2.648 131 C HA 0.384 4.841 4.460 -0.005 0.000 0.406 131 C C -1.241 173.700 174.990 -0.082 0.000 1.406 131 C CA -0.884 58.078 59.018 -0.093 0.000 1.610 131 C CB 0.155 27.852 27.740 -0.071 0.000 2.451 131 C HN 0.513 nan 8.230 nan 0.000 0.608 132 P HA 0.167 nan 4.420 nan 0.000 0.266 132 P C 0.088 177.391 177.300 0.004 0.000 1.381 132 P CA 0.548 63.637 63.100 -0.019 0.000 0.940 132 P CB 0.067 31.771 31.700 0.007 0.000 1.435 133 N N -0.538 118.161 118.700 -0.001 0.000 2.159 133 N HA 0.105 4.842 4.740 -0.005 0.000 0.217 133 N C -0.265 175.249 175.510 0.007 0.000 1.223 133 N CA 0.138 53.196 53.050 0.013 0.000 0.896 133 N CB 1.303 39.803 38.487 0.021 0.000 1.064 133 N HN -0.021 nan 8.380 nan 0.000 0.518 134 V N 2.828 122.739 119.914 -0.004 0.000 2.350 134 V HA 0.359 4.476 4.120 -0.005 0.000 0.276 134 V C -2.222 173.866 176.094 -0.010 0.000 1.028 134 V CA -1.861 60.436 62.300 -0.005 0.000 0.860 134 V CB 1.363 33.181 31.823 -0.007 0.000 0.990 134 V HN -0.108 nan 8.190 nan 0.000 0.453 135 P HA 0.209 nan 4.420 nan 0.000 0.263 135 P C 1.043 178.332 177.300 -0.018 0.000 1.195 135 P CA 1.279 64.367 63.100 -0.020 0.000 0.762 135 P CB 0.560 32.248 31.700 -0.020 0.000 0.799 136 G N 2.076 110.863 108.800 -0.022 0.000 2.179 136 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.260 136 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.260 136 G C 0.127 175.021 174.900 -0.011 0.000 0.977 136 G CA -0.195 44.895 45.100 -0.016 0.000 0.641 136 G HN 0.527 nan 8.290 nan 0.000 0.533 137 K N 1.181 121.574 120.400 -0.013 0.000 2.753 137 K HA 0.329 4.646 4.320 -0.005 0.000 0.185 137 K C -2.422 174.161 176.600 -0.027 0.000 1.071 137 K CA -1.235 55.044 56.287 -0.013 0.000 0.999 137 K CB 2.446 34.940 32.500 -0.009 0.000 1.244 137 K HN 0.335 nan 8.250 nan 0.000 0.594 138 P HA 0.143 nan 4.420 nan 0.000 0.274 138 P C -0.536 176.723 177.300 -0.070 0.000 1.246 138 P CA -0.515 62.570 63.100 -0.025 0.000 0.795 138 P CB 0.744 32.443 31.700 -0.000 0.000 1.006 139 Q N 0.088 119.836 119.800 -0.087 0.000 2.242 139 Q HA 0.012 4.349 4.340 -0.005 0.000 0.284 139 Q C 1.285 177.134 176.000 -0.251 0.000 1.130 139 Q CA 0.183 55.843 55.803 -0.239 0.000 0.940 139 Q CB -0.253 28.202 28.738 -0.473 0.000 1.146 139 Q HN 0.133 nan 8.270 nan 0.000 0.388 140 V N 2.835 122.578 119.914 -0.284 0.000 2.392 140 V HA -0.278 3.840 4.120 -0.005 0.000 0.249 140 V C 1.907 177.842 176.094 -0.265 0.000 1.059 140 V CA 2.323 64.442 62.300 -0.301 0.000 1.051 140 V CB -0.796 30.703 31.823 -0.541 0.000 0.658 140 V HN 1.071 nan 8.190 nan 0.000 0.455 141 G N -1.865 106.745 108.800 -0.316 0.000 2.498 141 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.219 141 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.219 141 G C 1.135 175.911 174.900 -0.206 0.000 1.119 141 G CA 0.372 45.336 45.100 -0.226 0.000 0.766 141 G HN 0.563 nan 8.290 nan 0.000 0.552 142 Y N 0.128 120.267 120.300 -0.268 0.000 2.461 142 Y HA 0.263 4.810 4.550 -0.004 0.000 0.277 142 Y C 0.241 175.847 175.900 -0.489 0.000 1.182 142 Y CA -1.148 56.733 58.100 -0.364 0.000 1.276 142 Y CB 0.355 38.690 38.460 -0.208 0.000 1.087 142 Y HN 0.086 nan 8.280 nan 0.000 0.519 143 D N -0.831 119.383 120.400 -0.310 0.000 2.473 143 D HA 0.132 4.769 4.640 -0.005 0.000 0.253 143 D C 0.079 176.262 176.300 -0.194 0.000 1.233 143 D CA -0.415 53.442 54.000 -0.239 0.000 0.908 143 D CB 0.297 41.048 40.800 -0.082 0.000 1.170 143 D HN -0.074 nan 8.370 nan 0.000 0.558 144 F N 1.265 121.255 119.950 0.066 0.000 2.407 144 F HA -0.023 4.501 4.527 -0.005 0.000 0.299 144 F C 1.924 177.772 175.800 0.081 0.000 1.097 144 F CA 0.332 58.376 58.000 0.073 0.000 1.422 144 F CB -0.013 39.024 39.000 0.062 0.000 1.067 144 F HN 0.303 nan 8.300 nan 0.000 0.539 145 D N -0.314 120.208 120.400 0.204 0.000 2.097 145 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 145 D C 2.271 178.655 176.300 0.140 0.000 0.984 145 D CA 1.882 55.975 54.000 0.156 0.000 0.826 145 D CB -0.837 40.031 40.800 0.114 0.000 0.973 145 D HN 0.167 nan 8.370 nan 0.000 0.460 146 T N 0.349 114.970 114.554 0.111 0.000 2.788 146 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 146 T C 2.019 176.827 174.700 0.181 0.000 1.044 146 T CA 1.594 63.779 62.100 0.142 0.000 1.139 146 T CB -0.526 68.396 68.868 0.091 0.000 0.867 146 T HN 0.133 nan 8.240 nan 0.000 0.454 147 T N 1.622 116.239 114.554 0.105 0.000 2.746 147 T HA -0.098 4.249 4.350 -0.005 0.000 0.267 147 T C 2.042 176.803 174.700 0.102 0.000 1.039 147 T CA 1.286 63.436 62.100 0.082 0.000 1.142 147 T CB -0.185 68.759 68.868 0.127 0.000 0.866 147 T HN 0.392 nan 8.240 nan 0.000 0.444 148 R N 1.029 121.624 120.500 0.158 0.000 2.096 148 R HA -0.131 4.206 4.340 -0.005 0.000 0.235 148 R C 2.598 178.951 176.300 0.088 0.000 1.127 148 R CA 2.017 58.219 56.100 0.169 0.000 0.968 148 R CB -0.597 29.877 30.300 0.289 0.000 0.861 148 R HN 0.545 nan 8.270 nan 0.000 0.440 149 T N -1.899 112.727 114.554 0.119 0.000 2.777 149 T HA -0.155 4.192 4.350 -0.005 0.000 0.266 149 T C 1.795 176.499 174.700 0.008 0.000 1.040 149 T CA 1.142 63.284 62.100 0.070 0.000 1.141 149 T CB -0.641 68.264 68.868 0.061 0.000 0.868 149 T HN 0.285 nan 8.240 nan 0.000 0.444 150 Y N 1.821 122.074 120.300 -0.079 0.000 2.128 150 Y HA 0.037 4.584 4.550 -0.005 0.000 0.284 150 Y C 2.522 178.316 175.900 -0.176 0.000 1.154 150 Y CA 1.186 59.221 58.100 -0.109 0.000 1.149 150 Y CB -0.544 37.858 38.460 -0.096 0.000 0.976 150 Y HN 0.154 nan 8.280 nan 0.000 0.505 151 L N -0.644 120.499 121.223 -0.133 0.000 2.083 151 L HA -0.245 4.092 4.340 -0.005 0.000 0.209 151 L C 2.458 179.039 176.870 -0.481 0.000 1.083 151 L CA 1.534 56.107 54.840 -0.446 0.000 0.752 151 L CB -0.518 40.896 42.059 -1.076 0.000 0.899 151 L HN 0.229 nan 8.230 nan 0.000 0.433 152 Q N 0.699 120.305 119.800 -0.323 0.000 2.046 152 Q HA -0.161 4.176 4.340 -0.005 0.000 0.200 152 Q C 2.121 178.143 176.000 0.037 0.000 0.975 152 Q CA 1.675 57.518 55.803 0.066 0.000 0.836 152 Q CB 0.036 28.903 28.738 0.215 0.000 0.896 152 Q HN 0.270 nan 8.270 nan 0.000 0.428 153 K N -0.637 119.742 120.400 -0.035 0.000 2.103 153 K HA -0.030 4.287 4.320 -0.005 0.000 0.204 153 K C 2.049 178.605 176.600 -0.074 0.000 1.052 153 K CA 1.264 57.517 56.287 -0.056 0.000 0.945 153 K CB -0.065 32.367 32.500 -0.113 0.000 0.722 153 K HN 0.098 nan 8.250 nan 0.000 0.443 154 V N 1.297 121.140 119.914 -0.119 0.000 2.427 154 V HA -0.201 3.917 4.120 -0.005 0.000 0.248 154 V C 2.217 178.223 176.094 -0.146 0.000 1.051 154 V CA 1.610 63.791 62.300 -0.197 0.000 1.048 154 V CB -0.267 31.350 31.823 -0.343 0.000 0.666 154 V HN 0.247 nan 8.190 nan 0.000 0.456 155 S N -0.378 115.326 115.700 0.007 0.000 2.359 155 S HA -0.247 4.221 4.470 -0.005 0.000 0.224 155 S C 1.949 176.627 174.600 0.129 0.000 1.035 155 S CA 1.827 60.143 58.200 0.193 0.000 1.018 155 S CB -0.247 63.149 63.200 0.326 0.000 0.876 155 S HN 0.693 nan 8.310 nan 0.000 0.448 156 E N 0.928 121.181 120.200 0.087 0.000 2.051 156 E HA -0.099 4.248 4.350 -0.005 0.000 0.192 156 E C 2.338 178.960 176.600 0.037 0.000 0.991 156 E CA 1.097 57.533 56.400 0.060 0.000 0.799 156 E CB -0.231 29.496 29.700 0.045 0.000 0.748 156 E HN 0.503 nan 8.360 nan 0.000 0.449 157 A N 0.110 122.942 122.820 0.019 0.000 1.929 157 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 157 A C 1.920 179.545 177.584 0.069 0.000 1.176 157 A CA 1.106 53.154 52.037 0.019 0.000 0.628 157 A CB -0.481 18.510 19.000 -0.015 0.000 0.816 157 A HN 0.409 nan 8.150 nan 0.000 0.444 158 Y N -0.840 119.402 120.300 -0.097 0.000 2.301 158 Y HA 0.300 4.848 4.550 -0.003 0.000 0.295 158 Y C 1.778 177.667 175.900 -0.018 0.000 1.126 158 Y CA 0.972 59.017 58.100 -0.091 0.000 1.154 158 Y CB 0.169 38.501 38.460 -0.213 0.000 1.075 158 Y HN 0.461 nan 8.280 nan 0.000 0.534 159 G N 1.374 110.181 108.800 0.013 0.000 2.166 159 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.260 159 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.260 159 G C -0.322 174.520 174.900 -0.097 0.000 0.986 159 G CA 0.823 45.910 45.100 -0.022 0.000 0.683 159 G HN 0.354 nan 8.290 nan 0.000 0.527 160 L N -0.644 120.444 121.223 -0.225 0.000 2.309 160 L HA 0.546 4.883 4.340 -0.005 0.000 0.261 160 L C -2.211 174.779 176.870 0.201 0.000 1.021 160 L CA -2.855 51.879 54.840 -0.177 0.000 0.823 160 L CB 1.997 43.737 42.059 -0.530 0.000 1.366 160 L HN -0.245 nan 8.230 nan 0.000 0.423 161 P HA -0.021 nan 4.420 nan 0.000 0.261 161 P C -1.217 176.390 177.300 0.512 0.000 1.173 161 P CA 0.543 63.814 63.100 0.285 0.000 0.760 161 P CB 0.045 31.872 31.700 0.212 0.000 0.783 162 F N 0.929 120.995 119.950 0.194 0.000 2.754 162 F HA 0.889 5.413 4.527 -0.005 0.000 0.320 162 F C -0.289 175.325 175.800 -0.310 0.000 1.156 162 F CA -1.159 56.900 58.000 0.098 0.000 0.950 162 F CB 0.767 39.810 39.000 0.072 0.000 1.388 162 F HN 0.358 nan 8.300 nan 0.000 0.485 163 G N -0.309 108.069 108.800 -0.704 0.000 2.658 163 G HA2 0.687 4.644 3.960 -0.005 0.000 0.292 163 G HA3 0.687 4.644 3.960 -0.005 0.000 0.292 163 G C -1.836 172.608 174.900 -0.760 0.000 1.320 163 G CA -0.645 43.427 45.100 -1.714 0.000 0.933 163 G HN 1.458 nan 8.290 nan 0.000 0.476 164 V N -1.979 117.529 119.914 -0.677 0.000 2.656 164 V HA 0.803 4.920 4.120 -0.005 0.000 0.307 164 V C -0.696 175.243 176.094 -0.258 0.000 1.051 164 V CA -1.494 60.617 62.300 -0.316 0.000 0.893 164 V CB 1.723 33.406 31.823 -0.234 0.000 0.999 164 V HN 0.641 nan 8.190 nan 0.000 0.426 165 K N 5.146 125.448 120.400 -0.164 0.000 2.267 165 K HA 0.586 4.903 4.320 -0.005 0.000 0.282 165 K C -0.412 176.096 176.600 -0.154 0.000 1.078 165 K CA -0.349 55.863 56.287 -0.125 0.000 0.903 165 K CB 0.695 33.144 32.500 -0.086 0.000 1.111 165 K HN 0.776 nan 8.250 nan 0.000 0.475 166 M N 6.109 125.613 119.600 -0.159 0.000 2.367 166 M HA 0.408 4.885 4.480 -0.005 0.000 0.339 166 M C -2.175 173.997 176.300 -0.214 0.000 1.177 166 M CA -2.912 52.284 55.300 -0.173 0.000 1.068 166 M CB 0.948 33.450 32.600 -0.164 0.000 1.602 166 M HN 0.448 nan 8.290 nan 0.000 0.457 167 P HA 0.308 nan 4.420 nan 0.000 0.276 167 P C -2.745 174.285 177.300 -0.450 0.000 1.244 167 P CA -1.361 61.460 63.100 -0.465 0.000 0.801 167 P CB -0.516 30.631 31.700 -0.922 0.000 1.006 168 P HA 0.172 nan 4.420 nan 0.000 0.276 168 P C -1.095 175.897 177.300 -0.514 0.000 1.230 168 P CA 0.323 63.259 63.100 -0.273 0.000 0.776 168 P CB 0.170 31.761 31.700 -0.183 0.000 0.888 169 Y N 1.262 121.436 120.300 -0.210 0.000 2.457 169 Y HA 0.429 4.976 4.550 -0.005 0.000 0.333 169 Y C 0.858 176.276 175.900 -0.804 0.000 1.119 169 Y CA -0.473 57.470 58.100 -0.261 0.000 1.143 169 Y CB 1.216 39.695 38.460 0.032 0.000 1.230 169 Y HN 0.231 nan 8.280 nan 0.000 0.469 170 F N -0.323 119.640 119.950 0.021 0.000 2.772 170 F HA 0.241 4.766 4.527 -0.004 0.000 0.316 170 F C -0.337 175.345 175.800 -0.197 0.000 1.114 170 F CA -0.420 57.541 58.000 -0.064 0.000 1.191 170 F CB 0.881 39.886 39.000 0.009 0.000 1.065 170 F HN 0.319 nan 8.300 nan 0.000 0.534 171 D N 0.491 120.720 120.400 -0.286 0.000 2.855 171 D HA 0.255 4.892 4.640 -0.005 0.000 0.241 171 D C 0.949 176.958 176.300 -0.486 0.000 1.277 171 D CA -0.291 53.523 54.000 -0.311 0.000 0.918 171 D CB 1.286 41.863 40.800 -0.372 0.000 1.462 171 D HN -0.148 nan 8.370 nan 0.000 0.559 172 I N 2.797 123.201 120.570 -0.276 0.000 2.194 172 I HA -0.224 3.943 4.170 -0.005 0.000 0.246 172 I C 2.391 178.447 176.117 -0.102 0.000 1.093 172 I CA 1.391 62.637 61.300 -0.091 0.000 1.355 172 I CB -1.626 36.392 38.000 0.029 0.000 1.046 172 I HN 0.561 nan 8.210 nan 0.000 0.413 173 A N 0.156 122.883 122.820 -0.156 0.000 1.948 173 A HA -0.250 4.067 4.320 -0.005 0.000 0.220 173 A C 2.181 179.737 177.584 -0.046 0.000 1.177 173 A CA 1.893 53.860 52.037 -0.117 0.000 0.636 173 A CB -1.213 17.699 19.000 -0.147 0.000 0.815 173 A HN 0.586 nan 8.150 nan 0.000 0.449 174 H N -2.766 116.237 119.070 -0.113 0.000 2.436 174 H HA -0.013 4.540 4.556 -0.005 0.000 0.294 174 H C 1.795 176.935 175.328 -0.314 0.000 1.048 174 H CA 0.805 56.787 56.048 -0.110 0.000 1.353 174 H CB -0.088 29.727 29.762 0.089 0.000 1.414 174 H HN 0.509 nan 8.280 nan 0.000 0.536 175 F N 1.576 121.432 119.950 -0.158 0.000 2.095 175 F HA -0.213 4.311 4.527 -0.004 0.000 0.298 175 F C 2.054 177.624 175.800 -0.382 0.000 1.104 175 F CA 1.063 58.834 58.000 -0.382 0.000 1.232 175 F CB -0.564 38.223 39.000 -0.355 0.000 0.987 175 F HN 0.165 nan 8.300 nan 0.000 0.475 176 D N -0.481 119.881 120.400 -0.064 0.000 2.097 176 D HA -0.192 4.446 4.640 -0.005 0.000 0.195 176 D C 2.276 178.462 176.300 -0.191 0.000 0.989 176 D CA 1.238 55.170 54.000 -0.113 0.000 0.827 176 D CB -0.567 40.188 40.800 -0.075 0.000 0.966 176 D HN 0.161 nan 8.370 nan 0.000 0.456 177 M N 1.123 120.545 119.600 -0.296 0.000 2.086 177 M HA -0.050 4.427 4.480 -0.005 0.000 0.261 177 M C 1.939 177.792 176.300 -0.746 0.000 1.067 177 M CA 1.326 56.294 55.300 -0.554 0.000 1.116 177 M CB -0.494 31.630 32.600 -0.793 0.000 1.348 177 M HN -0.007 nan 8.290 nan 0.000 0.407 178 A N -0.388 121.992 122.820 -0.734 0.000 1.877 178 A HA 0.007 4.324 4.320 -0.005 0.000 0.216 178 A C 2.365 179.997 177.584 0.081 0.000 1.186 178 A CA 2.201 54.078 52.037 -0.266 0.000 0.620 178 A CB -1.486 17.536 19.000 0.036 0.000 0.822 178 A HN 0.618 nan 8.150 nan 0.000 0.443 179 A N -0.206 122.702 122.820 0.146 0.000 1.902 179 A HA 0.160 4.477 4.320 -0.005 0.000 0.217 179 A C 2.514 180.131 177.584 0.055 0.000 1.181 179 A CA 2.137 54.295 52.037 0.202 0.000 0.623 179 A CB -1.048 17.978 19.000 0.043 0.000 0.818 179 A HN 1.094 nan 8.150 nan 0.000 0.443 180 A N -0.529 122.267 122.820 -0.040 0.000 1.908 180 A HA -0.023 4.295 4.320 -0.005 0.000 0.218 180 A C 2.239 179.816 177.584 -0.011 0.000 1.181 180 A CA 1.862 53.870 52.037 -0.048 0.000 0.627 180 A CB -0.947 18.000 19.000 -0.089 0.000 0.818 180 A HN 0.394 nan 8.150 nan 0.000 0.445 181 V N 0.097 120.013 119.914 0.002 0.000 2.295 181 V HA -0.266 3.851 4.120 -0.005 0.000 0.246 181 V C 2.574 178.819 176.094 0.251 0.000 1.049 181 V CA 2.008 64.390 62.300 0.138 0.000 1.024 181 V CB -0.809 31.116 31.823 0.169 0.000 0.648 181 V HN 0.577 nan 8.190 nan 0.000 0.447 182 L N 0.281 121.615 121.223 0.184 0.000 2.042 182 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 182 L C 2.279 179.235 176.870 0.144 0.000 1.076 182 L CA 1.454 56.399 54.840 0.175 0.000 0.749 182 L CB -0.734 41.373 42.059 0.081 0.000 0.893 182 L HN 0.385 nan 8.230 nan 0.000 0.432 183 N N -0.241 118.501 118.700 0.070 0.000 2.573 183 N HA -0.139 4.599 4.740 -0.005 0.000 0.187 183 N C 0.946 176.422 175.510 -0.056 0.000 1.107 183 N CA 0.843 53.897 53.050 0.006 0.000 0.918 183 N CB -0.200 38.279 38.487 -0.013 0.000 0.966 183 N HN 0.324 nan 8.380 nan 0.000 0.448 184 D N -0.623 119.711 120.400 -0.110 0.000 2.340 184 D HA 0.040 4.677 4.640 -0.005 0.000 0.220 184 D C -0.492 175.384 176.300 -0.706 0.000 1.039 184 D CA 0.315 54.074 54.000 -0.401 0.000 0.866 184 D CB 0.067 40.552 40.800 -0.525 0.000 0.913 184 D HN 0.133 nan 8.370 nan 0.000 0.523 185 F N -0.079 119.867 119.950 -0.007 0.000 2.430 185 F HA 0.306 4.830 4.527 -0.005 0.000 0.362 185 F C -1.655 174.116 175.800 -0.048 0.000 1.103 185 F CA -2.180 55.818 58.000 -0.004 0.000 1.045 185 F CB 2.059 41.071 39.000 0.020 0.000 1.276 185 F HN -0.243 nan 8.300 nan 0.000 0.444 186 P HA -0.072 nan 4.420 nan 0.000 0.221 186 P C 1.726 179.034 177.300 0.013 0.000 1.150 186 P CA 1.061 64.175 63.100 0.023 0.000 0.800 186 P CB 0.357 32.066 31.700 0.015 0.000 0.787 187 L N -1.338 119.919 121.223 0.057 0.000 2.353 187 L HA -0.061 4.276 4.340 -0.005 0.000 0.220 187 L C 0.545 177.233 176.870 -0.303 0.000 1.133 187 L CA 0.471 55.331 54.840 0.034 0.000 0.798 187 L CB -0.617 41.610 42.059 0.281 0.000 0.922 187 L HN -0.186 nan 8.230 nan 0.000 0.445 188 V N 1.696 121.349 119.914 -0.436 0.000 2.381 188 V HA -0.006 4.111 4.120 -0.005 0.000 0.257 188 V C 1.101 176.995 176.094 -0.334 0.000 1.057 188 V CA 0.271 62.172 62.300 -0.665 0.000 1.013 188 V CB 0.461 31.997 31.823 -0.478 0.000 1.069 188 V HN 0.249 nan 8.190 nan 0.000 0.484 189 K N 4.145 124.377 120.400 -0.280 0.000 2.352 189 K HA 0.226 4.544 4.320 -0.005 0.000 0.194 189 K C 0.140 176.763 176.600 0.038 0.000 1.038 189 K CA 0.564 56.826 56.287 -0.042 0.000 1.023 189 K CB 0.510 33.069 32.500 0.098 0.000 0.840 189 K HN 0.672 nan 8.250 nan 0.000 0.519 190 F N -0.845 118.959 119.950 -0.244 0.000 2.613 190 F HA 0.635 5.159 4.527 -0.005 0.000 0.310 190 F C -0.975 174.587 175.800 -0.397 0.000 1.085 190 F CA -1.547 56.231 58.000 -0.370 0.000 0.945 190 F CB 1.077 39.636 39.000 -0.735 0.000 1.298 190 F HN -0.289 nan 8.300 nan 0.000 0.455 191 I N 2.126 122.567 120.570 -0.216 0.000 2.447 191 I HA 0.337 4.505 4.170 -0.005 0.000 0.287 191 I C -0.868 175.170 176.117 -0.131 0.000 1.023 191 I CA -0.706 60.436 61.300 -0.264 0.000 1.083 191 I CB 2.284 40.127 38.000 -0.261 0.000 1.245 191 I HN 0.663 nan 8.210 nan 0.000 0.434 192 T N 4.897 119.377 114.554 -0.124 0.000 2.733 192 T HA 0.294 4.642 4.350 -0.005 0.000 0.294 192 T C -0.433 174.256 174.700 -0.019 0.000 0.956 192 T CA -0.224 61.885 62.100 0.014 0.000 0.987 192 T CB 0.281 69.187 68.868 0.062 0.000 0.920 192 T HN 0.535 nan 8.240 nan 0.000 0.470 193 C N 4.940 124.270 119.300 0.051 0.000 2.293 193 C HA 0.801 5.258 4.460 -0.005 0.000 0.323 193 C C 0.327 175.391 174.990 0.123 0.000 1.240 193 C CA -0.874 58.189 59.018 0.076 0.000 1.497 193 C CB -0.974 26.855 27.740 0.147 0.000 2.171 193 C HN 0.836 nan 8.230 nan 0.000 0.465 194 V N 1.634 121.606 119.914 0.096 0.000 3.188 194 V HA 0.658 4.775 4.120 -0.005 0.000 0.305 194 V C -0.603 175.503 176.094 0.021 0.000 1.232 194 V CA -0.675 61.651 62.300 0.044 0.000 1.043 194 V CB 1.609 33.467 31.823 0.058 0.000 1.068 194 V HN 0.682 nan 8.190 nan 0.000 0.439 195 N N 1.201 119.885 118.700 -0.026 0.000 2.317 195 N HA 0.240 4.978 4.740 -0.005 0.000 0.245 195 N C 0.466 175.987 175.510 0.017 0.000 1.294 195 N CA 0.604 53.639 53.050 -0.024 0.000 0.924 195 N CB 1.365 39.804 38.487 -0.080 0.000 1.186 195 N HN 1.184 nan 8.380 nan 0.000 0.495 196 S N 0.351 116.067 115.700 0.027 0.000 2.558 196 S HA 0.052 4.520 4.470 -0.005 0.000 0.287 196 S C 0.757 175.407 174.600 0.083 0.000 1.321 196 S CA -0.392 57.843 58.200 0.057 0.000 1.048 196 S CB -0.081 63.145 63.200 0.043 0.000 0.844 196 S HN 0.391 nan 8.310 nan 0.000 0.512 197 I N 2.751 123.392 120.570 0.118 0.000 2.494 197 I HA 0.172 4.339 4.170 -0.005 0.000 0.289 197 I C 1.407 177.582 176.117 0.095 0.000 1.106 197 I CA -0.028 61.371 61.300 0.165 0.000 1.369 197 I CB -0.519 37.586 38.000 0.175 0.000 1.410 197 I HN 0.872 nan 8.210 nan 0.000 0.523 198 G N 5.009 113.888 108.800 0.132 0.000 2.442 198 G HA2 0.025 3.982 3.960 -0.005 0.000 0.249 198 G HA3 0.025 3.982 3.960 -0.005 0.000 0.249 198 G C 0.525 175.473 174.900 0.080 0.000 1.263 198 G CA -0.266 44.895 45.100 0.102 0.000 0.846 198 G HN 0.872 nan 8.290 nan 0.000 0.555 199 N N -0.218 118.534 118.700 0.087 0.000 2.740 199 N HA -0.148 4.590 4.740 -0.005 0.000 0.248 199 N C 0.891 176.438 175.510 0.061 0.000 1.062 199 N CA 1.016 54.163 53.050 0.162 0.000 0.704 199 N CB -0.978 37.645 38.487 0.227 0.000 0.968 199 N HN 0.917 nan 8.380 nan 0.000 0.547 200 G N -0.169 108.582 108.800 -0.082 0.000 2.616 200 G HA2 0.542 4.499 3.960 -0.005 0.000 0.268 200 G HA3 0.542 4.499 3.960 -0.005 0.000 0.268 200 G C -0.201 174.469 174.900 -0.384 0.000 1.213 200 G CA -0.384 44.581 45.100 -0.224 0.000 0.926 200 G HN 0.215 nan 8.290 nan 0.000 0.523 201 L N 0.325 121.277 121.223 -0.452 0.000 2.439 201 L HA 0.611 4.948 4.340 -0.005 0.000 0.270 201 L C -0.864 175.804 176.870 -0.337 0.000 0.972 201 L CA -0.558 53.962 54.840 -0.532 0.000 0.836 201 L CB 2.209 43.784 42.059 -0.806 0.000 1.255 201 L HN 0.311 nan 8.230 nan 0.000 0.404 202 V N 6.346 126.094 119.914 -0.276 0.000 2.495 202 V HA 0.583 4.700 4.120 -0.005 0.000 0.298 202 V C -0.184 175.781 176.094 -0.215 0.000 1.031 202 V CA -0.364 61.808 62.300 -0.213 0.000 0.871 202 V CB 1.849 33.565 31.823 -0.178 0.000 0.988 202 V HN 0.623 nan 8.190 nan 0.000 0.432 203 I N 3.412 123.880 120.570 -0.171 0.000 2.498 203 I HA 0.400 4.568 4.170 -0.005 0.000 0.290 203 I C -0.694 175.345 176.117 -0.131 0.000 1.032 203 I CA -0.571 60.637 61.300 -0.152 0.000 1.073 203 I CB 2.120 40.050 38.000 -0.116 0.000 1.251 203 I HN 0.500 nan 8.210 nan 0.000 0.426 204 D N 8.286 128.601 120.400 -0.141 0.000 2.295 204 D HA 0.202 4.840 4.640 -0.005 0.000 0.248 204 D C -1.686 174.577 176.300 -0.061 0.000 1.154 204 D CA -2.211 51.729 54.000 -0.100 0.000 0.857 204 D CB 1.845 42.574 40.800 -0.119 0.000 1.117 204 D HN 0.226 nan 8.370 nan 0.000 0.468 205 P HA -0.035 nan 4.420 nan 0.000 0.225 205 P C 1.007 178.296 177.300 -0.019 0.000 1.156 205 P CA 0.483 63.567 63.100 -0.027 0.000 0.787 205 P CB 0.272 31.962 31.700 -0.017 0.000 0.802 206 A N 2.088 124.899 122.820 -0.014 0.000 1.865 206 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 206 A C 1.820 179.397 177.584 -0.012 0.000 1.191 206 A CA 2.392 54.425 52.037 -0.007 0.000 0.623 206 A CB -1.440 17.561 19.000 0.002 0.000 0.826 206 A HN 0.390 nan 8.150 nan 0.000 0.444 207 N N -1.819 116.869 118.700 -0.020 0.000 2.205 207 N HA 0.155 4.892 4.740 -0.005 0.000 0.201 207 N C -0.090 175.403 175.510 -0.028 0.000 1.128 207 N CA 0.653 53.691 53.050 -0.021 0.000 0.867 207 N CB 0.013 38.488 38.487 -0.021 0.000 0.996 207 N HN 0.569 nan 8.380 nan 0.000 0.503 208 E N -1.352 118.827 120.200 -0.035 0.000 2.791 208 E HA -0.172 4.175 4.350 -0.005 0.000 0.271 208 E C -0.924 175.649 176.600 -0.046 0.000 1.044 208 E CA 1.016 57.394 56.400 -0.037 0.000 0.814 208 E CB -2.136 27.548 29.700 -0.026 0.000 1.400 208 E HN 0.436 nan 8.360 nan 0.000 0.423 209 T N 0.356 114.874 114.554 -0.061 0.000 2.856 209 T HA 0.491 4.838 4.350 -0.005 0.000 0.283 209 T C 0.502 175.136 174.700 -0.110 0.000 1.008 209 T CA -0.387 61.672 62.100 -0.069 0.000 0.997 209 T CB 1.884 70.717 68.868 -0.059 0.000 0.992 209 T HN 0.275 nan 8.240 nan 0.000 0.454 210 V N 1.953 121.803 119.914 -0.107 0.000 3.178 210 V HA 0.176 4.293 4.120 -0.005 0.000 0.306 210 V C 1.503 177.473 176.094 -0.207 0.000 1.107 210 V CA 0.226 62.437 62.300 -0.149 0.000 1.195 210 V CB 0.128 31.890 31.823 -0.103 0.000 0.993 210 V HN 0.832 nan 8.190 nan 0.000 0.493 211 V N 1.562 121.291 119.914 -0.309 0.000 3.471 211 V HA 0.371 4.488 4.120 -0.005 0.000 0.258 211 V C 0.769 176.697 176.094 -0.277 0.000 1.192 211 V CA 0.922 62.917 62.300 -0.508 0.000 1.116 211 V CB -0.950 30.207 31.823 -1.109 0.000 0.792 211 V HN 0.923 nan 8.190 nan 0.000 0.459 212 I N -2.778 117.707 120.570 -0.143 0.000 2.740 212 I HA 0.568 4.735 4.170 -0.005 0.000 0.303 212 I C 0.931 177.041 176.117 -0.011 0.000 1.044 212 I CA -0.944 60.337 61.300 -0.033 0.000 1.064 212 I CB 2.246 40.245 38.000 -0.000 0.000 1.249 212 I HN -0.090 nan 8.210 nan 0.000 0.433 213 K N 2.443 122.853 120.400 0.018 0.000 2.044 213 K HA 0.260 4.577 4.320 -0.005 0.000 0.204 213 K C -1.602 175.017 176.600 0.032 0.000 1.049 213 K CA 0.326 56.627 56.287 0.022 0.000 0.945 213 K CB -0.810 31.706 32.500 0.028 0.000 0.724 213 K HN 0.538 nan 8.250 nan 0.000 0.440 214 P HA 0.029 nan 4.420 nan 0.000 0.269 214 P C -1.168 176.165 177.300 0.056 0.000 1.209 214 P CA 0.409 63.533 63.100 0.040 0.000 0.776 214 P CB 0.631 32.355 31.700 0.041 0.000 0.876 215 K N 1.649 122.070 120.400 0.036 0.000 3.077 215 K HA -0.263 4.055 4.320 -0.005 0.000 0.264 215 K C -0.140 176.510 176.600 0.083 0.000 1.008 215 K CA 0.407 56.708 56.287 0.023 0.000 0.740 215 K CB -1.679 30.836 32.500 0.025 0.000 1.273 215 K HN 0.443 nan 8.250 nan 0.000 0.477 216 Q N -2.461 117.389 119.800 0.083 0.000 2.461 216 Q HA -0.263 4.074 4.340 -0.005 0.000 0.273 216 Q C 0.869 177.014 176.000 0.242 0.000 1.163 216 Q CA 1.871 57.757 55.803 0.137 0.000 0.929 216 Q CB -1.826 26.980 28.738 0.113 0.000 1.334 216 Q HN 0.980 nan 8.270 nan 0.000 0.499 217 G N -2.914 105.988 108.800 0.170 0.000 2.176 217 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.232 217 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.232 217 G C -0.220 174.706 174.900 0.044 0.000 0.986 217 G CA -0.235 44.903 45.100 0.063 0.000 0.643 217 G HN 0.274 nan 8.290 nan 0.000 0.522 218 F N 1.725 121.645 119.950 -0.050 0.000 2.420 218 F HA 0.615 5.139 4.527 -0.005 0.000 0.352 218 F C 1.059 176.833 175.800 -0.044 0.000 1.108 218 F CA 0.282 58.252 58.000 -0.051 0.000 1.162 218 F CB 1.587 40.562 39.000 -0.041 0.000 1.118 218 F HN 0.330 nan 8.300 nan 0.000 0.510 219 G N 1.109 109.941 108.800 0.054 0.000 2.708 219 G HA2 0.543 4.501 3.960 -0.005 0.000 0.289 219 G HA3 0.543 4.501 3.960 -0.005 0.000 0.289 219 G C -0.807 174.091 174.900 -0.003 0.000 1.416 219 G CA -0.767 44.349 45.100 0.027 0.000 0.829 219 G HN 0.822 nan 8.290 nan 0.000 0.480 220 G N -0.808 107.994 108.800 0.004 0.000 2.432 220 G HA2 0.504 4.461 3.960 -0.005 0.000 0.257 220 G HA3 0.504 4.461 3.960 -0.005 0.000 0.257 220 G C -0.201 174.684 174.900 -0.024 0.000 1.238 220 G CA -0.353 44.749 45.100 0.003 0.000 0.838 220 G HN 0.540 nan 8.290 nan 0.000 0.547 221 L N 1.779 122.987 121.223 -0.025 0.000 2.309 221 L HA 0.706 5.043 4.340 -0.005 0.000 0.282 221 L C 0.862 177.773 176.870 0.069 0.000 1.036 221 L CA -0.518 54.299 54.840 -0.039 0.000 0.806 221 L CB 1.774 43.741 42.059 -0.152 0.000 1.220 221 L HN 0.675 nan 8.230 nan 0.000 0.429 222 G N 0.356 109.231 108.800 0.126 0.000 2.798 222 G HA2 0.742 4.699 3.960 -0.005 0.000 0.286 222 G HA3 0.742 4.699 3.960 -0.005 0.000 0.286 222 G C -0.314 174.749 174.900 0.272 0.000 1.389 222 G CA -0.168 45.037 45.100 0.175 0.000 0.894 222 G HN 0.952 nan 8.290 nan 0.000 0.488 223 G N -0.315 108.637 108.800 0.254 0.000 2.481 223 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.230 223 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.230 223 G C 1.023 176.149 174.900 0.377 0.000 1.210 223 G CA 0.449 45.777 45.100 0.380 0.000 0.936 223 G HN 0.827 nan 8.290 nan 0.000 0.583 224 K N -0.314 120.225 120.400 0.231 0.000 2.209 224 K HA -0.045 4.272 4.320 -0.005 0.000 0.204 224 K C 2.141 178.752 176.600 0.018 0.000 1.048 224 K CA 1.916 58.209 56.287 0.011 0.000 0.940 224 K CB -0.159 32.188 32.500 -0.255 0.000 0.729 224 K HN 0.491 nan 8.250 nan 0.000 0.451 225 Y N 0.394 120.752 120.300 0.096 0.000 2.256 225 Y HA -0.183 4.364 4.550 -0.005 0.000 0.288 225 Y C 2.246 178.211 175.900 0.109 0.000 1.155 225 Y CA 0.845 58.994 58.100 0.082 0.000 1.203 225 Y CB -0.325 38.177 38.460 0.070 0.000 0.980 225 Y HN -0.123 nan 8.280 nan 0.000 0.530 226 V N -0.555 119.536 119.914 0.295 0.000 3.647 226 V HA 0.007 4.124 4.120 -0.005 0.000 0.279 226 V C 1.758 177.975 176.094 0.205 0.000 1.314 226 V CA 0.171 62.619 62.300 0.246 0.000 1.125 226 V CB -0.195 31.766 31.823 0.230 0.000 0.907 226 V HN 0.318 nan 8.190 nan 0.000 0.434 227 L N 1.927 123.260 121.223 0.183 0.000 1.970 227 L HA 0.010 4.348 4.340 -0.005 0.000 0.212 227 L C -0.277 176.644 176.870 0.084 0.000 1.071 227 L CA 2.725 57.652 54.840 0.144 0.000 0.751 227 L CB -1.570 40.567 42.059 0.130 0.000 0.889 227 L HN 0.241 nan 8.230 nan 0.000 0.432 228 P HA -0.120 nan 4.420 nan 0.000 0.216 228 P C 1.579 178.943 177.300 0.108 0.000 1.150 228 P CA 1.892 65.041 63.100 0.081 0.000 0.837 228 P CB -0.201 31.557 31.700 0.096 0.000 0.786 229 T N -0.628 114.020 114.554 0.157 0.000 2.708 229 T HA -0.141 4.206 4.350 -0.005 0.000 0.266 229 T C 1.902 176.679 174.700 0.129 0.000 1.037 229 T CA 1.689 63.893 62.100 0.172 0.000 1.146 229 T CB -0.952 68.065 68.868 0.248 0.000 0.865 229 T HN 0.055 nan 8.240 nan 0.000 0.435 230 A N 1.319 124.218 122.820 0.132 0.000 1.877 230 A HA 0.018 4.335 4.320 -0.005 0.000 0.216 230 A C 2.330 179.948 177.584 0.057 0.000 1.186 230 A CA 1.203 53.330 52.037 0.150 0.000 0.620 230 A CB -0.902 18.253 19.000 0.259 0.000 0.822 230 A HN 0.464 nan 8.150 nan 0.000 0.443 231 L N -0.830 120.346 121.223 -0.079 0.000 2.083 231 L HA -0.214 4.124 4.340 -0.005 0.000 0.209 231 L C 3.100 179.936 176.870 -0.058 0.000 1.083 231 L CA 1.077 55.817 54.840 -0.166 0.000 0.752 231 L CB -0.595 41.353 42.059 -0.186 0.000 0.899 231 L HN 0.468 nan 8.230 nan 0.000 0.433 232 A N 0.025 122.850 122.820 0.007 0.000 1.898 232 A HA -0.200 4.117 4.320 -0.005 0.000 0.216 232 A C 2.100 179.648 177.584 -0.061 0.000 1.181 232 A CA 1.721 53.767 52.037 0.015 0.000 0.620 232 A CB -0.596 18.486 19.000 0.137 0.000 0.819 232 A HN 0.452 nan 8.150 nan 0.000 0.442 233 N N 0.060 118.805 118.700 0.075 0.000 2.106 233 N HA -0.126 4.611 4.740 -0.005 0.000 0.188 233 N C 1.821 177.439 175.510 0.180 0.000 1.029 233 N CA 1.620 54.766 53.050 0.160 0.000 0.848 233 N CB -0.278 38.413 38.487 0.340 0.000 1.007 233 N HN 0.249 nan 8.380 nan 0.000 0.423 234 V N 2.378 122.382 119.914 0.150 0.000 2.252 234 V HA -0.268 3.850 4.120 -0.005 0.000 0.249 234 V C 2.282 178.445 176.094 0.115 0.000 1.056 234 V CA 1.660 64.055 62.300 0.159 0.000 1.022 234 V CB -0.694 31.199 31.823 0.117 0.000 0.641 234 V HN 0.455 nan 8.190 nan 0.000 0.445 235 N N -0.111 118.588 118.700 -0.003 0.000 2.188 235 N HA -0.149 4.589 4.740 -0.005 0.000 0.184 235 N C 1.902 177.371 175.510 -0.068 0.000 1.018 235 N CA 1.413 54.456 53.050 -0.012 0.000 0.858 235 N CB -0.006 38.439 38.487 -0.070 0.000 0.989 235 N HN 0.462 nan 8.380 nan 0.000 0.426 236 A N 0.559 123.185 122.820 -0.324 0.000 1.883 236 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 236 A C 1.859 179.139 177.584 -0.507 0.000 1.186 236 A CA 1.211 52.846 52.037 -0.670 0.000 0.624 236 A CB -0.946 17.035 19.000 -1.700 0.000 0.822 236 A HN 0.341 nan 8.150 nan 0.000 0.444 237 F N -1.886 117.975 119.950 -0.149 0.000 2.293 237 F HA 0.048 4.572 4.527 -0.005 0.000 0.297 237 F C 1.915 177.718 175.800 0.004 0.000 1.089 237 F CA 0.768 58.742 58.000 -0.044 0.000 1.377 237 F CB -0.586 38.422 39.000 0.014 0.000 1.051 237 F HN 0.346 nan 8.300 nan 0.000 0.511 238 F N 1.285 121.273 119.950 0.063 0.000 2.095 238 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 238 F C 2.412 178.201 175.800 -0.019 0.000 1.104 238 F CA 1.743 59.755 58.000 0.021 0.000 1.232 238 F CB -0.236 38.760 39.000 -0.007 0.000 0.987 238 F HN -0.220 nan 8.300 nan 0.000 0.475 239 R N -0.266 120.209 120.500 -0.043 0.000 2.090 239 R HA -0.034 4.303 4.340 -0.005 0.000 0.228 239 R C 2.195 178.396 176.300 -0.166 0.000 1.110 239 R CA 1.396 57.415 56.100 -0.135 0.000 0.973 239 R CB -0.234 30.032 30.300 -0.056 0.000 0.869 239 R HN 0.278 nan 8.270 nan 0.000 0.440 240 R N -0.874 119.540 120.500 -0.143 0.000 2.223 240 R HA 0.137 4.475 4.340 -0.005 0.000 0.198 240 R C 0.227 176.487 176.300 -0.067 0.000 0.984 240 R CA 0.312 56.341 56.100 -0.119 0.000 1.018 240 R CB 0.626 30.825 30.300 -0.167 0.000 0.945 240 R HN 0.085 nan 8.270 nan 0.000 0.479 241 C N 1.869 121.140 119.300 -0.048 0.000 3.075 241 C HA 0.292 4.749 4.460 -0.005 0.000 0.262 241 C C -1.553 173.372 174.990 -0.108 0.000 1.371 241 C CA -1.347 57.655 59.018 -0.028 0.000 1.594 241 C CB 0.952 28.733 27.740 0.068 0.000 1.849 241 C HN 0.256 nan 8.230 nan 0.000 0.475 242 P HA -0.057 nan 4.420 nan 0.000 0.226 242 P C 0.465 177.689 177.300 -0.126 0.000 1.153 242 P CA 1.449 64.418 63.100 -0.218 0.000 0.777 242 P CB 0.319 31.900 31.700 -0.199 0.000 0.794 243 D N -0.478 119.877 120.400 -0.075 0.000 2.340 243 D HA 0.068 4.706 4.640 -0.005 0.000 0.220 243 D C 0.716 177.005 176.300 -0.018 0.000 1.039 243 D CA 0.670 54.645 54.000 -0.041 0.000 0.866 243 D CB 0.191 40.971 40.800 -0.033 0.000 0.913 243 D HN 0.317 nan 8.370 nan 0.000 0.523 244 K N -0.171 120.218 120.400 -0.018 0.000 2.346 244 K HA 0.605 4.922 4.320 -0.005 0.000 0.238 244 K C -0.374 176.259 176.600 0.055 0.000 1.039 244 K CA -0.872 55.423 56.287 0.013 0.000 0.861 244 K CB 2.154 34.650 32.500 -0.007 0.000 1.278 244 K HN -0.177 nan 8.250 nan 0.000 0.460 245 L N 0.953 122.239 121.223 0.104 0.000 2.334 245 L HA 0.531 4.868 4.340 -0.005 0.000 0.272 245 L C -0.749 176.233 176.870 0.188 0.000 1.020 245 L CA -1.203 53.745 54.840 0.180 0.000 0.812 245 L CB 1.824 44.031 42.059 0.245 0.000 1.264 245 L HN 0.219 nan 8.230 nan 0.000 0.439 246 V N 1.552 121.631 119.914 0.273 0.000 2.448 246 V HA 0.431 4.548 4.120 -0.005 0.000 0.295 246 V C -0.631 175.727 176.094 0.439 0.000 1.025 246 V CA -0.543 61.919 62.300 0.270 0.000 0.859 246 V CB 1.575 33.561 31.823 0.273 0.000 0.988 246 V HN 0.307 nan 8.190 nan 0.000 0.431 247 F N 2.378 122.353 119.950 0.042 0.000 2.408 247 F HA 0.710 5.234 4.527 -0.005 0.000 0.344 247 F C 0.939 176.720 175.800 -0.032 0.000 1.112 247 F CA -1.371 56.594 58.000 -0.058 0.000 1.096 247 F CB 1.580 40.514 39.000 -0.110 0.000 1.129 247 F HN 0.567 nan 8.300 nan 0.000 0.486 248 G N 1.133 109.982 108.800 0.082 0.000 2.356 248 G HA2 0.452 4.409 3.960 -0.005 0.000 0.298 248 G HA3 0.452 4.409 3.960 -0.005 0.000 0.298 248 G C -1.440 173.339 174.900 -0.202 0.000 1.145 248 G CA -0.371 44.739 45.100 0.016 0.000 0.850 248 G HN 0.826 nan 8.290 nan 0.000 0.487 249 C N 1.571 120.824 119.300 -0.078 0.000 2.607 249 C HA 0.901 5.358 4.460 -0.005 0.000 0.350 249 C C 0.038 175.070 174.990 0.069 0.000 1.101 249 C CA 0.629 59.605 59.018 -0.070 0.000 1.282 249 C CB 0.243 27.983 27.740 -0.001 0.000 1.825 249 C HN 1.882 nan 8.230 nan 0.000 0.460 250 G N 3.588 112.432 108.800 0.072 0.000 2.944 250 G HA2 0.492 4.449 3.960 -0.005 0.000 0.471 250 G HA3 0.492 4.449 3.960 -0.005 0.000 0.471 250 G C 0.504 175.574 174.900 0.284 0.000 1.388 250 G CA 0.489 45.701 45.100 0.187 0.000 1.087 250 G HN 2.472 nan 8.290 nan 0.000 0.596 251 G N -0.670 108.264 108.800 0.223 0.000 2.148 251 G HA2 0.002 3.959 3.960 -0.005 0.000 0.254 251 G HA3 0.002 3.959 3.960 -0.005 0.000 0.254 251 G C 0.519 175.626 174.900 0.345 0.000 0.981 251 G CA 0.627 45.917 45.100 0.317 0.000 0.670 251 G HN 1.838 nan 8.290 nan 0.000 0.528 252 V N 0.692 120.707 119.914 0.169 0.000 2.389 252 V HA 0.449 4.566 4.120 -0.005 0.000 0.264 252 V C 0.770 176.863 176.094 -0.003 0.000 1.049 252 V CA 0.135 62.525 62.300 0.151 0.000 0.932 252 V CB 0.527 32.403 31.823 0.089 0.000 1.011 252 V HN 0.317 nan 8.190 nan 0.000 0.475 253 Y N 2.361 122.680 120.300 0.032 0.000 2.527 253 Y HA 0.319 4.867 4.550 -0.004 0.000 0.247 253 Y C 1.101 176.978 175.900 -0.039 0.000 1.138 253 Y CA 0.050 58.138 58.100 -0.021 0.000 1.228 253 Y CB 0.859 39.311 38.460 -0.013 0.000 1.252 253 Y HN 0.743 nan 8.280 nan 0.000 0.531 254 S N -2.588 113.192 115.700 0.133 0.000 2.611 254 S HA 0.476 4.943 4.470 -0.005 0.000 0.268 254 S C 0.925 175.600 174.600 0.124 0.000 1.156 254 S CA -0.391 57.858 58.200 0.083 0.000 0.817 254 S CB 0.849 64.104 63.200 0.093 0.000 1.122 254 S HN 0.109 nan 8.310 nan 0.000 0.466 255 G N 0.257 109.124 108.800 0.111 0.000 2.432 255 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.219 255 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.219 255 G C 0.965 176.005 174.900 0.233 0.000 1.135 255 G CA 1.122 46.345 45.100 0.204 0.000 0.767 255 G HN 0.879 nan 8.290 nan 0.000 0.550 256 E N 0.259 120.558 120.200 0.165 0.000 2.077 256 E HA -0.132 4.215 4.350 -0.005 0.000 0.193 256 E C 2.324 179.084 176.600 0.267 0.000 0.989 256 E CA 1.131 57.640 56.400 0.182 0.000 0.800 256 E CB -0.014 29.747 29.700 0.101 0.000 0.746 256 E HN 0.559 nan 8.360 nan 0.000 0.452 257 E N -0.023 120.321 120.200 0.240 0.000 2.150 257 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 257 E C 1.838 178.642 176.600 0.340 0.000 0.985 257 E CA 0.926 57.485 56.400 0.264 0.000 0.814 257 E CB -0.041 29.818 29.700 0.264 0.000 0.752 257 E HN 0.321 nan 8.360 nan 0.000 0.466 258 A N 0.676 123.709 122.820 0.354 0.000 1.898 258 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 258 A C 1.977 179.745 177.584 0.307 0.000 1.181 258 A CA 0.949 53.189 52.037 0.338 0.000 0.620 258 A CB -0.716 18.554 19.000 0.451 0.000 0.819 258 A HN 0.355 nan 8.150 nan 0.000 0.442 259 F N 0.898 120.975 119.950 0.211 0.000 2.091 259 F HA -0.208 4.317 4.527 -0.005 0.000 0.299 259 F C 1.903 177.823 175.800 0.201 0.000 1.103 259 F CA 1.878 60.008 58.000 0.217 0.000 1.228 259 F CB -0.311 38.742 39.000 0.088 0.000 0.984 259 F HN 0.152 nan 8.300 nan 0.000 0.477 260 L N -0.821 120.468 121.223 0.110 0.000 2.046 260 L HA -0.262 4.075 4.340 -0.005 0.000 0.208 260 L C 2.694 179.498 176.870 -0.110 0.000 1.077 260 L CA 1.432 56.241 54.840 -0.051 0.000 0.747 260 L CB -1.189 40.888 42.059 0.030 0.000 0.896 260 L HN 0.228 nan 8.230 nan 0.000 0.432 261 H N 0.079 119.130 119.070 -0.033 0.000 2.319 261 H HA -0.170 4.383 4.556 -0.005 0.000 0.297 261 H C 2.401 177.631 175.328 -0.163 0.000 1.097 261 H CA 2.041 58.049 56.048 -0.066 0.000 1.285 261 H CB 0.001 29.746 29.762 -0.029 0.000 1.368 261 H HN 0.342 nan 8.280 nan 0.000 0.495 262 I N 0.028 120.559 120.570 -0.065 0.000 2.202 262 I HA -0.246 3.921 4.170 -0.005 0.000 0.242 262 I C 2.597 178.483 176.117 -0.384 0.000 1.091 262 I CA 0.492 61.636 61.300 -0.260 0.000 1.368 262 I CB -0.165 37.657 38.000 -0.296 0.000 1.058 262 I HN 0.084 nan 8.210 nan 0.000 0.410 263 L N 1.224 122.253 121.223 -0.323 0.000 2.079 263 L HA -0.199 4.139 4.340 -0.005 0.000 0.210 263 L C 2.511 179.180 176.870 -0.335 0.000 1.081 263 L CA 2.114 56.759 54.840 -0.325 0.000 0.752 263 L CB -0.668 41.139 42.059 -0.420 0.000 0.896 263 L HN 0.218 nan 8.230 nan 0.000 0.433 264 A N -1.605 121.038 122.820 -0.296 0.000 2.067 264 A HA 0.242 4.559 4.320 -0.005 0.000 0.219 264 A C 1.827 179.129 177.584 -0.470 0.000 1.158 264 A CA 1.294 53.158 52.037 -0.287 0.000 0.661 264 A CB -0.619 18.261 19.000 -0.200 0.000 0.801 264 A HN 0.755 nan 8.150 nan 0.000 0.452 265 G N -3.219 105.222 108.800 -0.598 0.000 2.559 265 G HA2 0.301 4.258 3.960 -0.005 0.000 0.202 265 G HA3 0.301 4.258 3.960 -0.005 0.000 0.202 265 G C 0.258 174.954 174.900 -0.339 0.000 0.992 265 G CA 0.019 44.537 45.100 -0.969 0.000 0.764 265 G HN 1.278 nan 8.290 nan 0.000 0.525 266 A N 0.646 123.350 122.820 -0.194 0.000 2.440 266 A HA 0.769 5.086 4.320 -0.005 0.000 0.251 266 A C 1.336 178.830 177.584 -0.151 0.000 1.089 266 A CA 1.161 53.156 52.037 -0.070 0.000 0.779 266 A CB 0.775 19.758 19.000 -0.029 0.000 1.022 266 A HN 0.614 nan 8.150 nan 0.000 0.492 267 S N 1.379 117.025 115.700 -0.091 0.000 2.355 267 S HA 0.149 4.616 4.470 -0.005 0.000 0.216 267 S C 0.848 175.186 174.600 -0.436 0.000 1.037 267 S CA 0.567 58.653 58.200 -0.190 0.000 0.955 267 S CB -0.155 63.026 63.200 -0.032 0.000 0.877 267 S HN 0.729 nan 8.310 nan 0.000 0.488 268 M N 1.610 120.765 119.600 -0.743 0.000 2.528 268 M HA 0.505 4.982 4.480 -0.005 0.000 0.318 268 M C -0.905 175.020 176.300 -0.625 0.000 1.195 268 M CA -0.486 54.255 55.300 -0.932 0.000 1.000 268 M CB 1.372 32.971 32.600 -1.667 0.000 1.615 268 M HN -0.105 nan 8.290 nan 0.000 0.469 269 V N 2.260 121.856 119.914 -0.529 0.000 2.483 269 V HA 0.354 4.471 4.120 -0.005 0.000 0.297 269 V C -0.392 175.587 176.094 -0.192 0.000 1.027 269 V CA -0.812 61.270 62.300 -0.364 0.000 0.855 269 V CB 1.761 33.369 31.823 -0.359 0.000 0.995 269 V HN 0.776 nan 8.190 nan 0.000 0.424 270 Q N 3.075 122.773 119.800 -0.171 0.000 2.230 270 Q HA 0.734 5.072 4.340 -0.005 0.000 0.253 270 Q C -1.162 174.830 176.000 -0.013 0.000 0.919 270 Q CA -0.757 55.011 55.803 -0.058 0.000 0.908 270 Q CB 2.812 31.507 28.738 -0.071 0.000 1.245 270 Q HN 0.553 nan 8.270 nan 0.000 0.437 271 V N 1.626 121.575 119.914 0.058 0.000 2.409 271 V HA 0.404 4.521 4.120 -0.005 0.000 0.290 271 V C 0.378 176.462 176.094 -0.016 0.000 1.017 271 V CA -0.319 61.970 62.300 -0.019 0.000 0.841 271 V CB 1.107 32.869 31.823 -0.102 0.000 1.003 271 V HN 1.048 nan 8.190 nan 0.000 0.426 272 G N 2.654 111.426 108.800 -0.046 0.000 2.571 272 G HA2 0.034 3.992 3.960 -0.005 0.000 0.225 272 G HA3 0.034 3.992 3.960 -0.005 0.000 0.225 272 G C 1.277 176.167 174.900 -0.017 0.000 1.731 272 G CA 1.097 46.196 45.100 -0.003 0.000 0.858 272 G HN 0.522 nan 8.290 nan 0.000 0.611 273 T N 2.227 116.760 114.554 -0.035 0.000 2.665 273 T HA -0.123 4.225 4.350 -0.005 0.000 0.268 273 T C 2.722 177.351 174.700 -0.117 0.000 1.035 273 T CA 2.060 64.155 62.100 -0.008 0.000 1.151 273 T CB -0.561 68.321 68.868 0.022 0.000 0.862 273 T HN 0.393 nan 8.240 nan 0.000 0.438 274 A N 1.217 123.769 122.820 -0.446 0.000 1.908 274 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 274 A C 2.269 179.719 177.584 -0.224 0.000 1.181 274 A CA 1.591 53.340 52.037 -0.480 0.000 0.627 274 A CB -0.819 17.738 19.000 -0.738 0.000 0.818 274 A HN 0.428 nan 8.150 nan 0.000 0.445 275 L N -1.033 120.063 121.223 -0.213 0.000 2.056 275 L HA -0.162 4.176 4.340 -0.005 0.000 0.207 275 L C 2.341 179.174 176.870 -0.060 0.000 1.078 275 L CA 2.580 57.324 54.840 -0.162 0.000 0.749 275 L CB -0.847 41.136 42.059 -0.126 0.000 0.901 275 L HN 0.602 nan 8.230 nan 0.000 0.433 276 H N -0.426 118.584 119.070 -0.100 0.000 2.387 276 H HA -0.154 4.399 4.556 -0.005 0.000 0.299 276 H C 1.515 176.793 175.328 -0.083 0.000 1.099 276 H CA 1.965 57.947 56.048 -0.110 0.000 1.315 276 H CB 0.155 29.840 29.762 -0.129 0.000 1.380 276 H HN 0.436 nan 8.280 nan 0.000 0.513 277 D N -0.107 120.366 120.400 0.122 0.000 2.123 277 D HA -0.102 4.535 4.640 -0.005 0.000 0.200 277 D C 2.112 178.417 176.300 0.009 0.000 0.976 277 D CA 1.132 55.187 54.000 0.093 0.000 0.831 277 D CB 0.001 40.864 40.800 0.106 0.000 0.974 277 D HN 0.576 nan 8.370 nan 0.000 0.469 278 E N -0.587 119.592 120.200 -0.035 0.000 2.330 278 E HA 0.282 4.629 4.350 -0.005 0.000 0.200 278 E C 0.564 177.123 176.600 -0.069 0.000 0.922 278 E CA 0.542 56.910 56.400 -0.053 0.000 0.935 278 E CB 0.800 30.454 29.700 -0.077 0.000 0.917 278 E HN 0.170 nan 8.360 nan 0.000 0.491 279 G N 0.959 109.709 108.800 -0.084 0.000 2.661 279 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.685 279 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.685 279 G C -2.171 172.705 174.900 -0.039 0.000 1.298 279 G CA -0.301 44.762 45.100 -0.061 0.000 0.855 279 G HN 0.022 nan 8.290 nan 0.000 0.560 280 P HA -0.032 nan 4.420 nan 0.000 0.225 280 P C 1.909 179.306 177.300 0.161 0.000 1.148 280 P CA 1.113 64.322 63.100 0.181 0.000 0.779 280 P CB 0.172 31.970 31.700 0.162 0.000 0.780 281 I N -0.296 120.300 120.570 0.044 0.000 2.567 281 I HA -0.186 3.981 4.170 -0.005 0.000 0.257 281 I C 2.151 178.244 176.117 -0.039 0.000 1.184 281 I CA 0.680 61.992 61.300 0.020 0.000 1.451 281 I CB -0.241 37.757 38.000 -0.004 0.000 1.089 281 I HN -0.163 nan 8.210 nan 0.000 0.441 282 I N 0.217 120.700 120.570 -0.145 0.000 2.399 282 I HA -0.363 3.805 4.170 -0.005 0.000 0.254 282 I C 1.848 177.739 176.117 -0.377 0.000 1.146 282 I CA 1.608 62.731 61.300 -0.295 0.000 1.412 282 I CB -0.130 37.603 38.000 -0.446 0.000 1.076 282 I HN 0.117 nan 8.210 nan 0.000 0.432 283 F N 0.832 120.692 119.950 -0.150 0.000 2.234 283 F HA -0.109 4.415 4.527 -0.004 0.000 0.299 283 F C 2.523 178.220 175.800 -0.171 0.000 1.087 283 F CA 1.177 59.055 58.000 -0.202 0.000 1.340 283 F CB -0.899 38.044 39.000 -0.094 0.000 1.031 283 F HN 0.091 nan 8.300 nan 0.000 0.500 284 A N 0.038 122.893 122.820 0.059 0.000 1.898 284 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 284 A C 2.302 179.872 177.584 -0.023 0.000 1.181 284 A CA 1.553 53.609 52.037 0.031 0.000 0.620 284 A CB -0.728 18.292 19.000 0.034 0.000 0.819 284 A HN 0.320 nan 8.150 nan 0.000 0.442 285 R N -0.267 120.191 120.500 -0.070 0.000 2.073 285 R HA -0.069 4.268 4.340 -0.005 0.000 0.234 285 R C 1.923 178.148 176.300 -0.126 0.000 1.134 285 R CA 1.634 57.682 56.100 -0.086 0.000 0.952 285 R CB -0.426 29.813 30.300 -0.102 0.000 0.850 285 R HN 0.498 nan 8.270 nan 0.000 0.433 286 L N 0.843 121.905 121.223 -0.268 0.000 2.046 286 L HA -0.186 4.152 4.340 -0.005 0.000 0.208 286 L C 2.109 178.847 176.870 -0.220 0.000 1.077 286 L CA 1.083 55.653 54.840 -0.449 0.000 0.747 286 L CB -0.578 40.789 42.059 -1.152 0.000 0.896 286 L HN 0.286 nan 8.230 nan 0.000 0.432 287 N N 0.422 119.070 118.700 -0.087 0.000 2.069 287 N HA -0.236 4.501 4.740 -0.005 0.000 0.191 287 N C 1.776 177.365 175.510 0.131 0.000 1.031 287 N CA 1.405 54.557 53.050 0.171 0.000 0.852 287 N CB -0.219 38.362 38.487 0.157 0.000 1.018 287 N HN 0.337 nan 8.380 nan 0.000 0.423 288 K N 1.266 121.701 120.400 0.059 0.000 2.057 288 K HA -0.077 4.240 4.320 -0.005 0.000 0.206 288 K C 1.601 178.229 176.600 0.046 0.000 1.050 288 K CA 1.191 57.507 56.287 0.047 0.000 0.935 288 K CB 0.083 32.595 32.500 0.020 0.000 0.715 288 K HN 0.196 nan 8.250 nan 0.000 0.439 289 E N 0.384 120.606 120.200 0.037 0.000 2.107 289 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 289 E C 1.932 178.580 176.600 0.080 0.000 0.982 289 E CA 0.768 57.191 56.400 0.040 0.000 0.809 289 E CB -0.025 29.689 29.700 0.024 0.000 0.756 289 E HN 0.178 nan 8.360 nan 0.000 0.459 290 L N 1.428 122.748 121.223 0.161 0.000 2.056 290 L HA -0.192 4.145 4.340 -0.005 0.000 0.207 290 L C 2.068 179.034 176.870 0.160 0.000 1.078 290 L CA 1.762 56.738 54.840 0.228 0.000 0.749 290 L CB -0.348 41.950 42.059 0.398 0.000 0.901 290 L HN 0.059 nan 8.230 nan 0.000 0.433 291 Q N -0.685 119.202 119.800 0.144 0.000 2.061 291 Q HA -0.271 4.066 4.340 -0.005 0.000 0.204 291 Q C 2.201 178.232 176.000 0.052 0.000 0.984 291 Q CA 1.976 57.842 55.803 0.105 0.000 0.846 291 Q CB -0.289 28.506 28.738 0.095 0.000 0.902 291 Q HN 0.603 nan 8.270 nan 0.000 0.421 292 E N 0.630 120.848 120.200 0.028 0.000 2.085 292 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 292 E C 1.915 178.482 176.600 -0.055 0.000 0.994 292 E CA 0.973 57.367 56.400 -0.010 0.000 0.801 292 E CB -0.051 29.642 29.700 -0.012 0.000 0.743 292 E HN 0.360 nan 8.360 nan 0.000 0.453 293 I N 0.270 120.791 120.570 -0.082 0.000 2.252 293 I HA -0.288 3.880 4.170 -0.005 0.000 0.245 293 I C 2.607 178.589 176.117 -0.224 0.000 1.102 293 I CA 0.926 62.096 61.300 -0.215 0.000 1.385 293 I CB -0.116 37.688 38.000 -0.326 0.000 1.064 293 I HN 0.181 nan 8.210 nan 0.000 0.414 294 M N -0.046 119.504 119.600 -0.084 0.000 2.132 294 M HA -0.180 4.298 4.480 -0.005 0.000 0.263 294 M C 2.503 178.796 176.300 -0.012 0.000 1.065 294 M CA 2.322 57.639 55.300 0.028 0.000 1.122 294 M CB -0.606 32.092 32.600 0.163 0.000 1.365 294 M HN 0.425 nan 8.290 nan 0.000 0.411 295 T N -1.623 112.919 114.554 -0.020 0.000 2.777 295 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 295 T C 1.578 176.227 174.700 -0.085 0.000 1.040 295 T CA 1.578 63.657 62.100 -0.036 0.000 1.141 295 T CB -0.595 68.264 68.868 -0.015 0.000 0.868 295 T HN 0.228 nan 8.240 nan 0.000 0.444 296 N N 1.690 120.327 118.700 -0.105 0.000 2.205 296 N HA -0.011 4.726 4.740 -0.005 0.000 0.186 296 N C 1.715 177.122 175.510 -0.171 0.000 1.015 296 N CA 1.097 54.072 53.050 -0.125 0.000 0.862 296 N CB -0.205 38.205 38.487 -0.129 0.000 0.986 296 N HN 0.599 nan 8.380 nan 0.000 0.429 297 K N -1.019 119.239 120.400 -0.237 0.000 2.379 297 K HA 0.190 4.507 4.320 -0.005 0.000 0.194 297 K C 0.764 177.062 176.600 -0.502 0.000 1.031 297 K CA 0.476 56.541 56.287 -0.371 0.000 1.037 297 K CB 0.484 32.729 32.500 -0.426 0.000 0.824 297 K HN 0.187 nan 8.250 nan 0.000 0.516 298 G N 1.313 109.921 108.800 -0.321 0.000 2.143 298 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.248 298 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.248 298 G C -0.426 174.351 174.900 -0.206 0.000 0.991 298 G CA -0.107 44.851 45.100 -0.236 0.000 0.689 298 G HN 0.179 nan 8.290 nan 0.000 0.522 299 Y N 0.055 120.367 120.300 0.020 0.000 2.359 299 Y HA 0.500 5.048 4.550 -0.005 0.000 0.330 299 Y C 1.547 177.508 175.900 0.102 0.000 1.143 299 Y CA -0.522 57.633 58.100 0.092 0.000 1.318 299 Y CB 1.045 39.584 38.460 0.131 0.000 1.234 299 Y HN -0.038 nan 8.280 nan 0.000 0.522 300 K N 0.702 121.273 120.400 0.286 0.000 2.367 300 K HA 0.107 4.425 4.320 -0.005 0.000 0.195 300 K C 0.152 176.865 176.600 0.189 0.000 1.060 300 K CA 0.577 56.976 56.287 0.187 0.000 1.022 300 K CB 0.604 33.181 32.500 0.129 0.000 0.894 300 K HN 0.844 nan 8.250 nan 0.000 0.540 301 T N -3.388 111.304 114.554 0.231 0.000 2.864 301 T HA 0.364 4.712 4.350 -0.005 0.000 0.299 301 T C 1.074 175.878 174.700 0.174 0.000 1.166 301 T CA -0.817 61.382 62.100 0.165 0.000 1.007 301 T CB 1.220 70.148 68.868 0.101 0.000 1.219 301 T HN -0.133 nan 8.240 nan 0.000 0.506 302 L N 0.266 121.502 121.223 0.022 0.000 2.109 302 L HA 0.052 4.389 4.340 -0.005 0.000 0.207 302 L C 1.980 178.551 176.870 -0.498 0.000 1.086 302 L CA 1.164 55.833 54.840 -0.285 0.000 0.760 302 L CB -0.455 41.435 42.059 -0.281 0.000 0.910 302 L HN 0.684 nan 8.230 nan 0.000 0.437 303 D N 0.175 120.441 120.400 -0.223 0.000 2.350 303 D HA -0.140 4.497 4.640 -0.005 0.000 0.216 303 D C 1.923 178.156 176.300 -0.112 0.000 0.968 303 D CA 0.697 54.591 54.000 -0.177 0.000 0.894 303 D CB 0.042 40.800 40.800 -0.069 0.000 0.909 303 D HN 0.386 nan 8.370 nan 0.000 0.520 304 E N -0.738 119.445 120.200 -0.029 0.000 2.268 304 E HA -0.135 4.213 4.350 -0.005 0.000 0.195 304 E C 1.004 177.618 176.600 0.023 0.000 0.995 304 E CA 0.657 57.114 56.400 0.096 0.000 0.836 304 E CB 0.044 29.926 29.700 0.303 0.000 0.763 304 E HN 0.480 nan 8.360 nan 0.000 0.491 305 F N -1.603 118.131 119.950 -0.360 0.000 2.856 305 F HA 0.340 4.864 4.527 -0.004 0.000 0.338 305 F C 0.358 175.950 175.800 -0.346 0.000 1.100 305 F CA -0.849 56.881 58.000 -0.450 0.000 1.150 305 F CB -0.137 38.328 39.000 -0.892 0.000 1.101 305 F HN -0.341 nan 8.300 nan 0.000 0.548 306 R N 1.885 121.964 120.500 -0.701 0.000 2.484 306 R HA 0.387 4.725 4.340 -0.005 0.000 0.293 306 R C 1.322 177.353 176.300 -0.447 0.000 1.023 306 R CA 1.365 57.093 56.100 -0.620 0.000 1.037 306 R CB -0.026 29.981 30.300 -0.487 0.000 0.951 306 R HN 0.753 nan 8.270 nan 0.000 0.418 307 G N 4.030 112.456 108.800 -0.624 0.000 2.148 307 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.254 307 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.254 307 G C 0.500 175.233 174.900 -0.277 0.000 0.981 307 G CA 0.383 44.992 45.100 -0.820 0.000 0.670 307 G HN 0.709 nan 8.290 nan 0.000 0.528 308 R N -0.236 120.158 120.500 -0.178 0.000 2.586 308 R HA 0.348 4.685 4.340 -0.005 0.000 0.306 308 R C 1.018 177.300 176.300 -0.029 0.000 1.079 308 R CA 0.063 56.137 56.100 -0.044 0.000 1.083 308 R CB 0.825 31.130 30.300 0.009 0.000 1.306 308 R HN 0.380 nan 8.270 nan 0.000 0.567 309 V N 2.314 122.181 119.914 -0.078 0.000 2.617 309 V HA -0.055 4.062 4.120 -0.005 0.000 0.304 309 V C 0.049 176.140 176.094 -0.005 0.000 1.040 309 V CA 0.397 62.667 62.300 -0.049 0.000 1.149 309 V CB 0.262 32.036 31.823 -0.081 0.000 0.914 309 V HN 0.244 nan 8.190 nan 0.000 0.487 310 K N 4.983 125.393 120.400 0.016 0.000 2.144 310 K HA 0.535 4.852 4.320 -0.005 0.000 0.270 310 K C 0.106 176.718 176.600 0.020 0.000 1.005 310 K CA -0.199 56.104 56.287 0.026 0.000 0.932 310 K CB 1.423 33.947 32.500 0.039 0.000 1.021 310 K HN 0.896 nan 8.250 nan 0.000 0.462 311 T N -1.587 112.980 114.554 0.021 0.000 2.926 311 T HA 0.402 4.750 4.350 -0.005 0.000 0.289 311 T C 0.647 175.359 174.700 0.020 0.000 1.054 311 T CA -0.976 61.135 62.100 0.019 0.000 1.015 311 T CB 1.049 69.927 68.868 0.016 0.000 1.167 311 T HN 0.508 nan 8.240 nan 0.000 0.526 312 M N 0.958 120.569 119.600 0.018 0.000 2.371 312 M HA 0.260 4.737 4.480 -0.005 0.000 0.246 312 M C -0.323 175.987 176.300 0.016 0.000 1.103 312 M CA -0.387 54.924 55.300 0.018 0.000 1.010 312 M CB -0.107 32.503 32.600 0.017 0.000 1.457 312 M HN 0.725 nan 8.290 nan 0.000 0.486 313 D N 0.000 120.409 120.400 0.015 0.000 6.856 313 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 313 D CA 0.000 54.008 54.000 0.013 0.000 0.868 313 D CB 0.000 40.807 40.800 0.013 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683