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 1o9t_1_B DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 17 G C 0.000 174.905 174.900 0.008 0.000 0.946 17 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 18 A N 0.562 123.452 122.820 0.116 0.000 2.627 18 A HA 0.420 4.735 4.320 -0.007 0.000 0.227 18 A C 0.191 177.989 177.584 0.358 0.000 1.068 18 A CA 1.516 53.705 52.037 0.254 0.000 0.825 18 A CB -0.171 18.945 19.000 0.193 0.000 0.938 18 A HN 1.995 nan 8.150 nan 0.000 0.488 19 F N -0.978 119.050 119.950 0.131 0.000 2.793 19 F HA 0.586 5.108 4.527 -0.007 0.000 0.316 19 F C -1.096 174.811 175.800 0.179 0.000 1.147 19 F CA -1.604 56.460 58.000 0.106 0.000 0.930 19 F CB 0.217 39.256 39.000 0.065 0.000 1.277 19 F HN 0.957 nan 8.300 nan 0.000 0.443 20 M N 2.036 121.558 119.600 -0.130 0.000 2.662 20 M HA 0.906 5.382 4.480 -0.007 0.000 0.310 20 M C -2.131 173.976 176.300 -0.321 0.000 1.204 20 M CA -0.622 54.571 55.300 -0.179 0.000 0.891 20 M CB 3.138 35.692 32.600 -0.077 0.000 1.732 20 M HN 0.716 nan 8.290 nan 0.000 0.467 21 F N -0.314 119.445 119.950 -0.318 0.000 2.613 21 F HA 0.751 5.274 4.527 -0.006 0.000 0.310 21 F C -1.329 174.398 175.800 -0.122 0.000 1.085 21 F CA 0.006 57.789 58.000 -0.361 0.000 0.945 21 F CB 2.739 41.347 39.000 -0.653 0.000 1.298 21 F HN 0.793 nan 8.300 nan 0.000 0.455 22 T N 2.178 116.636 114.554 -0.160 0.000 2.900 22 T HA 0.711 5.057 4.350 -0.007 0.000 0.295 22 T C -1.251 173.507 174.700 0.097 0.000 1.044 22 T CA -0.753 61.344 62.100 -0.006 0.000 0.995 22 T CB 1.861 70.647 68.868 -0.138 0.000 1.072 22 T HN 0.503 nan 8.240 nan 0.000 0.473 23 S N 1.129 116.922 115.700 0.156 0.000 2.588 23 S HA 0.678 5.144 4.470 -0.007 0.000 0.275 23 S C -1.130 173.515 174.600 0.074 0.000 1.130 23 S CA -1.079 57.215 58.200 0.157 0.000 0.855 23 S CB 2.144 65.489 63.200 0.241 0.000 1.116 23 S HN 0.904 nan 8.310 nan 0.000 0.472 24 E N -0.356 119.871 120.200 0.045 0.000 2.445 24 E HA 0.840 5.186 4.350 -0.007 0.000 0.273 24 E C -1.070 175.534 176.600 0.007 0.000 0.961 24 E CA -0.855 55.562 56.400 0.027 0.000 0.807 24 E CB 1.992 31.704 29.700 0.020 0.000 1.362 24 E HN 0.402 nan 8.360 nan 0.000 0.453 25 S N -0.160 115.564 115.700 0.040 0.000 2.567 25 S HA 0.551 5.017 4.470 -0.007 0.000 0.270 25 S C -1.606 173.048 174.600 0.090 0.000 1.152 25 S CA -0.256 58.000 58.200 0.093 0.000 0.835 25 S CB 1.530 64.836 63.200 0.177 0.000 1.115 25 S HN 1.033 nan 8.310 nan 0.000 0.459 26 V N 0.913 120.867 119.914 0.067 0.000 2.914 26 V HA 1.017 5.133 4.120 -0.007 0.000 0.314 26 V C 0.708 176.837 176.094 0.058 0.000 1.084 26 V CA -0.245 62.073 62.300 0.030 0.000 0.963 26 V CB 1.045 32.739 31.823 -0.215 0.000 1.025 26 V HN 1.131 nan 8.190 nan 0.000 0.432 27 G N 0.843 109.716 108.800 0.123 0.000 2.616 27 G HA2 0.379 4.335 3.960 -0.007 0.000 0.268 27 G HA3 0.379 4.335 3.960 -0.007 0.000 0.268 27 G C 0.281 175.178 174.900 -0.004 0.000 1.213 27 G CA -0.118 45.033 45.100 0.084 0.000 0.926 27 G HN 0.933 nan 8.290 nan 0.000 0.523 28 E N -0.233 119.931 120.200 -0.060 0.000 2.333 28 E HA -0.056 4.290 4.350 -0.007 0.000 0.198 28 E C 2.262 178.911 176.600 0.082 0.000 1.007 28 E CA 0.714 57.087 56.400 -0.044 0.000 0.845 28 E CB 0.073 29.766 29.700 -0.013 0.000 0.766 28 E HN 0.512 nan 8.360 nan 0.000 0.507 29 G N 0.143 109.025 108.800 0.136 0.000 2.777 29 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.211 29 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.211 29 G C 0.436 175.512 174.900 0.293 0.000 1.149 29 G CA -0.308 44.966 45.100 0.289 0.000 0.785 29 G HN 0.250 nan 8.290 nan 0.000 0.536 30 H N 1.547 120.708 119.070 0.150 0.000 3.004 30 H HA 0.051 4.603 4.556 -0.007 0.000 0.316 30 H C -1.344 174.044 175.328 0.100 0.000 1.014 30 H CA -1.087 55.044 56.048 0.139 0.000 1.454 30 H CB 1.678 31.503 29.762 0.105 0.000 1.472 30 H HN -0.044 nan 8.280 nan 0.000 0.571 31 P HA -0.223 nan 4.420 nan 0.000 0.217 31 P C 1.029 178.366 177.300 0.061 0.000 1.162 31 P CA 1.678 64.742 63.100 -0.061 0.000 0.901 31 P CB 0.361 31.972 31.700 -0.149 0.000 0.793 32 D N -1.055 119.467 120.400 0.202 0.000 2.117 32 D HA -0.137 4.499 4.640 -0.007 0.000 0.197 32 D C 1.831 178.228 176.300 0.162 0.000 0.987 32 D CA 1.268 55.395 54.000 0.211 0.000 0.829 32 D CB -0.498 40.465 40.800 0.273 0.000 0.961 32 D HN 0.066 nan 8.370 nan 0.000 0.460 33 K N 0.382 120.908 120.400 0.210 0.000 2.283 33 K HA 0.086 4.402 4.320 -0.007 0.000 0.202 33 K C 2.004 178.644 176.600 0.067 0.000 1.048 33 K CA 0.144 56.492 56.287 0.101 0.000 0.948 33 K CB -0.167 32.372 32.500 0.065 0.000 0.742 33 K HN 0.208 nan 8.250 nan 0.000 0.458 34 I N -0.451 120.160 120.570 0.068 0.000 2.286 34 I HA -0.324 3.842 4.170 -0.007 0.000 0.245 34 I C 1.754 177.875 176.117 0.008 0.000 1.104 34 I CA 0.861 62.171 61.300 0.017 0.000 1.397 34 I CB -0.241 37.725 38.000 -0.057 0.000 1.072 34 I HN 0.155 nan 8.210 nan 0.000 0.417 35 C N 0.466 119.780 119.300 0.023 0.000 2.440 35 C HA -0.132 4.324 4.460 -0.007 0.000 0.278 35 C C 2.423 177.434 174.990 0.035 0.000 1.295 35 C CA 0.440 59.473 59.018 0.025 0.000 1.738 35 C CB -0.947 26.811 27.740 0.031 0.000 1.987 35 C HN 0.510 nan 8.230 nan 0.000 0.492 36 D N 0.430 120.858 120.400 0.047 0.000 2.117 36 D HA -0.131 4.505 4.640 -0.007 0.000 0.197 36 D C 2.302 178.638 176.300 0.060 0.000 0.987 36 D CA 1.311 55.347 54.000 0.059 0.000 0.829 36 D CB -0.397 40.449 40.800 0.075 0.000 0.961 36 D HN 0.627 nan 8.370 nan 0.000 0.460 37 Q N 0.073 119.900 119.800 0.045 0.000 2.049 37 Q HA -0.035 4.301 4.340 -0.007 0.000 0.198 37 Q C 2.548 178.571 176.000 0.039 0.000 0.971 37 Q CA 0.658 56.484 55.803 0.039 0.000 0.833 37 Q CB 0.075 28.831 28.738 0.029 0.000 0.896 37 Q HN 0.315 nan 8.270 nan 0.000 0.434 38 I N 0.515 121.106 120.570 0.034 0.000 2.208 38 I HA -0.294 3.872 4.170 -0.007 0.000 0.245 38 I C 2.248 178.401 176.117 0.060 0.000 1.097 38 I CA 0.971 62.297 61.300 0.042 0.000 1.363 38 I CB -0.242 37.777 38.000 0.033 0.000 1.051 38 I HN 0.112 nan 8.210 nan 0.000 0.413 39 S N 0.253 115.984 115.700 0.051 0.000 2.368 39 S HA -0.189 4.277 4.470 -0.007 0.000 0.225 39 S C 1.589 176.224 174.600 0.059 0.000 1.030 39 S CA 1.368 59.596 58.200 0.048 0.000 0.999 39 S CB -0.266 62.952 63.200 0.029 0.000 0.844 39 S HN 0.433 nan 8.310 nan 0.000 0.459 40 D N 1.249 121.691 120.400 0.070 0.000 2.234 40 D HA 0.147 4.783 4.640 -0.007 0.000 0.205 40 D C 2.008 178.377 176.300 0.116 0.000 0.962 40 D CA 0.785 54.846 54.000 0.101 0.000 0.855 40 D CB -0.254 40.624 40.800 0.130 0.000 0.951 40 D HN 0.367 nan 8.370 nan 0.000 0.500 41 A N 0.442 123.314 122.820 0.085 0.000 1.930 41 A HA -0.104 4.212 4.320 -0.007 0.000 0.217 41 A C 2.407 180.054 177.584 0.106 0.000 1.175 41 A CA 0.903 52.983 52.037 0.072 0.000 0.627 41 A CB -0.509 18.516 19.000 0.042 0.000 0.815 41 A HN 0.142 nan 8.150 nan 0.000 0.443 42 V N -0.245 119.749 119.914 0.134 0.000 2.667 42 V HA -0.171 3.945 4.120 -0.007 0.000 0.252 42 V C 2.413 178.641 176.094 0.224 0.000 1.065 42 V CA 1.668 64.091 62.300 0.206 0.000 1.083 42 V CB -0.629 31.336 31.823 0.238 0.000 0.692 42 V HN 0.582 nan 8.190 nan 0.000 0.468 43 L N 0.422 121.733 121.223 0.148 0.000 2.072 43 L HA -0.079 4.257 4.340 -0.007 0.000 0.205 43 L C 1.998 179.004 176.870 0.227 0.000 1.079 43 L CA 1.980 56.905 54.840 0.143 0.000 0.752 43 L CB -0.888 41.223 42.059 0.087 0.000 0.906 43 L HN 0.242 nan 8.230 nan 0.000 0.436 44 D N 0.219 120.745 120.400 0.210 0.000 2.097 44 D HA -0.133 4.503 4.640 -0.007 0.000 0.195 44 D C 2.215 178.594 176.300 0.131 0.000 0.989 44 D CA 1.632 55.737 54.000 0.175 0.000 0.827 44 D CB -0.323 40.545 40.800 0.114 0.000 0.966 44 D HN 0.461 nan 8.370 nan 0.000 0.456 45 A N 0.216 123.103 122.820 0.112 0.000 2.076 45 A HA -0.223 4.093 4.320 -0.007 0.000 0.220 45 A C 1.855 179.437 177.584 -0.004 0.000 1.160 45 A CA 1.416 53.474 52.037 0.034 0.000 0.653 45 A CB -0.634 18.363 19.000 -0.004 0.000 0.801 45 A HN 0.393 nan 8.150 nan 0.000 0.455 46 H N -1.882 117.209 119.070 0.036 0.000 2.418 46 H HA 0.067 4.619 4.556 -0.007 0.000 0.300 46 H C 1.740 177.109 175.328 0.068 0.000 1.041 46 H CA 1.022 57.096 56.048 0.044 0.000 1.364 46 H CB 0.060 29.860 29.762 0.065 0.000 1.439 46 H HN 0.365 nan 8.280 nan 0.000 0.540 47 L N 1.566 122.922 121.223 0.223 0.000 2.127 47 L HA -0.157 4.179 4.340 -0.007 0.000 0.211 47 L C 2.193 179.123 176.870 0.101 0.000 1.089 47 L CA 1.474 56.424 54.840 0.183 0.000 0.757 47 L CB -0.447 41.742 42.059 0.217 0.000 0.899 47 L HN 0.114 nan 8.230 nan 0.000 0.434 48 K N -0.927 119.513 120.400 0.066 0.000 2.209 48 K HA -0.141 4.175 4.320 -0.007 0.000 0.204 48 K C 1.713 178.319 176.600 0.009 0.000 1.048 48 K CA 1.110 57.411 56.287 0.024 0.000 0.940 48 K CB -0.050 32.453 32.500 0.004 0.000 0.729 48 K HN 0.485 nan 8.250 nan 0.000 0.451 49 Q N -0.511 119.291 119.800 0.004 0.000 2.280 49 Q HA 0.037 4.373 4.340 -0.007 0.000 0.228 49 Q C -0.548 175.463 176.000 0.018 0.000 0.857 49 Q CA 0.050 55.848 55.803 -0.009 0.000 0.939 49 Q CB 1.039 29.746 28.738 -0.052 0.000 1.114 49 Q HN 0.027 nan 8.270 nan 0.000 0.514 50 D N -0.316 120.117 120.400 0.055 0.000 2.474 50 D HA 0.142 4.778 4.640 -0.007 0.000 0.234 50 D C -2.475 173.902 176.300 0.127 0.000 1.323 50 D CA -1.553 52.496 54.000 0.083 0.000 0.915 50 D CB 1.319 42.175 40.800 0.093 0.000 1.487 50 D HN -0.232 nan 8.370 nan 0.000 0.524 51 P HA 0.027 nan 4.420 nan 0.000 0.229 51 P C 0.088 177.526 177.300 0.231 0.000 1.150 51 P CA 0.908 64.087 63.100 0.132 0.000 0.765 51 P CB 0.141 31.870 31.700 0.049 0.000 0.783 52 N N -1.315 117.512 118.700 0.212 0.000 2.204 52 N HA 0.214 4.950 4.740 -0.007 0.000 0.219 52 N C 0.070 175.684 175.510 0.174 0.000 1.151 52 N CA -0.323 52.878 53.050 0.251 0.000 0.867 52 N CB 0.214 38.796 38.487 0.159 0.000 1.043 52 N HN -0.012 nan 8.380 nan 0.000 0.516 53 A N 0.961 123.887 122.820 0.176 0.000 2.520 53 A HA 0.134 4.450 4.320 -0.007 0.000 0.245 53 A C 0.137 177.732 177.584 0.018 0.000 1.072 53 A CA 0.369 52.481 52.037 0.125 0.000 0.761 53 A CB 0.219 19.344 19.000 0.208 0.000 1.004 53 A HN 0.040 nan 8.150 nan 0.000 0.499 54 K N 1.937 122.316 120.400 -0.034 0.000 2.263 54 K HA 0.473 4.788 4.320 -0.007 0.000 0.282 54 K C -0.906 175.614 176.600 -0.133 0.000 1.089 54 K CA 0.091 56.311 56.287 -0.112 0.000 0.907 54 K CB 1.049 33.495 32.500 -0.090 0.000 1.148 54 K HN 0.369 nan 8.250 nan 0.000 0.470 55 V N 2.067 121.880 119.914 -0.167 0.000 2.459 55 V HA 0.766 4.881 4.120 -0.007 0.000 0.295 55 V C -0.447 175.554 176.094 -0.155 0.000 1.029 55 V CA -0.952 61.242 62.300 -0.177 0.000 0.874 55 V CB 1.641 33.361 31.823 -0.172 0.000 0.985 55 V HN 0.717 nan 8.190 nan 0.000 0.438 56 A N 4.242 126.984 122.820 -0.130 0.000 3.005 56 A HA 0.675 4.991 4.320 -0.007 0.000 0.308 56 A C -0.433 177.098 177.584 -0.088 0.000 1.173 56 A CA -0.321 51.652 52.037 -0.107 0.000 0.796 56 A CB 0.539 19.480 19.000 -0.098 0.000 1.325 56 A HN 1.215 nan 8.150 nan 0.000 0.467 57 C N 0.723 119.977 119.300 -0.077 0.000 3.080 57 C HA 1.021 5.477 4.460 -0.007 0.000 0.307 57 C C -0.760 174.206 174.990 -0.040 0.000 1.311 57 C CA -0.550 58.432 59.018 -0.059 0.000 1.533 57 C CB 1.423 29.132 27.740 -0.053 0.000 1.970 57 C HN 1.023 nan 8.230 nan 0.000 0.467 58 E N 0.544 120.725 120.200 -0.032 0.000 2.413 58 E HA 0.753 5.099 4.350 -0.007 0.000 0.277 58 E C -1.365 175.229 176.600 -0.009 0.000 0.958 58 E CA -0.428 55.962 56.400 -0.018 0.000 0.779 58 E CB 2.019 31.706 29.700 -0.023 0.000 1.278 58 E HN 0.703 nan 8.360 nan 0.000 0.456 59 T N 0.514 115.070 114.554 0.003 0.000 2.907 59 T HA 0.580 4.926 4.350 -0.007 0.000 0.292 59 T C -0.971 173.738 174.700 0.016 0.000 1.043 59 T CA -0.687 61.420 62.100 0.012 0.000 1.003 59 T CB 1.696 70.577 68.868 0.022 0.000 1.084 59 T HN 0.358 nan 8.240 nan 0.000 0.483 60 V N 1.632 121.559 119.914 0.023 0.000 2.760 60 V HA 0.696 4.812 4.120 -0.007 0.000 0.309 60 V C -0.217 175.908 176.094 0.052 0.000 1.077 60 V CA -0.933 61.384 62.300 0.028 0.000 0.910 60 V CB 1.534 33.366 31.823 0.015 0.000 1.008 60 V HN 1.284 nan 8.190 nan 0.000 0.424 61 C N 2.857 122.197 119.300 0.067 0.000 2.898 61 C HA 0.971 5.427 4.460 -0.007 0.000 0.304 61 C C -0.826 174.227 174.990 0.104 0.000 1.237 61 C CA -1.067 58.029 59.018 0.130 0.000 1.529 61 C CB 1.554 29.406 27.740 0.187 0.000 2.021 61 C HN 1.039 nan 8.230 nan 0.000 0.474 62 K N 2.033 122.489 120.400 0.093 0.000 2.690 62 K HA 0.363 4.679 4.320 -0.007 0.000 0.305 62 K C -0.579 175.958 176.600 -0.104 0.000 1.200 62 K CA 0.157 56.448 56.287 0.006 0.000 1.071 62 K CB 0.725 33.219 32.500 -0.010 0.000 1.366 62 K HN 1.190 nan 8.250 nan 0.000 0.513 63 T N 1.924 116.361 114.554 -0.194 0.000 2.348 63 T HA -0.159 4.187 4.350 -0.007 0.000 0.523 63 T C 0.748 175.106 174.700 -0.571 0.000 0.831 63 T CA 1.242 63.108 62.100 -0.389 0.000 2.766 63 T CB -1.278 67.463 68.868 -0.213 0.000 1.696 63 T HN 1.247 nan 8.240 nan 0.000 0.448 64 G N 2.146 110.203 108.800 -1.240 0.000 2.323 64 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.292 64 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.292 64 G C -0.087 174.610 174.900 -0.339 0.000 1.040 64 G CA 0.564 45.137 45.100 -0.878 0.000 0.942 64 G HN 1.081 nan 8.290 nan 0.000 0.506 65 M N 0.016 119.501 119.600 -0.192 0.000 2.221 65 M HA 0.454 4.930 4.480 -0.007 0.000 0.259 65 M C -1.260 175.119 176.300 0.131 0.000 1.001 65 M CA -0.530 54.769 55.300 -0.003 0.000 1.009 65 M CB 1.955 34.531 32.600 -0.040 0.000 1.939 65 M HN -0.019 nan 8.290 nan 0.000 0.477 66 V N 5.520 125.528 119.914 0.157 0.000 2.448 66 V HA 0.544 4.659 4.120 -0.007 0.000 0.295 66 V C -0.723 175.420 176.094 0.080 0.000 1.025 66 V CA -0.635 61.755 62.300 0.150 0.000 0.859 66 V CB 2.053 33.980 31.823 0.173 0.000 0.988 66 V HN 0.792 nan 8.190 nan 0.000 0.431 67 L N 5.691 126.946 121.223 0.054 0.000 2.298 67 L HA 0.588 4.924 4.340 -0.007 0.000 0.284 67 L C -0.862 176.015 176.870 0.011 0.000 1.013 67 L CA -0.537 54.318 54.840 0.024 0.000 0.824 67 L CB 1.411 43.478 42.059 0.012 0.000 1.221 67 L HN 0.558 nan 8.230 nan 0.000 0.418 68 L N 5.159 126.378 121.223 -0.007 0.000 2.265 68 L HA 0.449 4.785 4.340 -0.007 0.000 0.289 68 L C -0.866 175.964 176.870 -0.066 0.000 1.033 68 L CA -0.277 54.545 54.840 -0.031 0.000 0.814 68 L CB 1.064 43.098 42.059 -0.042 0.000 1.203 68 L HN 0.736 nan 8.230 nan 0.000 0.423 69 C N 2.988 122.255 119.300 -0.056 0.000 2.595 69 C HA 1.011 5.467 4.460 -0.007 0.000 0.338 69 C C 0.520 175.466 174.990 -0.075 0.000 1.219 69 C CA -0.336 58.643 59.018 -0.065 0.000 1.811 69 C CB 1.229 28.943 27.740 -0.044 0.000 2.313 69 C HN 1.026 nan 8.230 nan 0.000 0.499 70 G N 1.027 109.780 108.800 -0.077 0.000 2.333 70 G HA2 0.340 4.296 3.960 -0.007 0.000 0.330 70 G HA3 0.340 4.296 3.960 -0.007 0.000 0.330 70 G C -2.049 172.802 174.900 -0.080 0.000 1.465 70 G CA -0.471 44.582 45.100 -0.078 0.000 0.996 70 G HN 0.601 nan 8.290 nan 0.000 0.655 71 E N 0.377 120.533 120.200 -0.074 0.000 2.182 71 E HA 0.509 4.855 4.350 -0.007 0.000 0.258 71 E C -0.348 176.207 176.600 -0.075 0.000 0.879 71 E CA -0.582 55.779 56.400 -0.065 0.000 0.754 71 E CB 1.224 30.891 29.700 -0.055 0.000 1.162 71 E HN 0.809 nan 8.360 nan 0.000 0.419 72 I N 0.273 120.802 120.570 -0.069 0.000 2.468 72 I HA 0.445 4.611 4.170 -0.007 0.000 0.285 72 I C -0.380 175.718 176.117 -0.031 0.000 1.039 72 I CA -0.703 60.542 61.300 -0.092 0.000 1.074 72 I CB 1.989 39.869 38.000 -0.200 0.000 1.228 72 I HN -0.031 nan 8.210 nan 0.000 0.436 73 T N 4.836 119.373 114.554 -0.028 0.000 2.794 73 T HA 0.409 4.755 4.350 -0.007 0.000 0.304 73 T C -0.031 174.696 174.700 0.044 0.000 0.973 73 T CA -0.051 62.056 62.100 0.011 0.000 0.972 73 T CB 0.429 69.295 68.868 -0.004 0.000 0.952 73 T HN 0.752 nan 8.240 nan 0.000 0.509 74 S N 2.907 118.670 115.700 0.105 0.000 2.671 74 S HA 0.731 5.197 4.470 -0.007 0.000 0.277 74 S C -1.070 173.611 174.600 0.135 0.000 1.165 74 S CA -0.870 57.430 58.200 0.166 0.000 0.822 74 S CB 1.613 65.046 63.200 0.389 0.000 1.150 74 S HN 0.675 nan 8.310 nan 0.000 0.479 75 M N 2.736 122.402 119.600 0.110 0.000 2.693 75 M HA 0.662 5.138 4.480 -0.007 0.000 0.224 75 M C -1.030 175.287 176.300 0.028 0.000 1.149 75 M CA -0.066 55.271 55.300 0.062 0.000 0.622 75 M CB 0.578 33.208 32.600 0.049 0.000 1.443 75 M HN 0.741 nan 8.290 nan 0.000 0.431 76 A N 2.016 124.832 122.820 -0.006 0.000 2.549 76 A HA 0.793 5.109 4.320 -0.007 0.000 0.297 76 A C -1.274 176.224 177.584 -0.144 0.000 1.061 76 A CA -0.711 51.269 52.037 -0.094 0.000 0.690 76 A CB 1.583 20.482 19.000 -0.168 0.000 1.287 76 A HN 0.629 nan 8.150 nan 0.000 0.402 77 M N 2.227 121.748 119.600 -0.132 0.000 2.069 77 M HA 0.412 4.888 4.480 -0.007 0.000 0.349 77 M C -1.206 174.969 176.300 -0.208 0.000 1.194 77 M CA 0.083 55.306 55.300 -0.127 0.000 1.081 77 M CB 0.313 32.871 32.600 -0.070 0.000 1.500 77 M HN 0.537 nan 8.290 nan 0.000 0.438 78 I N 2.302 122.689 120.570 -0.305 0.000 2.509 78 I HA 0.231 4.397 4.170 -0.007 0.000 0.293 78 I C -0.135 175.730 176.117 -0.419 0.000 1.020 78 I CA -0.360 60.676 61.300 -0.440 0.000 1.088 78 I CB 1.871 39.430 38.000 -0.735 0.000 1.267 78 I HN 0.439 nan 8.210 nan 0.000 0.430 79 D N 5.001 125.236 120.400 -0.276 0.000 2.479 79 D HA 0.125 4.761 4.640 -0.007 0.000 0.218 79 D C 0.624 176.859 176.300 -0.107 0.000 1.131 79 D CA -0.096 53.828 54.000 -0.126 0.000 0.916 79 D CB 0.350 41.123 40.800 -0.046 0.000 1.022 79 D HN 0.362 nan 8.370 nan 0.000 0.515 80 Y N 1.437 121.766 120.300 0.047 0.000 2.256 80 Y HA -0.206 4.340 4.550 -0.007 0.000 0.288 80 Y C 2.416 178.352 175.900 0.059 0.000 1.155 80 Y CA 0.933 59.068 58.100 0.059 0.000 1.203 80 Y CB -0.014 38.485 38.460 0.064 0.000 0.980 80 Y HN 0.392 nan 8.280 nan 0.000 0.530 81 Q N 0.052 119.969 119.800 0.195 0.000 2.084 81 Q HA -0.204 4.131 4.340 -0.007 0.000 0.202 81 Q C 2.394 178.469 176.000 0.125 0.000 0.978 81 Q CA 1.387 57.278 55.803 0.146 0.000 0.844 81 Q CB -0.393 28.415 28.738 0.116 0.000 0.898 81 Q HN 0.507 nan 8.270 nan 0.000 0.426 82 R N 0.582 121.136 120.500 0.090 0.000 2.066 82 R HA -0.113 4.223 4.340 -0.007 0.000 0.232 82 R C 2.348 178.684 176.300 0.060 0.000 1.131 82 R CA 1.494 57.636 56.100 0.070 0.000 0.955 82 R CB -0.124 30.195 30.300 0.032 0.000 0.851 82 R HN 0.247 nan 8.270 nan 0.000 0.432 83 V N -1.749 118.193 119.914 0.046 0.000 2.626 83 V HA -0.073 4.043 4.120 -0.007 0.000 0.252 83 V C 1.882 178.020 176.094 0.072 0.000 1.067 83 V CA 1.372 63.698 62.300 0.043 0.000 1.081 83 V CB -0.089 31.755 31.823 0.034 0.000 0.686 83 V HN 0.105 nan 8.190 nan 0.000 0.468 84 V N 0.677 120.655 119.914 0.108 0.000 2.379 84 V HA -0.043 4.073 4.120 -0.007 0.000 0.243 84 V C 2.914 179.070 176.094 0.104 0.000 1.035 84 V CA 2.175 64.538 62.300 0.106 0.000 1.035 84 V CB -0.709 31.191 31.823 0.128 0.000 0.673 84 V HN 0.439 nan 8.190 nan 0.000 0.457 85 R N 0.124 120.710 120.500 0.144 0.000 2.092 85 R HA -0.134 4.202 4.340 -0.007 0.000 0.231 85 R C 1.998 178.363 176.300 0.109 0.000 1.119 85 R CA 1.580 57.812 56.100 0.219 0.000 0.970 85 R CB -0.378 30.108 30.300 0.308 0.000 0.864 85 R HN 0.471 nan 8.270 nan 0.000 0.440 86 D N -0.238 120.186 120.400 0.041 0.000 2.144 86 D HA -0.094 4.542 4.640 -0.007 0.000 0.200 86 D C 1.714 177.979 176.300 -0.057 0.000 0.978 86 D CA 1.383 55.348 54.000 -0.058 0.000 0.833 86 D CB -0.214 40.571 40.800 -0.026 0.000 0.961 86 D HN 0.146 nan 8.370 nan 0.000 0.470 87 T N 0.686 115.235 114.554 -0.007 0.000 2.821 87 T HA -0.024 4.322 4.350 -0.007 0.000 0.267 87 T C 2.179 176.901 174.700 0.036 0.000 1.046 87 T CA 0.492 62.597 62.100 0.008 0.000 1.139 87 T CB -0.065 68.809 68.868 0.010 0.000 0.871 87 T HN 0.175 nan 8.240 nan 0.000 0.454 88 I N 0.842 121.426 120.570 0.023 0.000 2.394 88 I HA -0.107 4.059 4.170 -0.007 0.000 0.251 88 I C 2.580 178.729 176.117 0.053 0.000 1.136 88 I CA 1.080 62.411 61.300 0.052 0.000 1.425 88 I CB -0.291 37.748 38.000 0.065 0.000 1.079 88 I HN 0.177 nan 8.210 nan 0.000 0.425 89 K N 0.745 121.045 120.400 -0.167 0.000 2.025 89 K HA -0.279 4.037 4.320 -0.007 0.000 0.207 89 K C 2.304 178.783 176.600 -0.201 0.000 1.049 89 K CA 1.776 57.784 56.287 -0.465 0.000 0.933 89 K CB -0.234 31.613 32.500 -1.090 0.000 0.714 89 K HN 0.301 nan 8.250 nan 0.000 0.438 90 H N 0.655 119.608 119.070 -0.195 0.000 2.353 90 H HA -0.096 4.456 4.556 -0.007 0.000 0.298 90 H C 1.795 177.066 175.328 -0.095 0.000 1.103 90 H CA 2.316 58.291 56.048 -0.121 0.000 1.293 90 H CB -0.118 29.597 29.762 -0.079 0.000 1.372 90 H HN 0.232 nan 8.280 nan 0.000 0.501 91 I N -0.762 119.799 120.570 -0.016 0.000 2.454 91 I HA -0.111 4.055 4.170 -0.007 0.000 0.254 91 I C 1.775 177.728 176.117 -0.273 0.000 1.156 91 I CA 1.298 62.544 61.300 -0.089 0.000 1.433 91 I CB -0.077 37.955 38.000 0.053 0.000 1.082 91 I HN 0.686 nan 8.210 nan 0.000 0.432 92 G N -0.455 108.193 108.800 -0.254 0.000 2.159 92 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.170 92 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.170 92 G C -0.223 174.501 174.900 -0.293 0.000 1.007 92 G CA -0.730 44.194 45.100 -0.294 0.000 0.672 92 G HN 0.199 nan 8.290 nan 0.000 0.507 93 Y N 2.314 122.654 120.300 0.066 0.000 2.676 93 Y HA 0.450 4.996 4.550 -0.007 0.000 0.338 93 Y C 1.037 177.131 175.900 0.324 0.000 1.057 93 Y CA -0.517 57.687 58.100 0.173 0.000 1.314 93 Y CB 0.813 39.382 38.460 0.183 0.000 1.164 93 Y HN 0.308 nan 8.280 nan 0.000 0.509 94 D N -2.525 118.112 120.400 0.395 0.000 2.473 94 D HA 0.063 4.699 4.640 -0.007 0.000 0.242 94 D C -0.100 176.349 176.300 0.249 0.000 1.106 94 D CA 0.180 54.456 54.000 0.460 0.000 0.854 94 D CB 0.341 41.385 40.800 0.406 0.000 1.192 94 D HN 0.149 nan 8.370 nan 0.000 0.503 95 D N 0.182 120.706 120.400 0.207 0.000 2.326 95 D HA 0.278 4.914 4.640 -0.007 0.000 0.251 95 D C 0.816 177.201 176.300 0.142 0.000 1.023 95 D CA -0.370 53.712 54.000 0.138 0.000 0.966 95 D CB 2.281 43.147 40.800 0.110 0.000 1.156 95 D HN -0.136 nan 8.370 nan 0.000 0.494 96 S N 0.688 116.440 115.700 0.087 0.000 2.344 96 S HA -0.154 4.312 4.470 -0.007 0.000 0.217 96 S C 1.921 176.565 174.600 0.074 0.000 1.033 96 S CA 1.248 59.485 58.200 0.062 0.000 1.017 96 S CB -0.324 62.894 63.200 0.029 0.000 0.941 96 S HN 0.648 nan 8.310 nan 0.000 0.430 97 A N 1.597 124.460 122.820 0.072 0.000 2.139 97 A HA -0.167 4.149 4.320 -0.007 0.000 0.221 97 A C 1.853 179.501 177.584 0.106 0.000 1.159 97 A CA 1.454 53.535 52.037 0.073 0.000 0.662 97 A CB -0.571 18.469 19.000 0.067 0.000 0.796 97 A HN 0.507 nan 8.150 nan 0.000 0.463 98 K N -1.586 118.910 120.400 0.160 0.000 2.504 98 K HA 0.138 4.454 4.320 -0.007 0.000 0.195 98 K C 1.183 177.960 176.600 0.294 0.000 1.036 98 K CA 0.501 56.937 56.287 0.248 0.000 0.984 98 K CB -0.184 32.517 32.500 0.335 0.000 0.788 98 K HN 0.719 nan 8.250 nan 0.000 0.488 99 G N 0.615 109.511 108.800 0.159 0.000 2.157 99 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.239 99 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.239 99 G C -0.204 174.656 174.900 -0.068 0.000 0.982 99 G CA -0.435 44.692 45.100 0.045 0.000 0.650 99 G HN 0.225 nan 8.290 nan 0.000 0.527 100 F N -0.130 119.782 119.950 -0.064 0.000 2.680 100 F HA 0.502 5.025 4.527 -0.006 0.000 0.315 100 F C -1.857 174.010 175.800 0.111 0.000 1.099 100 F CA -1.134 56.794 58.000 -0.121 0.000 1.033 100 F CB 2.039 40.682 39.000 -0.595 0.000 1.285 100 F HN -0.014 nan 8.300 nan 0.000 0.457 101 D N 3.472 124.092 120.400 0.367 0.000 2.602 101 D HA 0.217 4.852 4.640 -0.007 0.000 0.245 101 D C 0.590 177.049 176.300 0.265 0.000 1.325 101 D CA -0.498 53.671 54.000 0.282 0.000 0.952 101 D CB 0.746 41.598 40.800 0.087 0.000 1.317 101 D HN 0.256 nan 8.370 nan 0.000 0.577 102 F N 3.359 123.446 119.950 0.227 0.000 2.287 102 F HA -0.042 4.481 4.527 -0.006 0.000 0.301 102 F C 1.338 177.214 175.800 0.128 0.000 1.069 102 F CA 0.946 59.051 58.000 0.175 0.000 1.372 102 F CB -0.407 38.674 39.000 0.135 0.000 1.056 102 F HN 0.172 nan 8.300 nan 0.000 0.523 103 K N 0.127 120.139 120.400 -0.648 0.000 2.305 103 K HA 0.043 4.359 4.320 -0.007 0.000 0.199 103 K C 1.771 178.265 176.600 -0.177 0.000 1.047 103 K CA 1.371 57.362 56.287 -0.494 0.000 0.976 103 K CB -0.201 31.933 32.500 -0.609 0.000 0.765 103 K HN 0.539 nan 8.250 nan 0.000 0.474 104 T N -1.967 112.524 114.554 -0.104 0.000 2.971 104 T HA 0.065 4.411 4.350 -0.007 0.000 0.252 104 T C 1.330 176.022 174.700 -0.014 0.000 1.022 104 T CA -0.390 61.680 62.100 -0.050 0.000 0.980 104 T CB -0.821 68.014 68.868 -0.056 0.000 1.044 104 T HN 0.281 nan 8.240 nan 0.000 0.501 105 C N 2.553 121.876 119.300 0.038 0.000 2.703 105 C HA 0.500 4.955 4.460 -0.007 0.000 0.411 105 C C 0.382 175.410 174.990 0.063 0.000 1.290 105 C CA -1.367 57.678 59.018 0.046 0.000 2.054 105 C CB -1.433 26.438 27.740 0.219 0.000 2.732 105 C HN 0.455 nan 8.230 nan 0.000 0.650 106 N N 0.909 119.628 118.700 0.031 0.000 2.411 106 N HA 0.440 5.176 4.740 -0.007 0.000 0.259 106 N C -0.727 174.828 175.510 0.076 0.000 1.103 106 N CA -0.158 52.915 53.050 0.037 0.000 0.954 106 N CB 1.026 39.516 38.487 0.005 0.000 1.085 106 N HN 0.641 nan 8.380 nan 0.000 0.485 107 V N 4.622 124.584 119.914 0.080 0.000 2.257 107 V HA 0.201 4.317 4.120 -0.007 0.000 0.269 107 V C -0.144 175.986 176.094 0.060 0.000 1.040 107 V CA -0.593 61.761 62.300 0.090 0.000 0.813 107 V CB -0.032 31.857 31.823 0.111 0.000 1.065 107 V HN 0.545 nan 8.190 nan 0.000 0.457 108 L N 5.112 126.361 121.223 0.043 0.000 2.283 108 L HA 0.433 4.769 4.340 -0.007 0.000 0.287 108 L C -0.218 176.654 176.870 0.004 0.000 1.073 108 L CA -0.404 54.448 54.840 0.020 0.000 0.822 108 L CB 1.084 43.149 42.059 0.011 0.000 1.186 108 L HN 0.292 nan 8.230 nan 0.000 0.436 109 V N 3.392 123.301 119.914 -0.009 0.000 2.334 109 V HA 0.299 4.415 4.120 -0.007 0.000 0.267 109 V C 0.880 176.926 176.094 -0.080 0.000 1.040 109 V CA -0.109 62.154 62.300 -0.061 0.000 0.866 109 V CB 1.183 32.960 31.823 -0.076 0.000 1.019 109 V HN 0.890 nan 8.190 nan 0.000 0.468 110 A N 5.907 128.674 122.820 -0.089 0.000 2.630 110 A HA 0.389 4.705 4.320 -0.007 0.000 0.290 110 A C 0.247 177.766 177.584 -0.109 0.000 1.267 110 A CA -0.201 51.789 52.037 -0.078 0.000 0.950 110 A CB 0.027 18.995 19.000 -0.052 0.000 1.144 110 A HN 0.605 nan 8.150 nan 0.000 0.527 111 L N 1.105 122.218 121.223 -0.182 0.000 2.380 111 L HA 0.305 4.641 4.340 -0.007 0.000 0.273 111 L C -0.664 176.114 176.870 -0.154 0.000 1.138 111 L CA 0.574 55.278 54.840 -0.227 0.000 0.832 111 L CB 0.696 42.465 42.059 -0.483 0.000 1.124 111 L HN 0.311 nan 8.230 nan 0.000 0.454 112 E N 5.516 125.656 120.200 -0.101 0.000 2.113 112 E HA 0.237 4.583 4.350 -0.007 0.000 0.273 112 E C -0.834 175.753 176.600 -0.022 0.000 0.924 112 E CA -0.299 56.071 56.400 -0.050 0.000 0.764 112 E CB 1.881 31.557 29.700 -0.039 0.000 1.104 112 E HN 0.488 nan 8.360 nan 0.000 0.406 113 Q N 3.051 122.864 119.800 0.022 0.000 2.327 113 Q HA 0.209 4.545 4.340 -0.007 0.000 0.270 113 Q C -0.583 175.456 176.000 0.065 0.000 1.022 113 Q CA -0.453 55.394 55.803 0.073 0.000 0.773 113 Q CB 1.248 30.094 28.738 0.180 0.000 1.251 113 Q HN 0.371 nan 8.270 nan 0.000 0.457 114 Q N 0.654 120.484 119.800 0.050 0.000 2.442 114 Q HA 0.297 4.633 4.340 -0.007 0.000 0.175 114 Q C 0.369 176.403 176.000 0.056 0.000 1.096 114 Q CA 0.302 56.130 55.803 0.041 0.000 1.009 114 Q CB 0.474 29.227 28.738 0.024 0.000 2.678 114 Q HN 0.668 nan 8.270 nan 0.000 0.509 115 S N -1.777 113.949 115.700 0.044 0.000 3.330 115 S HA 0.283 4.749 4.470 -0.007 0.000 0.259 115 S C -2.356 172.269 174.600 0.041 0.000 1.095 115 S CA -0.256 57.972 58.200 0.048 0.000 0.841 115 S CB -0.214 63.010 63.200 0.039 0.000 0.890 115 S HN 0.495 nan 8.310 nan 0.000 0.446 130 D N 0.997 121.429 120.400 0.053 0.000 2.894 130 D HA 0.205 4.841 4.640 -0.007 0.000 0.273 130 D C 1.231 177.559 176.300 0.046 0.000 1.328 130 D CA 0.133 54.164 54.000 0.052 0.000 0.845 130 D CB 0.868 41.695 40.800 0.045 0.000 1.072 130 D HN 0.057 nan 8.370 nan 0.000 0.484 131 V N 0.610 120.552 119.914 0.046 0.000 2.223 131 V HA 0.040 4.156 4.120 -0.007 0.000 0.246 131 V C 1.358 177.470 176.094 0.029 0.000 1.045 131 V CA 1.508 63.829 62.300 0.036 0.000 1.004 131 V CB -0.992 30.852 31.823 0.035 0.000 0.641 131 V HN 0.549 nan 8.190 nan 0.000 0.457 132 G N -1.103 107.713 108.800 0.028 0.000 2.944 132 G HA2 0.466 4.422 3.960 -0.007 0.000 0.471 132 G HA3 0.466 4.422 3.960 -0.007 0.000 0.471 132 G C -0.588 174.310 174.900 -0.003 0.000 1.388 132 G CA -0.532 44.584 45.100 0.026 0.000 1.087 132 G HN 1.052 nan 8.290 nan 0.000 0.596 133 A N 1.155 123.973 122.820 -0.004 0.000 2.548 133 A HA 0.617 4.933 4.320 -0.007 0.000 0.247 133 A C 1.315 178.861 177.584 -0.062 0.000 1.067 133 A CA 1.057 53.044 52.037 -0.083 0.000 0.757 133 A CB 0.450 19.393 19.000 -0.094 0.000 0.996 133 A HN 2.213 nan 8.150 nan 0.000 0.504 134 G N 2.302 111.045 108.800 -0.095 0.000 2.390 134 G HA2 0.490 4.446 3.960 -0.007 0.000 0.270 134 G HA3 0.490 4.446 3.960 -0.007 0.000 0.270 134 G C -0.649 174.211 174.900 -0.066 0.000 1.211 134 G CA 0.001 45.059 45.100 -0.070 0.000 0.842 134 G HN 0.972 nan 8.290 nan 0.000 0.519 135 D N 0.547 120.925 120.400 -0.038 0.000 7.535 135 D HA -0.136 4.499 4.640 -0.007 0.000 0.259 135 D C 0.168 176.465 176.300 -0.006 0.000 2.071 135 D CA 0.623 54.608 54.000 -0.025 0.000 1.897 135 D CB 0.116 40.895 40.800 -0.034 0.000 0.821 135 D HN 0.437 nan 8.370 nan 0.000 0.521 136 Q N 0.474 120.282 119.800 0.012 0.000 2.658 136 Q HA 0.231 4.567 4.340 -0.007 0.000 0.367 136 Q C 0.817 176.838 176.000 0.033 0.000 1.107 136 Q CA 1.521 57.343 55.803 0.031 0.000 1.128 136 Q CB 0.501 29.252 28.738 0.022 0.000 1.099 136 Q HN 0.642 nan 8.270 nan 0.000 0.418 137 G N 1.195 110.035 108.800 0.067 0.000 2.684 137 G HA2 0.584 4.539 3.960 -0.007 0.000 0.290 137 G HA3 0.584 4.539 3.960 -0.007 0.000 0.290 137 G C -1.925 173.011 174.900 0.059 0.000 1.425 137 G CA -0.620 44.517 45.100 0.060 0.000 0.822 137 G HN 0.425 nan 8.290 nan 0.000 0.482 138 L N 0.382 121.601 121.223 -0.007 0.000 2.568 138 L HA 0.764 5.100 4.340 -0.007 0.000 0.262 138 L C -1.107 175.600 176.870 -0.271 0.000 0.980 138 L CA -0.520 54.230 54.840 -0.149 0.000 0.882 138 L CB 1.556 43.505 42.059 -0.184 0.000 1.198 138 L HN 0.470 nan 8.230 nan 0.000 0.425 139 M N 4.319 123.789 119.600 -0.217 0.000 2.423 139 M HA 0.606 5.082 4.480 -0.007 0.000 0.335 139 M C -0.875 175.225 176.300 -0.333 0.000 1.177 139 M CA 0.142 55.343 55.300 -0.164 0.000 1.038 139 M CB 1.424 34.054 32.600 0.050 0.000 1.641 139 M HN 0.317 nan 8.290 nan 0.000 0.455 140 F N -0.166 119.845 119.950 0.101 0.000 2.507 140 F HA 0.847 5.370 4.527 -0.007 0.000 0.327 140 F C 0.679 176.552 175.800 0.121 0.000 1.068 140 F CA -0.859 57.207 58.000 0.110 0.000 0.965 140 F CB 2.034 41.105 39.000 0.118 0.000 1.192 140 F HN 0.561 nan 8.300 nan 0.000 0.476 141 G N 0.774 109.752 108.800 0.296 0.000 2.638 141 G HA2 0.545 4.501 3.960 -0.007 0.000 0.302 141 G HA3 0.545 4.501 3.960 -0.007 0.000 0.302 141 G C -2.642 172.295 174.900 0.062 0.000 1.365 141 G CA -0.613 44.574 45.100 0.145 0.000 0.987 141 G HN 0.539 nan 8.290 nan 0.000 0.495 142 Y N 0.611 120.702 120.300 -0.348 0.000 2.534 142 Y HA 0.738 5.284 4.550 -0.006 0.000 0.345 142 Y C -0.670 175.073 175.900 -0.261 0.000 1.031 142 Y CA -0.511 57.314 58.100 -0.459 0.000 1.022 142 Y CB 2.419 40.319 38.460 -0.934 0.000 1.292 142 Y HN 1.109 nan 8.280 nan 0.000 0.459 143 A N 2.874 125.139 122.820 -0.925 0.000 2.577 143 A HA 0.637 4.953 4.320 -0.007 0.000 0.297 143 A C -1.472 175.679 177.584 -0.722 0.000 1.060 143 A CA -0.167 51.533 52.037 -0.561 0.000 0.697 143 A CB 1.616 20.483 19.000 -0.222 0.000 1.281 143 A HN 0.812 nan 8.150 nan 0.000 0.402 144 T N -0.062 114.232 114.554 -0.433 0.000 2.916 144 T HA 0.510 4.856 4.350 -0.007 0.000 0.305 144 T C -0.505 174.110 174.700 -0.141 0.000 1.119 144 T CA 0.209 62.122 62.100 -0.312 0.000 1.008 144 T CB 1.384 70.045 68.868 -0.345 0.000 1.129 144 T HN 0.850 nan 8.240 nan 0.000 0.480 145 D N 2.054 122.403 120.400 -0.085 0.000 2.324 145 D HA -0.029 4.607 4.640 -0.007 0.000 0.235 145 D C 1.230 177.527 176.300 -0.006 0.000 1.095 145 D CA 0.044 54.026 54.000 -0.029 0.000 0.871 145 D CB -0.070 40.725 40.800 -0.009 0.000 0.906 145 D HN 0.889 nan 8.370 nan 0.000 0.522 146 E N 0.419 120.607 120.200 -0.021 0.000 2.409 146 E HA -0.100 4.246 4.350 -0.007 0.000 0.198 146 E C 0.078 176.692 176.600 0.025 0.000 1.024 146 E CA 0.673 57.079 56.400 0.010 0.000 0.861 146 E CB -0.382 29.318 29.700 0.001 0.000 0.788 146 E HN 0.323 nan 8.360 nan 0.000 0.521 147 T N -2.161 112.404 114.554 0.020 0.000 2.868 147 T HA 0.175 4.521 4.350 -0.007 0.000 0.306 147 T C 0.571 175.298 174.700 0.045 0.000 1.224 147 T CA -0.511 61.614 62.100 0.043 0.000 1.012 147 T CB 1.794 70.686 68.868 0.041 0.000 1.221 147 T HN 0.151 nan 8.240 nan 0.000 0.499 148 E N 0.498 120.730 120.200 0.053 0.000 2.265 148 E HA -0.165 4.181 4.350 -0.007 0.000 0.196 148 E C 1.082 177.715 176.600 0.056 0.000 0.996 148 E CA 1.198 57.627 56.400 0.048 0.000 0.832 148 E CB -0.281 29.445 29.700 0.043 0.000 0.756 148 E HN 0.747 nan 8.360 nan 0.000 0.491 149 E N -0.135 120.107 120.200 0.071 0.000 2.358 149 E HA 0.039 4.385 4.350 -0.007 0.000 0.195 149 E C 0.218 176.885 176.600 0.112 0.000 1.010 149 E CA 0.706 57.164 56.400 0.098 0.000 0.856 149 E CB -0.110 29.665 29.700 0.125 0.000 0.795 149 E HN 0.333 nan 8.360 nan 0.000 0.504 150 C N 0.595 119.940 119.300 0.075 0.000 4.588 150 C HA -0.156 4.300 4.460 -0.007 0.000 0.295 150 C C -0.216 174.816 174.990 0.071 0.000 1.316 150 C CA 0.046 59.090 59.018 0.044 0.000 2.041 150 C CB -1.999 25.771 27.740 0.049 0.000 1.224 150 C HN 0.355 nan 8.230 nan 0.000 0.779 151 M N -0.937 118.724 119.600 0.100 0.000 2.572 151 M HA 0.450 4.926 4.480 -0.007 0.000 0.299 151 M C -2.526 173.805 176.300 0.052 0.000 1.205 151 M CA -2.365 53.041 55.300 0.175 0.000 0.876 151 M CB 1.522 34.291 32.600 0.282 0.000 1.728 151 M HN -0.291 nan 8.290 nan 0.000 0.458 152 P HA -0.018 nan 4.420 nan 0.000 0.262 152 P C 0.861 178.128 177.300 -0.055 0.000 1.182 152 P CA -0.045 62.903 63.100 -0.254 0.000 0.761 152 P CB 0.401 31.906 31.700 -0.325 0.000 0.795 153 L N 4.534 125.721 121.223 -0.060 0.000 2.042 153 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 153 L C 2.307 179.194 176.870 0.029 0.000 1.076 153 L CA 2.420 57.236 54.840 -0.041 0.000 0.749 153 L CB -1.540 40.409 42.059 -0.184 0.000 0.893 153 L HN 0.382 nan 8.230 nan 0.000 0.432 154 T N -1.232 113.409 114.554 0.145 0.000 2.665 154 T HA -0.245 4.101 4.350 -0.007 0.000 0.268 154 T C 1.873 176.657 174.700 0.141 0.000 1.035 154 T CA 2.041 64.263 62.100 0.205 0.000 1.151 154 T CB -0.370 68.752 68.868 0.423 0.000 0.862 154 T HN 0.343 nan 8.240 nan 0.000 0.438 155 I N 0.533 121.186 120.570 0.139 0.000 2.500 155 I HA 0.076 4.242 4.170 -0.007 0.000 0.252 155 I C 2.258 178.361 176.117 -0.024 0.000 1.142 155 I CA 0.757 62.072 61.300 0.026 0.000 1.451 155 I CB -0.287 37.770 38.000 0.094 0.000 1.093 155 I HN 0.118 nan 8.210 nan 0.000 0.430 156 V N 0.260 120.232 119.914 0.096 0.000 2.295 156 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 156 V C 2.465 178.635 176.094 0.127 0.000 1.049 156 V CA 1.621 64.013 62.300 0.152 0.000 1.024 156 V CB -0.694 31.204 31.823 0.125 0.000 0.648 156 V HN 0.334 nan 8.190 nan 0.000 0.447 157 L N 0.323 121.594 121.223 0.079 0.000 2.046 157 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 157 L C 2.586 179.511 176.870 0.092 0.000 1.077 157 L CA 2.194 57.081 54.840 0.078 0.000 0.747 157 L CB -1.328 40.761 42.059 0.049 0.000 0.896 157 L HN 0.294 nan 8.230 nan 0.000 0.432 158 A N -1.524 121.333 122.820 0.062 0.000 1.908 158 A HA -0.256 4.060 4.320 -0.007 0.000 0.218 158 A C 2.186 179.847 177.584 0.128 0.000 1.181 158 A CA 1.890 53.961 52.037 0.056 0.000 0.627 158 A CB -0.848 18.142 19.000 -0.018 0.000 0.818 158 A HN 0.580 nan 8.150 nan 0.000 0.445 159 H N -0.743 118.424 119.070 0.162 0.000 2.307 159 H HA -0.005 4.546 4.556 -0.007 0.000 0.303 159 H C 2.093 177.497 175.328 0.126 0.000 1.073 159 H CA 1.318 57.485 56.048 0.198 0.000 1.338 159 H CB 0.020 29.906 29.762 0.206 0.000 1.389 159 H HN 0.369 nan 8.280 nan 0.000 0.503 160 K N 0.345 120.872 120.400 0.212 0.000 2.152 160 K HA -0.158 4.157 4.320 -0.007 0.000 0.206 160 K C 1.958 178.595 176.600 0.062 0.000 1.048 160 K CA 0.736 57.073 56.287 0.084 0.000 0.933 160 K CB -0.105 32.441 32.500 0.077 0.000 0.721 160 K HN 0.091 nan 8.250 nan 0.000 0.447 161 L N 1.649 122.937 121.223 0.108 0.000 2.046 161 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 161 L C 1.364 178.297 176.870 0.106 0.000 1.077 161 L CA 1.801 56.703 54.840 0.104 0.000 0.747 161 L CB -0.573 41.561 42.059 0.125 0.000 0.896 161 L HN 0.163 nan 8.230 nan 0.000 0.432 162 N N -2.128 116.671 118.700 0.165 0.000 2.216 162 N HA -0.139 4.597 4.740 -0.007 0.000 0.183 162 N C 1.543 177.114 175.510 0.101 0.000 1.017 162 N CA 1.508 54.695 53.050 0.228 0.000 0.861 162 N CB -0.088 38.660 38.487 0.435 0.000 0.986 162 N HN 0.262 nan 8.380 nan 0.000 0.428 163 T N 0.518 114.982 114.554 -0.149 0.000 2.684 163 T HA -0.188 4.158 4.350 -0.007 0.000 0.267 163 T C 1.837 176.404 174.700 -0.222 0.000 1.036 163 T CA 1.272 63.077 62.100 -0.491 0.000 1.148 163 T CB -0.205 68.367 68.868 -0.494 0.000 0.863 163 T HN 0.246 nan 8.240 nan 0.000 0.436 164 R N 0.917 121.351 120.500 -0.110 0.000 2.105 164 R HA 0.016 4.352 4.340 -0.007 0.000 0.239 164 R C 2.343 178.600 176.300 -0.072 0.000 1.135 164 R CA 1.534 57.590 56.100 -0.074 0.000 0.967 164 R CB -0.400 29.883 30.300 -0.028 0.000 0.861 164 R HN 0.382 nan 8.270 nan 0.000 0.442 165 M N -0.210 119.363 119.600 -0.045 0.000 2.213 165 M HA -0.047 4.429 4.480 -0.007 0.000 0.263 165 M C 2.362 178.607 176.300 -0.092 0.000 1.062 165 M CA 1.671 56.933 55.300 -0.064 0.000 1.105 165 M CB -0.234 32.360 32.600 -0.010 0.000 1.385 165 M HN 0.377 nan 8.290 nan 0.000 0.417 166 A N 0.401 123.185 122.820 -0.060 0.000 1.929 166 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 166 A C 1.699 179.219 177.584 -0.107 0.000 1.176 166 A CA 1.612 53.611 52.037 -0.064 0.000 0.628 166 A CB -0.496 18.507 19.000 0.004 0.000 0.816 166 A HN 0.354 nan 8.150 nan 0.000 0.444 167 D N 0.434 120.766 120.400 -0.113 0.000 2.084 167 D HA -0.118 4.518 4.640 -0.007 0.000 0.194 167 D C 1.940 178.171 176.300 -0.115 0.000 0.990 167 D CA 1.181 55.115 54.000 -0.109 0.000 0.826 167 D CB -0.465 40.274 40.800 -0.101 0.000 0.971 167 D HN 0.433 nan 8.370 nan 0.000 0.453 168 L N 0.399 121.545 121.223 -0.128 0.000 2.191 168 L HA -0.121 4.215 4.340 -0.007 0.000 0.212 168 L C 2.612 179.364 176.870 -0.196 0.000 1.103 168 L CA 0.780 55.526 54.840 -0.156 0.000 0.769 168 L CB -0.279 41.672 42.059 -0.181 0.000 0.908 168 L HN -0.015 nan 8.230 nan 0.000 0.438 169 R N 0.473 120.854 120.500 -0.198 0.000 2.057 169 R HA -0.082 4.254 4.340 -0.007 0.000 0.229 169 R C 2.436 178.642 176.300 -0.157 0.000 1.136 169 R CA 1.148 57.125 56.100 -0.206 0.000 0.952 169 R CB 0.016 30.203 30.300 -0.188 0.000 0.848 169 R HN 0.258 nan 8.270 nan 0.000 0.430 170 R N -0.024 120.394 120.500 -0.138 0.000 2.193 170 R HA -0.028 4.308 4.340 -0.007 0.000 0.213 170 R C 2.346 178.588 176.300 -0.096 0.000 1.055 170 R CA 1.302 57.331 56.100 -0.119 0.000 0.995 170 R CB 0.057 30.284 30.300 -0.123 0.000 0.893 170 R HN 0.331 nan 8.270 nan 0.000 0.459 171 S N -1.160 114.483 115.700 -0.096 0.000 2.371 171 S HA 0.077 4.543 4.470 -0.007 0.000 0.221 171 S C 1.611 176.168 174.600 -0.072 0.000 1.036 171 S CA 0.902 59.056 58.200 -0.077 0.000 0.965 171 S CB 0.411 63.566 63.200 -0.075 0.000 0.845 171 S HN 0.426 nan 8.310 nan 0.000 0.475 172 G N -0.119 108.626 108.800 -0.091 0.000 2.296 172 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.188 172 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.188 172 G C 0.817 175.666 174.900 -0.086 0.000 1.000 172 G CA 0.086 45.138 45.100 -0.080 0.000 0.672 172 G HN 0.521 nan 8.290 nan 0.000 0.483 173 V N 0.848 120.707 119.914 -0.093 0.000 2.324 173 V HA -0.011 4.105 4.120 -0.007 0.000 0.250 173 V C 1.565 177.589 176.094 -0.117 0.000 1.060 173 V CA 2.038 64.289 62.300 -0.081 0.000 1.042 173 V CB -0.284 31.493 31.823 -0.077 0.000 0.650 173 V HN 0.407 nan 8.190 nan 0.000 0.450 174 L N 1.724 122.793 121.223 -0.256 0.000 2.457 174 L HA 0.283 4.619 4.340 -0.007 0.000 0.252 174 L C -1.650 174.850 176.870 -0.616 0.000 1.132 174 L CA -1.023 53.482 54.840 -0.558 0.000 0.938 174 L CB 1.675 43.239 42.059 -0.825 0.000 1.246 174 L HN 0.160 nan 8.230 nan 0.000 0.476 175 P HA -0.117 nan 4.420 nan 0.000 0.239 175 P C 0.948 178.217 177.300 -0.052 0.000 1.184 175 P CA 0.778 63.791 63.100 -0.144 0.000 0.760 175 P CB 0.066 31.758 31.700 -0.013 0.000 0.884 176 W N -1.728 119.575 121.300 0.004 0.000 2.942 176 W HA 0.265 4.921 4.660 -0.007 0.000 0.263 176 W C 0.074 176.611 176.519 0.029 0.000 1.296 176 W CA -0.598 56.760 57.345 0.022 0.000 1.504 176 W CB -0.994 28.477 29.460 0.020 0.000 1.096 176 W HN -0.234 nan 8.180 nan 0.000 0.639 177 L N 3.070 124.103 121.223 -0.316 0.000 2.455 177 L HA 0.182 4.518 4.340 -0.007 0.000 0.272 177 L C 0.414 177.210 176.870 -0.124 0.000 1.174 177 L CA 0.140 54.817 54.840 -0.272 0.000 0.869 177 L CB 0.188 41.920 42.059 -0.545 0.000 1.130 177 L HN -0.092 nan 8.230 nan 0.000 0.474 178 R N 5.221 125.672 120.500 -0.081 0.000 2.787 178 R HA 0.395 4.731 4.340 -0.007 0.000 0.271 178 R C -1.561 174.637 176.300 -0.171 0.000 0.993 178 R CA -1.618 54.404 56.100 -0.130 0.000 0.993 178 R CB 0.905 31.140 30.300 -0.109 0.000 1.155 178 R HN 0.378 nan 8.270 nan 0.000 0.486 179 P HA -0.203 nan 4.420 nan 0.000 0.216 179 P C -0.013 177.262 177.300 -0.040 0.000 1.157 179 P CA 1.402 64.369 63.100 -0.223 0.000 0.880 179 P CB -0.033 31.330 31.700 -0.563 0.000 0.791 180 D N 0.097 120.513 120.400 0.025 0.000 2.348 180 D HA 0.272 4.908 4.640 -0.007 0.000 0.253 180 D C -0.158 176.189 176.300 0.077 0.000 1.161 180 D CA 0.130 54.217 54.000 0.145 0.000 0.876 180 D CB 0.223 41.207 40.800 0.306 0.000 1.160 180 D HN 0.094 nan 8.370 nan 0.000 0.459 181 S N 2.246 118.083 115.700 0.228 0.000 2.596 181 S HA 0.615 5.081 4.470 -0.007 0.000 0.270 181 S C -1.020 173.756 174.600 0.293 0.000 1.155 181 S CA -1.143 57.209 58.200 0.253 0.000 0.827 181 S CB 2.036 65.336 63.200 0.167 0.000 1.130 181 S HN 0.435 nan 8.310 nan 0.000 0.467 182 K N 0.345 120.910 120.400 0.276 0.000 2.498 182 K HA 0.680 4.996 4.320 -0.007 0.000 0.254 182 K C -1.667 175.040 176.600 0.179 0.000 0.933 182 K CA -0.345 56.069 56.287 0.211 0.000 0.806 182 K CB 2.263 34.890 32.500 0.213 0.000 1.301 182 K HN 0.810 nan 8.250 nan 0.000 0.432 183 T N 2.822 117.461 114.554 0.143 0.000 2.912 183 T HA 0.378 4.724 4.350 -0.007 0.000 0.299 183 T C -1.459 173.300 174.700 0.099 0.000 1.052 183 T CA -0.703 61.477 62.100 0.133 0.000 0.996 183 T CB 1.726 70.680 68.868 0.144 0.000 1.070 183 T HN 0.520 nan 8.240 nan 0.000 0.465 184 Q N 1.489 121.346 119.800 0.096 0.000 2.305 184 Q HA 0.658 4.993 4.340 -0.007 0.000 0.271 184 Q C -1.575 174.472 176.000 0.078 0.000 1.046 184 Q CA -0.827 55.020 55.803 0.074 0.000 0.798 184 Q CB 3.010 31.784 28.738 0.060 0.000 1.286 184 Q HN 0.377 nan 8.270 nan 0.000 0.435 185 V N 1.634 121.594 119.914 0.076 0.000 2.483 185 V HA 0.473 4.589 4.120 -0.007 0.000 0.297 185 V C -0.373 175.775 176.094 0.091 0.000 1.027 185 V CA -0.567 61.779 62.300 0.076 0.000 0.855 185 V CB 1.953 33.822 31.823 0.077 0.000 0.995 185 V HN 0.818 nan 8.190 nan 0.000 0.424 186 T N 4.739 119.336 114.554 0.072 0.000 2.791 186 T HA 0.716 5.062 4.350 -0.007 0.000 0.288 186 T C -0.921 173.836 174.700 0.096 0.000 0.999 186 T CA -0.344 61.800 62.100 0.073 0.000 0.952 186 T CB 1.147 70.007 68.868 -0.013 0.000 0.938 186 T HN 0.349 nan 8.240 nan 0.000 0.444 187 V N 5.583 125.587 119.914 0.149 0.000 2.581 187 V HA 0.460 4.576 4.120 -0.007 0.000 0.303 187 V C 0.095 176.254 176.094 0.109 0.000 1.041 187 V CA -0.944 61.396 62.300 0.067 0.000 0.907 187 V CB 1.952 33.720 31.823 -0.093 0.000 0.994 187 V HN 0.880 nan 8.190 nan 0.000 0.442 188 Q N 2.579 122.406 119.800 0.045 0.000 2.279 188 Q HA 0.459 4.795 4.340 -0.007 0.000 0.256 188 Q C -1.445 174.594 176.000 0.066 0.000 0.937 188 Q CA -0.090 55.787 55.803 0.122 0.000 0.933 188 Q CB 1.269 30.098 28.738 0.151 0.000 1.189 188 Q HN 0.654 nan 8.270 nan 0.000 0.417 189 Y N 0.525 120.934 120.300 0.182 0.000 2.732 189 Y HA 0.709 5.255 4.550 -0.007 0.000 0.327 189 Y C -0.140 176.024 175.900 0.440 0.000 1.162 189 Y CA -1.030 57.299 58.100 0.382 0.000 1.238 189 Y CB 1.380 40.269 38.460 0.714 0.000 1.443 189 Y HN 0.271 nan 8.280 nan 0.000 0.584 190 V N 0.747 121.015 119.914 0.590 0.000 2.851 190 V HA 0.161 4.277 4.120 -0.007 0.000 0.290 190 V C -0.977 175.229 176.094 0.187 0.000 1.330 190 V CA -1.095 61.382 62.300 0.295 0.000 0.944 190 V CB 1.866 33.808 31.823 0.198 0.000 1.090 190 V HN 0.707 nan 8.190 nan 0.000 0.436 191 Q N 2.029 121.845 119.800 0.025 0.000 2.631 191 Q HA 0.419 4.755 4.340 -0.007 0.000 0.210 191 Q C -0.050 175.969 176.000 0.032 0.000 1.094 191 Q CA 0.355 56.146 55.803 -0.020 0.000 1.055 191 Q CB 0.476 29.148 28.738 -0.110 0.000 1.261 191 Q HN 0.721 nan 8.270 nan 0.000 0.615 192 D N 0.172 120.587 120.400 0.025 0.000 2.474 192 D HA 0.058 4.694 4.640 -0.007 0.000 0.234 192 D C -1.110 175.208 176.300 0.031 0.000 1.323 192 D CA -0.286 53.736 54.000 0.036 0.000 0.915 192 D CB -0.113 40.718 40.800 0.051 0.000 1.487 192 D HN 0.617 nan 8.370 nan 0.000 0.524 193 N N 1.818 120.533 118.700 0.025 0.000 2.712 193 N HA -0.238 4.498 4.740 -0.007 0.000 0.261 193 N C 0.790 176.321 175.510 0.036 0.000 0.950 193 N CA 1.739 54.806 53.050 0.027 0.000 0.821 193 N CB -0.486 38.017 38.487 0.026 0.000 0.919 193 N HN 0.720 nan 8.380 nan 0.000 0.551 194 G N -2.494 106.331 108.800 0.041 0.000 3.979 194 G HA2 0.529 4.485 3.960 -0.007 0.000 0.113 194 G HA3 0.529 4.485 3.960 -0.007 0.000 0.113 194 G C -0.917 174.022 174.900 0.064 0.000 1.904 194 G CA 0.248 45.385 45.100 0.063 0.000 0.982 194 G HN 1.163 nan 8.290 nan 0.000 0.300 195 A N -1.411 121.433 122.820 0.040 0.000 2.583 195 A HA 0.639 4.955 4.320 -0.007 0.000 0.300 195 A C -0.033 177.572 177.584 0.034 0.000 0.966 195 A CA 0.220 52.262 52.037 0.008 0.000 0.673 195 A CB 0.027 19.013 19.000 -0.024 0.000 1.297 195 A HN 2.036 nan 8.150 nan 0.000 0.418 196 V N 0.864 120.811 119.914 0.055 0.000 4.451 196 V HA -0.220 3.896 4.120 -0.007 0.000 0.475 196 V C -0.072 176.175 176.094 0.254 0.000 0.684 196 V CA 1.861 64.283 62.300 0.205 0.000 1.843 196 V CB -1.310 30.595 31.823 0.137 0.000 2.191 196 V HN 0.787 nan 8.190 nan 0.000 0.499 197 I N 7.533 128.316 120.570 0.354 0.000 2.439 197 I HA 0.392 4.558 4.170 -0.007 0.000 0.285 197 I C -2.015 174.233 176.117 0.219 0.000 1.021 197 I CA -1.904 59.543 61.300 0.245 0.000 1.091 197 I CB 2.655 40.750 38.000 0.158 0.000 1.242 197 I HN 0.376 nan 8.210 nan 0.000 0.439 198 P HA 0.088 nan 4.420 nan 0.000 0.271 198 P C 0.251 177.496 177.300 -0.091 0.000 1.216 198 P CA -0.038 62.775 63.100 -0.478 0.000 0.776 198 P CB 2.310 33.660 31.700 -0.584 0.000 0.881 199 V N 3.146 123.001 119.914 -0.098 0.000 2.806 199 V HA 0.147 4.263 4.120 -0.007 0.000 0.239 199 V C 1.108 177.301 176.094 0.165 0.000 1.113 199 V CA 1.224 63.571 62.300 0.078 0.000 1.137 199 V CB -0.414 31.453 31.823 0.073 0.000 0.865 199 V HN 0.739 nan 8.190 nan 0.000 0.482 200 R N -1.298 119.256 120.500 0.090 0.000 2.709 200 R HA 0.521 4.857 4.340 -0.007 0.000 0.270 200 R C -1.957 174.370 176.300 0.044 0.000 1.038 200 R CA -0.741 55.443 56.100 0.141 0.000 0.872 200 R CB 1.636 31.987 30.300 0.085 0.000 1.259 200 R HN -0.167 nan 8.270 nan 0.000 0.473 201 V N 3.433 123.383 119.914 0.059 0.000 2.387 201 V HA 0.035 4.151 4.120 -0.007 0.000 0.260 201 V C 1.279 177.380 176.094 0.011 0.000 1.054 201 V CA -0.193 62.115 62.300 0.013 0.000 0.967 201 V CB 0.477 32.301 31.823 0.003 0.000 1.036 201 V HN 0.782 nan 8.190 nan 0.000 0.481 202 H N 3.810 122.853 119.070 -0.044 0.000 2.299 202 H HA -0.027 4.525 4.556 -0.007 0.000 0.302 202 H C 0.976 176.250 175.328 -0.089 0.000 1.078 202 H CA 1.943 57.965 56.048 -0.043 0.000 1.323 202 H CB 0.698 30.453 29.762 -0.012 0.000 1.381 202 H HN 0.630 nan 8.280 nan 0.000 0.498 203 T N -0.526 114.122 114.554 0.157 0.000 2.889 203 T HA 0.519 4.865 4.350 -0.007 0.000 0.315 203 T C -1.421 173.269 174.700 -0.017 0.000 1.291 203 T CA -0.770 61.349 62.100 0.031 0.000 1.028 203 T CB 1.007 69.987 68.868 0.186 0.000 1.235 203 T HN 0.120 nan 8.240 nan 0.000 0.491 204 I N 3.190 123.710 120.570 -0.082 0.000 2.499 204 I HA 0.591 4.757 4.170 -0.007 0.000 0.288 204 I C -0.906 175.284 176.117 0.123 0.000 1.048 204 I CA -1.128 60.178 61.300 0.009 0.000 1.062 204 I CB 2.334 40.318 38.000 -0.027 0.000 1.238 204 I HN 0.381 nan 8.210 nan 0.000 0.426 205 V N 7.253 127.261 119.914 0.155 0.000 2.444 205 V HA 0.537 4.653 4.120 -0.007 0.000 0.294 205 V C -0.454 175.746 176.094 0.176 0.000 1.022 205 V CA -0.594 61.825 62.300 0.198 0.000 0.850 205 V CB 2.303 34.223 31.823 0.161 0.000 0.992 205 V HN 0.574 nan 8.190 nan 0.000 0.426 206 I N 3.628 124.319 120.570 0.201 0.000 2.607 206 I HA 0.715 4.881 4.170 -0.007 0.000 0.290 206 I C -0.850 175.401 176.117 0.224 0.000 1.129 206 I CA 0.158 61.578 61.300 0.200 0.000 1.042 206 I CB 2.228 40.345 38.000 0.195 0.000 1.242 206 I HN 0.584 nan 8.210 nan 0.000 0.421 207 S N 6.233 122.083 115.700 0.249 0.000 2.532 207 S HA 0.707 5.173 4.470 -0.007 0.000 0.299 207 S C -1.144 173.673 174.600 0.361 0.000 1.105 207 S CA -0.578 57.819 58.200 0.328 0.000 1.018 207 S CB 2.055 65.458 63.200 0.337 0.000 1.021 207 S HN 0.550 nan 8.310 nan 0.000 0.483 208 V N 3.457 123.572 119.914 0.334 0.000 2.888 208 V HA 0.472 4.588 4.120 -0.007 0.000 0.309 208 V C -0.520 175.434 176.094 -0.234 0.000 1.114 208 V CA -0.668 61.694 62.300 0.102 0.000 0.940 208 V CB 2.019 33.927 31.823 0.141 0.000 1.021 208 V HN 0.962 nan 8.190 nan 0.000 0.426 209 Q N 5.097 124.358 119.800 -0.898 0.000 2.454 209 Q HA 0.345 4.681 4.340 -0.007 0.000 0.247 209 Q C -0.862 174.970 176.000 -0.281 0.000 1.028 209 Q CA 0.130 55.212 55.803 -1.201 0.000 0.910 209 Q CB 0.498 28.637 28.738 -0.997 0.000 1.276 209 Q HN 0.984 nan 8.270 nan 0.000 0.489 210 H N -0.174 118.834 119.070 -0.103 0.000 2.981 210 H HA 0.367 4.919 4.556 -0.007 0.000 0.327 210 H C -1.138 174.256 175.328 0.110 0.000 1.342 210 H CA -1.121 54.989 56.048 0.105 0.000 1.123 210 H CB 0.592 30.486 29.762 0.221 0.000 1.851 210 H HN 0.532 nan 8.280 nan 0.000 0.531 211 N N 0.599 119.517 118.700 0.364 0.000 2.445 211 N HA 0.015 4.751 4.740 -0.007 0.000 0.264 211 N C 1.177 176.856 175.510 0.282 0.000 1.227 211 N CA -0.376 52.823 53.050 0.248 0.000 0.963 211 N CB 1.141 39.759 38.487 0.218 0.000 1.188 211 N HN 0.589 nan 8.380 nan 0.000 0.491 212 E N 0.371 120.678 120.200 0.179 0.000 2.072 212 E HA -0.101 4.245 4.350 -0.007 0.000 0.191 212 E C -0.431 176.220 176.600 0.085 0.000 0.985 212 E CA 1.065 57.551 56.400 0.143 0.000 0.801 212 E CB -0.061 29.696 29.700 0.095 0.000 0.750 212 E HN 0.500 nan 8.360 nan 0.000 0.452 213 D N 1.162 121.603 120.400 0.068 0.000 2.767 213 D HA 0.079 4.715 4.640 -0.007 0.000 0.231 213 D C 0.124 176.410 176.300 -0.024 0.000 1.105 213 D CA 0.352 54.367 54.000 0.026 0.000 1.024 213 D CB 0.026 40.850 40.800 0.040 0.000 1.123 213 D HN -0.003 nan 8.370 nan 0.000 0.470 214 I N 1.214 121.725 120.570 -0.099 0.000 2.724 214 I HA -0.024 4.142 4.170 -0.007 0.000 0.284 214 I C -0.335 175.593 176.117 -0.314 0.000 1.388 214 I CA -0.197 60.940 61.300 -0.272 0.000 1.081 214 I CB 2.010 39.730 38.000 -0.467 0.000 1.368 214 I HN -0.095 nan 8.210 nan 0.000 0.429 215 T N 5.335 119.721 114.554 -0.279 0.000 2.926 215 T HA 0.149 4.495 4.350 -0.007 0.000 0.307 215 T C 1.141 175.662 174.700 -0.298 0.000 1.059 215 T CA -0.028 61.934 62.100 -0.229 0.000 1.122 215 T CB 0.568 69.341 68.868 -0.159 0.000 0.972 215 T HN 0.528 nan 8.240 nan 0.000 0.545 216 L N 3.480 124.572 121.223 -0.217 0.000 2.131 216 L HA 0.049 4.385 4.340 -0.007 0.000 0.210 216 L C 2.473 179.245 176.870 -0.164 0.000 1.092 216 L CA 1.951 56.675 54.840 -0.194 0.000 0.759 216 L CB -0.775 41.226 42.059 -0.097 0.000 0.903 216 L HN 0.902 nan 8.230 nan 0.000 0.435 217 E N -0.997 119.120 120.200 -0.139 0.000 2.107 217 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 217 E C 2.062 178.580 176.600 -0.137 0.000 0.982 217 E CA 0.904 57.239 56.400 -0.108 0.000 0.809 217 E CB -0.010 29.641 29.700 -0.081 0.000 0.756 217 E HN 0.563 nan 8.360 nan 0.000 0.459 218 A N 0.701 123.401 122.820 -0.200 0.000 1.968 218 A HA -0.109 4.207 4.320 -0.007 0.000 0.217 218 A C 2.127 179.530 177.584 -0.302 0.000 1.169 218 A CA 1.044 52.945 52.037 -0.226 0.000 0.638 218 A CB -0.328 18.507 19.000 -0.276 0.000 0.812 218 A HN 0.239 nan 8.150 nan 0.000 0.446 219 M N -0.938 118.389 119.600 -0.455 0.000 2.077 219 M HA -0.123 4.353 4.480 -0.007 0.000 0.261 219 M C 2.329 178.576 176.300 -0.088 0.000 1.070 219 M CA 1.533 56.530 55.300 -0.505 0.000 1.125 219 M CB -0.400 31.864 32.600 -0.561 0.000 1.339 219 M HN 0.313 nan 8.290 nan 0.000 0.409 220 R N 0.062 120.516 120.500 -0.076 0.000 2.159 220 R HA -0.169 4.167 4.340 -0.007 0.000 0.237 220 R C 2.068 178.361 176.300 -0.010 0.000 1.131 220 R CA 1.370 57.466 56.100 -0.006 0.000 0.982 220 R CB -0.350 29.942 30.300 -0.015 0.000 0.868 220 R HN 0.507 nan 8.270 nan 0.000 0.453 221 E N 0.648 120.830 120.200 -0.030 0.000 2.072 221 E HA -0.116 4.230 4.350 -0.007 0.000 0.190 221 E C 1.947 178.561 176.600 0.023 0.000 0.982 221 E CA 0.919 57.304 56.400 -0.025 0.000 0.803 221 E CB 0.013 29.693 29.700 -0.034 0.000 0.755 221 E HN 0.346 nan 8.360 nan 0.000 0.453 222 A N 0.576 123.451 122.820 0.093 0.000 1.969 222 A HA -0.127 4.189 4.320 -0.007 0.000 0.218 222 A C 2.006 179.689 177.584 0.165 0.000 1.169 222 A CA 0.871 53.019 52.037 0.185 0.000 0.635 222 A CB -0.390 18.869 19.000 0.431 0.000 0.810 222 A HN 0.260 nan 8.150 nan 0.000 0.445 223 L N -0.307 121.021 121.223 0.175 0.000 2.141 223 L HA -0.075 4.261 4.340 -0.007 0.000 0.209 223 L C 2.354 179.276 176.870 0.087 0.000 1.094 223 L CA 2.167 57.098 54.840 0.151 0.000 0.763 223 L CB -0.521 41.642 42.059 0.174 0.000 0.908 223 L HN 0.479 nan 8.230 nan 0.000 0.437 224 K N -0.964 119.443 120.400 0.013 0.000 2.044 224 K HA -0.086 4.230 4.320 -0.007 0.000 0.204 224 K C 1.932 178.506 176.600 -0.044 0.000 1.049 224 K CA 0.828 57.062 56.287 -0.088 0.000 0.945 224 K CB 0.219 32.556 32.500 -0.271 0.000 0.724 224 K HN 0.139 nan 8.250 nan 0.000 0.440 225 E N 0.610 120.797 120.200 -0.021 0.000 2.060 225 E HA -0.112 4.234 4.350 -0.007 0.000 0.189 225 E C 2.009 178.622 176.600 0.021 0.000 0.974 225 E CA 1.161 57.559 56.400 -0.004 0.000 0.808 225 E CB 0.049 29.746 29.700 -0.004 0.000 0.768 225 E HN 0.415 nan 8.360 nan 0.000 0.453 226 Q N 0.364 120.186 119.800 0.037 0.000 2.354 226 Q HA -0.003 4.333 4.340 -0.007 0.000 0.203 226 Q C 2.175 178.193 176.000 0.029 0.000 0.933 226 Q CA 0.846 56.668 55.803 0.032 0.000 0.901 226 Q CB 0.672 29.433 28.738 0.037 0.000 1.007 226 Q HN 0.207 nan 8.270 nan 0.000 0.495 227 V N -3.009 116.934 119.914 0.049 0.000 2.840 227 V HA 0.053 4.169 4.120 -0.007 0.000 0.234 227 V C 1.809 177.948 176.094 0.074 0.000 1.159 227 V CA 0.312 62.643 62.300 0.052 0.000 1.194 227 V CB -0.371 31.488 31.823 0.060 0.000 0.971 227 V HN 0.140 nan 8.190 nan 0.000 0.494 228 I N 0.823 121.455 120.570 0.103 0.000 2.113 228 I HA -0.171 3.995 4.170 -0.007 0.000 0.238 228 I C 2.724 178.916 176.117 0.126 0.000 1.070 228 I CA 2.251 63.637 61.300 0.144 0.000 1.332 228 I CB -0.392 37.749 38.000 0.235 0.000 1.044 228 I HN 0.269 nan 8.210 nan 0.000 0.402 229 K N 0.728 121.187 120.400 0.098 0.000 2.442 229 K HA -0.008 4.308 4.320 -0.007 0.000 0.198 229 K C 1.686 178.321 176.600 0.058 0.000 1.042 229 K CA 0.938 57.273 56.287 0.079 0.000 0.958 229 K CB -0.046 32.483 32.500 0.048 0.000 0.766 229 K HN 0.318 nan 8.250 nan 0.000 0.474 230 A N 0.489 123.340 122.820 0.051 0.000 2.275 230 A HA 0.045 4.361 4.320 -0.007 0.000 0.212 230 A C 1.710 179.316 177.584 0.038 0.000 1.201 230 A CA 0.395 52.453 52.037 0.035 0.000 0.843 230 A CB 0.062 19.074 19.000 0.021 0.000 0.873 230 A HN 0.165 nan 8.150 nan 0.000 0.492 231 V N -4.728 115.220 119.914 0.057 0.000 3.305 231 V HA 0.277 4.393 4.120 -0.007 0.000 0.247 231 V C 0.392 176.538 176.094 0.087 0.000 1.426 231 V CA -0.005 62.332 62.300 0.061 0.000 1.162 231 V CB -0.184 31.675 31.823 0.059 0.000 0.961 231 V HN -0.054 nan 8.190 nan 0.000 0.449 232 V N 3.669 123.647 119.914 0.107 0.000 2.455 232 V HA 0.393 4.509 4.120 -0.007 0.000 0.273 232 V C -2.167 174.017 176.094 0.150 0.000 1.045 232 V CA -1.317 61.069 62.300 0.144 0.000 0.976 232 V CB 0.386 32.301 31.823 0.154 0.000 0.993 232 V HN 0.366 nan 8.190 nan 0.000 0.475 233 P HA 0.049 nan 4.420 nan 0.000 0.262 233 P C 0.827 178.141 177.300 0.023 0.000 1.182 233 P CA 0.272 63.435 63.100 0.106 0.000 0.761 233 P CB 0.760 32.550 31.700 0.150 0.000 0.795 234 A N 4.890 127.695 122.820 -0.025 0.000 1.958 234 A HA -0.292 4.024 4.320 -0.007 0.000 0.221 234 A C 2.075 179.594 177.584 -0.109 0.000 1.178 234 A CA 1.949 53.963 52.037 -0.038 0.000 0.642 234 A CB -1.050 17.927 19.000 -0.038 0.000 0.816 234 A HN 0.603 nan 8.150 nan 0.000 0.453 235 K N -1.737 118.506 120.400 -0.261 0.000 2.160 235 K HA -0.220 4.096 4.320 -0.007 0.000 0.206 235 K C 1.499 177.852 176.600 -0.413 0.000 1.047 235 K CA 2.022 58.061 56.287 -0.414 0.000 0.930 235 K CB -0.272 31.822 32.500 -0.676 0.000 0.720 235 K HN 0.635 nan 8.250 nan 0.000 0.450 236 Y N 0.313 120.613 120.300 -0.001 0.000 2.476 236 Y HA 0.184 4.729 4.550 -0.007 0.000 0.283 236 Y C 0.708 176.606 175.900 -0.004 0.000 1.109 236 Y CA -0.153 57.940 58.100 -0.011 0.000 1.246 236 Y CB 0.084 38.533 38.460 -0.017 0.000 1.068 236 Y HN -0.129 nan 8.280 nan 0.000 0.552 237 L N 1.347 122.643 121.223 0.123 0.000 2.416 237 L HA 0.162 4.498 4.340 -0.007 0.000 0.272 237 L C -0.303 176.606 176.870 0.066 0.000 1.161 237 L CA 0.241 55.144 54.840 0.105 0.000 0.845 237 L CB 0.650 42.788 42.059 0.131 0.000 1.119 237 L HN 0.140 nan 8.230 nan 0.000 0.464 238 D N 0.032 120.467 120.400 0.059 0.000 2.553 238 D HA 0.160 4.796 4.640 -0.007 0.000 0.249 238 D C 0.384 176.716 176.300 0.053 0.000 1.062 238 D CA -0.521 53.499 54.000 0.034 0.000 1.085 238 D CB 1.541 42.340 40.800 -0.002 0.000 1.350 238 D HN 0.437 nan 8.370 nan 0.000 0.575 239 E N -0.621 119.597 120.200 0.030 0.000 2.442 239 E HA -0.016 4.330 4.350 -0.007 0.000 0.195 239 E C -0.031 176.585 176.600 0.026 0.000 1.030 239 E CA 0.455 56.876 56.400 0.035 0.000 0.869 239 E CB 0.369 30.080 29.700 0.018 0.000 0.857 239 E HN 0.365 nan 8.360 nan 0.000 0.505 240 D N -0.088 120.309 120.400 -0.006 0.000 2.417 240 D HA 0.010 4.645 4.640 -0.007 0.000 0.207 240 D C 0.142 176.387 176.300 -0.091 0.000 1.075 240 D CA 0.206 54.178 54.000 -0.046 0.000 0.851 240 D CB 0.359 41.112 40.800 -0.078 0.000 0.976 240 D HN -0.096 nan 8.370 nan 0.000 0.505 241 T N 2.201 116.704 114.554 -0.085 0.000 2.849 241 T HA 0.006 4.352 4.350 -0.007 0.000 0.289 241 T C 0.867 175.414 174.700 -0.254 0.000 1.010 241 T CA 0.403 62.383 62.100 -0.200 0.000 1.161 241 T CB 0.376 69.114 68.868 -0.217 0.000 0.989 241 T HN 0.009 nan 8.240 nan 0.000 0.523 242 I N 3.885 124.282 120.570 -0.287 0.000 2.365 242 I HA 0.302 4.467 4.170 -0.007 0.000 0.291 242 I C -0.480 175.392 176.117 -0.409 0.000 1.004 242 I CA -0.629 60.526 61.300 -0.240 0.000 1.311 242 I CB 0.594 38.520 38.000 -0.123 0.000 1.401 242 I HN 0.565 nan 8.210 nan 0.000 0.491 243 Y N 4.366 124.528 120.300 -0.230 0.000 2.364 243 Y HA 0.428 4.974 4.550 -0.007 0.000 0.340 243 Y C 0.024 175.736 175.900 -0.313 0.000 0.975 243 Y CA -0.682 57.317 58.100 -0.169 0.000 1.089 243 Y CB 1.198 39.622 38.460 -0.061 0.000 1.192 243 Y HN 0.419 nan 8.280 nan 0.000 0.454 244 H N 5.211 124.403 119.070 0.203 0.000 2.675 244 H HA 0.353 4.905 4.556 -0.007 0.000 0.258 244 H C -1.234 174.186 175.328 0.153 0.000 1.271 244 H CA -0.453 55.682 56.048 0.145 0.000 1.462 244 H CB 0.596 30.419 29.762 0.102 0.000 1.467 244 H HN 0.578 nan 8.280 nan 0.000 0.501 245 L N 3.032 124.396 121.223 0.236 0.000 2.265 245 L HA 0.221 4.557 4.340 -0.007 0.000 0.289 245 L C 0.255 177.230 176.870 0.175 0.000 1.033 245 L CA -0.771 54.187 54.840 0.197 0.000 0.814 245 L CB 1.020 43.171 42.059 0.153 0.000 1.203 245 L HN 0.381 nan 8.230 nan 0.000 0.423 246 Q N 0.925 120.843 119.800 0.196 0.000 2.453 246 Q HA -0.168 4.168 4.340 -0.007 0.000 0.330 246 Q C -1.950 174.145 176.000 0.158 0.000 1.417 246 Q CA 0.187 56.108 55.803 0.196 0.000 0.902 246 Q CB -1.242 27.597 28.738 0.168 0.000 1.154 246 Q HN 0.592 nan 8.270 nan 0.000 0.395 247 P HA -0.142 nan 4.420 nan 0.000 0.215 247 P C 1.233 178.581 177.300 0.079 0.000 1.153 247 P CA 1.909 65.077 63.100 0.113 0.000 0.853 247 P CB -0.021 31.723 31.700 0.074 0.000 0.788 248 S N -2.125 113.622 115.700 0.077 0.000 2.701 248 S HA 0.394 4.860 4.470 -0.007 0.000 0.220 248 S C 1.303 175.948 174.600 0.076 0.000 0.954 248 S CA 0.247 58.479 58.200 0.054 0.000 0.936 248 S CB -1.152 62.060 63.200 0.021 0.000 0.777 248 S HN 0.373 nan 8.310 nan 0.000 0.518 249 G N 2.142 111.003 108.800 0.102 0.000 2.596 249 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.258 249 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.258 249 G C -0.539 174.475 174.900 0.189 0.000 1.207 249 G CA -0.471 44.696 45.100 0.110 0.000 0.954 249 G HN 0.553 nan 8.290 nan 0.000 0.551 250 R N 0.128 120.754 120.500 0.209 0.000 2.428 250 R HA 0.574 4.910 4.340 -0.007 0.000 0.294 250 R C -1.011 175.485 176.300 0.326 0.000 1.000 250 R CA -0.538 55.784 56.100 0.369 0.000 0.960 250 R CB 1.447 31.930 30.300 0.304 0.000 1.076 250 R HN 0.493 nan 8.270 nan 0.000 0.475 251 F N 3.843 123.835 119.950 0.069 0.000 2.584 251 F HA 0.206 4.729 4.527 -0.007 0.000 0.328 251 F C 0.040 175.526 175.800 -0.523 0.000 1.407 251 F CA -1.197 56.722 58.000 -0.135 0.000 1.145 251 F CB -0.226 38.789 39.000 0.024 0.000 1.440 251 F HN 0.188 nan 8.300 nan 0.000 0.580 252 V N 2.543 122.385 119.914 -0.119 0.000 2.355 252 V HA -0.089 4.027 4.120 -0.007 0.000 0.224 252 V C 1.974 178.080 176.094 0.021 0.000 1.073 252 V CA 0.621 62.809 62.300 -0.188 0.000 1.059 252 V CB -0.212 31.594 31.823 -0.028 0.000 0.678 252 V HN 0.288 nan 8.190 nan 0.000 0.479 253 I N 2.115 122.733 120.570 0.080 0.000 3.616 253 I HA 0.073 4.239 4.170 -0.007 0.000 0.306 253 I C 1.803 178.013 176.117 0.156 0.000 1.232 253 I CA 0.720 62.081 61.300 0.102 0.000 1.182 253 I CB -1.857 36.182 38.000 0.065 0.000 1.007 253 I HN 0.437 nan 8.210 nan 0.000 0.479 254 G N 1.194 110.171 108.800 0.294 0.000 3.318 254 G HA2 0.194 4.150 3.960 -0.007 0.000 0.230 254 G HA3 0.194 4.150 3.960 -0.007 0.000 0.230 254 G C 0.984 176.139 174.900 0.424 0.000 1.317 254 G CA -0.081 45.253 45.100 0.390 0.000 1.197 254 G HN 0.494 nan 8.290 nan 0.000 0.514 255 G N 0.573 109.535 108.800 0.271 0.000 2.732 255 G HA2 0.321 4.277 3.960 -0.007 0.000 0.244 255 G HA3 0.321 4.277 3.960 -0.007 0.000 0.244 255 G C -1.904 173.092 174.900 0.159 0.000 1.226 255 G CA -0.862 44.386 45.100 0.248 0.000 0.860 255 G HN 0.103 nan 8.290 nan 0.000 0.583 256 P HA -0.065 nan 4.420 nan 0.000 0.235 256 P C -0.063 177.298 177.300 0.101 0.000 1.080 256 P CA 0.919 64.089 63.100 0.116 0.000 1.096 256 P CB 0.226 31.994 31.700 0.114 0.000 1.085 257 Q N 3.096 122.913 119.800 0.028 0.000 2.258 257 Q HA 0.188 4.523 4.340 -0.007 0.000 0.173 257 Q C 1.508 177.489 176.000 -0.032 0.000 0.618 257 Q CA 0.585 56.382 55.803 -0.010 0.000 0.841 257 Q CB -0.510 28.211 28.738 -0.027 0.000 1.177 257 Q HN 0.265 nan 8.270 nan 0.000 0.441 258 G N 2.476 111.245 108.800 -0.053 0.000 2.483 258 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.309 258 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.309 258 G C -0.464 174.402 174.900 -0.056 0.000 0.908 258 G CA 1.037 46.089 45.100 -0.081 0.000 0.943 258 G HN 0.669 nan 8.290 nan 0.000 0.511 259 D N -1.894 118.482 120.400 -0.041 0.000 2.737 259 D HA 0.066 4.702 4.640 -0.007 0.000 0.238 259 D C 0.834 177.122 176.300 -0.021 0.000 1.157 259 D CA 2.383 56.365 54.000 -0.030 0.000 0.694 259 D CB -1.447 39.336 40.800 -0.029 0.000 1.021 259 D HN 2.128 nan 8.370 nan 0.000 0.420 260 A N -1.506 121.305 122.820 -0.016 0.000 2.420 260 A HA 0.310 4.626 4.320 -0.007 0.000 0.680 260 A C 0.796 178.381 177.584 0.002 0.000 0.159 260 A CA 0.306 52.342 52.037 -0.002 0.000 0.078 260 A CB -0.902 18.097 19.000 -0.002 0.000 3.939 260 A HN 1.083 nan 8.150 nan 0.000 0.543 261 G N 0.214 109.023 108.800 0.015 0.000 2.420 261 G HA2 0.711 4.667 3.960 -0.007 0.000 0.284 261 G HA3 0.711 4.667 3.960 -0.007 0.000 0.284 261 G C -0.157 174.762 174.900 0.031 0.000 1.177 261 G CA 0.133 45.245 45.100 0.021 0.000 0.841 261 G HN 1.804 nan 8.290 nan 0.000 0.527 262 V N 0.147 120.084 119.914 0.039 0.000 3.114 262 V HA 0.489 4.605 4.120 -0.007 0.000 0.308 262 V C 0.072 176.184 176.094 0.029 0.000 1.168 262 V CA -0.832 61.484 62.300 0.027 0.000 1.015 262 V CB 2.484 34.316 31.823 0.015 0.000 1.050 262 V HN 0.833 nan 8.190 nan 0.000 0.433 263 T N 1.679 116.241 114.554 0.014 0.000 2.856 263 T HA 0.517 4.863 4.350 -0.007 0.000 0.292 263 T C 0.947 175.641 174.700 -0.011 0.000 0.980 263 T CA 0.735 62.841 62.100 0.010 0.000 1.091 263 T CB 1.071 69.942 68.868 0.005 0.000 0.936 263 T HN 1.682 nan 8.240 nan 0.000 0.503 264 G N 2.256 111.045 108.800 -0.019 0.000 2.143 264 G HA2 -0.263 3.692 3.960 -0.007 0.000 0.248 264 G HA3 -0.263 3.692 3.960 -0.007 0.000 0.248 264 G C 0.852 175.709 174.900 -0.072 0.000 0.991 264 G CA 0.168 45.231 45.100 -0.061 0.000 0.689 264 G HN 0.649 nan 8.290 nan 0.000 0.522 265 R N -0.544 119.932 120.500 -0.040 0.000 2.362 265 R HA 0.172 4.508 4.340 -0.007 0.000 0.227 265 R C 0.657 176.928 176.300 -0.047 0.000 0.905 265 R CA 0.214 56.291 56.100 -0.038 0.000 1.067 265 R CB 0.131 30.430 30.300 -0.001 0.000 1.078 265 R HN 0.122 nan 8.270 nan 0.000 0.516 266 K N 1.058 121.426 120.400 -0.054 0.000 3.174 266 K HA 0.213 4.529 4.320 -0.007 0.000 0.207 266 K C 0.865 177.409 176.600 -0.092 0.000 1.190 266 K CA -0.157 56.093 56.287 -0.061 0.000 1.054 266 K CB 0.144 32.619 32.500 -0.042 0.000 1.154 266 K HN -0.048 nan 8.250 nan 0.000 0.495 267 I N 0.873 121.343 120.570 -0.166 0.000 2.286 267 I HA -0.234 3.932 4.170 -0.007 0.000 0.248 267 I C 1.329 177.314 176.117 -0.220 0.000 1.115 267 I CA 1.177 62.305 61.300 -0.286 0.000 1.392 267 I CB -0.225 37.498 38.000 -0.461 0.000 1.065 267 I HN 0.327 nan 8.210 nan 0.000 0.418 268 I N 0.301 120.791 120.570 -0.134 0.000 2.584 268 I HA -0.097 4.069 4.170 -0.007 0.000 0.255 268 I C 2.548 178.717 176.117 0.086 0.000 1.145 268 I CA 0.950 62.249 61.300 -0.002 0.000 1.462 268 I CB -1.252 36.746 38.000 -0.003 0.000 1.102 268 I HN 0.125 nan 8.210 nan 0.000 0.433 269 V N -1.780 118.172 119.914 0.064 0.000 3.041 269 V HA -0.028 4.088 4.120 -0.007 0.000 0.260 269 V C 1.571 177.814 176.094 0.249 0.000 1.105 269 V CA 1.390 63.775 62.300 0.142 0.000 1.125 269 V CB -0.607 31.280 31.823 0.107 0.000 0.730 269 V HN 0.141 nan 8.190 nan 0.000 0.479 270 D N 1.147 121.633 120.400 0.143 0.000 2.348 270 D HA 0.060 4.696 4.640 -0.007 0.000 0.211 270 D C 1.760 178.088 176.300 0.047 0.000 0.998 270 D CA 1.435 55.521 54.000 0.143 0.000 0.873 270 D CB 0.566 41.364 40.800 -0.005 0.000 0.925 270 D HN 0.813 nan 8.370 nan 0.000 0.524 271 T N -2.287 112.330 114.554 0.105 0.000 2.312 271 T HA 0.077 4.423 4.350 -0.007 0.000 0.175 271 T C 1.006 175.714 174.700 0.012 0.000 0.727 271 T CA -0.202 61.928 62.100 0.051 0.000 1.333 271 T CB -0.286 68.732 68.868 0.251 0.000 2.928 271 T HN -0.103 nan 8.240 nan 0.000 0.403 272 Y N 1.329 121.917 120.300 0.480 0.000 2.584 272 Y HA 0.568 5.114 4.550 -0.007 0.000 0.254 272 Y C 1.714 177.794 175.900 0.300 0.000 1.177 272 Y CA -0.630 57.700 58.100 0.383 0.000 1.216 272 Y CB 0.004 38.641 38.460 0.294 0.000 1.172 272 Y HN 0.868 nan 8.280 nan 0.000 0.529 273 G N 0.511 109.516 108.800 0.341 0.000 2.249 273 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.273 273 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.273 273 G C 1.082 176.193 174.900 0.351 0.000 1.036 273 G CA 0.429 45.701 45.100 0.287 0.000 0.824 273 G HN 1.223 nan 8.290 nan 0.000 0.504 274 G N -2.490 106.495 108.800 0.308 0.000 2.149 274 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.235 274 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.235 274 G C 0.884 175.927 174.900 0.238 0.000 1.018 274 G CA 0.985 46.237 45.100 0.253 0.000 0.728 274 G HN 0.938 nan 8.290 nan 0.000 0.508 275 W N 0.058 121.343 121.300 -0.025 0.000 2.735 275 W HA 0.313 4.970 4.660 -0.005 0.000 0.264 275 W C 1.589 177.713 176.519 -0.658 0.000 1.233 275 W CA 1.399 58.499 57.345 -0.408 0.000 1.408 275 W CB -0.014 29.084 29.460 -0.604 0.000 1.038 275 W HN 0.312 nan 8.180 nan 0.000 0.603 276 G N 0.621 109.229 108.800 -0.321 0.000 3.142 276 G HA2 0.407 4.362 3.960 -0.007 0.000 0.178 276 G HA3 0.407 4.362 3.960 -0.007 0.000 0.178 276 G C -0.776 173.982 174.900 -0.236 0.000 1.941 276 G CA 0.737 45.565 45.100 -0.454 0.000 0.902 276 G HN 0.146 nan 8.290 nan 0.000 0.517 277 A N -1.962 120.716 122.820 -0.238 0.000 2.604 277 A HA 0.690 5.006 4.320 -0.007 0.000 0.295 277 A C -1.688 175.752 177.584 -0.241 0.000 1.067 277 A CA -0.447 51.275 52.037 -0.525 0.000 0.683 277 A CB 1.328 19.454 19.000 -1.457 0.000 1.281 277 A HN 0.816 nan 8.150 nan 0.000 0.407 278 H N -0.061 118.918 119.070 -0.152 0.000 2.966 278 H HA 0.473 5.025 4.556 -0.007 0.000 0.347 278 H C 1.035 176.483 175.328 0.201 0.000 1.048 278 H CA 0.132 56.271 56.048 0.152 0.000 1.295 278 H CB 1.923 31.746 29.762 0.101 0.000 1.744 278 H HN 0.846 nan 8.280 nan 0.000 0.513 279 G N 1.932 111.042 108.800 0.517 0.000 2.572 279 G HA2 0.236 4.192 3.960 -0.007 0.000 0.216 279 G HA3 0.236 4.192 3.960 -0.007 0.000 0.216 279 G C 1.138 176.203 174.900 0.274 0.000 1.133 279 G CA 0.512 45.837 45.100 0.375 0.000 0.791 279 G HN 1.065 nan 8.290 nan 0.000 0.538 280 G N -1.571 107.474 108.800 0.409 0.000 2.192 280 G HA2 0.022 3.978 3.960 -0.007 0.000 0.193 280 G HA3 0.022 3.978 3.960 -0.007 0.000 0.193 280 G C 0.670 175.603 174.900 0.054 0.000 0.999 280 G CA 0.145 45.313 45.100 0.115 0.000 0.659 280 G HN 1.036 nan 8.290 nan 0.000 0.503 281 G N 0.572 109.449 108.800 0.128 0.000 2.378 281 G HA2 0.684 4.640 3.960 -0.007 0.000 0.255 281 G HA3 0.684 4.640 3.960 -0.007 0.000 0.255 281 G C 0.405 175.213 174.900 -0.154 0.000 1.270 281 G CA 0.952 46.051 45.100 -0.001 0.000 0.876 281 G HN 1.460 nan 8.290 nan 0.000 0.521 282 A N 1.862 124.565 122.820 -0.195 0.000 2.304 282 A HA 0.743 5.059 4.320 -0.007 0.000 0.301 282 A C 0.319 177.763 177.584 -0.234 0.000 1.132 282 A CA -0.538 51.316 52.037 -0.304 0.000 0.819 282 A CB 0.691 19.591 19.000 -0.167 0.000 1.094 282 A HN 0.533 nan 8.150 nan 0.000 0.492 283 F N 0.916 120.786 119.950 -0.135 0.000 2.208 283 F HA 0.110 4.633 4.527 -0.006 0.000 0.282 283 F C 1.700 177.441 175.800 -0.098 0.000 1.071 283 F CA 0.200 58.099 58.000 -0.169 0.000 1.228 283 F CB -1.181 37.667 39.000 -0.253 0.000 1.088 283 F HN 0.385 nan 8.300 nan 0.000 0.512 284 S N 0.300 116.122 115.700 0.204 0.000 2.626 284 S HA 0.307 4.773 4.470 -0.007 0.000 0.303 284 S C 1.241 175.854 174.600 0.022 0.000 1.256 284 S CA 0.933 59.204 58.200 0.119 0.000 1.069 284 S CB -0.301 62.975 63.200 0.127 0.000 0.807 284 S HN 0.829 nan 8.310 nan 0.000 0.500 285 G N 3.005 111.796 108.800 -0.015 0.000 2.194 285 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.236 285 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.236 285 G C -0.222 174.620 174.900 -0.095 0.000 0.987 285 G CA -0.098 44.975 45.100 -0.045 0.000 0.635 285 G HN 0.608 nan 8.290 nan 0.000 0.520 286 K N 1.509 121.831 120.400 -0.131 0.000 2.221 286 K HA 0.517 4.833 4.320 -0.007 0.000 0.258 286 K C -0.158 176.271 176.600 -0.286 0.000 0.944 286 K CA -0.454 55.727 56.287 -0.177 0.000 0.823 286 K CB 1.566 33.982 32.500 -0.141 0.000 1.113 286 K HN 0.359 nan 8.250 nan 0.000 0.431 287 D N 0.679 120.905 120.400 -0.290 0.000 2.414 287 D HA -0.101 4.535 4.640 -0.007 0.000 0.259 287 D C 0.976 177.061 176.300 -0.359 0.000 1.269 287 D CA -0.130 53.658 54.000 -0.354 0.000 1.028 287 D CB 0.106 40.673 40.800 -0.388 0.000 1.093 287 D HN 0.622 nan 8.370 nan 0.000 0.545 288 Y N -2.906 117.318 120.300 -0.126 0.000 2.574 288 Y HA 0.016 4.562 4.550 -0.006 0.000 0.294 288 Y C 1.783 177.636 175.900 -0.077 0.000 1.142 288 Y CA 0.896 58.960 58.100 -0.059 0.000 1.314 288 Y CB -1.334 37.180 38.460 0.090 0.000 0.991 288 Y HN 0.308 nan 8.280 nan 0.000 0.555 289 T N -2.989 111.279 114.554 -0.476 0.000 3.088 289 T HA 0.090 4.436 4.350 -0.007 0.000 0.259 289 T C 0.410 174.992 174.700 -0.196 0.000 1.122 289 T CA -0.019 61.919 62.100 -0.271 0.000 1.095 289 T CB -0.119 68.561 68.868 -0.314 0.000 0.930 289 T HN 0.002 nan 8.240 nan 0.000 0.508 290 K N 2.691 122.964 120.400 -0.211 0.000 2.285 290 K HA 0.345 4.661 4.320 -0.007 0.000 0.286 290 K C 1.277 177.766 176.600 -0.186 0.000 1.072 290 K CA -0.373 55.807 56.287 -0.179 0.000 0.913 290 K CB 1.198 33.599 32.500 -0.165 0.000 1.067 290 K HN 0.090 nan 8.250 nan 0.000 0.479 291 V N -0.351 119.443 119.914 -0.201 0.000 2.688 291 V HA -0.252 3.864 4.120 -0.007 0.000 0.256 291 V C 1.129 177.118 176.094 -0.175 0.000 1.084 291 V CA 1.576 63.723 62.300 -0.255 0.000 1.103 291 V CB -0.299 31.295 31.823 -0.381 0.000 0.688 291 V HN 0.589 nan 8.190 nan 0.000 0.480 292 D N 0.358 120.691 120.400 -0.112 0.000 2.182 292 D HA -0.148 4.488 4.640 -0.007 0.000 0.201 292 D C 2.242 178.559 176.300 0.028 0.000 0.986 292 D CA 1.830 55.820 54.000 -0.017 0.000 0.847 292 D CB 0.009 40.808 40.800 -0.003 0.000 0.942 292 D HN 0.569 nan 8.370 nan 0.000 0.467 293 R N -0.059 120.330 120.500 -0.185 0.000 2.039 293 R HA 0.047 4.383 4.340 -0.007 0.000 0.218 293 R C 2.434 178.159 176.300 -0.958 0.000 1.220 293 R CA 0.691 56.414 56.100 -0.628 0.000 0.993 293 R CB -0.020 29.931 30.300 -0.582 0.000 0.881 293 R HN -0.096 nan 8.270 nan 0.000 0.450 294 S N 0.961 116.329 115.700 -0.553 0.000 2.369 294 S HA -0.250 4.216 4.470 -0.007 0.000 0.225 294 S C 2.015 176.502 174.600 -0.189 0.000 1.043 294 S CA 1.695 59.702 58.200 -0.321 0.000 1.074 294 S CB -0.493 62.639 63.200 -0.113 0.000 0.962 294 S HN 0.566 nan 8.310 nan 0.000 0.433 295 A N 1.207 123.941 122.820 -0.143 0.000 1.972 295 A HA 0.124 4.440 4.320 -0.007 0.000 0.219 295 A C 2.305 179.921 177.584 0.053 0.000 1.169 295 A CA 1.723 53.767 52.037 0.012 0.000 0.635 295 A CB -0.946 18.057 19.000 0.005 0.000 0.810 295 A HN 0.538 nan 8.150 nan 0.000 0.446 296 A N -1.222 121.581 122.820 -0.030 0.000 1.930 296 A HA -0.013 4.303 4.320 -0.007 0.000 0.217 296 A C 2.077 179.737 177.584 0.126 0.000 1.175 296 A CA 1.411 53.502 52.037 0.089 0.000 0.627 296 A CB -0.686 18.430 19.000 0.192 0.000 0.815 296 A HN 0.519 nan 8.150 nan 0.000 0.443 297 Y N -0.115 120.074 120.300 -0.186 0.000 2.145 297 Y HA -0.081 4.465 4.550 -0.006 0.000 0.286 297 Y C 3.011 178.906 175.900 -0.009 0.000 1.145 297 Y CA 0.276 58.172 58.100 -0.340 0.000 1.148 297 Y CB -1.351 36.656 38.460 -0.756 0.000 0.981 297 Y HN 0.338 nan 8.280 nan 0.000 0.507 298 A N 0.154 123.116 122.820 0.237 0.000 1.908 298 A HA -0.136 4.179 4.320 -0.007 0.000 0.218 298 A C 2.539 180.264 177.584 0.236 0.000 1.181 298 A CA 2.136 54.371 52.037 0.331 0.000 0.627 298 A CB -1.153 18.017 19.000 0.284 0.000 0.818 298 A HN 0.376 nan 8.150 nan 0.000 0.445 299 A N -0.228 122.671 122.820 0.133 0.000 1.933 299 A HA -0.123 4.192 4.320 -0.007 0.000 0.218 299 A C 2.160 179.771 177.584 0.045 0.000 1.175 299 A CA 2.094 54.161 52.037 0.050 0.000 0.628 299 A CB -0.402 18.640 19.000 0.070 0.000 0.814 299 A HN 0.512 nan 8.150 nan 0.000 0.444 300 R N -1.268 119.274 120.500 0.070 0.000 2.075 300 R HA -0.160 4.176 4.340 -0.007 0.000 0.232 300 R C 1.762 178.187 176.300 0.208 0.000 1.126 300 R CA 1.789 57.913 56.100 0.039 0.000 0.963 300 R CB -0.967 29.209 30.300 -0.206 0.000 0.858 300 R HN 0.609 nan 8.270 nan 0.000 0.435 301 W N 1.121 122.469 121.300 0.080 0.000 2.315 301 W HA -0.240 4.415 4.660 -0.008 0.000 0.323 301 W C 2.078 178.580 176.519 -0.029 0.000 1.233 301 W CA 2.709 60.120 57.345 0.110 0.000 1.267 301 W CB -1.042 28.515 29.460 0.162 0.000 1.160 301 W HN 0.091 nan 8.180 nan 0.000 0.474 302 V N 0.236 119.972 119.914 -0.295 0.000 2.490 302 V HA -0.114 4.002 4.120 -0.007 0.000 0.250 302 V C 2.094 178.038 176.094 -0.250 0.000 1.061 302 V CA 2.449 64.341 62.300 -0.680 0.000 1.064 302 V CB -1.704 29.525 31.823 -0.989 0.000 0.670 302 V HN 0.218 nan 8.190 nan 0.000 0.461 303 A N 0.578 123.323 122.820 -0.125 0.000 1.877 303 A HA -0.193 4.123 4.320 -0.007 0.000 0.216 303 A C 2.422 179.977 177.584 -0.048 0.000 1.186 303 A CA 2.217 54.203 52.037 -0.085 0.000 0.620 303 A CB -0.691 18.268 19.000 -0.068 0.000 0.822 303 A HN 0.623 nan 8.150 nan 0.000 0.443 304 K N -0.179 120.236 120.400 0.026 0.000 2.097 304 K HA -0.107 4.209 4.320 -0.007 0.000 0.206 304 K C 2.212 178.850 176.600 0.063 0.000 1.049 304 K CA 1.539 57.868 56.287 0.069 0.000 0.933 304 K CB -0.160 32.443 32.500 0.171 0.000 0.717 304 K HN 0.442 nan 8.250 nan 0.000 0.442 305 S N 1.070 116.803 115.700 0.057 0.000 2.368 305 S HA -0.131 4.335 4.470 -0.007 0.000 0.225 305 S C 1.761 176.389 174.600 0.046 0.000 1.030 305 S CA 1.003 59.243 58.200 0.067 0.000 0.999 305 S CB -0.229 63.031 63.200 0.099 0.000 0.844 305 S HN 0.139 nan 8.310 nan 0.000 0.459 306 L N 1.699 122.924 121.223 0.004 0.000 1.989 306 L HA -0.105 4.231 4.340 -0.007 0.000 0.211 306 L C 2.680 179.539 176.870 -0.018 0.000 1.071 306 L CA 1.631 56.454 54.840 -0.028 0.000 0.749 306 L CB -1.291 40.726 42.059 -0.070 0.000 0.890 306 L HN 0.390 nan 8.230 nan 0.000 0.431 307 V N -2.936 116.966 119.914 -0.021 0.000 2.427 307 V HA -0.215 3.901 4.120 -0.007 0.000 0.248 307 V C 2.577 178.683 176.094 0.020 0.000 1.051 307 V CA 1.633 63.925 62.300 -0.014 0.000 1.048 307 V CB -0.695 31.103 31.823 -0.041 0.000 0.666 307 V HN 0.265 nan 8.190 nan 0.000 0.456 308 K N 1.590 122.012 120.400 0.036 0.000 2.097 308 K HA 0.148 4.464 4.320 -0.007 0.000 0.206 308 K C 1.975 178.620 176.600 0.074 0.000 1.049 308 K CA 1.588 57.908 56.287 0.055 0.000 0.933 308 K CB -0.886 31.655 32.500 0.068 0.000 0.717 308 K HN 0.658 nan 8.250 nan 0.000 0.442 309 A N -0.722 122.155 122.820 0.095 0.000 2.276 309 A HA 0.290 4.606 4.320 -0.007 0.000 0.212 309 A C 1.333 179.040 177.584 0.205 0.000 1.230 309 A CA 0.750 52.893 52.037 0.177 0.000 0.844 309 A CB -0.792 18.355 19.000 0.245 0.000 0.860 309 A HN 0.411 nan 8.150 nan 0.000 0.486 310 G N -0.749 108.118 108.800 0.112 0.000 2.189 310 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.267 310 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.267 310 G C 0.816 175.759 174.900 0.072 0.000 0.975 310 G CA 0.655 45.813 45.100 0.097 0.000 0.644 310 G HN 0.542 nan 8.290 nan 0.000 0.537 311 L N -0.025 121.213 121.223 0.024 0.000 2.549 311 L HA 0.222 4.557 4.340 -0.007 0.000 0.229 311 L C 1.499 178.338 176.870 -0.051 0.000 1.158 311 L CA 0.870 55.667 54.840 -0.071 0.000 0.842 311 L CB -0.618 41.313 42.059 -0.213 0.000 0.952 311 L HN 0.899 nan 8.230 nan 0.000 0.452 312 C N -4.806 114.482 119.300 -0.021 0.000 3.068 312 C HA 0.233 4.689 4.460 -0.007 0.000 0.344 312 C C 0.763 175.749 174.990 -0.006 0.000 1.223 312 C CA -1.238 57.773 59.018 -0.013 0.000 1.153 312 C CB 1.448 29.172 27.740 -0.028 0.000 1.396 312 C HN 0.219 nan 8.230 nan 0.000 0.485 313 R N 0.062 120.565 120.500 0.006 0.000 2.290 313 R HA 0.321 4.657 4.340 -0.007 0.000 0.197 313 R C 0.570 176.849 176.300 -0.034 0.000 0.913 313 R CA 0.217 56.315 56.100 -0.003 0.000 1.040 313 R CB 0.407 30.716 30.300 0.016 0.000 0.992 313 R HN 0.713 nan 8.270 nan 0.000 0.500 314 R N 0.771 121.263 120.500 -0.014 0.000 2.572 314 R HA 0.217 4.553 4.340 -0.007 0.000 0.273 314 R C -1.857 174.481 176.300 0.063 0.000 1.168 314 R CA -0.354 55.716 56.100 -0.050 0.000 1.021 314 R CB 1.643 31.956 30.300 0.021 0.000 1.249 314 R HN -0.061 nan 8.270 nan 0.000 0.423 315 V N 2.248 122.105 119.914 -0.095 0.000 2.876 315 V HA 0.620 4.736 4.120 -0.007 0.000 0.312 315 V C -1.007 175.120 176.094 0.054 0.000 1.085 315 V CA -1.089 61.209 62.300 -0.003 0.000 0.945 315 V CB 2.250 34.032 31.823 -0.069 0.000 1.017 315 V HN 0.600 nan 8.190 nan 0.000 0.428 316 L N 4.130 125.468 121.223 0.192 0.000 2.462 316 L HA 0.547 4.882 4.340 -0.007 0.000 0.255 316 L C -0.576 176.447 176.870 0.256 0.000 1.076 316 L CA -0.326 54.708 54.840 0.323 0.000 0.920 316 L CB 1.266 43.588 42.059 0.438 0.000 1.214 316 L HN 0.772 nan 8.230 nan 0.000 0.472 317 V N 5.617 125.610 119.914 0.132 0.000 2.530 317 V HA 0.334 4.450 4.120 -0.007 0.000 0.282 317 V C -0.179 175.987 176.094 0.119 0.000 1.048 317 V CA -0.109 62.213 62.300 0.036 0.000 0.997 317 V CB 1.635 33.422 31.823 -0.060 0.000 0.987 317 V HN 0.921 nan 8.190 nan 0.000 0.477 318 Q N 4.935 124.766 119.800 0.052 0.000 2.357 318 Q HA 0.557 4.893 4.340 -0.007 0.000 0.266 318 Q C -1.548 174.371 176.000 -0.136 0.000 1.021 318 Q CA -0.465 55.347 55.803 0.014 0.000 0.784 318 Q CB 1.983 30.841 28.738 0.200 0.000 1.243 318 Q HN 0.758 nan 8.270 nan 0.000 0.465 319 V N 3.784 123.585 119.914 -0.188 0.000 2.384 319 V HA 0.560 4.676 4.120 -0.007 0.000 0.287 319 V C -1.025 174.899 176.094 -0.284 0.000 1.020 319 V CA -0.113 62.043 62.300 -0.240 0.000 0.850 319 V CB 1.822 33.523 31.823 -0.203 0.000 0.987 319 V HN 0.820 nan 8.190 nan 0.000 0.436 320 S N 6.247 121.753 115.700 -0.324 0.000 2.509 320 S HA 0.770 5.236 4.470 -0.007 0.000 0.297 320 S C -1.279 173.107 174.600 -0.356 0.000 1.118 320 S CA -0.261 57.798 58.200 -0.234 0.000 1.074 320 S CB 1.389 64.502 63.200 -0.144 0.000 1.038 320 S HN 0.703 nan 8.310 nan 0.000 0.498 321 Y N 0.287 120.555 120.300 -0.053 0.000 2.570 321 Y HA 0.674 5.220 4.550 -0.007 0.000 0.345 321 Y C 0.080 175.964 175.900 -0.027 0.000 1.014 321 Y CA -0.997 57.082 58.100 -0.034 0.000 1.063 321 Y CB 1.665 40.107 38.460 -0.031 0.000 1.272 321 Y HN 0.737 nan 8.280 nan 0.000 0.477 322 A N 2.523 125.437 122.820 0.157 0.000 2.318 322 A HA 0.529 4.845 4.320 -0.007 0.000 0.317 322 A C -0.803 176.826 177.584 0.075 0.000 1.159 322 A CA -0.811 51.275 52.037 0.081 0.000 0.799 322 A CB 0.534 19.561 19.000 0.046 0.000 1.194 322 A HN 0.866 nan 8.150 nan 0.000 0.479 323 I N 2.918 123.515 120.570 0.045 0.000 2.828 323 I HA 0.256 4.422 4.170 -0.007 0.000 0.292 323 I C 1.290 177.421 176.117 0.023 0.000 1.206 323 I CA 2.313 63.628 61.300 0.024 0.000 1.420 323 I CB 0.335 38.342 38.000 0.011 0.000 1.368 323 I HN 1.265 nan 8.210 nan 0.000 0.556 324 G N 4.947 113.759 108.800 0.020 0.000 2.399 324 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.216 324 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.216 324 G C 0.158 175.077 174.900 0.032 0.000 1.096 324 G CA -0.024 45.087 45.100 0.019 0.000 0.650 324 G HN 0.626 nan 8.290 nan 0.000 0.512 325 V N 2.129 122.071 119.914 0.046 0.000 2.614 325 V HA 0.573 4.689 4.120 -0.007 0.000 0.291 325 V C 1.634 177.783 176.094 0.091 0.000 1.049 325 V CA 0.835 63.171 62.300 0.060 0.000 1.038 325 V CB 1.144 33.001 31.823 0.057 0.000 0.980 325 V HN 0.978 nan 8.190 nan 0.000 0.481 326 A N 3.444 126.315 122.820 0.085 0.000 1.861 326 A HA 0.076 4.392 4.320 -0.007 0.000 0.212 326 A C 1.204 178.884 177.584 0.159 0.000 1.199 326 A CA 0.405 52.507 52.037 0.108 0.000 0.613 326 A CB -0.276 18.771 19.000 0.079 0.000 0.846 326 A HN 0.805 nan 8.150 nan 0.000 0.446 327 E N 1.718 121.980 120.200 0.105 0.000 2.376 327 E HA 0.195 4.541 4.350 -0.007 0.000 0.266 327 E C -2.323 174.300 176.600 0.038 0.000 1.009 327 E CA -2.144 54.302 56.400 0.077 0.000 0.902 327 E CB 0.343 30.066 29.700 0.038 0.000 0.972 327 E HN 0.276 nan 8.360 nan 0.000 0.439 328 P HA -0.127 nan 4.420 nan 0.000 0.261 328 P C -0.407 176.761 177.300 -0.219 0.000 1.173 328 P CA 0.090 62.976 63.100 -0.356 0.000 0.760 328 P CB 0.516 31.932 31.700 -0.472 0.000 0.783 329 L N 3.394 124.487 121.223 -0.216 0.000 2.480 329 L HA 0.256 4.592 4.340 -0.007 0.000 0.243 329 L C 0.076 176.864 176.870 -0.137 0.000 1.315 329 L CA 0.408 55.176 54.840 -0.120 0.000 1.231 329 L CB -1.215 40.808 42.059 -0.060 0.000 1.444 329 L HN 0.645 nan 8.230 nan 0.000 0.409 330 S N 3.057 118.671 115.700 -0.144 0.000 2.791 330 S HA -0.138 4.328 4.470 -0.007 0.000 0.855 330 S C -0.666 173.831 174.600 -0.172 0.000 0.833 330 S CA 0.158 58.279 58.200 -0.131 0.000 1.520 330 S CB -0.970 62.175 63.200 -0.092 0.000 1.092 330 S HN 0.803 nan 8.310 nan 0.000 0.298 331 I N 4.257 124.724 120.570 -0.170 0.000 2.441 331 I HA 0.785 4.951 4.170 -0.007 0.000 0.295 331 I C -0.335 175.658 176.117 -0.207 0.000 0.994 331 I CA -0.389 60.797 61.300 -0.191 0.000 1.144 331 I CB 1.992 39.882 38.000 -0.184 0.000 1.314 331 I HN 0.629 nan 8.210 nan 0.000 0.445 332 S N 7.865 123.413 115.700 -0.253 0.000 2.500 332 S HA 0.616 5.082 4.470 -0.007 0.000 0.301 332 S C -0.587 173.671 174.600 -0.570 0.000 1.092 332 S CA -0.615 57.313 58.200 -0.452 0.000 1.030 332 S CB 1.568 64.452 63.200 -0.526 0.000 1.031 332 S HN 0.401 nan 8.310 nan 0.000 0.483 333 I N 3.091 123.282 120.570 -0.632 0.000 2.354 333 I HA 0.412 4.578 4.170 -0.007 0.000 0.292 333 I C -1.143 174.597 176.117 -0.628 0.000 0.989 333 I CA -0.649 60.371 61.300 -0.466 0.000 1.188 333 I CB 0.581 38.412 38.000 -0.282 0.000 1.342 333 I HN 0.516 nan 8.210 nan 0.000 0.457 334 F N 4.032 123.909 119.950 -0.121 0.000 2.443 334 F HA 0.339 4.862 4.527 -0.007 0.000 0.369 334 F C 0.783 176.359 175.800 -0.372 0.000 1.090 334 F CA -0.548 57.310 58.000 -0.237 0.000 1.129 334 F CB 1.203 40.056 39.000 -0.244 0.000 1.367 334 F HN 0.291 nan 8.300 nan 0.000 0.465 335 T N 1.339 115.813 114.554 -0.134 0.000 2.899 335 T HA 0.175 4.521 4.350 -0.007 0.000 0.284 335 T C -0.119 174.434 174.700 -0.245 0.000 1.004 335 T CA -0.098 61.931 62.100 -0.118 0.000 1.043 335 T CB 0.745 69.590 68.868 -0.038 0.000 1.013 335 T HN 0.293 nan 8.240 nan 0.000 0.518 336 Y N 0.583 120.924 120.300 0.068 0.000 2.833 336 Y HA 0.445 4.991 4.550 -0.007 0.000 0.339 336 Y C 1.516 177.437 175.900 0.035 0.000 1.032 336 Y CA -0.594 57.541 58.100 0.059 0.000 1.450 336 Y CB -0.146 38.350 38.460 0.060 0.000 1.296 336 Y HN 1.031 nan 8.280 nan 0.000 0.535 337 G N 0.269 109.131 108.800 0.102 0.000 2.147 337 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.244 337 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.244 337 G C 0.947 175.889 174.900 0.069 0.000 1.005 337 G CA 0.848 45.990 45.100 0.070 0.000 0.713 337 G HN 0.560 nan 8.290 nan 0.000 0.515 338 T N -2.300 112.302 114.554 0.079 0.000 3.069 338 T HA 0.526 4.872 4.350 -0.007 0.000 0.252 338 T C 1.175 175.894 174.700 0.032 0.000 1.053 338 T CA 1.097 63.234 62.100 0.062 0.000 0.964 338 T CB 0.263 69.180 68.868 0.082 0.000 1.005 338 T HN 1.489 nan 8.240 nan 0.000 0.532 339 S N 0.067 115.778 115.700 0.018 0.000 2.549 339 S HA 0.543 5.009 4.470 -0.007 0.000 0.297 339 S C 0.497 175.094 174.600 -0.004 0.000 1.115 339 S CA -0.994 57.203 58.200 -0.005 0.000 1.059 339 S CB 2.248 65.429 63.200 -0.031 0.000 1.046 339 S HN 0.253 nan 8.310 nan 0.000 0.506 340 K N 1.015 121.412 120.400 -0.005 0.000 2.284 340 K HA 0.163 4.479 4.320 -0.007 0.000 0.198 340 K C 1.829 178.422 176.600 -0.012 0.000 1.048 340 K CA 0.135 56.422 56.287 0.001 0.000 0.987 340 K CB -0.032 32.476 32.500 0.014 0.000 0.800 340 K HN 0.544 nan 8.250 nan 0.000 0.486 341 K N 0.494 120.875 120.400 -0.033 0.000 2.057 341 K HA -0.059 4.257 4.320 -0.007 0.000 0.207 341 K C -0.093 176.478 176.600 -0.049 0.000 1.049 341 K CA 0.992 57.249 56.287 -0.050 0.000 0.931 341 K CB 0.087 32.526 32.500 -0.102 0.000 0.714 341 K HN 0.029 nan 8.250 nan 0.000 0.440 342 T N 1.116 115.640 114.554 -0.051 0.000 0.660 342 T HA -0.108 4.238 4.350 -0.007 0.000 0.762 342 T C -1.359 173.301 174.700 -0.066 0.000 0.990 342 T CA -0.285 61.787 62.100 -0.046 0.000 4.021 342 T CB -0.410 68.439 68.868 -0.032 0.000 2.273 342 T HN 0.311 nan 8.240 nan 0.000 0.396 343 E N 2.876 123.031 120.200 -0.074 0.000 2.820 343 E HA 0.265 4.611 4.350 -0.007 0.000 0.251 343 E C 0.949 177.494 176.600 -0.091 0.000 0.944 343 E CA 0.900 57.238 56.400 -0.103 0.000 0.955 343 E CB 0.149 29.775 29.700 -0.123 0.000 0.904 343 E HN 0.601 nan 8.360 nan 0.000 0.513 344 R N 2.077 122.516 120.500 -0.102 0.000 3.544 344 R HA -0.139 4.197 4.340 -0.007 0.000 0.333 344 R C -0.237 176.021 176.300 -0.069 0.000 1.125 344 R CA 1.210 57.260 56.100 -0.084 0.000 0.840 344 R CB -1.852 28.406 30.300 -0.070 0.000 1.503 344 R HN 0.789 nan 8.270 nan 0.000 0.478 345 E N -1.517 118.635 120.200 -0.080 0.000 2.583 345 E HA 0.218 4.564 4.350 -0.007 0.000 0.204 345 E C 1.040 177.576 176.600 -0.107 0.000 0.860 345 E CA 0.275 56.628 56.400 -0.077 0.000 1.473 345 E CB 0.200 29.859 29.700 -0.068 0.000 1.469 345 E HN 0.225 nan 8.360 nan 0.000 0.788 346 L N 1.223 122.372 121.223 -0.123 0.000 2.240 346 L HA -0.033 4.303 4.340 -0.007 0.000 0.211 346 L C 2.363 179.157 176.870 -0.127 0.000 1.106 346 L CA 0.335 55.086 54.840 -0.149 0.000 0.793 346 L CB 0.008 41.978 42.059 -0.150 0.000 0.927 346 L HN 0.141 nan 8.230 nan 0.000 0.446 347 L N 0.184 121.336 121.223 -0.118 0.000 2.093 347 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 347 L C 2.347 179.172 176.870 -0.076 0.000 1.085 347 L CA 1.708 56.483 54.840 -0.108 0.000 0.755 347 L CB -0.348 41.640 42.059 -0.118 0.000 0.904 347 L HN 0.120 nan 8.230 nan 0.000 0.435 348 E N -1.049 119.108 120.200 -0.072 0.000 2.208 348 E HA -0.117 4.229 4.350 -0.007 0.000 0.193 348 E C 2.079 178.648 176.600 -0.051 0.000 0.988 348 E CA 1.102 57.470 56.400 -0.053 0.000 0.828 348 E CB -0.163 29.509 29.700 -0.047 0.000 0.763 348 E HN 0.341 nan 8.360 nan 0.000 0.478 349 V N -0.384 119.483 119.914 -0.078 0.000 2.427 349 V HA -0.212 3.904 4.120 -0.007 0.000 0.248 349 V C 2.243 178.316 176.094 -0.035 0.000 1.051 349 V CA 1.502 63.746 62.300 -0.093 0.000 1.048 349 V CB -0.301 31.407 31.823 -0.192 0.000 0.666 349 V HN 0.174 nan 8.190 nan 0.000 0.456 350 V N 0.474 120.391 119.914 0.005 0.000 2.453 350 V HA -0.201 3.915 4.120 -0.007 0.000 0.247 350 V C 1.948 178.121 176.094 0.131 0.000 1.048 350 V CA 2.182 64.569 62.300 0.145 0.000 1.049 350 V CB -0.981 30.866 31.823 0.040 0.000 0.672 350 V HN 0.604 nan 8.190 nan 0.000 0.457 351 N N -0.305 118.414 118.700 0.032 0.000 2.459 351 N HA -0.068 4.668 4.740 -0.007 0.000 0.181 351 N C 1.601 177.116 175.510 0.007 0.000 1.046 351 N CA 0.606 53.668 53.050 0.020 0.000 0.904 351 N CB 0.016 38.496 38.487 -0.010 0.000 0.964 351 N HN 0.461 nan 8.380 nan 0.000 0.444 352 K N -0.386 120.005 120.400 -0.016 0.000 2.354 352 K HA 0.172 4.488 4.320 -0.007 0.000 0.194 352 K C 0.357 176.903 176.600 -0.090 0.000 1.038 352 K CA 0.307 56.571 56.287 -0.038 0.000 1.052 352 K CB 0.502 32.983 32.500 -0.032 0.000 0.861 352 K HN 0.167 nan 8.250 nan 0.000 0.535 353 N N -0.347 118.261 118.700 -0.154 0.000 2.332 353 N HA 0.111 4.846 4.740 -0.007 0.000 0.190 353 N C -0.420 174.695 175.510 -0.659 0.000 1.117 353 N CA 0.351 53.150 53.050 -0.419 0.000 0.883 353 N CB 0.556 38.703 38.487 -0.568 0.000 1.089 353 N HN -0.072 nan 8.380 nan 0.000 0.480 354 F N 0.278 120.173 119.950 -0.093 0.000 2.563 354 F HA 0.369 4.892 4.527 -0.007 0.000 0.316 354 F C -0.247 175.554 175.800 0.001 0.000 1.076 354 F CA -1.294 56.662 58.000 -0.073 0.000 0.921 354 F CB 1.872 40.797 39.000 -0.124 0.000 1.209 354 F HN -0.286 nan 8.300 nan 0.000 0.462 355 D N 2.848 123.413 120.400 0.275 0.000 2.412 355 D HA 0.274 4.910 4.640 -0.007 0.000 0.276 355 D C 0.053 176.498 176.300 0.241 0.000 1.196 355 D CA -0.094 54.025 54.000 0.198 0.000 0.905 355 D CB 0.400 41.294 40.800 0.155 0.000 1.081 355 D HN 0.505 nan 8.370 nan 0.000 0.502 356 L N 2.013 123.365 121.223 0.215 0.000 2.762 356 L HA 0.133 4.469 4.340 -0.007 0.000 0.250 356 L C 1.131 178.170 176.870 0.282 0.000 1.160 356 L CA 0.260 55.242 54.840 0.236 0.000 0.951 356 L CB -0.474 41.673 42.059 0.147 0.000 1.148 356 L HN 0.034 nan 8.230 nan 0.000 0.424 357 R N 0.419 121.056 120.500 0.228 0.000 2.543 357 R HA 0.080 4.416 4.340 -0.007 0.000 0.277 357 R C -1.317 175.091 176.300 0.179 0.000 1.074 357 R CA -1.559 54.674 56.100 0.221 0.000 1.076 357 R CB 0.289 30.679 30.300 0.150 0.000 0.993 357 R HN -0.137 nan 8.270 nan 0.000 0.459 358 P HA -0.259 nan 4.420 nan 0.000 0.216 358 P C 1.239 178.584 177.300 0.076 0.000 1.167 358 P CA 1.836 64.951 63.100 0.026 0.000 0.914 358 P CB 0.051 31.717 31.700 -0.056 0.000 0.793 359 G N -0.842 108.007 108.800 0.081 0.000 2.440 359 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.218 359 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.218 359 G C 1.575 176.533 174.900 0.096 0.000 1.154 359 G CA 1.019 46.173 45.100 0.090 0.000 0.767 359 G HN 0.188 nan 8.290 nan 0.000 0.552 360 V N 1.096 121.078 119.914 0.113 0.000 2.427 360 V HA -0.109 4.007 4.120 -0.007 0.000 0.248 360 V C 2.746 178.931 176.094 0.153 0.000 1.051 360 V CA 1.223 63.601 62.300 0.130 0.000 1.048 360 V CB -0.377 31.538 31.823 0.153 0.000 0.666 360 V HN 0.392 nan 8.190 nan 0.000 0.456 361 I N 0.906 121.576 120.570 0.166 0.000 2.127 361 I HA -0.235 3.930 4.170 -0.007 0.000 0.241 361 I C 2.610 178.792 176.117 0.109 0.000 1.075 361 I CA 2.079 63.482 61.300 0.173 0.000 1.334 361 I CB -0.594 37.505 38.000 0.166 0.000 1.040 361 I HN 0.383 nan 8.210 nan 0.000 0.405 362 V N -0.318 119.654 119.914 0.097 0.000 2.490 362 V HA -0.254 3.862 4.120 -0.007 0.000 0.250 362 V C 2.559 178.654 176.094 0.000 0.000 1.061 362 V CA 1.830 64.163 62.300 0.055 0.000 1.064 362 V CB -0.833 31.023 31.823 0.056 0.000 0.670 362 V HN 0.411 nan 8.190 nan 0.000 0.461 363 R N 0.130 120.645 120.500 0.025 0.000 2.062 363 R HA -0.123 4.213 4.340 -0.007 0.000 0.229 363 R C 2.084 178.396 176.300 0.021 0.000 1.128 363 R CA 2.047 58.155 56.100 0.014 0.000 0.960 363 R CB -0.490 29.833 30.300 0.038 0.000 0.855 363 R HN 0.566 nan 8.270 nan 0.000 0.432 364 D N 0.719 121.151 120.400 0.054 0.000 2.144 364 D HA -0.106 4.530 4.640 -0.007 0.000 0.200 364 D C 1.713 177.969 176.300 -0.074 0.000 0.978 364 D CA 1.019 55.050 54.000 0.052 0.000 0.833 364 D CB -0.005 40.906 40.800 0.185 0.000 0.961 364 D HN 0.268 nan 8.370 nan 0.000 0.470 365 L N -0.007 121.155 121.223 -0.101 0.000 2.592 365 L HA 0.060 4.396 4.340 -0.007 0.000 0.227 365 L C 0.037 176.891 176.870 -0.027 0.000 1.127 365 L CA -0.092 54.671 54.840 -0.128 0.000 0.884 365 L CB -0.012 42.019 42.059 -0.047 0.000 1.065 365 L HN -0.086 nan 8.230 nan 0.000 0.457 366 D N 0.774 121.155 120.400 -0.032 0.000 2.705 366 D HA -0.198 4.438 4.640 -0.007 0.000 0.240 366 D C 0.699 176.981 176.300 -0.031 0.000 1.137 366 D CA 0.525 54.497 54.000 -0.045 0.000 0.677 366 D CB -0.951 39.815 40.800 -0.057 0.000 1.049 366 D HN 0.239 nan 8.370 nan 0.000 0.427 367 L N -0.331 120.884 121.223 -0.012 0.000 2.650 367 L HA 0.017 4.353 4.340 -0.007 0.000 0.235 367 L C 2.084 178.916 176.870 -0.062 0.000 1.149 367 L CA 0.423 55.304 54.840 0.069 0.000 0.887 367 L CB -0.059 42.126 42.059 0.210 0.000 1.021 367 L HN 0.028 nan 8.230 nan 0.000 0.441 368 K N -0.039 120.219 120.400 -0.236 0.000 2.374 368 K HA 0.063 4.379 4.320 -0.007 0.000 0.196 368 K C 0.496 177.067 176.600 -0.048 0.000 1.023 368 K CA -0.095 56.028 56.287 -0.274 0.000 1.103 368 K CB 0.459 32.746 32.500 -0.355 0.000 0.848 368 K HN 0.002 nan 8.250 nan 0.000 0.528 369 K N 2.281 122.640 120.400 -0.069 0.000 2.218 369 K HA 0.092 4.408 4.320 -0.007 0.000 0.276 369 K C -2.406 174.130 176.600 -0.106 0.000 1.022 369 K CA -2.133 54.110 56.287 -0.073 0.000 0.946 369 K CB 0.788 33.230 32.500 -0.096 0.000 1.000 369 K HN -0.185 nan 8.250 nan 0.000 0.468 370 P HA 0.033 nan 4.420 nan 0.000 0.237 370 P C -0.146 177.107 177.300 -0.078 0.000 1.788 370 P CA 0.107 63.199 63.100 -0.014 0.000 1.061 370 P CB -0.187 31.535 31.700 0.036 0.000 1.967 371 I N -2.566 117.865 120.570 -0.232 0.000 4.154 371 I HA 0.095 4.261 4.170 -0.007 0.000 0.334 371 I C 0.752 176.813 176.117 -0.094 0.000 1.371 371 I CA -0.396 60.826 61.300 -0.129 0.000 1.110 371 I CB -0.905 37.039 38.000 -0.093 0.000 1.085 371 I HN -0.134 nan 8.210 nan 0.000 0.398 372 Y N 2.258 122.614 120.300 0.093 0.000 2.256 372 Y HA -0.181 4.366 4.550 -0.006 0.000 0.288 372 Y C 2.935 178.843 175.900 0.015 0.000 1.155 372 Y CA 2.076 60.210 58.100 0.057 0.000 1.203 372 Y CB -0.699 37.814 38.460 0.088 0.000 0.980 372 Y HN 0.367 nan 8.280 nan 0.000 0.530 373 Q N 1.285 121.172 119.800 0.145 0.000 2.079 373 Q HA -0.215 4.121 4.340 -0.007 0.000 0.200 373 Q C 1.982 178.011 176.000 0.049 0.000 0.974 373 Q CA 2.005 57.850 55.803 0.071 0.000 0.840 373 Q CB -0.102 28.644 28.738 0.013 0.000 0.898 373 Q HN 0.629 nan 8.270 nan 0.000 0.430 374 K N -1.199 119.247 120.400 0.077 0.000 2.442 374 K HA -0.033 4.283 4.320 -0.007 0.000 0.198 374 K C 1.580 178.288 176.600 0.180 0.000 1.042 374 K CA 1.424 57.795 56.287 0.141 0.000 0.958 374 K CB -0.037 32.562 32.500 0.165 0.000 0.766 374 K HN -0.037 nan 8.250 nan 0.000 0.474 375 T N 0.292 114.845 114.554 -0.002 0.000 3.054 375 T HA 0.190 4.536 4.350 -0.007 0.000 0.259 375 T C 1.569 175.961 174.700 -0.513 0.000 1.092 375 T CA 0.574 62.438 62.100 -0.393 0.000 1.121 375 T CB -0.037 68.488 68.868 -0.572 0.000 0.912 375 T HN 0.421 nan 8.240 nan 0.000 0.489 376 A N -0.345 122.379 122.820 -0.159 0.000 2.239 376 A HA 0.309 4.625 4.320 -0.007 0.000 0.209 376 A C 0.992 178.562 177.584 -0.023 0.000 1.171 376 A CA -0.013 52.010 52.037 -0.023 0.000 0.768 376 A CB -0.657 18.370 19.000 0.045 0.000 0.790 376 A HN 0.539 nan 8.150 nan 0.000 0.478 377 C N -3.439 115.812 119.300 -0.081 0.000 3.171 377 C HA 0.516 4.972 4.460 -0.007 0.000 0.336 377 C C -0.701 174.187 174.990 -0.170 0.000 1.198 377 C CA -0.437 58.457 59.018 -0.206 0.000 1.319 377 C CB -0.005 27.505 27.740 -0.384 0.000 1.682 377 C HN 0.865 nan 8.230 nan 0.000 0.497 378 Y N 1.921 122.184 120.300 -0.062 0.000 4.729 378 Y HA -0.060 4.486 4.550 -0.006 0.000 0.239 378 Y C 0.802 176.228 175.900 -0.791 0.000 1.043 378 Y CA 2.216 60.154 58.100 -0.270 0.000 2.045 378 Y CB -1.722 36.673 38.460 -0.109 0.000 1.599 378 Y HN 2.253 nan 8.280 nan 0.000 0.655 379 G N -1.203 107.369 108.800 -0.380 0.000 2.895 379 G HA2 -0.101 3.855 3.960 -0.007 0.000 0.686 379 G HA3 -0.101 3.855 3.960 -0.007 0.000 0.686 379 G C -0.021 174.874 174.900 -0.009 0.000 1.108 379 G CA -0.145 44.830 45.100 -0.207 0.000 0.761 379 G HN 0.402 nan 8.290 nan 0.000 0.611 380 H N 0.451 119.391 119.070 -0.217 0.000 2.482 380 H HA 0.312 4.863 4.556 -0.007 0.000 0.286 380 H C 1.014 176.225 175.328 -0.195 0.000 1.017 380 H CA 1.374 57.190 56.048 -0.387 0.000 1.322 380 H CB 0.124 29.446 29.762 -0.733 0.000 1.426 380 H HN 0.420 nan 8.280 nan 0.000 0.546 381 F N -0.915 119.246 119.950 0.352 0.000 2.480 381 F HA 0.550 5.073 4.527 -0.007 0.000 0.329 381 F C 1.324 177.320 175.800 0.327 0.000 1.091 381 F CA -0.326 57.890 58.000 0.359 0.000 0.972 381 F CB 1.917 41.063 39.000 0.243 0.000 1.150 381 F HN 0.204 nan 8.300 nan 0.000 0.467 382 G N 1.859 110.959 108.800 0.500 0.000 2.799 382 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.200 382 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.200 382 G C 0.246 175.270 174.900 0.207 0.000 1.206 382 G CA -0.895 44.403 45.100 0.331 0.000 0.827 382 G HN 0.522 nan 8.290 nan 0.000 0.511 383 R N 2.011 122.623 120.500 0.186 0.000 2.421 383 R HA 0.390 4.726 4.340 -0.007 0.000 0.305 383 R C 1.905 178.119 176.300 -0.143 0.000 1.039 383 R CA 0.510 56.597 56.100 -0.021 0.000 1.003 383 R CB 0.874 31.087 30.300 -0.146 0.000 0.959 383 R HN 0.544 nan 8.270 nan 0.000 0.427 384 S N 2.180 117.786 115.700 -0.156 0.000 2.469 384 S HA -0.189 4.277 4.470 -0.007 0.000 0.238 384 S C 1.359 175.772 174.600 -0.312 0.000 0.998 384 S CA 1.181 59.278 58.200 -0.172 0.000 0.957 384 S CB -0.169 62.969 63.200 -0.104 0.000 0.764 384 S HN 0.799 nan 8.310 nan 0.000 0.514 385 E N 0.026 119.926 120.200 -0.501 0.000 2.472 385 E HA -0.003 4.343 4.350 -0.007 0.000 0.200 385 E C -0.608 175.570 176.600 -0.702 0.000 1.046 385 E CA 0.080 56.129 56.400 -0.586 0.000 0.871 385 E CB -0.328 28.988 29.700 -0.641 0.000 0.806 385 E HN 0.558 nan 8.360 nan 0.000 0.533 386 F N 0.753 120.366 119.950 -0.562 0.000 2.404 386 F HA 0.322 4.845 4.527 -0.006 0.000 0.339 386 F C -1.511 173.681 175.800 -1.013 0.000 1.105 386 F CA -3.252 54.119 58.000 -1.049 0.000 1.087 386 F CB 1.193 39.155 39.000 -1.731 0.000 1.143 386 F HN -0.244 nan 8.300 nan 0.000 0.491 387 P HA -0.219 nan 4.420 nan 0.000 0.216 387 P C 1.279 178.335 177.300 -0.406 0.000 1.157 387 P CA 2.232 65.085 63.100 -0.411 0.000 0.880 387 P CB -0.154 31.403 31.700 -0.238 0.000 0.791 388 W N -0.261 120.881 121.300 -0.263 0.000 2.611 388 W HA 0.021 4.678 4.660 -0.005 0.000 0.251 388 W C 1.123 177.682 176.519 0.065 0.000 1.265 388 W CA 0.503 57.684 57.345 -0.273 0.000 1.295 388 W CB -1.252 28.143 29.460 -0.108 0.000 1.129 388 W HN -0.075 nan 8.180 nan 0.000 0.630 389 E N 0.870 120.980 120.200 -0.150 0.000 2.479 389 E HA 0.070 4.416 4.350 -0.007 0.000 0.193 389 E C -0.007 176.656 176.600 0.104 0.000 1.049 389 E CA 0.140 56.572 56.400 0.054 0.000 0.870 389 E CB 0.344 30.020 29.700 -0.039 0.000 0.944 389 E HN 0.138 nan 8.360 nan 0.000 0.492 390 V N 3.912 123.893 119.914 0.113 0.000 2.348 390 V HA 0.177 4.293 4.120 -0.007 0.000 0.270 390 V C -2.271 174.062 176.094 0.398 0.000 1.037 390 V CA -1.839 60.562 62.300 0.168 0.000 0.872 390 V CB 0.828 32.706 31.823 0.091 0.000 1.002 390 V HN -0.066 nan 8.190 nan 0.000 0.464 391 P HA 0.114 nan 4.420 nan 0.000 0.265 391 P C -0.252 177.197 177.300 0.249 0.000 1.193 391 P CA -0.076 63.185 63.100 0.268 0.000 0.765 391 P CB 0.598 32.392 31.700 0.155 0.000 0.823 392 K N 2.614 123.105 120.400 0.151 0.000 2.126 392 K HA 0.105 4.421 4.320 -0.007 0.000 0.257 392 K C 1.066 177.658 176.600 -0.013 0.000 1.007 392 K CA -0.356 55.952 56.287 0.035 0.000 0.928 392 K CB 0.572 32.877 32.500 -0.325 0.000 1.013 392 K HN 0.131 nan 8.250 nan 0.000 0.473 393 K N 1.699 122.079 120.400 -0.034 0.000 2.001 393 K HA -0.054 4.262 4.320 -0.007 0.000 0.214 393 K C -0.194 176.404 176.600 -0.003 0.000 1.050 393 K CA 1.220 57.497 56.287 -0.018 0.000 0.934 393 K CB -0.488 31.994 32.500 -0.030 0.000 0.718 393 K HN 0.542 nan 8.250 nan 0.000 0.443 394 L N 0.360 121.541 121.223 -0.069 0.000 2.706 394 L HA -0.158 4.178 4.340 -0.007 0.000 0.666 394 L C 0.134 177.115 176.870 0.184 0.000 1.021 394 L CA -0.525 54.323 54.840 0.013 0.000 1.360 394 L CB -1.319 40.803 42.059 0.106 0.000 1.957 394 L HN -0.012 nan 8.230 nan 0.000 0.920 395 V N 2.409 122.377 119.914 0.090 0.000 3.510 395 V HA -0.007 4.109 4.120 -0.007 0.000 0.270 395 V C 1.023 177.277 176.094 0.267 0.000 1.201 395 V CA 0.980 63.337 62.300 0.095 0.000 1.166 395 V CB -0.942 30.888 31.823 0.011 0.000 0.825 395 V HN 0.619 nan 8.190 nan 0.000 0.484 396 F N 0.000 119.912 119.950 -0.064 0.000 2.286 396 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 396 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 396 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574