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 2gjw_1_B DATA FIRST_RESID 4 DATA SEQUENCE IGGDFAVVKA KKSLERRGFG VKRGDKIYLH PLEVVYLQIK GIESFGELED DATA SEQUENCE VLSWAESRME DFSTYYFVYE DLRDRGNKVK IQGEFLLTKK PYLPISERKT DATA SEQUENCE IRMEEIAEKA RNFDELRLAV VDEESEITYF RVYEPDMMGE QKEELPEIAG DATA SEQUENCE VLSDEYVITK QTEIFSRYFY GSEKGDLVTL SLIESLYLLD LGKLNLLNAD DATA SEQUENCE REELVKRARE VERNFDRRYE VYRNLKERGF VVKTGFKFGS EFRVYRKVES DATA SEQUENCE VDDLPHSEYL VDIADSREIR LIDLARAVRL AQNVRKRMVF AYGKNYLCFE DATA SEQUENCE RVKV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.941 176.117 -0.293 0.000 1.063 4 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 4 I CB 0.000 37.931 38.000 -0.114 0.000 1.214 5 G N -0.366 108.241 108.800 -0.322 0.000 2.714 5 G HA2 0.573 4.528 3.960 -0.008 0.000 0.197 5 G HA3 0.573 4.528 3.960 -0.008 0.000 0.197 5 G C 0.471 175.188 174.900 -0.304 0.000 1.449 5 G CA 0.405 45.188 45.100 -0.528 0.000 1.065 5 G HN 1.097 nan 8.290 nan 0.000 0.575 6 G N -0.609 108.139 108.800 -0.086 0.000 2.952 6 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.226 6 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.226 6 G C 0.538 175.599 174.900 0.269 0.000 1.462 6 G CA 1.247 46.406 45.100 0.098 0.000 1.157 6 G HN 0.932 nan 8.290 nan 0.000 0.544 7 D N -1.293 119.236 120.400 0.215 0.000 2.331 7 D HA 0.371 5.006 4.640 -0.008 0.000 0.300 7 D C 0.375 176.575 176.300 -0.167 0.000 1.090 7 D CA 0.243 54.249 54.000 0.011 0.000 0.905 7 D CB 0.500 41.237 40.800 -0.105 0.000 1.600 7 D HN 0.251 nan 8.370 nan 0.000 0.511 8 F N 0.763 120.881 119.950 0.280 0.000 2.575 8 F HA 0.727 5.249 4.527 -0.008 0.000 0.330 8 F C 0.323 176.250 175.800 0.211 0.000 1.056 8 F CA -1.376 56.803 58.000 0.297 0.000 0.964 8 F CB 1.814 40.994 39.000 0.300 0.000 1.258 8 F HN -0.192 nan 8.300 nan 0.000 0.484 9 A N 1.447 124.459 122.820 0.320 0.000 2.276 9 A HA 0.595 4.910 4.320 -0.008 0.000 0.300 9 A C -0.923 176.695 177.584 0.058 0.000 1.235 9 A CA -0.482 51.553 52.037 -0.002 0.000 0.867 9 A CB 0.033 18.903 19.000 -0.216 0.000 1.137 9 A HN 0.492 nan 8.150 nan 0.000 0.527 10 V N 4.093 123.976 119.914 -0.051 0.000 2.385 10 V HA 0.419 4.534 4.120 -0.008 0.000 0.269 10 V C 0.222 176.228 176.094 -0.147 0.000 1.043 10 V CA -0.209 61.947 62.300 -0.239 0.000 0.906 10 V CB 0.848 32.483 31.823 -0.314 0.000 0.995 10 V HN 0.698 nan 8.190 nan 0.000 0.467 11 V N 5.271 125.101 119.914 -0.140 0.000 3.074 11 V HA 0.564 4.679 4.120 -0.008 0.000 0.314 11 V C -0.287 175.754 176.094 -0.088 0.000 1.117 11 V CA -1.092 61.161 62.300 -0.078 0.000 1.014 11 V CB 2.749 34.571 31.823 -0.002 0.000 1.057 11 V HN 0.892 nan 8.190 nan 0.000 0.438 12 K N 2.701 123.062 120.400 -0.065 0.000 2.234 12 K HA 0.668 4.983 4.320 -0.008 0.000 0.282 12 K C 0.044 176.638 176.600 -0.010 0.000 1.039 12 K CA 0.155 56.418 56.287 -0.040 0.000 0.928 12 K CB 1.325 33.802 32.500 -0.038 0.000 1.039 12 K HN 0.910 nan 8.250 nan 0.000 0.470 13 A N 3.771 126.597 122.820 0.010 0.000 2.583 13 A HA -0.065 4.250 4.320 -0.008 0.000 0.249 13 A C -0.371 177.230 177.584 0.029 0.000 1.035 13 A CA 0.758 52.815 52.037 0.033 0.000 0.777 13 A CB -0.115 18.910 19.000 0.041 0.000 0.942 13 A HN 0.670 nan 8.150 nan 0.000 0.516 14 K N 1.734 122.161 120.400 0.045 0.000 2.328 14 K HA 0.376 4.692 4.320 -0.008 0.000 0.246 14 K C 0.599 177.236 176.600 0.063 0.000 0.955 14 K CA -1.009 55.304 56.287 0.044 0.000 0.817 14 K CB 1.766 34.290 32.500 0.040 0.000 1.208 14 K HN 0.538 nan 8.250 nan 0.000 0.432 15 K N 0.396 120.829 120.400 0.054 0.000 2.062 15 K HA -0.109 4.207 4.320 -0.008 0.000 0.205 15 K C 1.907 178.557 176.600 0.083 0.000 1.051 15 K CA 1.251 57.574 56.287 0.059 0.000 0.941 15 K CB -0.228 32.298 32.500 0.044 0.000 0.719 15 K HN 0.643 nan 8.250 nan 0.000 0.440 16 S N 1.129 116.880 115.700 0.086 0.000 2.434 16 S HA -0.165 4.300 4.470 -0.008 0.000 0.243 16 S C 1.836 176.559 174.600 0.205 0.000 1.045 16 S CA 1.169 59.440 58.200 0.119 0.000 1.019 16 S CB -0.085 63.167 63.200 0.086 0.000 0.811 16 S HN 0.246 nan 8.310 nan 0.000 0.485 17 L N -0.408 120.936 121.223 0.201 0.000 2.286 17 L HA 0.210 4.545 4.340 -0.008 0.000 0.203 17 L C 2.611 179.630 176.870 0.249 0.000 1.068 17 L CA 0.673 55.703 54.840 0.316 0.000 0.811 17 L CB -0.517 41.694 42.059 0.253 0.000 0.989 17 L HN 0.254 nan 8.230 nan 0.000 0.467 18 E N 0.579 120.868 120.200 0.148 0.000 2.051 18 E HA -0.187 4.159 4.350 -0.008 0.000 0.192 18 E C 2.213 178.848 176.600 0.058 0.000 0.991 18 E CA 1.055 57.512 56.400 0.095 0.000 0.799 18 E CB -0.008 29.735 29.700 0.071 0.000 0.748 18 E HN 0.290 nan 8.360 nan 0.000 0.449 19 R N 0.368 120.905 120.500 0.062 0.000 2.200 19 R HA -0.053 4.283 4.340 -0.008 0.000 0.234 19 R C 1.765 178.059 176.300 -0.010 0.000 1.127 19 R CA 0.787 56.906 56.100 0.032 0.000 0.989 19 R CB -0.013 30.315 30.300 0.046 0.000 0.869 19 R HN 0.098 nan 8.270 nan 0.000 0.459 20 R N -0.908 119.572 120.500 -0.032 0.000 2.334 20 R HA 0.126 4.461 4.340 -0.008 0.000 0.212 20 R C 1.155 177.191 176.300 -0.439 0.000 0.897 20 R CA 0.719 56.673 56.100 -0.244 0.000 1.056 20 R CB 0.900 31.035 30.300 -0.275 0.000 1.046 20 R HN 0.392 nan 8.270 nan 0.000 0.513 21 G N 1.395 110.074 108.800 -0.202 0.000 2.179 21 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.260 21 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.260 21 G C 0.156 175.029 174.900 -0.046 0.000 0.977 21 G CA -0.186 44.834 45.100 -0.133 0.000 0.641 21 G HN 0.292 nan 8.290 nan 0.000 0.533 22 F N 1.733 121.769 119.950 0.142 0.000 2.602 22 F HA 0.363 4.885 4.527 -0.007 0.000 0.385 22 F C 1.662 177.552 175.800 0.150 0.000 1.063 22 F CA 1.266 59.376 58.000 0.184 0.000 1.233 22 F CB 0.356 39.484 39.000 0.212 0.000 1.067 22 F HN 0.837 nan 8.300 nan 0.000 0.564 23 G N 2.043 111.055 108.800 0.353 0.000 2.915 23 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.337 23 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.337 23 G C -1.235 173.750 174.900 0.142 0.000 1.477 23 G CA -0.924 44.308 45.100 0.220 0.000 0.916 23 G HN 0.661 nan 8.290 nan 0.000 0.550 24 V N 0.954 120.917 119.914 0.082 0.000 2.483 24 V HA 0.551 4.666 4.120 -0.008 0.000 0.295 24 V C 0.694 176.857 176.094 0.114 0.000 1.035 24 V CA -0.406 61.927 62.300 0.055 0.000 0.896 24 V CB 1.723 33.523 31.823 -0.040 0.000 0.986 24 V HN 0.895 nan 8.190 nan 0.000 0.447 25 K N 4.375 124.832 120.400 0.096 0.000 2.234 25 K HA 0.563 4.878 4.320 -0.008 0.000 0.282 25 K C -0.394 176.268 176.600 0.104 0.000 1.039 25 K CA -0.308 56.047 56.287 0.115 0.000 0.928 25 K CB 0.521 33.071 32.500 0.083 0.000 1.039 25 K HN 0.582 nan 8.250 nan 0.000 0.470 26 R N 3.112 123.710 120.500 0.163 0.000 2.713 26 R HA 0.245 4.580 4.340 -0.008 0.000 0.282 26 R C -0.069 176.321 176.300 0.150 0.000 1.472 26 R CA 0.112 56.285 56.100 0.122 0.000 1.060 26 R CB 1.481 31.805 30.300 0.039 0.000 1.237 26 R HN 1.012 nan 8.270 nan 0.000 0.484 27 G N 2.451 111.305 108.800 0.090 0.000 2.559 27 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.282 27 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.282 27 G C 0.259 175.202 174.900 0.073 0.000 1.177 27 G CA 0.493 45.639 45.100 0.077 0.000 0.960 27 G HN 0.674 nan 8.290 nan 0.000 0.540 28 D N 1.174 121.617 120.400 0.072 0.000 2.431 28 D HA 0.223 4.858 4.640 -0.008 0.000 0.213 28 D C 0.600 176.927 176.300 0.045 0.000 1.130 28 D CA 0.351 54.381 54.000 0.050 0.000 0.834 28 D CB 0.443 41.264 40.800 0.034 0.000 0.985 28 D HN 0.574 nan 8.370 nan 0.000 0.504 29 K N 0.523 120.965 120.400 0.070 0.000 2.259 29 K HA 0.563 4.878 4.320 -0.008 0.000 0.252 29 K C -0.578 176.059 176.600 0.061 0.000 0.936 29 K CA -0.761 55.533 56.287 0.012 0.000 0.810 29 K CB 2.879 35.336 32.500 -0.073 0.000 1.143 29 K HN -0.082 nan 8.250 nan 0.000 0.427 30 I N 2.709 123.277 120.570 -0.002 0.000 2.359 30 I HA 0.220 4.385 4.170 -0.008 0.000 0.294 30 I C -0.927 175.177 176.117 -0.022 0.000 0.987 30 I CA -0.774 60.572 61.300 0.077 0.000 1.225 30 I CB 0.708 38.769 38.000 0.103 0.000 1.366 30 I HN 0.432 nan 8.210 nan 0.000 0.466 31 Y N 6.682 126.985 120.300 0.005 0.000 2.367 31 Y HA 0.458 5.003 4.550 -0.008 0.000 0.342 31 Y C -0.181 175.682 175.900 -0.061 0.000 0.979 31 Y CA -0.401 57.674 58.100 -0.042 0.000 1.161 31 Y CB 0.867 39.210 38.460 -0.195 0.000 1.155 31 Y HN 0.306 nan 8.280 nan 0.000 0.503 32 L N 4.137 125.473 121.223 0.188 0.000 2.295 32 L HA 0.327 4.663 4.340 -0.008 0.000 0.285 32 L C 0.220 177.331 176.870 0.401 0.000 1.035 32 L CA -0.772 54.209 54.840 0.236 0.000 0.806 32 L CB 0.876 43.052 42.059 0.195 0.000 1.214 32 L HN 0.594 nan 8.230 nan 0.000 0.426 33 H N 4.730 123.974 119.070 0.291 0.000 2.652 33 H HA 0.102 4.654 4.556 -0.008 0.000 0.349 33 H C -1.811 173.646 175.328 0.214 0.000 1.099 33 H CA -1.395 54.869 56.048 0.360 0.000 1.417 33 H CB 1.975 31.872 29.762 0.225 0.000 1.457 33 H HN 0.350 nan 8.280 nan 0.000 0.568 34 P HA -0.182 nan 4.420 nan 0.000 0.217 34 P C 1.683 179.084 177.300 0.168 0.000 1.148 34 P CA 1.190 64.272 63.100 -0.028 0.000 0.834 34 P CB 0.227 31.588 31.700 -0.566 0.000 0.783 35 L N -0.882 120.530 121.223 0.314 0.000 2.056 35 L HA -0.153 4.182 4.340 -0.008 0.000 0.207 35 L C 2.419 179.187 176.870 -0.170 0.000 1.078 35 L CA 1.536 56.420 54.840 0.074 0.000 0.749 35 L CB -0.860 41.065 42.059 -0.224 0.000 0.901 35 L HN -0.003 nan 8.230 nan 0.000 0.433 36 E N -0.346 119.771 120.200 -0.139 0.000 2.077 36 E HA -0.181 4.164 4.350 -0.008 0.000 0.193 36 E C 2.249 178.901 176.600 0.087 0.000 0.989 36 E CA 1.305 57.752 56.400 0.079 0.000 0.800 36 E CB -0.073 29.786 29.700 0.264 0.000 0.746 36 E HN 0.223 nan 8.360 nan 0.000 0.452 37 V N 0.885 120.790 119.914 -0.015 0.000 2.233 37 V HA -0.269 3.846 4.120 -0.008 0.000 0.247 37 V C 2.345 178.323 176.094 -0.193 0.000 1.050 37 V CA 1.632 63.727 62.300 -0.341 0.000 1.010 37 V CB -0.568 31.016 31.823 -0.398 0.000 0.637 37 V HN 0.147 nan 8.190 nan 0.000 0.444 38 V N -0.942 118.956 119.914 -0.026 0.000 2.469 38 V HA -0.292 3.823 4.120 -0.008 0.000 0.251 38 V C 2.187 178.296 176.094 0.025 0.000 1.064 38 V CA 2.341 64.620 62.300 -0.036 0.000 1.066 38 V CB -0.882 30.920 31.823 -0.036 0.000 0.667 38 V HN 0.650 nan 8.190 nan 0.000 0.461 39 Y N 0.777 121.154 120.300 0.128 0.000 2.089 39 Y HA -0.224 4.321 4.550 -0.007 0.000 0.282 39 Y C 2.216 178.211 175.900 0.158 0.000 1.139 39 Y CA 1.732 60.030 58.100 0.330 0.000 1.123 39 Y CB -0.493 38.284 38.460 0.529 0.000 0.980 39 Y HN 0.150 nan 8.280 nan 0.000 0.493 40 L N 0.041 121.217 121.223 -0.079 0.000 2.079 40 L HA -0.259 4.076 4.340 -0.008 0.000 0.210 40 L C 2.591 179.430 176.870 -0.052 0.000 1.081 40 L CA 1.862 56.600 54.840 -0.170 0.000 0.752 40 L CB -0.734 41.287 42.059 -0.063 0.000 0.896 40 L HN 0.287 nan 8.230 nan 0.000 0.433 41 Q N 0.722 120.551 119.800 0.047 0.000 2.020 41 Q HA -0.187 4.148 4.340 -0.008 0.000 0.202 41 Q C 2.125 178.121 176.000 -0.007 0.000 0.982 41 Q CA 1.867 57.711 55.803 0.069 0.000 0.838 41 Q CB -0.254 28.540 28.738 0.094 0.000 0.899 41 Q HN 0.455 nan 8.270 nan 0.000 0.423 42 I N 0.211 120.762 120.570 -0.032 0.000 2.179 42 I HA -0.235 3.930 4.170 -0.008 0.000 0.242 42 I C 1.807 177.907 176.117 -0.027 0.000 1.088 42 I CA 1.081 62.371 61.300 -0.015 0.000 1.357 42 I CB -0.176 37.829 38.000 0.008 0.000 1.051 42 I HN 0.123 nan 8.210 nan 0.000 0.409 43 K N 1.018 121.351 120.400 -0.111 0.000 2.555 43 K HA 0.063 4.378 4.320 -0.008 0.000 0.193 43 K C 1.040 177.587 176.600 -0.090 0.000 1.032 43 K CA 0.737 56.946 56.287 -0.129 0.000 1.004 43 K CB -0.566 31.748 32.500 -0.311 0.000 0.804 43 K HN 0.444 nan 8.250 nan 0.000 0.496 44 G N 2.389 111.146 108.800 -0.071 0.000 2.371 44 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.299 44 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.299 44 G C 0.679 175.545 174.900 -0.057 0.000 1.014 44 G CA 0.358 45.430 45.100 -0.046 0.000 1.097 44 G HN 0.371 nan 8.290 nan 0.000 0.512 45 I N -1.269 119.250 120.570 -0.084 0.000 2.703 45 I HA 0.156 4.322 4.170 -0.008 0.000 0.259 45 I C 1.265 177.337 176.117 -0.075 0.000 1.151 45 I CA 0.816 62.070 61.300 -0.076 0.000 1.470 45 I CB -0.052 37.884 38.000 -0.106 0.000 1.112 45 I HN 0.263 nan 8.210 nan 0.000 0.437 46 E N -0.213 119.947 120.200 -0.066 0.000 2.442 46 E HA 0.527 4.872 4.350 -0.008 0.000 0.261 46 E C -1.080 175.453 176.600 -0.113 0.000 0.935 46 E CA -0.490 55.829 56.400 -0.135 0.000 0.856 46 E CB 2.005 31.585 29.700 -0.199 0.000 1.571 46 E HN -0.151 nan 8.360 nan 0.000 0.431 47 S N -0.595 114.901 115.700 -0.340 0.000 2.535 47 S HA 0.564 5.030 4.470 -0.008 0.000 0.272 47 S C -1.586 172.744 174.600 -0.450 0.000 1.149 47 S CA -0.453 57.639 58.200 -0.180 0.000 0.888 47 S CB 0.339 63.471 63.200 -0.114 0.000 1.110 47 S HN 0.417 nan 8.310 nan 0.000 0.463 48 F N 2.277 122.163 119.950 -0.108 0.000 2.838 48 F HA 0.601 5.123 4.527 -0.008 0.000 0.329 48 F C 1.147 176.859 175.800 -0.146 0.000 1.116 48 F CA 0.399 58.312 58.000 -0.146 0.000 1.155 48 F CB 1.183 40.066 39.000 -0.194 0.000 1.106 48 F HN 0.940 nan 8.300 nan 0.000 0.538 49 G N 0.060 108.885 108.800 0.041 0.000 2.320 49 G HA2 0.092 4.047 3.960 -0.008 0.000 0.274 49 G HA3 0.092 4.047 3.960 -0.008 0.000 0.274 49 G C -1.554 173.350 174.900 0.006 0.000 1.324 49 G CA -1.162 43.937 45.100 -0.001 0.000 0.957 49 G HN -0.136 nan 8.290 nan 0.000 0.481 50 E N 0.271 120.469 120.200 -0.004 0.000 2.366 50 E HA 0.363 4.708 4.350 -0.008 0.000 0.266 50 E C 1.580 178.184 176.600 0.006 0.000 1.015 50 E CA -0.351 56.048 56.400 -0.001 0.000 0.906 50 E CB 1.244 30.940 29.700 -0.006 0.000 0.979 50 E HN 0.797 nan 8.360 nan 0.000 0.443 51 L N 4.909 126.138 121.223 0.009 0.000 2.034 51 L HA -0.259 4.076 4.340 -0.008 0.000 0.217 51 L C 1.783 178.655 176.870 0.002 0.000 1.077 51 L CA 2.280 57.126 54.840 0.009 0.000 0.769 51 L CB -0.630 41.435 42.059 0.009 0.000 0.890 51 L HN 0.832 nan 8.230 nan 0.000 0.435 52 E N -1.046 119.156 120.200 0.003 0.000 2.160 52 E HA -0.243 4.102 4.350 -0.008 0.000 0.195 52 E C 1.762 178.360 176.600 -0.004 0.000 0.991 52 E CA 1.435 57.835 56.400 0.000 0.000 0.810 52 E CB -0.073 29.629 29.700 0.003 0.000 0.742 52 E HN 0.668 nan 8.360 nan 0.000 0.466 53 D N -0.225 120.175 120.400 -0.001 0.000 2.123 53 D HA -0.119 4.516 4.640 -0.008 0.000 0.200 53 D C 2.111 178.425 176.300 0.023 0.000 0.976 53 D CA 0.905 54.908 54.000 0.004 0.000 0.831 53 D CB 0.156 40.952 40.800 -0.007 0.000 0.974 53 D HN 0.092 nan 8.370 nan 0.000 0.469 54 V N 2.085 122.008 119.914 0.015 0.000 2.219 54 V HA -0.297 3.818 4.120 -0.008 0.000 0.248 54 V C 2.763 178.880 176.094 0.038 0.000 1.053 54 V CA 1.525 63.847 62.300 0.038 0.000 1.009 54 V CB -0.908 30.916 31.823 0.002 0.000 0.636 54 V HN 0.163 nan 8.190 nan 0.000 0.445 55 L N 0.493 121.678 121.223 -0.064 0.000 1.971 55 L HA -0.234 4.101 4.340 -0.008 0.000 0.215 55 L C 2.677 179.381 176.870 -0.276 0.000 1.072 55 L CA 2.210 56.923 54.840 -0.212 0.000 0.758 55 L CB -1.196 40.807 42.059 -0.094 0.000 0.889 55 L HN 0.340 nan 8.230 nan 0.000 0.433 56 S N -0.802 114.823 115.700 -0.124 0.000 2.372 56 S HA -0.287 4.179 4.470 -0.008 0.000 0.227 56 S C 1.496 176.017 174.600 -0.131 0.000 1.044 56 S CA 1.929 60.062 58.200 -0.110 0.000 1.050 56 S CB -0.806 62.371 63.200 -0.037 0.000 0.901 56 S HN 0.597 nan 8.310 nan 0.000 0.447 57 W N 2.724 123.890 121.300 -0.224 0.000 2.332 57 W HA -0.178 4.477 4.660 -0.008 0.000 0.321 57 W C 2.547 178.878 176.519 -0.313 0.000 1.219 57 W CA 1.554 58.763 57.345 -0.225 0.000 1.277 57 W CB -0.949 28.397 29.460 -0.190 0.000 1.161 57 W HN 0.242 nan 8.180 nan 0.000 0.476 58 A N 0.257 122.687 122.820 -0.651 0.000 1.917 58 A HA -0.329 3.986 4.320 -0.008 0.000 0.219 58 A C 2.041 179.010 177.584 -1.025 0.000 1.182 58 A CA 2.248 53.596 52.037 -1.148 0.000 0.633 58 A CB -1.322 17.076 19.000 -1.004 0.000 0.819 58 A HN 0.605 nan 8.150 nan 0.000 0.448 59 E N 0.235 119.900 120.200 -0.892 0.000 2.118 59 E HA -0.191 4.154 4.350 -0.008 0.000 0.195 59 E C 2.121 178.499 176.600 -0.370 0.000 0.992 59 E CA 1.592 57.661 56.400 -0.552 0.000 0.804 59 E CB -0.135 29.350 29.700 -0.358 0.000 0.741 59 E HN 0.765 nan 8.360 nan 0.000 0.458 60 S N -0.057 115.408 115.700 -0.391 0.000 2.447 60 S HA -0.044 4.421 4.470 -0.008 0.000 0.233 60 S C 1.799 176.182 174.600 -0.363 0.000 1.006 60 S CA 0.243 58.262 58.200 -0.303 0.000 0.957 60 S CB -0.074 62.981 63.200 -0.242 0.000 0.773 60 S HN 0.181 nan 8.310 nan 0.000 0.507 61 R N 1.204 121.372 120.500 -0.554 0.000 2.066 61 R HA 0.317 4.652 4.340 -0.008 0.000 0.224 61 R C 1.325 177.385 176.300 -0.401 0.000 1.122 61 R CA 0.904 56.662 56.100 -0.570 0.000 0.974 61 R CB -0.574 29.168 30.300 -0.930 0.000 0.871 61 R HN 0.661 nan 8.270 nan 0.000 0.435 62 M N -0.240 119.153 119.600 -0.344 0.000 2.724 62 M HA 0.501 4.977 4.480 -0.008 0.000 0.310 62 M C -0.835 175.384 176.300 -0.135 0.000 1.217 62 M CA -0.704 54.468 55.300 -0.213 0.000 0.894 62 M CB 2.400 34.907 32.600 -0.155 0.000 1.719 62 M HN -0.255 nan 8.290 nan 0.000 0.479 63 E N 0.399 120.528 120.200 -0.117 0.000 2.283 63 E HA 0.177 4.522 4.350 -0.008 0.000 0.267 63 E C -0.871 175.731 176.600 0.003 0.000 1.045 63 E CA -0.258 56.111 56.400 -0.051 0.000 0.884 63 E CB 0.668 30.338 29.700 -0.050 0.000 1.106 63 E HN 0.784 nan 8.360 nan 0.000 0.408 64 D N 1.258 121.716 120.400 0.096 0.000 2.772 64 D HA -0.235 4.400 4.640 -0.008 0.000 0.233 64 D C 0.402 176.859 176.300 0.262 0.000 1.143 64 D CA 0.456 54.575 54.000 0.199 0.000 0.700 64 D CB -1.204 39.783 40.800 0.312 0.000 1.076 64 D HN 0.449 nan 8.370 nan 0.000 0.430 65 F N 1.253 121.242 119.950 0.066 0.000 2.120 65 F HA -0.263 4.259 4.527 -0.008 0.000 0.300 65 F C 2.224 178.109 175.800 0.141 0.000 1.095 65 F CA 2.208 60.244 58.000 0.060 0.000 1.249 65 F CB -0.184 38.792 39.000 -0.040 0.000 0.995 65 F HN 0.033 nan 8.300 nan 0.000 0.480 66 S N -0.192 115.504 115.700 -0.008 0.000 2.343 66 S HA -0.198 4.267 4.470 -0.008 0.000 0.219 66 S C 1.957 176.613 174.600 0.092 0.000 1.033 66 S CA 1.851 60.033 58.200 -0.030 0.000 1.014 66 S CB -0.839 62.483 63.200 0.203 0.000 0.915 66 S HN 0.513 nan 8.310 nan 0.000 0.435 67 T N 1.088 115.733 114.554 0.153 0.000 2.592 67 T HA -0.191 4.154 4.350 -0.008 0.000 0.267 67 T C 1.555 176.294 174.700 0.064 0.000 1.060 67 T CA 1.927 64.099 62.100 0.120 0.000 1.167 67 T CB -0.597 68.325 68.868 0.090 0.000 0.863 67 T HN 0.417 nan 8.240 nan 0.000 0.431 68 Y N -0.545 119.735 120.300 -0.033 0.000 2.457 68 Y HA 0.065 4.610 4.550 -0.008 0.000 0.292 68 Y C 2.161 178.004 175.900 -0.095 0.000 1.125 68 Y CA 0.167 58.247 58.100 -0.032 0.000 1.254 68 Y CB -0.383 38.081 38.460 0.006 0.000 1.012 68 Y HN 0.296 nan 8.280 nan 0.000 0.555 69 Y N -0.523 119.621 120.300 -0.260 0.000 2.133 69 Y HA -0.259 4.286 4.550 -0.008 0.000 0.287 69 Y C 1.831 177.594 175.900 -0.228 0.000 1.134 69 Y CA 1.395 59.239 58.100 -0.426 0.000 1.133 69 Y CB -1.004 36.836 38.460 -1.034 0.000 0.987 69 Y HN 0.061 nan 8.280 nan 0.000 0.502 70 F N -0.755 118.986 119.950 -0.348 0.000 2.161 70 F HA -0.238 4.284 4.527 -0.008 0.000 0.300 70 F C 2.325 177.941 175.800 -0.306 0.000 1.089 70 F CA 1.475 59.263 58.000 -0.352 0.000 1.282 70 F CB -0.682 38.228 39.000 -0.151 0.000 1.010 70 F HN -0.078 nan 8.300 nan 0.000 0.485 71 V N -0.954 118.921 119.914 -0.066 0.000 2.307 71 V HA -0.317 3.798 4.120 -0.008 0.000 0.245 71 V C 1.985 177.996 176.094 -0.138 0.000 1.045 71 V CA 1.803 64.053 62.300 -0.084 0.000 1.024 71 V CB -1.033 30.742 31.823 -0.080 0.000 0.651 71 V HN 0.340 nan 8.190 nan 0.000 0.449 72 Y N 1.254 121.408 120.300 -0.243 0.000 2.053 72 Y HA -0.335 4.210 4.550 -0.008 0.000 0.277 72 Y C 2.780 178.445 175.900 -0.392 0.000 1.159 72 Y CA 2.534 60.476 58.100 -0.262 0.000 1.125 72 Y CB -0.262 38.099 38.460 -0.165 0.000 0.969 72 Y HN 0.350 nan 8.280 nan 0.000 0.492 73 E N -0.285 119.683 120.200 -0.386 0.000 2.085 73 E HA -0.314 4.031 4.350 -0.008 0.000 0.194 73 E C 1.833 178.297 176.600 -0.226 0.000 0.994 73 E CA 1.805 57.990 56.400 -0.359 0.000 0.801 73 E CB -0.387 29.009 29.700 -0.507 0.000 0.743 73 E HN 0.665 nan 8.360 nan 0.000 0.453 74 D N -0.321 119.972 120.400 -0.178 0.000 2.117 74 D HA -0.139 4.497 4.640 -0.008 0.000 0.197 74 D C 2.109 178.308 176.300 -0.169 0.000 0.987 74 D CA 1.066 55.008 54.000 -0.096 0.000 0.829 74 D CB 0.022 40.809 40.800 -0.021 0.000 0.961 74 D HN 0.193 nan 8.370 nan 0.000 0.460 75 L N -0.161 120.883 121.223 -0.298 0.000 2.109 75 L HA -0.059 4.276 4.340 -0.008 0.000 0.207 75 L C 2.675 179.312 176.870 -0.388 0.000 1.086 75 L CA 0.560 55.166 54.840 -0.390 0.000 0.760 75 L CB -0.269 41.478 42.059 -0.520 0.000 0.910 75 L HN 0.046 nan 8.230 nan 0.000 0.437 76 R N 0.302 120.494 120.500 -0.513 0.000 2.070 76 R HA -0.145 4.190 4.340 -0.008 0.000 0.232 76 R C 1.733 177.943 176.300 -0.150 0.000 1.138 76 R CA 1.525 57.354 56.100 -0.451 0.000 0.936 76 R CB -0.762 29.016 30.300 -0.870 0.000 0.839 76 R HN 0.339 nan 8.270 nan 0.000 0.429 77 D N 0.416 120.784 120.400 -0.054 0.000 2.357 77 D HA -0.145 4.490 4.640 -0.008 0.000 0.216 77 D C 1.391 177.690 176.300 -0.001 0.000 0.973 77 D CA 0.907 54.937 54.000 0.049 0.000 0.912 77 D CB -0.162 40.690 40.800 0.087 0.000 0.900 77 D HN 0.179 nan 8.370 nan 0.000 0.501 78 R N -0.574 119.888 120.500 -0.063 0.000 2.320 78 R HA 0.216 4.552 4.340 -0.008 0.000 0.211 78 R C 1.114 177.375 176.300 -0.066 0.000 0.931 78 R CA 0.415 56.476 56.100 -0.064 0.000 1.071 78 R CB 0.360 30.599 30.300 -0.101 0.000 1.025 78 R HN 0.095 nan 8.270 nan 0.000 0.495 79 G N 0.836 109.600 108.800 -0.058 0.000 2.137 79 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.237 79 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.237 79 G C -0.489 174.357 174.900 -0.089 0.000 1.002 79 G CA -0.449 44.621 45.100 -0.050 0.000 0.702 79 G HN 0.312 nan 8.290 nan 0.000 0.515 80 N N 0.466 119.080 118.700 -0.143 0.000 2.399 80 N HA 0.319 5.054 4.740 -0.008 0.000 0.295 80 N C -0.026 175.349 175.510 -0.226 0.000 1.048 80 N CA -0.464 52.483 53.050 -0.172 0.000 0.886 80 N CB 1.074 39.438 38.487 -0.204 0.000 1.185 80 N HN 0.266 nan 8.380 nan 0.000 0.487 81 K N 1.189 121.472 120.400 -0.195 0.000 2.339 81 K HA 0.269 4.584 4.320 -0.008 0.000 0.286 81 K C -0.411 176.070 176.600 -0.199 0.000 1.050 81 K CA -0.322 55.828 56.287 -0.228 0.000 0.956 81 K CB 0.958 33.353 32.500 -0.176 0.000 0.990 81 K HN 0.203 nan 8.250 nan 0.000 0.475 82 V N 3.587 123.358 119.914 -0.239 0.000 2.483 82 V HA 0.242 4.357 4.120 -0.008 0.000 0.295 82 V C -0.171 175.930 176.094 0.012 0.000 1.035 82 V CA -0.907 61.299 62.300 -0.157 0.000 0.896 82 V CB 1.424 33.035 31.823 -0.355 0.000 0.986 82 V HN 0.615 nan 8.190 nan 0.000 0.447 83 K N 3.779 124.207 120.400 0.047 0.000 2.123 83 K HA 0.650 4.966 4.320 -0.008 0.000 0.259 83 K C -0.709 175.963 176.600 0.119 0.000 0.960 83 K CA -0.354 55.986 56.287 0.088 0.000 0.872 83 K CB 1.458 34.002 32.500 0.072 0.000 1.079 83 K HN 0.537 nan 8.250 nan 0.000 0.440 84 I N 2.561 123.193 120.570 0.102 0.000 2.330 84 I HA 0.273 4.438 4.170 -0.008 0.000 0.289 84 I C -0.510 175.674 176.117 0.111 0.000 1.001 84 I CA -0.519 60.823 61.300 0.069 0.000 1.193 84 I CB 1.353 39.280 38.000 -0.122 0.000 1.345 84 I HN 0.384 nan 8.210 nan 0.000 0.461 85 Q N 5.036 124.935 119.800 0.164 0.000 2.414 85 Q HA 0.407 4.742 4.340 -0.008 0.000 0.256 85 Q C 0.378 176.527 176.000 0.248 0.000 0.974 85 Q CA -0.044 55.881 55.803 0.203 0.000 0.723 85 Q CB 2.138 31.014 28.738 0.230 0.000 1.281 85 Q HN 0.970 nan 8.270 nan 0.000 0.470 86 G N 3.387 112.301 108.800 0.191 0.000 2.611 86 G HA2 -0.421 3.534 3.960 -0.008 0.000 0.301 86 G HA3 -0.421 3.534 3.960 -0.008 0.000 0.301 86 G C 0.524 175.462 174.900 0.062 0.000 1.233 86 G CA 0.726 45.918 45.100 0.154 0.000 0.993 86 G HN 0.806 nan 8.290 nan 0.000 0.553 87 E N 0.131 120.298 120.200 -0.054 0.000 2.482 87 E HA 0.228 4.573 4.350 -0.008 0.000 0.196 87 E C 0.466 176.944 176.600 -0.202 0.000 1.047 87 E CA 0.283 56.569 56.400 -0.189 0.000 0.869 87 E CB -0.041 29.455 29.700 -0.340 0.000 0.836 87 E HN 0.371 nan 8.360 nan 0.000 0.520 88 F N 1.208 121.186 119.950 0.046 0.000 2.403 88 F HA 0.440 4.964 4.527 -0.005 0.000 0.326 88 F C 0.285 176.151 175.800 0.110 0.000 1.081 88 F CA -1.026 56.977 58.000 0.005 0.000 1.041 88 F CB 0.974 39.817 39.000 -0.262 0.000 1.234 88 F HN -0.174 nan 8.300 nan 0.000 0.503 89 L N 3.175 124.595 121.223 0.328 0.000 2.346 89 L HA 0.636 4.972 4.340 -0.008 0.000 0.276 89 L C -1.089 175.942 176.870 0.268 0.000 1.006 89 L CA -0.774 54.218 54.840 0.253 0.000 0.817 89 L CB 1.835 44.012 42.059 0.196 0.000 1.272 89 L HN 0.425 nan 8.230 nan 0.000 0.421 90 L N 1.999 123.334 121.223 0.187 0.000 2.406 90 L HA 0.537 4.872 4.340 -0.008 0.000 0.272 90 L C 0.400 177.332 176.870 0.103 0.000 0.980 90 L CA -0.477 54.469 54.840 0.176 0.000 0.831 90 L CB 1.848 43.987 42.059 0.134 0.000 1.253 90 L HN 0.717 nan 8.230 nan 0.000 0.406 91 T N -1.290 113.345 114.554 0.135 0.000 3.210 91 T HA 0.262 4.608 4.350 -0.008 0.000 0.290 91 T C 1.114 175.846 174.700 0.052 0.000 1.229 91 T CA -0.285 61.845 62.100 0.050 0.000 0.920 91 T CB 0.499 69.391 68.868 0.039 0.000 2.279 91 T HN 0.462 nan 8.240 nan 0.000 0.552 92 K N 0.760 121.178 120.400 0.029 0.000 2.209 92 K HA 0.047 4.362 4.320 -0.008 0.000 0.204 92 K C 0.547 177.149 176.600 0.004 0.000 1.048 92 K CA 0.983 57.275 56.287 0.008 0.000 0.940 92 K CB 0.015 32.508 32.500 -0.011 0.000 0.729 92 K HN 0.262 nan 8.250 nan 0.000 0.451 93 K N 0.599 121.013 120.400 0.022 0.000 2.208 93 K HA 0.350 4.665 4.320 -0.008 0.000 0.247 93 K C -2.760 173.789 176.600 -0.085 0.000 0.953 93 K CA -2.438 53.796 56.287 -0.087 0.000 0.837 93 K CB 1.395 33.759 32.500 -0.227 0.000 1.131 93 K HN -0.216 nan 8.250 nan 0.000 0.431 94 P HA 0.357 nan 4.420 nan 0.000 0.294 94 P C -1.327 175.853 177.300 -0.200 0.000 1.294 94 P CA -0.440 62.619 63.100 -0.069 0.000 0.827 94 P CB 0.460 32.117 31.700 -0.070 0.000 0.992 95 Y N 1.699 122.074 120.300 0.125 0.000 2.409 95 Y HA 0.493 5.039 4.550 -0.007 0.000 0.343 95 Y C -0.091 175.908 175.900 0.164 0.000 0.973 95 Y CA -1.001 57.182 58.100 0.137 0.000 1.064 95 Y CB 2.157 40.674 38.460 0.096 0.000 1.207 95 Y HN 0.161 nan 8.280 nan 0.000 0.452 96 L N 6.575 127.932 121.223 0.224 0.000 2.301 96 L HA 0.650 4.986 4.340 -0.008 0.000 0.278 96 L C -2.939 173.860 176.870 -0.118 0.000 1.022 96 L CA -2.417 52.416 54.840 -0.012 0.000 0.854 96 L CB 0.845 42.874 42.059 -0.050 0.000 1.226 96 L HN 0.277 nan 8.230 nan 0.000 0.429 97 P HA 0.359 nan 4.420 nan 0.000 0.268 97 P C -0.868 176.203 177.300 -0.381 0.000 1.204 97 P CA 0.208 63.029 63.100 -0.464 0.000 0.768 97 P CB 0.877 31.968 31.700 -1.015 0.000 0.842 98 I N 0.946 121.399 120.570 -0.195 0.000 2.908 98 I HA 0.383 4.548 4.170 -0.008 0.000 0.300 98 I C -0.958 175.117 176.117 -0.069 0.000 1.385 98 I CA -0.628 60.607 61.300 -0.108 0.000 1.004 98 I CB 1.984 39.942 38.000 -0.070 0.000 1.309 98 I HN 0.344 nan 8.210 nan 0.000 0.449 99 S N 3.247 118.921 115.700 -0.044 0.000 2.638 99 S HA 0.341 4.806 4.470 -0.008 0.000 0.298 99 S C 0.848 175.425 174.600 -0.038 0.000 1.111 99 S CA 0.099 58.279 58.200 -0.034 0.000 1.027 99 S CB 1.632 64.825 63.200 -0.011 0.000 1.064 99 S HN 0.833 nan 8.310 nan 0.000 0.525 100 E N 1.625 121.802 120.200 -0.039 0.000 2.171 100 E HA -0.214 4.132 4.350 -0.008 0.000 0.197 100 E C 1.476 178.047 176.600 -0.048 0.000 0.997 100 E CA 0.842 57.217 56.400 -0.041 0.000 0.810 100 E CB -0.148 29.530 29.700 -0.037 0.000 0.738 100 E HN 0.514 nan 8.360 nan 0.000 0.467 101 R N 1.186 121.663 120.500 -0.039 0.000 2.153 101 R HA 0.116 4.451 4.340 -0.008 0.000 0.218 101 R C 0.792 177.065 176.300 -0.044 0.000 1.072 101 R CA 0.478 56.556 56.100 -0.037 0.000 0.990 101 R CB -0.250 30.035 30.300 -0.024 0.000 0.889 101 R HN 0.173 nan 8.270 nan 0.000 0.452 102 K N 1.387 121.759 120.400 -0.046 0.000 2.230 102 K HA 0.035 4.350 4.320 -0.008 0.000 0.253 102 K C 0.654 177.210 176.600 -0.074 0.000 1.008 102 K CA 0.372 56.629 56.287 -0.050 0.000 0.910 102 K CB 0.553 33.027 32.500 -0.044 0.000 0.994 102 K HN 0.130 nan 8.250 nan 0.000 0.495 103 T N -1.846 112.664 114.554 -0.074 0.000 2.950 103 T HA 0.743 5.088 4.350 -0.008 0.000 0.288 103 T C 0.193 174.830 174.700 -0.104 0.000 1.035 103 T CA -1.004 61.037 62.100 -0.099 0.000 1.028 103 T CB 0.911 69.728 68.868 -0.085 0.000 1.109 103 T HN 0.563 nan 8.240 nan 0.000 0.514 104 I N -1.786 118.701 120.570 -0.138 0.000 2.769 104 I HA 0.695 4.860 4.170 -0.008 0.000 0.298 104 I C -0.590 175.439 176.117 -0.146 0.000 1.128 104 I CA -1.529 59.693 61.300 -0.131 0.000 1.031 104 I CB 2.285 40.203 38.000 -0.138 0.000 1.235 104 I HN 0.501 nan 8.210 nan 0.000 0.423 105 R N 3.862 124.291 120.500 -0.119 0.000 2.368 105 R HA 0.448 4.783 4.340 -0.008 0.000 0.302 105 R C 0.738 176.924 176.300 -0.189 0.000 1.002 105 R CA -0.937 55.082 56.100 -0.134 0.000 0.929 105 R CB 1.358 31.604 30.300 -0.091 0.000 1.073 105 R HN 0.674 nan 8.270 nan 0.000 0.464 106 M N 1.959 121.393 119.600 -0.277 0.000 2.065 106 M HA -0.192 4.283 4.480 -0.008 0.000 0.259 106 M C 1.719 177.683 176.300 -0.561 0.000 1.069 106 M CA 2.020 57.055 55.300 -0.442 0.000 1.110 106 M CB -0.832 31.388 32.600 -0.635 0.000 1.328 106 M HN 0.590 nan 8.290 nan 0.000 0.405 107 E N -0.334 119.504 120.200 -0.603 0.000 2.153 107 E HA -0.185 4.160 4.350 -0.008 0.000 0.194 107 E C 1.807 178.336 176.600 -0.119 0.000 0.988 107 E CA 1.445 57.642 56.400 -0.337 0.000 0.811 107 E CB -0.637 29.060 29.700 -0.005 0.000 0.746 107 E HN 0.612 nan 8.360 nan 0.000 0.466 108 E N 0.588 120.727 120.200 -0.102 0.000 2.038 108 E HA -0.202 4.143 4.350 -0.008 0.000 0.195 108 E C 1.883 178.472 176.600 -0.018 0.000 1.000 108 E CA 1.589 57.967 56.400 -0.037 0.000 0.803 108 E CB 0.011 29.688 29.700 -0.040 0.000 0.750 108 E HN 0.271 nan 8.360 nan 0.000 0.448 109 I N 1.026 121.567 120.570 -0.049 0.000 2.315 109 I HA -0.188 3.977 4.170 -0.008 0.000 0.248 109 I C 2.581 178.683 176.117 -0.024 0.000 1.117 109 I CA 1.128 62.421 61.300 -0.012 0.000 1.404 109 I CB -1.751 36.252 38.000 0.006 0.000 1.071 109 I HN 0.132 nan 8.210 nan 0.000 0.419 110 A N 1.028 123.800 122.820 -0.081 0.000 1.873 110 A HA -0.291 4.024 4.320 -0.008 0.000 0.218 110 A C 2.306 179.914 177.584 0.041 0.000 1.193 110 A CA 2.253 54.273 52.037 -0.028 0.000 0.629 110 A CB -0.740 18.263 19.000 0.005 0.000 0.826 110 A HN 0.417 nan 8.150 nan 0.000 0.447 111 E N 0.273 120.506 120.200 0.056 0.000 2.035 111 E HA -0.243 4.102 4.350 -0.008 0.000 0.204 111 E C 1.946 178.624 176.600 0.129 0.000 1.025 111 E CA 2.279 58.731 56.400 0.087 0.000 0.835 111 E CB -0.311 29.439 29.700 0.085 0.000 0.764 111 E HN 0.601 nan 8.360 nan 0.000 0.457 112 K N -0.363 120.138 120.400 0.167 0.000 2.074 112 K HA -0.168 4.148 4.320 -0.008 0.000 0.209 112 K C 2.134 178.875 176.600 0.235 0.000 1.048 112 K CA 1.300 57.757 56.287 0.284 0.000 0.926 112 K CB -0.311 32.375 32.500 0.310 0.000 0.713 112 K HN 0.264 nan 8.250 nan 0.000 0.444 113 A N 1.205 124.101 122.820 0.126 0.000 2.067 113 A HA -0.112 4.203 4.320 -0.008 0.000 0.219 113 A C 1.987 179.609 177.584 0.064 0.000 1.158 113 A CA 0.980 53.064 52.037 0.078 0.000 0.661 113 A CB -0.217 18.789 19.000 0.010 0.000 0.801 113 A HN 0.197 nan 8.150 nan 0.000 0.452 114 R N -0.463 120.074 120.500 0.062 0.000 2.075 114 R HA -0.029 4.306 4.340 -0.008 0.000 0.226 114 R C 1.599 177.883 176.300 -0.026 0.000 1.114 114 R CA 1.170 57.285 56.100 0.025 0.000 0.972 114 R CB -0.218 30.100 30.300 0.030 0.000 0.869 114 R HN 0.476 nan 8.270 nan 0.000 0.437 115 N N 0.054 118.743 118.700 -0.018 0.000 2.188 115 N HA -0.098 4.637 4.740 -0.008 0.000 0.184 115 N C -0.144 175.061 175.510 -0.508 0.000 1.018 115 N CA 1.110 54.027 53.050 -0.221 0.000 0.858 115 N CB 0.117 38.527 38.487 -0.128 0.000 0.989 115 N HN 0.032 nan 8.380 nan 0.000 0.426 116 F N 1.014 120.860 119.950 -0.174 0.000 2.451 116 F HA 0.221 4.745 4.527 -0.005 0.000 0.367 116 F C 0.177 175.881 175.800 -0.161 0.000 1.100 116 F CA -1.619 56.233 58.000 -0.247 0.000 1.171 116 F CB 0.440 39.137 39.000 -0.505 0.000 1.405 116 F HN -0.225 nan 8.300 nan 0.000 0.482 117 D N 2.039 122.418 120.400 -0.034 0.000 2.449 117 D HA -0.004 4.632 4.640 -0.008 0.000 0.236 117 D C 0.718 176.998 176.300 -0.035 0.000 1.149 117 D CA 1.013 54.996 54.000 -0.028 0.000 0.878 117 D CB 0.650 41.420 40.800 -0.050 0.000 1.198 117 D HN 0.494 nan 8.370 nan 0.000 0.446 118 E N 0.043 120.219 120.200 -0.039 0.000 2.791 118 E HA -0.240 4.105 4.350 -0.008 0.000 0.271 118 E C -0.154 176.381 176.600 -0.108 0.000 1.044 118 E CA 0.160 56.514 56.400 -0.078 0.000 0.814 118 E CB -1.603 28.036 29.700 -0.101 0.000 1.400 118 E HN 0.475 nan 8.360 nan 0.000 0.423 119 L N 0.754 121.942 121.223 -0.057 0.000 2.543 119 L HA 0.051 4.386 4.340 -0.008 0.000 0.285 119 L C 0.478 177.299 176.870 -0.081 0.000 1.236 119 L CA 1.096 55.899 54.840 -0.061 0.000 0.871 119 L CB 0.358 42.438 42.059 0.035 0.000 1.121 119 L HN 0.014 nan 8.230 nan 0.000 0.501 120 R N 3.548 123.959 120.500 -0.148 0.000 2.637 120 R HA 0.644 4.979 4.340 -0.008 0.000 0.291 120 R C -1.314 175.086 176.300 0.166 0.000 0.963 120 R CA -0.605 55.479 56.100 -0.026 0.000 0.901 120 R CB 1.408 31.578 30.300 -0.216 0.000 1.160 120 R HN 0.553 nan 8.270 nan 0.000 0.457 121 L N 1.996 123.398 121.223 0.299 0.000 2.264 121 L HA 0.510 4.845 4.340 -0.008 0.000 0.289 121 L C -0.298 176.793 176.870 0.368 0.000 1.044 121 L CA 0.067 55.097 54.840 0.316 0.000 0.807 121 L CB 1.740 44.025 42.059 0.376 0.000 1.192 121 L HN 0.747 nan 8.230 nan 0.000 0.425 122 A N 4.864 127.836 122.820 0.253 0.000 2.444 122 A HA 0.584 4.899 4.320 -0.008 0.000 0.332 122 A C -0.412 177.154 177.584 -0.030 0.000 1.430 122 A CA -0.528 51.562 52.037 0.088 0.000 0.975 122 A CB 0.164 19.257 19.000 0.156 0.000 1.147 122 A HN 0.396 nan 8.150 nan 0.000 0.524 123 V N 3.472 123.387 119.914 0.002 0.000 2.488 123 V HA 0.166 4.281 4.120 -0.008 0.000 0.277 123 V C 0.266 176.302 176.094 -0.098 0.000 1.046 123 V CA -0.155 62.145 62.300 0.001 0.000 0.986 123 V CB 1.178 33.081 31.823 0.132 0.000 0.989 123 V HN 0.540 nan 8.190 nan 0.000 0.475 124 V N 5.560 125.419 119.914 -0.091 0.000 2.394 124 V HA 0.340 4.455 4.120 -0.008 0.000 0.282 124 V C 0.139 176.174 176.094 -0.098 0.000 1.031 124 V CA -0.729 61.503 62.300 -0.114 0.000 0.881 124 V CB 1.424 33.202 31.823 -0.076 0.000 0.982 124 V HN 1.073 nan 8.190 nan 0.000 0.451 125 D N 3.101 123.428 120.400 -0.121 0.000 2.475 125 D HA 0.172 4.807 4.640 -0.008 0.000 0.286 125 D C 0.662 176.893 176.300 -0.116 0.000 1.205 125 D CA -0.495 53.447 54.000 -0.096 0.000 1.092 125 D CB 0.664 41.417 40.800 -0.079 0.000 1.147 125 D HN 0.459 nan 8.370 nan 0.000 0.575 126 E N -1.230 118.914 120.200 -0.093 0.000 2.489 126 E HA 0.020 4.365 4.350 -0.008 0.000 0.193 126 E C 0.338 176.870 176.600 -0.114 0.000 1.057 126 E CA 0.241 56.589 56.400 -0.087 0.000 0.866 126 E CB 0.136 29.804 29.700 -0.053 0.000 0.916 126 E HN 0.436 nan 8.360 nan 0.000 0.500 127 E N -0.376 119.737 120.200 -0.145 0.000 2.548 127 E HA 0.127 4.472 4.350 -0.008 0.000 0.206 127 E C 0.063 176.500 176.600 -0.272 0.000 1.005 127 E CA -0.103 56.203 56.400 -0.157 0.000 0.951 127 E CB 0.731 30.366 29.700 -0.108 0.000 1.035 127 E HN -0.020 nan 8.360 nan 0.000 0.470 128 S N 0.560 116.017 115.700 -0.406 0.000 2.981 128 S HA -0.160 4.305 4.470 -0.008 0.000 0.274 128 S C 0.301 174.643 174.600 -0.429 0.000 1.297 128 S CA 0.958 58.724 58.200 -0.723 0.000 1.266 128 S CB -0.802 61.722 63.200 -1.127 0.000 1.542 128 S HN 0.393 nan 8.310 nan 0.000 0.674 129 E N 0.307 120.350 120.200 -0.261 0.000 2.392 129 E HA 0.362 4.707 4.350 -0.008 0.000 0.264 129 E C 0.146 176.625 176.600 -0.202 0.000 1.024 129 E CA 0.210 56.499 56.400 -0.186 0.000 0.903 129 E CB 0.516 30.136 29.700 -0.133 0.000 0.963 129 E HN 0.446 nan 8.360 nan 0.000 0.432 130 I N 1.496 121.931 120.570 -0.225 0.000 2.441 130 I HA 0.185 4.351 4.170 -0.008 0.000 0.295 130 I C 0.090 175.956 176.117 -0.418 0.000 0.994 130 I CA -0.176 60.907 61.300 -0.362 0.000 1.144 130 I CB 1.904 39.614 38.000 -0.484 0.000 1.314 130 I HN 0.178 nan 8.210 nan 0.000 0.445 131 T N 4.927 119.210 114.554 -0.452 0.000 2.881 131 T HA 0.491 4.836 4.350 -0.008 0.000 0.291 131 T C -1.062 173.326 174.700 -0.521 0.000 0.990 131 T CA -0.504 61.351 62.100 -0.410 0.000 0.976 131 T CB 0.528 69.246 68.868 -0.249 0.000 0.970 131 T HN 0.142 nan 8.240 nan 0.000 0.438 132 Y N 1.880 121.990 120.300 -0.316 0.000 2.342 132 Y HA 0.602 5.147 4.550 -0.007 0.000 0.334 132 Y C -0.318 175.345 175.900 -0.396 0.000 1.067 132 Y CA -1.180 56.806 58.100 -0.190 0.000 1.128 132 Y CB 1.018 39.483 38.460 0.008 0.000 1.200 132 Y HN 0.557 nan 8.280 nan 0.000 0.464 133 F N 2.915 123.041 119.950 0.293 0.000 2.434 133 F HA 0.388 4.910 4.527 -0.009 0.000 0.355 133 F C 0.336 176.274 175.800 0.229 0.000 1.115 133 F CA -1.040 57.130 58.000 0.283 0.000 1.010 133 F CB 0.848 40.073 39.000 0.375 0.000 1.234 133 F HN 0.322 nan 8.300 nan 0.000 0.439 134 R N 2.346 123.021 120.500 0.292 0.000 2.484 134 R HA 0.276 4.611 4.340 -0.008 0.000 0.293 134 R C -0.965 175.456 176.300 0.201 0.000 1.023 134 R CA 0.069 56.272 56.100 0.171 0.000 1.037 134 R CB 1.092 31.450 30.300 0.096 0.000 0.951 134 R HN 0.519 nan 8.270 nan 0.000 0.418 135 V N 7.201 127.160 119.914 0.075 0.000 2.540 135 V HA 0.616 4.731 4.120 -0.008 0.000 0.302 135 V C -1.623 174.516 176.094 0.074 0.000 1.035 135 V CA -0.547 61.676 62.300 -0.128 0.000 0.873 135 V CB 1.444 33.010 31.823 -0.427 0.000 0.992 135 V HN 0.772 nan 8.190 nan 0.000 0.428 136 Y N 2.078 122.269 120.300 -0.182 0.000 2.521 136 Y HA 0.622 5.166 4.550 -0.010 0.000 0.332 136 Y C -0.728 175.142 175.900 -0.050 0.000 1.121 136 Y CA -1.140 56.909 58.100 -0.085 0.000 1.037 136 Y CB 1.273 39.707 38.460 -0.043 0.000 1.330 136 Y HN 0.633 nan 8.280 nan 0.000 0.452 137 E N 6.170 126.349 120.200 -0.034 0.000 2.159 137 E HA 0.251 4.596 4.350 -0.008 0.000 0.272 137 E C -2.249 174.328 176.600 -0.038 0.000 1.138 137 E CA -1.769 54.603 56.400 -0.047 0.000 0.915 137 E CB 0.622 30.349 29.700 0.045 0.000 1.028 137 E HN 0.464 nan 8.360 nan 0.000 0.423 138 P HA 0.087 nan 4.420 nan 0.000 0.276 138 P C -0.911 176.391 177.300 0.003 0.000 1.252 138 P CA -0.346 62.729 63.100 -0.043 0.000 0.802 138 P CB 0.702 32.280 31.700 -0.203 0.000 1.035 139 D N 2.405 122.848 120.400 0.070 0.000 2.338 139 D HA 0.068 4.703 4.640 -0.008 0.000 0.255 139 D C 1.214 177.544 176.300 0.052 0.000 1.237 139 D CA -0.164 53.869 54.000 0.055 0.000 0.883 139 D CB 0.758 41.601 40.800 0.072 0.000 1.087 139 D HN 0.131 nan 8.370 nan 0.000 0.485 140 M N 1.312 120.909 119.600 -0.006 0.000 2.637 140 M HA -0.005 4.470 4.480 -0.008 0.000 0.269 140 M C 0.570 177.003 176.300 0.222 0.000 1.154 140 M CA 0.794 56.137 55.300 0.070 0.000 1.071 140 M CB -0.604 31.898 32.600 -0.164 0.000 1.132 140 M HN 0.346 nan 8.290 nan 0.000 0.512 141 M N 0.571 120.211 119.600 0.066 0.000 3.988 141 M HA -0.115 4.360 4.480 -0.008 0.000 0.157 141 M C 0.325 176.331 176.300 -0.490 0.000 1.524 141 M CA 0.500 55.690 55.300 -0.184 0.000 1.079 141 M CB -2.798 29.753 32.600 -0.081 0.000 1.342 141 M HN 0.594 nan 8.290 nan 0.000 0.256 142 G N 2.625 110.710 108.800 -1.191 0.000 2.535 142 G HA2 0.530 4.485 3.960 -0.008 0.000 0.282 142 G HA3 0.530 4.485 3.960 -0.008 0.000 0.282 142 G C 0.407 175.033 174.900 -0.456 0.000 1.350 142 G CA -0.274 44.188 45.100 -1.063 0.000 1.039 142 G HN 0.756 nan 8.290 nan 0.000 0.509 143 E N -1.338 118.683 120.200 -0.298 0.000 2.846 143 E HA 0.064 4.409 4.350 -0.008 0.000 0.211 143 E C -0.095 176.443 176.600 -0.103 0.000 0.975 143 E CA -0.163 56.142 56.400 -0.159 0.000 1.211 143 E CB 0.996 30.630 29.700 -0.109 0.000 1.052 143 E HN 0.368 nan 8.360 nan 0.000 0.487 144 Q N 2.948 122.682 119.800 -0.110 0.000 2.348 144 Q HA 0.046 4.381 4.340 -0.008 0.000 0.251 144 Q C -0.750 175.245 176.000 -0.009 0.000 1.113 144 Q CA 0.014 55.796 55.803 -0.035 0.000 0.902 144 Q CB 0.234 28.965 28.738 -0.012 0.000 1.333 144 Q HN -0.046 nan 8.270 nan 0.000 0.457 145 K N 3.881 124.289 120.400 0.013 0.000 2.297 145 K HA 0.221 4.536 4.320 -0.008 0.000 0.286 145 K C -0.603 176.048 176.600 0.085 0.000 1.053 145 K CA -0.353 55.953 56.287 0.032 0.000 0.940 145 K CB 0.647 33.161 32.500 0.022 0.000 1.019 145 K HN 0.604 nan 8.250 nan 0.000 0.475 146 E N 2.344 122.594 120.200 0.084 0.000 2.260 146 E HA 0.198 4.543 4.350 -0.008 0.000 0.266 146 E C -1.027 175.566 176.600 -0.012 0.000 0.887 146 E CA -0.867 55.592 56.400 0.099 0.000 0.777 146 E CB 1.504 31.288 29.700 0.139 0.000 1.205 146 E HN 0.326 nan 8.360 nan 0.000 0.414 147 E N 4.102 124.293 120.200 -0.014 0.000 2.028 147 E HA 0.244 4.589 4.350 -0.008 0.000 0.266 147 E C -0.444 176.033 176.600 -0.205 0.000 0.962 147 E CA -0.452 55.911 56.400 -0.060 0.000 0.784 147 E CB 1.044 30.756 29.700 0.021 0.000 1.114 147 E HN 0.543 nan 8.360 nan 0.000 0.414 148 L N 4.857 125.902 121.223 -0.297 0.000 2.349 148 L HA 0.243 4.578 4.340 -0.008 0.000 0.275 148 L C -1.709 175.052 176.870 -0.181 0.000 1.115 148 L CA -1.737 52.847 54.840 -0.426 0.000 0.820 148 L CB 0.122 41.965 42.059 -0.361 0.000 1.135 148 L HN 0.155 nan 8.230 nan 0.000 0.445 149 P HA -0.050 nan 4.420 nan 0.000 0.266 149 P C -0.659 176.622 177.300 -0.031 0.000 1.193 149 P CA -0.175 62.928 63.100 0.005 0.000 0.770 149 P CB 0.554 32.309 31.700 0.092 0.000 0.836 150 E N 1.602 121.794 120.200 -0.014 0.000 2.257 150 E HA 0.304 4.650 4.350 -0.008 0.000 0.278 150 E C 0.013 176.608 176.600 -0.009 0.000 1.049 150 E CA -0.166 56.220 56.400 -0.022 0.000 0.876 150 E CB -0.271 29.420 29.700 -0.014 0.000 1.035 150 E HN 0.377 nan 8.360 nan 0.000 0.419 151 I N 0.240 120.797 120.570 -0.021 0.000 3.042 151 I HA 0.928 5.093 4.170 -0.008 0.000 0.310 151 I C -1.084 175.026 176.117 -0.012 0.000 1.117 151 I CA -1.299 59.997 61.300 -0.007 0.000 1.003 151 I CB 2.332 40.332 38.000 0.000 0.000 1.228 151 I HN 0.472 nan 8.210 nan 0.000 0.443 152 A N 2.026 124.845 122.820 -0.002 0.000 2.435 152 A HA 0.976 5.291 4.320 -0.008 0.000 0.304 152 A C -0.496 177.089 177.584 0.002 0.000 1.064 152 A CA -0.237 51.797 52.037 -0.005 0.000 0.727 152 A CB 1.563 20.561 19.000 -0.004 0.000 1.284 152 A HN 1.280 nan 8.150 nan 0.000 0.415 153 G N -0.724 108.076 108.800 -0.001 0.000 2.695 153 G HA2 0.745 4.700 3.960 -0.008 0.000 0.290 153 G HA3 0.745 4.700 3.960 -0.008 0.000 0.290 153 G C -0.897 174.004 174.900 0.002 0.000 1.410 153 G CA 0.069 45.173 45.100 0.006 0.000 0.844 153 G HN 1.887 nan 8.290 nan 0.000 0.478 154 V N -1.543 118.375 119.914 0.006 0.000 2.715 154 V HA 0.783 4.898 4.120 -0.008 0.000 0.310 154 V C -0.458 175.640 176.094 0.007 0.000 1.054 154 V CA -1.239 61.062 62.300 0.002 0.000 0.928 154 V CB 1.614 33.438 31.823 0.001 0.000 1.007 154 V HN 0.714 nan 8.190 nan 0.000 0.437 155 L N 3.899 125.121 121.223 -0.002 0.000 2.295 155 L HA 0.552 4.887 4.340 -0.008 0.000 0.288 155 L C 0.561 177.436 176.870 0.007 0.000 1.079 155 L CA 0.608 55.447 54.840 -0.002 0.000 0.830 155 L CB 0.770 42.815 42.059 -0.024 0.000 1.200 155 L HN 0.961 nan 8.230 nan 0.000 0.438 156 S N 4.079 119.798 115.700 0.032 0.000 2.457 156 S HA 0.253 4.718 4.470 -0.008 0.000 0.216 156 S C -0.373 174.264 174.600 0.063 0.000 1.392 156 S CA -0.675 57.547 58.200 0.037 0.000 1.102 156 S CB -0.698 62.523 63.200 0.035 0.000 1.114 156 S HN 0.829 nan 8.310 nan 0.000 0.484 157 D N 3.736 124.152 120.400 0.026 0.000 5.608 157 D HA -0.218 4.417 4.640 -0.008 0.000 0.192 157 D C 0.529 176.852 176.300 0.039 0.000 0.974 157 D CA 1.903 55.912 54.000 0.014 0.000 1.048 157 D CB -0.429 40.380 40.800 0.015 0.000 1.155 157 D HN 0.809 nan 8.370 nan 0.000 0.650 158 E N 0.091 120.252 120.200 -0.064 0.000 4.086 158 E HA -0.297 4.048 4.350 -0.008 0.000 0.363 158 E C -0.431 175.872 176.600 -0.495 0.000 0.616 158 E CA 1.380 57.646 56.400 -0.223 0.000 1.293 158 E CB -1.159 28.453 29.700 -0.147 0.000 1.747 158 E HN 0.666 nan 8.360 nan 0.000 0.405 159 Y N -0.965 119.312 120.300 -0.038 0.000 2.562 159 Y HA 0.537 5.082 4.550 -0.008 0.000 0.345 159 Y C -0.063 175.821 175.900 -0.026 0.000 1.045 159 Y CA -0.894 57.190 58.100 -0.026 0.000 1.028 159 Y CB 1.898 40.345 38.460 -0.022 0.000 1.297 159 Y HN -0.190 nan 8.280 nan 0.000 0.463 160 V N 4.247 124.248 119.914 0.145 0.000 2.417 160 V HA 0.438 4.553 4.120 -0.008 0.000 0.291 160 V C -0.332 175.816 176.094 0.089 0.000 1.024 160 V CA -0.699 61.648 62.300 0.079 0.000 0.861 160 V CB 1.254 33.098 31.823 0.035 0.000 0.985 160 V HN 0.517 nan 8.190 nan 0.000 0.436 161 I N 4.069 124.672 120.570 0.055 0.000 2.359 161 I HA 0.515 4.680 4.170 -0.008 0.000 0.294 161 I C 0.113 176.246 176.117 0.027 0.000 0.987 161 I CA -0.071 61.250 61.300 0.035 0.000 1.225 161 I CB 1.912 39.921 38.000 0.014 0.000 1.366 161 I HN 0.574 nan 8.210 nan 0.000 0.466 162 T N 4.519 119.090 114.554 0.029 0.000 2.912 162 T HA 0.328 4.673 4.350 -0.008 0.000 0.299 162 T C 0.461 175.178 174.700 0.029 0.000 1.052 162 T CA -0.652 61.466 62.100 0.030 0.000 0.996 162 T CB 1.547 70.439 68.868 0.041 0.000 1.070 162 T HN 0.640 nan 8.240 nan 0.000 0.465 163 K N 1.987 122.402 120.400 0.026 0.000 2.361 163 K HA 0.083 4.399 4.320 -0.008 0.000 0.196 163 K C 0.237 176.861 176.600 0.040 0.000 1.039 163 K CA 0.324 56.627 56.287 0.026 0.000 1.001 163 K CB 0.214 32.725 32.500 0.018 0.000 0.795 163 K HN 0.483 nan 8.250 nan 0.000 0.495 164 Q N 1.223 121.053 119.800 0.051 0.000 2.641 164 Q HA -0.011 4.324 4.340 -0.008 0.000 0.225 164 Q C 0.825 176.888 176.000 0.103 0.000 1.309 164 Q CA 0.194 56.038 55.803 0.069 0.000 0.935 164 Q CB 0.285 29.061 28.738 0.064 0.000 1.557 164 Q HN 0.213 nan 8.270 nan 0.000 0.563 165 T N -2.266 112.351 114.554 0.105 0.000 3.051 165 T HA -0.137 4.208 4.350 -0.008 0.000 0.269 165 T C 1.313 176.137 174.700 0.206 0.000 1.127 165 T CA 0.637 62.824 62.100 0.145 0.000 1.107 165 T CB 0.117 69.054 68.868 0.115 0.000 0.898 165 T HN 0.397 nan 8.240 nan 0.000 0.517 166 E N 0.780 121.084 120.200 0.173 0.000 2.130 166 E HA -0.106 4.239 4.350 -0.008 0.000 0.196 166 E C 1.918 178.684 176.600 0.277 0.000 0.998 166 E CA 0.940 57.450 56.400 0.184 0.000 0.806 166 E CB -0.356 29.447 29.700 0.171 0.000 0.738 166 E HN 0.485 nan 8.360 nan 0.000 0.459 167 I N 0.079 120.839 120.570 0.316 0.000 2.530 167 I HA -0.232 3.933 4.170 -0.008 0.000 0.257 167 I C 1.811 178.221 176.117 0.488 0.000 1.179 167 I CA 0.954 62.499 61.300 0.409 0.000 1.440 167 I CB -0.178 37.971 38.000 0.248 0.000 1.087 167 I HN 0.028 nan 8.210 nan 0.000 0.440 168 F N -0.401 119.695 119.950 0.243 0.000 2.419 168 F HA -0.025 4.498 4.527 -0.007 0.000 0.283 168 F C 2.647 178.567 175.800 0.199 0.000 1.044 168 F CA 0.922 59.059 58.000 0.228 0.000 1.376 168 F CB -0.525 38.575 39.000 0.167 0.000 1.131 168 F HN 0.057 nan 8.300 nan 0.000 0.585 169 S N 0.392 116.270 115.700 0.298 0.000 2.399 169 S HA -0.206 4.260 4.470 -0.008 0.000 0.231 169 S C 2.016 176.562 174.600 -0.091 0.000 1.022 169 S CA 1.376 59.641 58.200 0.109 0.000 0.983 169 S CB -0.469 62.823 63.200 0.153 0.000 0.803 169 S HN 0.492 nan 8.310 nan 0.000 0.480 170 R N 0.126 120.551 120.500 -0.125 0.000 2.072 170 R HA 0.248 4.583 4.340 -0.008 0.000 0.214 170 R C 1.141 177.169 176.300 -0.454 0.000 1.168 170 R CA 0.769 56.631 56.100 -0.397 0.000 1.020 170 R CB -0.346 29.561 30.300 -0.656 0.000 0.914 170 R HN 0.481 nan 8.270 nan 0.000 0.449 171 Y N -0.721 119.644 120.300 0.108 0.000 2.468 171 Y HA 0.292 4.837 4.550 -0.009 0.000 0.268 171 Y C -0.162 175.794 175.900 0.093 0.000 1.177 171 Y CA -0.169 58.022 58.100 0.151 0.000 1.265 171 Y CB 0.006 38.669 38.460 0.339 0.000 1.103 171 Y HN 0.155 nan 8.280 nan 0.000 0.522 172 F N -1.144 118.722 119.950 -0.140 0.000 3.034 172 F HA -0.396 4.126 4.527 -0.008 0.000 0.286 172 F C -0.731 174.981 175.800 -0.146 0.000 0.804 172 F CA -0.521 57.241 58.000 -0.397 0.000 1.161 172 F CB -1.594 37.126 39.000 -0.467 0.000 1.317 172 F HN -0.011 nan 8.300 nan 0.000 0.453 173 Y N 0.975 121.317 120.300 0.069 0.000 2.336 173 Y HA 0.440 4.985 4.550 -0.008 0.000 0.331 173 Y C 1.343 177.368 175.900 0.208 0.000 1.211 173 Y CA 1.091 59.256 58.100 0.109 0.000 1.346 173 Y CB 0.308 38.889 38.460 0.202 0.000 1.271 173 Y HN 0.374 nan 8.280 nan 0.000 0.538 174 G N 1.408 110.387 108.800 0.299 0.000 2.578 174 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.275 174 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.275 174 G C -0.514 174.531 174.900 0.242 0.000 1.271 174 G CA -0.071 45.182 45.100 0.254 0.000 0.941 174 G HN 1.305 nan 8.290 nan 0.000 0.564 175 S N -1.195 114.528 115.700 0.039 0.000 2.541 175 S HA 0.634 5.100 4.470 -0.008 0.000 0.280 175 S C -0.595 173.641 174.600 -0.607 0.000 1.112 175 S CA 0.381 58.411 58.200 -0.283 0.000 0.925 175 S CB 2.325 65.453 63.200 -0.120 0.000 1.067 175 S HN 1.137 nan 8.310 nan 0.000 0.479 176 E N 1.930 121.423 120.200 -1.178 0.000 1.998 176 E HA 0.236 4.581 4.350 -0.008 0.000 0.257 176 E C 0.947 177.320 176.600 -0.379 0.000 1.038 176 E CA -0.490 55.460 56.400 -0.750 0.000 0.869 176 E CB 0.242 29.414 29.700 -0.881 0.000 1.135 176 E HN 0.766 nan 8.360 nan 0.000 0.430 177 K N 2.140 122.390 120.400 -0.251 0.000 2.167 177 K HA 0.091 4.406 4.320 -0.008 0.000 0.203 177 K C 0.948 177.480 176.600 -0.115 0.000 1.052 177 K CA 0.958 57.147 56.287 -0.164 0.000 0.956 177 K CB 0.402 32.810 32.500 -0.153 0.000 0.735 177 K HN 0.323 nan 8.250 nan 0.000 0.451 178 G N 1.163 109.901 108.800 -0.104 0.000 3.392 178 G HA2 0.073 4.029 3.960 -0.008 0.000 0.185 178 G HA3 0.073 4.029 3.960 -0.008 0.000 0.185 178 G C -0.783 174.087 174.900 -0.050 0.000 1.206 178 G CA 0.131 45.193 45.100 -0.065 0.000 0.776 178 G HN 0.315 nan 8.290 nan 0.000 0.697 179 D N -0.014 120.369 120.400 -0.029 0.000 2.462 179 D HA 0.227 4.862 4.640 -0.008 0.000 0.221 179 D C 0.246 176.543 176.300 -0.006 0.000 1.173 179 D CA -0.192 53.802 54.000 -0.009 0.000 0.831 179 D CB 0.057 40.858 40.800 0.002 0.000 1.001 179 D HN 0.258 nan 8.370 nan 0.000 0.499 180 L N -2.101 119.108 121.223 -0.024 0.000 2.354 180 L HA 0.749 5.085 4.340 -0.008 0.000 0.264 180 L C -0.527 176.318 176.870 -0.042 0.000 1.008 180 L CA -1.593 53.237 54.840 -0.016 0.000 0.819 180 L CB 1.582 43.634 42.059 -0.012 0.000 1.339 180 L HN -0.279 nan 8.230 nan 0.000 0.420 181 V N 0.638 120.544 119.914 -0.013 0.000 2.435 181 V HA 0.628 4.743 4.120 -0.008 0.000 0.290 181 V C 0.282 176.377 176.094 0.002 0.000 1.030 181 V CA -0.219 62.065 62.300 -0.026 0.000 0.881 181 V CB 1.763 33.623 31.823 0.060 0.000 0.983 181 V HN 1.004 nan 8.190 nan 0.000 0.445 182 T N 4.188 118.726 114.554 -0.027 0.000 2.771 182 T HA 0.696 5.041 4.350 -0.008 0.000 0.291 182 T C -0.569 174.222 174.700 0.151 0.000 0.954 182 T CA -0.500 61.618 62.100 0.030 0.000 1.045 182 T CB 0.603 69.399 68.868 -0.120 0.000 0.917 182 T HN 0.347 nan 8.240 nan 0.000 0.484 183 L N 3.564 124.914 121.223 0.213 0.000 2.307 183 L HA 0.445 4.780 4.340 -0.008 0.000 0.284 183 L C 1.031 178.030 176.870 0.215 0.000 1.023 183 L CA -1.008 53.963 54.840 0.218 0.000 0.810 183 L CB 1.783 43.929 42.059 0.145 0.000 1.231 183 L HN 0.961 nan 8.230 nan 0.000 0.423 184 S N 2.572 118.365 115.700 0.155 0.000 2.576 184 S HA 0.149 4.614 4.470 -0.008 0.000 0.272 184 S C 1.274 175.820 174.600 -0.090 0.000 1.352 184 S CA -0.583 57.574 58.200 -0.072 0.000 1.021 184 S CB 0.699 63.898 63.200 -0.001 0.000 0.887 184 S HN 0.564 nan 8.310 nan 0.000 0.542 185 L N 1.308 122.418 121.223 -0.189 0.000 2.012 185 L HA -0.113 4.223 4.340 -0.008 0.000 0.210 185 L C 2.604 179.465 176.870 -0.015 0.000 1.073 185 L CA 1.642 56.398 54.840 -0.140 0.000 0.748 185 L CB -0.689 41.224 42.059 -0.244 0.000 0.891 185 L HN 0.743 nan 8.230 nan 0.000 0.431 186 I N -0.086 120.554 120.570 0.116 0.000 2.248 186 I HA -0.336 3.829 4.170 -0.008 0.000 0.248 186 I C 2.458 178.514 176.117 -0.102 0.000 1.107 186 I CA 1.648 63.018 61.300 0.116 0.000 1.373 186 I CB 0.057 38.086 38.000 0.049 0.000 1.055 186 I HN 0.311 nan 8.210 nan 0.000 0.418 187 E N -0.366 119.797 120.200 -0.062 0.000 2.076 187 E HA -0.145 4.200 4.350 -0.008 0.000 0.190 187 E C 2.253 178.932 176.600 0.132 0.000 0.979 187 E CA 1.250 57.698 56.400 0.080 0.000 0.807 187 E CB -0.003 29.847 29.700 0.249 0.000 0.761 187 E HN 0.423 nan 8.360 nan 0.000 0.454 188 S N 1.338 117.073 115.700 0.059 0.000 2.365 188 S HA -0.168 4.297 4.470 -0.008 0.000 0.225 188 S C 1.926 176.533 174.600 0.013 0.000 1.039 188 S CA 0.809 59.021 58.200 0.020 0.000 1.033 188 S CB -0.249 62.940 63.200 -0.017 0.000 0.887 188 S HN 0.250 nan 8.310 nan 0.000 0.447 189 L N -0.086 121.135 121.223 -0.004 0.000 2.046 189 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 189 L C 2.325 179.250 176.870 0.092 0.000 1.077 189 L CA 1.730 56.529 54.840 -0.068 0.000 0.747 189 L CB -0.424 41.451 42.059 -0.306 0.000 0.896 189 L HN 0.378 nan 8.230 nan 0.000 0.432 190 Y N 0.671 121.058 120.300 0.145 0.000 2.097 190 Y HA -0.290 4.255 4.550 -0.008 0.000 0.282 190 Y C 2.387 178.373 175.900 0.143 0.000 1.152 190 Y CA 1.861 60.142 58.100 0.303 0.000 1.136 190 Y CB -0.445 38.256 38.460 0.403 0.000 0.975 190 Y HN 0.063 nan 8.280 nan 0.000 0.498 191 L N -0.846 120.361 121.223 -0.026 0.000 2.141 191 L HA -0.187 4.148 4.340 -0.008 0.000 0.209 191 L C 2.402 179.181 176.870 -0.151 0.000 1.094 191 L CA 0.972 55.695 54.840 -0.194 0.000 0.763 191 L CB -0.657 41.303 42.059 -0.165 0.000 0.908 191 L HN 0.308 nan 8.230 nan 0.000 0.437 192 L N 0.084 121.259 121.223 -0.080 0.000 1.976 192 L HA -0.224 4.112 4.340 -0.008 0.000 0.209 192 L C 2.010 178.843 176.870 -0.062 0.000 1.071 192 L CA 1.841 56.644 54.840 -0.063 0.000 0.746 192 L CB -0.500 41.532 42.059 -0.045 0.000 0.890 192 L HN 0.155 nan 8.230 nan 0.000 0.432 193 D N -0.703 119.679 120.400 -0.030 0.000 2.315 193 D HA -0.185 4.450 4.640 -0.008 0.000 0.211 193 D C 1.951 178.203 176.300 -0.080 0.000 0.977 193 D CA 0.967 54.966 54.000 -0.002 0.000 0.894 193 D CB 0.002 40.881 40.800 0.133 0.000 0.910 193 D HN 0.212 nan 8.370 nan 0.000 0.490 194 L N -0.839 120.274 121.223 -0.183 0.000 2.477 194 L HA 0.230 4.565 4.340 -0.008 0.000 0.220 194 L C 1.446 178.233 176.870 -0.139 0.000 1.106 194 L CA 0.740 55.445 54.840 -0.225 0.000 0.851 194 L CB 0.011 41.834 42.059 -0.393 0.000 0.994 194 L HN 0.150 nan 8.230 nan 0.000 0.462 195 G N -0.360 108.375 108.800 -0.108 0.000 2.198 195 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.257 195 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.257 195 G C 1.084 175.933 174.900 -0.086 0.000 1.042 195 G CA 0.632 45.685 45.100 -0.078 0.000 0.791 195 G HN 0.302 nan 8.290 nan 0.000 0.502 196 K N -1.043 119.289 120.400 -0.112 0.000 2.399 196 K HA 0.292 4.607 4.320 -0.008 0.000 0.196 196 K C 1.100 177.646 176.600 -0.090 0.000 1.117 196 K CA -0.235 55.987 56.287 -0.109 0.000 0.965 196 K CB 0.708 33.117 32.500 -0.152 0.000 0.983 196 K HN 0.444 nan 8.250 nan 0.000 0.531 197 L N 3.359 124.528 121.223 -0.090 0.000 2.265 197 L HA 0.216 4.551 4.340 -0.008 0.000 0.288 197 L C -0.411 176.431 176.870 -0.047 0.000 1.058 197 L CA -0.118 54.684 54.840 -0.063 0.000 0.809 197 L CB 0.630 42.652 42.059 -0.062 0.000 1.179 197 L HN 0.125 nan 8.230 nan 0.000 0.429 198 N N 5.560 124.240 118.700 -0.034 0.000 2.437 198 N HA 0.084 4.819 4.740 -0.008 0.000 0.243 198 N C -0.826 174.670 175.510 -0.022 0.000 1.041 198 N CA -0.685 52.349 53.050 -0.026 0.000 0.940 198 N CB 1.028 39.503 38.487 -0.020 0.000 1.133 198 N HN 0.461 nan 8.380 nan 0.000 0.506 199 L N 6.175 127.383 121.223 -0.025 0.000 2.385 199 L HA 0.166 4.501 4.340 -0.008 0.000 0.285 199 L C 1.304 178.162 176.870 -0.019 0.000 1.125 199 L CA 0.042 54.868 54.840 -0.023 0.000 0.890 199 L CB 0.302 42.343 42.059 -0.030 0.000 1.251 199 L HN 0.613 nan 8.230 nan 0.000 0.445 200 L N 3.199 124.413 121.223 -0.014 0.000 1.989 200 L HA -0.195 4.140 4.340 -0.008 0.000 0.211 200 L C 1.264 178.126 176.870 -0.014 0.000 1.071 200 L CA 1.466 56.299 54.840 -0.012 0.000 0.749 200 L CB -0.405 41.649 42.059 -0.008 0.000 0.890 200 L HN 0.843 nan 8.230 nan 0.000 0.431 201 N N -0.499 118.192 118.700 -0.015 0.000 2.321 201 N HA 0.348 5.084 4.740 -0.008 0.000 0.242 201 N C -0.313 175.184 175.510 -0.021 0.000 1.141 201 N CA 0.438 53.479 53.050 -0.016 0.000 0.864 201 N CB 0.857 39.336 38.487 -0.013 0.000 1.100 201 N HN 0.218 nan 8.380 nan 0.000 0.510 202 A N -0.135 122.671 122.820 -0.024 0.000 2.522 202 A HA 0.502 4.817 4.320 -0.008 0.000 0.291 202 A C -1.947 175.617 177.584 -0.033 0.000 1.039 202 A CA -0.685 51.334 52.037 -0.031 0.000 0.643 202 A CB 0.527 19.503 19.000 -0.038 0.000 1.310 202 A HN 0.319 nan 8.150 nan 0.000 0.436 203 D N -0.587 119.791 120.400 -0.037 0.000 2.689 203 D HA 0.505 5.140 4.640 -0.008 0.000 0.255 203 D C 0.994 177.266 176.300 -0.047 0.000 1.113 203 D CA -0.683 53.296 54.000 -0.036 0.000 1.115 203 D CB 0.316 41.099 40.800 -0.028 0.000 1.334 203 D HN 0.328 nan 8.370 nan 0.000 0.621 204 R N -0.259 120.216 120.500 -0.042 0.000 2.143 204 R HA -0.160 4.176 4.340 -0.008 0.000 0.239 204 R C 1.696 177.961 176.300 -0.060 0.000 1.126 204 R CA 1.608 57.679 56.100 -0.048 0.000 0.927 204 R CB -0.672 29.611 30.300 -0.027 0.000 0.860 204 R HN 0.588 nan 8.270 nan 0.000 0.433 205 E N 0.477 120.650 120.200 -0.045 0.000 2.114 205 E HA -0.229 4.116 4.350 -0.008 0.000 0.199 205 E C 1.883 178.443 176.600 -0.066 0.000 1.008 205 E CA 1.285 57.657 56.400 -0.047 0.000 0.810 205 E CB -0.192 29.489 29.700 -0.031 0.000 0.739 205 E HN 0.298 nan 8.360 nan 0.000 0.456 206 E N 0.917 121.078 120.200 -0.064 0.000 2.051 206 E HA -0.100 4.245 4.350 -0.008 0.000 0.192 206 E C 2.231 178.766 176.600 -0.107 0.000 0.991 206 E CA 0.669 57.025 56.400 -0.074 0.000 0.799 206 E CB -0.465 29.200 29.700 -0.058 0.000 0.748 206 E HN 0.195 nan 8.360 nan 0.000 0.449 207 L N -0.266 120.887 121.223 -0.118 0.000 1.970 207 L HA -0.227 4.108 4.340 -0.008 0.000 0.212 207 L C 2.378 179.093 176.870 -0.258 0.000 1.071 207 L CA 1.717 56.456 54.840 -0.169 0.000 0.751 207 L CB -0.464 41.506 42.059 -0.148 0.000 0.889 207 L HN 0.150 nan 8.230 nan 0.000 0.432 208 V N -0.389 119.388 119.914 -0.229 0.000 2.252 208 V HA -0.352 3.764 4.120 -0.008 0.000 0.249 208 V C 2.577 178.510 176.094 -0.270 0.000 1.056 208 V CA 1.977 64.113 62.300 -0.273 0.000 1.022 208 V CB -0.886 30.866 31.823 -0.118 0.000 0.641 208 V HN 0.460 nan 8.190 nan 0.000 0.445 209 K N 0.116 120.415 120.400 -0.169 0.000 2.059 209 K HA -0.243 4.072 4.320 -0.008 0.000 0.212 209 K C 2.419 178.919 176.600 -0.168 0.000 1.050 209 K CA 1.833 58.041 56.287 -0.132 0.000 0.927 209 K CB -0.255 32.190 32.500 -0.092 0.000 0.714 209 K HN 0.366 nan 8.250 nan 0.000 0.447 210 R N -0.242 120.139 120.500 -0.198 0.000 2.062 210 R HA -0.067 4.268 4.340 -0.008 0.000 0.231 210 R C 2.413 178.550 176.300 -0.272 0.000 1.136 210 R CA 1.184 57.166 56.100 -0.198 0.000 0.948 210 R CB -0.744 29.448 30.300 -0.181 0.000 0.845 210 R HN 0.284 nan 8.270 nan 0.000 0.430 211 A N 1.284 123.832 122.820 -0.453 0.000 1.892 211 A HA -0.241 4.074 4.320 -0.008 0.000 0.218 211 A C 2.258 179.569 177.584 -0.455 0.000 1.188 211 A CA 1.863 53.497 52.037 -0.672 0.000 0.631 211 A CB -0.515 17.512 19.000 -1.620 0.000 0.822 211 A HN 0.189 nan 8.150 nan 0.000 0.447 212 R N -0.546 119.722 120.500 -0.386 0.000 2.159 212 R HA -0.124 4.211 4.340 -0.008 0.000 0.237 212 R C 2.109 178.367 176.300 -0.070 0.000 1.131 212 R CA 1.625 57.654 56.100 -0.120 0.000 0.982 212 R CB -0.249 30.007 30.300 -0.074 0.000 0.868 212 R HN 0.779 nan 8.270 nan 0.000 0.453 213 E N -0.839 119.297 120.200 -0.107 0.000 2.046 213 E HA -0.140 4.205 4.350 -0.008 0.000 0.190 213 E C 1.675 178.243 176.600 -0.052 0.000 0.982 213 E CA 1.525 57.882 56.400 -0.071 0.000 0.800 213 E CB 0.225 29.874 29.700 -0.085 0.000 0.756 213 E HN 0.313 nan 8.360 nan 0.000 0.449 214 V N -1.423 118.451 119.914 -0.067 0.000 3.052 214 V HA 0.082 4.198 4.120 -0.008 0.000 0.254 214 V C 0.725 176.811 176.094 -0.013 0.000 1.100 214 V CA 0.634 62.908 62.300 -0.045 0.000 1.112 214 V CB -0.022 31.763 31.823 -0.063 0.000 0.738 214 V HN 0.099 nan 8.190 nan 0.000 0.469 215 E N 0.292 120.497 120.200 0.008 0.000 2.218 215 E HA 0.350 4.695 4.350 -0.008 0.000 0.263 215 E C 0.555 177.203 176.600 0.080 0.000 0.879 215 E CA -0.855 55.581 56.400 0.060 0.000 0.762 215 E CB 1.361 31.137 29.700 0.126 0.000 1.166 215 E HN 0.018 nan 8.360 nan 0.000 0.415 216 R N 2.525 123.062 120.500 0.061 0.000 2.189 216 R HA -0.051 4.284 4.340 -0.008 0.000 0.223 216 R C 0.938 177.287 176.300 0.081 0.000 1.092 216 R CA 0.778 56.912 56.100 0.058 0.000 0.989 216 R CB -0.307 30.017 30.300 0.040 0.000 0.876 216 R HN 0.556 nan 8.270 nan 0.000 0.457 217 N N -0.236 118.524 118.700 0.100 0.000 2.291 217 N HA -0.021 4.714 4.740 -0.008 0.000 0.244 217 N C 0.785 176.376 175.510 0.134 0.000 1.216 217 N CA -0.218 52.891 53.050 0.099 0.000 0.879 217 N CB 0.230 38.755 38.487 0.063 0.000 1.167 217 N HN -0.008 nan 8.380 nan 0.000 0.515 218 F N 1.893 121.868 119.950 0.042 0.000 2.115 218 F HA -0.285 4.238 4.527 -0.007 0.000 0.300 218 F C 1.645 177.516 175.800 0.118 0.000 1.092 218 F CA 1.891 59.928 58.000 0.061 0.000 1.245 218 F CB 0.033 39.043 39.000 0.018 0.000 0.995 218 F HN 0.072 nan 8.300 nan 0.000 0.481 219 D N 0.017 120.516 120.400 0.164 0.000 2.103 219 D HA -0.243 4.392 4.640 -0.008 0.000 0.190 219 D C 2.307 178.620 176.300 0.022 0.000 0.997 219 D CA 1.829 55.897 54.000 0.114 0.000 0.833 219 D CB -0.494 40.404 40.800 0.163 0.000 0.961 219 D HN 0.194 nan 8.370 nan 0.000 0.447 220 R N 0.949 121.468 120.500 0.033 0.000 2.083 220 R HA -0.067 4.268 4.340 -0.008 0.000 0.237 220 R C 2.225 178.537 176.300 0.020 0.000 1.137 220 R CA 1.536 57.653 56.100 0.028 0.000 0.951 220 R CB -0.351 29.972 30.300 0.038 0.000 0.851 220 R HN 0.031 nan 8.270 nan 0.000 0.434 221 R N -1.130 119.369 120.500 -0.002 0.000 2.112 221 R HA -0.250 4.085 4.340 -0.008 0.000 0.242 221 R C 2.132 178.463 176.300 0.052 0.000 1.137 221 R CA 2.112 58.240 56.100 0.046 0.000 0.944 221 R CB -0.753 29.527 30.300 -0.033 0.000 0.857 221 R HN 0.386 nan 8.270 nan 0.000 0.435 222 Y N 1.630 121.690 120.300 -0.401 0.000 2.114 222 Y HA -0.255 4.291 4.550 -0.007 0.000 0.282 222 Y C 1.847 177.728 175.900 -0.032 0.000 1.165 222 Y CA 2.130 60.036 58.100 -0.323 0.000 1.148 222 Y CB -0.451 37.712 38.460 -0.494 0.000 0.972 222 Y HN 0.221 nan 8.280 nan 0.000 0.504 223 E N -0.839 119.289 120.200 -0.121 0.000 2.070 223 E HA -0.237 4.108 4.350 -0.008 0.000 0.197 223 E C 2.223 178.755 176.600 -0.113 0.000 1.004 223 E CA 2.110 58.418 56.400 -0.153 0.000 0.805 223 E CB -0.339 29.331 29.700 -0.051 0.000 0.744 223 E HN 0.346 nan 8.360 nan 0.000 0.451 224 V N 0.347 120.253 119.914 -0.014 0.000 2.427 224 V HA -0.255 3.860 4.120 -0.008 0.000 0.248 224 V C 1.940 177.954 176.094 -0.135 0.000 1.051 224 V CA 1.820 64.124 62.300 0.007 0.000 1.048 224 V CB -0.568 31.355 31.823 0.168 0.000 0.666 224 V HN 0.340 nan 8.190 nan 0.000 0.456 225 Y N 1.194 121.333 120.300 -0.267 0.000 2.097 225 Y HA -0.283 4.263 4.550 -0.007 0.000 0.282 225 Y C 2.806 178.481 175.900 -0.376 0.000 1.152 225 Y CA 2.015 59.844 58.100 -0.451 0.000 1.136 225 Y CB -0.177 38.172 38.460 -0.184 0.000 0.975 225 Y HN 0.051 nan 8.280 nan 0.000 0.498 226 R N 0.233 120.631 120.500 -0.171 0.000 2.094 226 R HA -0.253 4.083 4.340 -0.008 0.000 0.239 226 R C 2.337 178.543 176.300 -0.156 0.000 1.137 226 R CA 1.652 57.644 56.100 -0.181 0.000 0.943 226 R CB -0.760 29.391 30.300 -0.249 0.000 0.850 226 R HN 0.521 nan 8.270 nan 0.000 0.433 227 N N 0.886 119.512 118.700 -0.124 0.000 2.037 227 N HA -0.215 4.520 4.740 -0.008 0.000 0.196 227 N C 1.916 177.387 175.510 -0.064 0.000 1.034 227 N CA 1.565 54.588 53.050 -0.045 0.000 0.861 227 N CB -0.095 38.412 38.487 0.034 0.000 1.039 227 N HN 0.150 nan 8.380 nan 0.000 0.427 228 L N 1.022 122.142 121.223 -0.171 0.000 2.079 228 L HA -0.163 4.172 4.340 -0.008 0.000 0.210 228 L C 2.570 179.370 176.870 -0.117 0.000 1.081 228 L CA 1.068 55.790 54.840 -0.197 0.000 0.752 228 L CB -0.256 41.506 42.059 -0.494 0.000 0.896 228 L HN 0.112 nan 8.230 nan 0.000 0.433 229 K N 0.075 120.280 120.400 -0.325 0.000 2.057 229 K HA -0.172 4.143 4.320 -0.008 0.000 0.206 229 K C 1.975 178.527 176.600 -0.079 0.000 1.050 229 K CA 1.246 57.357 56.287 -0.293 0.000 0.935 229 K CB -0.268 31.878 32.500 -0.590 0.000 0.715 229 K HN 0.321 nan 8.250 nan 0.000 0.439 230 E N 0.610 120.787 120.200 -0.038 0.000 2.118 230 E HA -0.161 4.184 4.350 -0.008 0.000 0.195 230 E C 1.726 178.320 176.600 -0.009 0.000 0.992 230 E CA 1.197 57.603 56.400 0.011 0.000 0.804 230 E CB 0.020 29.730 29.700 0.016 0.000 0.741 230 E HN 0.191 nan 8.360 nan 0.000 0.458 231 R N -1.016 119.480 120.500 -0.005 0.000 2.313 231 R HA 0.094 4.429 4.340 -0.008 0.000 0.199 231 R C 0.775 176.955 176.300 -0.199 0.000 0.958 231 R CA 0.523 56.602 56.100 -0.034 0.000 1.047 231 R CB 0.501 30.846 30.300 0.076 0.000 0.955 231 R HN 0.215 nan 8.270 nan 0.000 0.481 232 G N 0.380 109.080 108.800 -0.167 0.000 2.164 232 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.212 232 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.212 232 G C -0.255 174.428 174.900 -0.361 0.000 1.031 232 G CA -0.580 44.374 45.100 -0.244 0.000 0.730 232 G HN 0.163 nan 8.290 nan 0.000 0.501 233 F N -0.658 119.222 119.950 -0.116 0.000 2.432 233 F HA 0.638 5.160 4.527 -0.008 0.000 0.329 233 F C 0.783 176.505 175.800 -0.129 0.000 1.076 233 F CA -1.061 56.878 58.000 -0.102 0.000 1.018 233 F CB 1.972 40.886 39.000 -0.144 0.000 1.201 233 F HN -0.038 nan 8.300 nan 0.000 0.489 234 V N 3.823 123.846 119.914 0.181 0.000 2.385 234 V HA 0.309 4.424 4.120 -0.008 0.000 0.269 234 V C -0.436 175.739 176.094 0.135 0.000 1.043 234 V CA -0.527 61.811 62.300 0.064 0.000 0.906 234 V CB 0.964 32.819 31.823 0.053 0.000 0.995 234 V HN 0.464 nan 8.190 nan 0.000 0.467 235 V N 6.660 126.530 119.914 -0.072 0.000 2.384 235 V HA 0.633 4.748 4.120 -0.008 0.000 0.287 235 V C -0.046 176.156 176.094 0.181 0.000 1.020 235 V CA -0.793 61.472 62.300 -0.058 0.000 0.850 235 V CB 1.566 33.036 31.823 -0.587 0.000 0.987 235 V HN 0.745 nan 8.190 nan 0.000 0.436 236 K N 1.324 121.918 120.400 0.324 0.000 2.480 236 K HA 0.490 4.806 4.320 -0.008 0.000 0.258 236 K C -0.163 176.681 176.600 0.406 0.000 0.990 236 K CA -0.792 55.702 56.287 0.344 0.000 0.857 236 K CB 1.986 34.681 32.500 0.325 0.000 1.384 236 K HN 0.630 nan 8.250 nan 0.000 0.446 237 T N -0.320 114.433 114.554 0.331 0.000 2.934 237 T HA 0.136 4.481 4.350 -0.008 0.000 0.306 237 T C 1.071 175.944 174.700 0.288 0.000 1.042 237 T CA 0.532 62.800 62.100 0.280 0.000 1.145 237 T CB 0.083 69.080 68.868 0.215 0.000 0.982 237 T HN 0.607 nan 8.240 nan 0.000 0.544 238 G N 3.490 112.427 108.800 0.227 0.000 3.284 238 G HA2 0.095 4.050 3.960 -0.008 0.000 0.236 238 G HA3 0.095 4.050 3.960 -0.008 0.000 0.236 238 G C 0.873 175.875 174.900 0.170 0.000 1.158 238 G CA -0.263 44.982 45.100 0.241 0.000 0.774 238 G HN 0.799 nan 8.290 nan 0.000 0.545 239 F N 1.984 121.952 119.950 0.030 0.000 2.063 239 F HA -0.162 4.360 4.527 -0.008 0.000 0.298 239 F C 2.347 178.099 175.800 -0.080 0.000 1.109 239 F CA 1.837 59.824 58.000 -0.021 0.000 1.212 239 F CB 0.149 39.137 39.000 -0.020 0.000 0.973 239 F HN 0.077 nan 8.300 nan 0.000 0.480 240 K N -0.895 119.330 120.400 -0.292 0.000 2.442 240 K HA -0.093 4.222 4.320 -0.008 0.000 0.198 240 K C 0.576 176.724 176.600 -0.754 0.000 1.042 240 K CA 0.766 56.692 56.287 -0.602 0.000 0.958 240 K CB -0.374 31.775 32.500 -0.585 0.000 0.766 240 K HN 0.322 nan 8.250 nan 0.000 0.474 241 F N 0.105 119.974 119.950 -0.135 0.000 2.855 241 F HA 0.225 4.747 4.527 -0.007 0.000 0.317 241 F C 1.088 176.809 175.800 -0.131 0.000 1.169 241 F CA -0.575 57.364 58.000 -0.100 0.000 1.299 241 F CB 0.923 39.898 39.000 -0.041 0.000 0.962 241 F HN 0.019 nan 8.300 nan 0.000 0.506 242 G N 1.569 110.288 108.800 -0.136 0.000 2.380 242 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.298 242 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.298 242 G C 0.203 175.069 174.900 -0.055 0.000 0.989 242 G CA 0.844 45.859 45.100 -0.141 0.000 0.836 242 G HN 0.552 nan 8.290 nan 0.000 0.511 243 S N -2.672 113.019 115.700 -0.016 0.000 2.704 243 S HA 0.752 5.217 4.470 -0.008 0.000 0.296 243 S C 0.810 175.384 174.600 -0.042 0.000 1.138 243 S CA -0.243 57.943 58.200 -0.023 0.000 0.875 243 S CB 1.891 65.075 63.200 -0.026 0.000 1.151 243 S HN -0.026 nan 8.310 nan 0.000 0.500 244 E N 0.264 120.379 120.200 -0.142 0.000 2.015 244 E HA 0.146 4.491 4.350 -0.008 0.000 0.191 244 E C -0.223 176.061 176.600 -0.528 0.000 0.991 244 E CA 1.340 57.495 56.400 -0.408 0.000 0.802 244 E CB -0.197 29.122 29.700 -0.635 0.000 0.759 244 E HN 0.656 nan 8.360 nan 0.000 0.447 245 F N -0.242 119.755 119.950 0.077 0.000 2.618 245 F HA 0.423 4.946 4.527 -0.007 0.000 0.332 245 F C 0.377 176.220 175.800 0.073 0.000 1.061 245 F CA -1.313 56.742 58.000 0.091 0.000 0.974 245 F CB 1.239 40.269 39.000 0.049 0.000 1.310 245 F HN -0.251 nan 8.300 nan 0.000 0.491 246 R N 0.545 121.235 120.500 0.316 0.000 2.561 246 R HA 0.815 5.150 4.340 -0.008 0.000 0.297 246 R C -1.777 174.573 176.300 0.083 0.000 0.969 246 R CA -0.922 55.262 56.100 0.141 0.000 0.879 246 R CB 1.773 32.164 30.300 0.151 0.000 1.178 246 R HN 0.591 nan 8.270 nan 0.000 0.445 247 V N 0.483 120.360 119.914 -0.062 0.000 2.769 247 V HA 0.630 4.745 4.120 -0.008 0.000 0.312 247 V C -1.367 174.693 176.094 -0.056 0.000 1.061 247 V CA -0.954 61.340 62.300 -0.010 0.000 0.931 247 V CB 1.391 33.066 31.823 -0.248 0.000 1.010 247 V HN 0.723 nan 8.190 nan 0.000 0.433 248 Y N 2.737 123.140 120.300 0.170 0.000 2.377 248 Y HA 0.628 5.173 4.550 -0.009 0.000 0.339 248 Y C 1.410 177.449 175.900 0.231 0.000 1.011 248 Y CA -0.923 57.256 58.100 0.132 0.000 1.093 248 Y CB 2.153 40.656 38.460 0.071 0.000 1.201 248 Y HN 0.573 nan 8.280 nan 0.000 0.455 249 R N 1.223 121.880 120.500 0.262 0.000 2.153 249 R HA 0.004 4.339 4.340 -0.008 0.000 0.218 249 R C -0.031 176.256 176.300 -0.022 0.000 1.072 249 R CA 0.817 56.964 56.100 0.078 0.000 0.990 249 R CB 0.311 30.625 30.300 0.023 0.000 0.889 249 R HN 0.591 nan 8.270 nan 0.000 0.452 250 K N -0.251 120.177 120.400 0.046 0.000 2.557 250 K HA 0.258 4.573 4.320 -0.008 0.000 0.261 250 K C -1.872 174.722 176.600 -0.010 0.000 0.932 250 K CA -0.474 55.811 56.287 -0.003 0.000 0.829 250 K CB 2.340 34.820 32.500 -0.034 0.000 1.358 250 K HN -0.223 nan 8.250 nan 0.000 0.430 251 V N 3.883 123.755 119.914 -0.071 0.000 2.525 251 V HA 0.288 4.403 4.120 -0.008 0.000 0.299 251 V C -0.014 175.987 176.094 -0.156 0.000 1.034 251 V CA -0.444 61.751 62.300 -0.175 0.000 0.863 251 V CB 1.500 33.124 31.823 -0.332 0.000 0.999 251 V HN 0.980 nan 8.190 nan 0.000 0.423 252 E N 2.002 122.106 120.200 -0.160 0.000 2.152 252 E HA 0.113 4.458 4.350 -0.008 0.000 0.195 252 E C 0.763 177.260 176.600 -0.171 0.000 0.934 252 E CA 0.529 56.846 56.400 -0.137 0.000 0.869 252 E CB 0.745 30.386 29.700 -0.098 0.000 0.842 252 E HN 0.674 nan 8.360 nan 0.000 0.472 253 S N -0.033 115.557 115.700 -0.184 0.000 2.454 253 S HA 0.220 4.685 4.470 -0.008 0.000 0.306 253 S C 0.858 175.296 174.600 -0.271 0.000 1.100 253 S CA -0.755 57.330 58.200 -0.193 0.000 1.087 253 S CB 2.046 65.163 63.200 -0.138 0.000 1.019 253 S HN -0.048 nan 8.310 nan 0.000 0.480 254 V N 3.097 122.833 119.914 -0.296 0.000 2.515 254 V HA -0.104 4.011 4.120 -0.008 0.000 0.250 254 V C 1.635 177.573 176.094 -0.261 0.000 1.058 254 V CA 2.191 64.255 62.300 -0.394 0.000 1.064 254 V CB -0.834 30.767 31.823 -0.370 0.000 0.675 254 V HN 0.868 nan 8.190 nan 0.000 0.461 255 D N -0.628 119.678 120.400 -0.157 0.000 2.194 255 D HA -0.055 4.580 4.640 -0.008 0.000 0.204 255 D C 0.936 177.175 176.300 -0.102 0.000 0.964 255 D CA 0.902 54.847 54.000 -0.091 0.000 0.846 255 D CB -0.047 40.721 40.800 -0.054 0.000 0.962 255 D HN 0.343 nan 8.370 nan 0.000 0.490 256 D N 1.005 121.328 120.400 -0.129 0.000 2.622 256 D HA 0.080 4.715 4.640 -0.008 0.000 0.262 256 D C -0.425 175.768 176.300 -0.178 0.000 1.189 256 D CA -0.245 53.679 54.000 -0.128 0.000 0.985 256 D CB 0.491 41.233 40.800 -0.096 0.000 0.994 256 D HN 0.077 nan 8.370 nan 0.000 0.513 257 L N 3.685 124.777 121.223 -0.217 0.000 2.385 257 L HA 0.246 4.581 4.340 -0.008 0.000 0.281 257 L C -1.982 174.753 176.870 -0.224 0.000 1.106 257 L CA -0.831 53.837 54.840 -0.286 0.000 0.856 257 L CB 0.648 42.500 42.059 -0.345 0.000 1.186 257 L HN -0.010 nan 8.230 nan 0.000 0.453 258 P HA 0.098 nan 4.420 nan 0.000 0.271 258 P C -0.564 176.723 177.300 -0.022 0.000 1.218 258 P CA -0.210 62.830 63.100 -0.101 0.000 0.780 258 P CB 0.397 32.092 31.700 -0.008 0.000 0.901 259 H N 0.421 119.509 119.070 0.029 0.000 3.004 259 H HA 0.045 4.596 4.556 -0.009 0.000 0.316 259 H C 0.969 176.191 175.328 -0.177 0.000 1.014 259 H CA 0.286 56.313 56.048 -0.036 0.000 1.454 259 H CB 0.212 29.929 29.762 -0.075 0.000 1.472 259 H HN 0.454 nan 8.280 nan 0.000 0.571 260 S N 2.569 118.066 115.700 -0.338 0.000 2.549 260 S HA -0.014 4.451 4.470 -0.008 0.000 0.286 260 S C 1.089 175.431 174.600 -0.431 0.000 1.314 260 S CA -0.341 57.381 58.200 -0.796 0.000 1.062 260 S CB 0.856 63.317 63.200 -1.231 0.000 0.865 260 S HN 0.751 nan 8.310 nan 0.000 0.498 261 E N 1.760 121.705 120.200 -0.424 0.000 2.251 261 E HA 0.086 4.431 4.350 -0.008 0.000 0.194 261 E C -0.606 175.711 176.600 -0.471 0.000 0.964 261 E CA 0.172 56.293 56.400 -0.465 0.000 0.868 261 E CB -0.121 29.223 29.700 -0.593 0.000 0.828 261 E HN 0.755 nan 8.360 nan 0.000 0.481 262 Y N 1.063 121.254 120.300 -0.182 0.000 2.446 262 Y HA 0.477 5.021 4.550 -0.009 0.000 0.338 262 Y C -0.062 175.722 175.900 -0.193 0.000 1.055 262 Y CA -1.159 56.830 58.100 -0.185 0.000 1.101 262 Y CB 1.301 39.624 38.460 -0.229 0.000 1.221 262 Y HN -0.111 nan 8.280 nan 0.000 0.460 263 L N 3.507 124.736 121.223 0.009 0.000 2.317 263 L HA 0.769 5.104 4.340 -0.008 0.000 0.281 263 L C -0.602 176.231 176.870 -0.063 0.000 1.024 263 L CA -1.143 53.684 54.840 -0.021 0.000 0.810 263 L CB 1.721 43.749 42.059 -0.052 0.000 1.240 263 L HN 0.455 nan 8.230 nan 0.000 0.427 264 V N 1.484 121.392 119.914 -0.009 0.000 2.588 264 V HA 0.543 4.658 4.120 -0.008 0.000 0.304 264 V C -1.017 175.055 176.094 -0.036 0.000 1.042 264 V CA -0.295 61.982 62.300 -0.038 0.000 0.877 264 V CB 2.109 33.970 31.823 0.062 0.000 0.996 264 V HN 0.694 nan 8.190 nan 0.000 0.425 265 D N 4.179 124.478 120.400 -0.168 0.000 2.440 265 D HA 0.586 5.221 4.640 -0.008 0.000 0.258 265 D C -0.374 175.993 176.300 0.111 0.000 1.092 265 D CA -0.082 53.897 54.000 -0.036 0.000 1.016 265 D CB 1.873 42.673 40.800 -0.000 0.000 1.141 265 D HN 0.625 nan 8.370 nan 0.000 0.552 266 I N 1.366 122.011 120.570 0.125 0.000 2.359 266 I HA 0.332 4.497 4.170 -0.008 0.000 0.284 266 I C 0.605 176.811 176.117 0.149 0.000 1.018 266 I CA -0.451 60.932 61.300 0.139 0.000 1.173 266 I CB 1.637 39.696 38.000 0.097 0.000 1.326 266 I HN 0.356 nan 8.210 nan 0.000 0.462 267 A N 3.559 126.492 122.820 0.188 0.000 1.973 267 A HA 0.084 4.399 4.320 -0.008 0.000 0.210 267 A C 1.022 178.653 177.584 0.079 0.000 1.200 267 A CA 0.396 52.504 52.037 0.118 0.000 0.707 267 A CB -0.049 18.994 19.000 0.072 0.000 0.862 267 A HN 0.735 nan 8.150 nan 0.000 0.461 268 D N -0.303 120.169 120.400 0.120 0.000 3.470 268 D HA -0.244 4.392 4.640 -0.008 0.000 0.161 268 D C 1.255 177.602 176.300 0.077 0.000 1.030 268 D CA 2.431 56.501 54.000 0.116 0.000 0.977 268 D CB -1.239 39.600 40.800 0.066 0.000 0.484 268 D HN 0.633 nan 8.370 nan 0.000 0.467 269 S N 0.222 115.951 115.700 0.048 0.000 2.631 269 S HA 0.110 4.575 4.470 -0.008 0.000 0.217 269 S C 0.760 175.354 174.600 -0.010 0.000 0.958 269 S CA -0.069 58.142 58.200 0.018 0.000 0.920 269 S CB 0.126 63.341 63.200 0.024 0.000 0.776 269 S HN 0.291 nan 8.310 nan 0.000 0.517 270 R N 1.672 122.166 120.500 -0.010 0.000 2.623 270 R HA 0.167 4.502 4.340 -0.008 0.000 0.271 270 R C -0.243 176.022 176.300 -0.058 0.000 1.043 270 R CA -0.074 56.010 56.100 -0.025 0.000 1.083 270 R CB 0.225 30.516 30.300 -0.015 0.000 0.974 270 R HN 0.244 nan 8.270 nan 0.000 0.436 271 E N 2.988 123.155 120.200 -0.056 0.000 2.070 271 E HA 0.081 4.427 4.350 -0.008 0.000 0.282 271 E C -0.501 176.041 176.600 -0.095 0.000 1.104 271 E CA -0.095 56.261 56.400 -0.073 0.000 0.876 271 E CB 0.238 29.906 29.700 -0.054 0.000 1.055 271 E HN 0.261 nan 8.360 nan 0.000 0.401 272 I N 4.943 125.428 120.570 -0.142 0.000 2.325 272 I HA 0.205 4.370 4.170 -0.008 0.000 0.291 272 I C 0.786 176.791 176.117 -0.186 0.000 1.019 272 I CA -0.437 60.754 61.300 -0.183 0.000 1.302 272 I CB 0.831 38.654 38.000 -0.295 0.000 1.401 272 I HN 0.355 nan 8.210 nan 0.000 0.485 273 R N 4.373 124.786 120.500 -0.146 0.000 2.480 273 R HA -0.030 4.306 4.340 -0.008 0.000 0.303 273 R C 1.062 177.251 176.300 -0.184 0.000 0.985 273 R CA -0.419 55.601 56.100 -0.134 0.000 1.051 273 R CB 0.672 30.916 30.300 -0.094 0.000 0.935 273 R HN 0.427 nan 8.270 nan 0.000 0.410 274 L N 5.171 126.283 121.223 -0.185 0.000 2.187 274 L HA -0.203 4.132 4.340 -0.008 0.000 0.213 274 L C 1.958 178.698 176.870 -0.216 0.000 1.100 274 L CA 1.507 56.204 54.840 -0.239 0.000 0.765 274 L CB -0.709 41.244 42.059 -0.178 0.000 0.904 274 L HN 0.712 nan 8.230 nan 0.000 0.437 275 I N -1.217 119.272 120.570 -0.136 0.000 2.252 275 I HA -0.260 3.905 4.170 -0.008 0.000 0.245 275 I C 1.846 177.907 176.117 -0.094 0.000 1.102 275 I CA 1.457 62.703 61.300 -0.091 0.000 1.385 275 I CB -0.245 37.721 38.000 -0.058 0.000 1.064 275 I HN 0.237 nan 8.210 nan 0.000 0.414 276 D N 1.220 121.558 120.400 -0.104 0.000 2.123 276 D HA -0.234 4.401 4.640 -0.008 0.000 0.196 276 D C 2.110 178.348 176.300 -0.103 0.000 0.992 276 D CA 1.404 55.355 54.000 -0.081 0.000 0.833 276 D CB -0.447 40.309 40.800 -0.073 0.000 0.954 276 D HN 0.377 nan 8.370 nan 0.000 0.455 277 L N 1.236 122.322 121.223 -0.229 0.000 1.971 277 L HA -0.237 4.099 4.340 -0.008 0.000 0.215 277 L C 2.295 179.024 176.870 -0.234 0.000 1.072 277 L CA 2.489 57.122 54.840 -0.344 0.000 0.758 277 L CB -0.691 40.928 42.059 -0.733 0.000 0.889 277 L HN 0.012 nan 8.230 nan 0.000 0.433 278 A N -0.622 122.061 122.820 -0.229 0.000 1.986 278 A HA -0.317 3.999 4.320 -0.008 0.000 0.220 278 A C 2.394 180.026 177.584 0.080 0.000 1.171 278 A CA 2.111 54.176 52.037 0.046 0.000 0.640 278 A CB -0.746 18.350 19.000 0.160 0.000 0.811 278 A HN 0.590 nan 8.150 nan 0.000 0.451 279 R N -0.287 120.225 120.500 0.020 0.000 2.070 279 R HA -0.067 4.268 4.340 -0.008 0.000 0.232 279 R C 2.350 178.677 176.300 0.044 0.000 1.138 279 R CA 1.885 58.002 56.100 0.028 0.000 0.936 279 R CB -0.660 29.643 30.300 0.005 0.000 0.839 279 R HN 0.391 nan 8.270 nan 0.000 0.429 280 A N 0.119 122.967 122.820 0.046 0.000 1.849 280 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 280 A C 2.352 179.980 177.584 0.074 0.000 1.202 280 A CA 2.119 54.191 52.037 0.059 0.000 0.629 280 A CB -1.110 17.962 19.000 0.121 0.000 0.834 280 A HN 0.242 nan 8.150 nan 0.000 0.447 281 V N -0.002 119.985 119.914 0.121 0.000 2.278 281 V HA -0.326 3.790 4.120 -0.008 0.000 0.251 281 V C 2.699 178.885 176.094 0.153 0.000 1.062 281 V CA 2.633 65.043 62.300 0.183 0.000 1.038 281 V CB -0.876 31.145 31.823 0.328 0.000 0.646 281 V HN 0.661 nan 8.190 nan 0.000 0.447 282 R N -0.485 120.098 120.500 0.138 0.000 2.057 282 R HA -0.122 4.213 4.340 -0.008 0.000 0.229 282 R C 2.306 178.644 176.300 0.064 0.000 1.136 282 R CA 1.627 57.788 56.100 0.102 0.000 0.952 282 R CB -0.402 29.952 30.300 0.090 0.000 0.848 282 R HN 0.434 nan 8.270 nan 0.000 0.430 283 L N 0.878 122.135 121.223 0.056 0.000 2.043 283 L HA -0.132 4.203 4.340 -0.008 0.000 0.212 283 L C 2.226 179.118 176.870 0.036 0.000 1.075 283 L CA 2.250 57.120 54.840 0.050 0.000 0.752 283 L CB -0.727 41.364 42.059 0.053 0.000 0.891 283 L HN 0.280 nan 8.230 nan 0.000 0.432 284 A N -1.128 121.707 122.820 0.025 0.000 1.892 284 A HA -0.318 3.997 4.320 -0.008 0.000 0.218 284 A C 2.288 179.855 177.584 -0.028 0.000 1.188 284 A CA 2.025 54.050 52.037 -0.020 0.000 0.631 284 A CB -0.755 18.244 19.000 -0.000 0.000 0.822 284 A HN 0.591 nan 8.150 nan 0.000 0.447 285 Q N -0.190 119.622 119.800 0.019 0.000 2.119 285 Q HA -0.128 4.207 4.340 -0.008 0.000 0.201 285 Q C 1.805 177.798 176.000 -0.011 0.000 0.972 285 Q CA 1.791 57.604 55.803 0.016 0.000 0.847 285 Q CB -0.238 28.529 28.738 0.048 0.000 0.903 285 Q HN 0.693 nan 8.270 nan 0.000 0.433 286 N N -0.799 117.901 118.700 0.000 0.000 2.166 286 N HA -0.121 4.614 4.740 -0.008 0.000 0.186 286 N C 1.115 176.612 175.510 -0.022 0.000 1.019 286 N CA 1.448 54.498 53.050 -0.000 0.000 0.856 286 N CB -0.069 38.432 38.487 0.023 0.000 0.993 286 N HN 0.329 nan 8.380 nan 0.000 0.426 287 V N -2.326 117.555 119.914 -0.054 0.000 3.331 287 V HA 0.389 4.505 4.120 -0.008 0.000 0.332 287 V C 0.637 176.614 176.094 -0.196 0.000 1.341 287 V CA -0.321 61.910 62.300 -0.116 0.000 1.218 287 V CB -0.787 30.934 31.823 -0.171 0.000 1.152 287 V HN 0.238 nan 8.190 nan 0.000 0.445 288 R N 0.283 120.697 120.500 -0.143 0.000 3.531 288 R HA -0.155 4.180 4.340 -0.008 0.000 0.280 288 R C -0.326 175.875 176.300 -0.165 0.000 1.130 288 R CA 1.091 57.103 56.100 -0.146 0.000 0.757 288 R CB -1.194 28.998 30.300 -0.180 0.000 1.218 288 R HN 0.804 nan 8.270 nan 0.000 0.454 289 K N 0.121 120.428 120.400 -0.155 0.000 2.400 289 K HA 0.536 4.851 4.320 -0.008 0.000 0.246 289 K C -0.511 176.064 176.600 -0.042 0.000 0.995 289 K CA -1.072 55.125 56.287 -0.151 0.000 0.840 289 K CB 1.748 34.101 32.500 -0.245 0.000 1.293 289 K HN 0.008 nan 8.250 nan 0.000 0.445 290 R N 0.860 121.379 120.500 0.032 0.000 2.514 290 R HA 0.323 4.658 4.340 -0.008 0.000 0.301 290 R C -0.727 175.650 176.300 0.129 0.000 0.962 290 R CA -0.924 55.262 56.100 0.143 0.000 0.882 290 R CB 1.310 31.766 30.300 0.259 0.000 1.143 290 R HN 0.424 nan 8.270 nan 0.000 0.452 291 M N 4.695 124.352 119.600 0.094 0.000 2.105 291 M HA 0.199 4.674 4.480 -0.008 0.000 0.350 291 M C -0.979 175.276 176.300 -0.075 0.000 1.308 291 M CA -0.434 54.846 55.300 -0.033 0.000 1.108 291 M CB 0.920 33.523 32.600 0.006 0.000 1.622 291 M HN 0.426 nan 8.290 nan 0.000 0.468 292 V N 3.456 123.221 119.914 -0.248 0.000 2.864 292 V HA 0.761 4.876 4.120 -0.008 0.000 0.314 292 V C -1.527 174.368 176.094 -0.333 0.000 1.073 292 V CA -0.713 61.491 62.300 -0.159 0.000 0.956 292 V CB 1.956 33.653 31.823 -0.210 0.000 1.023 292 V HN 0.688 nan 8.190 nan 0.000 0.435 293 F N 2.740 122.776 119.950 0.144 0.000 2.493 293 F HA 0.838 5.360 4.527 -0.009 0.000 0.329 293 F C 0.723 176.630 175.800 0.177 0.000 1.126 293 F CA -0.296 57.790 58.000 0.144 0.000 0.937 293 F CB 1.877 40.946 39.000 0.116 0.000 1.146 293 F HN 0.916 nan 8.300 nan 0.000 0.442 294 A N 3.688 126.655 122.820 0.245 0.000 2.425 294 A HA 0.538 4.853 4.320 -0.008 0.000 0.249 294 A C -1.300 176.353 177.584 0.115 0.000 1.084 294 A CA -0.172 51.830 52.037 -0.057 0.000 0.781 294 A CB -0.225 18.741 19.000 -0.057 0.000 1.019 294 A HN 0.840 nan 8.150 nan 0.000 0.490 295 Y N 0.247 120.407 120.300 -0.234 0.000 2.362 295 Y HA 0.551 5.095 4.550 -0.009 0.000 0.326 295 Y C 0.618 176.411 175.900 -0.178 0.000 1.083 295 Y CA -0.601 57.419 58.100 -0.133 0.000 1.073 295 Y CB 0.382 38.803 38.460 -0.065 0.000 1.211 295 Y HN 1.747 nan 8.280 nan 0.000 0.433 296 G N 3.699 112.398 108.800 -0.169 0.000 2.651 296 G HA2 -0.405 3.550 3.960 -0.008 0.000 0.315 296 G HA3 -0.405 3.550 3.960 -0.008 0.000 0.315 296 G C 0.447 175.151 174.900 -0.326 0.000 1.258 296 G CA 0.822 45.795 45.100 -0.213 0.000 1.002 296 G HN 0.820 nan 8.290 nan 0.000 0.551 297 K N 1.654 121.858 120.400 -0.326 0.000 2.437 297 K HA 0.183 4.498 4.320 -0.008 0.000 0.198 297 K C 0.311 176.664 176.600 -0.412 0.000 1.024 297 K CA 0.014 56.127 56.287 -0.290 0.000 1.148 297 K CB 0.034 32.450 32.500 -0.140 0.000 0.860 297 K HN 0.383 nan 8.250 nan 0.000 0.515 298 N N -0.165 118.090 118.700 -0.742 0.000 2.457 298 N HA 0.329 5.064 4.740 -0.008 0.000 0.290 298 N C -1.038 173.929 175.510 -0.906 0.000 1.232 298 N CA -0.400 52.215 53.050 -0.726 0.000 0.852 298 N CB 1.007 38.912 38.487 -0.970 0.000 1.313 298 N HN -0.140 nan 8.380 nan 0.000 0.522 299 Y N -0.298 119.915 120.300 -0.145 0.000 2.524 299 Y HA 0.585 5.130 4.550 -0.009 0.000 0.347 299 Y C -0.726 175.265 175.900 0.152 0.000 1.005 299 Y CA -0.942 57.182 58.100 0.040 0.000 1.025 299 Y CB 1.895 40.291 38.460 -0.107 0.000 1.275 299 Y HN 0.280 nan 8.280 nan 0.000 0.460 300 L N 2.301 123.721 121.223 0.328 0.000 2.422 300 L HA 0.759 5.094 4.340 -0.008 0.000 0.264 300 L C -1.387 175.531 176.870 0.080 0.000 0.984 300 L CA -0.789 54.135 54.840 0.140 0.000 0.819 300 L CB 1.905 44.034 42.059 0.116 0.000 1.330 300 L HN 0.879 nan 8.230 nan 0.000 0.410 301 C N 3.936 123.087 119.300 -0.248 0.000 2.456 301 C HA 0.780 5.235 4.460 -0.008 0.000 0.325 301 C C -0.950 173.910 174.990 -0.216 0.000 1.217 301 C CA -0.614 58.258 59.018 -0.244 0.000 1.687 301 C CB 0.441 27.733 27.740 -0.747 0.000 2.270 301 C HN 0.627 nan 8.230 nan 0.000 0.499 302 F N 3.274 123.307 119.950 0.137 0.000 2.532 302 F HA 0.588 5.111 4.527 -0.005 0.000 0.321 302 F C 0.116 176.107 175.800 0.319 0.000 1.089 302 F CA -0.402 57.747 58.000 0.250 0.000 0.926 302 F CB 1.455 40.592 39.000 0.229 0.000 1.168 302 F HN 0.578 nan 8.300 nan 0.000 0.459 303 E N 3.648 124.168 120.200 0.533 0.000 2.260 303 E HA 0.224 4.569 4.350 -0.008 0.000 0.266 303 E C -0.902 175.897 176.600 0.331 0.000 0.887 303 E CA -0.887 55.754 56.400 0.400 0.000 0.777 303 E CB 1.595 31.496 29.700 0.335 0.000 1.205 303 E HN 0.595 nan 8.360 nan 0.000 0.414 304 R N 3.260 123.916 120.500 0.261 0.000 2.537 304 R HA 0.196 4.531 4.340 -0.008 0.000 0.280 304 R C -0.441 175.858 176.300 -0.000 0.000 1.058 304 R CA 0.220 56.330 56.100 0.017 0.000 1.057 304 R CB 0.398 30.674 30.300 -0.040 0.000 0.973 304 R HN 0.396 nan 8.270 nan 0.000 0.438 305 V N 0.743 120.632 119.914 -0.040 0.000 3.130 305 V HA 0.384 4.499 4.120 -0.008 0.000 0.310 305 V C 0.893 177.005 176.094 0.031 0.000 1.158 305 V CA -1.021 61.281 62.300 0.002 0.000 1.029 305 V CB 2.092 33.919 31.823 0.007 0.000 1.057 305 V HN 0.729 nan 8.190 nan 0.000 0.436 306 K N 0.239 120.652 120.400 0.021 0.000 2.057 306 K HA 0.239 4.554 4.320 -0.008 0.000 0.206 306 K C 0.338 176.973 176.600 0.059 0.000 1.050 306 K CA 1.865 58.177 56.287 0.042 0.000 0.935 306 K CB 0.280 32.784 32.500 0.007 0.000 0.715 306 K HN 0.543 nan 8.250 nan 0.000 0.439 307 V N 0.000 119.879 119.914 -0.059 0.000 2.409 307 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 307 V CA 0.000 62.127 62.300 -0.288 0.000 1.235 307 V CB 0.000 31.658 31.823 -0.274 0.000 1.184 307 V HN 0.000 nan 8.190 nan 0.000 0.556