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 3lp2_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKX XXXTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKNKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.645 176.600 0.074 0.000 1.382 6 E CA 0.000 56.438 56.400 0.063 0.000 0.976 6 E CB 0.000 29.733 29.700 0.054 0.000 0.812 7 T N -1.647 112.953 114.554 0.076 0.000 2.863 7 T HA 0.533 4.882 4.350 -0.002 0.000 0.285 7 T C -0.082 174.668 174.700 0.083 0.000 1.009 7 T CA -0.581 61.571 62.100 0.087 0.000 0.989 7 T CB 1.641 70.563 68.868 0.090 0.000 1.004 7 T HN 0.677 nan 8.240 nan 0.000 0.455 8 V N 3.908 123.879 119.914 0.095 0.000 2.446 8 V HA 0.371 4.490 4.120 -0.002 0.000 0.276 8 V C -2.450 173.702 176.094 0.096 0.000 1.030 8 V CA -1.626 60.737 62.300 0.105 0.000 1.033 8 V CB -0.132 31.772 31.823 0.134 0.000 0.993 8 V HN 0.817 nan 8.190 nan 0.000 0.477 9 P HA 0.258 nan 4.420 nan 0.000 0.271 9 P C -1.029 176.301 177.300 0.051 0.000 1.220 9 P CA 0.112 63.255 63.100 0.071 0.000 0.768 9 P CB 0.843 32.592 31.700 0.081 0.000 0.848 10 V N 4.368 124.242 119.914 -0.067 0.000 2.540 10 V HA 0.468 4.587 4.120 -0.002 0.000 0.302 10 V C 0.316 176.390 176.094 -0.034 0.000 1.035 10 V CA -0.666 61.466 62.300 -0.281 0.000 0.873 10 V CB 1.760 33.013 31.823 -0.950 0.000 0.992 10 V HN 0.547 nan 8.190 nan 0.000 0.428 11 K N 4.488 124.910 120.400 0.037 0.000 2.313 11 K HA 0.770 5.089 4.320 -0.002 0.000 0.235 11 K C -1.312 175.362 176.600 0.123 0.000 1.035 11 K CA -0.680 55.686 56.287 0.131 0.000 0.868 11 K CB 2.083 34.649 32.500 0.109 0.000 1.232 11 K HN 0.352 nan 8.250 nan 0.000 0.459 12 L N 0.263 121.533 121.223 0.077 0.000 2.376 12 L HA 0.493 4.832 4.340 -0.002 0.000 0.267 12 L C 0.221 177.103 176.870 0.020 0.000 1.035 12 L CA -0.895 53.958 54.840 0.021 0.000 0.800 12 L CB 0.249 42.234 42.059 -0.123 0.000 1.290 12 L HN 0.532 nan 8.230 nan 0.000 0.462 13 K N 1.001 121.404 120.400 0.005 0.000 2.401 13 K HA 0.212 4.531 4.320 -0.002 0.000 0.278 13 K C -2.276 174.325 176.600 0.002 0.000 1.018 13 K CA -1.259 55.028 56.287 0.000 0.000 0.981 13 K CB -0.075 32.420 32.500 -0.009 0.000 0.933 13 K HN 0.287 nan 8.250 nan 0.000 0.477 14 P HA 0.001 nan 4.420 nan 0.000 0.269 14 P C 0.720 178.027 177.300 0.012 0.000 1.215 14 P CA 0.321 63.430 63.100 0.014 0.000 0.780 14 P CB 0.813 32.522 31.700 0.015 0.000 0.898 15 G N 0.909 109.720 108.800 0.018 0.000 2.320 15 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.242 15 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.242 15 G C 0.068 174.981 174.900 0.023 0.000 1.033 15 G CA 0.543 45.655 45.100 0.020 0.000 0.620 15 G HN 0.670 nan 8.290 nan 0.000 0.517 16 M N 0.781 120.391 119.600 0.017 0.000 2.393 16 M HA 0.753 5.232 4.480 -0.002 0.000 0.316 16 M C -0.482 175.819 176.300 0.002 0.000 1.087 16 M CA -0.763 54.548 55.300 0.018 0.000 0.937 16 M CB 2.268 34.877 32.600 0.014 0.000 1.668 16 M HN 0.224 nan 8.290 nan 0.000 0.438 17 D N 2.336 122.749 120.400 0.022 0.000 2.607 17 D HA 0.554 5.193 4.640 -0.002 0.000 0.253 17 D C 0.104 176.371 176.300 -0.056 0.000 1.171 17 D CA -0.386 53.611 54.000 -0.004 0.000 1.084 17 D CB 0.425 41.308 40.800 0.138 0.000 1.203 17 D HN 0.803 nan 8.370 nan 0.000 0.629 18 G N -0.230 108.521 108.800 -0.082 0.000 2.664 18 G HA2 0.356 4.315 3.960 -0.002 0.000 0.242 18 G HA3 0.356 4.315 3.960 -0.002 0.000 0.242 18 G C -2.176 172.795 174.900 0.119 0.000 1.225 18 G CA -0.674 44.283 45.100 -0.238 0.000 0.849 18 G HN 0.436 nan 8.290 nan 0.000 0.581 19 P HA 0.234 nan 4.420 nan 0.000 0.271 19 P C -0.808 176.648 177.300 0.260 0.000 1.216 19 P CA -0.041 63.162 63.100 0.172 0.000 0.776 19 P CB 1.047 32.839 31.700 0.154 0.000 0.881 20 K N 1.766 122.275 120.400 0.180 0.000 3.084 20 K HA 0.309 4.628 4.320 -0.002 0.000 0.172 20 K C -0.819 175.831 176.600 0.084 0.000 1.078 20 K CA -0.458 55.908 56.287 0.132 0.000 0.875 20 K CB 1.018 33.575 32.500 0.095 0.000 1.064 20 K HN 0.204 nan 8.250 nan 0.000 0.597 21 V N 1.496 121.466 119.914 0.093 0.000 2.439 21 V HA 0.203 4.322 4.120 -0.002 0.000 0.282 21 V C 0.469 176.577 176.094 0.023 0.000 1.039 21 V CA -0.886 61.458 62.300 0.073 0.000 0.913 21 V CB 1.340 33.233 31.823 0.116 0.000 0.983 21 V HN 0.390 nan 8.190 nan 0.000 0.460 22 K N 3.029 123.408 120.400 -0.036 0.000 2.489 22 K HA 0.059 4.378 4.320 -0.002 0.000 0.278 22 K C 0.041 176.544 176.600 -0.162 0.000 1.000 22 K CA -0.161 56.048 56.287 -0.131 0.000 1.012 22 K CB 0.487 32.849 32.500 -0.230 0.000 0.903 22 K HN 0.742 nan 8.250 nan 0.000 0.485 23 Q N 3.901 123.611 119.800 -0.150 0.000 2.279 23 Q HA 0.122 4.461 4.340 -0.002 0.000 0.256 23 Q C -1.542 174.359 176.000 -0.165 0.000 0.937 23 Q CA -0.156 55.576 55.803 -0.119 0.000 0.933 23 Q CB 0.532 29.219 28.738 -0.085 0.000 1.189 23 Q HN 0.423 nan 8.270 nan 0.000 0.417 24 W N 6.175 127.462 121.300 -0.022 0.000 2.216 24 W HA 0.255 4.914 4.660 -0.002 0.000 0.326 24 W C -1.653 174.856 176.519 -0.016 0.000 1.319 24 W CA -1.518 55.861 57.345 0.056 0.000 1.213 24 W CB 0.418 30.041 29.460 0.270 0.000 1.171 24 W HN 0.583 nan 8.180 nan 0.000 0.557 25 P HA 0.029 nan 4.420 nan 0.000 0.267 25 P C -0.794 176.557 177.300 0.085 0.000 1.205 25 P CA 0.095 63.252 63.100 0.096 0.000 0.765 25 P CB 0.804 32.547 31.700 0.072 0.000 0.828 26 L N 2.961 124.188 121.223 0.006 0.000 2.322 26 L HA 0.473 4.812 4.340 -0.002 0.000 0.269 26 L C 1.079 177.904 176.870 -0.074 0.000 1.012 26 L CA -0.438 54.379 54.840 -0.038 0.000 0.815 26 L CB 1.335 43.352 42.059 -0.070 0.000 1.295 26 L HN 0.415 nan 8.230 nan 0.000 0.438 27 T N -2.618 111.873 114.554 -0.104 0.000 2.868 27 T HA 0.178 4.527 4.350 -0.002 0.000 0.292 27 T C 1.021 175.653 174.700 -0.115 0.000 1.028 27 T CA -0.172 61.867 62.100 -0.101 0.000 1.059 27 T CB 0.684 69.493 68.868 -0.098 0.000 0.991 27 T HN 0.712 nan 8.240 nan 0.000 0.531 28 E N 1.194 121.342 120.200 -0.088 0.000 2.065 28 E HA -0.336 4.013 4.350 -0.002 0.000 0.201 28 E C 1.923 178.445 176.600 -0.131 0.000 1.016 28 E CA 2.193 58.540 56.400 -0.089 0.000 0.818 28 E CB -0.240 29.426 29.700 -0.056 0.000 0.749 28 E HN 0.939 nan 8.360 nan 0.000 0.453 29 E N 0.517 120.638 120.200 -0.132 0.000 2.118 29 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 29 E C 2.065 178.387 176.600 -0.465 0.000 0.992 29 E CA 1.375 57.663 56.400 -0.187 0.000 0.804 29 E CB -0.202 29.475 29.700 -0.038 0.000 0.741 29 E HN 0.210 nan 8.360 nan 0.000 0.458 30 K N 0.504 120.612 120.400 -0.487 0.000 2.103 30 K HA -0.012 4.307 4.320 -0.002 0.000 0.204 30 K C 2.213 178.559 176.600 -0.423 0.000 1.052 30 K CA 1.276 57.175 56.287 -0.646 0.000 0.945 30 K CB -0.114 32.129 32.500 -0.429 0.000 0.722 30 K HN 0.179 nan 8.250 nan 0.000 0.443 31 I N 1.471 121.882 120.570 -0.265 0.000 2.179 31 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 31 I C 2.151 178.167 176.117 -0.168 0.000 1.088 31 I CA 1.394 62.590 61.300 -0.174 0.000 1.357 31 I CB -0.204 37.727 38.000 -0.116 0.000 1.051 31 I HN 0.114 nan 8.210 nan 0.000 0.409 32 K N 0.894 121.183 120.400 -0.184 0.000 2.057 32 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 32 K C 2.275 178.772 176.600 -0.170 0.000 1.049 32 K CA 1.565 57.766 56.287 -0.145 0.000 0.931 32 K CB -0.292 32.136 32.500 -0.119 0.000 0.714 32 K HN 0.324 nan 8.250 nan 0.000 0.440 33 A N 1.489 124.121 122.820 -0.314 0.000 1.902 33 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 33 A C 2.133 179.607 177.584 -0.182 0.000 1.181 33 A CA 1.199 53.043 52.037 -0.322 0.000 0.623 33 A CB -0.559 17.960 19.000 -0.803 0.000 0.818 33 A HN 0.150 nan 8.150 nan 0.000 0.443 34 L N -0.685 120.424 121.223 -0.190 0.000 2.056 34 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 34 L C 2.550 179.391 176.870 -0.049 0.000 1.078 34 L CA 0.953 55.733 54.840 -0.100 0.000 0.749 34 L CB -0.530 41.478 42.059 -0.086 0.000 0.901 34 L HN 0.246 nan 8.230 nan 0.000 0.433 35 V N 0.010 119.898 119.914 -0.043 0.000 2.287 35 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 35 V C 2.393 178.480 176.094 -0.012 0.000 1.053 35 V CA 1.876 64.175 62.300 -0.002 0.000 1.027 35 V CB -0.441 31.375 31.823 -0.011 0.000 0.646 35 V HN 0.466 nan 8.190 nan 0.000 0.447 36 E N -0.254 119.927 120.200 -0.031 0.000 2.031 36 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 36 E C 2.224 178.806 176.600 -0.029 0.000 0.994 36 E CA 1.577 57.964 56.400 -0.022 0.000 0.800 36 E CB -0.224 29.468 29.700 -0.014 0.000 0.752 36 E HN 0.539 nan 8.360 nan 0.000 0.447 37 I N 0.793 121.342 120.570 -0.035 0.000 2.151 37 I HA -0.368 3.801 4.170 -0.002 0.000 0.243 37 I C 2.489 178.554 176.117 -0.087 0.000 1.080 37 I CA 0.981 62.256 61.300 -0.042 0.000 1.339 37 I CB -0.279 37.703 38.000 -0.029 0.000 1.039 37 I HN 0.266 nan 8.210 nan 0.000 0.409 38 C N 0.005 119.230 119.300 -0.124 0.000 2.450 38 C HA -0.098 4.361 4.460 -0.002 0.000 0.279 38 C C 2.965 177.833 174.990 -0.203 0.000 1.335 38 C CA 1.190 60.041 59.018 -0.278 0.000 1.749 38 C CB -1.061 26.393 27.740 -0.477 0.000 1.963 38 C HN 0.529 nan 8.230 nan 0.000 0.501 39 T N 0.768 115.285 114.554 -0.062 0.000 2.674 39 T HA -0.206 4.143 4.350 -0.002 0.000 0.265 39 T C 1.708 176.388 174.700 -0.033 0.000 1.039 39 T CA 1.961 64.057 62.100 -0.006 0.000 1.150 39 T CB -0.299 68.574 68.868 0.010 0.000 0.864 39 T HN 0.606 nan 8.240 nan 0.000 0.427 40 E N 1.152 121.323 120.200 -0.047 0.000 2.058 40 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 40 E C 2.162 178.716 176.600 -0.076 0.000 0.997 40 E CA 1.354 57.723 56.400 -0.053 0.000 0.801 40 E CB -0.391 29.280 29.700 -0.049 0.000 0.746 40 E HN 0.436 nan 8.360 nan 0.000 0.450 41 M N 0.090 119.627 119.600 -0.104 0.000 2.202 41 M HA -0.177 4.302 4.480 -0.002 0.000 0.262 41 M C 2.359 178.593 176.300 -0.110 0.000 1.063 41 M CA 1.759 56.984 55.300 -0.125 0.000 1.097 41 M CB -0.219 32.283 32.600 -0.163 0.000 1.382 41 M HN 0.242 nan 8.290 nan 0.000 0.413 42 E N 0.628 120.772 120.200 -0.094 0.000 2.072 42 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 42 E C 1.489 178.081 176.600 -0.013 0.000 0.982 42 E CA 0.905 57.288 56.400 -0.029 0.000 0.803 42 E CB 0.149 29.883 29.700 0.057 0.000 0.755 42 E HN 0.399 nan 8.360 nan 0.000 0.453 43 K N 0.216 120.604 120.400 -0.019 0.000 2.585 43 K HA -0.114 4.205 4.320 -0.002 0.000 0.194 43 K C 0.697 177.283 176.600 -0.024 0.000 1.037 43 K CA 0.841 57.118 56.287 -0.016 0.000 0.964 43 K CB 0.075 32.565 32.500 -0.018 0.000 0.787 43 K HN 0.224 nan 8.250 nan 0.000 0.488 44 E N -0.930 119.248 120.200 -0.036 0.000 2.660 44 E HA 0.102 4.451 4.350 -0.002 0.000 0.216 44 E C 0.515 177.107 176.600 -0.014 0.000 0.986 44 E CA 0.052 56.426 56.400 -0.043 0.000 1.037 44 E CB 1.190 30.830 29.700 -0.100 0.000 1.041 44 E HN 0.320 nan 8.360 nan 0.000 0.480 45 G N 2.382 111.182 108.800 -0.000 0.000 2.166 45 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.260 45 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.260 45 G C 0.955 175.879 174.900 0.040 0.000 0.986 45 G CA 1.039 46.155 45.100 0.026 0.000 0.683 45 G HN 0.258 nan 8.290 nan 0.000 0.527 46 K N -0.464 119.943 120.400 0.012 0.000 2.155 46 K HA 0.212 4.531 4.320 -0.002 0.000 0.203 46 K C 1.376 177.952 176.600 -0.040 0.000 1.052 46 K CA 1.469 57.777 56.287 0.035 0.000 0.948 46 K CB 0.009 32.513 32.500 0.006 0.000 0.728 46 K HN 0.813 nan 8.250 nan 0.000 0.448 47 I N -3.509 117.003 120.570 -0.095 0.000 3.095 47 I HA 0.365 4.534 4.170 -0.002 0.000 0.310 47 I C -1.089 175.043 176.117 0.025 0.000 1.196 47 I CA -1.070 60.163 61.300 -0.113 0.000 0.985 47 I CB 2.594 40.425 38.000 -0.281 0.000 1.250 47 I HN -0.336 nan 8.210 nan 0.000 0.446 48 S N 1.557 117.304 115.700 0.078 0.000 2.536 48 S HA 0.460 4.929 4.470 -0.002 0.000 0.287 48 S C -0.661 173.967 174.600 0.047 0.000 1.101 48 S CA -1.010 57.236 58.200 0.076 0.000 0.950 48 S CB 1.872 65.087 63.200 0.024 0.000 1.056 48 S HN 0.499 nan 8.310 nan 0.000 0.481 49 K N 1.555 121.916 120.400 -0.065 0.000 2.440 49 K HA 0.240 4.559 4.320 -0.002 0.000 0.270 49 K C -0.156 176.328 176.600 -0.194 0.000 0.980 49 K CA 0.369 56.483 56.287 -0.288 0.000 0.953 49 K CB 0.089 32.418 32.500 -0.285 0.000 0.925 49 K HN 0.636 nan 8.250 nan 0.000 0.497 50 I N -2.477 117.952 120.570 -0.234 0.000 2.969 50 I HA 0.530 4.699 4.170 -0.002 0.000 0.307 50 I C 0.139 176.162 176.117 -0.156 0.000 1.149 50 I CA -1.148 60.057 61.300 -0.159 0.000 1.008 50 I CB 2.068 39.988 38.000 -0.133 0.000 1.232 50 I HN 0.522 nan 8.210 nan 0.000 0.435 51 G N 1.422 110.151 108.800 -0.118 0.000 2.537 51 G HA2 0.584 4.543 3.960 -0.002 0.000 0.297 51 G HA3 0.584 4.543 3.960 -0.002 0.000 0.297 51 G C -1.923 172.913 174.900 -0.106 0.000 1.310 51 G CA -1.352 43.683 45.100 -0.108 0.000 1.027 51 G HN 0.592 nan 8.290 nan 0.000 0.505 52 P HA -0.009 nan 4.420 nan 0.000 0.245 52 P C 1.168 178.408 177.300 -0.101 0.000 1.212 52 P CA 0.585 63.627 63.100 -0.098 0.000 0.774 52 P CB 0.301 31.948 31.700 -0.087 0.000 0.999 53 E N -0.338 119.806 120.200 -0.094 0.000 2.409 53 E HA -0.114 4.235 4.350 -0.002 0.000 0.198 53 E C 0.285 176.815 176.600 -0.118 0.000 1.024 53 E CA 0.417 56.759 56.400 -0.095 0.000 0.861 53 E CB -0.729 28.925 29.700 -0.076 0.000 0.788 53 E HN 0.107 nan 8.360 nan 0.000 0.521 54 N N 2.367 120.996 118.700 -0.117 0.000 2.462 54 N HA 0.099 4.838 4.740 -0.002 0.000 0.242 54 N C -1.768 173.627 175.510 -0.192 0.000 1.010 54 N CA -1.999 50.977 53.050 -0.124 0.000 0.939 54 N CB 1.470 39.922 38.487 -0.058 0.000 1.127 54 N HN -0.069 nan 8.380 nan 0.000 0.509 55 P HA 0.021 nan 4.420 nan 0.000 0.236 55 P C -0.390 176.706 177.300 -0.339 0.000 1.177 55 P CA 0.447 63.310 63.100 -0.396 0.000 0.773 55 P CB 0.109 31.496 31.700 -0.522 0.000 0.878 56 Y N 0.900 121.187 120.300 -0.022 0.000 2.301 56 Y HA 0.462 5.011 4.550 -0.002 0.000 0.328 56 Y C 0.964 176.879 175.900 0.024 0.000 1.242 56 Y CA -0.310 57.801 58.100 0.018 0.000 1.323 56 Y CB 0.303 38.785 38.460 0.038 0.000 1.266 56 Y HN -0.116 nan 8.280 nan 0.000 0.527 57 N N -0.637 118.197 118.700 0.223 0.000 2.446 57 N HA 0.486 5.225 4.740 -0.002 0.000 0.272 57 N C -1.792 173.814 175.510 0.160 0.000 1.127 57 N CA -0.425 52.717 53.050 0.154 0.000 0.896 57 N CB 1.787 40.318 38.487 0.074 0.000 1.658 57 N HN 0.560 nan 8.380 nan 0.000 0.483 58 T N 2.416 117.064 114.554 0.157 0.000 2.893 58 T HA 0.570 4.919 4.350 -0.002 0.000 0.293 58 T C -2.806 171.912 174.700 0.030 0.000 1.027 58 T CA -1.075 61.085 62.100 0.101 0.000 0.988 58 T CB 1.932 70.851 68.868 0.086 0.000 1.043 58 T HN 0.300 nan 8.240 nan 0.000 0.461 59 P HA 0.323 nan 4.420 nan 0.000 0.271 59 P C -1.108 176.007 177.300 -0.309 0.000 1.218 59 P CA -0.396 62.630 63.100 -0.124 0.000 0.780 59 P CB 0.652 32.396 31.700 0.073 0.000 0.901 60 V N 4.213 123.820 119.914 -0.512 0.000 2.735 60 V HA 0.689 4.808 4.120 -0.002 0.000 0.310 60 V C -1.297 174.354 176.094 -0.738 0.000 1.061 60 V CA -0.503 61.520 62.300 -0.463 0.000 0.913 60 V CB 0.837 32.517 31.823 -0.238 0.000 1.005 60 V HN 0.331 nan 8.190 nan 0.000 0.428 61 F N 3.363 123.268 119.950 -0.075 0.000 2.650 61 F HA 0.895 5.421 4.527 -0.002 0.000 0.320 61 F C 0.200 175.931 175.800 -0.116 0.000 1.091 61 F CA -0.491 57.440 58.000 -0.115 0.000 0.962 61 F CB 2.117 41.008 39.000 -0.183 0.000 1.363 61 F HN 0.638 nan 8.300 nan 0.000 0.482 62 A N 1.818 124.682 122.820 0.074 0.000 2.343 62 A HA 0.857 5.176 4.320 -0.002 0.000 0.308 62 A C -0.810 176.892 177.584 0.197 0.000 1.092 62 A CA -0.541 51.534 52.037 0.064 0.000 0.751 62 A CB 0.633 19.534 19.000 -0.165 0.000 1.203 62 A HN 0.748 nan 8.150 nan 0.000 0.452 63 I N -1.120 119.604 120.570 0.257 0.000 3.237 63 I HA 0.817 4.986 4.170 -0.002 0.000 0.308 63 I C -0.409 175.803 176.117 0.158 0.000 1.093 63 I CA -1.175 60.242 61.300 0.195 0.000 1.001 63 I CB 2.027 40.092 38.000 0.109 0.000 1.245 63 I HN 0.520 nan 8.210 nan 0.000 0.485 70 K N 1.210 121.505 120.400 -0.175 0.000 2.234 70 K HA 0.415 4.734 4.320 -0.002 0.000 0.277 70 K C -0.791 175.758 176.600 -0.086 0.000 1.038 70 K CA -0.867 55.359 56.287 -0.101 0.000 0.888 70 K CB 0.665 33.148 32.500 -0.028 0.000 1.091 70 K HN 0.332 nan 8.250 nan 0.000 0.467 71 W N 3.949 125.233 121.300 -0.026 0.000 2.257 71 W HA -0.060 4.599 4.660 -0.002 0.000 0.337 71 W C 0.861 177.365 176.519 -0.025 0.000 1.321 71 W CA -0.027 57.301 57.345 -0.029 0.000 1.267 71 W CB 0.440 29.883 29.460 -0.028 0.000 1.187 71 W HN 0.553 nan 8.180 nan 0.000 0.565 72 R N 2.035 122.715 120.500 0.300 0.000 2.771 72 R HA 0.519 4.858 4.340 -0.002 0.000 0.274 72 R C -1.400 174.981 176.300 0.136 0.000 0.987 72 R CA -1.221 54.977 56.100 0.162 0.000 0.908 72 R CB 1.237 31.593 30.300 0.094 0.000 1.213 72 R HN 0.343 nan 8.270 nan 0.000 0.468 73 K N 2.004 122.449 120.400 0.076 0.000 2.249 73 K HA 0.413 4.732 4.320 -0.002 0.000 0.280 73 K C -1.268 175.360 176.600 0.048 0.000 1.033 73 K CA -0.707 55.599 56.287 0.031 0.000 0.946 73 K CB 0.772 33.259 32.500 -0.022 0.000 1.005 73 K HN 0.590 nan 8.250 nan 0.000 0.469 74 L N 4.957 126.211 121.223 0.052 0.000 2.409 74 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 74 L C -1.681 175.215 176.870 0.044 0.000 0.980 74 L CA -0.582 54.312 54.840 0.091 0.000 0.826 74 L CB 2.034 44.190 42.059 0.163 0.000 1.268 74 L HN 0.394 nan 8.230 nan 0.000 0.407 75 V N 3.640 123.519 119.914 -0.058 0.000 2.357 75 V HA 0.312 4.431 4.120 -0.002 0.000 0.284 75 V C -0.425 175.524 176.094 -0.242 0.000 1.018 75 V CA -0.647 61.465 62.300 -0.313 0.000 0.841 75 V CB 1.334 32.718 31.823 -0.732 0.000 0.991 75 V HN 0.724 nan 8.190 nan 0.000 0.437 76 D N 3.958 124.321 120.400 -0.062 0.000 2.398 76 D HA 0.125 4.764 4.640 -0.002 0.000 0.250 76 D C 0.190 176.473 176.300 -0.028 0.000 1.287 76 D CA -0.040 54.006 54.000 0.077 0.000 0.992 76 D CB 0.202 41.192 40.800 0.318 0.000 1.071 76 D HN 0.378 nan 8.370 nan 0.000 0.514 77 F N 2.237 122.263 119.950 0.127 0.000 2.645 77 F HA 0.260 4.787 4.527 -0.001 0.000 0.300 77 F C 2.042 177.913 175.800 0.119 0.000 1.115 77 F CA -0.307 57.767 58.000 0.123 0.000 1.355 77 F CB 0.029 39.117 39.000 0.147 0.000 1.026 77 F HN 0.272 nan 8.300 nan 0.000 0.536 78 R N 0.044 120.678 120.500 0.224 0.000 2.103 78 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 78 R C 2.014 178.413 176.300 0.164 0.000 1.142 78 R CA 1.797 57.979 56.100 0.136 0.000 0.960 78 R CB -0.159 30.147 30.300 0.010 0.000 0.858 78 R HN 0.169 nan 8.270 nan 0.000 0.439 79 E N 0.877 121.182 120.200 0.174 0.000 2.046 79 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 79 E C 1.833 178.547 176.600 0.191 0.000 0.982 79 E CA 0.786 57.283 56.400 0.162 0.000 0.800 79 E CB -0.225 29.562 29.700 0.146 0.000 0.756 79 E HN 0.187 nan 8.360 nan 0.000 0.449 80 L N 0.659 122.030 121.223 0.247 0.000 2.127 80 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 80 L C 1.428 178.500 176.870 0.336 0.000 1.089 80 L CA 1.326 56.305 54.840 0.231 0.000 0.757 80 L CB -0.329 41.873 42.059 0.239 0.000 0.899 80 L HN 0.220 nan 8.230 nan 0.000 0.434 81 N N -0.158 118.768 118.700 0.376 0.000 2.270 81 N HA -0.142 4.597 4.740 -0.002 0.000 0.181 81 N C 1.697 177.540 175.510 0.555 0.000 1.016 81 N CA 0.794 54.125 53.050 0.470 0.000 0.870 81 N CB -0.068 38.542 38.487 0.206 0.000 0.979 81 N HN 0.219 nan 8.380 nan 0.000 0.431 82 K N 1.014 121.617 120.400 0.339 0.000 2.057 82 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 82 K C 1.630 178.335 176.600 0.175 0.000 1.050 82 K CA 0.816 57.249 56.287 0.243 0.000 0.935 82 K CB -0.136 32.458 32.500 0.156 0.000 0.715 82 K HN 0.184 nan 8.250 nan 0.000 0.439 83 R N 0.585 121.181 120.500 0.161 0.000 2.313 83 R HA 0.001 4.340 4.340 -0.002 0.000 0.199 83 R C 0.905 177.262 176.300 0.095 0.000 0.958 83 R CA 0.900 57.048 56.100 0.081 0.000 1.047 83 R CB 0.206 30.516 30.300 0.017 0.000 0.955 83 R HN 0.223 nan 8.270 nan 0.000 0.481 84 T N -4.383 110.299 114.554 0.213 0.000 3.337 84 T HA 0.052 4.401 4.350 -0.002 0.000 0.299 84 T C 1.158 175.876 174.700 0.030 0.000 0.998 84 T CA -0.550 61.685 62.100 0.226 0.000 0.948 84 T CB 0.538 69.680 68.868 0.457 0.000 1.170 84 T HN 0.016 nan 8.240 nan 0.000 0.508 85 Q N 1.526 121.251 119.800 -0.125 0.000 2.181 85 Q HA -0.220 4.119 4.340 -0.002 0.000 0.205 85 Q C 1.894 177.354 176.000 -0.900 0.000 0.980 85 Q CA 1.943 57.294 55.803 -0.753 0.000 0.862 85 Q CB -0.206 28.322 28.738 -0.350 0.000 0.905 85 Q HN 0.602 nan 8.270 nan 0.000 0.429 86 D N -0.716 119.444 120.400 -0.400 0.000 2.123 86 D HA -0.188 4.452 4.640 -0.002 0.000 0.196 86 D C 1.618 177.765 176.300 -0.256 0.000 0.992 86 D CA 1.053 54.888 54.000 -0.276 0.000 0.833 86 D CB -0.124 40.605 40.800 -0.118 0.000 0.954 86 D HN 0.328 nan 8.370 nan 0.000 0.455 87 F N 1.659 121.415 119.950 -0.324 0.000 2.051 87 F HA -0.200 4.326 4.527 -0.002 0.000 0.296 87 F C 2.282 177.964 175.800 -0.197 0.000 1.122 87 F CA 1.996 59.875 58.000 -0.202 0.000 1.201 87 F CB -0.629 38.317 39.000 -0.090 0.000 0.978 87 F HN 0.118 nan 8.300 nan 0.000 0.472 88 W N 0.296 121.580 121.300 -0.026 0.000 3.180 88 W HA 0.167 4.826 4.660 -0.002 0.000 0.254 88 W C 1.282 177.715 176.519 -0.142 0.000 1.318 88 W CA 0.630 57.873 57.345 -0.170 0.000 1.608 88 W CB -0.894 28.476 29.460 -0.150 0.000 1.124 88 W HN 0.295 nan 8.180 nan 0.000 0.694 89 E N 1.355 121.359 120.200 -0.326 0.000 2.907 89 E HA -0.056 4.293 4.350 -0.002 0.000 0.197 89 E C 1.537 178.028 176.600 -0.183 0.000 1.150 89 E CA 0.427 56.698 56.400 -0.215 0.000 1.134 89 E CB 0.009 29.428 29.700 -0.469 0.000 2.214 89 E HN -0.108 nan 8.360 nan 0.000 0.541 90 V N 0.638 120.413 119.914 -0.232 0.000 3.387 90 V HA 0.149 4.268 4.120 -0.002 0.000 0.353 90 V C 0.745 176.745 176.094 -0.156 0.000 1.193 90 V CA 0.482 62.688 62.300 -0.157 0.000 1.379 90 V CB 0.161 31.900 31.823 -0.140 0.000 1.157 90 V HN 0.334 nan 8.190 nan 0.000 0.431 91 Q N -0.102 119.582 119.800 -0.192 0.000 2.299 91 Q HA 0.340 4.679 4.340 -0.002 0.000 0.170 91 Q C 0.726 176.573 176.000 -0.256 0.000 0.664 91 Q CA 0.124 55.797 55.803 -0.217 0.000 0.895 91 Q CB 0.774 29.355 28.738 -0.262 0.000 1.203 91 Q HN 0.644 nan 8.270 nan 0.000 0.382 92 L N 1.930 122.949 121.223 -0.339 0.000 3.255 92 L HA 0.452 4.791 4.340 -0.002 0.000 0.293 92 L C 0.343 177.119 176.870 -0.157 0.000 1.302 92 L CA -0.351 54.306 54.840 -0.303 0.000 0.977 92 L CB 1.291 43.035 42.059 -0.527 0.000 1.390 92 L HN 0.123 nan 8.230 nan 0.000 0.588 93 G N 0.715 109.467 108.800 -0.081 0.000 2.380 93 G HA2 0.316 4.275 3.960 -0.002 0.000 0.242 93 G HA3 0.316 4.275 3.960 -0.002 0.000 0.242 93 G C -0.137 174.794 174.900 0.053 0.000 1.298 93 G CA -0.235 44.879 45.100 0.024 0.000 0.878 93 G HN 0.222 nan 8.290 nan 0.000 0.542 94 I N 3.726 124.361 120.570 0.108 0.000 2.301 94 I HA 0.174 4.343 4.170 -0.002 0.000 0.292 94 I C -1.667 174.593 176.117 0.238 0.000 1.046 94 I CA -1.551 59.834 61.300 0.140 0.000 1.282 94 I CB 1.186 39.257 38.000 0.119 0.000 1.409 94 I HN 0.296 nan 8.210 nan 0.000 0.484 95 P HA 0.053 nan 4.420 nan 0.000 0.271 95 P C -0.946 176.520 177.300 0.277 0.000 1.233 95 P CA -0.060 63.159 63.100 0.198 0.000 0.789 95 P CB 0.360 32.130 31.700 0.116 0.000 0.951 96 H N 0.968 120.070 119.070 0.052 0.000 2.587 96 H HA 0.407 4.962 4.556 -0.002 0.000 0.325 96 H C -2.293 172.935 175.328 -0.166 0.000 1.012 96 H CA -1.999 53.953 56.048 -0.160 0.000 1.213 96 H CB 0.444 30.080 29.762 -0.211 0.000 1.431 96 H HN 0.234 nan 8.280 nan 0.000 0.492 97 P HA 0.196 nan 4.420 nan 0.000 0.281 97 P C 0.115 177.065 177.300 -0.585 0.000 1.252 97 P CA -0.407 62.421 63.100 -0.454 0.000 0.778 97 P CB 1.685 33.211 31.700 -0.290 0.000 0.895 98 A N 3.214 125.854 122.820 -0.300 0.000 2.066 98 A HA 0.067 4.386 4.320 -0.002 0.000 0.218 98 A C 2.106 179.576 177.584 -0.188 0.000 1.157 98 A CA 1.434 53.343 52.037 -0.213 0.000 0.670 98 A CB -1.123 17.821 19.000 -0.094 0.000 0.804 98 A HN 0.638 nan 8.150 nan 0.000 0.453 99 G N -0.310 108.385 108.800 -0.174 0.000 2.448 99 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.218 99 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.218 99 G C 1.374 176.190 174.900 -0.140 0.000 1.135 99 G CA 0.947 45.971 45.100 -0.127 0.000 0.784 99 G HN 0.411 nan 8.290 nan 0.000 0.543 100 L N 1.546 122.655 121.223 -0.190 0.000 2.042 100 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 100 L C 2.928 179.696 176.870 -0.169 0.000 1.076 100 L CA 2.418 57.161 54.840 -0.162 0.000 0.749 100 L CB -0.294 41.639 42.059 -0.209 0.000 0.893 100 L HN 0.454 nan 8.230 nan 0.000 0.432 101 K N -1.313 118.977 120.400 -0.184 0.000 2.365 101 K HA -0.133 4.186 4.320 -0.002 0.000 0.199 101 K C 1.703 178.180 176.600 -0.205 0.000 1.045 101 K CA 1.147 57.317 56.287 -0.195 0.000 0.962 101 K CB -0.220 32.191 32.500 -0.149 0.000 0.759 101 K HN 0.309 nan 8.250 nan 0.000 0.469 102 K N 0.800 121.105 120.400 -0.158 0.000 2.323 102 K HA 0.059 4.378 4.320 -0.002 0.000 0.197 102 K C -0.034 176.484 176.600 -0.136 0.000 1.043 102 K CA -0.042 56.168 56.287 -0.129 0.000 0.997 102 K CB -0.029 32.418 32.500 -0.088 0.000 0.807 102 K HN 0.191 nan 8.250 nan 0.000 0.497 103 N N 1.570 120.184 118.700 -0.143 0.000 2.395 103 N HA -0.064 4.675 4.740 -0.002 0.000 0.246 103 N C 0.593 176.009 175.510 -0.157 0.000 1.246 103 N CA 0.239 53.215 53.050 -0.122 0.000 0.879 103 N CB 0.592 39.021 38.487 -0.096 0.000 1.098 103 N HN 0.008 nan 8.380 nan 0.000 0.444 104 K N 0.297 120.628 120.400 -0.115 0.000 2.155 104 K HA 0.045 4.364 4.320 -0.002 0.000 0.203 104 K C -0.153 176.396 176.600 -0.084 0.000 1.052 104 K CA 0.780 57.006 56.287 -0.102 0.000 0.948 104 K CB 0.252 32.708 32.500 -0.072 0.000 0.728 104 K HN 0.326 nan 8.250 nan 0.000 0.448 105 S N 0.346 115.930 115.700 -0.194 0.000 2.571 105 S HA 0.410 4.879 4.470 -0.002 0.000 0.284 105 S C -1.160 173.234 174.600 -0.343 0.000 1.128 105 S CA -0.827 57.138 58.200 -0.391 0.000 0.970 105 S CB 2.565 65.293 63.200 -0.787 0.000 1.039 105 S HN -0.154 nan 8.310 nan 0.000 0.485 106 V N 2.937 122.675 119.914 -0.293 0.000 2.525 106 V HA 0.541 4.660 4.120 -0.002 0.000 0.299 106 V C -0.351 175.714 176.094 -0.048 0.000 1.034 106 V CA -0.500 61.762 62.300 -0.064 0.000 0.863 106 V CB 2.126 33.938 31.823 -0.019 0.000 0.999 106 V HN 0.912 nan 8.190 nan 0.000 0.423 107 T N 4.289 118.905 114.554 0.104 0.000 2.824 107 T HA 0.606 4.955 4.350 -0.002 0.000 0.280 107 T C -0.341 174.340 174.700 -0.031 0.000 0.995 107 T CA -0.422 61.700 62.100 0.036 0.000 1.009 107 T CB 1.729 70.671 68.868 0.122 0.000 0.955 107 T HN 0.351 nan 8.240 nan 0.000 0.452 108 V N 4.829 124.695 119.914 -0.081 0.000 2.398 108 V HA 0.522 4.641 4.120 -0.002 0.000 0.286 108 V C -0.358 175.685 176.094 -0.084 0.000 1.026 108 V CA -0.796 61.394 62.300 -0.185 0.000 0.868 108 V CB 0.942 32.697 31.823 -0.113 0.000 0.982 108 V HN 0.688 nan 8.190 nan 0.000 0.443 109 L N 3.226 124.370 121.223 -0.132 0.000 2.362 109 L HA 0.569 4.908 4.340 -0.002 0.000 0.275 109 L C -0.449 176.373 176.870 -0.081 0.000 0.998 109 L CA -0.683 54.110 54.840 -0.079 0.000 0.820 109 L CB 2.018 44.030 42.059 -0.079 0.000 1.270 109 L HN 0.472 nan 8.230 nan 0.000 0.415 110 D N 1.825 122.190 120.400 -0.058 0.000 2.371 110 D HA 0.174 4.813 4.640 -0.002 0.000 0.256 110 D C 0.132 176.388 176.300 -0.074 0.000 1.193 110 D CA 0.273 54.241 54.000 -0.053 0.000 0.881 110 D CB 1.816 42.592 40.800 -0.040 0.000 1.143 110 D HN 0.216 nan 8.370 nan 0.000 0.473 111 V N 3.544 123.394 119.914 -0.107 0.000 3.398 111 V HA 0.173 4.293 4.120 -0.002 0.000 0.298 111 V C 2.002 177.881 176.094 -0.360 0.000 1.496 111 V CA 0.471 62.655 62.300 -0.192 0.000 1.044 111 V CB 0.928 32.646 31.823 -0.176 0.000 0.880 111 V HN 0.729 nan 8.190 nan 0.000 0.443 112 G N -0.053 108.600 108.800 -0.245 0.000 2.527 112 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.219 112 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.219 112 G C 0.926 175.689 174.900 -0.228 0.000 1.117 112 G CA 0.987 45.936 45.100 -0.252 0.000 0.759 112 G HN 0.497 nan 8.290 nan 0.000 0.556 113 D N 0.355 120.660 120.400 -0.159 0.000 2.348 113 D HA 0.131 4.770 4.640 -0.002 0.000 0.216 113 D C 2.578 178.699 176.300 -0.299 0.000 0.970 113 D CA 0.748 54.737 54.000 -0.017 0.000 0.889 113 D CB -0.052 40.809 40.800 0.102 0.000 0.912 113 D HN 0.301 nan 8.370 nan 0.000 0.524 114 A N -0.188 122.274 122.820 -0.596 0.000 2.015 114 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 114 A C 1.383 178.428 177.584 -0.897 0.000 1.163 114 A CA 0.924 52.454 52.037 -0.846 0.000 0.646 114 A CB -0.715 17.583 19.000 -1.170 0.000 0.806 114 A HN 0.244 nan 8.150 nan 0.000 0.448 115 Y N -0.396 119.605 120.300 -0.499 0.000 2.457 115 Y HA -0.045 4.504 4.550 -0.002 0.000 0.292 115 Y C 1.931 177.798 175.900 -0.055 0.000 1.125 115 Y CA 0.222 58.140 58.100 -0.303 0.000 1.254 115 Y CB -1.057 37.312 38.460 -0.152 0.000 1.012 115 Y HN 0.569 nan 8.280 nan 0.000 0.555 116 F N 0.189 120.217 119.950 0.130 0.000 2.365 116 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 116 F C 2.081 177.973 175.800 0.154 0.000 1.090 116 F CA 0.538 58.633 58.000 0.159 0.000 1.408 116 F CB -1.279 37.796 39.000 0.125 0.000 1.060 116 F HN -0.003 nan 8.300 nan 0.000 0.534 117 S N 0.271 115.876 115.700 -0.159 0.000 2.395 117 S HA 0.049 4.518 4.470 -0.002 0.000 0.225 117 S C 0.758 175.465 174.600 0.179 0.000 1.027 117 S CA 0.450 58.666 58.200 0.027 0.000 0.965 117 S CB -1.121 62.011 63.200 -0.113 0.000 0.812 117 S HN 0.093 nan 8.310 nan 0.000 0.482 118 V N 5.554 125.591 119.914 0.206 0.000 2.408 118 V HA 0.347 4.466 4.120 -0.002 0.000 0.267 118 V C -2.120 174.108 176.094 0.224 0.000 1.047 118 V CA -2.082 60.362 62.300 0.240 0.000 0.937 118 V CB 0.671 32.689 31.823 0.325 0.000 0.999 118 V HN 0.342 nan 8.190 nan 0.000 0.472 119 P HA 0.173 nan 4.420 nan 0.000 0.272 119 P C -0.532 176.867 177.300 0.165 0.000 1.223 119 P CA -0.271 62.935 63.100 0.176 0.000 0.784 119 P CB 1.356 33.143 31.700 0.145 0.000 0.923 120 L N 1.940 123.259 121.223 0.160 0.000 2.325 120 L HA 0.260 4.599 4.340 -0.002 0.000 0.279 120 L C 0.539 177.478 176.870 0.115 0.000 1.054 120 L CA -0.701 54.221 54.840 0.137 0.000 0.804 120 L CB 1.088 43.229 42.059 0.137 0.000 1.200 120 L HN 0.381 nan 8.230 nan 0.000 0.436 121 D N 2.730 123.188 120.400 0.096 0.000 2.520 121 D HA -0.123 4.516 4.640 -0.002 0.000 0.243 121 D C 1.148 177.519 176.300 0.118 0.000 1.160 121 D CA 0.456 54.515 54.000 0.098 0.000 0.877 121 D CB 0.853 41.700 40.800 0.077 0.000 1.150 121 D HN 0.415 nan 8.370 nan 0.000 0.494 122 E N 2.791 123.045 120.200 0.090 0.000 2.130 122 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 122 E C 0.930 177.562 176.600 0.053 0.000 0.998 122 E CA 1.131 57.571 56.400 0.067 0.000 0.806 122 E CB 0.068 29.799 29.700 0.052 0.000 0.738 122 E HN 0.622 nan 8.360 nan 0.000 0.459 123 D N -0.943 119.504 120.400 0.078 0.000 2.310 123 D HA -0.100 4.539 4.640 -0.002 0.000 0.212 123 D C 1.371 177.713 176.300 0.069 0.000 0.965 123 D CA 0.434 54.474 54.000 0.066 0.000 0.879 123 D CB -0.184 40.680 40.800 0.107 0.000 0.921 123 D HN 0.139 nan 8.370 nan 0.000 0.510 124 F N 0.646 120.573 119.950 -0.038 0.000 2.582 124 F HA 0.175 4.701 4.527 -0.002 0.000 0.290 124 F C 1.913 177.642 175.800 -0.118 0.000 1.115 124 F CA 0.103 58.092 58.000 -0.018 0.000 1.445 124 F CB 0.281 39.233 39.000 -0.079 0.000 1.126 124 F HN -0.252 nan 8.300 nan 0.000 0.574 125 R N 1.008 121.510 120.500 0.003 0.000 2.185 125 R HA -0.211 4.128 4.340 -0.002 0.000 0.247 125 R C 2.025 178.254 176.300 -0.117 0.000 1.159 125 R CA 1.810 57.902 56.100 -0.013 0.000 0.988 125 R CB -0.640 29.685 30.300 0.042 0.000 0.871 125 R HN 0.398 nan 8.270 nan 0.000 0.458 126 K N -0.423 119.803 120.400 -0.289 0.000 2.365 126 K HA -0.107 4.212 4.320 -0.002 0.000 0.199 126 K C 0.946 177.333 176.600 -0.355 0.000 1.045 126 K CA 1.157 57.272 56.287 -0.286 0.000 0.962 126 K CB -0.052 32.272 32.500 -0.293 0.000 0.759 126 K HN 0.195 nan 8.250 nan 0.000 0.469 127 Y N 2.609 122.630 120.300 -0.465 0.000 2.519 127 Y HA -0.026 4.523 4.550 -0.002 0.000 0.287 127 Y C 1.997 177.729 175.900 -0.279 0.000 1.128 127 Y CA 1.040 58.758 58.100 -0.637 0.000 1.282 127 Y CB -0.056 37.735 38.460 -1.115 0.000 1.027 127 Y HN 0.244 nan 8.280 nan 0.000 0.551 128 T N -2.164 112.391 114.554 0.002 0.000 3.244 128 T HA 0.542 4.891 4.350 -0.002 0.000 0.254 128 T C 0.650 175.632 174.700 0.470 0.000 1.024 128 T CA -0.150 62.119 62.100 0.282 0.000 0.920 128 T CB -0.681 68.331 68.868 0.241 0.000 1.042 128 T HN 0.170 nan 8.240 nan 0.000 0.572 129 A N 1.908 124.906 122.820 0.297 0.000 2.440 129 A HA 0.601 4.920 4.320 -0.002 0.000 0.251 129 A C -0.143 177.632 177.584 0.318 0.000 1.089 129 A CA -0.652 51.526 52.037 0.233 0.000 0.779 129 A CB -0.364 18.712 19.000 0.127 0.000 1.022 129 A HN 0.767 nan 8.150 nan 0.000 0.492 130 F N -0.485 119.535 119.950 0.116 0.000 2.626 130 F HA 0.795 5.321 4.527 -0.002 0.000 0.311 130 F C -0.363 175.467 175.800 0.050 0.000 1.088 130 F CA -0.865 57.171 58.000 0.060 0.000 0.949 130 F CB 1.328 40.351 39.000 0.038 0.000 1.322 130 F HN 0.311 nan 8.300 nan 0.000 0.461 131 T N 3.064 117.693 114.554 0.125 0.000 2.807 131 T HA 0.592 4.941 4.350 -0.002 0.000 0.279 131 T C -0.390 174.358 174.700 0.080 0.000 0.993 131 T CA -0.406 61.701 62.100 0.011 0.000 0.970 131 T CB 1.403 70.254 68.868 -0.028 0.000 0.950 131 T HN 0.566 nan 8.240 nan 0.000 0.441 132 I N 5.928 126.534 120.570 0.060 0.000 2.297 132 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 132 I C -1.908 174.200 176.117 -0.015 0.000 1.033 132 I CA -2.277 59.053 61.300 0.050 0.000 1.253 132 I CB 1.218 39.276 38.000 0.096 0.000 1.396 132 I HN 0.323 nan 8.210 nan 0.000 0.476 133 P HA 0.157 nan 4.420 nan 0.000 0.276 133 P C -0.648 176.623 177.300 -0.048 0.000 1.252 133 P CA -0.368 62.703 63.100 -0.047 0.000 0.802 133 P CB 1.194 32.864 31.700 -0.050 0.000 1.035 134 S N 0.335 116.005 115.700 -0.049 0.000 2.621 134 S HA 0.553 5.022 4.470 -0.002 0.000 0.302 134 S C 0.233 174.806 174.600 -0.044 0.000 1.093 134 S CA -0.932 57.240 58.200 -0.047 0.000 1.017 134 S CB 0.392 63.564 63.200 -0.046 0.000 1.077 134 S HN 0.275 nan 8.310 nan 0.000 0.517 135 I N 2.404 122.948 120.570 -0.042 0.000 2.648 135 I HA 0.139 4.308 4.170 -0.002 0.000 0.284 135 I C 1.141 177.238 176.117 -0.034 0.000 1.153 135 I CA 0.203 61.481 61.300 -0.038 0.000 1.426 135 I CB -0.171 37.807 38.000 -0.037 0.000 1.381 135 I HN 0.964 nan 8.210 nan 0.000 0.571 136 N N 4.898 123.580 118.700 -0.030 0.000 2.693 136 N HA -0.281 4.458 4.740 -0.002 0.000 0.249 136 N C -0.009 175.482 175.510 -0.031 0.000 1.119 136 N CA 1.097 54.130 53.050 -0.027 0.000 0.717 136 N CB -1.022 37.451 38.487 -0.023 0.000 1.071 136 N HN 0.798 nan 8.380 nan 0.000 0.555 137 N N -1.089 117.590 118.700 -0.036 0.000 2.710 137 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 137 N C 0.921 176.408 175.510 -0.038 0.000 1.059 137 N CA 1.341 54.367 53.050 -0.039 0.000 0.720 137 N CB -1.134 37.329 38.487 -0.040 0.000 0.983 137 N HN 0.875 nan 8.380 nan 0.000 0.544 138 E N -1.006 119.172 120.200 -0.036 0.000 2.106 138 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 138 E C 0.973 177.550 176.600 -0.038 0.000 0.984 138 E CA 1.330 57.710 56.400 -0.034 0.000 0.806 138 E CB -0.105 29.576 29.700 -0.031 0.000 0.750 138 E HN 0.535 nan 8.360 nan 0.000 0.458 139 T N -0.671 113.857 114.554 -0.043 0.000 2.942 139 T HA 0.478 4.827 4.350 -0.002 0.000 0.289 139 T C -2.621 172.046 174.700 -0.055 0.000 1.044 139 T CA -2.312 59.759 62.100 -0.049 0.000 1.023 139 T CB 2.103 70.940 68.868 -0.052 0.000 1.123 139 T HN -0.158 nan 8.240 nan 0.000 0.512 140 P HA 0.313 nan 4.420 nan 0.000 0.274 140 P C 0.704 177.957 177.300 -0.078 0.000 1.260 140 P CA -0.159 62.899 63.100 -0.069 0.000 0.793 140 P CB -0.087 31.568 31.700 -0.075 0.000 1.048 141 G N -0.291 108.459 108.800 -0.083 0.000 2.684 141 G HA2 0.348 4.307 3.960 -0.002 0.000 0.255 141 G HA3 0.348 4.307 3.960 -0.002 0.000 0.255 141 G C -0.250 174.577 174.900 -0.122 0.000 1.219 141 G CA -0.701 44.346 45.100 -0.087 0.000 0.901 141 G HN 0.423 nan 8.290 nan 0.000 0.548 142 I N 1.325 121.819 120.570 -0.127 0.000 2.307 142 I HA 0.254 4.423 4.170 -0.002 0.000 0.287 142 I C 0.291 176.203 176.117 -0.341 0.000 1.054 142 I CA -0.533 60.632 61.300 -0.225 0.000 1.218 142 I CB 0.833 38.748 38.000 -0.142 0.000 1.398 142 I HN 0.163 nan 8.210 nan 0.000 0.475 143 R N 5.620 125.864 120.500 -0.426 0.000 2.357 143 R HA 0.514 4.853 4.340 -0.002 0.000 0.296 143 R C -1.258 174.625 176.300 -0.696 0.000 1.052 143 R CA -0.440 55.399 56.100 -0.434 0.000 0.988 143 R CB 1.232 31.360 30.300 -0.286 0.000 1.025 143 R HN 0.399 nan 8.270 nan 0.000 0.469 144 Y N -0.021 119.901 120.300 -0.631 0.000 2.581 144 Y HA 0.247 4.796 4.550 -0.002 0.000 0.345 144 Y C 0.096 175.673 175.900 -0.539 0.000 1.036 144 Y CA -0.889 56.810 58.100 -0.668 0.000 1.042 144 Y CB 2.195 40.044 38.460 -1.018 0.000 1.289 144 Y HN 0.481 nan 8.280 nan 0.000 0.471 145 Q N -0.042 119.727 119.800 -0.051 0.000 2.456 145 Q HA 0.545 4.884 4.340 -0.002 0.000 0.283 145 Q C -2.052 174.043 176.000 0.158 0.000 1.084 145 Q CA -1.100 54.769 55.803 0.110 0.000 0.801 145 Q CB 2.176 30.954 28.738 0.067 0.000 1.434 145 Q HN 0.628 nan 8.270 nan 0.000 0.419 146 Y N 1.119 121.551 120.300 0.220 0.000 2.336 146 Y HA 0.183 4.732 4.550 -0.001 0.000 0.331 146 Y C 0.518 176.493 175.900 0.125 0.000 1.211 146 Y CA 0.580 58.797 58.100 0.196 0.000 1.346 146 Y CB 1.259 39.839 38.460 0.199 0.000 1.271 146 Y HN 0.814 nan 8.280 nan 0.000 0.538 147 N N -0.177 118.680 118.700 0.260 0.000 2.332 147 N HA 0.123 4.862 4.740 -0.002 0.000 0.190 147 N C -0.909 174.740 175.510 0.231 0.000 1.117 147 N CA 0.041 53.208 53.050 0.196 0.000 0.883 147 N CB 0.886 39.453 38.487 0.133 0.000 1.089 147 N HN 0.322 nan 8.380 nan 0.000 0.480 148 V N -1.175 118.932 119.914 0.322 0.000 3.096 148 V HA 0.494 4.613 4.120 -0.002 0.000 0.319 148 V C 0.097 176.375 176.094 0.307 0.000 1.103 148 V CA -1.356 61.132 62.300 0.313 0.000 1.016 148 V CB 1.288 33.319 31.823 0.347 0.000 1.090 148 V HN -0.047 nan 8.190 nan 0.000 0.449 149 L N 3.382 124.748 121.223 0.238 0.000 2.601 149 L HA 0.238 4.577 4.340 -0.002 0.000 0.277 149 L C -2.021 174.887 176.870 0.064 0.000 1.219 149 L CA -0.809 54.123 54.840 0.153 0.000 0.915 149 L CB 0.122 42.249 42.059 0.113 0.000 1.160 149 L HN 0.564 nan 8.230 nan 0.000 0.494 150 P HA 0.177 nan 4.420 nan 0.000 0.286 150 P C -1.234 176.007 177.300 -0.098 0.000 1.261 150 P CA -0.765 62.068 63.100 -0.444 0.000 0.821 150 P CB 0.820 31.924 31.700 -0.992 0.000 1.013 151 Q N 0.589 120.438 119.800 0.083 0.000 2.311 151 Q HA 0.393 4.732 4.340 -0.002 0.000 0.272 151 Q C 1.170 177.314 176.000 0.238 0.000 1.012 151 Q CA 0.971 56.896 55.803 0.203 0.000 0.891 151 Q CB 0.010 28.886 28.738 0.231 0.000 1.201 151 Q HN 0.885 nan 8.270 nan 0.000 0.391 152 G N 2.128 111.051 108.800 0.205 0.000 2.232 152 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.226 152 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.226 152 G C -0.631 174.444 174.900 0.292 0.000 0.996 152 G CA -0.284 44.995 45.100 0.298 0.000 0.626 152 G HN 0.656 nan 8.290 nan 0.000 0.509 153 W N 3.019 124.223 121.300 -0.159 0.000 2.311 153 W HA 0.702 5.361 4.660 -0.002 0.000 0.310 153 W C 1.073 177.341 176.519 -0.418 0.000 1.274 153 W CA -0.538 56.517 57.345 -0.483 0.000 1.215 153 W CB 0.711 29.661 29.460 -0.851 0.000 1.227 153 W HN 0.048 nan 8.180 nan 0.000 0.523 154 K N 3.220 123.102 120.400 -0.864 0.000 2.439 154 K HA -0.016 4.303 4.320 -0.002 0.000 0.197 154 K C 1.974 177.926 176.600 -1.079 0.000 1.041 154 K CA 1.007 56.642 56.287 -1.086 0.000 0.970 154 K CB -0.018 31.427 32.500 -1.758 0.000 0.773 154 K HN 0.749 nan 8.250 nan 0.000 0.479 155 G N 0.103 107.795 108.800 -1.845 0.000 2.572 155 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 155 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 155 G C 1.352 175.578 174.900 -1.123 0.000 1.133 155 G CA 0.193 44.302 45.100 -1.651 0.000 0.791 155 G HN 0.132 nan 8.290 nan 0.000 0.538 156 S N 1.606 116.673 115.700 -1.054 0.000 2.355 156 S HA -0.058 4.410 4.470 -0.002 0.000 0.222 156 S C 0.154 174.432 174.600 -0.538 0.000 1.031 156 S CA 1.421 59.182 58.200 -0.731 0.000 0.993 156 S CB -0.703 61.841 63.200 -1.093 0.000 0.859 156 S HN 0.381 nan 8.310 nan 0.000 0.453 157 P HA 0.064 nan 4.420 nan 0.000 0.221 157 P C 1.229 178.527 177.300 -0.004 0.000 1.150 157 P CA 1.193 64.282 63.100 -0.019 0.000 0.800 157 P CB -0.093 31.573 31.700 -0.057 0.000 0.787 158 A N 0.234 122.989 122.820 -0.108 0.000 1.877 158 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 158 A C 2.335 179.902 177.584 -0.027 0.000 1.186 158 A CA 1.441 53.431 52.037 -0.078 0.000 0.620 158 A CB -1.528 17.403 19.000 -0.114 0.000 0.822 158 A HN 0.124 nan 8.150 nan 0.000 0.443 159 I N -2.485 118.112 120.570 0.045 0.000 2.286 159 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 159 I C 2.208 178.405 176.117 0.133 0.000 1.104 159 I CA 1.112 62.479 61.300 0.111 0.000 1.397 159 I CB -0.199 37.900 38.000 0.165 0.000 1.072 159 I HN 0.372 nan 8.210 nan 0.000 0.417 160 F N 1.486 121.461 119.950 0.043 0.000 2.502 160 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 160 F C 2.406 178.220 175.800 0.024 0.000 1.111 160 F CA 1.052 59.101 58.000 0.082 0.000 1.445 160 F CB -0.313 38.831 39.000 0.241 0.000 1.081 160 F HN 0.070 nan 8.300 nan 0.000 0.558 161 Q N -0.005 119.834 119.800 0.066 0.000 2.084 161 Q HA -0.358 3.981 4.340 -0.002 0.000 0.215 161 Q C 2.444 178.366 176.000 -0.131 0.000 1.020 161 Q CA 3.148 58.938 55.803 -0.020 0.000 0.887 161 Q CB -0.464 28.261 28.738 -0.021 0.000 0.975 161 Q HN 0.549 nan 8.270 nan 0.000 0.413 162 S N -0.298 115.310 115.700 -0.154 0.000 2.370 162 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 162 S C 2.085 176.516 174.600 -0.282 0.000 1.033 162 S CA 1.570 59.666 58.200 -0.173 0.000 1.011 162 S CB -0.413 62.711 63.200 -0.126 0.000 0.852 162 S HN 0.196 nan 8.310 nan 0.000 0.457 163 S N 1.288 116.687 115.700 -0.501 0.000 2.402 163 S HA 0.092 4.561 4.470 -0.002 0.000 0.229 163 S C 1.805 175.995 174.600 -0.683 0.000 1.021 163 S CA 1.304 59.073 58.200 -0.718 0.000 0.974 163 S CB -0.392 62.029 63.200 -1.298 0.000 0.800 163 S HN 0.466 nan 8.310 nan 0.000 0.484 164 M N 1.658 120.922 119.600 -0.560 0.000 2.200 164 M HA -0.028 4.451 4.480 -0.002 0.000 0.265 164 M C 1.944 178.117 176.300 -0.213 0.000 1.066 164 M CA 1.517 56.672 55.300 -0.242 0.000 1.127 164 M CB -1.107 31.500 32.600 0.012 0.000 1.379 164 M HN 0.123 nan 8.290 nan 0.000 0.420 165 T N 0.349 114.793 114.554 -0.183 0.000 2.746 165 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 165 T C 1.815 176.416 174.700 -0.164 0.000 1.039 165 T CA 1.716 63.737 62.100 -0.133 0.000 1.142 165 T CB -0.269 68.542 68.868 -0.096 0.000 0.866 165 T HN 0.440 nan 8.240 nan 0.000 0.444 166 K N 0.692 120.960 120.400 -0.219 0.000 2.009 166 K HA -0.077 4.242 4.320 -0.002 0.000 0.210 166 K C 2.257 178.652 176.600 -0.342 0.000 1.049 166 K CA 1.390 57.545 56.287 -0.221 0.000 0.929 166 K CB -0.345 32.024 32.500 -0.217 0.000 0.714 166 K HN 0.311 nan 8.250 nan 0.000 0.440 167 I N 1.097 121.314 120.570 -0.588 0.000 2.163 167 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 167 I C 2.093 177.986 176.117 -0.373 0.000 1.085 167 I CA 1.282 62.076 61.300 -0.842 0.000 1.347 167 I CB -0.173 37.309 38.000 -0.863 0.000 1.044 167 I HN 0.187 nan 8.210 nan 0.000 0.408 168 L N -0.196 120.884 121.223 -0.239 0.000 2.341 168 L HA -0.063 4.276 4.340 -0.002 0.000 0.214 168 L C 2.502 179.342 176.870 -0.051 0.000 1.115 168 L CA 0.332 55.097 54.840 -0.125 0.000 0.820 168 L CB -0.592 41.417 42.059 -0.083 0.000 0.944 168 L HN 0.242 nan 8.230 nan 0.000 0.452 169 E N 1.319 121.481 120.200 -0.063 0.000 2.068 169 E HA -0.254 4.095 4.350 -0.002 0.000 0.207 169 E C -0.381 176.224 176.600 0.008 0.000 1.032 169 E CA 2.297 58.684 56.400 -0.023 0.000 0.839 169 E CB -1.056 28.630 29.700 -0.024 0.000 0.758 169 E HN 0.307 nan 8.360 nan 0.000 0.457 170 P HA -0.141 nan 4.420 nan 0.000 0.214 170 P C 1.494 178.809 177.300 0.025 0.000 1.163 170 P CA 1.218 64.366 63.100 0.081 0.000 0.883 170 P CB -0.398 31.431 31.700 0.214 0.000 0.788 171 F N 0.520 120.319 119.950 -0.253 0.000 2.126 171 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 171 F C 2.318 178.025 175.800 -0.155 0.000 1.096 171 F CA 1.553 59.359 58.000 -0.324 0.000 1.255 171 F CB -0.307 38.347 39.000 -0.576 0.000 0.997 171 F HN -0.277 nan 8.300 nan 0.000 0.479 172 R N 0.231 120.744 120.500 0.021 0.000 2.073 172 R HA -0.195 4.144 4.340 -0.002 0.000 0.234 172 R C 2.403 178.650 176.300 -0.089 0.000 1.134 172 R CA 1.711 57.798 56.100 -0.022 0.000 0.952 172 R CB -0.531 29.780 30.300 0.017 0.000 0.850 172 R HN 0.269 nan 8.270 nan 0.000 0.433 173 K N 0.947 121.308 120.400 -0.065 0.000 2.063 173 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 173 K C 1.973 178.516 176.600 -0.096 0.000 1.048 173 K CA 1.580 57.831 56.287 -0.059 0.000 0.928 173 K CB 0.088 32.573 32.500 -0.026 0.000 0.713 173 K HN 0.252 nan 8.250 nan 0.000 0.442 174 Q N -0.238 119.476 119.800 -0.145 0.000 2.311 174 Q HA -0.045 4.294 4.340 -0.002 0.000 0.203 174 Q C -0.395 175.454 176.000 -0.252 0.000 0.954 174 Q CA 0.717 56.417 55.803 -0.172 0.000 0.885 174 Q CB 0.250 28.895 28.738 -0.156 0.000 0.963 174 Q HN 0.265 nan 8.270 nan 0.000 0.471 175 N N 0.258 118.748 118.700 -0.350 0.000 2.762 175 N HA 0.144 4.883 4.740 -0.002 0.000 0.252 175 N C -2.478 172.912 175.510 -0.200 0.000 1.269 175 N CA -1.087 51.762 53.050 -0.335 0.000 0.799 175 N CB 1.443 39.574 38.487 -0.594 0.000 1.173 175 N HN -0.084 nan 8.380 nan 0.000 0.516 176 P HA 0.087 nan 4.420 nan 0.000 0.245 176 P C -0.195 177.076 177.300 -0.049 0.000 1.212 176 P CA 0.649 63.706 63.100 -0.072 0.000 0.774 176 P CB 0.463 32.129 31.700 -0.057 0.000 0.999 177 D N -0.779 119.589 120.400 -0.052 0.000 2.402 177 D HA 0.197 4.836 4.640 -0.002 0.000 0.216 177 D C 0.367 176.664 176.300 -0.006 0.000 1.128 177 D CA 0.078 54.062 54.000 -0.027 0.000 0.833 177 D CB 0.368 41.154 40.800 -0.024 0.000 0.971 177 D HN 0.228 nan 8.370 nan 0.000 0.503 178 I N 1.293 121.860 120.570 -0.005 0.000 2.354 178 I HA 0.173 4.342 4.170 -0.002 0.000 0.292 178 I C -0.212 175.950 176.117 0.074 0.000 0.989 178 I CA -0.873 60.459 61.300 0.053 0.000 1.188 178 I CB 2.158 40.209 38.000 0.085 0.000 1.342 178 I HN -0.366 nan 8.210 nan 0.000 0.457 179 V N 7.502 127.466 119.914 0.084 0.000 2.432 179 V HA 0.397 4.516 4.120 -0.002 0.000 0.275 179 V C 0.071 176.244 176.094 0.130 0.000 1.043 179 V CA -0.394 61.955 62.300 0.082 0.000 0.925 179 V CB 1.258 33.108 31.823 0.046 0.000 0.985 179 V HN 0.460 nan 8.190 nan 0.000 0.466 180 I N 5.508 126.159 120.570 0.136 0.000 2.382 180 I HA 0.396 4.565 4.170 -0.002 0.000 0.285 180 I C -1.104 175.144 176.117 0.217 0.000 1.007 180 I CA -0.567 60.827 61.300 0.156 0.000 1.142 180 I CB 1.324 39.386 38.000 0.103 0.000 1.289 180 I HN 0.653 nan 8.210 nan 0.000 0.453 181 Y N 6.494 126.879 120.300 0.141 0.000 2.393 181 Y HA 0.452 5.001 4.550 -0.002 0.000 0.341 181 Y C -0.623 175.437 175.900 0.267 0.000 0.988 181 Y CA -0.732 57.466 58.100 0.162 0.000 1.078 181 Y CB 1.548 40.080 38.460 0.120 0.000 1.203 181 Y HN 0.518 nan 8.280 nan 0.000 0.453 182 Q N 5.464 124.976 119.800 -0.480 0.000 2.307 182 Q HA 0.314 4.653 4.340 -0.002 0.000 0.262 182 Q C -2.216 173.407 176.000 -0.630 0.000 0.961 182 Q CA -0.892 54.705 55.803 -0.343 0.000 0.882 182 Q CB 1.252 29.924 28.738 -0.110 0.000 1.264 182 Q HN 0.807 nan 8.270 nan 0.000 0.446 183 Y N 5.947 126.065 120.300 -0.303 0.000 2.327 183 Y HA 0.287 4.836 4.550 -0.002 0.000 0.325 183 Y C 0.154 176.119 175.900 0.108 0.000 0.999 183 Y CA -0.346 57.683 58.100 -0.118 0.000 1.195 183 Y CB 0.624 39.081 38.460 -0.005 0.000 1.132 183 Y HN 1.010 nan 8.280 nan 0.000 0.455 184 M N 1.541 120.893 119.600 -0.414 0.000 7.319 184 M HA -0.440 4.039 4.480 -0.002 0.000 0.312 184 M C 0.371 176.730 176.300 0.098 0.000 0.480 184 M CA 2.292 57.464 55.300 -0.214 0.000 1.311 184 M CB -0.811 31.656 32.600 -0.221 0.000 0.421 184 M HN 0.645 nan 8.290 nan 0.000 0.740 185 D N 0.883 121.401 120.400 0.198 0.000 2.355 185 D HA 0.102 4.741 4.640 -0.002 0.000 0.218 185 D C -0.257 176.110 176.300 0.112 0.000 1.004 185 D CA 0.762 54.885 54.000 0.204 0.000 0.880 185 D CB -0.225 40.689 40.800 0.190 0.000 0.911 185 D HN 0.331 nan 8.370 nan 0.000 0.528 186 D N 0.484 120.996 120.400 0.186 0.000 2.198 186 D HA 0.299 4.938 4.640 -0.002 0.000 0.247 186 D C -0.419 175.930 176.300 0.082 0.000 1.010 186 D CA -0.590 53.473 54.000 0.105 0.000 0.880 186 D CB 2.500 43.397 40.800 0.161 0.000 1.209 186 D HN -0.116 nan 8.370 nan 0.000 0.451 187 L N 2.416 123.605 121.223 -0.057 0.000 2.313 187 L HA 0.306 4.645 4.340 -0.002 0.000 0.283 187 L C -1.434 175.393 176.870 -0.072 0.000 1.013 187 L CA -0.626 54.213 54.840 -0.001 0.000 0.816 187 L CB 0.835 42.871 42.059 -0.037 0.000 1.236 187 L HN 0.233 nan 8.230 nan 0.000 0.419 188 Y N 4.236 124.604 120.300 0.113 0.000 2.342 188 Y HA 0.571 5.120 4.550 -0.002 0.000 0.338 188 Y C -0.167 175.812 175.900 0.133 0.000 0.965 188 Y CA -0.753 57.445 58.100 0.164 0.000 1.159 188 Y CB 1.544 40.173 38.460 0.282 0.000 1.157 188 Y HN 0.228 nan 8.280 nan 0.000 0.486 189 V N 3.129 123.155 119.914 0.187 0.000 2.409 189 V HA 0.819 4.938 4.120 -0.002 0.000 0.291 189 V C 0.238 176.451 176.094 0.198 0.000 1.020 189 V CA -0.806 61.582 62.300 0.148 0.000 0.848 189 V CB 1.414 33.264 31.823 0.044 0.000 0.990 189 V HN 0.898 nan 8.190 nan 0.000 0.430 190 G N 2.691 111.603 108.800 0.186 0.000 2.542 190 G HA2 0.778 4.737 3.960 -0.002 0.000 0.311 190 G HA3 0.778 4.737 3.960 -0.002 0.000 0.311 190 G C -0.639 174.367 174.900 0.177 0.000 1.298 190 G CA -0.290 44.917 45.100 0.178 0.000 0.973 190 G HN 1.004 nan 8.290 nan 0.000 0.487 191 S N -0.116 115.706 115.700 0.203 0.000 2.570 191 S HA 0.474 4.943 4.470 -0.002 0.000 0.270 191 S C -0.801 173.842 174.600 0.071 0.000 1.149 191 S CA -0.786 57.509 58.200 0.159 0.000 0.837 191 S CB 2.344 65.701 63.200 0.262 0.000 1.124 191 S HN 0.309 nan 8.310 nan 0.000 0.465 192 D N 0.889 121.313 120.400 0.040 0.000 2.340 192 D HA 0.278 4.917 4.640 -0.002 0.000 0.217 192 D C 0.514 176.825 176.300 0.018 0.000 1.081 192 D CA 0.075 54.077 54.000 0.004 0.000 0.842 192 D CB -0.053 40.740 40.800 -0.011 0.000 0.934 192 D HN 0.451 nan 8.370 nan 0.000 0.511 193 L N 0.962 122.223 121.223 0.062 0.000 2.476 193 L HA 0.027 4.366 4.340 -0.002 0.000 0.264 193 L C 1.278 178.180 176.870 0.053 0.000 1.224 193 L CA -0.075 54.804 54.840 0.065 0.000 0.821 193 L CB 0.438 42.559 42.059 0.104 0.000 1.101 193 L HN -0.043 nan 8.230 nan 0.000 0.488 194 E N 0.859 121.084 120.200 0.042 0.000 2.436 194 E HA -0.112 4.237 4.350 -0.002 0.000 0.262 194 E C 0.842 177.480 176.600 0.063 0.000 1.063 194 E CA -0.137 56.282 56.400 0.032 0.000 0.944 194 E CB 0.899 30.613 29.700 0.024 0.000 0.950 194 E HN 0.481 nan 8.360 nan 0.000 0.444 195 I N 4.417 125.013 120.570 0.045 0.000 2.264 195 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 195 I C 1.909 178.094 176.117 0.113 0.000 1.111 195 I CA 2.244 63.589 61.300 0.076 0.000 1.382 195 I CB -0.530 37.496 38.000 0.044 0.000 1.060 195 I HN 0.698 nan 8.210 nan 0.000 0.418 196 G N -0.786 108.060 108.800 0.076 0.000 2.422 196 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 196 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 196 G C 1.515 176.463 174.900 0.080 0.000 1.146 196 G CA 0.675 45.817 45.100 0.070 0.000 0.769 196 G HN 0.529 nan 8.290 nan 0.000 0.547 197 Q N -0.800 119.051 119.800 0.085 0.000 2.137 197 Q HA -0.039 4.300 4.340 -0.002 0.000 0.198 197 Q C 2.197 178.259 176.000 0.102 0.000 0.960 197 Q CA 1.108 56.958 55.803 0.078 0.000 0.847 197 Q CB -0.200 28.576 28.738 0.064 0.000 0.915 197 Q HN 0.714 nan 8.270 nan 0.000 0.448 198 H N 1.447 120.543 119.070 0.044 0.000 2.267 198 H HA -0.043 4.512 4.556 -0.002 0.000 0.297 198 H C 1.974 177.337 175.328 0.057 0.000 1.080 198 H CA 1.798 57.877 56.048 0.052 0.000 1.278 198 H CB 0.231 30.019 29.762 0.044 0.000 1.365 198 H HN 0.014 nan 8.280 nan 0.000 0.489 199 R N -0.734 119.856 120.500 0.150 0.000 2.152 199 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 199 R C 2.111 178.430 176.300 0.031 0.000 1.117 199 R CA 1.547 57.695 56.100 0.081 0.000 0.981 199 R CB -0.231 30.132 30.300 0.105 0.000 0.870 199 R HN 0.390 nan 8.270 nan 0.000 0.451 200 T N 0.939 115.518 114.554 0.042 0.000 2.812 200 T HA -0.031 4.318 4.350 -0.002 0.000 0.264 200 T C 1.678 176.411 174.700 0.055 0.000 1.042 200 T CA 0.824 62.951 62.100 0.045 0.000 1.140 200 T CB 0.076 68.974 68.868 0.050 0.000 0.870 200 T HN 0.063 nan 8.240 nan 0.000 0.445 201 K N 1.055 121.482 120.400 0.045 0.000 2.148 201 K HA 0.095 4.414 4.320 -0.002 0.000 0.204 201 K C 2.133 178.783 176.600 0.083 0.000 1.050 201 K CA 0.618 56.983 56.287 0.129 0.000 0.942 201 K CB -0.439 32.131 32.500 0.117 0.000 0.724 201 K HN 0.302 nan 8.250 nan 0.000 0.446 202 I N 1.269 121.791 120.570 -0.080 0.000 2.252 202 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 202 I C 2.390 178.469 176.117 -0.065 0.000 1.102 202 I CA 1.217 62.442 61.300 -0.126 0.000 1.385 202 I CB -1.000 36.914 38.000 -0.143 0.000 1.064 202 I HN 0.183 nan 8.210 nan 0.000 0.414 203 E N 1.503 121.695 120.200 -0.013 0.000 2.058 203 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 203 E C 2.134 178.754 176.600 0.034 0.000 0.997 203 E CA 1.942 58.349 56.400 0.011 0.000 0.801 203 E CB -0.309 29.407 29.700 0.027 0.000 0.746 203 E HN 0.480 nan 8.360 nan 0.000 0.450 204 E N -0.121 120.131 120.200 0.086 0.000 2.058 204 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 204 E C 2.255 178.967 176.600 0.187 0.000 0.997 204 E CA 1.308 57.816 56.400 0.180 0.000 0.801 204 E CB -0.327 29.560 29.700 0.311 0.000 0.746 204 E HN 0.408 nan 8.360 nan 0.000 0.450 205 L N 0.527 121.707 121.223 -0.072 0.000 2.046 205 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 205 L C 2.697 179.493 176.870 -0.125 0.000 1.077 205 L CA 1.346 55.924 54.840 -0.437 0.000 0.747 205 L CB -0.239 41.331 42.059 -0.815 0.000 0.896 205 L HN 0.192 nan 8.230 nan 0.000 0.432 206 R N -0.798 119.658 120.500 -0.074 0.000 2.127 206 R HA -0.199 4.140 4.340 -0.002 0.000 0.238 206 R C 2.228 178.543 176.300 0.025 0.000 1.134 206 R CA 1.266 57.352 56.100 -0.025 0.000 0.975 206 R CB -0.120 30.168 30.300 -0.020 0.000 0.865 206 R HN 0.499 nan 8.270 nan 0.000 0.447 207 Q N -0.391 119.431 119.800 0.036 0.000 2.084 207 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 207 Q C 1.988 178.003 176.000 0.025 0.000 0.978 207 Q CA 1.415 57.226 55.803 0.013 0.000 0.844 207 Q CB -0.389 28.335 28.738 -0.024 0.000 0.898 207 Q HN 0.613 nan 8.270 nan 0.000 0.426 208 H N -0.067 119.038 119.070 0.060 0.000 2.321 208 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 208 H C 2.023 177.479 175.328 0.213 0.000 1.087 208 H CA 0.934 57.067 56.048 0.143 0.000 1.319 208 H CB 0.194 29.997 29.762 0.067 0.000 1.379 208 H HN 0.122 nan 8.280 nan 0.000 0.501 209 L N 0.564 121.914 121.223 0.212 0.000 2.083 209 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 209 L C 2.598 179.588 176.870 0.201 0.000 1.083 209 L CA 0.870 55.811 54.840 0.168 0.000 0.752 209 L CB -1.306 40.779 42.059 0.043 0.000 0.899 209 L HN 0.211 nan 8.230 nan 0.000 0.433 210 L N -0.195 121.108 121.223 0.134 0.000 2.127 210 L HA -0.171 4.168 4.340 -0.002 0.000 0.211 210 L C 2.453 179.374 176.870 0.086 0.000 1.089 210 L CA 1.528 56.422 54.840 0.090 0.000 0.757 210 L CB -0.512 41.574 42.059 0.045 0.000 0.899 210 L HN 0.087 nan 8.230 nan 0.000 0.434 211 R N -1.723 118.839 120.500 0.103 0.000 2.316 211 R HA -0.066 4.273 4.340 -0.002 0.000 0.202 211 R C 1.194 177.390 176.300 -0.173 0.000 1.029 211 R CA 0.660 56.726 56.100 -0.055 0.000 1.018 211 R CB -0.321 29.900 30.300 -0.132 0.000 0.888 211 R HN 0.481 nan 8.270 nan 0.000 0.471 212 W N -0.572 120.739 121.300 0.018 0.000 2.846 212 W HA 0.324 4.983 4.660 -0.002 0.000 0.391 212 W C 0.275 176.793 176.519 -0.001 0.000 1.011 212 W CA 0.288 57.645 57.345 0.019 0.000 1.832 212 W CB 0.697 30.180 29.460 0.037 0.000 1.151 212 W HN 0.237 nan 8.180 nan 0.000 0.582 213 G N 2.176 111.071 108.800 0.158 0.000 2.248 213 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.263 213 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.263 213 G C -0.446 174.513 174.900 0.097 0.000 1.082 213 G CA 0.129 45.299 45.100 0.116 0.000 0.863 213 G HN 0.161 nan 8.290 nan 0.000 0.495 214 L N -1.365 119.909 121.223 0.086 0.000 2.256 214 L HA 0.940 5.279 4.340 -0.002 0.000 0.261 214 L C 0.561 177.449 176.870 0.029 0.000 1.022 214 L CA -1.140 53.720 54.840 0.033 0.000 0.828 214 L CB 1.969 44.024 42.059 -0.006 0.000 1.374 214 L HN 0.155 nan 8.230 nan 0.000 0.436 232 Y N 1.835 122.125 120.300 -0.016 0.000 2.365 232 Y HA 0.727 5.276 4.550 -0.001 0.000 0.340 232 Y C -0.035 175.860 175.900 -0.008 0.000 1.016 232 Y CA -0.387 57.708 58.100 -0.008 0.000 1.196 232 Y CB 1.180 39.630 38.460 -0.018 0.000 1.167 232 Y HN 0.449 nan 8.280 nan 0.000 0.509 233 E N 6.472 126.428 120.200 -0.408 0.000 2.151 233 E HA 0.499 4.848 4.350 -0.002 0.000 0.275 233 E C -1.456 174.793 176.600 -0.584 0.000 0.936 233 E CA -0.650 55.505 56.400 -0.408 0.000 0.777 233 E CB 1.049 30.627 29.700 -0.205 0.000 1.108 233 E HN 0.797 nan 8.360 nan 0.000 0.401 234 L N 3.234 124.095 121.223 -0.603 0.000 2.333 234 L HA 0.474 4.813 4.340 -0.002 0.000 0.269 234 L C -0.478 175.935 176.870 -0.761 0.000 1.010 234 L CA -0.891 53.656 54.840 -0.489 0.000 0.818 234 L CB 1.628 43.573 42.059 -0.190 0.000 1.306 234 L HN 0.550 nan 8.230 nan 0.000 0.430 235 H N 1.305 120.254 119.070 -0.202 0.000 2.569 235 H HA 0.203 4.758 4.556 -0.002 0.000 0.247 235 H C -2.161 172.752 175.328 -0.691 0.000 1.346 235 H CA -1.568 54.283 56.048 -0.328 0.000 1.502 235 H CB 1.208 30.858 29.762 -0.187 0.000 1.512 235 H HN 0.332 nan 8.280 nan 0.000 0.502 236 P HA -0.124 nan 4.420 nan 0.000 0.221 236 P C 1.464 178.206 177.300 -0.930 0.000 1.150 236 P CA 0.942 62.993 63.100 -1.747 0.000 0.800 236 P CB 0.416 31.397 31.700 -1.198 0.000 0.787 237 D N 0.255 120.374 120.400 -0.469 0.000 2.264 237 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 237 D C 0.831 177.051 176.300 -0.134 0.000 0.966 237 D CA 1.035 54.898 54.000 -0.228 0.000 0.864 237 D CB -0.709 40.000 40.800 -0.152 0.000 0.933 237 D HN 0.155 nan 8.370 nan 0.000 0.499 238 K N 0.127 120.435 120.400 -0.155 0.000 2.994 238 K HA 0.080 4.399 4.320 -0.002 0.000 0.231 238 K C -0.625 176.090 176.600 0.191 0.000 1.174 238 K CA -0.477 55.811 56.287 0.002 0.000 1.221 238 K CB 0.062 32.566 32.500 0.005 0.000 1.166 238 K HN 0.114 nan 8.250 nan 0.000 0.453 239 W N 2.240 123.558 121.300 0.031 0.000 2.278 239 W HA 0.150 4.809 4.660 -0.002 0.000 0.317 239 W C 0.404 176.944 176.519 0.033 0.000 1.030 239 W CA -1.143 56.225 57.345 0.040 0.000 1.334 239 W CB 0.564 30.043 29.460 0.031 0.000 1.215 239 W HN 0.019 nan 8.180 nan 0.000 0.405 240 T N -0.593 114.108 114.554 0.244 0.000 2.925 240 T HA 0.607 4.956 4.350 -0.002 0.000 0.285 240 T C 0.253 175.022 174.700 0.116 0.000 1.021 240 T CA -0.837 61.352 62.100 0.150 0.000 1.042 240 T CB 1.686 70.620 68.868 0.110 0.000 1.037 240 T HN 0.236 nan 8.240 nan 0.000 0.481 241 V N -0.001 119.971 119.914 0.098 0.000 2.963 241 V HA 0.365 4.484 4.120 -0.002 0.000 0.306 241 V C 0.151 176.285 176.094 0.066 0.000 1.077 241 V CA -0.742 61.606 62.300 0.080 0.000 1.124 241 V CB 0.276 32.160 31.823 0.101 0.000 0.987 241 V HN 0.904 nan 8.190 nan 0.000 0.487 242 Q N 4.263 124.092 119.800 0.047 0.000 2.390 242 Q HA 0.494 4.833 4.340 -0.002 0.000 0.249 242 Q C -2.563 173.505 176.000 0.115 0.000 0.996 242 Q CA -1.771 54.068 55.803 0.060 0.000 0.899 242 Q CB 1.022 29.770 28.738 0.017 0.000 1.216 242 Q HN 0.735 nan 8.270 nan 0.000 0.465 243 P HA 0.109 nan 4.420 nan 0.000 0.275 243 P C -0.589 176.799 177.300 0.146 0.000 1.227 243 P CA -0.190 62.976 63.100 0.110 0.000 0.781 243 P CB 0.593 32.327 31.700 0.056 0.000 0.906 244 I N 2.614 123.292 120.570 0.180 0.000 2.664 244 I HA -0.021 4.148 4.170 -0.002 0.000 0.284 244 I C 0.514 176.697 176.117 0.110 0.000 1.154 244 I CA 0.099 61.516 61.300 0.195 0.000 1.402 244 I CB -0.113 38.025 38.000 0.230 0.000 1.395 244 I HN 0.109 nan 8.210 nan 0.000 0.545 245 V N 6.208 126.191 119.914 0.114 0.000 2.407 245 V HA 0.494 4.613 4.120 -0.002 0.000 0.278 245 V C -0.115 176.031 176.094 0.086 0.000 1.037 245 V CA -0.828 61.521 62.300 0.083 0.000 0.900 245 V CB 1.102 32.970 31.823 0.076 0.000 0.983 245 V HN 0.446 nan 8.190 nan 0.000 0.459 246 L N 5.868 127.139 121.223 0.081 0.000 2.312 246 L HA 0.523 4.862 4.340 -0.002 0.000 0.281 246 L C -1.962 174.987 176.870 0.133 0.000 1.070 246 L CA -1.665 53.245 54.840 0.117 0.000 0.805 246 L CB 1.227 43.352 42.059 0.111 0.000 1.174 246 L HN 0.469 nan 8.230 nan 0.000 0.434 247 P HA -0.009 nan 4.420 nan 0.000 0.266 247 P C -0.703 176.684 177.300 0.144 0.000 1.193 247 P CA 0.062 63.195 63.100 0.056 0.000 0.770 247 P CB 0.442 32.076 31.700 -0.110 0.000 0.836 248 E N 1.594 121.820 120.200 0.043 0.000 3.786 248 E HA 0.121 4.470 4.350 -0.002 0.000 0.215 248 E C -0.440 176.175 176.600 0.025 0.000 1.188 248 E CA -0.535 55.929 56.400 0.107 0.000 1.248 248 E CB 0.054 29.798 29.700 0.073 0.000 1.260 248 E HN 0.333 nan 8.360 nan 0.000 0.426 249 K N 0.509 120.867 120.400 -0.070 0.000 2.238 249 K HA 0.402 4.721 4.320 -0.002 0.000 0.239 249 K C -0.705 175.866 176.600 -0.049 0.000 0.987 249 K CA -1.032 55.131 56.287 -0.207 0.000 0.857 249 K CB 1.444 33.636 32.500 -0.513 0.000 1.154 249 K HN -0.031 nan 8.250 nan 0.000 0.439 250 D N 0.371 120.745 120.400 -0.043 0.000 2.168 250 D HA 0.167 4.806 4.640 -0.002 0.000 0.246 250 D C -0.744 175.558 176.300 0.003 0.000 1.050 250 D CA -0.514 53.519 54.000 0.055 0.000 0.857 250 D CB 1.546 42.375 40.800 0.048 0.000 1.169 250 D HN 0.644 nan 8.370 nan 0.000 0.453 251 S N 0.966 116.734 115.700 0.113 0.000 3.131 251 S HA -0.165 4.304 4.470 -0.002 0.000 0.767 251 S C -1.533 173.090 174.600 0.037 0.000 0.744 251 S CA -0.542 57.714 58.200 0.094 0.000 1.466 251 S CB -0.970 62.243 63.200 0.021 0.000 1.035 251 S HN 0.523 nan 8.310 nan 0.000 0.730 252 W N 4.002 125.302 121.300 -0.000 0.000 2.417 252 W HA 0.521 5.180 4.660 -0.002 0.000 0.315 252 W C 0.793 177.312 176.519 0.001 0.000 1.045 252 W CA -0.307 57.039 57.345 0.001 0.000 1.221 252 W CB 1.659 31.119 29.460 0.000 0.000 1.309 252 W HN 0.595 nan 8.180 nan 0.000 0.453 253 T N 1.359 116.008 114.554 0.158 0.000 2.788 253 T HA 0.099 4.448 4.350 -0.002 0.000 0.287 253 T C 1.214 175.997 174.700 0.138 0.000 1.007 253 T CA -0.383 61.782 62.100 0.109 0.000 1.005 253 T CB 1.130 70.024 68.868 0.043 0.000 1.012 253 T HN 0.230 nan 8.240 nan 0.000 0.530 254 V N 3.184 123.154 119.914 0.092 0.000 2.255 254 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 254 V C 2.676 178.823 176.094 0.089 0.000 1.051 254 V CA 2.363 64.712 62.300 0.082 0.000 1.018 254 V CB -0.854 31.000 31.823 0.053 0.000 0.641 254 V HN 0.915 nan 8.190 nan 0.000 0.445 255 N N -0.008 118.734 118.700 0.070 0.000 2.132 255 N HA -0.262 4.477 4.740 -0.002 0.000 0.191 255 N C 1.443 177.008 175.510 0.093 0.000 1.015 255 N CA 1.918 55.007 53.050 0.064 0.000 0.864 255 N CB -0.107 38.402 38.487 0.038 0.000 1.006 255 N HN 0.512 nan 8.380 nan 0.000 0.430 256 D N 0.605 121.079 120.400 0.124 0.000 2.144 256 D HA -0.078 4.561 4.640 -0.002 0.000 0.200 256 D C 2.012 178.502 176.300 0.317 0.000 0.978 256 D CA 0.757 54.870 54.000 0.188 0.000 0.833 256 D CB -0.207 40.691 40.800 0.164 0.000 0.961 256 D HN 0.464 nan 8.370 nan 0.000 0.470 257 I N 0.651 121.388 120.570 0.279 0.000 2.353 257 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 257 I C 2.395 178.579 176.117 0.112 0.000 1.119 257 I CA 0.778 62.183 61.300 0.176 0.000 1.417 257 I CB -0.241 37.810 38.000 0.085 0.000 1.078 257 I HN -0.086 nan 8.210 nan 0.000 0.421 258 Q N 0.772 120.634 119.800 0.103 0.000 2.096 258 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 258 Q C 2.199 178.262 176.000 0.105 0.000 0.982 258 Q CA 1.512 57.365 55.803 0.084 0.000 0.850 258 Q CB -0.152 28.629 28.738 0.072 0.000 0.901 258 Q HN 0.220 nan 8.270 nan 0.000 0.422 259 K N 0.675 121.150 120.400 0.124 0.000 2.063 259 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 259 K C 1.850 178.545 176.600 0.159 0.000 1.048 259 K CA 0.854 57.227 56.287 0.143 0.000 0.928 259 K CB -0.361 32.215 32.500 0.126 0.000 0.713 259 K HN 0.100 nan 8.250 nan 0.000 0.442 260 L N 0.597 121.920 121.223 0.167 0.000 2.027 260 L HA -0.120 4.220 4.340 -0.002 0.000 0.206 260 L C 2.197 179.103 176.870 0.061 0.000 1.074 260 L CA 1.940 56.867 54.840 0.145 0.000 0.745 260 L CB -0.880 41.278 42.059 0.165 0.000 0.898 260 L HN 0.214 nan 8.230 nan 0.000 0.433 261 V N -2.525 117.414 119.914 0.041 0.000 2.427 261 V HA -0.049 4.070 4.120 -0.002 0.000 0.248 261 V C 2.458 178.547 176.094 -0.008 0.000 1.051 261 V CA 1.547 63.848 62.300 0.002 0.000 1.048 261 V CB -1.842 29.981 31.823 0.000 0.000 0.666 261 V HN 0.393 nan 8.190 nan 0.000 0.456 262 G N -0.113 108.711 108.800 0.040 0.000 2.402 262 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.216 262 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.216 262 G C 1.640 176.442 174.900 -0.164 0.000 1.162 262 G CA 0.970 46.097 45.100 0.046 0.000 0.777 262 G HN 0.558 nan 8.290 nan 0.000 0.539 263 K N -0.329 120.012 120.400 -0.099 0.000 2.097 263 K HA 0.137 4.456 4.320 -0.002 0.000 0.205 263 K C 2.459 178.961 176.600 -0.163 0.000 1.050 263 K CA 0.663 56.809 56.287 -0.235 0.000 0.938 263 K CB -0.200 32.327 32.500 0.044 0.000 0.718 263 K HN 0.304 nan 8.250 nan 0.000 0.442 264 L N 0.817 121.978 121.223 -0.105 0.000 2.131 264 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 264 L C 2.423 179.198 176.870 -0.158 0.000 1.087 264 L CA 0.930 55.705 54.840 -0.109 0.000 0.767 264 L CB -0.522 41.488 42.059 -0.081 0.000 0.917 264 L HN 0.401 nan 8.230 nan 0.000 0.441 265 N N -0.048 118.558 118.700 -0.157 0.000 2.104 265 N HA -0.281 4.458 4.740 -0.002 0.000 0.190 265 N C 1.954 177.326 175.510 -0.230 0.000 1.024 265 N CA 1.734 54.689 53.050 -0.159 0.000 0.853 265 N CB -0.161 38.262 38.487 -0.107 0.000 1.008 265 N HN 0.449 nan 8.380 nan 0.000 0.424 266 W N 1.642 122.597 121.300 -0.574 0.000 2.436 266 W HA 0.143 4.802 4.660 -0.002 0.000 0.284 266 W C 2.245 178.417 176.519 -0.578 0.000 1.225 266 W CA 1.461 58.378 57.345 -0.714 0.000 1.271 266 W CB -0.340 28.323 29.460 -1.328 0.000 1.114 266 W HN 0.133 nan 8.180 nan 0.000 0.559 267 A N -0.048 122.405 122.820 -0.613 0.000 2.067 267 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 267 A C 1.972 179.293 177.584 -0.437 0.000 1.158 267 A CA 1.808 53.470 52.037 -0.625 0.000 0.661 267 A CB -1.000 17.850 19.000 -0.250 0.000 0.801 267 A HN 0.259 nan 8.150 nan 0.000 0.452 268 S N -0.134 115.347 115.700 -0.364 0.000 2.423 268 S HA -0.171 4.298 4.470 -0.002 0.000 0.231 268 S C 1.853 176.249 174.600 -0.341 0.000 1.014 268 S CA 1.338 59.379 58.200 -0.265 0.000 0.965 268 S CB -0.218 62.865 63.200 -0.196 0.000 0.785 268 S HN 0.742 nan 8.310 nan 0.000 0.495 269 Q N 0.143 119.603 119.800 -0.567 0.000 2.311 269 Q HA 0.128 4.467 4.340 -0.002 0.000 0.203 269 Q C 2.116 177.675 176.000 -0.735 0.000 0.954 269 Q CA 0.922 56.311 55.803 -0.691 0.000 0.885 269 Q CB -0.105 27.987 28.738 -1.076 0.000 0.963 269 Q HN 0.773 nan 8.270 nan 0.000 0.471 270 I N -3.428 116.680 120.570 -0.769 0.000 3.443 270 I HA 0.065 4.234 4.170 -0.002 0.000 0.277 270 I C -0.227 175.609 176.117 -0.467 0.000 1.169 270 I CA -0.085 60.859 61.300 -0.593 0.000 1.419 270 I CB 0.561 38.115 38.000 -0.742 0.000 1.331 270 I HN -0.168 nan 8.210 nan 0.000 0.458 271 Y N 3.713 123.834 120.300 -0.299 0.000 2.350 271 Y HA 0.465 5.014 4.550 -0.002 0.000 0.340 271 Y C -2.266 173.549 175.900 -0.141 0.000 1.006 271 Y CA -2.542 55.449 58.100 -0.181 0.000 1.166 271 Y CB 0.330 38.685 38.460 -0.175 0.000 1.168 271 Y HN 0.069 nan 8.280 nan 0.000 0.502 272 P HA 0.142 nan 4.420 nan 0.000 0.271 272 P C 0.416 177.744 177.300 0.046 0.000 1.226 272 P CA 0.454 63.575 63.100 0.036 0.000 0.765 272 P CB 0.758 32.494 31.700 0.059 0.000 0.835 273 G N 3.050 111.854 108.800 0.007 0.000 2.165 273 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.226 273 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.226 273 G C -0.090 174.792 174.900 -0.030 0.000 1.035 273 G CA -0.697 44.398 45.100 -0.007 0.000 0.744 273 G HN 0.415 nan 8.290 nan 0.000 0.501 274 I N 0.607 121.150 120.570 -0.045 0.000 2.428 274 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 274 I C 0.737 176.812 176.117 -0.070 0.000 1.019 274 I CA -0.092 61.165 61.300 -0.071 0.000 1.351 274 I CB 1.109 39.054 38.000 -0.092 0.000 1.412 274 I HN 0.219 nan 8.210 nan 0.000 0.513 275 K N 4.841 125.198 120.400 -0.072 0.000 2.259 275 K HA 0.609 4.928 4.320 -0.002 0.000 0.249 275 K C -0.001 176.556 176.600 -0.072 0.000 0.942 275 K CA -0.665 55.583 56.287 -0.065 0.000 0.816 275 K CB 2.945 35.410 32.500 -0.059 0.000 1.155 275 K HN 0.313 nan 8.250 nan 0.000 0.428 276 V N 1.414 121.288 119.914 -0.066 0.000 3.283 276 V HA 0.007 4.126 4.120 -0.002 0.000 0.265 276 V C 1.490 177.548 176.094 -0.060 0.000 1.672 276 V CA 0.315 62.575 62.300 -0.067 0.000 1.020 276 V CB 0.509 32.292 31.823 -0.066 0.000 0.854 276 V HN 0.756 nan 8.190 nan 0.000 0.408 277 R N 0.707 121.175 120.500 -0.053 0.000 2.127 277 R HA -0.116 4.223 4.340 -0.002 0.000 0.238 277 R C 2.055 178.325 176.300 -0.049 0.000 1.134 277 R CA 2.023 58.096 56.100 -0.046 0.000 0.975 277 R CB -0.246 30.030 30.300 -0.039 0.000 0.865 277 R HN 0.496 nan 8.270 nan 0.000 0.447 278 Q N -0.614 119.151 119.800 -0.059 0.000 2.172 278 Q HA -0.036 4.303 4.340 -0.002 0.000 0.200 278 Q C 1.752 177.704 176.000 -0.079 0.000 0.964 278 Q CA 0.736 56.499 55.803 -0.066 0.000 0.855 278 Q CB -0.058 28.636 28.738 -0.073 0.000 0.918 278 Q HN 0.269 nan 8.270 nan 0.000 0.444 279 L N -0.216 120.955 121.223 -0.088 0.000 2.072 279 L HA -0.130 4.209 4.340 -0.002 0.000 0.205 279 L C 2.468 179.297 176.870 -0.068 0.000 1.079 279 L CA 1.036 55.817 54.840 -0.100 0.000 0.752 279 L CB -1.536 40.459 42.059 -0.107 0.000 0.906 279 L HN 0.245 nan 8.230 nan 0.000 0.436 280 C N -0.271 118.999 119.300 -0.050 0.000 2.413 280 C HA -0.153 4.306 4.460 -0.002 0.000 0.276 280 C C 2.783 177.756 174.990 -0.030 0.000 1.248 280 C CA 0.327 59.325 59.018 -0.032 0.000 1.742 280 C CB -0.518 27.206 27.740 -0.027 0.000 2.017 280 C HN 0.440 nan 8.230 nan 0.000 0.481 281 K N 0.383 120.761 120.400 -0.036 0.000 2.189 281 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 281 K C 1.597 178.179 176.600 -0.030 0.000 1.046 281 K CA 1.403 57.670 56.287 -0.032 0.000 0.928 281 K CB -0.477 32.001 32.500 -0.037 0.000 0.720 281 K HN 0.438 nan 8.250 nan 0.000 0.458 282 L N 0.191 121.392 121.223 -0.038 0.000 2.109 282 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 282 L C 0.987 177.848 176.870 -0.014 0.000 1.086 282 L CA 0.957 55.778 54.840 -0.032 0.000 0.760 282 L CB -0.221 41.809 42.059 -0.049 0.000 0.910 282 L HN 0.013 nan 8.230 nan 0.000 0.437 283 L N 0.650 121.867 121.223 -0.010 0.000 2.288 283 L HA 0.348 4.687 4.340 -0.002 0.000 0.283 283 L C -0.249 176.621 176.870 0.000 0.000 1.072 283 L CA 0.012 54.852 54.840 0.001 0.000 0.862 283 L CB 0.217 42.281 42.059 0.008 0.000 1.245 283 L HN 0.073 nan 8.230 nan 0.000 0.432 284 R N 2.059 122.559 120.500 0.001 0.000 2.564 284 R HA 0.735 5.074 4.340 -0.002 0.000 0.284 284 R C -0.203 176.099 176.300 0.004 0.000 1.031 284 R CA -0.444 55.657 56.100 0.001 0.000 0.904 284 R CB 2.289 32.587 30.300 -0.003 0.000 1.199 284 R HN 0.671 nan 8.270 nan 0.000 0.443 285 G N 0.698 109.501 108.800 0.005 0.000 2.707 285 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.686 285 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.686 285 G C -0.334 174.571 174.900 0.009 0.000 1.315 285 G CA -0.379 44.724 45.100 0.006 0.000 0.832 285 G HN 0.633 nan 8.290 nan 0.000 0.573 286 T N -0.538 114.021 114.554 0.009 0.000 3.414 286 T HA 0.557 4.906 4.350 -0.002 0.000 0.304 286 T C 0.487 175.194 174.700 0.011 0.000 1.241 286 T CA -0.026 62.081 62.100 0.010 0.000 1.076 286 T CB 0.034 68.908 68.868 0.010 0.000 1.134 286 T HN 0.649 nan 8.240 nan 0.000 0.759 287 K N 1.979 122.387 120.400 0.013 0.000 2.098 287 K HA 0.663 4.982 4.320 -0.002 0.000 0.257 287 K C 0.526 177.136 176.600 0.017 0.000 0.999 287 K CA -0.887 55.409 56.287 0.015 0.000 0.924 287 K CB 1.292 33.803 32.500 0.017 0.000 1.028 287 K HN 0.674 nan 8.250 nan 0.000 0.466 288 A N 1.907 124.737 122.820 0.016 0.000 2.386 288 A HA 0.136 4.455 4.320 -0.002 0.000 0.248 288 A C 1.249 178.846 177.584 0.021 0.000 1.082 288 A CA -0.236 51.810 52.037 0.016 0.000 0.789 288 A CB 0.025 19.033 19.000 0.013 0.000 1.025 288 A HN 0.786 nan 8.150 nan 0.000 0.490 289 L N 1.267 122.502 121.223 0.020 0.000 2.056 289 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 289 L C 2.742 179.627 176.870 0.024 0.000 1.078 289 L CA 1.931 56.785 54.840 0.024 0.000 0.749 289 L CB -0.822 41.249 42.059 0.019 0.000 0.901 289 L HN 0.964 nan 8.230 nan 0.000 0.433 290 T N -3.387 111.177 114.554 0.017 0.000 3.055 290 T HA -0.128 4.221 4.350 -0.002 0.000 0.265 290 T C 0.873 175.584 174.700 0.019 0.000 1.111 290 T CA 0.020 62.129 62.100 0.014 0.000 1.118 290 T CB -0.296 68.576 68.868 0.007 0.000 0.909 290 T HN 0.251 nan 8.240 nan 0.000 0.501 291 E N 1.934 122.147 120.200 0.022 0.000 2.406 291 E HA 0.195 4.544 4.350 -0.002 0.000 0.258 291 E C -0.738 175.883 176.600 0.035 0.000 1.043 291 E CA -0.359 56.055 56.400 0.024 0.000 0.929 291 E CB 0.502 30.215 29.700 0.022 0.000 0.969 291 E HN 0.179 nan 8.360 nan 0.000 0.462 292 V N 7.172 127.107 119.914 0.036 0.000 2.521 292 V HA 0.074 4.193 4.120 -0.002 0.000 0.286 292 V C 0.482 176.607 176.094 0.052 0.000 1.034 292 V CA 0.035 62.366 62.300 0.051 0.000 1.045 292 V CB 0.104 31.953 31.823 0.044 0.000 0.974 292 V HN 0.507 nan 8.190 nan 0.000 0.480 293 I N 3.925 124.535 120.570 0.067 0.000 2.355 293 I HA 0.619 4.788 4.170 -0.002 0.000 0.288 293 I C -2.550 173.603 176.117 0.060 0.000 0.999 293 I CA -2.509 58.822 61.300 0.051 0.000 1.163 293 I CB 1.444 39.466 38.000 0.037 0.000 1.316 293 I HN 0.353 nan 8.210 nan 0.000 0.454 294 P HA 0.183 nan 4.420 nan 0.000 0.264 294 P C -0.267 177.044 177.300 0.018 0.000 1.193 294 P CA -0.067 63.059 63.100 0.043 0.000 0.763 294 P CB 0.725 32.442 31.700 0.029 0.000 0.810 295 L N 1.954 123.182 121.223 0.008 0.000 2.476 295 L HA 0.200 4.539 4.340 -0.002 0.000 0.255 295 L C 1.632 178.473 176.870 -0.048 0.000 1.218 295 L CA 0.053 54.862 54.840 -0.052 0.000 0.819 295 L CB 0.544 42.536 42.059 -0.112 0.000 1.119 295 L HN 0.530 nan 8.230 nan 0.000 0.485 296 T N -1.811 112.700 114.554 -0.072 0.000 3.717 296 T HA 0.160 4.509 4.350 -0.002 0.000 0.326 296 T C 0.554 175.217 174.700 -0.062 0.000 1.248 296 T CA 0.049 62.115 62.100 -0.058 0.000 0.896 296 T CB 0.643 69.474 68.868 -0.060 0.000 2.155 296 T HN 0.603 nan 8.240 nan 0.000 0.537 297 E N -1.100 119.065 120.200 -0.059 0.000 2.646 297 E HA 0.196 4.545 4.350 -0.002 0.000 0.207 297 E C 1.552 178.116 176.600 -0.059 0.000 0.922 297 E CA 0.007 56.374 56.400 -0.055 0.000 1.482 297 E CB 0.165 29.843 29.700 -0.036 0.000 1.509 297 E HN 0.619 nan 8.360 nan 0.000 0.831 298 E N 0.089 120.254 120.200 -0.059 0.000 2.216 298 E HA 0.072 4.421 4.350 -0.002 0.000 0.192 298 E C 1.722 178.276 176.600 -0.076 0.000 0.988 298 E CA 1.045 57.410 56.400 -0.058 0.000 0.834 298 E CB -0.005 29.665 29.700 -0.050 0.000 0.772 298 E HN 0.297 nan 8.360 nan 0.000 0.479 299 A N 0.772 123.533 122.820 -0.098 0.000 1.968 299 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 299 A C 1.853 179.348 177.584 -0.148 0.000 1.169 299 A CA 1.107 53.064 52.037 -0.132 0.000 0.638 299 A CB -0.238 18.660 19.000 -0.171 0.000 0.812 299 A HN 0.081 nan 8.150 nan 0.000 0.446 300 E N -0.104 120.017 120.200 -0.133 0.000 2.153 300 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 300 E C 1.789 178.341 176.600 -0.079 0.000 0.988 300 E CA 0.730 57.064 56.400 -0.111 0.000 0.811 300 E CB -0.309 29.344 29.700 -0.079 0.000 0.746 300 E HN 0.617 nan 8.360 nan 0.000 0.466 301 L N 0.598 121.779 121.223 -0.070 0.000 2.042 301 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 301 L C 2.219 179.052 176.870 -0.062 0.000 1.076 301 L CA 1.445 56.251 54.840 -0.057 0.000 0.749 301 L CB -0.164 41.865 42.059 -0.050 0.000 0.893 301 L HN 0.188 nan 8.230 nan 0.000 0.432 302 E N -0.369 119.786 120.200 -0.076 0.000 2.047 302 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 302 E C 2.323 178.873 176.600 -0.083 0.000 0.987 302 E CA 1.011 57.363 56.400 -0.079 0.000 0.799 302 E CB -0.147 29.501 29.700 -0.088 0.000 0.752 302 E HN 0.417 nan 8.360 nan 0.000 0.449 303 L N 0.810 121.975 121.223 -0.098 0.000 1.997 303 L HA -0.302 4.037 4.340 -0.002 0.000 0.216 303 L C 2.622 179.462 176.870 -0.051 0.000 1.074 303 L CA 1.525 56.315 54.840 -0.083 0.000 0.763 303 L CB -0.549 41.447 42.059 -0.104 0.000 0.890 303 L HN 0.168 nan 8.230 nan 0.000 0.434 304 A N -0.470 122.322 122.820 -0.047 0.000 1.877 304 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 304 A C 2.159 179.717 177.584 -0.044 0.000 1.186 304 A CA 1.836 53.853 52.037 -0.034 0.000 0.620 304 A CB -0.523 18.459 19.000 -0.029 0.000 0.822 304 A HN 0.479 nan 8.150 nan 0.000 0.443 305 E N -0.264 119.905 120.200 -0.052 0.000 2.106 305 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 305 E C 1.869 178.423 176.600 -0.077 0.000 0.984 305 E CA 1.255 57.620 56.400 -0.058 0.000 0.806 305 E CB -0.248 29.420 29.700 -0.054 0.000 0.750 305 E HN 0.752 nan 8.360 nan 0.000 0.458 306 N N 0.429 119.079 118.700 -0.083 0.000 2.142 306 N HA -0.108 4.631 4.740 -0.002 0.000 0.186 306 N C 1.812 177.247 175.510 -0.125 0.000 1.023 306 N CA 0.632 53.616 53.050 -0.111 0.000 0.852 306 N CB 0.017 38.445 38.487 -0.099 0.000 0.998 306 N HN -0.009 nan 8.380 nan 0.000 0.424 307 R N 0.978 121.429 120.500 -0.081 0.000 2.105 307 R HA -0.159 4.180 4.340 -0.002 0.000 0.239 307 R C 1.980 178.232 176.300 -0.081 0.000 1.135 307 R CA 1.202 57.262 56.100 -0.066 0.000 0.967 307 R CB -0.130 30.155 30.300 -0.026 0.000 0.861 307 R HN 0.398 nan 8.270 nan 0.000 0.442 308 E N 0.371 120.525 120.200 -0.076 0.000 2.106 308 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 308 E C 1.792 178.331 176.600 -0.101 0.000 0.984 308 E CA 0.973 57.331 56.400 -0.070 0.000 0.806 308 E CB 0.068 29.736 29.700 -0.054 0.000 0.750 308 E HN 0.332 nan 8.360 nan 0.000 0.458 309 I N 0.277 120.757 120.570 -0.150 0.000 2.584 309 I HA -0.174 3.995 4.170 -0.002 0.000 0.255 309 I C 1.754 177.623 176.117 -0.414 0.000 1.145 309 I CA 0.110 61.279 61.300 -0.218 0.000 1.462 309 I CB 0.090 37.965 38.000 -0.208 0.000 1.102 309 I HN 0.153 nan 8.210 nan 0.000 0.433 310 L N 1.320 122.296 121.223 -0.411 0.000 2.291 310 L HA -0.129 4.210 4.340 -0.002 0.000 0.214 310 L C 2.416 179.151 176.870 -0.224 0.000 1.120 310 L CA 1.617 56.164 54.840 -0.487 0.000 0.799 310 L CB -0.896 40.994 42.059 -0.283 0.000 0.925 310 L HN 0.352 nan 8.230 nan 0.000 0.446 311 K N -1.163 119.162 120.400 -0.125 0.000 2.314 311 K HA 0.040 4.359 4.320 -0.002 0.000 0.198 311 K C 0.175 176.777 176.600 0.003 0.000 1.045 311 K CA 0.153 56.421 56.287 -0.032 0.000 0.988 311 K CB 0.105 32.594 32.500 -0.017 0.000 0.783 311 K HN 0.140 nan 8.250 nan 0.000 0.484 312 E N 2.327 122.517 120.200 -0.016 0.000 2.345 312 E HA 0.264 4.613 4.350 -0.002 0.000 0.259 312 E C -2.352 174.323 176.600 0.126 0.000 1.117 312 E CA -2.625 53.798 56.400 0.039 0.000 0.913 312 E CB 0.016 29.726 29.700 0.017 0.000 1.057 312 E HN 0.031 nan 8.360 nan 0.000 0.432 313 P HA -0.006 nan 4.420 nan 0.000 0.268 313 P C -0.500 176.922 177.300 0.203 0.000 1.208 313 P CA -0.181 63.010 63.100 0.151 0.000 0.777 313 P CB 0.361 32.117 31.700 0.093 0.000 0.875 314 V N 2.536 122.538 119.914 0.146 0.000 2.485 314 V HA -0.013 4.106 4.120 -0.002 0.000 0.287 314 V C 0.713 176.832 176.094 0.041 0.000 1.022 314 V CA 0.048 62.370 62.300 0.037 0.000 1.067 314 V CB -0.807 30.858 31.823 -0.264 0.000 0.967 314 V HN 0.546 nan 8.190 nan 0.000 0.479 315 H N 3.814 122.880 119.070 -0.007 0.000 2.722 315 H HA 0.477 5.032 4.556 -0.002 0.000 0.328 315 H C 1.023 176.312 175.328 -0.065 0.000 1.067 315 H CA 0.476 56.507 56.048 -0.029 0.000 1.447 315 H CB 0.744 30.521 29.762 0.025 0.000 1.469 315 H HN 0.937 nan 8.280 nan 0.000 0.544 316 G N 3.280 111.876 108.800 -0.340 0.000 2.179 316 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.220 316 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.220 316 G C -0.627 174.152 174.900 -0.202 0.000 0.990 316 G CA 0.116 45.031 45.100 -0.308 0.000 0.646 316 G HN 0.667 nan 8.290 nan 0.000 0.517 317 V N 0.768 120.451 119.914 -0.385 0.000 2.417 317 V HA 0.768 4.887 4.120 -0.002 0.000 0.291 317 V C -0.467 175.308 176.094 -0.531 0.000 1.024 317 V CA -0.819 61.306 62.300 -0.293 0.000 0.861 317 V CB 1.104 32.821 31.823 -0.176 0.000 0.985 317 V HN 0.268 nan 8.190 nan 0.000 0.436 318 Y N 2.499 122.831 120.300 0.055 0.000 2.492 318 Y HA 0.435 4.984 4.550 -0.002 0.000 0.346 318 Y C -0.360 175.599 175.900 0.098 0.000 0.997 318 Y CA -1.025 57.138 58.100 0.104 0.000 1.025 318 Y CB 1.761 40.267 38.460 0.078 0.000 1.263 318 Y HN 0.666 nan 8.280 nan 0.000 0.454 319 Y N 3.139 123.557 120.300 0.198 0.000 2.721 319 Y HA 0.070 4.619 4.550 -0.002 0.000 0.329 319 Y C -0.117 175.813 175.900 0.051 0.000 1.211 319 Y CA -0.015 58.115 58.100 0.050 0.000 1.512 319 Y CB 0.362 38.900 38.460 0.129 0.000 1.249 319 Y HN 0.556 nan 8.280 nan 0.000 0.549 320 D N 8.692 128.715 120.400 -0.629 0.000 2.427 320 D HA 0.284 4.923 4.640 -0.002 0.000 0.226 320 D C -2.167 173.592 176.300 -0.901 0.000 1.076 320 D CA -2.665 51.009 54.000 -0.544 0.000 0.849 320 D CB 1.758 42.383 40.800 -0.291 0.000 1.052 320 D HN 0.334 nan 8.370 nan 0.000 0.515 321 P HA -0.106 nan 4.420 nan 0.000 0.226 321 P C 0.921 178.093 177.300 -0.213 0.000 1.146 321 P CA 0.892 63.763 63.100 -0.382 0.000 0.773 321 P CB 0.233 31.911 31.700 -0.037 0.000 0.772 322 S N -3.110 112.458 115.700 -0.221 0.000 2.511 322 S HA 0.156 4.625 4.470 -0.002 0.000 0.214 322 S C 0.774 175.291 174.600 -0.138 0.000 0.997 322 S CA -0.163 57.956 58.200 -0.136 0.000 0.908 322 S CB -0.183 62.954 63.200 -0.105 0.000 0.803 322 S HN -0.005 nan 8.310 nan 0.000 0.504 323 K N 1.724 122.003 120.400 -0.202 0.000 2.156 323 K HA 0.390 4.709 4.320 -0.002 0.000 0.250 323 K C -1.071 175.434 176.600 -0.160 0.000 0.955 323 K CA -0.774 55.414 56.287 -0.166 0.000 0.855 323 K CB 0.792 33.188 32.500 -0.173 0.000 1.101 323 K HN 0.204 nan 8.250 nan 0.000 0.434 324 D N 1.674 122.004 120.400 -0.117 0.000 2.382 324 D HA 0.110 4.749 4.640 -0.002 0.000 0.240 324 D C 0.013 176.210 176.300 -0.172 0.000 1.146 324 D CA 0.120 54.053 54.000 -0.112 0.000 0.897 324 D CB 0.814 41.558 40.800 -0.093 0.000 1.197 324 D HN 0.177 nan 8.370 nan 0.000 0.432 325 L N 1.792 122.894 121.223 -0.201 0.000 2.307 325 L HA 0.411 4.750 4.340 -0.002 0.000 0.282 325 L C 0.103 176.740 176.870 -0.388 0.000 1.051 325 L CA -0.525 54.122 54.840 -0.322 0.000 0.804 325 L CB 0.939 42.776 42.059 -0.371 0.000 1.197 325 L HN 0.143 nan 8.230 nan 0.000 0.431 326 I N 2.656 122.908 120.570 -0.530 0.000 2.433 326 I HA 0.599 4.768 4.170 -0.002 0.000 0.292 326 I C -0.155 175.487 176.117 -0.792 0.000 1.001 326 I CA -0.392 60.519 61.300 -0.647 0.000 1.119 326 I CB 1.967 39.545 38.000 -0.702 0.000 1.289 326 I HN 0.604 nan 8.210 nan 0.000 0.438 327 A N 5.297 127.704 122.820 -0.689 0.000 2.343 327 A HA 0.701 5.020 4.320 -0.002 0.000 0.316 327 A C -0.813 176.600 177.584 -0.284 0.000 1.104 327 A CA -0.466 51.231 52.037 -0.568 0.000 0.768 327 A CB 1.274 19.713 19.000 -0.934 0.000 1.213 327 A HN 0.749 nan 8.150 nan 0.000 0.456 328 E N 1.880 122.044 120.200 -0.060 0.000 2.222 328 E HA 0.684 5.033 4.350 -0.002 0.000 0.267 328 E C -1.468 175.228 176.600 0.160 0.000 0.884 328 E CA -0.449 56.003 56.400 0.087 0.000 0.764 328 E CB 1.427 31.243 29.700 0.193 0.000 1.169 328 E HN 0.630 nan 8.360 nan 0.000 0.413 329 I N 3.084 123.758 120.570 0.174 0.000 2.545 329 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 329 I C -0.916 175.336 176.117 0.224 0.000 1.040 329 I CA -0.876 60.563 61.300 0.230 0.000 1.068 329 I CB 2.027 40.158 38.000 0.218 0.000 1.251 329 I HN 0.415 nan 8.210 nan 0.000 0.424 330 Q N 4.516 124.459 119.800 0.240 0.000 2.353 330 Q HA 0.397 4.736 4.340 -0.002 0.000 0.268 330 Q C -0.753 175.339 176.000 0.154 0.000 1.045 330 Q CA -0.805 55.102 55.803 0.175 0.000 0.811 330 Q CB 2.465 31.272 28.738 0.115 0.000 1.305 330 Q HN 0.330 nan 8.270 nan 0.000 0.447 331 K N 1.908 122.305 120.400 -0.005 0.000 2.312 331 K HA 0.078 4.397 4.320 -0.002 0.000 0.287 331 K C 0.021 176.409 176.600 -0.353 0.000 1.062 331 K CA 0.039 56.053 56.287 -0.454 0.000 0.934 331 K CB 0.643 32.831 32.500 -0.520 0.000 1.027 331 K HN 0.576 nan 8.250 nan 0.000 0.478 332 Q N 2.349 121.895 119.800 -0.423 0.000 2.319 332 Q HA 0.139 4.478 4.340 -0.002 0.000 0.209 332 Q C 0.422 176.276 176.000 -0.243 0.000 0.884 332 Q CA 0.475 56.135 55.803 -0.237 0.000 0.938 332 Q CB 1.053 29.713 28.738 -0.131 0.000 1.098 332 Q HN 1.015 nan 8.270 nan 0.000 0.517 333 G N 1.428 110.016 108.800 -0.353 0.000 2.758 333 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.686 333 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.686 333 G C -0.402 174.383 174.900 -0.191 0.000 1.389 333 G CA -0.124 44.829 45.100 -0.245 0.000 0.845 333 G HN 0.246 nan 8.290 nan 0.000 0.572 334 Q N -1.333 118.390 119.800 -0.127 0.000 2.475 334 Q HA -0.110 4.229 4.340 -0.002 0.000 0.280 334 Q C 1.666 177.633 176.000 -0.055 0.000 1.234 334 Q CA 2.381 58.139 55.803 -0.075 0.000 0.873 334 Q CB -1.469 27.233 28.738 -0.059 0.000 1.256 334 Q HN 2.840 nan 8.270 nan 0.000 0.475 335 G N -0.784 107.984 108.800 -0.054 0.000 2.148 335 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.254 335 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.254 335 G C -0.142 174.824 174.900 0.111 0.000 0.981 335 G CA 0.567 45.714 45.100 0.078 0.000 0.670 335 G HN 0.331 nan 8.290 nan 0.000 0.528 336 Q N -1.170 118.566 119.800 -0.108 0.000 2.274 336 Q HA 0.695 5.034 4.340 -0.002 0.000 0.260 336 Q C -0.891 174.957 176.000 -0.255 0.000 0.974 336 Q CA -0.474 55.312 55.803 -0.029 0.000 0.876 336 Q CB 0.960 29.675 28.738 -0.038 0.000 1.297 336 Q HN 0.378 nan 8.270 nan 0.000 0.446 337 W N 1.155 122.546 121.300 0.151 0.000 2.957 337 W HA 0.444 5.103 4.660 -0.002 0.000 0.336 337 W C -0.619 176.017 176.519 0.195 0.000 1.087 337 W CA -0.772 56.678 57.345 0.174 0.000 1.235 337 W CB 1.319 30.909 29.460 0.217 0.000 1.399 337 W HN 0.534 nan 8.180 nan 0.000 0.480 338 T N -0.102 114.641 114.554 0.315 0.000 2.929 338 T HA 0.824 5.173 4.350 -0.002 0.000 0.284 338 T C -1.019 173.819 174.700 0.231 0.000 1.014 338 T CA -0.553 61.663 62.100 0.193 0.000 1.051 338 T CB 1.685 70.603 68.868 0.084 0.000 1.028 338 T HN 0.480 nan 8.240 nan 0.000 0.485 339 Y N -0.839 119.473 120.300 0.020 0.000 2.609 339 Y HA 0.771 5.320 4.550 -0.002 0.000 0.336 339 Y C -1.568 174.290 175.900 -0.070 0.000 1.129 339 Y CA -1.419 56.677 58.100 -0.007 0.000 1.040 339 Y CB 1.415 39.916 38.460 0.068 0.000 1.310 339 Y HN 0.631 nan 8.280 nan 0.000 0.460 340 Q N 2.534 122.402 119.800 0.113 0.000 2.359 340 Q HA 0.712 5.051 4.340 -0.002 0.000 0.274 340 Q C -1.599 174.492 176.000 0.152 0.000 1.074 340 Q CA -0.588 55.269 55.803 0.090 0.000 0.810 340 Q CB 3.355 32.148 28.738 0.091 0.000 1.342 340 Q HN 0.772 nan 8.270 nan 0.000 0.427 341 I N 2.890 123.539 120.570 0.132 0.000 2.436 341 I HA 0.620 4.789 4.170 -0.002 0.000 0.289 341 I C -1.115 174.994 176.117 -0.013 0.000 1.010 341 I CA -0.967 60.297 61.300 -0.060 0.000 1.098 341 I CB 0.921 38.916 38.000 -0.008 0.000 1.266 341 I HN 0.672 nan 8.210 nan 0.000 0.434 342 Y N 2.705 122.924 120.300 -0.134 0.000 2.705 342 Y HA 0.515 5.064 4.550 -0.002 0.000 0.332 342 Y C -0.258 175.535 175.900 -0.179 0.000 1.221 342 Y CA -0.859 57.161 58.100 -0.132 0.000 1.059 342 Y CB 1.181 39.603 38.460 -0.063 0.000 1.298 342 Y HN 0.415 nan 8.280 nan 0.000 0.459 343 Q N -0.500 119.347 119.800 0.078 0.000 2.477 343 Q HA 0.223 4.562 4.340 -0.002 0.000 0.252 343 Q C -0.655 175.401 176.000 0.094 0.000 0.869 343 Q CA 0.121 55.918 55.803 -0.011 0.000 0.969 343 Q CB 0.918 29.586 28.738 -0.116 0.000 1.144 343 Q HN 0.526 nan 8.270 nan 0.000 0.577 344 E N 1.839 122.083 120.200 0.074 0.000 2.133 344 E HA 0.311 4.660 4.350 -0.002 0.000 0.274 344 E C -2.543 173.941 176.600 -0.194 0.000 0.930 344 E CA -2.410 53.967 56.400 -0.038 0.000 0.770 344 E CB 1.279 30.930 29.700 -0.083 0.000 1.104 344 E HN -0.024 nan 8.360 nan 0.000 0.403 345 P HA -0.144 nan 4.420 nan 0.000 0.263 345 P C 0.424 177.081 177.300 -1.070 0.000 1.168 345 P CA 0.629 63.199 63.100 -0.884 0.000 0.759 345 P CB -0.162 31.148 31.700 -0.649 0.000 0.782 346 F N 0.276 119.849 119.950 -0.628 0.000 2.989 346 F HA -0.339 4.187 4.527 -0.002 0.000 0.339 346 F C 0.130 175.758 175.800 -0.286 0.000 0.689 346 F CA 0.659 58.461 58.000 -0.330 0.000 0.936 346 F CB -1.906 36.995 39.000 -0.166 0.000 1.438 346 F HN 0.155 nan 8.300 nan 0.000 0.320 347 K N 2.861 123.242 120.400 -0.031 0.000 2.083 347 K HA 0.191 4.510 4.320 -0.002 0.000 0.246 347 K C -0.342 176.260 176.600 0.004 0.000 1.160 347 K CA 0.019 56.291 56.287 -0.025 0.000 1.060 347 K CB -0.304 32.169 32.500 -0.044 0.000 1.417 347 K HN 0.249 nan 8.250 nan 0.000 0.329 348 N N 2.934 121.629 118.700 -0.007 0.000 2.420 348 N HA -0.015 4.724 4.740 -0.002 0.000 0.262 348 N C 0.659 176.210 175.510 0.068 0.000 1.144 348 N CA -0.180 52.920 53.050 0.083 0.000 0.952 348 N CB 0.920 39.465 38.487 0.097 0.000 1.081 348 N HN 0.163 nan 8.380 nan 0.000 0.480 349 L N 2.108 123.396 121.223 0.108 0.000 2.109 349 L HA 0.071 4.410 4.340 -0.002 0.000 0.207 349 L C 0.780 177.816 176.870 0.277 0.000 1.086 349 L CA 1.548 56.492 54.840 0.173 0.000 0.760 349 L CB -0.640 41.471 42.059 0.088 0.000 0.910 349 L HN 0.605 nan 8.230 nan 0.000 0.437 350 K N -1.251 119.296 120.400 0.244 0.000 2.570 350 K HA 0.337 4.656 4.320 -0.002 0.000 0.256 350 K C -0.874 175.799 176.600 0.121 0.000 0.939 350 K CA -0.267 56.154 56.287 0.225 0.000 0.833 350 K CB 1.292 33.999 32.500 0.346 0.000 1.318 350 K HN 0.001 nan 8.250 nan 0.000 0.433 351 T N -0.037 114.534 114.554 0.028 0.000 2.950 351 T HA 0.952 5.301 4.350 -0.002 0.000 0.288 351 T C 0.224 174.707 174.700 -0.361 0.000 1.035 351 T CA -0.277 61.737 62.100 -0.143 0.000 1.028 351 T CB 1.864 70.734 68.868 0.003 0.000 1.109 351 T HN 0.763 nan 8.240 nan 0.000 0.514 352 G N 0.403 108.741 108.800 -0.768 0.000 2.489 352 G HA2 0.636 4.595 3.960 -0.002 0.000 0.305 352 G HA3 0.636 4.595 3.960 -0.002 0.000 0.305 352 G C -1.907 172.643 174.900 -0.584 0.000 1.311 352 G CA -0.877 43.767 45.100 -0.760 0.000 0.813 352 G HN 1.041 nan 8.290 nan 0.000 0.480 353 K N -1.976 118.373 120.400 -0.086 0.000 2.499 353 K HA 0.789 5.108 4.320 -0.002 0.000 0.277 353 K C -2.117 174.754 176.600 0.452 0.000 1.025 353 K CA -1.158 55.257 56.287 0.213 0.000 0.900 353 K CB 2.554 35.136 32.500 0.135 0.000 1.494 353 K HN 0.816 nan 8.250 nan 0.000 0.442 354 Y N 0.236 120.719 120.300 0.305 0.000 2.401 354 Y HA 0.617 5.166 4.550 -0.002 0.000 0.330 354 Y C -1.780 174.288 175.900 0.281 0.000 1.071 354 Y CA -0.390 57.860 58.100 0.251 0.000 1.049 354 Y CB 2.054 40.627 38.460 0.188 0.000 1.239 354 Y HN 1.004 nan 8.280 nan 0.000 0.437 355 A N 5.970 128.570 122.820 -0.366 0.000 2.346 355 A HA 0.795 5.114 4.320 -0.002 0.000 0.313 355 A C -0.615 176.672 177.584 -0.495 0.000 1.140 355 A CA -0.968 50.928 52.037 -0.234 0.000 0.826 355 A CB 1.181 20.120 19.000 -0.101 0.000 1.332 355 A HN 0.970 nan 8.150 nan 0.000 0.457 362 T N 2.338 116.634 114.554 -0.430 0.000 3.486 362 T HA 0.325 4.674 4.350 -0.002 0.000 0.375 362 T C -1.522 173.060 174.700 -0.197 0.000 1.459 362 T CA -0.391 61.420 62.100 -0.481 0.000 1.151 362 T CB 0.605 69.308 68.868 -0.274 0.000 1.336 362 T HN 1.009 nan 8.240 nan 0.000 0.477 363 N N 2.703 121.283 118.700 -0.199 0.000 2.525 363 N HA 0.562 5.301 4.740 -0.002 0.000 0.288 363 N C 0.412 175.903 175.510 -0.032 0.000 1.242 363 N CA -0.718 52.278 53.050 -0.090 0.000 0.905 363 N CB 0.816 39.240 38.487 -0.105 0.000 1.258 363 N HN 0.261 nan 8.380 nan 0.000 0.551 364 D N -0.455 119.985 120.400 0.067 0.000 2.097 364 D HA -0.096 4.543 4.640 -0.002 0.000 0.195 364 D C 1.766 178.112 176.300 0.077 0.000 0.989 364 D CA 1.004 55.151 54.000 0.246 0.000 0.827 364 D CB -0.303 40.671 40.800 0.290 0.000 0.966 364 D HN 0.332 nan 8.370 nan 0.000 0.456 365 V N 0.886 120.796 119.914 -0.006 0.000 2.295 365 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 365 V C 2.423 178.395 176.094 -0.204 0.000 1.049 365 V CA 1.707 64.007 62.300 0.000 0.000 1.024 365 V CB -0.453 31.411 31.823 0.069 0.000 0.648 365 V HN 0.177 nan 8.190 nan 0.000 0.447 366 K N -0.069 119.992 120.400 -0.565 0.000 2.009 366 K HA -0.289 4.030 4.320 -0.002 0.000 0.210 366 K C 2.263 178.619 176.600 -0.406 0.000 1.049 366 K CA 2.102 57.873 56.287 -0.861 0.000 0.929 366 K CB -0.222 31.633 32.500 -1.075 0.000 0.714 366 K HN 0.482 nan 8.250 nan 0.000 0.440 367 Q N 0.145 119.766 119.800 -0.298 0.000 2.096 367 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 367 Q C 2.122 177.705 176.000 -0.695 0.000 0.982 367 Q CA 1.583 57.211 55.803 -0.293 0.000 0.850 367 Q CB -0.138 28.579 28.738 -0.036 0.000 0.901 367 Q HN 0.277 nan 8.270 nan 0.000 0.422 368 L N 0.360 121.150 121.223 -0.722 0.000 2.017 368 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 368 L C 2.490 179.194 176.870 -0.276 0.000 1.073 368 L CA 2.452 56.891 54.840 -0.670 0.000 0.745 368 L CB -1.029 40.809 42.059 -0.367 0.000 0.894 368 L HN 0.387 nan 8.230 nan 0.000 0.432 369 T N -3.680 110.867 114.554 -0.011 0.000 2.867 369 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 369 T C 1.685 176.303 174.700 -0.136 0.000 1.057 369 T CA 1.482 63.680 62.100 0.164 0.000 1.136 369 T CB -0.486 68.534 68.868 0.253 0.000 0.874 369 T HN 0.514 nan 8.240 nan 0.000 0.466 370 E N 1.189 121.205 120.200 -0.306 0.000 2.072 370 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 370 E C 2.670 178.838 176.600 -0.720 0.000 0.985 370 E CA 0.939 57.086 56.400 -0.422 0.000 0.801 370 E CB -0.333 29.194 29.700 -0.289 0.000 0.750 370 E HN 0.700 nan 8.360 nan 0.000 0.452 371 A N 1.020 123.232 122.820 -1.013 0.000 1.858 371 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 371 A C 2.522 179.793 177.584 -0.523 0.000 1.190 371 A CA 1.216 52.673 52.037 -0.967 0.000 0.617 371 A CB -0.857 17.646 19.000 -0.828 0.000 0.827 371 A HN 0.110 nan 8.150 nan 0.000 0.443 372 V N -0.001 119.645 119.914 -0.447 0.000 2.250 372 V HA -0.414 3.705 4.120 -0.002 0.000 0.250 372 V C 2.724 178.684 176.094 -0.223 0.000 1.060 372 V CA 2.610 64.612 62.300 -0.496 0.000 1.030 372 V CB -1.025 30.537 31.823 -0.434 0.000 0.643 372 V HN 0.671 nan 8.190 nan 0.000 0.445 373 Q N -0.542 119.143 119.800 -0.192 0.000 2.020 373 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 373 Q C 2.459 178.490 176.000 0.051 0.000 0.982 373 Q CA 2.050 57.826 55.803 -0.045 0.000 0.838 373 Q CB -0.294 28.240 28.738 -0.341 0.000 0.899 373 Q HN 0.590 nan 8.270 nan 0.000 0.423 374 K N 0.793 121.136 120.400 -0.094 0.000 2.020 374 K HA -0.209 4.110 4.320 -0.002 0.000 0.212 374 K C 1.951 178.500 176.600 -0.085 0.000 1.050 374 K CA 1.557 57.822 56.287 -0.037 0.000 0.929 374 K CB -0.202 32.255 32.500 -0.071 0.000 0.714 374 K HN 0.169 nan 8.250 nan 0.000 0.443 375 I N 0.886 121.338 120.570 -0.197 0.000 2.226 375 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 375 I C 2.247 178.345 176.117 -0.031 0.000 1.100 375 I CA 1.561 62.721 61.300 -0.232 0.000 1.374 375 I CB -0.439 37.389 38.000 -0.285 0.000 1.057 375 I HN 0.265 nan 8.210 nan 0.000 0.413 376 T N -0.615 113.995 114.554 0.092 0.000 2.674 376 T HA -0.235 4.114 4.350 -0.002 0.000 0.265 376 T C 2.037 176.639 174.700 -0.162 0.000 1.039 376 T CA 2.159 64.229 62.100 -0.050 0.000 1.150 376 T CB -0.626 68.107 68.868 -0.226 0.000 0.864 376 T HN 0.504 nan 8.240 nan 0.000 0.427 377 T N 1.436 116.014 114.554 0.040 0.000 2.833 377 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 377 T C 1.791 176.554 174.700 0.106 0.000 1.054 377 T CA 1.453 63.666 62.100 0.188 0.000 1.135 377 T CB -0.383 68.785 68.868 0.500 0.000 0.869 377 T HN 0.490 nan 8.240 nan 0.000 0.466 378 E N 0.428 120.621 120.200 -0.011 0.000 2.077 378 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 378 E C 2.440 178.967 176.600 -0.122 0.000 0.989 378 E CA 1.287 57.588 56.400 -0.166 0.000 0.800 378 E CB -0.297 29.116 29.700 -0.479 0.000 0.746 378 E HN 0.543 nan 8.360 nan 0.000 0.452 379 S N 0.490 116.148 115.700 -0.070 0.000 2.368 379 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 379 S C 1.998 176.525 174.600 -0.121 0.000 1.029 379 S CA 0.684 58.917 58.200 0.055 0.000 0.988 379 S CB -0.139 63.104 63.200 0.073 0.000 0.838 379 S HN 0.156 nan 8.310 nan 0.000 0.462 380 I N 0.897 121.299 120.570 -0.280 0.000 2.179 380 I HA -0.143 4.026 4.170 -0.002 0.000 0.242 380 I C 2.283 178.180 176.117 -0.367 0.000 1.088 380 I CA 0.976 61.993 61.300 -0.470 0.000 1.357 380 I CB -0.418 37.204 38.000 -0.630 0.000 1.051 380 I HN 0.179 nan 8.210 nan 0.000 0.409 381 V N 1.077 120.859 119.914 -0.221 0.000 2.295 381 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 381 V C 2.213 178.231 176.094 -0.126 0.000 1.049 381 V CA 2.033 64.270 62.300 -0.105 0.000 1.024 381 V CB -0.357 31.546 31.823 0.132 0.000 0.648 381 V HN 0.342 nan 8.190 nan 0.000 0.447 382 I N -2.179 118.202 120.570 -0.314 0.000 2.480 382 I HA -0.118 4.051 4.170 -0.002 0.000 0.251 382 I C 2.034 177.672 176.117 -0.798 0.000 1.124 382 I CA 1.277 62.176 61.300 -0.668 0.000 1.444 382 I CB -0.155 37.048 38.000 -1.327 0.000 1.098 382 I HN 0.378 nan 8.210 nan 0.000 0.428 383 W N -0.269 120.731 121.300 -0.500 0.000 2.835 383 W HA 0.371 5.030 4.660 -0.002 0.000 0.278 383 W C 1.441 177.323 176.519 -1.063 0.000 1.075 383 W CA 0.691 57.542 57.345 -0.822 0.000 1.439 383 W CB 0.035 28.968 29.460 -0.879 0.000 0.927 383 W HN 0.241 nan 8.180 nan 0.000 0.604 384 G N 2.318 110.582 108.800 -0.895 0.000 2.132 384 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.234 384 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.234 384 G C 0.088 174.878 174.900 -0.184 0.000 0.989 384 G CA 0.694 45.425 45.100 -0.615 0.000 0.676 384 G HN 0.311 nan 8.290 nan 0.000 0.522 385 K N -1.080 119.184 120.400 -0.227 0.000 2.555 385 K HA 0.709 5.028 4.320 -0.002 0.000 0.279 385 K C -0.209 176.265 176.600 -0.210 0.000 0.986 385 K CA -0.340 55.873 56.287 -0.123 0.000 0.880 385 K CB 0.998 33.544 32.500 0.077 0.000 1.474 385 K HN 0.518 nan 8.250 nan 0.000 0.433 386 T N -0.410 114.042 114.554 -0.171 0.000 2.889 386 T HA 0.459 4.808 4.350 -0.002 0.000 0.291 386 T C -2.290 172.319 174.700 -0.152 0.000 0.995 386 T CA -1.419 60.567 62.100 -0.191 0.000 1.092 386 T CB 0.745 69.529 68.868 -0.141 0.000 0.954 386 T HN 0.404 nan 8.240 nan 0.000 0.506 387 P HA 0.398 nan 4.420 nan 0.000 0.279 387 P C -0.886 176.199 177.300 -0.358 0.000 1.252 387 P CA -0.893 61.969 63.100 -0.397 0.000 0.811 387 P CB 0.518 31.810 31.700 -0.680 0.000 1.035 388 K N 1.560 121.762 120.400 -0.330 0.000 2.285 388 K HA 0.329 4.648 4.320 -0.002 0.000 0.286 388 K C -1.234 175.188 176.600 -0.297 0.000 1.072 388 K CA 0.012 56.176 56.287 -0.204 0.000 0.913 388 K CB -0.592 31.816 32.500 -0.153 0.000 1.067 388 K HN 0.175 nan 8.250 nan 0.000 0.479 389 F N 3.363 123.248 119.950 -0.109 0.000 2.394 389 F HA 0.323 4.849 4.527 -0.001 0.000 0.340 389 F C 0.519 176.213 175.800 -0.176 0.000 1.105 389 F CA -0.271 57.650 58.000 -0.132 0.000 1.124 389 F CB 1.390 40.329 39.000 -0.103 0.000 1.145 389 F HN 0.310 nan 8.300 nan 0.000 0.505 390 K N 4.961 125.366 120.400 0.008 0.000 2.334 390 K HA 0.456 4.775 4.320 -0.002 0.000 0.265 390 K C -1.145 175.421 176.600 -0.058 0.000 1.039 390 K CA -0.304 55.956 56.287 -0.045 0.000 0.920 390 K CB 0.956 33.456 32.500 0.000 0.000 1.160 390 K HN 0.497 nan 8.250 nan 0.000 0.451 391 L N 5.441 126.538 121.223 -0.209 0.000 2.272 391 L HA 0.325 4.664 4.340 -0.002 0.000 0.289 391 L C -1.821 175.016 176.870 -0.055 0.000 1.032 391 L CA -2.117 52.572 54.840 -0.252 0.000 0.810 391 L CB 1.208 42.859 42.059 -0.681 0.000 1.205 391 L HN 0.376 nan 8.230 nan 0.000 0.422 392 P HA 0.168 nan 4.420 nan 0.000 0.231 392 P C -0.475 176.899 177.300 0.124 0.000 1.756 392 P CA 0.563 63.722 63.100 0.098 0.000 0.990 392 P CB 0.351 32.136 31.700 0.140 0.000 1.973 393 I N -0.988 119.663 120.570 0.135 0.000 3.066 393 I HA 0.227 4.396 4.170 -0.002 0.000 0.307 393 I C -0.941 175.256 176.117 0.133 0.000 1.366 393 I CA -1.228 60.163 61.300 0.152 0.000 0.972 393 I CB 3.055 41.153 38.000 0.163 0.000 1.307 393 I HN -0.153 nan 8.210 nan 0.000 0.470 394 Q N 4.351 124.189 119.800 0.063 0.000 2.296 394 Q HA 0.104 4.443 4.340 -0.002 0.000 0.262 394 Q C 0.792 176.614 176.000 -0.296 0.000 0.981 394 Q CA 0.097 55.869 55.803 -0.052 0.000 0.905 394 Q CB 1.397 30.141 28.738 0.010 0.000 1.186 394 Q HN 0.588 nan 8.270 nan 0.000 0.399 395 K N 3.182 123.168 120.400 -0.691 0.000 2.097 395 K HA -0.308 4.011 4.320 -0.002 0.000 0.214 395 K C 0.962 177.244 176.600 -0.531 0.000 1.052 395 K CA 2.445 57.938 56.287 -1.322 0.000 0.932 395 K CB 0.265 32.310 32.500 -0.759 0.000 0.716 395 K HN 0.593 nan 8.250 nan 0.000 0.455 396 E N -0.465 119.613 120.200 -0.203 0.000 2.046 396 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 396 E C 2.019 178.616 176.600 -0.006 0.000 0.982 396 E CA 1.723 58.096 56.400 -0.044 0.000 0.800 396 E CB -0.388 29.329 29.700 0.027 0.000 0.756 396 E HN 0.312 nan 8.360 nan 0.000 0.449 397 T N 0.836 115.431 114.554 0.067 0.000 2.635 397 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 397 T C 1.335 176.205 174.700 0.283 0.000 1.040 397 T CA 1.378 63.618 62.100 0.232 0.000 1.156 397 T CB -0.499 68.518 68.868 0.248 0.000 0.863 397 T HN 0.401 nan 8.240 nan 0.000 0.430 398 W N 1.910 123.204 121.300 -0.011 0.000 2.333 398 W HA -0.169 4.491 4.660 -0.001 0.000 0.316 398 W C 1.983 178.494 176.519 -0.014 0.000 1.215 398 W CA 1.537 58.870 57.345 -0.020 0.000 1.278 398 W CB -0.235 29.174 29.460 -0.086 0.000 1.154 398 W HN 0.398 nan 8.180 nan 0.000 0.486 399 E N -0.711 119.432 120.200 -0.095 0.000 2.153 399 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 399 E C 2.202 178.568 176.600 -0.390 0.000 0.988 399 E CA 2.251 58.456 56.400 -0.324 0.000 0.811 399 E CB -0.309 28.983 29.700 -0.681 0.000 0.746 399 E HN 0.268 nan 8.360 nan 0.000 0.466 400 T N -2.668 111.670 114.554 -0.360 0.000 3.043 400 T HA -0.091 4.258 4.350 -0.002 0.000 0.263 400 T C 1.300 175.564 174.700 -0.726 0.000 1.094 400 T CA 0.459 62.224 62.100 -0.559 0.000 1.127 400 T CB -0.161 68.309 68.868 -0.664 0.000 0.905 400 T HN 0.303 nan 8.240 nan 0.000 0.490 401 W N 0.040 121.209 121.300 -0.218 0.000 2.901 401 W HA 0.354 5.013 4.660 -0.002 0.000 0.281 401 W C 2.134 178.442 176.519 -0.352 0.000 1.167 401 W CA -0.982 56.236 57.345 -0.212 0.000 1.506 401 W CB 0.014 29.462 29.460 -0.020 0.000 0.985 401 W HN 0.260 nan 8.180 nan 0.000 0.590 402 W N 1.900 122.869 121.300 -0.552 0.000 2.331 402 W HA -0.233 4.426 4.660 -0.001 0.000 0.291 402 W C 1.524 177.798 176.519 -0.409 0.000 1.214 402 W CA 2.297 59.122 57.345 -0.868 0.000 1.228 402 W CB -1.821 26.506 29.460 -1.888 0.000 1.135 402 W HN -0.075 nan 8.180 nan 0.000 0.537 403 T N -0.987 112.793 114.554 -1.290 0.000 2.867 403 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 403 T C 1.512 175.939 174.700 -0.456 0.000 1.057 403 T CA 1.408 62.850 62.100 -1.098 0.000 1.136 403 T CB -0.650 67.525 68.868 -1.155 0.000 0.874 403 T HN 0.087 nan 8.240 nan 0.000 0.466 404 E N 0.726 120.664 120.200 -0.436 0.000 2.331 404 E HA -0.110 4.239 4.350 -0.002 0.000 0.199 404 E C 0.798 176.988 176.600 -0.683 0.000 1.008 404 E CA 1.142 57.216 56.400 -0.543 0.000 0.843 404 E CB -0.151 29.137 29.700 -0.686 0.000 0.761 404 E HN 0.817 nan 8.360 nan 0.000 0.507 405 Y N -2.832 117.460 120.300 -0.013 0.000 2.448 405 Y HA 0.138 4.687 4.550 -0.001 0.000 0.257 405 Y C 0.785 176.687 175.900 0.002 0.000 1.089 405 Y CA -0.997 57.099 58.100 -0.008 0.000 1.245 405 Y CB -0.031 38.422 38.460 -0.011 0.000 1.282 405 Y HN 0.017 nan 8.280 nan 0.000 0.529 406 W N 3.879 125.147 121.300 -0.053 0.000 2.223 406 W HA 0.071 4.730 4.660 -0.002 0.000 0.334 406 W C 0.214 176.670 176.519 -0.104 0.000 1.334 406 W CA 1.085 58.401 57.345 -0.048 0.000 1.246 406 W CB 0.905 30.338 29.460 -0.046 0.000 1.184 406 W HN 0.311 nan 8.180 nan 0.000 0.563 407 Q N 3.129 122.637 119.800 -0.488 0.000 2.210 407 Q HA 0.178 4.517 4.340 -0.002 0.000 0.252 407 Q C 0.548 176.262 176.000 -0.477 0.000 0.811 407 Q CA -0.185 55.398 55.803 -0.368 0.000 0.953 407 Q CB 1.088 29.607 28.738 -0.365 0.000 1.136 407 Q HN 0.417 nan 8.270 nan 0.000 0.491 408 A N 0.971 123.259 122.820 -0.887 0.000 2.313 408 A HA 0.235 4.554 4.320 -0.002 0.000 0.261 408 A C 1.181 178.537 177.584 -0.380 0.000 1.090 408 A CA 0.334 51.811 52.037 -0.935 0.000 0.807 408 A CB 0.339 18.164 19.000 -1.958 0.000 1.055 408 A HN 0.274 nan 8.150 nan 0.000 0.492 409 T N -1.908 112.364 114.554 -0.469 0.000 3.057 409 T HA 0.103 4.452 4.350 -0.002 0.000 0.254 409 T C 0.568 175.333 174.700 0.108 0.000 1.094 409 T CA 0.174 62.223 62.100 -0.085 0.000 1.088 409 T CB -0.272 68.583 68.868 -0.021 0.000 0.934 409 T HN 0.691 nan 8.240 nan 0.000 0.497 410 W N 0.852 122.373 121.300 0.369 0.000 2.390 410 W HA 0.757 5.416 4.660 -0.001 0.000 0.362 410 W C -0.997 175.798 176.519 0.459 0.000 1.206 410 W CA -1.701 55.857 57.345 0.354 0.000 1.355 410 W CB 0.516 30.193 29.460 0.363 0.000 1.278 410 W HN -0.089 nan 8.180 nan 0.000 0.653 411 I N 2.574 123.557 120.570 0.689 0.000 2.512 411 I HA 0.216 4.385 4.170 -0.002 0.000 0.287 411 I C -2.098 174.130 176.117 0.184 0.000 1.069 411 I CA -2.219 59.304 61.300 0.373 0.000 1.056 411 I CB 2.187 40.101 38.000 -0.143 0.000 1.229 411 I HN 0.001 nan 8.210 nan 0.000 0.429 412 P HA 0.270 nan 4.420 nan 0.000 0.277 412 P C -0.722 176.460 177.300 -0.197 0.000 1.271 412 P CA -0.421 62.746 63.100 0.112 0.000 0.795 412 P CB 0.941 32.873 31.700 0.385 0.000 1.101 413 E N -0.123 120.012 120.200 -0.109 0.000 2.331 413 E HA 0.394 4.743 4.350 -0.002 0.000 0.272 413 E C -1.112 175.441 176.600 -0.079 0.000 1.036 413 E CA 0.069 56.326 56.400 -0.237 0.000 0.864 413 E CB 0.263 29.895 29.700 -0.113 0.000 1.035 413 E HN 0.366 nan 8.360 nan 0.000 0.408 414 W N 1.695 122.917 121.300 -0.129 0.000 3.129 414 W HA 0.550 5.209 4.660 -0.002 0.000 0.333 414 W C -0.768 175.472 176.519 -0.465 0.000 1.141 414 W CA -0.861 56.299 57.345 -0.309 0.000 1.224 414 W CB 0.183 29.339 29.460 -0.506 0.000 1.393 414 W HN 0.334 nan 8.180 nan 0.000 0.499 415 E N 1.114 121.179 120.200 -0.225 0.000 2.254 415 E HA 0.683 5.032 4.350 -0.002 0.000 0.258 415 E C -1.428 174.739 176.600 -0.723 0.000 1.033 415 E CA -1.209 55.016 56.400 -0.292 0.000 0.893 415 E CB 1.679 31.326 29.700 -0.089 0.000 1.204 415 E HN 0.319 nan 8.360 nan 0.000 0.425 416 F N 0.828 120.791 119.950 0.021 0.000 2.507 416 F HA 0.341 4.867 4.527 -0.001 0.000 0.328 416 F C -0.195 175.611 175.800 0.009 0.000 1.136 416 F CA -0.882 57.103 58.000 -0.025 0.000 0.930 416 F CB 1.485 40.472 39.000 -0.021 0.000 1.166 416 F HN 0.132 nan 8.300 nan 0.000 0.436 417 V N -0.211 119.786 119.914 0.138 0.000 3.126 417 V HA 0.674 4.793 4.120 -0.002 0.000 0.314 417 V C -0.965 175.185 176.094 0.095 0.000 1.138 417 V CA -0.970 61.390 62.300 0.101 0.000 1.034 417 V CB 2.257 34.121 31.823 0.070 0.000 1.075 417 V HN 0.600 nan 8.190 nan 0.000 0.442 418 N N 1.217 119.962 118.700 0.076 0.000 2.425 418 N HA 0.379 5.118 4.740 -0.002 0.000 0.268 418 N C -0.233 175.307 175.510 0.049 0.000 0.991 418 N CA -0.240 52.845 53.050 0.059 0.000 0.931 418 N CB 1.458 39.973 38.487 0.048 0.000 1.130 418 N HN 0.876 nan 8.380 nan 0.000 0.493 419 T N 3.701 118.281 114.554 0.044 0.000 2.829 419 T HA 0.123 4.472 4.350 -0.002 0.000 0.293 419 T C -2.045 172.651 174.700 -0.006 0.000 0.970 419 T CA -0.440 61.679 62.100 0.031 0.000 1.168 419 T CB 0.038 68.923 68.868 0.027 0.000 0.911 419 T HN 0.244 nan 8.240 nan 0.000 0.535 420 P HA 0.128 nan 4.420 nan 0.000 0.268 420 P C -1.573 175.636 177.300 -0.152 0.000 1.204 420 P CA -1.418 61.641 63.100 -0.069 0.000 0.768 420 P CB 0.238 31.902 31.700 -0.059 0.000 0.842 421 P HA -0.137 nan 4.420 nan 0.000 0.219 421 P C 1.112 178.192 177.300 -0.367 0.000 1.146 421 P CA 1.432 64.407 63.100 -0.209 0.000 0.808 421 P CB 0.163 31.763 31.700 -0.166 0.000 0.779 422 L N -1.178 119.704 121.223 -0.568 0.000 2.102 422 L HA -0.050 4.289 4.340 -0.002 0.000 0.202 422 L C 2.736 178.768 176.870 -1.397 0.000 1.076 422 L CA 0.672 54.829 54.840 -1.139 0.000 0.761 422 L CB -1.217 39.941 42.059 -1.502 0.000 0.921 422 L HN -0.233 nan 8.230 nan 0.000 0.444 423 V N 0.833 120.186 119.914 -0.934 0.000 2.277 423 V HA -0.422 3.697 4.120 -0.002 0.000 0.253 423 V C 2.673 178.641 176.094 -0.209 0.000 1.067 423 V CA 2.325 64.361 62.300 -0.440 0.000 1.047 423 V CB -0.735 31.064 31.823 -0.042 0.000 0.649 423 V HN 0.498 nan 8.190 nan 0.000 0.447 424 K N 0.385 120.674 120.400 -0.185 0.000 2.020 424 K HA -0.254 4.065 4.320 -0.002 0.000 0.212 424 K C 2.159 178.702 176.600 -0.094 0.000 1.050 424 K CA 2.539 58.781 56.287 -0.074 0.000 0.929 424 K CB -0.326 32.109 32.500 -0.108 0.000 0.714 424 K HN 0.596 nan 8.250 nan 0.000 0.443 425 L N -1.875 119.194 121.223 -0.257 0.000 2.240 425 L HA 0.036 4.375 4.340 -0.002 0.000 0.211 425 L C 1.958 178.778 176.870 -0.084 0.000 1.106 425 L CA 0.735 55.467 54.840 -0.180 0.000 0.793 425 L CB -0.779 41.150 42.059 -0.216 0.000 0.927 425 L HN 0.131 nan 8.230 nan 0.000 0.446 426 W N -0.143 120.971 121.300 -0.310 0.000 2.465 426 W HA -0.007 4.652 4.660 -0.001 0.000 0.268 426 W C 0.832 177.088 176.519 -0.438 0.000 1.242 426 W CA 0.252 57.295 57.345 -0.503 0.000 1.248 426 W CB -0.878 27.889 29.460 -1.156 0.000 1.118 426 W HN 0.224 nan 8.180 nan 0.000 0.587 427 Y N 1.163 121.521 120.300 0.097 0.000 2.897 427 Y HA 0.246 4.795 4.550 -0.002 0.000 0.372 427 Y C 1.069 177.020 175.900 0.085 0.000 1.034 427 Y CA -0.391 57.787 58.100 0.130 0.000 1.627 427 Y CB -1.033 37.502 38.460 0.126 0.000 1.474 427 Y HN 0.021 nan 8.280 nan 0.000 0.517 428 Q N 0.000 119.900 119.800 0.167 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.865 55.803 0.103 0.000 1.022 428 Q CB 0.000 28.799 28.738 0.102 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481