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 3i4e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSRQQQAQEL QKQWETDPRW KGIKRAFTAE DVVRLRGSIQ QEHTLAKRGA DATA SEQUENCE EKLWTLINNE PFVNALGALT GNQAMQQVKA GLKAIYLSGW QVAGDANVAG DATA SEQUENCE EMYPDQSLYP ANSVPLVVKR INNTLTRADQ IQWSEGKNPG DEGYVDFFAP DATA SEQUENCE IVADAEAGFG GVLNAFELMK AMIEAGASGV HFEDQLASVK KCGHMGGKVL DATA SEQUENCE VPTREAVAKL TAARLAADVM GTPTVLVART DAEAADLITS DIDDNDKPYL DATA SEQUENCE TGERTVEGFF RTKPGLEQAI SRGLAYAPYA DLIWCETGKP DLEYAKKFAE DATA SEQUENCE AIHKQFPGKL LSYNCSPSFN WKKNLDDATI AKFQKELGAM GYKFQFITLA DATA SEQUENCE GFHALNYSMF NLAHGYARTQ MSAFVELQQA EFAAADKGFT AVKHQREVGT DATA SEQUENCE GYFDAVTQTV ER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N 2.403 118.094 115.700 -0.015 0.000 2.645 2 S HA 0.544 5.103 4.470 0.148 0.000 0.266 2 S C 1.021 175.611 174.600 -0.017 0.000 1.258 2 S CA -0.610 57.582 58.200 -0.013 0.000 0.990 2 S CB 1.804 64.996 63.200 -0.012 0.000 0.967 2 S HN 0.788 nan 8.310 nan 0.000 0.556 3 R N 0.549 121.040 120.500 -0.014 0.000 2.083 3 R HA -0.148 4.280 4.340 0.148 0.000 0.237 3 R C 3.050 179.336 176.300 -0.023 0.000 1.137 3 R CA 1.984 58.075 56.100 -0.016 0.000 0.951 3 R CB -1.367 28.927 30.300 -0.009 0.000 0.851 3 R HN 0.906 nan 8.270 nan 0.000 0.434 4 Q N 1.192 120.980 119.800 -0.021 0.000 2.124 4 Q HA -0.208 4.221 4.340 0.148 0.000 0.202 4 Q C 1.884 177.862 176.000 -0.036 0.000 0.977 4 Q CA 1.777 57.565 55.803 -0.025 0.000 0.850 4 Q CB -0.591 28.136 28.738 -0.018 0.000 0.901 4 Q HN 0.594 nan 8.270 nan 0.000 0.429 5 Q N -0.456 119.325 119.800 -0.032 0.000 2.079 5 Q HA -0.164 4.264 4.340 0.148 0.000 0.200 5 Q C 2.473 178.441 176.000 -0.052 0.000 0.974 5 Q CA 1.498 57.279 55.803 -0.037 0.000 0.840 5 Q CB 0.014 28.735 28.738 -0.028 0.000 0.898 5 Q HN 0.798 nan 8.270 nan 0.000 0.430 6 Q N 0.155 119.926 119.800 -0.050 0.000 2.061 6 Q HA -0.172 4.257 4.340 0.148 0.000 0.204 6 Q C 2.141 178.081 176.000 -0.101 0.000 0.984 6 Q CA 1.422 57.188 55.803 -0.063 0.000 0.846 6 Q CB -0.258 28.453 28.738 -0.045 0.000 0.902 6 Q HN 0.381 nan 8.270 nan 0.000 0.421 7 A N 0.802 123.565 122.820 -0.094 0.000 2.019 7 A HA -0.260 4.149 4.320 0.148 0.000 0.219 7 A C 2.229 179.714 177.584 -0.165 0.000 1.164 7 A CA 1.974 53.931 52.037 -0.133 0.000 0.644 7 A CB -1.031 17.920 19.000 -0.081 0.000 0.805 7 A HN 0.482 nan 8.150 nan 0.000 0.449 8 Q N -1.500 118.231 119.800 -0.115 0.000 2.016 8 Q HA -0.105 4.323 4.340 0.148 0.000 0.200 8 Q C 2.129 178.050 176.000 -0.133 0.000 0.978 8 Q CA 2.791 58.531 55.803 -0.106 0.000 0.833 8 Q CB -1.560 27.139 28.738 -0.066 0.000 0.895 8 Q HN 0.988 nan 8.270 nan 0.000 0.427 9 E N 0.283 120.409 120.200 -0.123 0.000 2.110 9 E HA -0.014 4.425 4.350 0.148 0.000 0.193 9 E C 2.055 178.536 176.600 -0.200 0.000 0.988 9 E CA 1.545 57.873 56.400 -0.120 0.000 0.804 9 E CB -0.640 29.009 29.700 -0.085 0.000 0.745 9 E HN 0.592 nan 8.360 nan 0.000 0.458 10 L N 0.079 121.121 121.223 -0.302 0.000 2.005 10 L HA -0.075 4.354 4.340 0.148 0.000 0.207 10 L C 2.708 179.035 176.870 -0.905 0.000 1.072 10 L CA 2.633 57.138 54.840 -0.560 0.000 0.744 10 L CB -0.411 41.304 42.059 -0.573 0.000 0.895 10 L HN 0.409 nan 8.230 nan 0.000 0.433 11 Q N 0.221 119.593 119.800 -0.713 0.000 2.077 11 Q HA -0.238 4.191 4.340 0.148 0.000 0.206 11 Q C 2.303 178.160 176.000 -0.239 0.000 0.989 11 Q CA 3.140 58.630 55.803 -0.522 0.000 0.853 11 Q CB -0.403 28.186 28.738 -0.248 0.000 0.907 11 Q HN 0.480 nan 8.270 nan 0.000 0.418 12 K N 0.444 120.741 120.400 -0.170 0.000 2.057 12 K HA -0.221 4.188 4.320 0.148 0.000 0.207 12 K C 1.960 178.554 176.600 -0.009 0.000 1.049 12 K CA 1.717 57.969 56.287 -0.058 0.000 0.931 12 K CB -1.018 31.453 32.500 -0.049 0.000 0.714 12 K HN 0.596 nan 8.250 nan 0.000 0.440 13 Q N -1.396 118.365 119.800 -0.065 0.000 2.061 13 Q HA -0.164 4.265 4.340 0.148 0.000 0.204 13 Q C 2.012 178.178 176.000 0.275 0.000 0.984 13 Q CA 2.139 57.978 55.803 0.061 0.000 0.846 13 Q CB -0.188 28.554 28.738 0.006 0.000 0.902 13 Q HN 0.821 nan 8.270 nan 0.000 0.421 14 W N 0.785 122.126 121.300 0.070 0.000 2.364 14 W HA -0.123 4.627 4.660 0.149 0.000 0.281 14 W C 1.616 178.206 176.519 0.119 0.000 1.219 14 W CA 1.094 58.466 57.345 0.046 0.000 1.220 14 W CB -0.428 28.940 29.460 -0.153 0.000 1.127 14 W HN 0.394 nan 8.180 nan 0.000 0.556 15 E N -1.492 118.877 120.200 0.283 0.000 2.190 15 E HA -0.054 4.385 4.350 0.148 0.000 0.191 15 E C 1.936 178.631 176.600 0.157 0.000 0.978 15 E CA 1.293 57.804 56.400 0.185 0.000 0.839 15 E CB -0.212 29.559 29.700 0.118 0.000 0.787 15 E HN 0.015 nan 8.360 nan 0.000 0.473 16 T N 0.351 114.997 114.554 0.153 0.000 3.035 16 T HA -0.026 4.413 4.350 0.148 0.000 0.259 16 T C 0.403 175.177 174.700 0.124 0.000 1.078 16 T CA 0.331 62.500 62.100 0.115 0.000 1.132 16 T CB 0.099 69.018 68.868 0.085 0.000 0.900 16 T HN -0.035 nan 8.240 nan 0.000 0.480 17 D N 1.914 122.422 120.400 0.180 0.000 2.295 17 D HA 0.177 4.905 4.640 0.148 0.000 0.248 17 D C -1.568 174.771 176.300 0.065 0.000 1.154 17 D CA -2.371 51.698 54.000 0.116 0.000 0.857 17 D CB 1.822 42.710 40.800 0.147 0.000 1.117 17 D HN 0.035 nan 8.370 nan 0.000 0.468 18 P HA -0.124 nan 4.420 nan 0.000 0.228 18 P C 1.215 178.518 177.300 0.005 0.000 1.151 18 P CA 0.367 63.502 63.100 0.059 0.000 0.770 18 P CB 0.479 32.232 31.700 0.089 0.000 0.786 19 R N 0.453 120.801 120.500 -0.252 0.000 2.103 19 R HA -0.151 4.278 4.340 0.148 0.000 0.242 19 R C 1.439 177.237 176.300 -0.836 0.000 1.142 19 R CA 1.679 57.288 56.100 -0.818 0.000 0.960 19 R CB -1.505 27.980 30.300 -1.359 0.000 0.858 19 R HN 0.271 nan 8.270 nan 0.000 0.439 20 W N 1.091 122.326 121.300 -0.109 0.000 3.388 20 W HA 0.295 5.043 4.660 0.147 0.000 0.324 20 W C 0.140 176.645 176.519 -0.022 0.000 1.250 20 W CA -0.947 56.339 57.345 -0.099 0.000 1.809 20 W CB 0.055 29.469 29.460 -0.076 0.000 1.083 20 W HN -0.064 nan 8.180 nan 0.000 0.685 21 K N 0.987 121.487 120.400 0.167 0.000 2.484 21 K HA 0.213 4.622 4.320 0.148 0.000 0.280 21 K C 1.360 178.055 176.600 0.159 0.000 1.013 21 K CA 1.294 57.676 56.287 0.158 0.000 1.029 21 K CB 0.292 32.880 32.500 0.148 0.000 0.902 21 K HN 0.236 nan 8.250 nan 0.000 0.481 22 G N 3.651 112.529 108.800 0.130 0.000 2.184 22 G HA2 -0.220 3.829 3.960 0.148 0.000 0.264 22 G HA3 -0.220 3.829 3.960 0.148 0.000 0.264 22 G C 0.035 174.985 174.900 0.083 0.000 0.975 22 G CA 0.200 45.376 45.100 0.126 0.000 0.642 22 G HN 0.508 nan 8.290 nan 0.000 0.536 23 I N 0.861 121.473 120.570 0.070 0.000 2.353 23 I HA 0.433 4.692 4.170 0.148 0.000 0.293 23 I C 0.476 176.517 176.117 -0.126 0.000 0.992 23 I CA -0.915 60.385 61.300 -0.000 0.000 1.268 23 I CB 1.520 39.575 38.000 0.091 0.000 1.387 23 I HN 0.148 nan 8.210 nan 0.000 0.478 24 K N 6.943 127.207 120.400 -0.226 0.000 2.206 24 K HA 0.499 4.907 4.320 0.148 0.000 0.264 24 K C -0.681 175.711 176.600 -0.348 0.000 0.967 24 K CA -0.678 55.427 56.287 -0.303 0.000 0.844 24 K CB 1.289 33.555 32.500 -0.389 0.000 1.099 24 K HN 0.551 nan 8.250 nan 0.000 0.441 25 R N 2.470 122.666 120.500 -0.506 0.000 2.310 25 R HA 0.291 4.719 4.340 0.148 0.000 0.324 25 R C -0.252 175.678 176.300 -0.617 0.000 0.955 25 R CA -0.422 55.172 56.100 -0.843 0.000 0.830 25 R CB 1.687 31.049 30.300 -1.563 0.000 1.154 25 R HN 0.659 nan 8.270 nan 0.000 0.458 26 A N 4.998 127.646 122.820 -0.286 0.000 2.916 26 A HA 0.241 4.649 4.320 0.148 0.000 0.254 26 A C -0.490 177.152 177.584 0.096 0.000 1.544 26 A CA -0.003 52.030 52.037 -0.007 0.000 1.224 26 A CB -0.820 18.282 19.000 0.170 0.000 1.012 26 A HN 0.649 nan 8.150 nan 0.000 0.636 27 F N -3.528 116.426 119.950 0.006 0.000 2.769 27 F HA 0.577 5.195 4.527 0.151 0.000 0.313 27 F C -0.325 175.529 175.800 0.089 0.000 1.146 27 F CA -0.648 57.370 58.000 0.031 0.000 0.934 27 F CB 0.348 39.358 39.000 0.016 0.000 1.283 27 F HN 0.022 nan 8.300 nan 0.000 0.443 28 T N -1.183 113.583 114.554 0.353 0.000 2.927 28 T HA 0.662 5.101 4.350 0.148 0.000 0.281 28 T C 0.937 175.915 174.700 0.463 0.000 0.998 28 T CA -0.215 62.076 62.100 0.319 0.000 1.019 28 T CB 1.587 70.562 68.868 0.179 0.000 1.061 28 T HN 1.323 nan 8.240 nan 0.000 0.518 29 A N -0.225 122.779 122.820 0.305 0.000 2.070 29 A HA -0.039 4.370 4.320 0.148 0.000 0.220 29 A C 2.183 179.786 177.584 0.031 0.000 1.159 29 A CA 1.591 53.620 52.037 -0.014 0.000 0.656 29 A CB -0.994 17.697 19.000 -0.515 0.000 0.800 29 A HN 1.010 nan 8.150 nan 0.000 0.453 30 E N -0.062 120.175 120.200 0.061 0.000 2.152 30 E HA -0.189 4.250 4.350 0.148 0.000 0.192 30 E C 0.945 177.588 176.600 0.071 0.000 0.983 30 E CA 1.104 57.530 56.400 0.043 0.000 0.818 30 E CB -0.070 29.652 29.700 0.036 0.000 0.758 30 E HN 0.576 nan 8.360 nan 0.000 0.467 31 D N 0.233 120.708 120.400 0.126 0.000 2.117 31 D HA -0.138 4.591 4.640 0.148 0.000 0.198 31 D C 2.103 178.453 176.300 0.083 0.000 0.982 31 D CA 0.827 54.888 54.000 0.103 0.000 0.828 31 D CB -0.217 40.671 40.800 0.145 0.000 0.967 31 D HN 0.105 nan 8.370 nan 0.000 0.464 32 V N 1.150 121.158 119.914 0.157 0.000 2.255 32 V HA -0.231 3.978 4.120 0.148 0.000 0.247 32 V C 2.755 178.895 176.094 0.078 0.000 1.051 32 V CA 1.214 63.596 62.300 0.137 0.000 1.018 32 V CB -0.534 31.448 31.823 0.265 0.000 0.641 32 V HN 0.044 nan 8.190 nan 0.000 0.445 33 V N -0.037 119.910 119.914 0.055 0.000 2.287 33 V HA -0.304 3.905 4.120 0.148 0.000 0.248 33 V C 2.544 178.652 176.094 0.024 0.000 1.053 33 V CA 2.487 64.802 62.300 0.024 0.000 1.027 33 V CB -0.847 30.975 31.823 -0.001 0.000 0.646 33 V HN 0.513 nan 8.190 nan 0.000 0.447 34 R N -0.275 120.240 120.500 0.024 0.000 2.127 34 R HA -0.115 4.314 4.340 0.148 0.000 0.238 34 R C 1.944 178.254 176.300 0.015 0.000 1.134 34 R CA 1.556 57.665 56.100 0.016 0.000 0.975 34 R CB -0.140 30.167 30.300 0.012 0.000 0.865 34 R HN 0.485 nan 8.270 nan 0.000 0.447 35 L N -0.695 120.541 121.223 0.023 0.000 2.585 35 L HA 0.175 4.603 4.340 0.148 0.000 0.226 35 L C 2.165 179.075 176.870 0.065 0.000 1.113 35 L CA -0.030 54.828 54.840 0.032 0.000 0.876 35 L CB -0.025 42.042 42.059 0.013 0.000 1.072 35 L HN 0.089 nan 8.230 nan 0.000 0.468 36 R N 0.700 121.235 120.500 0.057 0.000 2.070 36 R HA 0.052 4.481 4.340 0.148 0.000 0.233 36 R C 0.934 177.264 176.300 0.050 0.000 1.137 36 R CA 1.005 57.140 56.100 0.059 0.000 0.945 36 R CB -0.221 30.105 30.300 0.043 0.000 0.845 36 R HN 0.403 nan 8.270 nan 0.000 0.430 37 G N -1.586 107.235 108.800 0.035 0.000 2.462 37 G HA2 -0.229 3.820 3.960 0.148 0.000 0.685 37 G HA3 -0.229 3.820 3.960 0.148 0.000 0.685 37 G C 0.421 175.331 174.900 0.018 0.000 1.295 37 G CA -0.103 45.012 45.100 0.026 0.000 0.941 37 G HN 0.236 nan 8.290 nan 0.000 0.554 38 S N -0.887 114.821 115.700 0.012 0.000 2.357 38 S HA 0.223 4.782 4.470 0.148 0.000 0.221 38 S C 1.330 175.933 174.600 0.004 0.000 1.031 38 S CA 1.407 59.611 58.200 0.007 0.000 0.982 38 S CB -0.090 63.112 63.200 0.004 0.000 0.853 38 S HN 0.867 nan 8.310 nan 0.000 0.458 39 I N 1.632 122.205 120.570 0.004 0.000 2.525 39 I HA 0.579 4.837 4.170 0.148 0.000 0.301 39 I C 0.373 176.491 176.117 0.001 0.000 0.992 39 I CA -0.669 60.630 61.300 -0.001 0.000 1.162 39 I CB 1.640 39.637 38.000 -0.006 0.000 1.332 39 I HN 0.417 nan 8.210 nan 0.000 0.458 40 Q N 5.058 124.855 119.800 -0.006 0.000 2.290 40 Q HA 0.453 4.882 4.340 0.148 0.000 0.259 40 Q C -0.734 175.240 176.000 -0.044 0.000 0.941 40 Q CA -0.802 54.997 55.803 -0.007 0.000 0.912 40 Q CB 1.221 29.960 28.738 0.002 0.000 1.244 40 Q HN 0.685 nan 8.270 nan 0.000 0.441 41 Q N 1.394 121.151 119.800 -0.071 0.000 2.243 41 Q HA 0.319 4.748 4.340 0.148 0.000 0.252 41 Q C -0.557 175.210 176.000 -0.388 0.000 0.909 41 Q CA -0.636 55.060 55.803 -0.179 0.000 0.922 41 Q CB 1.455 30.105 28.738 -0.148 0.000 1.215 41 Q HN 0.689 nan 8.270 nan 0.000 0.427 42 E N 2.009 121.990 120.200 -0.364 0.000 2.331 42 E HA 0.125 4.564 4.350 0.148 0.000 0.272 42 E C -0.586 175.667 176.600 -0.579 0.000 1.036 42 E CA -0.086 56.105 56.400 -0.347 0.000 0.864 42 E CB 0.791 30.393 29.700 -0.164 0.000 1.035 42 E HN 0.512 nan 8.360 nan 0.000 0.408 43 H N 2.282 121.345 119.070 -0.012 0.000 2.569 43 H HA 0.147 4.794 4.556 0.151 0.000 0.247 43 H C 0.618 175.931 175.328 -0.025 0.000 1.346 43 H CA -0.226 55.812 56.048 -0.016 0.000 1.502 43 H CB 0.465 30.221 29.762 -0.010 0.000 1.512 43 H HN 0.375 nan 8.280 nan 0.000 0.502 44 T N 1.713 116.279 114.554 0.020 0.000 2.607 44 T HA -0.150 4.288 4.350 0.148 0.000 0.267 44 T C 2.373 177.050 174.700 -0.039 0.000 1.049 44 T CA 1.062 63.143 62.100 -0.032 0.000 1.162 44 T CB 0.123 68.941 68.868 -0.083 0.000 0.863 44 T HN 0.343 nan 8.240 nan 0.000 0.424 45 L N 0.721 121.922 121.223 -0.037 0.000 1.994 45 L HA -0.136 4.293 4.340 0.148 0.000 0.208 45 L C 3.132 180.008 176.870 0.010 0.000 1.071 45 L CA 1.363 56.179 54.840 -0.040 0.000 0.745 45 L CB -0.821 41.240 42.059 0.003 0.000 0.892 45 L HN 0.278 nan 8.230 nan 0.000 0.431 46 A N -0.064 122.779 122.820 0.038 0.000 1.903 46 A HA -0.312 4.097 4.320 0.148 0.000 0.219 46 A C 2.378 179.989 177.584 0.046 0.000 1.191 46 A CA 2.387 54.447 52.037 0.039 0.000 0.638 46 A CB -0.532 18.487 19.000 0.032 0.000 0.823 46 A HN 0.361 nan 8.150 nan 0.000 0.451 47 K N -0.871 119.560 120.400 0.051 0.000 1.973 47 K HA -0.102 4.307 4.320 0.148 0.000 0.210 47 K C 2.385 179.001 176.600 0.026 0.000 1.045 47 K CA 1.125 57.440 56.287 0.047 0.000 0.937 47 K CB -0.228 32.299 32.500 0.046 0.000 0.721 47 K HN 0.395 nan 8.250 nan 0.000 0.438 48 R N -0.363 120.137 120.500 -0.000 0.000 2.117 48 R HA -0.131 4.298 4.340 0.148 0.000 0.243 48 R C 2.380 178.692 176.300 0.020 0.000 1.143 48 R CA 1.503 57.597 56.100 -0.010 0.000 0.968 48 R CB -0.539 29.720 30.300 -0.068 0.000 0.863 48 R HN 0.408 nan 8.270 nan 0.000 0.444 49 G N 0.495 109.312 108.800 0.028 0.000 2.421 49 G HA2 -0.168 3.881 3.960 0.148 0.000 0.217 49 G HA3 -0.168 3.881 3.960 0.148 0.000 0.217 49 G C 1.536 176.475 174.900 0.065 0.000 1.143 49 G CA 0.641 45.776 45.100 0.059 0.000 0.784 49 G HN 0.399 nan 8.290 nan 0.000 0.541 50 A N 0.934 123.788 122.820 0.057 0.000 1.897 50 A HA 0.061 4.470 4.320 0.148 0.000 0.215 50 A C 2.123 179.755 177.584 0.080 0.000 1.181 50 A CA 1.760 53.835 52.037 0.063 0.000 0.620 50 A CB -0.300 18.731 19.000 0.051 0.000 0.821 50 A HN 0.418 nan 8.150 nan 0.000 0.443 51 E N -0.441 119.796 120.200 0.061 0.000 2.106 51 E HA -0.179 4.260 4.350 0.148 0.000 0.192 51 E C 2.066 178.741 176.600 0.126 0.000 0.984 51 E CA 1.300 57.746 56.400 0.078 0.000 0.806 51 E CB -0.085 29.642 29.700 0.045 0.000 0.750 51 E HN 0.625 nan 8.360 nan 0.000 0.458 52 K N 0.684 121.143 120.400 0.098 0.000 2.062 52 K HA -0.141 4.267 4.320 0.148 0.000 0.205 52 K C 2.209 178.873 176.600 0.107 0.000 1.051 52 K CA 0.589 56.934 56.287 0.096 0.000 0.941 52 K CB -0.031 32.521 32.500 0.086 0.000 0.719 52 K HN 0.024 nan 8.250 nan 0.000 0.440 53 L N 1.069 122.361 121.223 0.115 0.000 2.017 53 L HA -0.196 4.232 4.340 0.148 0.000 0.208 53 L C 2.024 178.979 176.870 0.142 0.000 1.073 53 L CA 1.768 56.671 54.840 0.105 0.000 0.745 53 L CB -0.788 41.316 42.059 0.074 0.000 0.894 53 L HN 0.435 nan 8.230 nan 0.000 0.432 54 W N 0.129 121.417 121.300 -0.020 0.000 2.335 54 W HA -0.272 4.476 4.660 0.147 0.000 0.311 54 W C 2.035 178.546 176.519 -0.014 0.000 1.213 54 W CA 2.177 59.504 57.345 -0.031 0.000 1.274 54 W CB -0.399 29.017 29.460 -0.074 0.000 1.148 54 W HN 0.203 nan 8.180 nan 0.000 0.498 55 T N 2.236 116.837 114.554 0.078 0.000 2.665 55 T HA -0.253 4.186 4.350 0.148 0.000 0.268 55 T C 1.943 176.597 174.700 -0.076 0.000 1.035 55 T CA 2.109 64.193 62.100 -0.027 0.000 1.151 55 T CB -0.770 68.125 68.868 0.045 0.000 0.862 55 T HN 0.127 nan 8.240 nan 0.000 0.438 56 L N 0.955 122.166 121.223 -0.020 0.000 1.970 56 L HA -0.065 4.364 4.340 0.148 0.000 0.212 56 L C 2.567 179.413 176.870 -0.041 0.000 1.071 56 L CA 1.549 56.381 54.840 -0.013 0.000 0.751 56 L CB -0.681 41.402 42.059 0.040 0.000 0.889 56 L HN 0.387 nan 8.230 nan 0.000 0.432 57 I N -2.960 117.580 120.570 -0.050 0.000 2.614 57 I HA -0.189 4.069 4.170 0.148 0.000 0.258 57 I C 1.645 177.663 176.117 -0.164 0.000 1.189 57 I CA 1.607 62.881 61.300 -0.044 0.000 1.462 57 I CB -0.464 37.538 38.000 0.004 0.000 1.092 57 I HN 0.278 nan 8.210 nan 0.000 0.442 58 N N 0.975 119.488 118.700 -0.311 0.000 2.336 58 N HA 0.012 4.841 4.740 0.148 0.000 0.177 58 N C 1.605 177.009 175.510 -0.177 0.000 1.018 58 N CA 0.700 53.551 53.050 -0.331 0.000 0.878 58 N CB 0.072 38.224 38.487 -0.559 0.000 0.997 58 N HN 0.384 nan 8.380 nan 0.000 0.433 59 N N 0.029 118.648 118.700 -0.135 0.000 2.415 59 N HA 0.017 4.846 4.740 0.148 0.000 0.174 59 N C -0.070 175.406 175.510 -0.056 0.000 1.048 59 N CA 0.345 53.346 53.050 -0.081 0.000 0.895 59 N CB 0.533 38.982 38.487 -0.064 0.000 1.036 59 N HN 0.168 nan 8.380 nan 0.000 0.449 60 E N 0.846 121.014 120.200 -0.053 0.000 2.349 60 E HA 0.168 4.607 4.350 0.148 0.000 0.262 60 E C -1.570 175.012 176.600 -0.030 0.000 1.088 60 E CA -1.816 54.551 56.400 -0.055 0.000 0.899 60 E CB 1.084 30.741 29.700 -0.072 0.000 1.044 60 E HN -0.079 nan 8.360 nan 0.000 0.420 61 P HA -0.008 nan 4.420 nan 0.000 0.215 61 P C -0.656 176.782 177.300 0.230 0.000 1.157 61 P CA 1.219 64.363 63.100 0.073 0.000 0.868 61 P CB 0.067 31.811 31.700 0.074 0.000 0.788 62 F N -5.368 114.591 119.950 0.014 0.000 2.672 62 F HA 0.535 5.150 4.527 0.147 0.000 0.311 62 F C -1.584 174.244 175.800 0.047 0.000 1.113 62 F CA -1.695 56.326 58.000 0.036 0.000 0.996 62 F CB 0.648 39.664 39.000 0.027 0.000 1.286 62 F HN -0.476 nan 8.300 nan 0.000 0.441 63 V N 3.599 123.606 119.914 0.155 0.000 2.439 63 V HA 0.467 4.676 4.120 0.148 0.000 0.282 63 V C -0.751 175.424 176.094 0.136 0.000 1.039 63 V CA -0.547 61.821 62.300 0.114 0.000 0.913 63 V CB 1.418 33.410 31.823 0.281 0.000 0.983 63 V HN 0.859 nan 8.190 nan 0.000 0.460 64 N N 3.320 122.050 118.700 0.050 0.000 2.272 64 N HA 0.860 5.689 4.740 0.148 0.000 0.305 64 N C -0.854 174.650 175.510 -0.011 0.000 1.103 64 N CA -0.651 52.399 53.050 0.001 0.000 0.791 64 N CB 2.526 41.092 38.487 0.132 0.000 1.356 64 N HN 0.766 nan 8.380 nan 0.000 0.486 65 A N 0.666 123.449 122.820 -0.062 0.000 2.566 65 A HA 0.785 5.194 4.320 0.148 0.000 0.292 65 A C -1.391 176.244 177.584 0.085 0.000 1.112 65 A CA -0.765 51.310 52.037 0.064 0.000 0.707 65 A CB 1.202 20.307 19.000 0.175 0.000 1.302 65 A HN 0.575 nan 8.150 nan 0.000 0.409 66 L N 0.823 122.129 121.223 0.138 0.000 2.362 66 L HA 0.628 5.057 4.340 0.148 0.000 0.271 66 L C 0.885 177.901 176.870 0.244 0.000 1.002 66 L CA -0.987 53.945 54.840 0.153 0.000 0.818 66 L CB 2.086 44.209 42.059 0.107 0.000 1.298 66 L HN 0.923 nan 8.230 nan 0.000 0.420 67 G N 1.436 110.422 108.800 0.310 0.000 2.313 67 G HA2 0.445 4.494 3.960 0.148 0.000 0.250 67 G HA3 0.445 4.494 3.960 0.148 0.000 0.250 67 G C -0.370 174.666 174.900 0.227 0.000 1.281 67 G CA 0.017 45.343 45.100 0.377 0.000 0.917 67 G HN 0.717 nan 8.290 nan 0.000 0.501 68 A N 2.271 125.190 122.820 0.165 0.000 2.355 68 A HA 0.623 5.032 4.320 0.148 0.000 0.317 68 A C 0.489 178.123 177.584 0.084 0.000 1.094 68 A CA -0.714 51.394 52.037 0.117 0.000 0.764 68 A CB 1.423 20.481 19.000 0.098 0.000 1.230 68 A HN 1.389 nan 8.150 nan 0.000 0.448 69 L N 0.788 122.063 121.223 0.086 0.000 2.858 69 L HA 0.432 4.860 4.340 0.148 0.000 0.251 69 L C 0.552 177.445 176.870 0.039 0.000 1.149 69 L CA 0.653 55.531 54.840 0.064 0.000 0.955 69 L CB -0.155 41.964 42.059 0.100 0.000 1.289 69 L HN 0.685 nan 8.230 nan 0.000 0.542 70 T N -4.809 109.770 114.554 0.042 0.000 2.838 70 T HA 0.614 5.053 4.350 0.148 0.000 0.292 70 T C 0.915 175.633 174.700 0.029 0.000 1.113 70 T CA -0.131 61.986 62.100 0.028 0.000 1.008 70 T CB 1.178 70.064 68.868 0.030 0.000 1.259 70 T HN -0.017 nan 8.240 nan 0.000 0.520 71 G N 0.279 109.089 108.800 0.017 0.000 2.408 71 G HA2 -0.130 3.919 3.960 0.148 0.000 0.217 71 G HA3 -0.130 3.919 3.960 0.148 0.000 0.217 71 G C 1.228 176.139 174.900 0.019 0.000 1.150 71 G CA 0.612 45.719 45.100 0.012 0.000 0.776 71 G HN 0.841 nan 8.290 nan 0.000 0.542 72 N N 0.066 118.782 118.700 0.025 0.000 2.084 72 N HA -0.131 4.698 4.740 0.148 0.000 0.190 72 N C 2.366 177.915 175.510 0.065 0.000 1.030 72 N CA 0.981 54.055 53.050 0.040 0.000 0.849 72 N CB -0.141 38.373 38.487 0.045 0.000 1.012 72 N HN 0.383 nan 8.380 nan 0.000 0.423 73 Q N 0.684 120.524 119.800 0.066 0.000 2.045 73 Q HA -0.189 4.240 4.340 0.148 0.000 0.206 73 Q C 2.276 178.327 176.000 0.084 0.000 0.991 73 Q CA 1.724 57.575 55.803 0.080 0.000 0.851 73 Q CB -0.207 28.579 28.738 0.081 0.000 0.911 73 Q HN 0.409 nan 8.270 nan 0.000 0.418 74 A N 0.948 123.813 122.820 0.074 0.000 1.908 74 A HA -0.232 4.177 4.320 0.148 0.000 0.218 74 A C 2.031 179.667 177.584 0.087 0.000 1.181 74 A CA 1.657 53.741 52.037 0.078 0.000 0.627 74 A CB -0.653 18.384 19.000 0.062 0.000 0.818 74 A HN 0.457 nan 8.150 nan 0.000 0.445 75 M N -1.070 118.575 119.600 0.076 0.000 2.149 75 M HA -0.216 4.353 4.480 0.148 0.000 0.261 75 M C 2.156 178.542 176.300 0.144 0.000 1.064 75 M CA 1.693 57.051 55.300 0.098 0.000 1.102 75 M CB -0.212 32.405 32.600 0.028 0.000 1.369 75 M HN 0.383 nan 8.290 nan 0.000 0.408 76 Q N 0.229 120.105 119.800 0.128 0.000 2.049 76 Q HA -0.179 4.250 4.340 0.148 0.000 0.198 76 Q C 1.906 177.979 176.000 0.122 0.000 0.971 76 Q CA 1.672 57.566 55.803 0.152 0.000 0.833 76 Q CB -0.676 28.162 28.738 0.167 0.000 0.896 76 Q HN 0.670 nan 8.270 nan 0.000 0.434 77 Q N -0.007 119.854 119.800 0.102 0.000 2.096 77 Q HA -0.167 4.262 4.340 0.148 0.000 0.208 77 Q C 2.212 178.253 176.000 0.067 0.000 0.993 77 Q CA 1.923 57.776 55.803 0.083 0.000 0.862 77 Q CB -0.224 28.568 28.738 0.090 0.000 0.915 77 Q HN 0.170 nan 8.270 nan 0.000 0.416 78 V N 0.944 120.901 119.914 0.073 0.000 2.358 78 V HA -0.248 3.961 4.120 0.148 0.000 0.246 78 V C 1.945 178.024 176.094 -0.026 0.000 1.047 78 V CA 1.807 64.121 62.300 0.022 0.000 1.035 78 V CB -0.406 31.439 31.823 0.038 0.000 0.658 78 V HN 0.300 nan 8.190 nan 0.000 0.452 79 K N 0.346 120.771 120.400 0.041 0.000 2.211 79 K HA 0.004 4.413 4.320 0.148 0.000 0.203 79 K C 2.098 178.722 176.600 0.041 0.000 1.050 79 K CA 1.177 57.484 56.287 0.034 0.000 0.945 79 K CB -0.269 32.309 32.500 0.130 0.000 0.732 79 K HN 0.474 nan 8.250 nan 0.000 0.451 80 A N 0.433 123.285 122.820 0.055 0.000 2.168 80 A HA 0.098 4.507 4.320 0.148 0.000 0.215 80 A C 1.495 179.087 177.584 0.013 0.000 1.152 80 A CA 1.170 53.233 52.037 0.042 0.000 0.716 80 A CB -0.263 18.764 19.000 0.044 0.000 0.794 80 A HN 0.424 nan 8.150 nan 0.000 0.465 81 G N -1.819 106.979 108.800 -0.004 0.000 2.179 81 G HA2 -0.161 3.888 3.960 0.148 0.000 0.220 81 G HA3 -0.161 3.888 3.960 0.148 0.000 0.220 81 G C 0.103 174.995 174.900 -0.014 0.000 0.990 81 G CA 0.018 45.106 45.100 -0.019 0.000 0.646 81 G HN 0.362 nan 8.290 nan 0.000 0.517 82 L N -0.101 121.125 121.223 0.004 0.000 2.452 82 L HA 0.394 4.823 4.340 0.148 0.000 0.267 82 L C 1.486 178.372 176.870 0.026 0.000 1.188 82 L CA 0.161 55.012 54.840 0.019 0.000 0.821 82 L CB 0.714 42.800 42.059 0.045 0.000 1.102 82 L HN 0.082 nan 8.230 nan 0.000 0.470 83 K N 1.160 121.586 120.400 0.043 0.000 2.402 83 K HA 0.437 4.846 4.320 0.148 0.000 0.204 83 K C -0.329 176.336 176.600 0.107 0.000 1.056 83 K CA -0.081 56.239 56.287 0.054 0.000 1.069 83 K CB 1.170 33.689 32.500 0.032 0.000 0.888 83 K HN 0.678 nan 8.250 nan 0.000 0.546 84 A N 1.009 123.917 122.820 0.147 0.000 2.612 84 A HA 0.654 5.062 4.320 0.148 0.000 0.293 84 A C -1.659 176.062 177.584 0.229 0.000 1.075 84 A CA -0.698 51.470 52.037 0.218 0.000 0.680 84 A CB 1.143 20.363 19.000 0.366 0.000 1.279 84 A HN 0.105 nan 8.150 nan 0.000 0.411 85 I N 1.081 121.790 120.570 0.232 0.000 2.465 85 I HA 0.405 4.663 4.170 0.148 0.000 0.291 85 I C -1.184 175.092 176.117 0.265 0.000 1.014 85 I CA -0.592 60.832 61.300 0.207 0.000 1.093 85 I CB 1.960 40.038 38.000 0.131 0.000 1.267 85 I HN 0.738 nan 8.210 nan 0.000 0.431 86 Y N 6.813 127.193 120.300 0.134 0.000 2.360 86 Y HA 0.639 5.279 4.550 0.148 0.000 0.337 86 Y C -1.260 174.675 175.900 0.059 0.000 1.039 86 Y CA -0.800 57.349 58.100 0.080 0.000 1.109 86 Y CB 1.541 39.998 38.460 -0.005 0.000 1.201 86 Y HN 0.442 nan 8.280 nan 0.000 0.458 87 L N 6.063 126.809 121.223 -0.794 0.000 2.366 87 L HA 0.390 4.819 4.340 0.148 0.000 0.266 87 L C -0.412 176.065 176.870 -0.655 0.000 1.010 87 L CA -0.316 54.222 54.840 -0.504 0.000 0.879 87 L CB 0.736 42.628 42.059 -0.279 0.000 1.228 87 L HN 0.699 nan 8.230 nan 0.000 0.439 88 S N 2.034 117.542 115.700 -0.321 0.000 2.564 88 S HA 0.257 4.816 4.470 0.148 0.000 0.278 88 S C 1.340 176.000 174.600 0.100 0.000 1.333 88 S CA 0.257 58.491 58.200 0.057 0.000 1.048 88 S CB 1.497 64.924 63.200 0.379 0.000 0.900 88 S HN 0.780 nan 8.310 nan 0.000 0.505 89 G N 3.253 112.175 108.800 0.203 0.000 2.464 89 G HA2 -0.116 3.932 3.960 0.148 0.000 0.217 89 G HA3 -0.116 3.932 3.960 0.148 0.000 0.217 89 G C 1.035 176.104 174.900 0.281 0.000 1.138 89 G CA 0.091 45.333 45.100 0.235 0.000 0.793 89 G HN 0.867 nan 8.290 nan 0.000 0.539 90 W N 1.267 122.660 121.300 0.156 0.000 2.354 90 W HA -0.120 4.630 4.660 0.149 0.000 0.315 90 W C 2.910 179.459 176.519 0.051 0.000 1.206 90 W CA 1.731 59.141 57.345 0.109 0.000 1.290 90 W CB 0.052 29.565 29.460 0.089 0.000 1.152 90 W HN 0.217 nan 8.180 nan 0.000 0.489 91 Q N -0.488 119.629 119.800 0.529 0.000 2.135 91 Q HA -0.233 4.196 4.340 0.148 0.000 0.204 91 Q C 2.052 178.131 176.000 0.132 0.000 0.981 91 Q CA 2.004 58.037 55.803 0.384 0.000 0.856 91 Q CB -0.661 28.270 28.738 0.322 0.000 0.902 91 Q HN 0.257 nan 8.270 nan 0.000 0.425 92 V N 0.868 120.783 119.914 0.002 0.000 2.307 92 V HA -0.267 3.942 4.120 0.148 0.000 0.245 92 V C 2.314 178.242 176.094 -0.277 0.000 1.045 92 V CA 1.781 63.962 62.300 -0.198 0.000 1.024 92 V CB -0.977 30.612 31.823 -0.390 0.000 0.651 92 V HN 0.395 nan 8.190 nan 0.000 0.449 93 A N 0.521 123.186 122.820 -0.258 0.000 1.892 93 A HA -0.178 4.231 4.320 0.148 0.000 0.218 93 A C 2.404 179.958 177.584 -0.050 0.000 1.188 93 A CA 2.247 54.280 52.037 -0.007 0.000 0.631 93 A CB -1.326 17.776 19.000 0.170 0.000 0.822 93 A HN 0.551 nan 8.150 nan 0.000 0.447 94 G N -1.878 106.813 108.800 -0.183 0.000 2.408 94 G HA2 -0.046 4.003 3.960 0.148 0.000 0.217 94 G HA3 -0.046 4.003 3.960 0.148 0.000 0.217 94 G C 0.964 175.856 174.900 -0.012 0.000 1.150 94 G CA 1.567 46.567 45.100 -0.168 0.000 0.776 94 G HN 0.515 nan 8.290 nan 0.000 0.542 95 D N -2.480 117.930 120.400 0.016 0.000 2.475 95 D HA 0.338 5.066 4.640 0.148 0.000 0.306 95 D C 0.889 177.188 176.300 -0.001 0.000 1.304 95 D CA 0.485 54.505 54.000 0.033 0.000 0.862 95 D CB 0.353 41.221 40.800 0.114 0.000 1.306 95 D HN 0.186 nan 8.370 nan 0.000 0.494 96 A N 0.493 123.289 122.820 -0.040 0.000 2.515 96 A HA 0.259 4.668 4.320 0.148 0.000 0.253 96 A C -0.052 177.473 177.584 -0.098 0.000 0.863 96 A CA -0.567 51.439 52.037 -0.052 0.000 1.124 96 A CB -0.678 18.304 19.000 -0.030 0.000 1.214 96 A HN 0.195 nan 8.150 nan 0.000 0.470 97 N N -1.055 117.574 118.700 -0.118 0.000 2.463 97 N HA 0.340 5.168 4.740 0.148 0.000 0.270 97 N C 0.607 176.094 175.510 -0.038 0.000 1.205 97 N CA -0.087 52.890 53.050 -0.121 0.000 0.974 97 N CB 1.171 39.587 38.487 -0.117 0.000 1.197 97 N HN -0.005 nan 8.380 nan 0.000 0.504 98 V N -0.141 119.767 119.914 -0.009 0.000 3.217 98 V HA 0.033 4.242 4.120 0.148 0.000 0.264 98 V C 1.897 178.004 176.094 0.022 0.000 1.135 98 V CA 1.635 63.936 62.300 0.002 0.000 1.142 98 V CB -1.316 30.507 31.823 0.000 0.000 0.754 98 V HN 0.855 nan 8.190 nan 0.000 0.484 99 A N -0.110 122.745 122.820 0.060 0.000 2.119 99 A HA 0.250 4.659 4.320 0.148 0.000 0.217 99 A C 2.036 179.619 177.584 -0.002 0.000 1.153 99 A CA 1.115 53.191 52.037 0.064 0.000 0.692 99 A CB -0.801 18.302 19.000 0.172 0.000 0.799 99 A HN 1.532 nan 8.150 nan 0.000 0.458 100 G N -0.687 108.096 108.800 -0.028 0.000 2.198 100 G HA2 -0.208 3.841 3.960 0.148 0.000 0.260 100 G HA3 -0.208 3.841 3.960 0.148 0.000 0.260 100 G C -0.240 174.585 174.900 -0.125 0.000 1.025 100 G CA 0.470 45.533 45.100 -0.062 0.000 0.769 100 G HN 0.533 nan 8.290 nan 0.000 0.507 101 E N -0.734 119.332 120.200 -0.225 0.000 2.202 101 E HA 0.488 4.927 4.350 0.148 0.000 0.272 101 E C 0.327 176.662 176.600 -0.442 0.000 0.951 101 E CA -0.979 55.147 56.400 -0.456 0.000 0.813 101 E CB 1.426 30.537 29.700 -0.981 0.000 1.151 101 E HN 0.360 nan 8.360 nan 0.000 0.398 102 M N 3.124 122.508 119.600 -0.359 0.000 2.143 102 M HA 0.245 4.814 4.480 0.148 0.000 0.348 102 M C -1.547 174.597 176.300 -0.260 0.000 1.375 102 M CA 0.088 55.255 55.300 -0.221 0.000 1.124 102 M CB 0.133 32.672 32.600 -0.102 0.000 1.669 102 M HN 0.468 nan 8.290 nan 0.000 0.469 103 Y N 5.350 125.603 120.300 -0.077 0.000 2.545 103 Y HA 0.595 5.242 4.550 0.161 0.000 0.348 103 Y C -2.135 173.637 175.900 -0.213 0.000 1.002 103 Y CA -2.136 55.912 58.100 -0.086 0.000 1.039 103 Y CB 1.974 40.431 38.460 -0.005 0.000 1.271 103 Y HN 0.559 nan 8.280 nan 0.000 0.467 104 P HA 0.027 nan 4.420 nan 0.000 0.293 104 P C -0.944 176.230 177.300 -0.210 0.000 1.304 104 P CA -0.229 62.749 63.100 -0.204 0.000 0.767 104 P CB 0.947 32.598 31.700 -0.082 0.000 1.247 105 D N 0.061 120.323 120.400 -0.231 0.000 2.631 105 D HA 0.084 4.813 4.640 0.148 0.000 0.227 105 D C -0.120 176.141 176.300 -0.066 0.000 1.146 105 D CA 0.226 54.154 54.000 -0.120 0.000 1.009 105 D CB -0.537 40.276 40.800 0.022 0.000 1.057 105 D HN 0.173 nan 8.370 nan 0.000 0.509 106 Q N 0.645 120.375 119.800 -0.116 0.000 2.144 106 Q HA 0.147 4.576 4.340 0.148 0.000 0.305 106 Q C -0.283 175.573 176.000 -0.241 0.000 0.876 106 Q CA -0.378 55.335 55.803 -0.150 0.000 1.130 106 Q CB 0.574 29.237 28.738 -0.125 0.000 1.267 106 Q HN 0.162 nan 8.270 nan 0.000 0.433 107 S N 0.781 116.286 115.700 -0.325 0.000 3.447 107 S HA -0.183 4.376 4.470 0.148 0.000 0.371 107 S C 0.738 175.110 174.600 -0.379 0.000 0.951 107 S CA 0.374 58.250 58.200 -0.541 0.000 1.269 107 S CB -1.068 61.674 63.200 -0.763 0.000 0.919 107 S HN 0.519 nan 8.310 nan 0.000 0.516 108 L N -0.593 120.393 121.223 -0.396 0.000 2.354 108 L HA 0.177 4.606 4.340 0.148 0.000 0.212 108 L C 1.140 177.812 176.870 -0.330 0.000 1.091 108 L CA 0.255 54.825 54.840 -0.449 0.000 0.828 108 L CB -0.032 41.533 42.059 -0.824 0.000 0.973 108 L HN 0.703 nan 8.230 nan 0.000 0.461 109 Y N -0.945 119.341 120.300 -0.023 0.000 2.299 109 Y HA 0.489 5.148 4.550 0.182 0.000 0.335 109 Y C -2.326 173.603 175.900 0.049 0.000 1.287 109 Y CA -3.968 54.198 58.100 0.109 0.000 1.424 109 Y CB -1.424 37.142 38.460 0.176 0.000 1.326 109 Y HN -0.200 nan 8.280 nan 0.000 0.567 110 P HA 0.063 nan 4.420 nan 0.000 0.265 110 P C 0.151 177.355 177.300 -0.160 0.000 1.193 110 P CA 0.665 63.769 63.100 0.006 0.000 0.765 110 P CB 1.035 32.757 31.700 0.036 0.000 0.823 111 A N 4.140 126.672 122.820 -0.480 0.000 2.024 111 A HA -0.221 4.188 4.320 0.148 0.000 0.220 111 A C 1.628 178.944 177.584 -0.446 0.000 1.164 111 A CA 1.822 53.300 52.037 -0.931 0.000 0.643 111 A CB -1.090 17.459 19.000 -0.752 0.000 0.806 111 A HN 0.705 nan 8.150 nan 0.000 0.451 112 N N -0.031 118.540 118.700 -0.215 0.000 2.521 112 N HA 0.001 4.829 4.740 0.148 0.000 0.188 112 N C 1.050 176.516 175.510 -0.072 0.000 1.146 112 N CA 1.121 54.099 53.050 -0.120 0.000 0.893 112 N CB -0.582 37.856 38.487 -0.081 0.000 0.975 112 N HN 0.303 nan 8.380 nan 0.000 0.451 113 S N 0.287 115.964 115.700 -0.038 0.000 2.345 113 S HA -0.031 4.528 4.470 0.148 0.000 0.220 113 S C 2.006 176.561 174.600 -0.076 0.000 1.031 113 S CA 0.940 59.117 58.200 -0.038 0.000 0.996 113 S CB -0.319 62.859 63.200 -0.036 0.000 0.882 113 S HN 0.196 nan 8.310 nan 0.000 0.445 114 V N 3.000 122.885 119.914 -0.049 0.000 2.358 114 V HA -0.074 4.135 4.120 0.148 0.000 0.246 114 V C -0.840 175.214 176.094 -0.066 0.000 1.047 114 V CA 1.590 63.850 62.300 -0.066 0.000 1.035 114 V CB -1.718 30.091 31.823 -0.024 0.000 0.658 114 V HN 0.313 nan 8.190 nan 0.000 0.452 115 P HA -0.132 nan 4.420 nan 0.000 0.215 115 P C 1.987 179.258 177.300 -0.048 0.000 1.153 115 P CA 1.198 64.263 63.100 -0.059 0.000 0.853 115 P CB -0.071 31.592 31.700 -0.062 0.000 0.788 116 L N -0.915 120.279 121.223 -0.047 0.000 2.081 116 L HA -0.141 4.288 4.340 0.148 0.000 0.212 116 L C 2.267 179.117 176.870 -0.035 0.000 1.080 116 L CA 1.974 56.791 54.840 -0.037 0.000 0.754 116 L CB -1.545 40.491 42.059 -0.037 0.000 0.893 116 L HN -0.057 nan 8.230 nan 0.000 0.433 117 V N -1.530 118.357 119.914 -0.046 0.000 2.488 117 V HA -0.154 4.055 4.120 0.148 0.000 0.246 117 V C 2.582 178.657 176.094 -0.032 0.000 1.046 117 V CA 0.733 63.008 62.300 -0.041 0.000 1.053 117 V CB -0.220 31.569 31.823 -0.057 0.000 0.679 117 V HN 0.155 nan 8.190 nan 0.000 0.458 118 V N 0.407 120.297 119.914 -0.040 0.000 2.332 118 V HA -0.280 3.928 4.120 0.148 0.000 0.248 118 V C 2.542 178.631 176.094 -0.008 0.000 1.055 118 V CA 2.344 64.627 62.300 -0.029 0.000 1.038 118 V CB -0.651 31.146 31.823 -0.043 0.000 0.651 118 V HN 0.521 nan 8.190 nan 0.000 0.450 119 K N 0.493 120.886 120.400 -0.011 0.000 2.057 119 K HA -0.134 4.274 4.320 0.148 0.000 0.206 119 K C 2.230 178.834 176.600 0.007 0.000 1.050 119 K CA 1.479 57.767 56.287 0.002 0.000 0.935 119 K CB -0.344 32.153 32.500 -0.004 0.000 0.715 119 K HN 0.314 nan 8.250 nan 0.000 0.439 120 R N -0.059 120.440 120.500 -0.002 0.000 2.083 120 R HA -0.076 4.353 4.340 0.148 0.000 0.237 120 R C 2.364 178.665 176.300 0.002 0.000 1.137 120 R CA 1.960 58.059 56.100 -0.001 0.000 0.951 120 R CB -0.494 29.802 30.300 -0.006 0.000 0.851 120 R HN 0.228 nan 8.270 nan 0.000 0.434 121 I N 1.068 121.641 120.570 0.005 0.000 2.127 121 I HA -0.324 3.935 4.170 0.148 0.000 0.241 121 I C 1.895 178.021 176.117 0.015 0.000 1.075 121 I CA 1.208 62.514 61.300 0.011 0.000 1.334 121 I CB -0.379 37.632 38.000 0.019 0.000 1.040 121 I HN 0.199 nan 8.210 nan 0.000 0.405 122 N N 1.031 119.753 118.700 0.036 0.000 2.149 122 N HA -0.168 4.661 4.740 0.148 0.000 0.188 122 N C 1.562 177.104 175.510 0.052 0.000 1.019 122 N CA 1.240 54.335 53.050 0.074 0.000 0.857 122 N CB -0.633 37.914 38.487 0.099 0.000 0.997 122 N HN 0.368 nan 8.380 nan 0.000 0.426 123 N N 0.396 119.112 118.700 0.027 0.000 2.069 123 N HA -0.091 4.738 4.740 0.148 0.000 0.191 123 N C 1.662 177.150 175.510 -0.036 0.000 1.031 123 N CA 1.306 54.362 53.050 0.009 0.000 0.852 123 N CB -0.841 37.652 38.487 0.010 0.000 1.018 123 N HN 0.266 nan 8.380 nan 0.000 0.423 124 T N 1.820 116.345 114.554 -0.048 0.000 2.777 124 T HA 0.019 4.458 4.350 0.148 0.000 0.266 124 T C 2.116 176.707 174.700 -0.181 0.000 1.040 124 T CA 0.628 62.672 62.100 -0.094 0.000 1.141 124 T CB -0.243 68.588 68.868 -0.062 0.000 0.868 124 T HN 0.141 nan 8.240 nan 0.000 0.444 125 L N 0.732 121.858 121.223 -0.161 0.000 2.141 125 L HA -0.093 4.336 4.340 0.148 0.000 0.209 125 L C 2.891 179.479 176.870 -0.469 0.000 1.094 125 L CA 1.064 55.730 54.840 -0.289 0.000 0.763 125 L CB -1.045 40.901 42.059 -0.189 0.000 0.908 125 L HN 0.287 nan 8.230 nan 0.000 0.437 126 T N -0.857 113.558 114.554 -0.232 0.000 2.746 126 T HA -0.221 4.217 4.350 0.148 0.000 0.267 126 T C 2.040 176.588 174.700 -0.253 0.000 1.039 126 T CA 1.369 63.396 62.100 -0.122 0.000 1.142 126 T CB -0.144 68.766 68.868 0.070 0.000 0.866 126 T HN 0.140 nan 8.240 nan 0.000 0.444 127 R N 1.420 121.753 120.500 -0.279 0.000 2.092 127 R HA 0.171 4.600 4.340 0.148 0.000 0.231 127 R C 2.381 178.402 176.300 -0.465 0.000 1.119 127 R CA 1.402 57.289 56.100 -0.354 0.000 0.970 127 R CB -0.826 29.334 30.300 -0.234 0.000 0.864 127 R HN 0.327 nan 8.270 nan 0.000 0.440 128 A N 0.070 122.528 122.820 -0.605 0.000 1.972 128 A HA -0.205 4.204 4.320 0.148 0.000 0.219 128 A C 1.886 178.929 177.584 -0.901 0.000 1.169 128 A CA 2.010 53.447 52.037 -1.000 0.000 0.635 128 A CB -0.735 17.174 19.000 -1.819 0.000 0.810 128 A HN 0.536 nan 8.150 nan 0.000 0.446 129 D N -1.107 118.927 120.400 -0.610 0.000 2.103 129 D HA -0.133 4.596 4.640 0.148 0.000 0.199 129 D C 2.123 178.375 176.300 -0.080 0.000 0.978 129 D CA 1.383 55.259 54.000 -0.207 0.000 0.829 129 D CB -0.162 40.534 40.800 -0.174 0.000 0.981 129 D HN 0.550 nan 8.370 nan 0.000 0.464 130 Q N -0.232 119.439 119.800 -0.216 0.000 2.096 130 Q HA -0.147 4.282 4.340 0.148 0.000 0.204 130 Q C 2.335 178.251 176.000 -0.140 0.000 0.982 130 Q CA 1.284 56.942 55.803 -0.242 0.000 0.850 130 Q CB -0.078 28.224 28.738 -0.726 0.000 0.901 130 Q HN 0.449 nan 8.270 nan 0.000 0.422 131 I N 0.317 120.743 120.570 -0.240 0.000 2.113 131 I HA -0.340 3.919 4.170 0.148 0.000 0.238 131 I C 2.678 178.821 176.117 0.043 0.000 1.070 131 I CA 1.424 62.677 61.300 -0.078 0.000 1.332 131 I CB -0.394 37.516 38.000 -0.149 0.000 1.044 131 I HN 0.274 nan 8.210 nan 0.000 0.402 132 Q N 0.481 120.301 119.800 0.033 0.000 2.062 132 Q HA -0.290 4.138 4.340 0.148 0.000 0.209 132 Q C 2.245 178.386 176.000 0.235 0.000 0.996 132 Q CA 2.393 58.276 55.803 0.133 0.000 0.859 132 Q CB -0.360 28.475 28.738 0.162 0.000 0.920 132 Q HN 0.656 nan 8.270 nan 0.000 0.415 133 W N 0.906 122.262 121.300 0.093 0.000 2.354 133 W HA -0.194 4.556 4.660 0.149 0.000 0.315 133 W C 2.390 178.974 176.519 0.108 0.000 1.206 133 W CA 2.021 59.448 57.345 0.137 0.000 1.290 133 W CB -0.573 28.969 29.460 0.137 0.000 1.152 133 W HN 0.371 nan 8.180 nan 0.000 0.489 134 S N 0.327 116.194 115.700 0.279 0.000 2.440 134 S HA -0.243 4.316 4.470 0.148 0.000 0.238 134 S C 1.269 175.894 174.600 0.042 0.000 1.010 134 S CA 1.616 59.915 58.200 0.166 0.000 0.972 134 S CB -0.704 62.674 63.200 0.298 0.000 0.774 134 S HN 0.459 nan 8.310 nan 0.000 0.501 135 E N 0.658 120.883 120.200 0.042 0.000 2.502 135 E HA 0.249 4.688 4.350 0.148 0.000 0.194 135 E C 1.398 177.975 176.600 -0.039 0.000 1.062 135 E CA 0.240 56.645 56.400 0.009 0.000 0.867 135 E CB -0.186 29.534 29.700 0.033 0.000 0.888 135 E HN 0.757 nan 8.360 nan 0.000 0.510 136 G N 0.611 109.343 108.800 -0.114 0.000 2.213 136 G HA2 -0.331 3.718 3.960 0.148 0.000 0.236 136 G HA3 -0.331 3.718 3.960 0.148 0.000 0.236 136 G C 0.581 175.383 174.900 -0.164 0.000 0.991 136 G CA 0.202 45.189 45.100 -0.190 0.000 0.629 136 G HN 0.434 nan 8.290 nan 0.000 0.517 137 K N 0.105 120.486 120.400 -0.031 0.000 2.448 137 K HA 0.597 5.005 4.320 0.148 0.000 0.278 137 K C 0.188 176.853 176.600 0.108 0.000 1.009 137 K CA 0.753 57.093 56.287 0.088 0.000 0.995 137 K CB 0.100 32.734 32.500 0.224 0.000 0.917 137 K HN 0.594 nan 8.250 nan 0.000 0.481 138 N N 1.462 120.171 118.700 0.016 0.000 2.432 138 N HA 0.525 5.354 4.740 0.148 0.000 0.292 138 N C -2.784 172.418 175.510 -0.514 0.000 1.193 138 N CA -1.888 51.091 53.050 -0.118 0.000 0.878 138 N CB 1.759 40.170 38.487 -0.126 0.000 1.252 138 N HN 0.388 nan 8.380 nan 0.000 0.520 139 P HA 0.148 nan 4.420 nan 0.000 0.268 139 P C 0.641 177.732 177.300 -0.348 0.000 1.204 139 P CA 0.525 63.071 63.100 -0.924 0.000 0.768 139 P CB 0.651 32.056 31.700 -0.493 0.000 0.842 140 G N 2.102 110.771 108.800 -0.218 0.000 2.308 140 G HA2 -0.196 3.853 3.960 0.148 0.000 0.221 140 G HA3 -0.196 3.853 3.960 0.148 0.000 0.221 140 G C -0.129 174.749 174.900 -0.037 0.000 1.032 140 G CA -0.235 44.816 45.100 -0.082 0.000 0.623 140 G HN 0.525 nan 8.290 nan 0.000 0.506 141 D N 2.494 122.868 120.400 -0.044 0.000 2.423 141 D HA 0.503 5.231 4.640 0.148 0.000 0.238 141 D C 0.930 177.273 176.300 0.071 0.000 1.142 141 D CA 0.951 54.964 54.000 0.021 0.000 0.884 141 D CB 0.391 41.217 40.800 0.042 0.000 1.199 141 D HN 0.899 nan 8.370 nan 0.000 0.438 142 E N 0.311 120.544 120.200 0.055 0.000 2.452 142 E HA 0.406 4.845 4.350 0.148 0.000 0.261 142 E C 1.430 178.079 176.600 0.081 0.000 0.987 142 E CA 0.040 56.475 56.400 0.057 0.000 0.926 142 E CB -0.160 29.562 29.700 0.037 0.000 0.934 142 E HN 0.805 nan 8.360 nan 0.000 0.452 143 G N 0.564 109.409 108.800 0.075 0.000 2.253 143 G HA2 -0.301 3.748 3.960 0.148 0.000 0.251 143 G HA3 -0.301 3.748 3.960 0.148 0.000 0.251 143 G C 0.460 175.404 174.900 0.074 0.000 0.998 143 G CA 0.439 45.577 45.100 0.062 0.000 0.621 143 G HN 1.391 nan 8.290 nan 0.000 0.524 144 Y N 1.827 122.129 120.300 0.003 0.000 2.729 144 Y HA 0.374 5.013 4.550 0.148 0.000 0.331 144 Y C 0.615 176.479 175.900 -0.061 0.000 1.208 144 Y CA 0.377 58.482 58.100 0.008 0.000 1.521 144 Y CB 0.606 39.090 38.460 0.040 0.000 1.233 144 Y HN 0.188 nan 8.280 nan 0.000 0.539 145 V N 6.464 126.038 119.914 -0.567 0.000 2.427 145 V HA 0.107 4.316 4.120 0.148 0.000 0.286 145 V C -0.370 175.255 176.094 -0.783 0.000 1.034 145 V CA -0.994 60.905 62.300 -0.668 0.000 0.893 145 V CB 1.584 32.782 31.823 -1.042 0.000 0.982 145 V HN 0.666 nan 8.190 nan 0.000 0.452 146 D N 3.104 123.273 120.400 -0.386 0.000 2.422 146 D HA 0.227 4.956 4.640 0.148 0.000 0.227 146 D C 0.468 176.620 176.300 -0.246 0.000 1.190 146 D CA -0.125 53.785 54.000 -0.150 0.000 0.905 146 D CB 0.381 41.213 40.800 0.053 0.000 1.034 146 D HN 0.375 nan 8.370 nan 0.000 0.507 147 F N 1.919 121.752 119.950 -0.195 0.000 2.661 147 F HA 0.139 4.755 4.527 0.147 0.000 0.298 147 F C 1.015 176.606 175.800 -0.349 0.000 1.137 147 F CA 0.140 57.953 58.000 -0.312 0.000 1.454 147 F CB -0.172 38.551 39.000 -0.462 0.000 1.103 147 F HN 0.320 nan 8.300 nan 0.000 0.577 148 F N 0.931 120.963 119.950 0.136 0.000 2.640 148 F HA 0.390 5.005 4.527 0.147 0.000 0.354 148 F C 0.821 176.663 175.800 0.070 0.000 1.213 148 F CA -0.812 57.243 58.000 0.091 0.000 1.314 148 F CB -0.742 38.299 39.000 0.068 0.000 1.679 148 F HN -0.190 nan 8.300 nan 0.000 0.622 149 A N 2.898 125.820 122.820 0.171 0.000 2.409 149 A HA 0.490 4.898 4.320 0.148 0.000 0.262 149 A C -2.136 175.534 177.584 0.143 0.000 1.113 149 A CA -1.517 50.602 52.037 0.136 0.000 0.790 149 A CB -0.124 18.936 19.000 0.100 0.000 1.046 149 A HN 0.190 nan 8.150 nan 0.000 0.496 150 P HA 0.305 nan 4.420 nan 0.000 0.272 150 P C -0.771 176.585 177.300 0.093 0.000 1.223 150 P CA 0.223 63.384 63.100 0.103 0.000 0.784 150 P CB 0.548 32.297 31.700 0.081 0.000 0.923 151 I N 1.291 121.898 120.570 0.061 0.000 2.406 151 I HA 0.261 4.520 4.170 0.148 0.000 0.290 151 I C -0.128 175.985 176.117 -0.008 0.000 0.999 151 I CA -1.148 60.177 61.300 0.042 0.000 1.124 151 I CB 1.990 40.003 38.000 0.022 0.000 1.289 151 I HN -0.042 nan 8.210 nan 0.000 0.441 152 V N 5.554 125.462 119.914 -0.010 0.000 2.407 152 V HA 0.636 4.845 4.120 0.148 0.000 0.278 152 V C 0.419 176.433 176.094 -0.133 0.000 1.037 152 V CA -0.390 61.875 62.300 -0.059 0.000 0.900 152 V CB 1.367 33.117 31.823 -0.121 0.000 0.983 152 V HN 0.841 nan 8.190 nan 0.000 0.459 153 A N 3.297 126.013 122.820 -0.173 0.000 2.337 153 A HA 0.633 5.041 4.320 0.148 0.000 0.329 153 A C -0.510 176.764 177.584 -0.518 0.000 1.146 153 A CA -0.574 51.286 52.037 -0.295 0.000 0.800 153 A CB 1.096 19.974 19.000 -0.203 0.000 1.220 153 A HN 0.757 nan 8.150 nan 0.000 0.472 154 D N 2.216 122.296 120.400 -0.534 0.000 2.336 154 D HA 0.452 5.181 4.640 0.148 0.000 0.249 154 D C 0.660 176.729 176.300 -0.385 0.000 1.213 154 D CA 0.454 54.061 54.000 -0.656 0.000 0.870 154 D CB 1.217 41.957 40.800 -0.101 0.000 1.076 154 D HN 0.466 nan 8.370 nan 0.000 0.483 155 A N 4.410 126.895 122.820 -0.559 0.000 2.423 155 A HA 0.162 4.571 4.320 0.148 0.000 0.246 155 A C 1.071 178.465 177.584 -0.316 0.000 1.278 155 A CA -0.057 51.698 52.037 -0.471 0.000 0.903 155 A CB -0.156 18.169 19.000 -1.126 0.000 0.997 155 A HN 0.666 nan 8.150 nan 0.000 0.510 156 E N -1.277 118.802 120.200 -0.202 0.000 3.304 156 E HA -0.334 4.104 4.350 0.148 0.000 0.365 156 E C 1.012 177.518 176.600 -0.157 0.000 1.512 156 E CA 1.511 57.799 56.400 -0.186 0.000 1.642 156 E CB -1.627 27.805 29.700 -0.446 0.000 1.738 156 E HN 0.923 nan 8.360 nan 0.000 0.483 157 A N 0.784 123.471 122.820 -0.222 0.000 2.500 157 A HA 0.510 4.919 4.320 0.148 0.000 0.267 157 A C 1.300 178.905 177.584 0.036 0.000 1.290 157 A CA 1.502 53.501 52.037 -0.063 0.000 0.928 157 A CB 0.155 19.086 19.000 -0.115 0.000 1.066 157 A HN 1.306 nan 8.150 nan 0.000 0.516 158 G N -1.456 107.377 108.800 0.055 0.000 2.176 158 G HA2 -0.243 3.806 3.960 0.148 0.000 0.253 158 G HA3 -0.243 3.806 3.960 0.148 0.000 0.253 158 G C 0.357 175.458 174.900 0.335 0.000 0.979 158 G CA -0.163 45.125 45.100 0.312 0.000 0.641 158 G HN 0.999 nan 8.290 nan 0.000 0.530 159 F N -1.247 118.701 119.950 -0.002 0.000 2.969 159 F HA 0.083 4.599 4.527 -0.018 0.000 0.273 159 F C 1.688 177.480 175.800 -0.013 0.000 0.986 159 F CA 2.121 60.097 58.000 -0.040 0.000 0.926 159 F CB -1.391 37.572 39.000 -0.062 0.000 0.887 159 F HN 1.836 nan 8.300 nan 0.000 0.816 160 G N -1.077 107.774 108.800 0.086 0.000 2.253 160 G HA2 0.418 4.467 3.960 0.148 0.000 0.190 160 G HA3 0.418 4.467 3.960 0.148 0.000 0.190 160 G C 0.319 175.247 174.900 0.047 0.000 1.274 160 G CA -0.156 44.981 45.100 0.061 0.000 1.275 160 G HN 0.993 nan 8.290 nan 0.000 0.518 161 G N -1.024 107.803 108.800 0.044 0.000 2.509 161 G HA2 0.612 4.661 3.960 0.148 0.000 0.269 161 G HA3 0.612 4.661 3.960 0.148 0.000 0.269 161 G C 1.624 176.541 174.900 0.027 0.000 1.416 161 G CA 1.614 46.728 45.100 0.023 0.000 1.052 161 G HN 1.858 nan 8.290 nan 0.000 0.542 162 V N -1.568 118.343 119.914 -0.005 0.000 2.515 162 V HA -0.041 4.168 4.120 0.148 0.000 0.250 162 V C 2.554 178.662 176.094 0.023 0.000 1.058 162 V CA 1.391 63.681 62.300 -0.018 0.000 1.064 162 V CB -0.860 30.923 31.823 -0.065 0.000 0.675 162 V HN 0.505 nan 8.190 nan 0.000 0.461 163 L N 0.660 121.892 121.223 0.016 0.000 2.093 163 L HA -0.105 4.324 4.340 0.148 0.000 0.208 163 L C 2.563 179.525 176.870 0.154 0.000 1.085 163 L CA 2.223 57.099 54.840 0.060 0.000 0.755 163 L CB -0.856 41.210 42.059 0.011 0.000 0.904 163 L HN 0.379 nan 8.230 nan 0.000 0.435 164 N N 0.173 118.946 118.700 0.122 0.000 2.166 164 N HA -0.152 4.677 4.740 0.148 0.000 0.186 164 N C 1.873 177.506 175.510 0.205 0.000 1.019 164 N CA 1.385 54.525 53.050 0.150 0.000 0.856 164 N CB -0.165 38.413 38.487 0.151 0.000 0.993 164 N HN 0.314 nan 8.380 nan 0.000 0.426 165 A N 0.302 123.252 122.820 0.217 0.000 1.872 165 A HA -0.064 4.345 4.320 0.148 0.000 0.214 165 A C 1.954 179.681 177.584 0.238 0.000 1.187 165 A CA 0.684 52.896 52.037 0.292 0.000 0.614 165 A CB -0.989 18.081 19.000 0.116 0.000 0.826 165 A HN 0.304 nan 8.150 nan 0.000 0.442 166 F N 1.187 121.142 119.950 0.008 0.000 2.045 166 F HA -0.286 4.320 4.527 0.132 0.000 0.297 166 F C 2.346 178.159 175.800 0.021 0.000 1.114 166 F CA 2.544 60.533 58.000 -0.018 0.000 1.207 166 F CB -0.143 38.828 39.000 -0.050 0.000 0.964 166 F HN 0.241 nan 8.300 nan 0.000 0.486 167 E N 0.015 120.285 120.200 0.117 0.000 2.077 167 E HA -0.193 4.246 4.350 0.148 0.000 0.193 167 E C 2.230 178.810 176.600 -0.033 0.000 0.989 167 E CA 1.185 57.582 56.400 -0.004 0.000 0.800 167 E CB -0.895 28.856 29.700 0.085 0.000 0.746 167 E HN 0.413 nan 8.360 nan 0.000 0.452 168 L N 0.608 121.862 121.223 0.052 0.000 2.046 168 L HA -0.129 4.300 4.340 0.148 0.000 0.208 168 L C 2.349 179.238 176.870 0.031 0.000 1.077 168 L CA 1.538 56.405 54.840 0.045 0.000 0.747 168 L CB -0.651 41.487 42.059 0.132 0.000 0.896 168 L HN 0.094 nan 8.230 nan 0.000 0.432 169 M N -0.429 119.228 119.600 0.096 0.000 2.108 169 M HA -0.231 4.338 4.480 0.148 0.000 0.261 169 M C 2.177 178.424 176.300 -0.089 0.000 1.066 169 M CA 1.844 57.181 55.300 0.062 0.000 1.107 169 M CB -0.336 32.317 32.600 0.088 0.000 1.356 169 M HN 0.136 nan 8.290 nan 0.000 0.406 170 K N -0.682 119.601 120.400 -0.195 0.000 2.097 170 K HA -0.038 4.371 4.320 0.148 0.000 0.205 170 K C 1.951 178.442 176.600 -0.181 0.000 1.050 170 K CA 1.302 57.444 56.287 -0.243 0.000 0.938 170 K CB -0.362 31.941 32.500 -0.329 0.000 0.718 170 K HN 0.451 nan 8.250 nan 0.000 0.442 171 A N 1.003 123.747 122.820 -0.127 0.000 1.930 171 A HA -0.149 4.260 4.320 0.148 0.000 0.217 171 A C 2.067 179.593 177.584 -0.098 0.000 1.175 171 A CA 1.261 53.237 52.037 -0.102 0.000 0.627 171 A CB -0.310 18.642 19.000 -0.079 0.000 0.815 171 A HN 0.116 nan 8.150 nan 0.000 0.443 172 M N -0.411 119.137 119.600 -0.087 0.000 2.117 172 M HA -0.059 4.509 4.480 0.148 0.000 0.262 172 M C 2.150 178.399 176.300 -0.086 0.000 1.065 172 M CA 1.382 56.636 55.300 -0.077 0.000 1.114 172 M CB -1.167 31.397 32.600 -0.061 0.000 1.361 172 M HN 0.426 nan 8.290 nan 0.000 0.408 173 I N -0.486 120.013 120.570 -0.118 0.000 2.286 173 I HA -0.253 4.006 4.170 0.148 0.000 0.245 173 I C 2.416 178.388 176.117 -0.243 0.000 1.104 173 I CA 1.080 62.285 61.300 -0.157 0.000 1.397 173 I CB -0.394 37.491 38.000 -0.192 0.000 1.072 173 I HN 0.361 nan 8.210 nan 0.000 0.417 174 E N 1.345 121.367 120.200 -0.297 0.000 2.110 174 E HA -0.204 4.235 4.350 0.148 0.000 0.193 174 E C 2.114 178.663 176.600 -0.085 0.000 0.988 174 E CA 1.216 57.459 56.400 -0.263 0.000 0.804 174 E CB 0.007 29.596 29.700 -0.185 0.000 0.745 174 E HN 0.472 nan 8.360 nan 0.000 0.458 175 A N -0.150 122.628 122.820 -0.071 0.000 2.206 175 A HA 0.203 4.612 4.320 0.148 0.000 0.211 175 A C 1.544 179.122 177.584 -0.010 0.000 1.158 175 A CA 0.914 52.932 52.037 -0.031 0.000 0.761 175 A CB -0.352 18.625 19.000 -0.038 0.000 0.801 175 A HN 0.452 nan 8.150 nan 0.000 0.473 176 G N -1.923 106.867 108.800 -0.017 0.000 2.164 176 G HA2 0.199 4.248 3.960 0.148 0.000 0.212 176 G HA3 0.199 4.248 3.960 0.148 0.000 0.212 176 G C 0.202 175.109 174.900 0.013 0.000 1.031 176 G CA 0.159 45.266 45.100 0.012 0.000 0.730 176 G HN 1.449 nan 8.290 nan 0.000 0.501 177 A N -0.409 122.404 122.820 -0.012 0.000 2.322 177 A HA 0.844 5.253 4.320 0.148 0.000 0.269 177 A C 1.286 178.873 177.584 0.005 0.000 1.094 177 A CA 0.828 52.859 52.037 -0.011 0.000 0.807 177 A CB 0.909 19.886 19.000 -0.037 0.000 1.047 177 A HN 0.914 nan 8.150 nan 0.000 0.487 178 S N 0.145 115.852 115.700 0.012 0.000 2.514 178 S HA 0.357 4.916 4.470 0.148 0.000 0.223 178 S C 0.806 175.418 174.600 0.020 0.000 1.046 178 S CA 0.484 58.699 58.200 0.025 0.000 0.914 178 S CB 0.465 63.687 63.200 0.036 0.000 0.807 178 S HN 1.233 nan 8.310 nan 0.000 0.497 179 G N 0.653 109.449 108.800 -0.007 0.000 2.612 179 G HA2 0.639 4.688 3.960 0.148 0.000 0.298 179 G HA3 0.639 4.688 3.960 0.148 0.000 0.298 179 G C -1.714 173.188 174.900 0.003 0.000 1.336 179 G CA -0.467 44.633 45.100 0.000 0.000 0.953 179 G HN 0.103 nan 8.290 nan 0.000 0.482 180 V N 1.251 121.202 119.914 0.062 0.000 2.851 180 V HA 0.543 4.752 4.120 0.148 0.000 0.307 180 V C -0.992 175.188 176.094 0.144 0.000 1.129 180 V CA -0.961 61.346 62.300 0.011 0.000 0.932 180 V CB 2.122 33.968 31.823 0.038 0.000 1.024 180 V HN 1.195 nan 8.190 nan 0.000 0.426 181 H N 1.838 120.943 119.070 0.060 0.000 2.569 181 H HA 0.847 5.493 4.556 0.149 0.000 0.357 181 H C -1.836 173.466 175.328 -0.042 0.000 1.153 181 H CA -1.208 54.956 56.048 0.194 0.000 1.193 181 H CB 1.546 31.556 29.762 0.414 0.000 1.602 181 H HN 0.350 nan 8.280 nan 0.000 0.523 182 F N 0.901 121.007 119.950 0.259 0.000 2.529 182 F HA 0.272 4.871 4.527 0.119 0.000 0.320 182 F C 0.014 175.846 175.800 0.053 0.000 1.118 182 F CA -0.883 57.183 58.000 0.110 0.000 0.915 182 F CB 2.146 41.156 39.000 0.017 0.000 1.161 182 F HN 0.803 nan 8.300 nan 0.000 0.445 183 E N 0.977 121.265 120.200 0.148 0.000 2.227 183 E HA 0.316 4.754 4.350 0.148 0.000 0.268 183 E C -0.779 175.805 176.600 -0.026 0.000 0.990 183 E CA -0.728 55.671 56.400 -0.002 0.000 0.856 183 E CB 1.653 31.304 29.700 -0.082 0.000 1.159 183 E HN 0.594 nan 8.360 nan 0.000 0.401 184 D N 1.199 121.571 120.400 -0.048 0.000 2.395 184 D HA -0.040 4.689 4.640 0.148 0.000 0.226 184 D C 0.230 176.508 176.300 -0.036 0.000 1.146 184 D CA -0.138 53.847 54.000 -0.026 0.000 0.830 184 D CB -0.078 40.770 40.800 0.080 0.000 0.958 184 D HN 0.558 nan 8.370 nan 0.000 0.501 185 Q N -0.627 119.133 119.800 -0.068 0.000 2.166 185 Q HA 0.462 4.891 4.340 0.148 0.000 0.226 185 Q C -0.756 175.184 176.000 -0.101 0.000 0.989 185 Q CA -1.173 54.575 55.803 -0.092 0.000 0.966 185 Q CB 1.336 30.010 28.738 -0.106 0.000 1.173 185 Q HN 0.081 nan 8.270 nan 0.000 0.509 186 L N 1.335 122.484 121.223 -0.123 0.000 2.637 186 L HA 0.448 4.877 4.340 0.148 0.000 0.241 186 L C 0.523 177.315 176.870 -0.130 0.000 1.398 186 L CA 0.099 54.865 54.840 -0.124 0.000 0.895 186 L CB 0.286 42.276 42.059 -0.115 0.000 1.183 186 L HN 0.918 nan 8.230 nan 0.000 0.497 187 A N 0.546 123.285 122.820 -0.136 0.000 1.971 187 A HA -0.292 4.117 4.320 0.148 0.000 0.222 187 A C 2.286 179.803 177.584 -0.112 0.000 1.182 187 A CA 2.319 54.283 52.037 -0.122 0.000 0.649 187 A CB -0.713 18.208 19.000 -0.132 0.000 0.818 187 A HN 0.831 nan 8.150 nan 0.000 0.458 188 S N -1.053 114.570 115.700 -0.128 0.000 2.441 188 S HA -0.077 4.482 4.470 0.148 0.000 0.242 188 S C 0.673 175.245 174.600 -0.047 0.000 1.018 188 S CA 1.323 59.463 58.200 -0.100 0.000 0.988 188 S CB -0.704 62.437 63.200 -0.100 0.000 0.778 188 S HN 0.556 nan 8.310 nan 0.000 0.498 189 V N 1.860 121.752 119.914 -0.036 0.000 2.326 189 V HA 0.397 4.606 4.120 0.148 0.000 0.254 189 V C -0.171 175.926 176.094 0.004 0.000 1.022 189 V CA -0.825 61.494 62.300 0.032 0.000 1.074 189 V CB 0.294 32.196 31.823 0.131 0.000 1.305 189 V HN 0.349 nan 8.190 nan 0.000 0.506 190 K N 2.766 123.163 120.400 -0.005 0.000 2.285 190 K HA 0.354 4.763 4.320 0.148 0.000 0.286 190 K C 0.200 176.826 176.600 0.044 0.000 1.072 190 K CA -0.481 55.800 56.287 -0.010 0.000 0.913 190 K CB 0.776 33.262 32.500 -0.023 0.000 1.067 190 K HN 0.474 nan 8.250 nan 0.000 0.479 191 K N 3.703 124.148 120.400 0.074 0.000 2.350 191 K HA 0.096 4.505 4.320 0.148 0.000 0.279 191 K C -0.940 175.695 176.600 0.057 0.000 1.027 191 K CA -0.553 55.800 56.287 0.111 0.000 0.969 191 K CB 0.544 33.147 32.500 0.172 0.000 0.954 191 K HN 0.635 nan 8.250 nan 0.000 0.474 192 C N 2.587 121.915 119.300 0.047 0.000 2.354 192 C HA 0.865 5.414 4.460 0.148 0.000 0.381 192 C C 0.508 175.514 174.990 0.026 0.000 1.240 192 C CA 0.504 59.540 59.018 0.030 0.000 2.089 192 C CB 0.534 28.288 27.740 0.023 0.000 2.234 192 C HN 1.116 nan 8.230 nan 0.000 0.544 193 G N -1.121 107.691 108.800 0.020 0.000 2.757 193 G HA2 0.152 4.201 3.960 0.148 0.000 0.638 193 G HA3 0.152 4.201 3.960 0.148 0.000 0.638 193 G C 0.209 175.118 174.900 0.016 0.000 1.344 193 G CA 0.424 45.534 45.100 0.016 0.000 0.855 193 G HN 1.687 nan 8.290 nan 0.000 0.537 194 H N -1.463 117.615 119.070 0.013 0.000 2.290 194 H HA 0.438 5.083 4.556 0.148 0.000 0.298 194 H C 2.903 178.241 175.328 0.016 0.000 1.087 194 H CA 4.002 60.057 56.048 0.012 0.000 1.291 194 H CB -0.421 29.347 29.762 0.010 0.000 1.369 194 H HN 2.388 nan 8.280 nan 0.000 0.492 195 M N 1.388 120.999 119.600 0.018 0.000 3.436 195 M HA 0.596 5.165 4.480 0.148 0.000 0.240 195 M C 1.101 177.423 176.300 0.037 0.000 1.469 195 M CA 0.427 55.741 55.300 0.024 0.000 1.622 195 M CB -1.537 31.075 32.600 0.020 0.000 1.098 195 M HN 1.280 nan 8.290 nan 0.000 0.568 196 G N -1.011 107.810 108.800 0.035 0.000 2.677 196 G HA2 0.960 5.008 3.960 0.148 0.000 0.283 196 G HA3 0.960 5.008 3.960 0.148 0.000 0.283 196 G C 0.276 175.191 174.900 0.025 0.000 1.221 196 G CA 0.177 45.303 45.100 0.044 0.000 0.851 196 G HN 2.294 nan 8.290 nan 0.000 0.504 197 G N -1.025 107.785 108.800 0.016 0.000 2.352 197 G HA2 0.139 4.188 3.960 0.148 0.000 0.324 197 G HA3 0.139 4.188 3.960 0.148 0.000 0.324 197 G C -0.703 174.179 174.900 -0.031 0.000 1.249 197 G CA -0.259 44.836 45.100 -0.008 0.000 1.053 197 G HN 0.675 nan 8.290 nan 0.000 0.492 198 K N -0.471 119.898 120.400 -0.052 0.000 2.295 198 K HA 0.485 4.894 4.320 0.148 0.000 0.270 198 K C -0.088 176.438 176.600 -0.124 0.000 1.011 198 K CA -0.237 55.999 56.287 -0.085 0.000 0.953 198 K CB 1.433 33.882 32.500 -0.085 0.000 0.956 198 K HN 0.416 nan 8.250 nan 0.000 0.477 199 V N 4.600 124.400 119.914 -0.191 0.000 2.459 199 V HA 0.293 4.502 4.120 0.148 0.000 0.295 199 V C 0.105 176.072 176.094 -0.212 0.000 1.029 199 V CA -0.877 61.247 62.300 -0.294 0.000 0.874 199 V CB 1.184 32.635 31.823 -0.620 0.000 0.985 199 V HN 0.580 nan 8.190 nan 0.000 0.438 200 L N 4.535 125.664 121.223 -0.156 0.000 2.439 200 L HA 0.655 5.084 4.340 0.148 0.000 0.259 200 L C 0.108 176.926 176.870 -0.085 0.000 1.129 200 L CA -0.692 54.091 54.840 -0.095 0.000 0.803 200 L CB 1.648 43.675 42.059 -0.053 0.000 1.161 200 L HN 0.620 nan 8.230 nan 0.000 0.462 201 V N -1.180 118.708 119.914 -0.044 0.000 2.975 201 V HA 0.584 4.793 4.120 0.148 0.000 0.318 201 V C -2.531 173.570 176.094 0.013 0.000 1.077 201 V CA -2.589 59.700 62.300 -0.019 0.000 1.000 201 V CB 1.015 32.826 31.823 -0.020 0.000 1.066 201 V HN 0.515 nan 8.190 nan 0.000 0.452 202 P HA 0.179 nan 4.420 nan 0.000 0.266 202 P C 1.016 178.349 177.300 0.055 0.000 1.195 202 P CA 0.281 63.397 63.100 0.026 0.000 0.768 202 P CB 0.386 32.094 31.700 0.013 0.000 0.838 203 T N 1.792 116.391 114.554 0.075 0.000 2.714 203 T HA -0.255 4.184 4.350 0.148 0.000 0.268 203 T C 1.745 176.511 174.700 0.110 0.000 1.036 203 T CA 1.413 63.595 62.100 0.137 0.000 1.148 203 T CB -0.350 68.560 68.868 0.070 0.000 0.856 203 T HN 0.469 nan 8.240 nan 0.000 0.462 204 R N 0.762 121.290 120.500 0.047 0.000 2.096 204 R HA -0.141 4.288 4.340 0.148 0.000 0.240 204 R C 2.382 178.671 176.300 -0.018 0.000 1.139 204 R CA 1.845 57.951 56.100 0.010 0.000 0.952 204 R CB -0.119 30.184 30.300 0.005 0.000 0.854 204 R HN 0.544 nan 8.270 nan 0.000 0.436 205 E N -0.572 119.622 120.200 -0.009 0.000 2.152 205 E HA -0.111 4.328 4.350 0.148 0.000 0.192 205 E C 1.924 178.484 176.600 -0.066 0.000 0.983 205 E CA 0.765 57.144 56.400 -0.034 0.000 0.818 205 E CB -0.011 29.677 29.700 -0.019 0.000 0.758 205 E HN 0.417 nan 8.360 nan 0.000 0.467 206 A N 1.176 123.968 122.820 -0.047 0.000 1.877 206 A HA -0.157 4.252 4.320 0.148 0.000 0.216 206 A C 2.508 179.944 177.584 -0.248 0.000 1.186 206 A CA 1.260 53.207 52.037 -0.151 0.000 0.620 206 A CB -0.750 18.176 19.000 -0.123 0.000 0.822 206 A HN 0.114 nan 8.150 nan 0.000 0.443 207 V N -0.114 119.696 119.914 -0.174 0.000 2.407 207 V HA -0.232 3.977 4.120 0.148 0.000 0.248 207 V C 3.023 178.918 176.094 -0.332 0.000 1.055 207 V CA 1.797 63.897 62.300 -0.334 0.000 1.049 207 V CB -1.209 30.384 31.823 -0.382 0.000 0.662 207 V HN 0.627 nan 8.190 nan 0.000 0.455 208 A N -0.151 122.544 122.820 -0.209 0.000 1.902 208 A HA -0.202 4.207 4.320 0.148 0.000 0.217 208 A C 2.313 179.793 177.584 -0.175 0.000 1.181 208 A CA 1.639 53.581 52.037 -0.159 0.000 0.623 208 A CB -0.348 18.590 19.000 -0.104 0.000 0.818 208 A HN 0.459 nan 8.150 nan 0.000 0.443 209 K N -0.185 120.092 120.400 -0.205 0.000 2.025 209 K HA -0.013 4.396 4.320 0.148 0.000 0.207 209 K C 1.957 178.310 176.600 -0.412 0.000 1.049 209 K CA 1.114 57.231 56.287 -0.282 0.000 0.933 209 K CB -0.697 31.642 32.500 -0.268 0.000 0.714 209 K HN 0.528 nan 8.250 nan 0.000 0.438 210 L N 0.985 121.988 121.223 -0.367 0.000 2.042 210 L HA -0.200 4.229 4.340 0.148 0.000 0.210 210 L C 2.526 179.297 176.870 -0.165 0.000 1.076 210 L CA 1.491 56.153 54.840 -0.297 0.000 0.749 210 L CB -0.911 41.023 42.059 -0.207 0.000 0.893 210 L HN 0.191 nan 8.230 nan 0.000 0.432 211 T N -0.258 114.218 114.554 -0.130 0.000 2.746 211 T HA -0.167 4.272 4.350 0.148 0.000 0.267 211 T C 2.029 176.732 174.700 0.006 0.000 1.039 211 T CA 1.263 63.389 62.100 0.043 0.000 1.142 211 T CB -0.259 68.639 68.868 0.050 0.000 0.866 211 T HN 0.458 nan 8.240 nan 0.000 0.444 212 A N 1.596 124.362 122.820 -0.089 0.000 1.892 212 A HA 0.011 4.420 4.320 0.148 0.000 0.218 212 A C 2.647 180.222 177.584 -0.014 0.000 1.188 212 A CA 2.113 54.122 52.037 -0.047 0.000 0.631 212 A CB -1.211 17.750 19.000 -0.064 0.000 0.822 212 A HN 0.524 nan 8.150 nan 0.000 0.447 213 A N -0.529 122.182 122.820 -0.181 0.000 1.877 213 A HA -0.164 4.245 4.320 0.148 0.000 0.216 213 A C 2.217 179.785 177.584 -0.027 0.000 1.186 213 A CA 2.057 53.997 52.037 -0.162 0.000 0.620 213 A CB -0.479 18.294 19.000 -0.378 0.000 0.822 213 A HN 0.520 nan 8.150 nan 0.000 0.443 214 R N -0.868 119.640 120.500 0.013 0.000 2.083 214 R HA -0.124 4.304 4.340 0.148 0.000 0.237 214 R C 1.983 178.325 176.300 0.069 0.000 1.137 214 R CA 1.607 57.756 56.100 0.083 0.000 0.951 214 R CB -0.611 29.787 30.300 0.164 0.000 0.851 214 R HN 0.423 nan 8.270 nan 0.000 0.434 215 L N 0.320 121.503 121.223 -0.068 0.000 2.013 215 L HA -0.138 4.291 4.340 0.148 0.000 0.212 215 L C 2.168 179.024 176.870 -0.024 0.000 1.073 215 L CA 2.322 56.962 54.840 -0.332 0.000 0.753 215 L CB -0.992 40.769 42.059 -0.497 0.000 0.890 215 L HN 0.311 nan 8.230 nan 0.000 0.432 216 A N -0.593 122.230 122.820 0.004 0.000 1.865 216 A HA -0.189 4.220 4.320 0.148 0.000 0.217 216 A C 2.473 179.982 177.584 -0.126 0.000 1.191 216 A CA 2.331 54.214 52.037 -0.257 0.000 0.623 216 A CB -1.395 17.312 19.000 -0.489 0.000 0.826 216 A HN 0.596 nan 8.150 nan 0.000 0.444 217 A N -0.044 122.748 122.820 -0.046 0.000 1.917 217 A HA -0.258 4.151 4.320 0.148 0.000 0.219 217 A C 1.766 179.384 177.584 0.056 0.000 1.182 217 A CA 2.132 54.178 52.037 0.016 0.000 0.633 217 A CB -0.696 18.343 19.000 0.065 0.000 0.819 217 A HN 0.527 nan 8.150 nan 0.000 0.448 218 D N -0.546 119.895 120.400 0.068 0.000 2.117 218 D HA -0.072 4.656 4.640 0.148 0.000 0.198 218 D C 2.020 178.392 176.300 0.120 0.000 0.982 218 D CA 1.268 55.350 54.000 0.136 0.000 0.828 218 D CB -0.506 40.436 40.800 0.237 0.000 0.967 218 D HN 0.212 nan 8.370 nan 0.000 0.464 219 V N 1.282 121.241 119.914 0.075 0.000 2.490 219 V HA -0.200 4.009 4.120 0.148 0.000 0.250 219 V C 2.294 178.422 176.094 0.056 0.000 1.061 219 V CA 1.110 63.452 62.300 0.069 0.000 1.064 219 V CB -0.254 31.619 31.823 0.082 0.000 0.670 219 V HN 0.219 nan 8.190 nan 0.000 0.461 220 M N -0.732 118.888 119.600 0.032 0.000 2.419 220 M HA 0.175 4.744 4.480 0.148 0.000 0.264 220 M C 1.695 178.084 176.300 0.148 0.000 1.082 220 M CA 1.295 56.642 55.300 0.079 0.000 1.119 220 M CB -0.957 31.630 32.600 -0.021 0.000 1.398 220 M HN 0.534 nan 8.290 nan 0.000 0.453 221 G N 2.385 111.258 108.800 0.121 0.000 2.171 221 G HA2 -0.192 3.856 3.960 0.148 0.000 0.238 221 G HA3 -0.192 3.856 3.960 0.148 0.000 0.238 221 G C 0.124 175.112 174.900 0.146 0.000 1.039 221 G CA 0.496 45.675 45.100 0.131 0.000 0.759 221 G HN 0.585 nan 8.290 nan 0.000 0.501 222 T N -2.026 112.617 114.554 0.149 0.000 2.861 222 T HA 0.737 5.176 4.350 0.148 0.000 0.287 222 T C -2.346 172.474 174.700 0.200 0.000 1.003 222 T CA -1.646 60.542 62.100 0.147 0.000 0.977 222 T CB 3.243 72.174 68.868 0.105 0.000 0.996 222 T HN 0.064 nan 8.240 nan 0.000 0.448 223 P HA 0.191 nan 4.420 nan 0.000 0.218 223 P C -0.134 177.258 177.300 0.154 0.000 1.793 223 P CA -0.268 63.006 63.100 0.290 0.000 0.941 223 P CB -0.784 30.956 31.700 0.065 0.000 1.919 224 T N 0.586 115.245 114.554 0.174 0.000 2.940 224 T HA 0.086 4.524 4.350 0.148 0.000 0.309 224 T C 0.699 175.479 174.700 0.133 0.000 1.056 224 T CA 0.140 62.312 62.100 0.119 0.000 1.137 224 T CB 0.635 69.563 68.868 0.099 0.000 0.976 224 T HN -0.049 nan 8.240 nan 0.000 0.547 225 V N 5.109 125.089 119.914 0.110 0.000 2.439 225 V HA 0.176 4.385 4.120 0.148 0.000 0.271 225 V C 0.141 176.336 176.094 0.169 0.000 1.040 225 V CA -0.469 61.918 62.300 0.144 0.000 1.002 225 V CB 0.487 32.400 31.823 0.150 0.000 1.000 225 V HN 0.564 nan 8.190 nan 0.000 0.477 226 L N 7.661 129.008 121.223 0.206 0.000 2.272 226 L HA 0.589 5.018 4.340 0.148 0.000 0.289 226 L C -0.305 176.727 176.870 0.270 0.000 1.032 226 L CA 0.247 55.230 54.840 0.238 0.000 0.810 226 L CB 1.596 43.782 42.059 0.212 0.000 1.205 226 L HN 0.404 nan 8.230 nan 0.000 0.422 227 V N 5.489 125.601 119.914 0.329 0.000 2.357 227 V HA 0.715 4.924 4.120 0.148 0.000 0.284 227 V C 0.286 176.633 176.094 0.422 0.000 1.018 227 V CA -0.553 61.978 62.300 0.385 0.000 0.841 227 V CB 1.157 33.245 31.823 0.441 0.000 0.991 227 V HN 0.950 nan 8.190 nan 0.000 0.437 228 A N 5.579 128.609 122.820 0.349 0.000 2.276 228 A HA 0.720 5.128 4.320 0.148 0.000 0.300 228 A C 0.083 177.848 177.584 0.303 0.000 1.235 228 A CA -0.499 51.688 52.037 0.250 0.000 0.867 228 A CB 0.363 19.446 19.000 0.138 0.000 1.137 228 A HN 0.873 nan 8.150 nan 0.000 0.527 229 R N 1.879 122.486 120.500 0.177 0.000 2.460 229 R HA 0.548 4.977 4.340 0.148 0.000 0.303 229 R C -0.646 175.635 176.300 -0.031 0.000 0.968 229 R CA -0.102 55.979 56.100 -0.031 0.000 0.889 229 R CB 1.292 31.347 30.300 -0.408 0.000 1.123 229 R HN 0.621 nan 8.270 nan 0.000 0.455 230 T N 1.489 116.021 114.554 -0.038 0.000 2.855 230 T HA 0.249 4.688 4.350 0.148 0.000 0.281 230 T C -0.476 174.125 174.700 -0.165 0.000 1.007 230 T CA -0.711 61.404 62.100 0.025 0.000 1.009 230 T CB 1.095 70.046 68.868 0.139 0.000 0.983 230 T HN 0.630 nan 8.240 nan 0.000 0.455 231 D N 3.298 123.623 120.400 -0.125 0.000 2.424 231 D HA 0.288 5.017 4.640 0.148 0.000 0.220 231 D C 1.533 177.763 176.300 -0.117 0.000 1.150 231 D CA -0.049 53.854 54.000 -0.161 0.000 0.831 231 D CB 0.437 41.148 40.800 -0.148 0.000 0.981 231 D HN 0.600 nan 8.370 nan 0.000 0.500 232 A N 0.432 123.198 122.820 -0.089 0.000 2.168 232 A HA -0.140 4.269 4.320 0.148 0.000 0.215 232 A C 1.993 179.531 177.584 -0.077 0.000 1.152 232 A CA 0.827 52.812 52.037 -0.085 0.000 0.716 232 A CB -0.218 18.723 19.000 -0.097 0.000 0.794 232 A HN 0.213 nan 8.150 nan 0.000 0.465 233 E N -0.149 120.000 120.200 -0.086 0.000 2.072 233 E HA -0.084 4.355 4.350 0.148 0.000 0.191 233 E C 1.936 178.484 176.600 -0.087 0.000 0.985 233 E CA 1.089 57.445 56.400 -0.073 0.000 0.801 233 E CB -0.139 29.464 29.700 -0.161 0.000 0.750 233 E HN 0.555 nan 8.360 nan 0.000 0.452 234 A N 0.906 123.660 122.820 -0.109 0.000 1.942 234 A HA 0.440 4.848 4.320 0.148 0.000 0.209 234 A C 1.267 178.813 177.584 -0.064 0.000 1.214 234 A CA 0.435 52.418 52.037 -0.089 0.000 0.686 234 A CB -0.212 18.725 19.000 -0.106 0.000 0.871 234 A HN 0.284 nan 8.150 nan 0.000 0.460 235 A N 1.778 124.555 122.820 -0.072 0.000 2.553 235 A HA 0.307 4.716 4.320 0.148 0.000 0.258 235 A C 0.033 177.595 177.584 -0.037 0.000 1.069 235 A CA 0.702 52.702 52.037 -0.061 0.000 0.767 235 A CB -0.323 18.631 19.000 -0.076 0.000 0.997 235 A HN 0.538 nan 8.150 nan 0.000 0.512 236 D N 1.589 121.978 120.400 -0.018 0.000 2.670 236 D HA 0.407 5.136 4.640 0.148 0.000 0.255 236 D C -0.349 175.969 176.300 0.030 0.000 1.286 236 D CA -0.038 53.970 54.000 0.013 0.000 0.830 236 D CB -0.268 40.545 40.800 0.022 0.000 1.065 236 D HN 0.341 nan 8.370 nan 0.000 0.486 237 L N -0.153 121.071 121.223 0.001 0.000 2.376 237 L HA 0.626 5.055 4.340 0.148 0.000 0.258 237 L C -1.063 175.792 176.870 -0.026 0.000 1.013 237 L CA -1.222 53.624 54.840 0.009 0.000 0.822 237 L CB 2.903 44.932 42.059 -0.050 0.000 1.388 237 L HN 0.018 nan 8.230 nan 0.000 0.413 238 I N -0.325 120.268 120.570 0.039 0.000 2.752 238 I HA 0.188 4.447 4.170 0.148 0.000 0.295 238 I C 0.968 177.161 176.117 0.127 0.000 1.219 238 I CA -0.223 61.099 61.300 0.036 0.000 1.030 238 I CB 2.602 40.649 38.000 0.078 0.000 1.259 238 I HN 0.843 nan 8.210 nan 0.000 0.423 239 T N 1.786 116.368 114.554 0.048 0.000 2.867 239 T HA 0.021 4.460 4.350 0.148 0.000 0.268 239 T C 0.715 175.637 174.700 0.371 0.000 1.057 239 T CA 0.933 63.147 62.100 0.190 0.000 1.136 239 T CB -0.086 68.833 68.868 0.084 0.000 0.874 239 T HN 0.470 nan 8.240 nan 0.000 0.466 240 S N 0.706 116.551 115.700 0.241 0.000 2.550 240 S HA 0.416 4.975 4.470 0.148 0.000 0.270 240 S C -1.078 173.426 174.600 -0.159 0.000 1.145 240 S CA -0.371 57.913 58.200 0.141 0.000 0.852 240 S CB 1.821 65.080 63.200 0.099 0.000 1.119 240 S HN 0.406 nan 8.310 nan 0.000 0.465 241 D N 2.655 122.775 120.400 -0.467 0.000 2.363 241 D HA 0.059 4.788 4.640 0.148 0.000 0.214 241 D C 1.622 177.773 176.300 -0.247 0.000 1.093 241 D CA -0.004 53.673 54.000 -0.538 0.000 0.837 241 D CB -0.472 39.728 40.800 -0.999 0.000 0.948 241 D HN 0.637 nan 8.370 nan 0.000 0.507 242 I N -1.808 118.679 120.570 -0.139 0.000 2.252 242 I HA -0.052 4.207 4.170 0.148 0.000 0.245 242 I C 0.852 176.939 176.117 -0.050 0.000 1.102 242 I CA 0.644 61.900 61.300 -0.074 0.000 1.385 242 I CB -0.475 37.504 38.000 -0.034 0.000 1.064 242 I HN -0.232 nan 8.210 nan 0.000 0.414 243 D N 2.352 122.730 120.400 -0.037 0.000 2.417 243 D HA -0.042 4.686 4.640 0.148 0.000 0.250 243 D C 0.233 176.529 176.300 -0.007 0.000 1.166 243 D CA 0.306 54.300 54.000 -0.010 0.000 0.881 243 D CB 1.296 42.100 40.800 0.007 0.000 1.164 243 D HN 0.181 nan 8.370 nan 0.000 0.467 244 D N 2.537 122.938 120.400 0.001 0.000 2.263 244 D HA -0.156 4.573 4.640 0.148 0.000 0.208 244 D C 1.494 177.810 176.300 0.026 0.000 0.971 244 D CA 0.662 54.663 54.000 0.003 0.000 0.867 244 D CB 0.021 40.822 40.800 0.002 0.000 0.929 244 D HN 0.440 nan 8.370 nan 0.000 0.492 245 N N 0.147 118.875 118.700 0.046 0.000 2.381 245 N HA -0.114 4.715 4.740 0.148 0.000 0.182 245 N C 0.670 176.273 175.510 0.155 0.000 1.025 245 N CA 1.056 54.156 53.050 0.083 0.000 0.888 245 N CB 0.231 38.754 38.487 0.060 0.000 0.965 245 N HN 0.072 nan 8.380 nan 0.000 0.438 246 D N -0.709 119.763 120.400 0.119 0.000 2.380 246 D HA 0.019 4.748 4.640 0.148 0.000 0.212 246 D C 1.411 177.814 176.300 0.172 0.000 1.021 246 D CA 0.262 54.372 54.000 0.184 0.000 0.884 246 D CB -0.004 40.840 40.800 0.073 0.000 1.001 246 D HN 0.253 nan 8.370 nan 0.000 0.506 247 K N 0.865 121.290 120.400 0.041 0.000 2.127 247 K HA -0.144 4.265 4.320 0.148 0.000 0.208 247 K C -0.751 175.805 176.600 -0.073 0.000 1.047 247 K CA 1.187 57.459 56.287 -0.025 0.000 0.927 247 K CB -0.806 31.665 32.500 -0.048 0.000 0.716 247 K HN 0.141 nan 8.250 nan 0.000 0.450 248 P HA -0.153 nan 4.420 nan 0.000 0.223 248 P C 0.297 177.250 177.300 -0.579 0.000 1.144 248 P CA 1.269 64.103 63.100 -0.442 0.000 0.783 248 P CB 0.038 31.328 31.700 -0.684 0.000 0.771 249 Y N -2.337 117.964 120.300 0.002 0.000 2.467 249 Y HA 0.234 4.873 4.550 0.149 0.000 0.250 249 Y C 1.100 177.014 175.900 0.024 0.000 1.155 249 Y CA -0.516 57.592 58.100 0.013 0.000 1.249 249 Y CB -0.361 38.107 38.460 0.013 0.000 1.146 249 Y HN -0.182 nan 8.280 nan 0.000 0.524 250 L N 1.129 122.415 121.223 0.106 0.000 2.416 250 L HA 0.086 4.515 4.340 0.148 0.000 0.272 250 L C 1.600 178.522 176.870 0.086 0.000 1.161 250 L CA 0.193 55.096 54.840 0.104 0.000 0.845 250 L CB 1.053 43.150 42.059 0.064 0.000 1.119 250 L HN 0.232 nan 8.230 nan 0.000 0.464 251 T N -2.156 112.463 114.554 0.108 0.000 3.067 251 T HA 0.145 4.584 4.350 0.148 0.000 0.257 251 T C 1.306 176.058 174.700 0.086 0.000 1.105 251 T CA 0.473 62.623 62.100 0.083 0.000 1.104 251 T CB 0.356 69.271 68.868 0.079 0.000 0.925 251 T HN 0.963 nan 8.240 nan 0.000 0.498 252 G N 0.767 109.644 108.800 0.128 0.000 2.234 252 G HA2 -0.211 3.838 3.960 0.148 0.000 0.235 252 G HA3 -0.211 3.838 3.960 0.148 0.000 0.235 252 G C -0.055 174.925 174.900 0.134 0.000 0.997 252 G CA 0.042 45.224 45.100 0.136 0.000 0.623 252 G HN 0.624 nan 8.290 nan 0.000 0.514 253 E N 0.367 120.630 120.200 0.104 0.000 2.392 253 E HA 0.580 5.019 4.350 0.148 0.000 0.256 253 E C 0.373 176.980 176.600 0.011 0.000 1.145 253 E CA -0.099 56.332 56.400 0.052 0.000 0.929 253 E CB 0.550 30.274 29.700 0.041 0.000 0.998 253 E HN 0.346 nan 8.360 nan 0.000 0.442 254 R N 0.265 120.716 120.500 -0.081 0.000 2.604 254 R HA 0.215 4.643 4.340 0.148 0.000 0.281 254 R C -0.439 175.772 176.300 -0.147 0.000 1.020 254 R CA -0.504 55.467 56.100 -0.215 0.000 0.899 254 R CB 1.935 32.008 30.300 -0.379 0.000 1.205 254 R HN 0.623 nan 8.270 nan 0.000 0.450 255 T N -1.706 112.764 114.554 -0.139 0.000 2.788 255 T HA 0.103 4.542 4.350 0.148 0.000 0.287 255 T C 1.598 176.182 174.700 -0.192 0.000 1.007 255 T CA -0.806 61.224 62.100 -0.117 0.000 1.005 255 T CB 0.934 69.768 68.868 -0.058 0.000 1.012 255 T HN 0.209 nan 8.240 nan 0.000 0.530 256 V N 1.386 121.203 119.914 -0.162 0.000 2.380 256 V HA -0.179 4.029 4.120 0.148 0.000 0.251 256 V C 2.644 178.588 176.094 -0.250 0.000 1.063 256 V CA 2.242 64.440 62.300 -0.169 0.000 1.055 256 V CB -1.286 30.462 31.823 -0.125 0.000 0.657 256 V HN 0.884 nan 8.190 nan 0.000 0.455 257 E N 0.131 120.092 120.200 -0.397 0.000 2.208 257 E HA 0.147 4.586 4.350 0.148 0.000 0.193 257 E C 1.865 178.129 176.600 -0.561 0.000 0.988 257 E CA 1.125 57.169 56.400 -0.593 0.000 0.828 257 E CB -0.193 28.799 29.700 -1.181 0.000 0.763 257 E HN 0.651 nan 8.360 nan 0.000 0.478 258 G N -0.760 107.743 108.800 -0.495 0.000 2.192 258 G HA2 -0.229 3.820 3.960 0.148 0.000 0.193 258 G HA3 -0.229 3.820 3.960 0.148 0.000 0.193 258 G C 0.161 174.859 174.900 -0.336 0.000 0.999 258 G CA -0.330 44.542 45.100 -0.379 0.000 0.659 258 G HN 0.228 nan 8.290 nan 0.000 0.503 259 F N -0.039 119.803 119.950 -0.179 0.000 2.535 259 F HA 0.543 5.158 4.527 0.146 0.000 0.332 259 F C 0.768 176.423 175.800 -0.242 0.000 1.208 259 F CA -0.466 57.484 58.000 -0.084 0.000 1.330 259 F CB 0.325 39.320 39.000 -0.009 0.000 1.167 259 F HN -0.060 nan 8.300 nan 0.000 0.597 260 F N 0.793 120.876 119.950 0.221 0.000 2.444 260 F HA 0.425 5.039 4.527 0.144 0.000 0.342 260 F C 0.269 176.133 175.800 0.106 0.000 1.121 260 F CA -1.060 57.015 58.000 0.125 0.000 0.997 260 F CB 1.083 40.138 39.000 0.092 0.000 1.130 260 F HN 0.218 nan 8.300 nan 0.000 0.454 261 R N 1.144 121.776 120.500 0.221 0.000 2.594 261 R HA 0.513 4.941 4.340 0.148 0.000 0.272 261 R C 0.074 176.468 176.300 0.157 0.000 1.074 261 R CA -0.172 56.020 56.100 0.152 0.000 1.105 261 R CB 0.817 31.178 30.300 0.103 0.000 1.008 261 R HN 0.789 nan 8.270 nan 0.000 0.472 262 T N -1.790 112.836 114.554 0.120 0.000 2.841 262 T HA 0.354 4.793 4.350 0.148 0.000 0.296 262 T C -0.753 174.010 174.700 0.105 0.000 1.166 262 T CA -1.236 60.939 62.100 0.125 0.000 1.007 262 T CB 1.770 70.713 68.868 0.125 0.000 1.253 262 T HN 0.374 nan 8.240 nan 0.000 0.511 263 K N 2.608 123.091 120.400 0.140 0.000 2.268 263 K HA 0.394 4.803 4.320 0.148 0.000 0.276 263 K C -2.394 174.269 176.600 0.104 0.000 1.080 263 K CA -1.796 54.567 56.287 0.125 0.000 0.910 263 K CB 0.960 33.553 32.500 0.155 0.000 1.163 263 K HN 0.481 nan 8.250 nan 0.000 0.465 264 P HA 0.287 nan 4.420 nan 0.000 0.276 264 P C 0.230 177.555 177.300 0.041 0.000 1.252 264 P CA 0.097 63.210 63.100 0.022 0.000 0.802 264 P CB 1.281 32.984 31.700 0.004 0.000 1.035 265 G N -0.167 108.654 108.800 0.034 0.000 2.316 265 G HA2 -0.109 3.940 3.960 0.148 0.000 0.349 265 G HA3 -0.109 3.940 3.960 0.148 0.000 0.349 265 G C 0.043 175.030 174.900 0.145 0.000 1.274 265 G CA -0.176 44.982 45.100 0.098 0.000 1.018 265 G HN 0.533 nan 8.290 nan 0.000 0.486 266 L N 0.399 121.755 121.223 0.222 0.000 2.187 266 L HA 0.131 4.560 4.340 0.148 0.000 0.213 266 L C 2.409 179.351 176.870 0.120 0.000 1.100 266 L CA 3.163 58.112 54.840 0.183 0.000 0.765 266 L CB -0.521 41.555 42.059 0.029 0.000 0.904 266 L HN 0.691 nan 8.230 nan 0.000 0.437 267 E N -0.983 119.280 120.200 0.106 0.000 2.076 267 E HA -0.199 4.239 4.350 0.148 0.000 0.190 267 E C 2.164 178.750 176.600 -0.023 0.000 0.979 267 E CA 1.119 57.595 56.400 0.127 0.000 0.807 267 E CB -0.218 29.631 29.700 0.248 0.000 0.761 267 E HN 0.597 nan 8.360 nan 0.000 0.454 268 Q N 0.078 119.750 119.800 -0.213 0.000 2.079 268 Q HA -0.108 4.321 4.340 0.148 0.000 0.200 268 Q C 2.068 177.891 176.000 -0.295 0.000 0.974 268 Q CA 1.364 56.788 55.803 -0.631 0.000 0.840 268 Q CB -0.122 28.341 28.738 -0.458 0.000 0.898 268 Q HN 0.301 nan 8.270 nan 0.000 0.430 269 A N 0.498 123.284 122.820 -0.056 0.000 1.933 269 A HA -0.164 4.245 4.320 0.148 0.000 0.218 269 A C 1.931 179.646 177.584 0.217 0.000 1.175 269 A CA 1.189 53.286 52.037 0.101 0.000 0.628 269 A CB -0.554 18.568 19.000 0.203 0.000 0.814 269 A HN 0.458 nan 8.150 nan 0.000 0.444 270 I N 0.572 121.233 120.570 0.152 0.000 2.252 270 I HA -0.230 4.029 4.170 0.148 0.000 0.245 270 I C 2.865 178.953 176.117 -0.049 0.000 1.102 270 I CA 1.451 62.762 61.300 0.018 0.000 1.385 270 I CB -0.190 37.792 38.000 -0.030 0.000 1.064 270 I HN 0.499 nan 8.210 nan 0.000 0.414 271 S N 0.848 116.509 115.700 -0.065 0.000 2.399 271 S HA -0.151 4.408 4.470 0.148 0.000 0.231 271 S C 2.147 176.643 174.600 -0.174 0.000 1.022 271 S CA 0.713 58.873 58.200 -0.067 0.000 0.983 271 S CB -0.252 62.922 63.200 -0.043 0.000 0.803 271 S HN 0.302 nan 8.310 nan 0.000 0.480 272 R N 1.413 121.754 120.500 -0.265 0.000 2.062 272 R HA 0.199 4.628 4.340 0.148 0.000 0.226 272 R C 2.800 178.698 176.300 -0.669 0.000 1.125 272 R CA 1.322 57.068 56.100 -0.591 0.000 0.966 272 R CB -1.862 28.184 30.300 -0.424 0.000 0.861 272 R HN 0.547 nan 8.270 nan 0.000 0.433 273 G N 1.820 110.511 108.800 -0.182 0.000 2.491 273 G HA2 -0.246 3.803 3.960 0.148 0.000 0.218 273 G HA3 -0.246 3.803 3.960 0.148 0.000 0.218 273 G C 1.617 176.450 174.900 -0.112 0.000 1.180 273 G CA 0.733 45.825 45.100 -0.014 0.000 0.774 273 G HN 0.195 nan 8.290 nan 0.000 0.562 274 L N 0.530 121.696 121.223 -0.095 0.000 2.083 274 L HA -0.065 4.364 4.340 0.148 0.000 0.209 274 L C 3.391 180.296 176.870 0.058 0.000 1.083 274 L CA 1.010 55.884 54.840 0.056 0.000 0.752 274 L CB -0.376 41.742 42.059 0.098 0.000 0.899 274 L HN 0.342 nan 8.230 nan 0.000 0.433 275 A N -0.832 121.944 122.820 -0.073 0.000 1.968 275 A HA -0.170 4.239 4.320 0.148 0.000 0.217 275 A C 1.983 179.690 177.584 0.205 0.000 1.169 275 A CA 1.123 53.166 52.037 0.011 0.000 0.638 275 A CB -0.617 18.308 19.000 -0.126 0.000 0.812 275 A HN 0.463 nan 8.150 nan 0.000 0.446 276 Y N -0.900 119.473 120.300 0.123 0.000 2.448 276 Y HA 0.107 4.750 4.550 0.155 0.000 0.289 276 Y C 2.862 178.805 175.900 0.071 0.000 1.114 276 Y CA 0.008 58.205 58.100 0.162 0.000 1.235 276 Y CB -0.161 38.367 38.460 0.113 0.000 1.045 276 Y HN 0.336 nan 8.280 nan 0.000 0.554 277 A N 1.485 124.266 122.820 -0.064 0.000 1.927 277 A HA -0.214 4.195 4.320 0.148 0.000 0.220 277 A C -0.415 176.902 177.584 -0.445 0.000 1.185 277 A CA 1.892 53.642 52.037 -0.478 0.000 0.639 277 A CB -1.818 16.327 19.000 -1.425 0.000 0.820 277 A HN 0.277 nan 8.150 nan 0.000 0.451 278 P HA -0.118 nan 4.420 nan 0.000 0.220 278 P C 0.584 177.641 177.300 -0.406 0.000 1.148 278 P CA 1.150 64.048 63.100 -0.336 0.000 0.803 278 P CB -0.143 31.291 31.700 -0.443 0.000 0.782 279 Y N -1.518 118.784 120.300 0.003 0.000 2.509 279 Y HA 0.387 5.030 4.550 0.154 0.000 0.270 279 Y C 1.319 177.235 175.900 0.028 0.000 1.103 279 Y CA -0.218 57.885 58.100 0.006 0.000 1.278 279 Y CB -0.070 38.401 38.460 0.019 0.000 1.087 279 Y HN -0.170 nan 8.280 nan 0.000 0.542 280 A N -0.232 122.693 122.820 0.174 0.000 2.356 280 A HA 0.396 4.805 4.320 0.148 0.000 0.323 280 A C 0.060 177.748 177.584 0.174 0.000 1.119 280 A CA -0.585 51.560 52.037 0.181 0.000 0.790 280 A CB 0.872 19.997 19.000 0.208 0.000 1.273 280 A HN 0.140 nan 8.150 nan 0.000 0.452 281 D N -0.061 120.473 120.400 0.223 0.000 2.213 281 D HA 0.116 4.844 4.640 0.148 0.000 0.205 281 D C -0.125 176.345 176.300 0.283 0.000 0.961 281 D CA 1.406 55.575 54.000 0.281 0.000 0.853 281 D CB 0.083 41.080 40.800 0.329 0.000 0.967 281 D HN 0.315 nan 8.370 nan 0.000 0.496 282 L N 0.538 121.924 121.223 0.271 0.000 2.354 282 L HA 0.347 4.776 4.340 0.148 0.000 0.264 282 L C -0.561 176.495 176.870 0.310 0.000 1.008 282 L CA -0.678 54.331 54.840 0.280 0.000 0.819 282 L CB 2.792 45.033 42.059 0.305 0.000 1.339 282 L HN -0.225 nan 8.230 nan 0.000 0.420 283 I N 1.013 121.780 120.570 0.328 0.000 2.493 283 I HA 0.343 4.602 4.170 0.148 0.000 0.298 283 I C -1.269 175.179 176.117 0.553 0.000 0.998 283 I CA -0.501 61.039 61.300 0.401 0.000 1.137 283 I CB 1.767 39.959 38.000 0.319 0.000 1.310 283 I HN 0.685 nan 8.210 nan 0.000 0.445 284 W N 7.808 129.289 121.300 0.302 0.000 2.687 284 W HA 0.413 5.163 4.660 0.150 0.000 0.328 284 W C -1.308 175.258 176.519 0.079 0.000 1.012 284 W CA -1.552 55.918 57.345 0.208 0.000 1.262 284 W CB 1.193 30.762 29.460 0.182 0.000 1.331 284 W HN 0.513 nan 8.180 nan 0.000 0.433 285 C N 7.279 126.654 119.300 0.126 0.000 2.303 285 C HA 0.379 4.928 4.460 0.148 0.000 0.341 285 C C 0.414 175.210 174.990 -0.324 0.000 1.244 285 C CA -0.260 58.575 59.018 -0.306 0.000 1.765 285 C CB -0.301 26.907 27.740 -0.887 0.000 2.379 285 C HN 0.623 nan 8.230 nan 0.000 0.530 286 E N 3.418 123.303 120.200 -0.524 0.000 2.338 286 E HA 0.322 4.761 4.350 0.148 0.000 0.272 286 E C 0.140 176.520 176.600 -0.367 0.000 1.029 286 E CA 0.415 56.541 56.400 -0.458 0.000 0.872 286 E CB 1.307 30.659 29.700 -0.581 0.000 1.015 286 E HN 0.879 nan 8.360 nan 0.000 0.417 287 T N -0.089 114.246 114.554 -0.364 0.000 2.916 287 T HA 0.608 5.046 4.350 0.148 0.000 0.292 287 T C 0.726 175.230 174.700 -0.327 0.000 1.055 287 T CA -0.405 61.448 62.100 -0.412 0.000 1.009 287 T CB 1.766 70.321 68.868 -0.521 0.000 1.118 287 T HN 0.317 nan 8.240 nan 0.000 0.497 288 G N -0.038 108.570 108.800 -0.320 0.000 2.645 288 G HA2 0.469 4.518 3.960 0.148 0.000 0.207 288 G HA3 0.469 4.518 3.960 0.148 0.000 0.207 288 G C 0.562 175.234 174.900 -0.381 0.000 1.145 288 G CA 0.169 45.109 45.100 -0.268 0.000 0.831 288 G HN 1.077 nan 8.290 nan 0.000 0.563 289 K N 1.779 121.900 120.400 -0.465 0.000 2.234 289 K HA 0.674 5.083 4.320 0.148 0.000 0.277 289 K C -2.773 173.417 176.600 -0.684 0.000 1.038 289 K CA -1.811 54.029 56.287 -0.745 0.000 0.888 289 K CB 0.382 32.559 32.500 -0.538 0.000 1.091 289 K HN 0.129 nan 8.250 nan 0.000 0.467 290 P HA 0.224 nan 4.420 nan 0.000 0.268 290 P C -0.967 176.218 177.300 -0.191 0.000 1.204 290 P CA 0.209 63.069 63.100 -0.401 0.000 0.768 290 P CB 0.662 31.872 31.700 -0.817 0.000 0.842 291 D N 2.309 122.795 120.400 0.144 0.000 2.548 291 D HA 0.094 4.823 4.640 0.148 0.000 0.214 291 D C 0.724 177.077 176.300 0.090 0.000 1.345 291 D CA -0.367 53.693 54.000 0.100 0.000 0.945 291 D CB 0.834 41.650 40.800 0.027 0.000 1.499 291 D HN 0.050 nan 8.370 nan 0.000 0.579 292 L N 2.365 123.574 121.223 -0.022 0.000 2.083 292 L HA -0.065 4.364 4.340 0.148 0.000 0.209 292 L C 2.258 179.110 176.870 -0.031 0.000 1.083 292 L CA 1.052 55.787 54.840 -0.176 0.000 0.752 292 L CB -0.086 41.820 42.059 -0.255 0.000 0.899 292 L HN 0.554 nan 8.230 nan 0.000 0.433 293 E N 0.191 120.408 120.200 0.028 0.000 2.023 293 E HA -0.323 4.115 4.350 0.148 0.000 0.196 293 E C 2.264 178.924 176.600 0.100 0.000 1.003 293 E CA 1.781 58.213 56.400 0.053 0.000 0.809 293 E CB -0.396 29.339 29.700 0.059 0.000 0.755 293 E HN 0.421 nan 8.360 nan 0.000 0.449 294 Y N 0.679 120.999 120.300 0.033 0.000 2.128 294 Y HA -0.276 4.363 4.550 0.147 0.000 0.284 294 Y C 2.192 178.175 175.900 0.139 0.000 1.154 294 Y CA 2.087 60.230 58.100 0.070 0.000 1.149 294 Y CB -0.553 37.929 38.460 0.038 0.000 0.976 294 Y HN 0.221 nan 8.280 nan 0.000 0.505 295 A N 0.341 123.363 122.820 0.337 0.000 1.892 295 A HA -0.281 4.127 4.320 0.148 0.000 0.218 295 A C 2.311 180.091 177.584 0.327 0.000 1.188 295 A CA 2.194 54.439 52.037 0.346 0.000 0.631 295 A CB -0.815 18.216 19.000 0.053 0.000 0.822 295 A HN 0.532 nan 8.150 nan 0.000 0.447 296 K N -0.342 120.152 120.400 0.156 0.000 2.025 296 K HA -0.143 4.266 4.320 0.148 0.000 0.207 296 K C 2.106 178.748 176.600 0.070 0.000 1.049 296 K CA 1.578 57.926 56.287 0.102 0.000 0.933 296 K CB -0.185 32.337 32.500 0.036 0.000 0.714 296 K HN 0.469 nan 8.250 nan 0.000 0.438 297 K N -0.234 120.177 120.400 0.020 0.000 2.032 297 K HA -0.191 4.217 4.320 0.148 0.000 0.209 297 K C 2.044 178.625 176.600 -0.033 0.000 1.048 297 K CA 1.751 58.017 56.287 -0.036 0.000 0.927 297 K CB -0.294 32.143 32.500 -0.105 0.000 0.712 297 K HN 0.122 nan 8.250 nan 0.000 0.441 298 F N 1.480 121.327 119.950 -0.173 0.000 2.146 298 F HA -0.173 4.443 4.527 0.147 0.000 0.298 298 F C 2.237 178.015 175.800 -0.037 0.000 1.096 298 F CA 1.285 59.221 58.000 -0.107 0.000 1.275 298 F CB -0.341 38.631 39.000 -0.046 0.000 1.008 298 F HN -0.011 nan 8.300 nan 0.000 0.480 299 A N 0.213 123.112 122.820 0.133 0.000 1.865 299 A HA -0.255 4.154 4.320 0.148 0.000 0.217 299 A C 2.146 179.655 177.584 -0.125 0.000 1.191 299 A CA 2.119 54.106 52.037 -0.083 0.000 0.623 299 A CB -1.048 17.968 19.000 0.026 0.000 0.826 299 A HN 0.546 nan 8.150 nan 0.000 0.444 300 E N -0.514 119.690 120.200 0.006 0.000 2.110 300 E HA -0.087 4.352 4.350 0.148 0.000 0.193 300 E C 2.325 178.889 176.600 -0.060 0.000 0.988 300 E CA 0.788 57.203 56.400 0.025 0.000 0.804 300 E CB -0.284 29.426 29.700 0.017 0.000 0.745 300 E HN 0.627 nan 8.360 nan 0.000 0.458 301 A N 1.472 124.205 122.820 -0.146 0.000 1.883 301 A HA -0.192 4.217 4.320 0.148 0.000 0.217 301 A C 2.127 179.580 177.584 -0.218 0.000 1.186 301 A CA 1.141 53.068 52.037 -0.183 0.000 0.624 301 A CB -0.385 18.470 19.000 -0.240 0.000 0.822 301 A HN 0.121 nan 8.150 nan 0.000 0.444 302 I N -0.609 119.736 120.570 -0.376 0.000 2.286 302 I HA -0.179 4.079 4.170 0.148 0.000 0.245 302 I C 2.176 178.231 176.117 -0.102 0.000 1.104 302 I CA 1.652 62.771 61.300 -0.302 0.000 1.397 302 I CB -1.755 35.936 38.000 -0.515 0.000 1.072 302 I HN 0.482 nan 8.210 nan 0.000 0.417 303 H N 1.025 120.073 119.070 -0.037 0.000 2.457 303 H HA -0.099 4.547 4.556 0.149 0.000 0.294 303 H C 2.316 177.631 175.328 -0.021 0.000 1.064 303 H CA 1.609 57.654 56.048 -0.006 0.000 1.330 303 H CB 0.041 29.782 29.762 -0.037 0.000 1.395 303 H HN 0.332 nan 8.280 nan 0.000 0.541 304 K N 0.838 121.272 120.400 0.058 0.000 2.032 304 K HA -0.235 4.174 4.320 0.148 0.000 0.209 304 K C 2.066 178.627 176.600 -0.064 0.000 1.048 304 K CA 1.950 58.232 56.287 -0.008 0.000 0.927 304 K CB -0.647 31.835 32.500 -0.030 0.000 0.712 304 K HN 0.239 nan 8.250 nan 0.000 0.441 305 Q N -1.710 118.029 119.800 -0.101 0.000 2.137 305 Q HA 0.207 4.636 4.340 0.148 0.000 0.198 305 Q C -0.325 175.329 176.000 -0.577 0.000 0.960 305 Q CA 0.995 56.600 55.803 -0.330 0.000 0.847 305 Q CB 0.288 28.834 28.738 -0.321 0.000 0.915 305 Q HN 0.599 nan 8.270 nan 0.000 0.448 306 F N 0.670 120.620 119.950 -0.000 0.000 2.550 306 F HA 0.406 5.023 4.527 0.150 0.000 0.348 306 F C -2.199 173.664 175.800 0.104 0.000 1.219 306 F CA -2.739 55.280 58.000 0.032 0.000 1.203 306 F CB 1.290 40.300 39.000 0.017 0.000 1.436 306 F HN -0.138 nan 8.300 nan 0.000 0.541 307 P HA 0.120 nan 4.420 nan 0.000 0.262 307 P C 0.947 178.330 177.300 0.138 0.000 1.182 307 P CA 1.007 64.187 63.100 0.134 0.000 0.761 307 P CB 0.743 32.465 31.700 0.037 0.000 0.795 308 G N 1.688 110.516 108.800 0.046 0.000 2.155 308 G HA2 -0.310 3.738 3.960 0.148 0.000 0.257 308 G HA3 -0.310 3.738 3.960 0.148 0.000 0.257 308 G C 0.316 175.311 174.900 0.158 0.000 0.983 308 G CA 0.108 45.205 45.100 -0.006 0.000 0.676 308 G HN 0.632 nan 8.290 nan 0.000 0.528 309 K N 0.710 121.310 120.400 0.333 0.000 2.484 309 K HA 0.392 4.801 4.320 0.148 0.000 0.280 309 K C 1.086 177.812 176.600 0.209 0.000 1.013 309 K CA -0.182 56.243 56.287 0.229 0.000 1.029 309 K CB 0.035 32.622 32.500 0.145 0.000 0.902 309 K HN 0.285 nan 8.250 nan 0.000 0.481 310 L N 6.215 127.525 121.223 0.145 0.000 2.455 310 L HA 0.157 4.585 4.340 0.148 0.000 0.272 310 L C -0.032 176.939 176.870 0.167 0.000 1.174 310 L CA -0.090 54.828 54.840 0.130 0.000 0.869 310 L CB 0.014 42.132 42.059 0.099 0.000 1.130 310 L HN 0.504 nan 8.230 nan 0.000 0.474 311 L N 2.722 124.043 121.223 0.163 0.000 2.323 311 L HA 0.646 5.075 4.340 0.148 0.000 0.265 311 L C -0.031 177.107 176.870 0.447 0.000 1.012 311 L CA -0.532 54.470 54.840 0.270 0.000 0.820 311 L CB 2.143 44.217 42.059 0.024 0.000 1.334 311 L HN 0.671 nan 8.230 nan 0.000 0.427 312 S N -0.176 115.849 115.700 0.541 0.000 2.632 312 S HA 0.723 5.282 4.470 0.148 0.000 0.289 312 S C -1.458 173.223 174.600 0.136 0.000 1.115 312 S CA -0.710 57.720 58.200 0.384 0.000 0.889 312 S CB 2.237 65.651 63.200 0.356 0.000 1.116 312 S HN 0.541 nan 8.310 nan 0.000 0.486 313 Y N 1.869 121.906 120.300 -0.439 0.000 2.433 313 Y HA 0.438 5.078 4.550 0.151 0.000 0.337 313 Y C -1.035 174.242 175.900 -1.038 0.000 1.026 313 Y CA -0.685 57.029 58.100 -0.644 0.000 1.037 313 Y CB 1.692 39.755 38.460 -0.660 0.000 1.245 313 Y HN 0.957 nan 8.280 nan 0.000 0.443 314 N N 4.513 122.559 118.700 -1.089 0.000 2.438 314 N HA 0.296 5.125 4.740 0.148 0.000 0.282 314 N C -1.442 173.803 175.510 -0.441 0.000 1.037 314 N CA -0.389 52.087 53.050 -0.957 0.000 0.942 314 N CB 1.457 39.665 38.487 -0.465 0.000 1.136 314 N HN 0.513 nan 8.380 nan 0.000 0.481 315 C N 1.752 120.908 119.300 -0.241 0.000 2.223 315 C HA 0.283 4.831 4.460 0.148 0.000 0.324 315 C C 1.175 176.237 174.990 0.121 0.000 1.196 315 C CA -0.873 58.191 59.018 0.078 0.000 1.628 315 C CB -0.601 27.168 27.740 0.049 0.000 2.229 315 C HN 0.799 nan 8.230 nan 0.000 0.486 316 S N 5.090 120.875 115.700 0.141 0.000 2.544 316 S HA 0.105 4.664 4.470 0.148 0.000 0.290 316 S C -0.652 174.093 174.600 0.242 0.000 1.276 316 S CA -0.514 57.739 58.200 0.087 0.000 1.075 316 S CB 0.624 63.804 63.200 -0.033 0.000 0.849 316 S HN 0.697 nan 8.310 nan 0.000 0.494 317 P HA 0.049 nan 4.420 nan 0.000 0.241 317 P C 0.911 178.193 177.300 -0.029 0.000 1.191 317 P CA 0.413 63.528 63.100 0.023 0.000 0.771 317 P CB -0.023 31.664 31.700 -0.021 0.000 0.929 318 S N -1.818 113.897 115.700 0.025 0.000 2.497 318 S HA 0.074 4.633 4.470 0.148 0.000 0.221 318 S C 0.568 175.180 174.600 0.021 0.000 1.037 318 S CA -0.482 57.719 58.200 0.001 0.000 0.920 318 S CB -1.120 62.075 63.200 -0.009 0.000 0.800 318 S HN -0.036 nan 8.310 nan 0.000 0.505 319 F N 4.529 124.390 119.950 -0.148 0.000 2.572 319 F HA 0.340 4.955 4.527 0.148 0.000 0.370 319 F C 0.452 176.091 175.800 -0.268 0.000 1.103 319 F CA -0.930 56.885 58.000 -0.308 0.000 1.286 319 F CB 0.285 38.926 39.000 -0.598 0.000 1.105 319 F HN 0.086 nan 8.300 nan 0.000 0.583 320 N N 6.250 124.410 118.700 -0.901 0.000 2.508 320 N HA -0.035 4.794 4.740 0.148 0.000 0.253 320 N C 0.310 175.336 175.510 -0.808 0.000 1.145 320 N CA -0.016 52.654 53.050 -0.634 0.000 0.973 320 N CB -0.056 38.148 38.487 -0.473 0.000 1.305 320 N HN 0.722 nan 8.380 nan 0.000 0.506 321 W N 2.902 123.922 121.300 -0.467 0.000 2.381 321 W HA 0.017 4.764 4.660 0.146 0.000 0.301 321 W C 2.273 178.659 176.519 -0.222 0.000 1.205 321 W CA 0.619 57.793 57.345 -0.285 0.000 1.285 321 W CB 0.008 29.377 29.460 -0.152 0.000 1.133 321 W HN 0.456 nan 8.180 nan 0.000 0.521 322 K N 0.917 121.331 120.400 0.023 0.000 2.148 322 K HA -0.197 4.212 4.320 0.148 0.000 0.204 322 K C 2.006 178.565 176.600 -0.069 0.000 1.050 322 K CA 1.420 57.698 56.287 -0.016 0.000 0.942 322 K CB -0.173 32.307 32.500 -0.032 0.000 0.724 322 K HN -0.010 nan 8.250 nan 0.000 0.446 323 K N 0.071 120.385 120.400 -0.143 0.000 2.217 323 K HA -0.068 4.341 4.320 0.148 0.000 0.202 323 K C 0.678 177.192 176.600 -0.144 0.000 1.051 323 K CA 1.583 57.780 56.287 -0.150 0.000 0.952 323 K CB 0.205 32.590 32.500 -0.193 0.000 0.736 323 K HN 0.140 nan 8.250 nan 0.000 0.453 324 N N -1.007 117.582 118.700 -0.185 0.000 2.210 324 N HA 0.151 4.980 4.740 0.148 0.000 0.203 324 N C -1.278 174.241 175.510 0.014 0.000 1.175 324 N CA -0.117 52.873 53.050 -0.100 0.000 0.894 324 N CB 0.957 39.352 38.487 -0.153 0.000 1.041 324 N HN -0.063 nan 8.380 nan 0.000 0.506 325 L N 1.362 122.604 121.223 0.033 0.000 2.431 325 L HA 0.333 4.761 4.340 0.148 0.000 0.266 325 L C -0.888 176.030 176.870 0.079 0.000 0.978 325 L CA -0.879 54.019 54.840 0.097 0.000 0.822 325 L CB 1.772 43.942 42.059 0.185 0.000 1.310 325 L HN 0.131 nan 8.230 nan 0.000 0.409 326 D N 0.299 120.741 120.400 0.071 0.000 2.358 326 D HA 0.053 4.782 4.640 0.148 0.000 0.244 326 D C 0.424 176.761 176.300 0.062 0.000 1.163 326 D CA -0.269 53.762 54.000 0.051 0.000 0.945 326 D CB 1.157 41.979 40.800 0.037 0.000 1.152 326 D HN 0.360 nan 8.370 nan 0.000 0.451 327 D N 0.397 120.820 120.400 0.039 0.000 2.149 327 D HA -0.127 4.601 4.640 0.148 0.000 0.198 327 D C 1.875 178.199 176.300 0.039 0.000 0.990 327 D CA 2.039 56.057 54.000 0.031 0.000 0.839 327 D CB -0.472 40.334 40.800 0.011 0.000 0.948 327 D HN 0.589 nan 8.370 nan 0.000 0.460 328 A N 0.150 122.994 122.820 0.040 0.000 1.969 328 A HA -0.116 4.293 4.320 0.148 0.000 0.218 328 A C 2.308 179.931 177.584 0.064 0.000 1.169 328 A CA 1.772 53.833 52.037 0.041 0.000 0.635 328 A CB -0.641 18.378 19.000 0.031 0.000 0.810 328 A HN 0.220 nan 8.150 nan 0.000 0.445 329 T N 0.323 114.932 114.554 0.093 0.000 2.770 329 T HA -0.040 4.398 4.350 0.148 0.000 0.263 329 T C 1.810 176.647 174.700 0.228 0.000 1.039 329 T CA 1.353 63.544 62.100 0.151 0.000 1.142 329 T CB -0.389 68.582 68.868 0.173 0.000 0.868 329 T HN 0.404 nan 8.240 nan 0.000 0.435 330 I N 1.637 122.320 120.570 0.188 0.000 2.208 330 I HA -0.232 4.027 4.170 0.148 0.000 0.245 330 I C 2.937 179.098 176.117 0.073 0.000 1.097 330 I CA 1.282 62.667 61.300 0.141 0.000 1.363 330 I CB -0.470 37.569 38.000 0.064 0.000 1.051 330 I HN 0.213 nan 8.210 nan 0.000 0.413 331 A N 1.334 124.185 122.820 0.053 0.000 1.972 331 A HA -0.221 4.188 4.320 0.148 0.000 0.219 331 A C 2.249 179.857 177.584 0.041 0.000 1.169 331 A CA 1.957 54.009 52.037 0.026 0.000 0.635 331 A CB -0.453 18.558 19.000 0.019 0.000 0.810 331 A HN 0.592 nan 8.150 nan 0.000 0.446 332 K N -2.359 118.078 120.400 0.061 0.000 2.367 332 K HA 0.186 4.595 4.320 0.148 0.000 0.194 332 K C 1.498 178.103 176.600 0.008 0.000 1.027 332 K CA 0.141 56.444 56.287 0.027 0.000 1.075 332 K CB -0.320 32.185 32.500 0.009 0.000 0.845 332 K HN 0.198 nan 8.250 nan 0.000 0.529 333 F N 3.010 122.913 119.950 -0.078 0.000 2.063 333 F HA -0.245 4.370 4.527 0.147 0.000 0.298 333 F C 2.335 177.996 175.800 -0.232 0.000 1.109 333 F CA 2.004 59.942 58.000 -0.103 0.000 1.212 333 F CB 0.030 39.023 39.000 -0.011 0.000 0.973 333 F HN 0.108 nan 8.300 nan 0.000 0.480 334 Q N -0.359 119.394 119.800 -0.079 0.000 2.172 334 Q HA -0.157 4.271 4.340 0.148 0.000 0.200 334 Q C 2.130 177.601 176.000 -0.881 0.000 0.964 334 Q CA 1.092 56.633 55.803 -0.436 0.000 0.855 334 Q CB -0.130 28.404 28.738 -0.339 0.000 0.918 334 Q HN 0.473 nan 8.270 nan 0.000 0.444 335 K N 0.682 120.782 120.400 -0.500 0.000 2.057 335 K HA -0.172 4.237 4.320 0.148 0.000 0.206 335 K C 1.900 178.334 176.600 -0.276 0.000 1.050 335 K CA 1.067 57.160 56.287 -0.324 0.000 0.935 335 K CB 0.042 32.522 32.500 -0.034 0.000 0.715 335 K HN 0.075 nan 8.250 nan 0.000 0.439 336 E N 1.319 121.354 120.200 -0.273 0.000 2.051 336 E HA -0.099 4.340 4.350 0.148 0.000 0.192 336 E C 1.891 178.329 176.600 -0.270 0.000 0.991 336 E CA 0.912 57.163 56.400 -0.248 0.000 0.799 336 E CB -0.086 29.440 29.700 -0.291 0.000 0.748 336 E HN 0.150 nan 8.360 nan 0.000 0.449 337 L N -0.509 120.480 121.223 -0.391 0.000 2.191 337 L HA -0.091 4.338 4.340 0.148 0.000 0.212 337 L C 2.356 179.180 176.870 -0.078 0.000 1.103 337 L CA 0.989 55.677 54.840 -0.253 0.000 0.769 337 L CB -0.639 41.130 42.059 -0.483 0.000 0.908 337 L HN 0.295 nan 8.230 nan 0.000 0.438 338 G N -0.213 108.445 108.800 -0.236 0.000 2.433 338 G HA2 -0.268 3.781 3.960 0.148 0.000 0.216 338 G HA3 -0.268 3.781 3.960 0.148 0.000 0.216 338 G C 1.779 176.675 174.900 -0.006 0.000 1.186 338 G CA 0.760 45.815 45.100 -0.075 0.000 0.779 338 G HN 0.455 nan 8.290 nan 0.000 0.543 339 A N 0.585 123.382 122.820 -0.038 0.000 1.978 339 A HA -0.006 4.403 4.320 0.148 0.000 0.220 339 A C 2.419 179.974 177.584 -0.050 0.000 1.170 339 A CA 1.808 53.824 52.037 -0.035 0.000 0.636 339 A CB -0.368 18.606 19.000 -0.043 0.000 0.810 339 A HN 0.420 nan 8.150 nan 0.000 0.448 340 M N -1.852 117.720 119.600 -0.046 0.000 2.476 340 M HA 0.089 4.658 4.480 0.148 0.000 0.262 340 M C 1.429 177.667 176.300 -0.104 0.000 1.079 340 M CA 1.093 56.364 55.300 -0.047 0.000 1.104 340 M CB 0.017 32.628 32.600 0.019 0.000 1.409 340 M HN 0.672 nan 8.290 nan 0.000 0.467 341 G N -0.313 108.423 108.800 -0.107 0.000 2.159 341 G HA2 -0.217 3.832 3.960 0.148 0.000 0.170 341 G HA3 -0.217 3.832 3.960 0.148 0.000 0.170 341 G C -0.444 174.368 174.900 -0.148 0.000 1.007 341 G CA -0.759 44.286 45.100 -0.092 0.000 0.672 341 G HN 0.472 nan 8.290 nan 0.000 0.507 342 Y N 1.420 121.772 120.300 0.087 0.000 2.627 342 Y HA 0.407 5.046 4.550 0.147 0.000 0.347 342 Y C 1.620 177.586 175.900 0.110 0.000 1.099 342 Y CA -0.510 57.648 58.100 0.096 0.000 1.408 342 Y CB 0.823 39.296 38.460 0.022 0.000 1.247 342 Y HN -0.071 nan 8.280 nan 0.000 0.506 343 K N 1.862 122.424 120.400 0.270 0.000 2.314 343 K HA 0.045 4.454 4.320 0.148 0.000 0.198 343 K C -0.381 176.437 176.600 0.364 0.000 1.045 343 K CA 0.315 56.764 56.287 0.268 0.000 0.988 343 K CB 0.296 32.895 32.500 0.164 0.000 0.783 343 K HN 0.410 nan 8.250 nan 0.000 0.484 344 F N 2.091 122.169 119.950 0.213 0.000 2.427 344 F HA 0.295 4.910 4.527 0.147 0.000 0.348 344 F C -0.750 175.171 175.800 0.202 0.000 1.125 344 F CA -0.721 57.411 58.000 0.220 0.000 0.989 344 F CB 1.080 40.209 39.000 0.215 0.000 1.165 344 F HN -0.175 nan 8.300 nan 0.000 0.442 345 Q N 6.150 125.718 119.800 -0.387 0.000 2.413 345 Q HA 0.689 5.118 4.340 0.148 0.000 0.276 345 Q C -1.570 174.117 176.000 -0.521 0.000 1.099 345 Q CA -0.921 54.621 55.803 -0.436 0.000 0.814 345 Q CB 3.207 31.836 28.738 -0.181 0.000 1.379 345 Q HN 0.647 nan 8.270 nan 0.000 0.436 346 F N -1.639 117.987 119.950 -0.541 0.000 2.713 346 F HA 0.651 5.267 4.527 0.149 0.000 0.311 346 F C -1.357 174.239 175.800 -0.341 0.000 1.141 346 F CA -1.295 56.404 58.000 -0.502 0.000 0.939 346 F CB 1.029 39.572 39.000 -0.762 0.000 1.325 346 F HN 0.293 nan 8.300 nan 0.000 0.453 347 I N 2.161 122.710 120.570 -0.034 0.000 2.359 347 I HA 0.197 4.456 4.170 0.148 0.000 0.284 347 I C 1.001 177.185 176.117 0.112 0.000 1.018 347 I CA -0.502 60.789 61.300 -0.014 0.000 1.173 347 I CB 1.832 39.819 38.000 -0.022 0.000 1.326 347 I HN 0.949 nan 8.210 nan 0.000 0.462 348 T N 3.893 118.530 114.554 0.138 0.000 2.653 348 T HA -0.179 4.260 4.350 0.148 0.000 0.268 348 T C 1.101 175.970 174.700 0.281 0.000 1.035 348 T CA 1.317 63.586 62.100 0.282 0.000 1.154 348 T CB -0.186 68.841 68.868 0.264 0.000 0.862 348 T HN 0.516 nan 8.240 nan 0.000 0.441 349 L N 0.747 122.056 121.223 0.143 0.000 2.984 349 L HA 0.549 4.978 4.340 0.148 0.000 0.246 349 L C 2.450 179.490 176.870 0.283 0.000 1.268 349 L CA -0.058 54.867 54.840 0.142 0.000 1.054 349 L CB -0.386 41.577 42.059 -0.160 0.000 1.393 349 L HN 0.301 nan 8.230 nan 0.000 0.532 350 A N 0.750 123.710 122.820 0.233 0.000 1.940 350 A HA -0.106 4.303 4.320 0.148 0.000 0.219 350 A C 2.278 179.991 177.584 0.215 0.000 1.176 350 A CA 1.959 54.118 52.037 0.203 0.000 0.631 350 A CB -0.530 18.550 19.000 0.132 0.000 0.814 350 A HN 0.489 nan 8.150 nan 0.000 0.446 351 G N -1.569 107.362 108.800 0.218 0.000 2.403 351 G HA2 -0.108 3.941 3.960 0.148 0.000 0.216 351 G HA3 -0.108 3.941 3.960 0.148 0.000 0.216 351 G C 1.423 176.440 174.900 0.195 0.000 1.154 351 G CA 0.924 46.135 45.100 0.186 0.000 0.784 351 G HN 0.514 nan 8.290 nan 0.000 0.538 352 F N 1.271 121.267 119.950 0.076 0.000 2.069 352 F HA -0.129 4.488 4.527 0.150 0.000 0.298 352 F C 2.722 178.486 175.800 -0.059 0.000 1.113 352 F CA 1.991 59.995 58.000 0.008 0.000 1.214 352 F CB -0.159 38.825 39.000 -0.028 0.000 0.978 352 F HN 0.178 nan 8.300 nan 0.000 0.474 353 H N -0.085 119.123 119.070 0.230 0.000 2.389 353 H HA 0.018 4.663 4.556 0.148 0.000 0.299 353 H C 2.375 177.734 175.328 0.052 0.000 1.081 353 H CA 1.141 57.246 56.048 0.094 0.000 1.345 353 H CB -0.783 29.063 29.762 0.140 0.000 1.393 353 H HN 0.442 nan 8.280 nan 0.000 0.520 354 A N 1.445 124.367 122.820 0.169 0.000 1.845 354 A HA -0.142 4.267 4.320 0.148 0.000 0.215 354 A C 2.599 180.233 177.584 0.083 0.000 1.195 354 A CA 1.430 53.543 52.037 0.127 0.000 0.616 354 A CB -1.017 18.043 19.000 0.100 0.000 0.832 354 A HN 0.356 nan 8.150 nan 0.000 0.443 355 L N -0.328 120.910 121.223 0.025 0.000 2.017 355 L HA -0.207 4.222 4.340 0.148 0.000 0.208 355 L C 2.164 178.997 176.870 -0.062 0.000 1.073 355 L CA 2.011 56.840 54.840 -0.018 0.000 0.745 355 L CB -0.405 41.640 42.059 -0.024 0.000 0.894 355 L HN 0.373 nan 8.230 nan 0.000 0.432 356 N N -1.189 117.415 118.700 -0.160 0.000 2.216 356 N HA -0.223 4.606 4.740 0.148 0.000 0.183 356 N C 1.756 177.268 175.510 0.003 0.000 1.017 356 N CA 1.527 54.474 53.050 -0.173 0.000 0.861 356 N CB -0.319 37.887 38.487 -0.468 0.000 0.986 356 N HN 0.466 nan 8.380 nan 0.000 0.428 357 Y N 2.460 122.732 120.300 -0.047 0.000 2.133 357 Y HA -0.185 4.454 4.550 0.147 0.000 0.287 357 Y C 2.680 178.622 175.900 0.071 0.000 1.134 357 Y CA 1.911 60.027 58.100 0.028 0.000 1.133 357 Y CB -0.715 37.758 38.460 0.021 0.000 0.987 357 Y HN 0.083 nan 8.280 nan 0.000 0.502 358 S N -0.046 115.580 115.700 -0.123 0.000 2.387 358 S HA -0.292 4.267 4.470 0.148 0.000 0.230 358 S C 1.996 176.489 174.600 -0.178 0.000 1.035 358 S CA 1.741 59.817 58.200 -0.207 0.000 1.014 358 S CB -0.751 62.416 63.200 -0.055 0.000 0.836 358 S HN 0.546 nan 8.310 nan 0.000 0.466 359 M N 1.199 120.746 119.600 -0.089 0.000 2.134 359 M HA 0.233 4.802 4.480 0.148 0.000 0.262 359 M C 1.773 178.046 176.300 -0.045 0.000 1.076 359 M CA 0.894 56.156 55.300 -0.062 0.000 1.143 359 M CB -1.227 31.354 32.600 -0.031 0.000 1.346 359 M HN 0.337 nan 8.290 nan 0.000 0.421 360 F N 0.970 120.844 119.950 -0.127 0.000 2.087 360 F HA -0.336 4.280 4.527 0.148 0.000 0.299 360 F C 2.080 177.821 175.800 -0.097 0.000 1.100 360 F CA 2.502 60.452 58.000 -0.084 0.000 1.226 360 F CB -0.795 38.164 39.000 -0.068 0.000 0.983 360 F HN 0.409 nan 8.300 nan 0.000 0.479 361 N N 0.686 119.317 118.700 -0.115 0.000 2.043 361 N HA -0.225 4.604 4.740 0.148 0.000 0.193 361 N C 2.053 177.460 175.510 -0.173 0.000 1.037 361 N CA 1.906 54.831 53.050 -0.209 0.000 0.851 361 N CB -0.639 37.551 38.487 -0.493 0.000 1.027 361 N HN 0.525 nan 8.380 nan 0.000 0.422 362 L N -0.075 121.048 121.223 -0.167 0.000 1.990 362 L HA -0.215 4.214 4.340 0.148 0.000 0.213 362 L C 2.164 178.994 176.870 -0.067 0.000 1.072 362 L CA 1.865 56.643 54.840 -0.104 0.000 0.755 362 L CB -0.692 41.301 42.059 -0.110 0.000 0.889 362 L HN 0.321 nan 8.230 nan 0.000 0.432 363 A N -1.418 121.333 122.820 -0.116 0.000 1.908 363 A HA -0.311 4.098 4.320 0.148 0.000 0.218 363 A C 2.227 179.756 177.584 -0.091 0.000 1.181 363 A CA 1.825 53.817 52.037 -0.075 0.000 0.627 363 A CB -1.078 17.853 19.000 -0.115 0.000 0.818 363 A HN 0.676 nan 8.150 nan 0.000 0.445 364 H N -0.490 118.360 119.070 -0.366 0.000 2.353 364 H HA -0.115 4.530 4.556 0.148 0.000 0.300 364 H C 2.283 177.520 175.328 -0.151 0.000 1.090 364 H CA 1.782 57.612 56.048 -0.363 0.000 1.327 364 H CB -0.250 29.166 29.762 -0.577 0.000 1.383 364 H HN 0.445 nan 8.280 nan 0.000 0.508 365 G N -0.649 108.126 108.800 -0.042 0.000 2.394 365 G HA2 -0.292 3.757 3.960 0.148 0.000 0.215 365 G HA3 -0.292 3.757 3.960 0.148 0.000 0.215 365 G C 1.656 176.550 174.900 -0.011 0.000 1.165 365 G CA 0.538 45.623 45.100 -0.026 0.000 0.784 365 G HN 0.486 nan 8.290 nan 0.000 0.535 366 Y N 2.151 122.395 120.300 -0.093 0.000 2.165 366 Y HA -0.071 4.568 4.550 0.148 0.000 0.286 366 Y C 2.847 178.689 175.900 -0.097 0.000 1.155 366 Y CA 1.313 59.371 58.100 -0.069 0.000 1.164 366 Y CB -0.300 38.130 38.460 -0.049 0.000 0.978 366 Y HN 0.239 nan 8.280 nan 0.000 0.513 367 A N -0.154 122.603 122.820 -0.106 0.000 2.070 367 A HA -0.125 4.284 4.320 0.148 0.000 0.220 367 A C 2.177 179.629 177.584 -0.220 0.000 1.159 367 A CA 1.763 53.683 52.037 -0.194 0.000 0.656 367 A CB -0.365 18.537 19.000 -0.163 0.000 0.800 367 A HN 0.569 nan 8.150 nan 0.000 0.453 368 R N -1.902 118.473 120.500 -0.210 0.000 2.194 368 R HA 0.060 4.489 4.340 0.148 0.000 0.194 368 R C 1.586 177.807 176.300 -0.131 0.000 0.985 368 R CA 1.228 57.225 56.100 -0.172 0.000 1.104 368 R CB 0.127 30.316 30.300 -0.187 0.000 1.092 368 R HN 0.542 nan 8.270 nan 0.000 0.555 369 T N -1.962 112.524 114.554 -0.113 0.000 3.145 369 T HA 0.239 4.678 4.350 0.148 0.000 0.281 369 T C 0.149 174.801 174.700 -0.080 0.000 1.003 369 T CA -0.397 61.658 62.100 -0.075 0.000 0.901 369 T CB 0.463 69.313 68.868 -0.030 0.000 1.112 369 T HN 0.002 nan 8.240 nan 0.000 0.535 370 Q N 0.623 120.316 119.800 -0.179 0.000 1.802 370 Q HA -0.256 4.173 4.340 0.148 0.000 0.387 370 Q C 1.291 177.306 176.000 0.026 0.000 0.822 370 Q CA 2.086 57.723 55.803 -0.277 0.000 0.840 370 Q CB -1.352 27.239 28.738 -0.245 0.000 3.553 370 Q HN 0.330 nan 8.270 nan 0.000 0.735 371 M N -0.055 119.581 119.600 0.060 0.000 2.374 371 M HA -0.039 4.530 4.480 0.148 0.000 0.264 371 M C 1.808 178.210 176.300 0.170 0.000 1.067 371 M CA 1.815 57.214 55.300 0.166 0.000 1.103 371 M CB -0.935 31.724 32.600 0.098 0.000 1.402 371 M HN 0.435 nan 8.290 nan 0.000 0.444 372 S N 0.989 116.749 115.700 0.099 0.000 2.419 372 S HA -0.046 4.513 4.470 0.148 0.000 0.233 372 S C 2.074 176.725 174.600 0.085 0.000 1.016 372 S CA 1.162 59.409 58.200 0.078 0.000 0.974 372 S CB -0.261 62.963 63.200 0.039 0.000 0.786 372 S HN 0.589 nan 8.310 nan 0.000 0.492 373 A N 0.714 123.605 122.820 0.117 0.000 1.929 373 A HA 0.082 4.491 4.320 0.148 0.000 0.216 373 A C 1.837 179.478 177.584 0.095 0.000 1.176 373 A CA 0.846 52.943 52.037 0.100 0.000 0.628 373 A CB -0.687 18.391 19.000 0.129 0.000 0.816 373 A HN 0.500 nan 8.150 nan 0.000 0.444 374 F N 0.744 120.716 119.950 0.037 0.000 2.186 374 F HA -0.106 4.510 4.527 0.148 0.000 0.299 374 F C 2.075 177.850 175.800 -0.042 0.000 1.090 374 F CA 1.672 59.656 58.000 -0.026 0.000 1.307 374 F CB -0.061 38.921 39.000 -0.030 0.000 1.019 374 F HN 0.019 nan 8.300 nan 0.000 0.489 375 V N 0.698 120.659 119.914 0.079 0.000 2.407 375 V HA -0.263 3.945 4.120 0.148 0.000 0.248 375 V C 2.354 178.368 176.094 -0.135 0.000 1.055 375 V CA 1.996 64.287 62.300 -0.015 0.000 1.049 375 V CB -0.746 31.130 31.823 0.087 0.000 0.662 375 V HN 0.324 nan 8.190 nan 0.000 0.455 376 E N 0.023 120.160 120.200 -0.104 0.000 2.070 376 E HA -0.266 4.173 4.350 0.148 0.000 0.197 376 E C 2.188 178.660 176.600 -0.213 0.000 1.004 376 E CA 1.581 57.912 56.400 -0.114 0.000 0.805 376 E CB -0.380 29.279 29.700 -0.069 0.000 0.744 376 E HN 0.484 nan 8.360 nan 0.000 0.451 377 L N 1.410 122.434 121.223 -0.332 0.000 2.056 377 L HA -0.179 4.250 4.340 0.148 0.000 0.207 377 L C 2.497 179.044 176.870 -0.537 0.000 1.078 377 L CA 1.865 56.450 54.840 -0.423 0.000 0.749 377 L CB -0.655 41.097 42.059 -0.512 0.000 0.901 377 L HN 0.083 nan 8.230 nan 0.000 0.433 378 Q N -1.393 117.956 119.800 -0.751 0.000 2.124 378 Q HA -0.227 4.202 4.340 0.148 0.000 0.202 378 Q C 2.094 177.601 176.000 -0.822 0.000 0.977 378 Q CA 1.554 56.883 55.803 -0.790 0.000 0.850 378 Q CB -0.022 28.317 28.738 -0.665 0.000 0.901 378 Q HN 0.571 nan 8.270 nan 0.000 0.429 379 Q N -0.394 119.151 119.800 -0.425 0.000 2.167 379 Q HA -0.089 4.340 4.340 0.148 0.000 0.202 379 Q C 1.959 177.896 176.000 -0.106 0.000 0.970 379 Q CA 1.253 56.972 55.803 -0.140 0.000 0.855 379 Q CB -0.252 28.492 28.738 0.011 0.000 0.911 379 Q HN 0.474 nan 8.270 nan 0.000 0.438 380 A N 1.326 124.043 122.820 -0.173 0.000 1.902 380 A HA -0.205 4.204 4.320 0.148 0.000 0.217 380 A C 1.971 179.471 177.584 -0.141 0.000 1.181 380 A CA 1.474 53.431 52.037 -0.133 0.000 0.623 380 A CB -0.452 18.454 19.000 -0.157 0.000 0.818 380 A HN 0.381 nan 8.150 nan 0.000 0.443 381 E N -0.927 119.136 120.200 -0.228 0.000 2.160 381 E HA -0.177 4.261 4.350 0.148 0.000 0.195 381 E C 1.658 178.318 176.600 0.099 0.000 0.991 381 E CA 1.238 57.578 56.400 -0.100 0.000 0.810 381 E CB -0.323 29.319 29.700 -0.096 0.000 0.742 381 E HN 0.808 nan 8.360 nan 0.000 0.466 382 F N 0.591 120.582 119.950 0.067 0.000 2.186 382 F HA -0.131 4.485 4.527 0.148 0.000 0.299 382 F C 2.541 178.376 175.800 0.060 0.000 1.090 382 F CA 0.264 58.305 58.000 0.069 0.000 1.307 382 F CB -0.099 38.923 39.000 0.037 0.000 1.019 382 F HN 0.058 nan 8.300 nan 0.000 0.489 383 A N 0.185 123.132 122.820 0.211 0.000 2.019 383 A HA -0.069 4.340 4.320 0.148 0.000 0.219 383 A C 2.240 179.883 177.584 0.098 0.000 1.164 383 A CA 1.451 53.559 52.037 0.118 0.000 0.644 383 A CB -0.931 18.105 19.000 0.060 0.000 0.805 383 A HN 0.316 nan 8.150 nan 0.000 0.449 384 A N -0.417 122.463 122.820 0.101 0.000 2.119 384 A HA 0.334 4.743 4.320 0.148 0.000 0.217 384 A C 2.311 180.025 177.584 0.217 0.000 1.153 384 A CA 1.395 53.492 52.037 0.100 0.000 0.692 384 A CB -0.678 18.291 19.000 -0.053 0.000 0.799 384 A HN 0.907 nan 8.150 nan 0.000 0.458 385 A N 0.890 123.854 122.820 0.240 0.000 1.908 385 A HA -0.218 4.190 4.320 0.148 0.000 0.218 385 A C 1.688 179.351 177.584 0.132 0.000 1.181 385 A CA 1.782 53.940 52.037 0.202 0.000 0.627 385 A CB -0.575 18.534 19.000 0.182 0.000 0.818 385 A HN 0.503 nan 8.150 nan 0.000 0.445 386 D N 0.109 120.571 120.400 0.105 0.000 2.149 386 D HA -0.188 4.541 4.640 0.148 0.000 0.194 386 D C 1.450 177.791 176.300 0.068 0.000 1.001 386 D CA 1.721 55.764 54.000 0.071 0.000 0.849 386 D CB -0.313 40.521 40.800 0.056 0.000 0.939 386 D HN 0.535 nan 8.370 nan 0.000 0.449 387 K N -0.768 119.681 120.400 0.082 0.000 2.417 387 K HA 0.256 4.665 4.320 0.148 0.000 0.196 387 K C 0.976 177.630 176.600 0.089 0.000 1.023 387 K CA 0.415 56.743 56.287 0.069 0.000 1.122 387 K CB 1.010 33.541 32.500 0.052 0.000 0.850 387 K HN 0.216 nan 8.250 nan 0.000 0.521 388 G N 1.334 110.202 108.800 0.114 0.000 2.184 388 G HA2 -0.241 3.807 3.960 0.148 0.000 0.206 388 G HA3 -0.241 3.807 3.960 0.148 0.000 0.206 388 G C -0.355 174.647 174.900 0.170 0.000 0.995 388 G CA -0.688 44.479 45.100 0.112 0.000 0.651 388 G HN 0.273 nan 8.290 nan 0.000 0.511 389 F N 3.687 123.661 119.950 0.040 0.000 2.462 389 F HA 0.499 5.115 4.527 0.147 0.000 0.360 389 F C 1.688 177.524 175.800 0.059 0.000 1.134 389 F CA 0.605 58.632 58.000 0.046 0.000 1.148 389 F CB 0.996 40.018 39.000 0.036 0.000 1.147 389 F HN 0.120 nan 8.300 nan 0.000 0.550 390 T N 1.614 115.954 114.554 -0.357 0.000 3.044 390 T HA 0.196 4.635 4.350 0.148 0.000 0.250 390 T C 1.756 176.192 174.700 -0.440 0.000 1.081 390 T CA 0.469 62.401 62.100 -0.281 0.000 1.040 390 T CB -0.022 68.775 68.868 -0.117 0.000 0.962 390 T HN 0.521 nan 8.240 nan 0.000 0.506 391 A N 1.783 124.049 122.820 -0.922 0.000 2.248 391 A HA 0.234 4.642 4.320 0.148 0.000 0.210 391 A C 2.354 179.754 177.584 -0.307 0.000 1.174 391 A CA 0.953 52.633 52.037 -0.596 0.000 0.750 391 A CB -0.950 17.694 19.000 -0.594 0.000 0.780 391 A HN 0.569 nan 8.150 nan 0.000 0.478 392 V N -1.721 118.029 119.914 -0.275 0.000 2.515 392 V HA -0.128 4.081 4.120 0.148 0.000 0.250 392 V C 1.186 177.350 176.094 0.116 0.000 1.058 392 V CA 1.533 63.844 62.300 0.020 0.000 1.064 392 V CB -0.871 31.042 31.823 0.150 0.000 0.675 392 V HN 0.463 nan 8.190 nan 0.000 0.461 393 K N 1.489 121.921 120.400 0.053 0.000 2.715 393 K HA 0.123 4.531 4.320 0.148 0.000 0.248 393 K C 1.340 177.968 176.600 0.048 0.000 1.276 393 K CA 0.320 56.652 56.287 0.075 0.000 1.209 393 K CB -0.455 32.055 32.500 0.017 0.000 1.509 393 K HN 0.863 nan 8.250 nan 0.000 0.261 394 H N -1.028 118.033 119.070 -0.015 0.000 2.457 394 H HA -0.145 4.500 4.556 0.148 0.000 0.297 394 H C 1.384 176.710 175.328 -0.005 0.000 1.092 394 H CA 0.865 56.903 56.048 -0.016 0.000 1.309 394 H CB 0.240 30.008 29.762 0.010 0.000 1.382 394 H HN 0.276 nan 8.280 nan 0.000 0.535 395 Q N 0.913 120.400 119.800 -0.521 0.000 2.049 395 Q HA -0.081 4.348 4.340 0.148 0.000 0.198 395 Q C 2.487 178.406 176.000 -0.136 0.000 0.971 395 Q CA 1.141 56.723 55.803 -0.368 0.000 0.833 395 Q CB -0.327 28.198 28.738 -0.356 0.000 0.896 395 Q HN 0.575 nan 8.270 nan 0.000 0.434 396 R N 0.962 121.404 120.500 -0.096 0.000 2.105 396 R HA -0.192 4.237 4.340 0.148 0.000 0.239 396 R C 1.968 178.242 176.300 -0.044 0.000 1.135 396 R CA 1.610 57.685 56.100 -0.043 0.000 0.967 396 R CB 0.030 30.311 30.300 -0.032 0.000 0.861 396 R HN 0.131 nan 8.270 nan 0.000 0.442 397 E N 0.011 120.176 120.200 -0.058 0.000 2.085 397 E HA -0.150 4.289 4.350 0.148 0.000 0.194 397 E C 1.707 178.270 176.600 -0.061 0.000 0.994 397 E CA 1.720 58.079 56.400 -0.069 0.000 0.801 397 E CB 0.072 29.733 29.700 -0.065 0.000 0.743 397 E HN 0.353 nan 8.360 nan 0.000 0.453 398 V N -3.248 116.648 119.914 -0.029 0.000 3.573 398 V HA 0.359 4.568 4.120 0.148 0.000 0.270 398 V C 1.242 177.370 176.094 0.056 0.000 1.221 398 V CA 0.653 62.953 62.300 0.000 0.000 1.163 398 V CB -0.305 31.525 31.823 0.012 0.000 0.847 398 V HN 0.327 nan 8.190 nan 0.000 0.468 399 G N -0.187 108.646 108.800 0.056 0.000 2.141 399 G HA2 -0.234 3.815 3.960 0.148 0.000 0.195 399 G HA3 -0.234 3.815 3.960 0.148 0.000 0.195 399 G C 0.367 175.429 174.900 0.269 0.000 1.012 399 G CA 0.389 45.577 45.100 0.147 0.000 0.696 399 G HN 0.454 nan 8.290 nan 0.000 0.508 400 T N 0.113 114.752 114.554 0.142 0.000 2.746 400 T HA 0.027 4.465 4.350 0.148 0.000 0.267 400 T C 2.598 177.372 174.700 0.124 0.000 1.039 400 T CA 2.256 64.430 62.100 0.124 0.000 1.142 400 T CB -0.359 68.519 68.868 0.016 0.000 0.866 400 T HN 0.942 nan 8.240 nan 0.000 0.444 401 G N -0.014 108.837 108.800 0.084 0.000 2.418 401 G HA2 -0.235 3.813 3.960 0.148 0.000 0.217 401 G HA3 -0.235 3.813 3.960 0.148 0.000 0.217 401 G C 1.380 176.324 174.900 0.073 0.000 1.158 401 G CA 0.720 45.858 45.100 0.062 0.000 0.771 401 G HN 0.544 nan 8.290 nan 0.000 0.545 402 Y N 0.608 120.884 120.300 -0.040 0.000 2.128 402 Y HA -0.056 4.584 4.550 0.149 0.000 0.284 402 Y C 2.249 178.047 175.900 -0.169 0.000 1.154 402 Y CA 1.584 59.600 58.100 -0.139 0.000 1.149 402 Y CB -0.301 38.004 38.460 -0.259 0.000 0.976 402 Y HN 0.177 nan 8.280 nan 0.000 0.505 403 F N 0.175 120.124 119.950 -0.000 0.000 2.456 403 F HA -0.097 4.519 4.527 0.147 0.000 0.298 403 F C 1.859 177.599 175.800 -0.100 0.000 1.104 403 F CA 0.929 58.876 58.000 -0.089 0.000 1.435 403 F CB -0.106 38.914 39.000 0.034 0.000 1.078 403 F HN 0.057 nan 8.300 nan 0.000 0.546 404 D N 0.198 120.651 120.400 0.087 0.000 2.224 404 D HA -0.097 4.632 4.640 0.148 0.000 0.205 404 D C 2.303 178.583 176.300 -0.035 0.000 0.965 404 D CA 1.079 55.096 54.000 0.028 0.000 0.852 404 D CB -0.413 40.402 40.800 0.025 0.000 0.947 404 D HN 0.223 nan 8.370 nan 0.000 0.494 405 A N 0.572 123.332 122.820 -0.100 0.000 1.877 405 A HA -0.138 4.271 4.320 0.148 0.000 0.216 405 A C 2.460 179.940 177.584 -0.174 0.000 1.186 405 A CA 1.204 53.152 52.037 -0.149 0.000 0.620 405 A CB -0.728 18.145 19.000 -0.212 0.000 0.822 405 A HN 0.147 nan 8.150 nan 0.000 0.443 406 V N -0.203 119.557 119.914 -0.256 0.000 2.427 406 V HA -0.207 4.002 4.120 0.148 0.000 0.248 406 V C 2.722 178.784 176.094 -0.053 0.000 1.051 406 V CA 2.381 64.572 62.300 -0.182 0.000 1.048 406 V CB -1.282 30.425 31.823 -0.193 0.000 0.666 406 V HN 0.611 nan 8.190 nan 0.000 0.456 407 T N -0.429 114.118 114.554 -0.012 0.000 2.684 407 T HA -0.278 4.160 4.350 0.148 0.000 0.267 407 T C 1.941 176.634 174.700 -0.012 0.000 1.036 407 T CA 1.782 63.885 62.100 0.005 0.000 1.148 407 T CB -0.261 68.618 68.868 0.018 0.000 0.863 407 T HN 0.529 nan 8.240 nan 0.000 0.436 408 Q N 0.233 120.018 119.800 -0.025 0.000 2.119 408 Q HA -0.059 4.370 4.340 0.148 0.000 0.201 408 Q C 2.576 178.561 176.000 -0.025 0.000 0.972 408 Q CA 1.390 57.179 55.803 -0.023 0.000 0.847 408 Q CB -0.248 28.474 28.738 -0.026 0.000 0.903 408 Q HN 0.455 nan 8.270 nan 0.000 0.433 409 T N 0.089 114.621 114.554 -0.037 0.000 2.867 409 T HA -0.079 4.360 4.350 0.148 0.000 0.268 409 T C 1.907 176.596 174.700 -0.018 0.000 1.057 409 T CA 1.050 63.132 62.100 -0.031 0.000 1.136 409 T CB -0.012 68.830 68.868 -0.044 0.000 0.874 409 T HN 0.053 nan 8.240 nan 0.000 0.466 410 V N 0.746 120.651 119.914 -0.015 0.000 2.535 410 V HA 0.037 4.245 4.120 0.148 0.000 0.246 410 V C 0.931 177.022 176.094 -0.004 0.000 1.045 410 V CA 0.882 63.179 62.300 -0.005 0.000 1.058 410 V CB -0.174 31.649 31.823 0.001 0.000 0.689 410 V HN 0.415 nan 8.190 nan 0.000 0.461 411 E N 1.471 121.667 120.200 -0.005 0.000 2.081 411 E HA 0.592 5.031 4.350 0.148 0.000 0.281 411 E C 0.417 177.014 176.600 -0.005 0.000 0.986 411 E CA 0.548 56.946 56.400 -0.004 0.000 0.796 411 E CB 1.004 30.702 29.700 -0.003 0.000 1.085 411 E HN 0.435 nan 8.360 nan 0.000 0.398 412 R N 0.000 120.498 120.500 -0.004 0.000 2.786 412 R HA 0.000 4.429 4.340 0.148 0.000 0.208 412 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 412 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 412 R HN 0.000 nan 8.270 nan 0.000 0.535