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 1i2p_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVAATGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 3 D N 0.199 120.597 120.400 -0.003 0.000 2.348 3 D HA 0.381 5.024 4.640 0.005 0.000 0.249 3 D C 0.768 177.064 176.300 -0.007 0.000 1.110 3 D CA -0.650 53.349 54.000 -0.001 0.000 0.967 3 D CB 1.646 42.450 40.800 0.007 0.000 1.139 3 D HN 0.479 nan 8.370 nan 0.000 0.466 4 K N -0.010 120.384 120.400 -0.009 0.000 2.032 4 K HA -0.047 4.276 4.320 0.005 0.000 0.209 4 K C 1.929 178.514 176.600 -0.025 0.000 1.048 4 K CA 0.691 56.969 56.287 -0.015 0.000 0.927 4 K CB -0.469 32.017 32.500 -0.023 0.000 0.712 4 K HN 0.413 nan 8.250 nan 0.000 0.441 5 L N 0.424 121.631 121.223 -0.026 0.000 1.989 5 L HA -0.280 4.063 4.340 0.005 0.000 0.211 5 L C 1.869 178.723 176.870 -0.027 0.000 1.071 5 L CA 1.881 56.702 54.840 -0.031 0.000 0.749 5 L CB -0.565 41.489 42.059 -0.009 0.000 0.890 5 L HN 0.320 nan 8.230 nan 0.000 0.431 6 T N -1.405 113.137 114.554 -0.019 0.000 2.759 6 T HA -0.210 4.144 4.350 0.005 0.000 0.269 6 T C 2.056 176.716 174.700 -0.067 0.000 1.042 6 T CA 1.673 63.754 62.100 -0.032 0.000 1.140 6 T CB -0.153 68.701 68.868 -0.023 0.000 0.864 6 T HN 0.346 nan 8.240 nan 0.000 0.455 7 S N 0.664 116.326 115.700 -0.063 0.000 2.368 7 S HA -0.048 4.426 4.470 0.005 0.000 0.224 7 S C 1.982 176.493 174.600 -0.149 0.000 1.029 7 S CA 0.791 58.932 58.200 -0.099 0.000 0.988 7 S CB -0.454 62.726 63.200 -0.032 0.000 0.838 7 S HN 0.343 nan 8.310 nan 0.000 0.462 8 L N 2.212 123.400 121.223 -0.058 0.000 2.079 8 L HA 0.017 4.360 4.340 0.005 0.000 0.210 8 L C 2.271 179.102 176.870 -0.066 0.000 1.081 8 L CA 1.717 56.551 54.840 -0.009 0.000 0.752 8 L CB -0.562 41.489 42.059 -0.013 0.000 0.896 8 L HN 0.232 nan 8.230 nan 0.000 0.433 9 R N -0.828 119.617 120.500 -0.091 0.000 2.249 9 R HA -0.170 4.173 4.340 0.005 0.000 0.230 9 R C 2.058 178.275 176.300 -0.138 0.000 1.121 9 R CA 1.342 57.393 56.100 -0.081 0.000 0.997 9 R CB -0.307 29.957 30.300 -0.059 0.000 0.867 9 R HN 0.633 nan 8.270 nan 0.000 0.465 10 Q N -0.935 118.682 119.800 -0.306 0.000 2.172 10 Q HA -0.127 4.216 4.340 0.005 0.000 0.200 10 Q C 0.792 176.597 176.000 -0.325 0.000 0.964 10 Q CA 1.258 56.812 55.803 -0.415 0.000 0.855 10 Q CB 0.173 28.467 28.738 -0.741 0.000 0.918 10 Q HN 0.483 nan 8.270 nan 0.000 0.444 11 Y N -0.875 119.423 120.300 -0.004 0.000 2.535 11 Y HA 0.273 4.826 4.550 0.006 0.000 0.266 11 Y C 0.588 176.490 175.900 0.004 0.000 1.088 11 Y CA 0.031 58.131 58.100 -0.000 0.000 1.285 11 Y CB 0.760 39.211 38.460 -0.014 0.000 1.166 11 Y HN -0.218 nan 8.280 nan 0.000 0.525 12 T N 0.216 114.849 114.554 0.132 0.000 2.886 12 T HA 0.327 4.681 4.350 0.005 0.000 0.292 12 T C -0.368 174.358 174.700 0.043 0.000 1.012 12 T CA -0.750 61.400 62.100 0.083 0.000 0.982 12 T CB 1.860 70.765 68.868 0.062 0.000 1.018 12 T HN -0.193 nan 8.240 nan 0.000 0.451 13 T N 2.710 117.293 114.554 0.048 0.000 2.779 13 T HA 0.304 4.657 4.350 0.005 0.000 0.296 13 T C 0.379 175.097 174.700 0.030 0.000 0.938 13 T CA -0.291 61.832 62.100 0.038 0.000 1.119 13 T CB 0.319 69.218 68.868 0.051 0.000 0.891 13 T HN 0.315 nan 8.240 nan 0.000 0.526 14 V N 5.205 125.130 119.914 0.018 0.000 2.498 14 V HA 0.344 4.468 4.120 0.005 0.000 0.279 14 V C 0.199 176.307 176.094 0.023 0.000 1.048 14 V CA -0.362 61.943 62.300 0.009 0.000 0.967 14 V CB 1.347 33.167 31.823 -0.003 0.000 0.988 14 V HN 0.648 nan 8.190 nan 0.000 0.473 15 V N 3.897 123.825 119.914 0.023 0.000 2.735 15 V HA 0.773 4.896 4.120 0.005 0.000 0.310 15 V C 0.174 176.284 176.094 0.028 0.000 1.061 15 V CA -0.728 61.592 62.300 0.033 0.000 0.913 15 V CB 2.023 33.872 31.823 0.042 0.000 1.005 15 V HN 0.955 nan 8.190 nan 0.000 0.428 16 A N 2.992 125.835 122.820 0.038 0.000 2.292 16 A HA 0.821 5.144 4.320 0.005 0.000 0.319 16 A C 0.263 177.871 177.584 0.040 0.000 1.206 16 A CA -0.214 51.846 52.037 0.039 0.000 0.835 16 A CB 0.997 20.042 19.000 0.074 0.000 1.164 16 A HN 1.377 nan 8.150 nan 0.000 0.505 17 A N 2.754 125.595 122.820 0.035 0.000 2.774 17 A HA 0.648 4.971 4.320 0.005 0.000 0.326 17 A C 0.180 177.790 177.584 0.043 0.000 1.478 17 A CA 0.221 52.278 52.037 0.033 0.000 1.099 17 A CB -0.346 18.669 19.000 0.024 0.000 1.148 17 A HN 1.491 nan 8.150 nan 0.000 0.519 18 T N -0.103 114.482 114.554 0.052 0.000 2.843 18 T HA 0.447 4.801 4.350 0.005 0.000 0.337 18 T C 0.557 175.303 174.700 0.077 0.000 1.754 18 T CA 0.319 62.457 62.100 0.063 0.000 1.052 18 T CB 0.636 69.546 68.868 0.070 0.000 1.588 18 T HN 0.835 nan 8.240 nan 0.000 0.493 19 G N 0.941 109.799 108.800 0.096 0.000 3.126 19 G HA2 0.241 4.204 3.960 0.005 0.000 0.224 19 G HA3 0.241 4.204 3.960 0.005 0.000 0.224 19 G C -0.028 175.006 174.900 0.223 0.000 1.142 19 G CA -0.033 45.152 45.100 0.142 0.000 0.759 19 G HN 0.666 nan 8.290 nan 0.000 0.550 20 D N 1.245 121.726 120.400 0.135 0.000 2.313 20 D HA 0.140 4.784 4.640 0.005 0.000 0.239 20 D C 2.057 178.421 176.300 0.107 0.000 1.142 20 D CA -0.759 53.291 54.000 0.083 0.000 0.847 20 D CB 0.646 41.444 40.800 -0.004 0.000 1.082 20 D HN 0.223 nan 8.370 nan 0.000 0.480 21 I N 1.661 122.327 120.570 0.159 0.000 2.567 21 I HA -0.139 4.035 4.170 0.005 0.000 0.257 21 I C 1.774 177.925 176.117 0.056 0.000 1.184 21 I CA 0.855 62.227 61.300 0.119 0.000 1.451 21 I CB -0.299 37.792 38.000 0.151 0.000 1.089 21 I HN 0.292 nan 8.210 nan 0.000 0.441 22 A N 1.756 124.590 122.820 0.025 0.000 1.940 22 A HA -0.065 4.258 4.320 0.005 0.000 0.219 22 A C 2.576 180.152 177.584 -0.015 0.000 1.176 22 A CA 1.996 54.028 52.037 -0.008 0.000 0.631 22 A CB -0.871 18.114 19.000 -0.025 0.000 0.814 22 A HN 0.613 nan 8.150 nan 0.000 0.446 23 A N -1.028 121.817 122.820 0.041 0.000 1.968 23 A HA -0.032 4.291 4.320 0.005 0.000 0.217 23 A C 2.083 179.723 177.584 0.093 0.000 1.169 23 A CA 1.688 53.789 52.037 0.108 0.000 0.638 23 A CB -0.421 18.707 19.000 0.213 0.000 0.812 23 A HN 0.433 nan 8.150 nan 0.000 0.446 24 M N 0.121 119.762 119.600 0.068 0.000 2.159 24 M HA -0.110 4.374 4.480 0.005 0.000 0.263 24 M C 1.752 178.056 176.300 0.007 0.000 1.063 24 M CA 1.534 56.868 55.300 0.058 0.000 1.110 24 M CB -1.241 31.390 32.600 0.051 0.000 1.374 24 M HN 0.403 nan 8.290 nan 0.000 0.411 25 K N 0.101 120.481 120.400 -0.032 0.000 2.155 25 K HA 0.021 4.345 4.320 0.005 0.000 0.203 25 K C 2.109 178.627 176.600 -0.136 0.000 1.052 25 K CA 0.812 57.061 56.287 -0.063 0.000 0.948 25 K CB -0.105 32.362 32.500 -0.054 0.000 0.728 25 K HN 0.272 nan 8.250 nan 0.000 0.448 26 L N -0.581 120.483 121.223 -0.265 0.000 2.095 26 L HA -0.104 4.240 4.340 0.005 0.000 0.204 26 L C 1.462 177.976 176.870 -0.593 0.000 1.080 26 L CA 1.145 55.669 54.840 -0.528 0.000 0.759 26 L CB -0.076 41.444 42.059 -0.899 0.000 0.914 26 L HN 0.169 nan 8.230 nan 0.000 0.439 27 Y N -1.328 118.972 120.300 -0.000 0.000 2.444 27 Y HA 0.192 4.745 4.550 0.006 0.000 0.249 27 Y C 0.548 176.446 175.900 -0.003 0.000 1.134 27 Y CA -1.008 57.090 58.100 -0.003 0.000 1.261 27 Y CB -0.198 38.260 38.460 -0.003 0.000 1.143 27 Y HN 0.076 nan 8.280 nan 0.000 0.523 28 Q N 1.355 121.204 119.800 0.081 0.000 2.437 28 Q HA -0.182 4.161 4.340 0.005 0.000 0.354 28 Q C -2.415 173.627 176.000 0.069 0.000 1.402 28 Q CA -0.125 55.711 55.803 0.055 0.000 1.020 28 Q CB -1.147 27.608 28.738 0.029 0.000 1.220 28 Q HN 0.325 nan 8.270 nan 0.000 0.368 29 P HA -0.070 nan 4.420 nan 0.000 0.276 29 P C 0.127 177.453 177.300 0.043 0.000 1.252 29 P CA -0.113 63.025 63.100 0.064 0.000 0.802 29 P CB 0.924 32.667 31.700 0.071 0.000 1.035 30 Q N 0.041 119.863 119.800 0.037 0.000 2.062 30 Q HA -0.041 4.303 4.340 0.005 0.000 0.196 30 Q C -0.082 175.934 176.000 0.028 0.000 0.967 30 Q CA 1.181 57.003 55.803 0.031 0.000 0.832 30 Q CB 0.252 29.010 28.738 0.034 0.000 0.899 30 Q HN 0.481 nan 8.270 nan 0.000 0.442 31 D N -1.350 119.069 120.400 0.032 0.000 2.497 31 D HA 0.618 5.262 4.640 0.005 0.000 0.243 31 D C -1.386 174.931 176.300 0.029 0.000 1.039 31 D CA -0.399 53.616 54.000 0.024 0.000 1.052 31 D CB 1.814 42.633 40.800 0.030 0.000 1.344 31 D HN 0.228 nan 8.370 nan 0.000 0.553 32 A N 0.002 122.835 122.820 0.021 0.000 2.475 32 A HA 0.713 5.037 4.320 0.005 0.000 0.301 32 A C -0.556 177.040 177.584 0.019 0.000 1.059 32 A CA -0.634 51.420 52.037 0.028 0.000 0.710 32 A CB 1.619 20.640 19.000 0.034 0.000 1.288 32 A HN 0.500 nan 8.150 nan 0.000 0.408 33 T N -0.829 113.740 114.554 0.024 0.000 2.887 33 T HA 0.849 5.202 4.350 0.005 0.000 0.288 33 T C -0.096 174.613 174.700 0.016 0.000 1.021 33 T CA -0.002 62.107 62.100 0.016 0.000 1.000 33 T CB 1.542 70.419 68.868 0.016 0.000 1.034 33 T HN 1.573 nan 8.240 nan 0.000 0.467 34 T N -0.309 114.246 114.554 0.002 0.000 2.887 34 T HA 0.841 5.194 4.350 0.005 0.000 0.292 34 T C -0.961 173.704 174.700 -0.059 0.000 1.087 34 T CA -0.920 61.174 62.100 -0.010 0.000 1.009 34 T CB 1.757 70.624 68.868 -0.003 0.000 1.203 34 T HN 1.066 nan 8.240 nan 0.000 0.518 35 N N -1.351 117.284 118.700 -0.109 0.000 2.934 35 N HA 0.508 5.251 4.740 0.005 0.000 0.253 35 N C -2.828 172.502 175.510 -0.300 0.000 1.466 35 N CA -1.872 50.999 53.050 -0.298 0.000 0.858 35 N CB 0.597 38.842 38.487 -0.403 0.000 1.459 35 N HN 0.252 nan 8.380 nan 0.000 0.532 36 P HA -0.121 nan 4.420 nan 0.000 0.216 36 P C 0.719 177.980 177.300 -0.064 0.000 1.150 36 P CA 1.808 64.764 63.100 -0.239 0.000 0.843 36 P CB 0.129 31.674 31.700 -0.257 0.000 0.787 37 S N -0.835 114.868 115.700 0.005 0.000 2.368 37 S HA -0.054 4.419 4.470 0.005 0.000 0.224 37 S C 1.836 176.482 174.600 0.077 0.000 1.029 37 S CA 0.997 59.272 58.200 0.124 0.000 0.988 37 S CB -1.033 62.320 63.200 0.255 0.000 0.838 37 S HN 0.129 nan 8.310 nan 0.000 0.462 38 L N 1.027 122.280 121.223 0.049 0.000 2.141 38 L HA -0.031 4.313 4.340 0.005 0.000 0.209 38 L C 2.048 178.948 176.870 0.050 0.000 1.094 38 L CA 0.638 55.509 54.840 0.051 0.000 0.763 38 L CB -0.489 41.596 42.059 0.043 0.000 0.908 38 L HN 0.293 nan 8.230 nan 0.000 0.437 39 I N -0.362 120.221 120.570 0.023 0.000 2.353 39 I HA -0.229 3.944 4.170 0.005 0.000 0.248 39 I C 2.457 178.603 176.117 0.049 0.000 1.119 39 I CA 1.192 62.510 61.300 0.030 0.000 1.417 39 I CB -0.717 37.276 38.000 -0.010 0.000 1.078 39 I HN 0.260 nan 8.210 nan 0.000 0.421 40 L N 1.624 122.874 121.223 0.044 0.000 2.017 40 L HA -0.160 4.183 4.340 0.005 0.000 0.208 40 L C 2.152 179.058 176.870 0.059 0.000 1.073 40 L CA 1.879 56.749 54.840 0.052 0.000 0.745 40 L CB -0.869 41.224 42.059 0.056 0.000 0.894 40 L HN 0.193 nan 8.230 nan 0.000 0.432 41 N N 0.351 119.088 118.700 0.061 0.000 2.120 41 N HA -0.137 4.607 4.740 0.005 0.000 0.188 41 N C 1.852 177.395 175.510 0.055 0.000 1.024 41 N CA 1.606 54.687 53.050 0.053 0.000 0.852 41 N CB -0.579 37.938 38.487 0.051 0.000 1.003 41 N HN 0.515 nan 8.380 nan 0.000 0.424 42 A N 1.133 124.006 122.820 0.089 0.000 1.978 42 A HA 0.014 4.338 4.320 0.005 0.000 0.220 42 A C 2.292 180.004 177.584 0.214 0.000 1.170 42 A CA 1.763 53.889 52.037 0.149 0.000 0.636 42 A CB -0.686 18.488 19.000 0.290 0.000 0.810 42 A HN 0.327 nan 8.150 nan 0.000 0.448 43 A N -1.004 121.912 122.820 0.160 0.000 2.121 43 A HA -0.114 4.209 4.320 0.005 0.000 0.218 43 A C 1.970 179.612 177.584 0.098 0.000 1.154 43 A CA 1.381 53.503 52.037 0.141 0.000 0.679 43 A CB -0.284 18.767 19.000 0.084 0.000 0.795 43 A HN 0.553 nan 8.150 nan 0.000 0.458 44 Q N -0.299 119.537 119.800 0.060 0.000 2.331 44 Q HA 0.145 4.489 4.340 0.005 0.000 0.203 44 Q C 0.446 176.445 176.000 -0.003 0.000 0.944 44 Q CA 0.231 56.051 55.803 0.028 0.000 0.892 44 Q CB -0.245 28.504 28.738 0.018 0.000 0.983 44 Q HN 0.688 nan 8.270 nan 0.000 0.482 45 I N 5.234 125.775 120.570 -0.049 0.000 2.664 45 I HA -0.095 4.078 4.170 0.005 0.000 0.284 45 I C -0.984 175.088 176.117 -0.076 0.000 1.154 45 I CA -0.849 60.361 61.300 -0.149 0.000 1.402 45 I CB 0.326 38.056 38.000 -0.451 0.000 1.395 45 I HN -0.011 nan 8.210 nan 0.000 0.545 46 P HA -0.273 nan 4.420 nan 0.000 0.217 46 P C 1.105 178.417 177.300 0.020 0.000 1.158 46 P CA 1.777 64.873 63.100 -0.007 0.000 0.887 46 P CB -0.013 31.678 31.700 -0.015 0.000 0.792 47 E N -1.651 118.545 120.200 -0.006 0.000 2.338 47 E HA -0.188 4.165 4.350 0.005 0.000 0.197 47 E C 1.357 178.088 176.600 0.218 0.000 1.007 47 E CA 0.724 57.161 56.400 0.061 0.000 0.849 47 E CB -0.808 28.908 29.700 0.028 0.000 0.774 47 E HN 0.215 nan 8.360 nan 0.000 0.506 48 Y N 0.856 121.157 120.300 0.002 0.000 2.529 48 Y HA 0.165 4.718 4.550 0.005 0.000 0.290 48 Y C 2.114 178.014 175.900 -0.001 0.000 1.177 48 Y CA -0.115 57.985 58.100 -0.001 0.000 1.305 48 Y CB -0.254 38.206 38.460 -0.001 0.000 1.047 48 Y HN 0.051 nan 8.280 nan 0.000 0.522 49 R N 1.376 121.969 120.500 0.154 0.000 2.103 49 R HA -0.187 4.156 4.340 0.005 0.000 0.242 49 R C 1.900 178.234 176.300 0.057 0.000 1.142 49 R CA 1.784 57.935 56.100 0.085 0.000 0.960 49 R CB -0.227 30.109 30.300 0.060 0.000 0.858 49 R HN 0.192 nan 8.270 nan 0.000 0.439 50 K N -0.057 120.376 120.400 0.055 0.000 2.103 50 K HA -0.131 4.192 4.320 0.005 0.000 0.207 50 K C 2.047 178.646 176.600 -0.002 0.000 1.048 50 K CA 1.734 58.037 56.287 0.026 0.000 0.930 50 K CB -0.257 32.258 32.500 0.025 0.000 0.716 50 K HN 0.239 nan 8.250 nan 0.000 0.444 51 L N 0.667 121.874 121.223 -0.026 0.000 2.093 51 L HA -0.162 4.181 4.340 0.005 0.000 0.208 51 L C 2.345 179.181 176.870 -0.057 0.000 1.085 51 L CA 1.073 55.860 54.840 -0.088 0.000 0.755 51 L CB -0.481 41.453 42.059 -0.208 0.000 0.904 51 L HN 0.173 nan 8.230 nan 0.000 0.435 52 I N -0.194 120.366 120.570 -0.016 0.000 2.252 52 I HA -0.252 3.921 4.170 0.005 0.000 0.245 52 I C 2.122 178.247 176.117 0.013 0.000 1.102 52 I CA 1.112 62.413 61.300 0.002 0.000 1.385 52 I CB -0.409 37.607 38.000 0.025 0.000 1.064 52 I HN 0.256 nan 8.210 nan 0.000 0.414 53 D N 1.012 121.422 120.400 0.018 0.000 2.144 53 D HA -0.176 4.467 4.640 0.005 0.000 0.199 53 D C 1.715 178.034 176.300 0.032 0.000 0.984 53 D CA 1.258 55.273 54.000 0.025 0.000 0.834 53 D CB -0.357 40.457 40.800 0.024 0.000 0.955 53 D HN 0.364 nan 8.370 nan 0.000 0.465 54 D N 0.859 121.271 120.400 0.020 0.000 2.117 54 D HA -0.095 4.548 4.640 0.005 0.000 0.198 54 D C 2.076 178.415 176.300 0.066 0.000 0.982 54 D CA 1.035 55.054 54.000 0.032 0.000 0.828 54 D CB -0.106 40.688 40.800 -0.010 0.000 0.967 54 D HN 0.112 nan 8.370 nan 0.000 0.464 55 A N 1.037 123.874 122.820 0.027 0.000 1.883 55 A HA -0.154 4.169 4.320 0.005 0.000 0.217 55 A C 2.605 180.278 177.584 0.147 0.000 1.186 55 A CA 1.389 53.459 52.037 0.054 0.000 0.624 55 A CB -0.861 18.134 19.000 -0.009 0.000 0.822 55 A HN 0.135 nan 8.150 nan 0.000 0.444 56 V N -0.145 119.824 119.914 0.092 0.000 2.295 56 V HA -0.251 3.872 4.120 0.005 0.000 0.246 56 V C 3.064 179.210 176.094 0.088 0.000 1.049 56 V CA 2.005 64.354 62.300 0.082 0.000 1.024 56 V CB -1.313 30.539 31.823 0.048 0.000 0.648 56 V HN 0.633 nan 8.190 nan 0.000 0.447 57 A N -0.904 121.970 122.820 0.090 0.000 1.877 57 A HA -0.292 4.031 4.320 0.005 0.000 0.216 57 A C 1.974 179.619 177.584 0.100 0.000 1.186 57 A CA 2.040 54.122 52.037 0.075 0.000 0.620 57 A CB -0.981 18.061 19.000 0.070 0.000 0.822 57 A HN 0.736 nan 8.150 nan 0.000 0.443 58 W N 0.696 121.980 121.300 -0.027 0.000 2.338 58 W HA -0.141 4.518 4.660 -0.001 0.000 0.304 58 W C 2.432 178.934 176.519 -0.028 0.000 1.212 58 W CA 2.301 59.628 57.345 -0.030 0.000 1.264 58 W CB -0.222 29.214 29.460 -0.040 0.000 1.142 58 W HN 0.370 nan 8.180 nan 0.000 0.512 59 A N 0.666 123.571 122.820 0.142 0.000 1.883 59 A HA -0.252 4.072 4.320 0.005 0.000 0.217 59 A C 1.947 179.424 177.584 -0.179 0.000 1.186 59 A CA 2.143 54.150 52.037 -0.049 0.000 0.624 59 A CB -0.859 18.207 19.000 0.109 0.000 0.822 59 A HN 0.384 nan 8.150 nan 0.000 0.444 60 K N -0.663 119.681 120.400 -0.094 0.000 2.360 60 K HA -0.092 4.231 4.320 0.005 0.000 0.201 60 K C 1.804 178.316 176.600 -0.146 0.000 1.046 60 K CA 1.008 57.238 56.287 -0.095 0.000 0.945 60 K CB -0.017 32.455 32.500 -0.046 0.000 0.750 60 K HN 0.428 nan 8.250 nan 0.000 0.464 61 Q N -0.060 119.607 119.800 -0.223 0.000 2.424 61 Q HA -0.006 4.337 4.340 0.005 0.000 0.204 61 Q C 1.563 177.361 176.000 -0.336 0.000 0.933 61 Q CA 0.741 56.397 55.803 -0.246 0.000 0.929 61 Q CB 0.633 29.227 28.738 -0.240 0.000 1.037 61 Q HN 0.313 nan 8.270 nan 0.000 0.511 62 Q N -0.235 119.289 119.800 -0.460 0.000 2.297 62 Q HA 0.089 4.432 4.340 0.005 0.000 0.203 62 Q C 1.018 176.865 176.000 -0.255 0.000 0.931 62 Q CA 0.454 55.983 55.803 -0.455 0.000 0.885 62 Q CB 0.741 29.046 28.738 -0.722 0.000 0.991 62 Q HN 0.250 nan 8.270 nan 0.000 0.498 63 S N -0.791 114.789 115.700 -0.199 0.000 2.615 63 S HA 0.426 4.900 4.470 0.005 0.000 0.269 63 S C -0.489 174.056 174.600 -0.091 0.000 1.161 63 S CA -0.836 57.291 58.200 -0.122 0.000 0.817 63 S CB 0.835 63.976 63.200 -0.098 0.000 1.131 63 S HN 0.015 nan 8.310 nan 0.000 0.467 64 N N 0.997 119.659 118.700 -0.065 0.000 2.234 64 N HA 0.198 4.941 4.740 0.005 0.000 0.227 64 N C -1.209 174.280 175.510 -0.035 0.000 1.151 64 N CA -0.071 52.951 53.050 -0.048 0.000 0.865 64 N CB 0.398 38.860 38.487 -0.041 0.000 1.066 64 N HN 0.692 nan 8.380 nan 0.000 0.515 65 D N 1.047 121.426 120.400 -0.035 0.000 2.373 65 D HA 0.124 4.768 4.640 0.005 0.000 0.227 65 D C 1.165 177.454 176.300 -0.018 0.000 1.091 65 D CA -0.347 53.639 54.000 -0.023 0.000 0.840 65 D CB 1.531 42.318 40.800 -0.021 0.000 1.060 65 D HN -0.016 nan 8.370 nan 0.000 0.502 66 R N 3.209 123.702 120.500 -0.012 0.000 2.117 66 R HA -0.209 4.134 4.340 0.005 0.000 0.243 66 R C 1.786 178.086 176.300 0.000 0.000 1.143 66 R CA 1.958 58.055 56.100 -0.006 0.000 0.968 66 R CB 0.027 30.325 30.300 -0.002 0.000 0.863 66 R HN 0.498 nan 8.270 nan 0.000 0.444 67 A N 0.399 123.219 122.820 0.001 0.000 1.877 67 A HA -0.242 4.082 4.320 0.005 0.000 0.216 67 A C 2.070 179.659 177.584 0.008 0.000 1.186 67 A CA 1.592 53.633 52.037 0.006 0.000 0.620 67 A CB -0.625 18.378 19.000 0.005 0.000 0.822 67 A HN 0.579 nan 8.150 nan 0.000 0.443 68 Q N -0.702 119.099 119.800 0.001 0.000 2.230 68 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 68 Q C 2.073 178.077 176.000 0.006 0.000 0.963 68 Q CA 1.324 57.128 55.803 0.002 0.000 0.866 68 Q CB -0.118 28.613 28.738 -0.012 0.000 0.931 68 Q HN 0.802 nan 8.270 nan 0.000 0.452 69 Q N 0.054 119.853 119.800 -0.001 0.000 2.119 69 Q HA -0.114 4.229 4.340 0.005 0.000 0.201 69 Q C 2.086 178.104 176.000 0.031 0.000 0.972 69 Q CA 1.249 57.055 55.803 0.005 0.000 0.847 69 Q CB 0.022 28.756 28.738 -0.007 0.000 0.903 69 Q HN 0.471 nan 8.270 nan 0.000 0.433 70 I N 0.088 120.674 120.570 0.026 0.000 2.226 70 I HA -0.239 3.934 4.170 0.005 0.000 0.245 70 I C 2.173 178.312 176.117 0.038 0.000 1.100 70 I CA 0.847 62.166 61.300 0.030 0.000 1.374 70 I CB -0.214 37.800 38.000 0.023 0.000 1.057 70 I HN 0.034 nan 8.210 nan 0.000 0.413 71 V N 0.535 120.471 119.914 0.038 0.000 2.379 71 V HA -0.248 3.875 4.120 0.005 0.000 0.245 71 V C 2.050 178.184 176.094 0.066 0.000 1.044 71 V CA 1.807 64.132 62.300 0.042 0.000 1.036 71 V CB -0.593 31.252 31.823 0.035 0.000 0.664 71 V HN 0.373 nan 8.190 nan 0.000 0.453 72 D N 0.413 120.872 120.400 0.098 0.000 2.144 72 D HA -0.094 4.549 4.640 0.005 0.000 0.200 72 D C 2.222 178.652 176.300 0.218 0.000 0.978 72 D CA 1.595 55.718 54.000 0.205 0.000 0.833 72 D CB -0.169 40.763 40.800 0.220 0.000 0.961 72 D HN 0.430 nan 8.370 nan 0.000 0.470 73 A N 0.255 123.162 122.820 0.145 0.000 1.898 73 A HA -0.132 4.191 4.320 0.005 0.000 0.216 73 A C 2.379 179.990 177.584 0.044 0.000 1.181 73 A CA 1.886 53.989 52.037 0.111 0.000 0.620 73 A CB -0.819 18.228 19.000 0.079 0.000 0.819 73 A HN 0.178 nan 8.150 nan 0.000 0.442 74 T N 0.224 114.797 114.554 0.031 0.000 2.777 74 T HA -0.111 4.242 4.350 0.005 0.000 0.266 74 T C 1.486 176.170 174.700 -0.026 0.000 1.040 74 T CA 1.550 63.652 62.100 0.004 0.000 1.141 74 T CB -0.371 68.504 68.868 0.011 0.000 0.868 74 T HN 0.448 nan 8.240 nan 0.000 0.444 75 D N 0.724 121.110 120.400 -0.022 0.000 2.117 75 D HA -0.032 4.611 4.640 0.005 0.000 0.198 75 D C 2.181 178.387 176.300 -0.156 0.000 0.982 75 D CA 0.973 54.931 54.000 -0.069 0.000 0.828 75 D CB -0.194 40.581 40.800 -0.041 0.000 0.967 75 D HN 0.194 nan 8.370 nan 0.000 0.464 76 K N 0.668 120.970 120.400 -0.163 0.000 2.148 76 K HA -0.081 4.242 4.320 0.005 0.000 0.204 76 K C 1.920 178.366 176.600 -0.256 0.000 1.050 76 K CA 0.385 56.483 56.287 -0.316 0.000 0.942 76 K CB -0.454 31.850 32.500 -0.327 0.000 0.724 76 K HN 0.034 nan 8.250 nan 0.000 0.446 77 L N 0.252 121.385 121.223 -0.150 0.000 2.046 77 L HA -0.006 4.337 4.340 0.005 0.000 0.208 77 L C 2.035 178.812 176.870 -0.154 0.000 1.077 77 L CA 2.158 56.919 54.840 -0.132 0.000 0.747 77 L CB -1.005 41.013 42.059 -0.069 0.000 0.896 77 L HN 0.192 nan 8.230 nan 0.000 0.432 78 A N -1.124 121.613 122.820 -0.138 0.000 1.902 78 A HA -0.145 4.179 4.320 0.005 0.000 0.217 78 A C 2.253 179.733 177.584 -0.173 0.000 1.181 78 A CA 2.044 54.008 52.037 -0.122 0.000 0.623 78 A CB -1.086 17.858 19.000 -0.093 0.000 0.818 78 A HN 0.320 nan 8.150 nan 0.000 0.443 79 V N 0.814 120.544 119.914 -0.308 0.000 2.358 79 V HA -0.217 3.906 4.120 0.005 0.000 0.246 79 V C 2.244 178.114 176.094 -0.373 0.000 1.047 79 V CA 1.999 63.975 62.300 -0.540 0.000 1.035 79 V CB -0.963 30.380 31.823 -0.800 0.000 0.658 79 V HN 0.532 nan 8.190 nan 0.000 0.452 80 N N 0.310 118.823 118.700 -0.312 0.000 2.166 80 N HA -0.087 4.657 4.740 0.005 0.000 0.186 80 N C 1.727 177.102 175.510 -0.224 0.000 1.019 80 N CA 1.487 54.385 53.050 -0.254 0.000 0.856 80 N CB -0.321 38.023 38.487 -0.238 0.000 0.993 80 N HN 0.436 nan 8.380 nan 0.000 0.426 81 I N 0.239 120.672 120.570 -0.228 0.000 2.315 81 I HA -0.132 4.041 4.170 0.005 0.000 0.248 81 I C 2.300 178.355 176.117 -0.105 0.000 1.117 81 I CA 1.043 62.199 61.300 -0.240 0.000 1.404 81 I CB -0.468 37.414 38.000 -0.196 0.000 1.071 81 I HN 0.141 nan 8.210 nan 0.000 0.419 82 G N 0.844 109.626 108.800 -0.030 0.000 2.408 82 G HA2 -0.189 3.775 3.960 0.005 0.000 0.217 82 G HA3 -0.189 3.775 3.960 0.005 0.000 0.217 82 G C 1.543 176.495 174.900 0.088 0.000 1.150 82 G CA 0.304 45.460 45.100 0.093 0.000 0.776 82 G HN 0.129 nan 8.290 nan 0.000 0.542 83 L N 0.820 122.069 121.223 0.043 0.000 2.046 83 L HA -0.010 4.334 4.340 0.005 0.000 0.208 83 L C 2.758 179.619 176.870 -0.015 0.000 1.077 83 L CA 1.322 56.174 54.840 0.019 0.000 0.747 83 L CB -0.626 41.402 42.059 -0.051 0.000 0.896 83 L HN 0.159 nan 8.230 nan 0.000 0.432 84 E N -0.506 119.663 120.200 -0.053 0.000 2.077 84 E HA -0.161 4.192 4.350 0.005 0.000 0.193 84 E C 2.401 179.001 176.600 -0.000 0.000 0.989 84 E CA 1.139 57.514 56.400 -0.040 0.000 0.800 84 E CB -0.200 29.449 29.700 -0.086 0.000 0.746 84 E HN 0.479 nan 8.360 nan 0.000 0.452 85 I N 0.837 121.411 120.570 0.008 0.000 2.252 85 I HA -0.238 3.935 4.170 0.005 0.000 0.245 85 I C 2.349 178.476 176.117 0.016 0.000 1.102 85 I CA 0.717 62.033 61.300 0.027 0.000 1.385 85 I CB -0.227 37.794 38.000 0.034 0.000 1.064 85 I HN 0.034 nan 8.210 nan 0.000 0.414 86 L N 0.535 121.764 121.223 0.010 0.000 2.353 86 L HA -0.196 4.147 4.340 0.005 0.000 0.220 86 L C 2.245 179.114 176.870 -0.001 0.000 1.133 86 L CA 1.207 56.046 54.840 -0.002 0.000 0.798 86 L CB -0.478 41.578 42.059 -0.005 0.000 0.922 86 L HN 0.237 nan 8.230 nan 0.000 0.445 87 K N -0.128 120.274 120.400 0.003 0.000 2.296 87 K HA 0.000 4.323 4.320 0.005 0.000 0.200 87 K C 1.608 178.211 176.600 0.005 0.000 1.048 87 K CA 0.753 57.041 56.287 0.002 0.000 0.966 87 K CB 0.196 32.697 32.500 0.002 0.000 0.754 87 K HN 0.323 nan 8.250 nan 0.000 0.466 88 L N 0.501 121.730 121.223 0.010 0.000 2.664 88 L HA 0.149 4.492 4.340 0.005 0.000 0.233 88 L C 0.125 177.003 176.870 0.013 0.000 1.113 88 L CA -0.395 54.452 54.840 0.013 0.000 0.896 88 L CB 0.891 42.962 42.059 0.020 0.000 1.163 88 L HN -0.105 nan 8.230 nan 0.000 0.497 89 V N -4.071 115.850 119.914 0.011 0.000 2.735 89 V HA 0.486 4.609 4.120 0.005 0.000 0.310 89 V C -2.042 174.053 176.094 0.002 0.000 1.061 89 V CA -1.375 60.932 62.300 0.011 0.000 0.913 89 V CB 1.805 33.637 31.823 0.015 0.000 1.005 89 V HN -0.147 nan 8.190 nan 0.000 0.428 90 P HA 0.173 nan 4.420 nan 0.000 0.231 90 P C 0.809 178.106 177.300 -0.005 0.000 1.168 90 P CA 1.145 64.245 63.100 -0.000 0.000 0.779 90 P CB 0.472 32.175 31.700 0.005 0.000 0.844 91 G N 0.381 109.180 108.800 -0.003 0.000 3.182 91 G HA2 0.325 4.288 3.960 0.005 0.000 0.167 91 G HA3 0.325 4.288 3.960 0.005 0.000 0.167 91 G C 0.034 174.912 174.900 -0.036 0.000 1.537 91 G CA -0.487 44.609 45.100 -0.008 0.000 1.046 91 G HN 0.019 nan 8.290 nan 0.000 0.580 92 R N -1.169 119.308 120.500 -0.039 0.000 2.828 92 R HA 0.609 4.953 4.340 0.005 0.000 0.264 92 R C -1.390 174.868 176.300 -0.071 0.000 1.022 92 R CA -0.702 55.347 56.100 -0.084 0.000 1.021 92 R CB 2.031 32.265 30.300 -0.111 0.000 1.163 92 R HN 0.353 nan 8.270 nan 0.000 0.494 93 I N -0.256 120.245 120.570 -0.114 0.000 2.474 93 I HA 0.265 4.439 4.170 0.005 0.000 0.294 93 I C -0.905 175.152 176.117 -0.099 0.000 1.005 93 I CA -0.118 61.132 61.300 -0.083 0.000 1.113 93 I CB 2.256 40.210 38.000 -0.077 0.000 1.289 93 I HN 0.416 nan 8.210 nan 0.000 0.436 94 S N 4.541 120.213 115.700 -0.047 0.000 2.433 94 S HA 0.646 5.120 4.470 0.005 0.000 0.310 94 S C -0.567 174.023 174.600 -0.017 0.000 1.097 94 S CA -0.447 57.729 58.200 -0.039 0.000 1.103 94 S CB 0.943 64.135 63.200 -0.014 0.000 0.992 94 S HN 0.692 nan 8.310 nan 0.000 0.469 95 T N 2.814 117.363 114.554 -0.007 0.000 2.812 95 T HA 0.346 4.700 4.350 0.005 0.000 0.282 95 T C -0.435 174.257 174.700 -0.012 0.000 0.990 95 T CA -0.618 61.494 62.100 0.020 0.000 0.960 95 T CB 1.483 70.427 68.868 0.127 0.000 0.948 95 T HN 0.608 nan 8.240 nan 0.000 0.438 96 E N 2.396 122.564 120.200 -0.052 0.000 2.266 96 E HA 0.473 4.827 4.350 0.005 0.000 0.277 96 E C 0.209 176.773 176.600 -0.061 0.000 1.018 96 E CA -0.859 55.496 56.400 -0.074 0.000 0.840 96 E CB 0.915 30.520 29.700 -0.158 0.000 1.082 96 E HN 0.532 nan 8.360 nan 0.000 0.395 97 V N 1.719 121.608 119.914 -0.042 0.000 2.881 97 V HA 0.143 4.266 4.120 0.005 0.000 0.303 97 V C 0.420 176.497 176.094 -0.028 0.000 1.070 97 V CA -0.909 61.374 62.300 -0.029 0.000 1.074 97 V CB 1.311 33.121 31.823 -0.021 0.000 1.012 97 V HN 0.757 nan 8.190 nan 0.000 0.482 98 D N 2.718 123.109 120.400 -0.015 0.000 2.662 98 D HA -0.005 4.638 4.640 0.005 0.000 0.237 98 D C 1.176 177.485 176.300 0.015 0.000 1.154 98 D CA 1.002 55.003 54.000 0.002 0.000 0.861 98 D CB 1.321 42.128 40.800 0.011 0.000 1.146 98 D HN 0.958 nan 8.370 nan 0.000 0.518 99 A N 5.349 128.194 122.820 0.041 0.000 2.125 99 A HA -0.166 4.157 4.320 0.005 0.000 0.219 99 A C 2.070 179.684 177.584 0.051 0.000 1.156 99 A CA 0.878 52.957 52.037 0.069 0.000 0.671 99 A CB -0.097 19.010 19.000 0.179 0.000 0.794 99 A HN 0.678 nan 8.150 nan 0.000 0.459 100 R N -0.549 119.987 120.500 0.058 0.000 2.285 100 R HA 0.071 4.414 4.340 0.005 0.000 0.213 100 R C 0.800 177.139 176.300 0.065 0.000 1.068 100 R CA 0.750 56.892 56.100 0.071 0.000 1.004 100 R CB -0.254 30.085 30.300 0.066 0.000 0.873 100 R HN 0.514 nan 8.270 nan 0.000 0.467 101 L N -0.293 120.949 121.223 0.031 0.000 2.667 101 L HA 0.160 4.503 4.340 0.005 0.000 0.232 101 L C 1.413 178.269 176.870 -0.023 0.000 1.138 101 L CA -0.059 54.795 54.840 0.023 0.000 0.921 101 L CB 0.291 42.358 42.059 0.012 0.000 1.180 101 L HN 0.026 nan 8.230 nan 0.000 0.487 102 S N -0.036 115.603 115.700 -0.102 0.000 2.423 102 S HA -0.182 4.292 4.470 0.005 0.000 0.238 102 S C 1.059 175.418 174.600 -0.400 0.000 1.028 102 S CA 1.609 59.630 58.200 -0.298 0.000 1.000 102 S CB -0.274 62.636 63.200 -0.483 0.000 0.797 102 S HN 0.480 nan 8.310 nan 0.000 0.487 103 Y N 0.435 120.758 120.300 0.038 0.000 2.658 103 Y HA 0.405 4.959 4.550 0.006 0.000 0.276 103 Y C 0.173 176.096 175.900 0.038 0.000 1.167 103 Y CA -0.902 57.224 58.100 0.044 0.000 1.230 103 Y CB 0.417 38.906 38.460 0.049 0.000 1.144 103 Y HN 0.033 nan 8.280 nan 0.000 0.529 104 D N -0.511 119.955 120.400 0.109 0.000 2.440 104 D HA 0.164 4.807 4.640 0.005 0.000 0.252 104 D C 0.710 177.028 176.300 0.030 0.000 1.180 104 D CA 0.046 54.092 54.000 0.077 0.000 0.894 104 D CB 1.474 42.314 40.800 0.068 0.000 1.111 104 D HN 0.054 nan 8.370 nan 0.000 0.544 105 T N 2.211 116.780 114.554 0.024 0.000 2.684 105 T HA -0.142 4.211 4.350 0.005 0.000 0.267 105 T C 1.518 176.212 174.700 -0.011 0.000 1.036 105 T CA 1.007 63.100 62.100 -0.012 0.000 1.148 105 T CB 0.245 69.102 68.868 -0.019 0.000 0.863 105 T HN 0.390 nan 8.240 nan 0.000 0.436 106 E N 1.180 121.382 120.200 0.004 0.000 2.077 106 E HA -0.017 4.337 4.350 0.005 0.000 0.193 106 E C 2.544 179.146 176.600 0.003 0.000 0.989 106 E CA 1.171 57.572 56.400 0.002 0.000 0.800 106 E CB -0.585 29.121 29.700 0.010 0.000 0.746 106 E HN 0.507 nan 8.360 nan 0.000 0.452 107 A N 0.829 123.655 122.820 0.010 0.000 1.930 107 A HA -0.120 4.203 4.320 0.005 0.000 0.217 107 A C 2.488 180.073 177.584 0.003 0.000 1.175 107 A CA 1.655 53.698 52.037 0.011 0.000 0.627 107 A CB -0.395 18.618 19.000 0.021 0.000 0.815 107 A HN 0.161 nan 8.150 nan 0.000 0.443 108 S N -0.276 115.420 115.700 -0.006 0.000 2.368 108 S HA -0.057 4.416 4.470 0.005 0.000 0.224 108 S C 1.790 176.378 174.600 -0.020 0.000 1.029 108 S CA 1.260 59.449 58.200 -0.018 0.000 0.988 108 S CB -0.419 62.760 63.200 -0.034 0.000 0.838 108 S HN 0.552 nan 8.310 nan 0.000 0.462 109 I N 1.606 122.163 120.570 -0.021 0.000 2.226 109 I HA -0.222 3.951 4.170 0.005 0.000 0.245 109 I C 2.679 178.789 176.117 -0.011 0.000 1.100 109 I CA 1.127 62.414 61.300 -0.021 0.000 1.374 109 I CB -0.465 37.521 38.000 -0.023 0.000 1.057 109 I HN 0.267 nan 8.210 nan 0.000 0.413 110 A N 0.574 123.391 122.820 -0.005 0.000 1.902 110 A HA -0.262 4.061 4.320 0.005 0.000 0.217 110 A C 2.267 179.854 177.584 0.004 0.000 1.181 110 A CA 1.945 53.983 52.037 0.002 0.000 0.623 110 A CB -0.440 18.563 19.000 0.006 0.000 0.818 110 A HN 0.222 nan 8.150 nan 0.000 0.443 111 K N 0.139 120.541 120.400 0.003 0.000 2.097 111 K HA 0.051 4.374 4.320 0.005 0.000 0.205 111 K C 1.993 178.595 176.600 0.003 0.000 1.050 111 K CA 1.519 57.808 56.287 0.004 0.000 0.938 111 K CB -0.574 31.927 32.500 0.002 0.000 0.718 111 K HN 0.332 nan 8.250 nan 0.000 0.442 112 A N 0.872 123.690 122.820 -0.003 0.000 1.902 112 A HA -0.178 4.145 4.320 0.005 0.000 0.217 112 A C 1.927 179.515 177.584 0.006 0.000 1.181 112 A CA 1.809 53.845 52.037 -0.002 0.000 0.623 112 A CB -0.421 18.570 19.000 -0.015 0.000 0.818 112 A HN 0.335 nan 8.150 nan 0.000 0.443 113 K N -1.014 119.388 120.400 0.003 0.000 2.148 113 K HA -0.136 4.187 4.320 0.005 0.000 0.204 113 K C 2.284 178.894 176.600 0.018 0.000 1.050 113 K CA 1.319 57.611 56.287 0.008 0.000 0.942 113 K CB -0.099 32.404 32.500 0.004 0.000 0.724 113 K HN 0.331 nan 8.250 nan 0.000 0.446 114 R N 1.680 122.190 120.500 0.017 0.000 2.075 114 R HA -0.040 4.304 4.340 0.005 0.000 0.232 114 R C 1.906 178.214 176.300 0.014 0.000 1.126 114 R CA 1.312 57.425 56.100 0.022 0.000 0.963 114 R CB -0.630 29.684 30.300 0.022 0.000 0.858 114 R HN 0.120 nan 8.270 nan 0.000 0.435 115 L N -0.057 121.175 121.223 0.015 0.000 2.046 115 L HA -0.135 4.208 4.340 0.005 0.000 0.208 115 L C 2.183 179.108 176.870 0.091 0.000 1.077 115 L CA 0.767 55.617 54.840 0.017 0.000 0.747 115 L CB -0.443 41.645 42.059 0.049 0.000 0.896 115 L HN 0.195 nan 8.230 nan 0.000 0.432 116 I N 0.339 120.966 120.570 0.095 0.000 2.286 116 I HA -0.272 3.902 4.170 0.005 0.000 0.248 116 I C 2.584 178.752 176.117 0.086 0.000 1.115 116 I CA 1.371 62.737 61.300 0.110 0.000 1.392 116 I CB -0.819 37.204 38.000 0.038 0.000 1.065 116 I HN 0.248 nan 8.210 nan 0.000 0.418 117 K N 1.618 122.044 120.400 0.044 0.000 2.032 117 K HA -0.129 4.195 4.320 0.005 0.000 0.209 117 K C 2.074 178.679 176.600 0.008 0.000 1.048 117 K CA 1.482 57.788 56.287 0.032 0.000 0.927 117 K CB -0.501 32.020 32.500 0.036 0.000 0.712 117 K HN 0.259 nan 8.250 nan 0.000 0.441 118 L N -0.561 120.631 121.223 -0.051 0.000 2.083 118 L HA -0.179 4.164 4.340 0.005 0.000 0.209 118 L C 2.150 178.891 176.870 -0.215 0.000 1.083 118 L CA 1.269 55.995 54.840 -0.191 0.000 0.752 118 L CB -0.533 41.323 42.059 -0.337 0.000 0.899 118 L HN 0.188 nan 8.230 nan 0.000 0.433 119 Y N 0.577 120.813 120.300 -0.108 0.000 2.200 119 Y HA -0.181 4.372 4.550 0.006 0.000 0.290 119 Y C 2.600 178.453 175.900 -0.078 0.000 1.137 119 Y CA 1.278 59.318 58.100 -0.101 0.000 1.163 119 Y CB -0.408 37.999 38.460 -0.088 0.000 0.988 119 Y HN 0.239 nan 8.280 nan 0.000 0.518 120 N N 0.125 118.887 118.700 0.103 0.000 2.166 120 N HA -0.162 4.582 4.740 0.005 0.000 0.186 120 N C 1.231 176.755 175.510 0.024 0.000 1.019 120 N CA 1.559 54.639 53.050 0.049 0.000 0.856 120 N CB -0.518 37.990 38.487 0.035 0.000 0.993 120 N HN 0.332 nan 8.380 nan 0.000 0.426 121 D N 0.298 120.702 120.400 0.008 0.000 2.263 121 D HA -0.035 4.608 4.640 0.005 0.000 0.208 121 D C 1.197 177.487 176.300 -0.016 0.000 0.971 121 D CA 0.601 54.605 54.000 0.006 0.000 0.867 121 D CB -0.085 40.726 40.800 0.019 0.000 0.929 121 D HN 0.273 nan 8.370 nan 0.000 0.492 122 A N -0.659 122.138 122.820 -0.040 0.000 2.275 122 A HA 0.470 4.793 4.320 0.005 0.000 0.212 122 A C 1.714 179.293 177.584 -0.009 0.000 1.201 122 A CA 0.841 52.850 52.037 -0.047 0.000 0.843 122 A CB 0.084 19.030 19.000 -0.090 0.000 0.873 122 A HN 0.204 nan 8.150 nan 0.000 0.492 123 G N -0.840 107.964 108.800 0.007 0.000 2.157 123 G HA2 -0.167 3.796 3.960 0.005 0.000 0.239 123 G HA3 -0.167 3.796 3.960 0.005 0.000 0.239 123 G C -0.069 174.839 174.900 0.013 0.000 0.982 123 G CA 0.115 45.220 45.100 0.009 0.000 0.650 123 G HN 0.308 nan 8.290 nan 0.000 0.527 124 I N 2.521 123.111 120.570 0.033 0.000 2.342 124 I HA 0.425 4.598 4.170 0.005 0.000 0.291 124 I C 1.242 177.354 176.117 -0.008 0.000 1.010 124 I CA -0.551 60.761 61.300 0.019 0.000 1.308 124 I CB 0.886 38.924 38.000 0.064 0.000 1.400 124 I HN 0.381 nan 8.210 nan 0.000 0.488 125 S N 4.844 120.521 115.700 -0.039 0.000 2.632 125 S HA 0.252 4.725 4.470 0.005 0.000 0.267 125 S C 0.916 175.460 174.600 -0.093 0.000 1.276 125 S CA -0.609 57.561 58.200 -0.050 0.000 0.998 125 S CB 0.899 64.073 63.200 -0.044 0.000 0.953 125 S HN 0.534 nan 8.310 nan 0.000 0.547 126 N N 1.878 120.525 118.700 -0.089 0.000 2.272 126 N HA -0.117 4.626 4.740 0.005 0.000 0.185 126 N C 1.140 176.548 175.510 -0.169 0.000 1.014 126 N CA 1.402 54.376 53.050 -0.126 0.000 0.870 126 N CB -0.498 37.931 38.487 -0.096 0.000 0.975 126 N HN 0.859 nan 8.380 nan 0.000 0.433 127 D N -0.452 119.863 120.400 -0.141 0.000 2.378 127 D HA -0.090 4.554 4.640 0.005 0.000 0.227 127 D C 0.772 176.967 176.300 -0.175 0.000 1.012 127 D CA 0.396 54.301 54.000 -0.158 0.000 0.905 127 D CB 0.079 40.820 40.800 -0.099 0.000 0.895 127 D HN 0.135 nan 8.370 nan 0.000 0.532 128 R N -0.014 120.373 120.500 -0.188 0.000 2.472 128 R HA 0.381 4.724 4.340 0.005 0.000 0.279 128 R C 0.110 176.248 176.300 -0.271 0.000 0.953 128 R CA -0.159 55.827 56.100 -0.191 0.000 1.088 128 R CB 1.056 31.262 30.300 -0.156 0.000 1.197 128 R HN 0.259 nan 8.270 nan 0.000 0.536 129 I N 0.759 121.140 120.570 -0.316 0.000 2.785 129 I HA 0.412 4.585 4.170 0.005 0.000 0.302 129 I C -0.650 175.287 176.117 -0.299 0.000 1.069 129 I CA -0.925 60.152 61.300 -0.371 0.000 1.045 129 I CB 2.517 40.215 38.000 -0.503 0.000 1.236 129 I HN -0.296 nan 8.210 nan 0.000 0.429 130 L N 5.415 126.496 121.223 -0.237 0.000 2.406 130 L HA 0.491 4.834 4.340 0.005 0.000 0.272 130 L C -0.944 175.862 176.870 -0.107 0.000 0.980 130 L CA -0.741 53.997 54.840 -0.170 0.000 0.831 130 L CB 2.027 44.017 42.059 -0.115 0.000 1.253 130 L HN 0.352 nan 8.230 nan 0.000 0.406 131 I N 3.227 123.748 120.570 -0.082 0.000 2.371 131 I HA 0.207 4.380 4.170 0.005 0.000 0.290 131 I C 0.315 176.415 176.117 -0.029 0.000 1.028 131 I CA -0.156 61.118 61.300 -0.044 0.000 1.345 131 I CB 1.281 39.259 38.000 -0.036 0.000 1.407 131 I HN 0.559 nan 8.210 nan 0.000 0.501 132 K N 6.897 127.284 120.400 -0.022 0.000 2.211 132 K HA 0.671 4.995 4.320 0.005 0.000 0.275 132 K C -1.256 175.335 176.600 -0.016 0.000 1.024 132 K CA -0.409 55.871 56.287 -0.012 0.000 0.887 132 K CB 0.903 33.395 32.500 -0.014 0.000 1.084 132 K HN 0.455 nan 8.250 nan 0.000 0.463 133 L N 2.665 123.881 121.223 -0.012 0.000 2.388 133 L HA 0.553 4.896 4.340 0.005 0.000 0.264 133 L C -0.403 176.456 176.870 -0.018 0.000 0.998 133 L CA -1.129 53.697 54.840 -0.024 0.000 0.817 133 L CB 2.011 44.041 42.059 -0.048 0.000 1.338 133 L HN 0.654 nan 8.230 nan 0.000 0.414 134 A N 0.632 123.436 122.820 -0.026 0.000 2.425 134 A HA 0.349 4.673 4.320 0.005 0.000 0.249 134 A C 0.594 178.135 177.584 -0.071 0.000 1.084 134 A CA -0.154 51.862 52.037 -0.035 0.000 0.781 134 A CB 0.219 19.184 19.000 -0.057 0.000 1.019 134 A HN 0.697 nan 8.150 nan 0.000 0.490 135 S N 1.698 117.363 115.700 -0.058 0.000 3.227 135 S HA 0.141 4.614 4.470 0.005 0.000 0.249 135 S C 0.916 175.504 174.600 -0.020 0.000 1.322 135 S CA 0.365 58.534 58.200 -0.051 0.000 1.253 135 S CB -1.207 61.975 63.200 -0.030 0.000 1.076 135 S HN 0.968 nan 8.310 nan 0.000 0.471 136 T N -1.793 112.726 114.554 -0.057 0.000 2.788 136 T HA 0.162 4.515 4.350 0.005 0.000 0.280 136 T C 0.996 175.680 174.700 -0.028 0.000 0.984 136 T CA -0.872 61.239 62.100 0.019 0.000 0.972 136 T CB 0.677 69.510 68.868 -0.058 0.000 1.039 136 T HN 0.541 nan 8.240 nan 0.000 0.530 137 W N 0.827 122.013 121.300 -0.190 0.000 2.358 137 W HA -0.185 4.478 4.660 0.006 0.000 0.303 137 W C 1.704 178.089 176.519 -0.222 0.000 1.208 137 W CA 1.505 58.594 57.345 -0.426 0.000 1.274 137 W CB -0.282 28.964 29.460 -0.358 0.000 1.138 137 W HN 0.702 nan 8.180 nan 0.000 0.515 138 Q N -0.037 119.770 119.800 0.011 0.000 2.124 138 Q HA -0.062 4.281 4.340 0.005 0.000 0.202 138 Q C 2.543 178.445 176.000 -0.163 0.000 0.977 138 Q CA 2.205 57.974 55.803 -0.057 0.000 0.850 138 Q CB -1.282 27.497 28.738 0.069 0.000 0.901 138 Q HN 0.342 nan 8.270 nan 0.000 0.429 139 G N 0.112 108.815 108.800 -0.162 0.000 2.408 139 G HA2 -0.178 3.785 3.960 0.005 0.000 0.217 139 G HA3 -0.178 3.785 3.960 0.005 0.000 0.217 139 G C 1.400 176.174 174.900 -0.210 0.000 1.150 139 G CA 0.553 45.556 45.100 -0.161 0.000 0.776 139 G HN 0.307 nan 8.290 nan 0.000 0.542 140 I N 0.092 120.477 120.570 -0.309 0.000 2.252 140 I HA -0.106 4.067 4.170 0.005 0.000 0.245 140 I C 2.926 178.792 176.117 -0.418 0.000 1.102 140 I CA 0.662 61.736 61.300 -0.377 0.000 1.385 140 I CB -0.124 37.558 38.000 -0.530 0.000 1.064 140 I HN 0.014 nan 8.210 nan 0.000 0.414 141 R N 0.912 121.096 120.500 -0.526 0.000 2.115 141 R HA -0.066 4.277 4.340 0.005 0.000 0.230 141 R C 2.319 178.475 176.300 -0.239 0.000 1.111 141 R CA 1.436 57.279 56.100 -0.428 0.000 0.976 141 R CB -0.708 29.327 30.300 -0.442 0.000 0.870 141 R HN 0.370 nan 8.270 nan 0.000 0.445 142 A N 1.266 123.970 122.820 -0.195 0.000 1.898 142 A HA -0.034 4.289 4.320 0.005 0.000 0.216 142 A C 2.403 179.920 177.584 -0.111 0.000 1.181 142 A CA 1.653 53.617 52.037 -0.123 0.000 0.620 142 A CB -0.530 18.412 19.000 -0.098 0.000 0.819 142 A HN 0.325 nan 8.150 nan 0.000 0.442 143 A N -0.243 122.500 122.820 -0.128 0.000 1.933 143 A HA -0.192 4.131 4.320 0.005 0.000 0.218 143 A C 2.016 179.543 177.584 -0.093 0.000 1.175 143 A CA 1.852 53.830 52.037 -0.098 0.000 0.628 143 A CB -0.560 18.380 19.000 -0.099 0.000 0.814 143 A HN 0.697 nan 8.150 nan 0.000 0.444 144 E N -0.792 119.330 120.200 -0.130 0.000 2.085 144 E HA -0.309 4.044 4.350 0.005 0.000 0.194 144 E C 2.144 178.697 176.600 -0.079 0.000 0.994 144 E CA 1.610 57.943 56.400 -0.112 0.000 0.801 144 E CB -0.123 29.485 29.700 -0.153 0.000 0.743 144 E HN 0.613 nan 8.360 nan 0.000 0.453 145 Q N 0.596 120.348 119.800 -0.081 0.000 2.083 145 Q HA -0.086 4.257 4.340 0.005 0.000 0.198 145 Q C 2.161 178.135 176.000 -0.044 0.000 0.969 145 Q CA 1.439 57.208 55.803 -0.057 0.000 0.838 145 Q CB -0.264 28.440 28.738 -0.057 0.000 0.900 145 Q HN 0.407 nan 8.270 nan 0.000 0.436 146 L N 0.487 121.682 121.223 -0.047 0.000 2.046 146 L HA -0.185 4.159 4.340 0.005 0.000 0.208 146 L C 2.385 179.237 176.870 -0.030 0.000 1.077 146 L CA 1.377 56.194 54.840 -0.037 0.000 0.747 146 L CB -0.546 41.489 42.059 -0.040 0.000 0.896 146 L HN 0.256 nan 8.230 nan 0.000 0.432 147 E N 0.532 120.716 120.200 -0.026 0.000 2.118 147 E HA -0.228 4.126 4.350 0.005 0.000 0.195 147 E C 2.116 178.711 176.600 -0.008 0.000 0.992 147 E CA 1.182 57.577 56.400 -0.008 0.000 0.804 147 E CB -0.145 29.559 29.700 0.005 0.000 0.741 147 E HN 0.505 nan 8.360 nan 0.000 0.458 148 K N 0.604 120.995 120.400 -0.016 0.000 2.283 148 K HA -0.099 4.224 4.320 0.005 0.000 0.202 148 K C 1.454 178.047 176.600 -0.012 0.000 1.048 148 K CA 0.765 57.044 56.287 -0.013 0.000 0.948 148 K CB 0.035 32.524 32.500 -0.018 0.000 0.742 148 K HN 0.148 nan 8.250 nan 0.000 0.458 149 E N -0.334 119.856 120.200 -0.016 0.000 2.444 149 E HA 0.068 4.422 4.350 0.005 0.000 0.191 149 E C 0.371 176.960 176.600 -0.018 0.000 1.041 149 E CA 0.062 56.453 56.400 -0.016 0.000 0.883 149 E CB 0.688 30.378 29.700 -0.017 0.000 1.024 149 E HN 0.425 nan 8.360 nan 0.000 0.470 150 G N 1.762 110.551 108.800 -0.018 0.000 2.136 150 G HA2 -0.275 3.689 3.960 0.005 0.000 0.242 150 G HA3 -0.275 3.689 3.960 0.005 0.000 0.242 150 G C 0.116 174.989 174.900 -0.045 0.000 0.989 150 G CA -0.162 44.922 45.100 -0.026 0.000 0.682 150 G HN 0.271 nan 8.290 nan 0.000 0.522 151 I N 1.385 121.927 120.570 -0.045 0.000 2.354 151 I HA 0.268 4.441 4.170 0.005 0.000 0.286 151 I C -0.299 175.775 176.117 -0.072 0.000 1.007 151 I CA -0.997 60.264 61.300 -0.065 0.000 1.167 151 I CB 1.107 39.078 38.000 -0.049 0.000 1.320 151 I HN -0.026 nan 8.210 nan 0.000 0.458 152 N N 5.397 124.019 118.700 -0.130 0.000 2.529 152 N HA 0.327 5.070 4.740 0.005 0.000 0.278 152 N C -0.796 174.655 175.510 -0.100 0.000 1.146 152 N CA -0.209 52.753 53.050 -0.146 0.000 0.980 152 N CB 1.616 39.830 38.487 -0.455 0.000 1.124 152 N HN 0.489 nan 8.380 nan 0.000 0.458 153 C N 1.057 120.358 119.300 0.002 0.000 2.667 153 C HA 0.438 4.901 4.460 0.005 0.000 0.323 153 C C 0.429 175.461 174.990 0.070 0.000 1.214 153 C CA -0.907 58.117 59.018 0.010 0.000 1.721 153 C CB 1.324 29.063 27.740 -0.002 0.000 2.275 153 C HN 0.673 nan 8.230 nan 0.000 0.491 154 N N 1.948 120.673 118.700 0.041 0.000 2.524 154 N HA 0.323 5.066 4.740 0.005 0.000 0.261 154 N C -1.368 174.166 175.510 0.040 0.000 0.998 154 N CA -0.316 52.772 53.050 0.063 0.000 0.915 154 N CB 0.519 39.036 38.487 0.050 0.000 1.187 154 N HN 0.544 nan 8.380 nan 0.000 0.507 155 L N 2.756 124.000 121.223 0.036 0.000 2.295 155 L HA 0.281 4.625 4.340 0.005 0.000 0.288 155 L C 1.114 177.998 176.870 0.024 0.000 1.079 155 L CA 0.117 54.962 54.840 0.009 0.000 0.830 155 L CB 0.278 42.329 42.059 -0.014 0.000 1.200 155 L HN 0.528 nan 8.230 nan 0.000 0.438 156 T N 3.304 117.879 114.554 0.036 0.000 2.889 156 T HA 0.538 4.891 4.350 0.005 0.000 0.278 156 T C 0.914 175.560 174.700 -0.089 0.000 0.995 156 T CA -0.487 61.661 62.100 0.079 0.000 0.966 156 T CB 0.675 69.663 68.868 0.201 0.000 1.237 156 T HN 0.561 nan 8.240 nan 0.000 0.591 157 L N 0.218 121.223 121.223 -0.364 0.000 3.678 157 L HA -0.133 4.211 4.340 0.005 0.000 0.425 157 L C -0.134 176.324 176.870 -0.687 0.000 1.240 157 L CA -0.021 54.322 54.840 -0.829 0.000 0.876 157 L CB -1.429 40.469 42.059 -0.268 0.000 1.766 157 L HN 0.486 nan 8.230 nan 0.000 0.917 158 L N -0.659 120.152 121.223 -0.687 0.000 2.260 158 L HA 0.323 4.666 4.340 0.005 0.000 0.289 158 L C 0.651 177.167 176.870 -0.589 0.000 1.057 158 L CA -0.166 54.440 54.840 -0.389 0.000 0.811 158 L CB 0.675 42.632 42.059 -0.171 0.000 1.184 158 L HN 0.061 nan 8.230 nan 0.000 0.429 159 F N 0.812 120.736 119.950 -0.044 0.000 2.577 159 F HA 0.159 4.690 4.527 0.005 0.000 0.276 159 F C 1.397 177.186 175.800 -0.018 0.000 1.032 159 F CA -0.126 57.847 58.000 -0.044 0.000 1.297 159 F CB 0.060 39.002 39.000 -0.097 0.000 1.061 159 F HN 0.490 nan 8.300 nan 0.000 0.680 160 S N -0.384 115.438 115.700 0.204 0.000 2.687 160 S HA 0.215 4.688 4.470 0.005 0.000 0.283 160 S C 0.580 175.250 174.600 0.117 0.000 1.170 160 S CA -0.551 57.723 58.200 0.124 0.000 1.008 160 S CB 0.968 64.221 63.200 0.088 0.000 1.026 160 S HN 0.194 nan 8.310 nan 0.000 0.541 161 F N 1.626 121.569 119.950 -0.011 0.000 2.234 161 F HA 0.108 4.639 4.527 0.006 0.000 0.299 161 F C 2.363 178.154 175.800 -0.014 0.000 1.087 161 F CA 1.295 59.274 58.000 -0.035 0.000 1.340 161 F CB -0.837 38.120 39.000 -0.073 0.000 1.031 161 F HN 0.774 nan 8.300 nan 0.000 0.500 162 A N -0.059 122.783 122.820 0.036 0.000 1.933 162 A HA -0.230 4.093 4.320 0.005 0.000 0.218 162 A C 2.155 179.828 177.584 0.147 0.000 1.175 162 A CA 1.834 53.889 52.037 0.031 0.000 0.628 162 A CB -0.761 18.199 19.000 -0.066 0.000 0.814 162 A HN 0.572 nan 8.150 nan 0.000 0.444 163 Q N -0.769 119.134 119.800 0.171 0.000 2.046 163 Q HA -0.082 4.261 4.340 0.005 0.000 0.200 163 Q C 2.484 178.509 176.000 0.041 0.000 0.975 163 Q CA 1.317 57.275 55.803 0.257 0.000 0.836 163 Q CB -0.376 28.471 28.738 0.182 0.000 0.896 163 Q HN 0.684 nan 8.270 nan 0.000 0.428 164 A N 1.358 124.116 122.820 -0.103 0.000 1.908 164 A HA -0.244 4.080 4.320 0.005 0.000 0.218 164 A C 2.037 179.519 177.584 -0.169 0.000 1.181 164 A CA 1.676 53.631 52.037 -0.137 0.000 0.627 164 A CB -0.561 18.286 19.000 -0.256 0.000 0.818 164 A HN 0.255 nan 8.150 nan 0.000 0.445 165 R N -0.424 119.806 120.500 -0.449 0.000 2.073 165 R HA -0.085 4.258 4.340 0.005 0.000 0.234 165 R C 2.301 178.479 176.300 -0.204 0.000 1.134 165 R CA 1.496 57.348 56.100 -0.414 0.000 0.952 165 R CB -0.446 29.562 30.300 -0.487 0.000 0.850 165 R HN 0.418 nan 8.270 nan 0.000 0.433 166 A N 0.335 123.118 122.820 -0.062 0.000 1.933 166 A HA -0.177 4.146 4.320 0.005 0.000 0.218 166 A C 2.453 179.933 177.584 -0.172 0.000 1.175 166 A CA 1.590 53.595 52.037 -0.053 0.000 0.628 166 A CB -0.875 18.139 19.000 0.022 0.000 0.814 166 A HN 0.602 nan 8.150 nan 0.000 0.444 167 C N -1.223 117.990 119.300 -0.144 0.000 2.446 167 C HA 0.092 4.555 4.460 0.005 0.000 0.277 167 C C 3.326 178.186 174.990 -0.216 0.000 1.275 167 C CA 0.725 59.659 59.018 -0.140 0.000 1.727 167 C CB -1.269 26.448 27.740 -0.039 0.000 2.010 167 C HN 0.712 nan 8.230 nan 0.000 0.486 168 A N 0.560 123.154 122.820 -0.377 0.000 1.902 168 A HA -0.206 4.118 4.320 0.005 0.000 0.217 168 A C 1.956 179.171 177.584 -0.614 0.000 1.181 168 A CA 1.659 53.211 52.037 -0.809 0.000 0.623 168 A CB -0.576 17.411 19.000 -1.688 0.000 0.818 168 A HN 0.717 nan 8.150 nan 0.000 0.443 169 E N -0.422 119.529 120.200 -0.415 0.000 2.268 169 E HA 0.004 4.357 4.350 0.005 0.000 0.195 169 E C 1.840 178.363 176.600 -0.129 0.000 0.995 169 E CA 0.648 56.941 56.400 -0.179 0.000 0.836 169 E CB -0.170 29.475 29.700 -0.091 0.000 0.763 169 E HN 0.619 nan 8.360 nan 0.000 0.491 170 A N 0.367 123.083 122.820 -0.174 0.000 2.251 170 A HA 0.257 4.581 4.320 0.005 0.000 0.209 170 A C 1.658 179.178 177.584 -0.106 0.000 1.187 170 A CA 0.621 52.565 52.037 -0.155 0.000 0.823 170 A CB -0.264 18.609 19.000 -0.211 0.000 0.846 170 A HN 0.278 nan 8.150 nan 0.000 0.486 171 G N -0.031 108.709 108.800 -0.101 0.000 2.221 171 G HA2 -0.140 3.823 3.960 0.005 0.000 0.265 171 G HA3 -0.140 3.823 3.960 0.005 0.000 0.265 171 G C 0.418 175.300 174.900 -0.030 0.000 1.041 171 G CA 0.555 45.623 45.100 -0.053 0.000 0.807 171 G HN 1.754 nan 8.290 nan 0.000 0.502 172 V N -2.961 116.928 119.914 -0.041 0.000 2.963 172 V HA 0.627 4.750 4.120 0.005 0.000 0.306 172 V C 1.574 177.709 176.094 0.069 0.000 1.077 172 V CA 0.396 62.706 62.300 0.016 0.000 1.124 172 V CB 0.922 32.745 31.823 0.000 0.000 0.987 172 V HN 0.417 nan 8.190 nan 0.000 0.487 173 F N 3.047 122.989 119.950 -0.013 0.000 2.146 173 F HA 0.245 4.775 4.527 0.006 0.000 0.298 173 F C 0.643 176.459 175.800 0.027 0.000 1.096 173 F CA 1.884 59.887 58.000 0.004 0.000 1.275 173 F CB 0.276 39.271 39.000 -0.008 0.000 1.008 173 F HN 0.589 nan 8.300 nan 0.000 0.480 174 L N 0.396 121.737 121.223 0.196 0.000 2.556 174 L HA 0.431 4.774 4.340 0.005 0.000 0.257 174 L C -1.433 175.498 176.870 0.101 0.000 0.955 174 L CA -1.049 53.866 54.840 0.124 0.000 0.850 174 L CB 2.098 44.303 42.059 0.244 0.000 1.398 174 L HN 0.053 nan 8.230 nan 0.000 0.412 175 I N -0.304 120.308 120.570 0.068 0.000 2.646 175 I HA 0.620 4.793 4.170 0.005 0.000 0.299 175 I C -0.767 175.367 176.117 0.028 0.000 1.036 175 I CA -0.514 60.809 61.300 0.039 0.000 1.074 175 I CB 2.318 40.323 38.000 0.009 0.000 1.258 175 I HN 0.472 nan 8.210 nan 0.000 0.430 176 S N 5.230 120.956 115.700 0.043 0.000 2.217 176 S HA 0.379 4.853 4.470 0.005 0.000 0.168 176 S C -2.457 172.204 174.600 0.102 0.000 1.526 176 S CA -1.066 57.171 58.200 0.063 0.000 1.150 176 S CB 0.122 63.392 63.200 0.117 0.000 1.158 176 S HN 0.548 nan 8.310 nan 0.000 0.473 177 P HA 0.199 nan 4.420 nan 0.000 0.271 177 P C -0.651 176.677 177.300 0.045 0.000 1.216 177 P CA -0.309 62.791 63.100 0.000 0.000 0.771 177 P CB 0.394 32.059 31.700 -0.057 0.000 0.864 178 F N 1.990 121.711 119.950 -0.382 0.000 2.382 178 F HA 0.109 4.639 4.527 0.005 0.000 0.331 178 F C 1.635 177.294 175.800 -0.234 0.000 1.121 178 F CA -0.339 57.450 58.000 -0.351 0.000 1.183 178 F CB 0.563 39.301 39.000 -0.437 0.000 1.207 178 F HN 0.090 nan 8.300 nan 0.000 0.555 179 V N 1.114 120.922 119.914 -0.177 0.000 3.001 179 V HA 0.120 4.243 4.120 0.005 0.000 0.228 179 V C 2.058 178.127 176.094 -0.041 0.000 1.204 179 V CA 1.177 63.401 62.300 -0.126 0.000 1.247 179 V CB -0.641 31.037 31.823 -0.242 0.000 1.093 179 V HN 0.909 nan 8.190 nan 0.000 0.504 180 G N 0.583 109.309 108.800 -0.124 0.000 2.440 180 G HA2 -0.235 3.728 3.960 0.005 0.000 0.218 180 G HA3 -0.235 3.728 3.960 0.005 0.000 0.218 180 G C 1.615 176.579 174.900 0.105 0.000 1.154 180 G CA 0.836 45.932 45.100 -0.007 0.000 0.767 180 G HN 0.400 nan 8.290 nan 0.000 0.552 181 R N -0.219 120.407 120.500 0.209 0.000 2.189 181 R HA 0.111 4.455 4.340 0.005 0.000 0.223 181 R C 2.459 178.940 176.300 0.301 0.000 1.092 181 R CA 0.626 56.905 56.100 0.299 0.000 0.989 181 R CB -0.281 30.317 30.300 0.496 0.000 0.876 181 R HN 0.414 nan 8.270 nan 0.000 0.457 182 I N 0.501 121.258 120.570 0.313 0.000 2.353 182 I HA -0.236 3.937 4.170 0.005 0.000 0.248 182 I C 2.276 178.578 176.117 0.309 0.000 1.119 182 I CA 0.636 62.122 61.300 0.309 0.000 1.417 182 I CB -0.154 37.994 38.000 0.246 0.000 1.078 182 I HN 0.118 nan 8.210 nan 0.000 0.421 183 L N 1.018 122.328 121.223 0.145 0.000 2.046 183 L HA -0.225 4.119 4.340 0.005 0.000 0.208 183 L C 1.945 178.896 176.870 0.134 0.000 1.077 183 L CA 2.016 56.878 54.840 0.038 0.000 0.747 183 L CB -0.752 41.290 42.059 -0.027 0.000 0.896 183 L HN 0.158 nan 8.230 nan 0.000 0.432 184 D N -1.106 119.385 120.400 0.152 0.000 2.123 184 D HA -0.280 4.363 4.640 0.005 0.000 0.196 184 D C 1.778 178.161 176.300 0.138 0.000 0.992 184 D CA 1.681 55.758 54.000 0.129 0.000 0.833 184 D CB -0.527 40.344 40.800 0.117 0.000 0.954 184 D HN 0.597 nan 8.370 nan 0.000 0.455 185 W N 0.428 121.741 121.300 0.022 0.000 2.358 185 W HA -0.236 4.427 4.660 0.005 0.000 0.303 185 W C 2.072 178.536 176.519 -0.092 0.000 1.208 185 W CA 1.284 58.589 57.345 -0.066 0.000 1.274 185 W CB -0.512 28.868 29.460 -0.132 0.000 1.138 185 W HN -0.035 nan 8.180 nan 0.000 0.515 186 Y N 0.521 120.964 120.300 0.239 0.000 2.242 186 Y HA -0.153 4.401 4.550 0.005 0.000 0.291 186 Y C 2.423 178.341 175.900 0.031 0.000 1.137 186 Y CA 2.005 60.187 58.100 0.135 0.000 1.181 186 Y CB -0.700 37.833 38.460 0.122 0.000 0.989 186 Y HN -0.131 nan 8.280 nan 0.000 0.527 187 K N -0.601 119.906 120.400 0.179 0.000 2.148 187 K HA -0.096 4.227 4.320 0.005 0.000 0.204 187 K C 2.100 178.696 176.600 -0.007 0.000 1.050 187 K CA 1.063 57.435 56.287 0.142 0.000 0.942 187 K CB -0.167 32.410 32.500 0.128 0.000 0.724 187 K HN 0.273 nan 8.250 nan 0.000 0.446 188 A N 0.765 123.507 122.820 -0.131 0.000 2.095 188 A HA 0.039 4.362 4.320 0.005 0.000 0.212 188 A C 1.191 178.563 177.584 -0.353 0.000 1.162 188 A CA 0.555 52.462 52.037 -0.217 0.000 0.753 188 A CB 0.205 19.069 19.000 -0.226 0.000 0.840 188 A HN 0.172 nan 8.150 nan 0.000 0.468 189 N N -0.675 117.684 118.700 -0.567 0.000 2.200 189 N HA 0.104 4.848 4.740 0.005 0.000 0.224 189 N C -0.436 174.814 175.510 -0.433 0.000 1.179 189 N CA 0.280 52.925 53.050 -0.675 0.000 0.877 189 N CB 1.142 38.786 38.487 -1.406 0.000 1.072 189 N HN 0.265 nan 8.380 nan 0.000 0.519 190 T N -0.577 113.844 114.554 -0.222 0.000 2.865 190 T HA 0.117 4.470 4.350 0.005 0.000 0.294 190 T C 0.475 175.174 174.700 -0.003 0.000 1.119 190 T CA -0.409 61.661 62.100 -0.049 0.000 1.007 190 T CB 2.400 71.347 68.868 0.132 0.000 1.225 190 T HN -0.057 nan 8.240 nan 0.000 0.515 191 D N 1.163 121.574 120.400 0.018 0.000 2.103 191 D HA -0.003 4.641 4.640 0.005 0.000 0.199 191 D C 0.722 177.022 176.300 0.000 0.000 0.978 191 D CA 1.178 55.178 54.000 0.001 0.000 0.829 191 D CB 0.103 40.902 40.800 -0.002 0.000 0.981 191 D HN 0.345 nan 8.370 nan 0.000 0.464 192 K N 0.212 120.614 120.400 0.002 0.000 2.402 192 K HA -0.002 4.321 4.320 0.005 0.000 0.285 192 K C 0.305 176.883 176.600 -0.036 0.000 1.054 192 K CA 0.019 56.240 56.287 -0.110 0.000 1.001 192 K CB 0.442 32.776 32.500 -0.277 0.000 0.946 192 K HN -0.051 nan 8.250 nan 0.000 0.473 193 K N 2.895 123.267 120.400 -0.047 0.000 2.360 193 K HA 0.105 4.428 4.320 0.005 0.000 0.196 193 K C -0.346 176.312 176.600 0.096 0.000 1.049 193 K CA 0.514 56.849 56.287 0.079 0.000 1.049 193 K CB 0.767 33.292 32.500 0.042 0.000 0.881 193 K HN 0.613 nan 8.250 nan 0.000 0.542 194 E N 0.358 120.504 120.200 -0.090 0.000 2.210 194 E HA 0.361 4.715 4.350 0.005 0.000 0.266 194 E C -1.362 175.107 176.600 -0.218 0.000 0.883 194 E CA -0.679 55.704 56.400 -0.028 0.000 0.761 194 E CB 1.549 31.228 29.700 -0.035 0.000 1.156 194 E HN -0.099 nan 8.360 nan 0.000 0.412 195 Y N 0.455 120.768 120.300 0.021 0.000 2.425 195 Y HA 0.502 5.056 4.550 0.006 0.000 0.344 195 Y C 0.182 176.088 175.900 0.010 0.000 0.969 195 Y CA -1.071 57.036 58.100 0.013 0.000 1.052 195 Y CB 1.841 40.305 38.460 0.007 0.000 1.215 195 Y HN 0.585 nan 8.280 nan 0.000 0.451 196 A N 4.443 127.338 122.820 0.126 0.000 2.371 196 A HA 0.365 4.688 4.320 0.005 0.000 0.257 196 A C -1.737 175.903 177.584 0.093 0.000 1.089 196 A CA -1.275 50.809 52.037 0.079 0.000 0.794 196 A CB 0.171 19.197 19.000 0.042 0.000 1.029 196 A HN 0.658 nan 8.150 nan 0.000 0.488 197 P HA -0.281 nan 4.420 nan 0.000 0.217 197 P C 1.557 178.882 177.300 0.041 0.000 1.158 197 P CA 2.752 65.882 63.100 0.049 0.000 0.887 197 P CB 0.146 31.863 31.700 0.028 0.000 0.792 198 A N -0.003 122.837 122.820 0.034 0.000 2.067 198 A HA -0.183 4.140 4.320 0.005 0.000 0.219 198 A C 1.885 179.490 177.584 0.035 0.000 1.158 198 A CA 1.539 53.591 52.037 0.025 0.000 0.661 198 A CB -0.983 18.027 19.000 0.018 0.000 0.801 198 A HN 0.441 nan 8.150 nan 0.000 0.452 199 E N -0.456 119.782 120.200 0.062 0.000 2.498 199 E HA 0.043 4.396 4.350 0.005 0.000 0.203 199 E C -0.315 176.347 176.600 0.102 0.000 1.013 199 E CA -0.378 56.073 56.400 0.085 0.000 0.927 199 E CB -0.178 29.586 29.700 0.107 0.000 1.012 199 E HN 0.355 nan 8.360 nan 0.000 0.482 200 D N 2.620 123.053 120.400 0.057 0.000 2.472 200 D HA -0.004 4.639 4.640 0.005 0.000 0.248 200 D C -1.451 174.754 176.300 -0.159 0.000 1.174 200 D CA -1.755 52.203 54.000 -0.070 0.000 0.883 200 D CB 1.540 42.325 40.800 -0.024 0.000 1.149 200 D HN -0.059 nan 8.370 nan 0.000 0.488 201 P HA -0.096 nan 4.420 nan 0.000 0.216 201 P C 1.258 178.454 177.300 -0.174 0.000 1.150 201 P CA 1.360 64.234 63.100 -0.377 0.000 0.843 201 P CB 0.144 31.317 31.700 -0.878 0.000 0.787 202 G N -0.539 108.189 108.800 -0.121 0.000 2.402 202 G HA2 -0.204 3.759 3.960 0.005 0.000 0.216 202 G HA3 -0.204 3.759 3.960 0.005 0.000 0.216 202 G C 1.613 176.509 174.900 -0.006 0.000 1.162 202 G CA 0.574 45.659 45.100 -0.025 0.000 0.777 202 G HN 0.156 nan 8.290 nan 0.000 0.539 203 V N 0.594 120.504 119.914 -0.007 0.000 2.343 203 V HA -0.160 3.964 4.120 0.005 0.000 0.247 203 V C 3.032 179.133 176.094 0.012 0.000 1.051 203 V CA 1.443 63.755 62.300 0.020 0.000 1.036 203 V CB -0.328 31.508 31.823 0.022 0.000 0.654 203 V HN 0.243 nan 8.190 nan 0.000 0.451 204 V N -0.304 119.606 119.914 -0.007 0.000 2.407 204 V HA -0.254 3.869 4.120 0.005 0.000 0.248 204 V C 2.658 178.767 176.094 0.026 0.000 1.055 204 V CA 2.286 64.588 62.300 0.004 0.000 1.049 204 V CB -0.684 31.129 31.823 -0.018 0.000 0.662 204 V HN 0.630 nan 8.190 nan 0.000 0.455 205 S N -0.140 115.573 115.700 0.021 0.000 2.348 205 S HA -0.174 4.299 4.470 0.005 0.000 0.221 205 S C 2.003 176.644 174.600 0.067 0.000 1.033 205 S CA 2.036 60.267 58.200 0.052 0.000 1.010 205 S CB -0.235 62.995 63.200 0.051 0.000 0.891 205 S HN 0.323 nan 8.310 nan 0.000 0.442 206 V N 1.646 121.588 119.914 0.046 0.000 2.407 206 V HA -0.112 4.012 4.120 0.005 0.000 0.248 206 V C 2.692 178.837 176.094 0.084 0.000 1.055 206 V CA 2.088 64.416 62.300 0.046 0.000 1.049 206 V CB -1.033 30.810 31.823 0.034 0.000 0.662 206 V HN 0.500 nan 8.190 nan 0.000 0.455 207 S N -0.286 115.458 115.700 0.073 0.000 2.368 207 S HA -0.224 4.250 4.470 0.005 0.000 0.225 207 S C 1.909 176.613 174.600 0.174 0.000 1.030 207 S CA 1.651 59.908 58.200 0.095 0.000 0.999 207 S CB -0.282 62.949 63.200 0.053 0.000 0.844 207 S HN 0.717 nan 8.310 nan 0.000 0.459 208 E N 0.691 120.982 120.200 0.151 0.000 2.106 208 E HA -0.056 4.297 4.350 0.005 0.000 0.192 208 E C 1.975 178.750 176.600 0.292 0.000 0.984 208 E CA 0.875 57.389 56.400 0.190 0.000 0.806 208 E CB -0.262 29.515 29.700 0.128 0.000 0.750 208 E HN 0.484 nan 8.360 nan 0.000 0.458 209 I N 0.369 121.086 120.570 0.244 0.000 2.252 209 I HA -0.274 3.900 4.170 0.005 0.000 0.245 209 I C 2.427 178.632 176.117 0.147 0.000 1.102 209 I CA 1.037 62.450 61.300 0.188 0.000 1.385 209 I CB -0.263 37.719 38.000 -0.030 0.000 1.064 209 I HN 0.120 nan 8.210 nan 0.000 0.414 210 Y N 1.823 122.133 120.300 0.017 0.000 2.128 210 Y HA -0.321 4.232 4.550 0.005 0.000 0.284 210 Y C 2.752 178.730 175.900 0.131 0.000 1.154 210 Y CA 1.690 59.809 58.100 0.032 0.000 1.149 210 Y CB -0.150 38.331 38.460 0.035 0.000 0.976 210 Y HN 0.140 nan 8.280 nan 0.000 0.505 211 Q N -0.763 119.217 119.800 0.300 0.000 2.061 211 Q HA -0.269 4.074 4.340 0.005 0.000 0.204 211 Q C 2.183 178.237 176.000 0.089 0.000 0.984 211 Q CA 2.107 58.010 55.803 0.166 0.000 0.846 211 Q CB -1.158 27.718 28.738 0.231 0.000 0.902 211 Q HN 0.719 nan 8.270 nan 0.000 0.421 212 Y N 0.153 120.581 120.300 0.214 0.000 2.181 212 Y HA -0.294 4.260 4.550 0.005 0.000 0.288 212 Y C 1.958 178.127 175.900 0.448 0.000 1.146 212 Y CA 1.465 59.794 58.100 0.381 0.000 1.164 212 Y CB -0.252 38.541 38.460 0.555 0.000 0.982 212 Y HN 0.048 nan 8.280 nan 0.000 0.515 213 Y N 0.541 120.960 120.300 0.198 0.000 2.163 213 Y HA -0.198 4.355 4.550 0.005 0.000 0.288 213 Y C 2.323 178.178 175.900 -0.075 0.000 1.136 213 Y CA 1.531 59.715 58.100 0.140 0.000 1.147 213 Y CB -0.518 37.969 38.460 0.046 0.000 0.987 213 Y HN 0.005 nan 8.280 nan 0.000 0.509 214 K N 0.209 120.521 120.400 -0.147 0.000 2.097 214 K HA -0.174 4.149 4.320 0.005 0.000 0.205 214 K C 1.991 178.273 176.600 -0.531 0.000 1.050 214 K CA 1.180 57.278 56.287 -0.314 0.000 0.938 214 K CB -0.543 31.723 32.500 -0.389 0.000 0.718 214 K HN 0.450 nan 8.250 nan 0.000 0.442 215 E N 0.398 120.083 120.200 -0.858 0.000 2.160 215 E HA -0.188 4.165 4.350 0.005 0.000 0.195 215 E C 0.589 176.739 176.600 -0.751 0.000 0.991 215 E CA 1.134 56.895 56.400 -1.064 0.000 0.810 215 E CB 0.051 29.210 29.700 -0.900 0.000 0.742 215 E HN 0.467 nan 8.360 nan 0.000 0.466 216 H N -1.933 116.865 119.070 -0.453 0.000 2.542 216 H HA 0.295 4.854 4.556 0.005 0.000 0.283 216 H C 0.766 175.743 175.328 -0.585 0.000 1.059 216 H CA 0.432 56.170 56.048 -0.517 0.000 1.162 216 H CB 1.278 30.633 29.762 -0.678 0.000 1.539 216 H HN 0.277 nan 8.280 nan 0.000 0.543 217 G N 0.313 108.922 108.800 -0.317 0.000 2.179 217 G HA2 -0.352 3.611 3.960 0.005 0.000 0.257 217 G HA3 -0.352 3.611 3.960 0.005 0.000 0.257 217 G C -0.447 174.299 174.900 -0.257 0.000 1.010 217 G CA -0.171 44.780 45.100 -0.249 0.000 0.736 217 G HN 0.336 nan 8.290 nan 0.000 0.513 218 Y N 0.431 120.638 120.300 -0.154 0.000 2.511 218 Y HA 0.315 4.868 4.550 0.005 0.000 0.332 218 Y C 1.695 177.513 175.900 -0.137 0.000 1.177 218 Y CA 0.232 58.210 58.100 -0.203 0.000 1.422 218 Y CB 0.634 38.840 38.460 -0.424 0.000 1.271 218 Y HN 0.306 nan 8.280 nan 0.000 0.550 219 E N 0.734 120.961 120.200 0.044 0.000 2.478 219 E HA -0.009 4.344 4.350 0.005 0.000 0.194 219 E C -0.005 176.555 176.600 -0.066 0.000 1.045 219 E CA 0.228 56.613 56.400 -0.025 0.000 0.868 219 E CB 0.121 29.791 29.700 -0.051 0.000 0.885 219 E HN 0.616 nan 8.360 nan 0.000 0.505 220 T N 1.960 116.503 114.554 -0.019 0.000 2.871 220 T HA 0.031 4.384 4.350 0.005 0.000 0.296 220 T C 0.297 175.023 174.700 0.043 0.000 0.998 220 T CA -0.073 62.019 62.100 -0.012 0.000 1.162 220 T CB 1.142 70.067 68.868 0.096 0.000 0.947 220 T HN -0.173 nan 8.240 nan 0.000 0.536 221 V N 4.821 124.671 119.914 -0.107 0.000 2.572 221 V HA 0.103 4.227 4.120 0.005 0.000 0.291 221 V C 0.478 176.590 176.094 0.029 0.000 1.039 221 V CA -0.368 61.900 62.300 -0.054 0.000 1.055 221 V CB 1.034 32.785 31.823 -0.120 0.000 0.969 221 V HN 0.653 nan 8.190 nan 0.000 0.482 222 V N 6.950 126.893 119.914 0.048 0.000 2.350 222 V HA 0.413 4.536 4.120 0.005 0.000 0.276 222 V C -0.010 176.120 176.094 0.060 0.000 1.028 222 V CA -0.227 62.084 62.300 0.017 0.000 0.860 222 V CB 1.169 33.008 31.823 0.027 0.000 0.990 222 V HN 0.901 nan 8.190 nan 0.000 0.453 223 M N 5.019 124.642 119.600 0.039 0.000 2.046 223 M HA 0.625 5.108 4.480 0.005 0.000 0.309 223 M C 0.415 176.737 176.300 0.037 0.000 0.935 223 M CA -0.337 54.996 55.300 0.056 0.000 0.915 223 M CB 0.985 33.620 32.600 0.060 0.000 1.474 223 M HN 0.733 nan 8.290 nan 0.000 0.415 224 G N 3.292 112.136 108.800 0.074 0.000 2.441 224 G HA2 0.564 4.527 3.960 0.005 0.000 0.243 224 G HA3 0.564 4.527 3.960 0.005 0.000 0.243 224 G C -0.753 174.131 174.900 -0.027 0.000 1.281 224 G CA -0.100 45.033 45.100 0.055 0.000 0.854 224 G HN 0.894 nan 8.290 nan 0.000 0.560 225 A N 1.164 123.743 122.820 -0.403 0.000 2.527 225 A HA 0.864 5.188 4.320 0.005 0.000 0.293 225 A C 0.318 177.187 177.584 -1.192 0.000 1.117 225 A CA 0.132 51.769 52.037 -0.668 0.000 0.723 225 A CB 1.263 19.891 19.000 -0.620 0.000 1.313 225 A HN 2.446 nan 8.150 nan 0.000 0.411 226 S N -1.117 113.981 115.700 -1.003 0.000 3.393 226 S HA -0.058 4.416 4.470 0.005 0.000 0.655 226 S C -0.957 173.095 174.600 -0.912 0.000 0.634 226 S CA 0.514 58.248 58.200 -0.776 0.000 1.428 226 S CB -1.450 61.307 63.200 -0.739 0.000 0.998 226 S HN 1.356 nan 8.310 nan 0.000 0.915 227 F N 4.673 124.571 119.950 -0.087 0.000 2.576 227 F HA 0.662 5.192 4.527 0.005 0.000 0.313 227 F C 1.284 177.071 175.800 -0.021 0.000 1.078 227 F CA -1.055 56.915 58.000 -0.050 0.000 0.921 227 F CB 1.440 40.404 39.000 -0.059 0.000 1.232 227 F HN 0.370 nan 8.300 nan 0.000 0.459 228 R N 0.871 121.480 120.500 0.182 0.000 2.307 228 R HA 0.237 4.581 4.340 0.005 0.000 0.200 228 R C -0.688 175.670 176.300 0.096 0.000 0.893 228 R CA 0.123 56.289 56.100 0.111 0.000 1.042 228 R CB -0.123 30.228 30.300 0.085 0.000 1.059 228 R HN 0.874 nan 8.270 nan 0.000 0.530 229 N N -1.414 117.349 118.700 0.105 0.000 2.961 229 N HA 0.078 4.821 4.740 0.005 0.000 0.245 229 N C 0.597 176.118 175.510 0.017 0.000 1.404 229 N CA -0.702 52.380 53.050 0.054 0.000 0.880 229 N CB 0.353 38.870 38.487 0.050 0.000 1.461 229 N HN -0.113 nan 8.380 nan 0.000 0.510 230 I N -3.353 117.203 120.570 -0.022 0.000 2.676 230 I HA 0.171 4.345 4.170 0.005 0.000 0.259 230 I C 1.625 177.703 176.117 -0.065 0.000 1.194 230 I CA 1.135 62.391 61.300 -0.074 0.000 1.473 230 I CB -0.623 37.336 38.000 -0.068 0.000 1.096 230 I HN 0.662 nan 8.210 nan 0.000 0.443 231 G N 1.575 110.363 108.800 -0.020 0.000 2.440 231 G HA2 -0.222 3.741 3.960 0.005 0.000 0.218 231 G HA3 -0.222 3.741 3.960 0.005 0.000 0.218 231 G C 1.495 176.390 174.900 -0.008 0.000 1.154 231 G CA 0.908 46.002 45.100 -0.008 0.000 0.767 231 G HN 0.566 nan 8.290 nan 0.000 0.552 232 E N 0.030 120.243 120.200 0.022 0.000 2.077 232 E HA -0.065 4.288 4.350 0.005 0.000 0.193 232 E C 2.503 179.091 176.600 -0.019 0.000 0.989 232 E CA 0.625 57.068 56.400 0.073 0.000 0.800 232 E CB -0.143 29.698 29.700 0.235 0.000 0.746 232 E HN 0.497 nan 8.360 nan 0.000 0.452 233 I N 1.084 121.525 120.570 -0.215 0.000 2.142 233 I HA -0.285 3.888 4.170 0.005 0.000 0.240 233 I C 2.357 178.350 176.117 -0.207 0.000 1.078 233 I CA 1.088 62.136 61.300 -0.420 0.000 1.343 233 I CB -0.264 37.409 38.000 -0.545 0.000 1.046 233 I HN 0.108 nan 8.210 nan 0.000 0.405 234 L N 0.174 121.317 121.223 -0.134 0.000 2.131 234 L HA -0.202 4.141 4.340 0.005 0.000 0.210 234 L C 2.387 179.215 176.870 -0.069 0.000 1.092 234 L CA 1.077 55.867 54.840 -0.082 0.000 0.759 234 L CB -0.555 41.471 42.059 -0.055 0.000 0.903 234 L HN 0.218 nan 8.230 nan 0.000 0.435 235 E N 0.405 120.572 120.200 -0.056 0.000 2.347 235 E HA -0.087 4.267 4.350 0.005 0.000 0.196 235 E C 1.620 178.183 176.600 -0.062 0.000 1.008 235 E CA 0.750 57.124 56.400 -0.045 0.000 0.852 235 E CB 0.068 29.759 29.700 -0.015 0.000 0.783 235 E HN 0.430 nan 8.360 nan 0.000 0.505 236 L N -0.166 121.016 121.223 -0.069 0.000 2.769 236 L HA 0.415 4.759 4.340 0.005 0.000 0.240 236 L C 0.352 177.152 176.870 -0.117 0.000 1.163 236 L CA -0.424 54.365 54.840 -0.085 0.000 0.962 236 L CB 0.203 42.251 42.059 -0.018 0.000 1.258 236 L HN -0.018 nan 8.230 nan 0.000 0.513 237 A N 0.372 123.127 122.820 -0.109 0.000 2.545 237 A HA 0.409 4.733 4.320 0.005 0.000 0.253 237 A C 1.325 178.820 177.584 -0.149 0.000 1.074 237 A CA 1.044 53.033 52.037 -0.081 0.000 0.760 237 A CB -0.182 18.783 19.000 -0.058 0.000 1.005 237 A HN 0.612 nan 8.150 nan 0.000 0.506 238 G N 0.688 109.447 108.800 -0.069 0.000 2.284 238 G HA2 -0.183 3.781 3.960 0.005 0.000 0.201 238 G HA3 -0.183 3.781 3.960 0.005 0.000 0.201 238 G C 0.635 175.469 174.900 -0.111 0.000 0.998 238 G CA 0.028 45.074 45.100 -0.090 0.000 0.651 238 G HN 1.412 nan 8.290 nan 0.000 0.489 239 C N 1.948 121.154 119.300 -0.156 0.000 2.679 239 C HA 0.411 4.875 4.460 0.005 0.000 0.417 239 C C 2.108 177.153 174.990 0.092 0.000 1.302 239 C CA 0.704 59.666 59.018 -0.094 0.000 1.973 239 C CB -0.074 27.635 27.740 -0.051 0.000 2.715 239 C HN 0.524 nan 8.230 nan 0.000 0.628 240 D N 1.904 122.430 120.400 0.210 0.000 2.160 240 D HA -0.108 4.536 4.640 0.005 0.000 0.189 240 D C 0.923 177.285 176.300 0.104 0.000 1.003 240 D CA 1.721 55.818 54.000 0.163 0.000 0.846 240 D CB 0.037 40.924 40.800 0.145 0.000 0.949 240 D HN 0.679 nan 8.370 nan 0.000 0.446 241 R N -1.334 119.221 120.500 0.092 0.000 2.781 241 R HA 0.716 5.059 4.340 0.005 0.000 0.269 241 R C -0.976 175.368 176.300 0.074 0.000 1.025 241 R CA -0.752 55.392 56.100 0.073 0.000 0.914 241 R CB 1.971 32.316 30.300 0.075 0.000 1.236 241 R HN -0.088 nan 8.270 nan 0.000 0.465 242 L N 0.413 121.675 121.223 0.065 0.000 2.505 242 L HA 0.353 4.696 4.340 0.005 0.000 0.266 242 L C -0.760 176.166 176.870 0.093 0.000 0.954 242 L CA -0.639 54.261 54.840 0.099 0.000 0.852 242 L CB 2.593 44.664 42.059 0.021 0.000 1.282 242 L HN 0.574 nan 8.230 nan 0.000 0.403 243 T N 4.530 119.170 114.554 0.144 0.000 2.749 243 T HA 0.717 5.070 4.350 0.005 0.000 0.287 243 T C -0.529 174.270 174.700 0.164 0.000 0.970 243 T CA -0.136 62.021 62.100 0.096 0.000 0.980 243 T CB 0.035 68.930 68.868 0.045 0.000 0.924 243 T HN 0.334 nan 8.240 nan 0.000 0.456 244 I N 3.841 124.458 120.570 0.078 0.000 2.569 244 I HA 0.599 4.772 4.170 0.005 0.000 0.296 244 I C 0.566 176.691 176.117 0.013 0.000 1.028 244 I CA -1.407 59.932 61.300 0.065 0.000 1.082 244 I CB 1.910 39.859 38.000 -0.085 0.000 1.264 244 I HN 0.657 nan 8.210 nan 0.000 0.429 245 A N 6.368 129.209 122.820 0.035 0.000 2.407 245 A HA 0.370 4.693 4.320 0.005 0.000 0.248 245 A C -1.768 175.788 177.584 -0.046 0.000 1.082 245 A CA -0.987 51.057 52.037 0.012 0.000 0.785 245 A CB -0.179 18.842 19.000 0.034 0.000 1.020 245 A HN 0.592 nan 8.150 nan 0.000 0.489 246 P HA -0.247 nan 4.420 nan 0.000 0.216 246 P C 1.665 178.928 177.300 -0.062 0.000 1.154 246 P CA 2.541 65.622 63.100 -0.032 0.000 0.865 246 P CB 0.121 31.877 31.700 0.093 0.000 0.789 247 A N -0.859 121.952 122.820 -0.016 0.000 1.908 247 A HA -0.179 4.144 4.320 0.005 0.000 0.218 247 A C 2.178 179.735 177.584 -0.046 0.000 1.181 247 A CA 1.582 53.615 52.037 -0.008 0.000 0.627 247 A CB -1.617 17.390 19.000 0.012 0.000 0.818 247 A HN 0.145 nan 8.150 nan 0.000 0.445 248 L N -1.163 120.019 121.223 -0.068 0.000 2.240 248 L HA -0.065 4.279 4.340 0.005 0.000 0.211 248 L C 2.302 179.068 176.870 -0.173 0.000 1.106 248 L CA 0.108 54.893 54.840 -0.092 0.000 0.793 248 L CB -0.331 41.684 42.059 -0.072 0.000 0.927 248 L HN 0.270 nan 8.230 nan 0.000 0.446 249 L N 0.321 121.374 121.223 -0.285 0.000 2.093 249 L HA -0.201 4.142 4.340 0.005 0.000 0.208 249 L C 2.533 179.138 176.870 -0.441 0.000 1.085 249 L CA 1.697 56.222 54.840 -0.525 0.000 0.755 249 L CB -0.769 40.676 42.059 -1.023 0.000 0.904 249 L HN 0.193 nan 8.230 nan 0.000 0.435 250 K N -0.401 119.850 120.400 -0.249 0.000 2.026 250 K HA -0.189 4.134 4.320 0.005 0.000 0.208 250 K C 1.927 178.525 176.600 -0.003 0.000 1.048 250 K CA 1.522 57.816 56.287 0.013 0.000 0.929 250 K CB -0.015 32.538 32.500 0.087 0.000 0.713 250 K HN 0.349 nan 8.250 nan 0.000 0.439 251 E N 0.552 120.729 120.200 -0.038 0.000 2.118 251 E HA -0.193 4.160 4.350 0.005 0.000 0.195 251 E C 2.082 178.661 176.600 -0.035 0.000 0.992 251 E CA 1.217 57.600 56.400 -0.027 0.000 0.804 251 E CB -0.045 29.636 29.700 -0.033 0.000 0.741 251 E HN 0.316 nan 8.360 nan 0.000 0.458 252 L N 0.249 121.432 121.223 -0.067 0.000 2.056 252 L HA -0.128 4.215 4.340 0.005 0.000 0.207 252 L C 2.493 179.347 176.870 -0.027 0.000 1.078 252 L CA 0.918 55.721 54.840 -0.062 0.000 0.749 252 L CB -0.339 41.659 42.059 -0.102 0.000 0.901 252 L HN 0.127 nan 8.230 nan 0.000 0.433 253 A N -0.474 122.343 122.820 -0.005 0.000 2.119 253 A HA -0.134 4.189 4.320 0.005 0.000 0.217 253 A C 1.964 179.571 177.584 0.039 0.000 1.153 253 A CA 1.149 53.213 52.037 0.045 0.000 0.692 253 A CB -0.256 18.828 19.000 0.140 0.000 0.799 253 A HN 0.481 nan 8.150 nan 0.000 0.458 254 E N 0.292 120.509 120.200 0.027 0.000 2.472 254 E HA 0.050 4.403 4.350 0.005 0.000 0.196 254 E C 0.147 176.753 176.600 0.010 0.000 1.033 254 E CA 0.306 56.719 56.400 0.022 0.000 0.886 254 E CB 0.270 29.984 29.700 0.024 0.000 0.944 254 E HN 0.617 nan 8.360 nan 0.000 0.492 255 S N 1.098 116.800 115.700 0.003 0.000 2.508 255 S HA 0.314 4.788 4.470 0.005 0.000 0.284 255 S C 0.004 174.605 174.600 0.000 0.000 1.192 255 S CA -0.924 57.276 58.200 -0.000 0.000 1.070 255 S CB 2.038 65.234 63.200 -0.007 0.000 1.004 255 S HN -0.111 nan 8.310 nan 0.000 0.493 256 E N 0.916 121.117 120.200 0.001 0.000 2.280 256 E HA 0.691 5.045 4.350 0.005 0.000 0.264 256 E C 0.426 177.027 176.600 0.002 0.000 1.064 256 E CA -0.025 56.376 56.400 0.002 0.000 0.900 256 E CB 1.290 30.991 29.700 0.002 0.000 1.123 256 E HN 1.260 nan 8.360 nan 0.000 0.418 257 G N -0.158 108.643 108.800 0.003 0.000 3.069 257 G HA2 0.223 4.186 3.960 0.005 0.000 0.686 257 G HA3 0.223 4.186 3.960 0.005 0.000 0.686 257 G C -0.437 174.469 174.900 0.009 0.000 1.161 257 G CA -0.467 44.637 45.100 0.006 0.000 0.804 257 G HN 0.598 nan 8.290 nan 0.000 0.608 258 A N 1.773 124.603 122.820 0.015 0.000 2.313 258 A HA 0.898 5.221 4.320 0.005 0.000 0.261 258 A C 0.919 178.532 177.584 0.047 0.000 1.090 258 A CA 0.246 52.299 52.037 0.028 0.000 0.807 258 A CB 0.388 19.406 19.000 0.030 0.000 1.055 258 A HN 2.170 nan 8.150 nan 0.000 0.492 259 I N -2.025 118.598 120.570 0.089 0.000 3.067 259 I HA 0.744 4.917 4.170 0.005 0.000 0.312 259 I C -0.299 175.913 176.117 0.159 0.000 1.073 259 I CA -0.964 60.395 61.300 0.099 0.000 1.016 259 I CB 2.125 40.178 38.000 0.089 0.000 1.227 259 I HN 0.819 nan 8.210 nan 0.000 0.456 260 E N 2.455 122.680 120.200 0.041 0.000 2.202 260 E HA 0.407 4.760 4.350 0.005 0.000 0.272 260 E C -0.830 175.580 176.600 -0.317 0.000 0.951 260 E CA -1.035 55.322 56.400 -0.073 0.000 0.813 260 E CB 1.992 31.654 29.700 -0.063 0.000 1.151 260 E HN 0.630 nan 8.360 nan 0.000 0.398 261 R N 1.508 121.592 120.500 -0.694 0.000 2.537 261 R HA 0.033 4.377 4.340 0.005 0.000 0.280 261 R C 0.295 176.380 176.300 -0.358 0.000 1.058 261 R CA -0.007 55.611 56.100 -0.803 0.000 1.057 261 R CB 0.546 30.300 30.300 -0.910 0.000 0.973 261 R HN 0.540 nan 8.270 nan 0.000 0.438 262 K N 3.728 123.963 120.400 -0.274 0.000 2.306 262 K HA 0.171 4.494 4.320 0.005 0.000 0.200 262 K C 0.264 176.769 176.600 -0.158 0.000 1.083 262 K CA 0.535 56.718 56.287 -0.172 0.000 0.959 262 K CB 0.362 32.781 32.500 -0.134 0.000 0.994 262 K HN 0.511 nan 8.250 nan 0.000 0.492 263 L N 2.251 123.338 121.223 -0.227 0.000 2.264 263 L HA 0.257 4.601 4.340 0.005 0.000 0.289 263 L C -0.449 176.320 176.870 -0.168 0.000 1.044 263 L CA -0.184 54.478 54.840 -0.298 0.000 0.807 263 L CB 1.423 43.068 42.059 -0.691 0.000 1.192 263 L HN -0.029 nan 8.230 nan 0.000 0.425 264 S N 1.953 117.696 115.700 0.071 0.000 2.547 264 S HA 0.487 4.960 4.470 0.005 0.000 0.270 264 S C -1.797 173.015 174.600 0.353 0.000 1.150 264 S CA -0.619 57.718 58.200 0.228 0.000 0.850 264 S CB 2.089 65.334 63.200 0.075 0.000 1.118 264 S HN 0.402 nan 8.310 nan 0.000 0.461 265 Y N 1.793 122.211 120.300 0.197 0.000 2.322 265 Y HA 0.442 4.995 4.550 0.005 0.000 0.324 265 Y C 0.785 176.716 175.900 0.052 0.000 1.027 265 Y CA -0.638 57.526 58.100 0.107 0.000 1.179 265 Y CB 1.307 39.802 38.460 0.059 0.000 1.136 265 Y HN 0.755 nan 8.280 nan 0.000 0.449 266 T N 0.736 114.969 114.554 -0.535 0.000 3.054 266 T HA 0.389 4.742 4.350 0.005 0.000 0.255 266 T C 0.897 175.282 174.700 -0.525 0.000 1.035 266 T CA 0.285 62.147 62.100 -0.397 0.000 0.941 266 T CB 0.027 68.774 68.868 -0.202 0.000 1.026 266 T HN 0.702 nan 8.240 nan 0.000 0.533 267 G N 0.613 108.790 108.800 -1.039 0.000 2.508 267 G HA2 0.527 4.490 3.960 0.005 0.000 0.278 267 G HA3 0.527 4.490 3.960 0.005 0.000 0.278 267 G C -0.595 174.148 174.900 -0.261 0.000 1.389 267 G CA -0.733 44.020 45.100 -0.579 0.000 1.050 267 G HN 0.456 nan 8.290 nan 0.000 0.522 268 E N -1.594 118.583 120.200 -0.038 0.000 2.227 268 E HA 0.400 4.754 4.350 0.005 0.000 0.268 268 E C -0.433 176.234 176.600 0.112 0.000 0.990 268 E CA -0.725 55.696 56.400 0.035 0.000 0.856 268 E CB 2.116 31.813 29.700 -0.005 0.000 1.159 268 E HN 0.117 nan 8.360 nan 0.000 0.401 269 V N 2.545 122.484 119.914 0.043 0.000 2.655 269 V HA 0.020 4.143 4.120 0.005 0.000 0.300 269 V C 0.260 176.295 176.094 -0.099 0.000 1.044 269 V CA 0.400 62.672 62.300 -0.048 0.000 1.095 269 V CB 0.404 32.179 31.823 -0.079 0.000 0.952 269 V HN 0.557 nan 8.190 nan 0.000 0.485 270 K N 2.568 122.843 120.400 -0.208 0.000 2.211 270 K HA 0.770 5.093 4.320 0.005 0.000 0.237 270 K C -0.064 176.463 176.600 -0.122 0.000 1.002 270 K CA -0.627 55.553 56.287 -0.179 0.000 0.885 270 K CB 1.508 33.845 32.500 -0.273 0.000 1.136 270 K HN 0.775 nan 8.250 nan 0.000 0.448 271 A N 1.515 124.312 122.820 -0.039 0.000 2.407 271 A HA 0.173 4.496 4.320 0.005 0.000 0.248 271 A C -0.246 177.389 177.584 0.085 0.000 1.082 271 A CA -0.101 51.935 52.037 -0.000 0.000 0.785 271 A CB 0.142 19.147 19.000 0.008 0.000 1.020 271 A HN 0.639 nan 8.150 nan 0.000 0.489 272 R N 1.856 122.370 120.500 0.024 0.000 2.410 272 R HA 0.421 4.764 4.340 0.005 0.000 0.288 272 R C -1.869 174.458 176.300 0.044 0.000 1.051 272 R CA -1.224 54.883 56.100 0.012 0.000 1.021 272 R CB 0.260 30.515 30.300 -0.076 0.000 1.032 272 R HN 0.710 nan 8.270 nan 0.000 0.481 273 P HA 0.201 nan 4.420 nan 0.000 0.289 273 P C -0.836 176.511 177.300 0.079 0.000 1.299 273 P CA -0.559 62.590 63.100 0.082 0.000 0.766 273 P CB 0.473 32.240 31.700 0.113 0.000 1.226 274 A N 0.313 123.179 122.820 0.078 0.000 2.366 274 A HA 0.238 4.561 4.320 0.005 0.000 0.249 274 A C 0.558 178.195 177.584 0.088 0.000 1.084 274 A CA -0.418 51.662 52.037 0.072 0.000 0.794 274 A CB -0.162 18.877 19.000 0.064 0.000 1.034 274 A HN 0.454 nan 8.150 nan 0.000 0.491 275 R N 0.166 120.716 120.500 0.083 0.000 2.590 275 R HA 0.224 4.567 4.340 0.005 0.000 0.274 275 R C -0.020 176.351 176.300 0.119 0.000 1.061 275 R CA -0.094 56.063 56.100 0.096 0.000 1.081 275 R CB 0.512 30.861 30.300 0.083 0.000 0.984 275 R HN 0.716 nan 8.270 nan 0.000 0.448 276 I N 1.956 122.614 120.570 0.148 0.000 2.575 276 I HA 0.014 4.188 4.170 0.005 0.000 0.285 276 I C 0.646 176.895 176.117 0.221 0.000 1.085 276 I CA 0.147 61.555 61.300 0.180 0.000 1.403 276 I CB 1.029 39.163 38.000 0.223 0.000 1.409 276 I HN 0.729 nan 8.210 nan 0.000 0.557 277 T N 1.762 116.401 114.554 0.143 0.000 2.881 277 T HA 0.213 4.566 4.350 0.005 0.000 0.278 277 T C 0.887 175.490 174.700 -0.162 0.000 0.982 277 T CA -0.474 61.672 62.100 0.077 0.000 0.989 277 T CB 1.475 70.359 68.868 0.027 0.000 1.058 277 T HN 0.775 nan 8.240 nan 0.000 0.529 278 E N 0.474 120.378 120.200 -0.492 0.000 2.085 278 E HA -0.168 4.186 4.350 0.005 0.000 0.194 278 E C 2.083 178.412 176.600 -0.453 0.000 0.994 278 E CA 1.552 57.268 56.400 -1.139 0.000 0.801 278 E CB -0.340 28.722 29.700 -1.062 0.000 0.743 278 E HN 0.665 nan 8.360 nan 0.000 0.453 279 S N 0.621 116.192 115.700 -0.214 0.000 2.368 279 S HA -0.181 4.292 4.470 0.005 0.000 0.225 279 S C 1.719 176.337 174.600 0.030 0.000 1.030 279 S CA 1.489 59.648 58.200 -0.069 0.000 0.999 279 S CB -0.261 62.912 63.200 -0.045 0.000 0.844 279 S HN 0.364 nan 8.310 nan 0.000 0.459 280 E N 0.192 120.416 120.200 0.041 0.000 2.106 280 E HA -0.109 4.245 4.350 0.005 0.000 0.192 280 E C 1.803 178.502 176.600 0.165 0.000 0.984 280 E CA 0.931 57.406 56.400 0.125 0.000 0.806 280 E CB -0.240 29.527 29.700 0.113 0.000 0.750 280 E HN 0.559 nan 8.360 nan 0.000 0.458 281 F N 1.801 121.733 119.950 -0.030 0.000 2.075 281 F HA -0.195 4.336 4.527 0.005 0.000 0.297 281 F C 1.935 177.754 175.800 0.032 0.000 1.113 281 F CA 1.387 59.391 58.000 0.007 0.000 1.218 281 F CB -0.199 38.759 39.000 -0.069 0.000 0.984 281 F HN -0.108 nan 8.300 nan 0.000 0.472 282 L N -0.547 120.671 121.223 -0.009 0.000 2.046 282 L HA -0.264 4.079 4.340 0.005 0.000 0.208 282 L C 2.574 179.406 176.870 -0.064 0.000 1.077 282 L CA 1.619 56.420 54.840 -0.066 0.000 0.747 282 L CB -1.079 41.001 42.059 0.036 0.000 0.896 282 L HN 0.521 nan 8.230 nan 0.000 0.432 283 W N 1.346 122.587 121.300 -0.097 0.000 2.354 283 W HA -0.232 4.431 4.660 0.006 0.000 0.315 283 W C 2.329 178.792 176.519 -0.093 0.000 1.206 283 W CA 1.736 59.035 57.345 -0.077 0.000 1.290 283 W CB -0.236 29.193 29.460 -0.052 0.000 1.152 283 W HN 0.267 nan 8.180 nan 0.000 0.489 284 Q N -1.040 118.691 119.800 -0.116 0.000 2.079 284 Q HA -0.286 4.057 4.340 0.005 0.000 0.200 284 Q C 2.122 177.957 176.000 -0.276 0.000 0.974 284 Q CA 2.057 57.758 55.803 -0.170 0.000 0.840 284 Q CB -0.653 28.101 28.738 0.026 0.000 0.898 284 Q HN 0.420 nan 8.270 nan 0.000 0.430 285 H N 1.074 119.882 119.070 -0.436 0.000 2.353 285 H HA -0.022 4.537 4.556 0.006 0.000 0.300 285 H C 1.478 176.588 175.328 -0.364 0.000 1.090 285 H CA 1.495 57.276 56.048 -0.444 0.000 1.327 285 H CB 0.096 29.437 29.762 -0.701 0.000 1.383 285 H HN 0.142 nan 8.280 nan 0.000 0.508 286 N N 0.307 118.756 118.700 -0.419 0.000 2.521 286 N HA -0.091 4.653 4.740 0.005 0.000 0.188 286 N C 1.027 176.231 175.510 -0.510 0.000 1.146 286 N CA 0.305 53.093 53.050 -0.437 0.000 0.893 286 N CB 0.156 38.460 38.487 -0.305 0.000 0.975 286 N HN 0.544 nan 8.380 nan 0.000 0.451 287 Q N 0.288 119.751 119.800 -0.561 0.000 2.432 287 Q HA -0.010 4.334 4.340 0.005 0.000 0.205 287 Q C -0.132 175.656 176.000 -0.354 0.000 0.945 287 Q CA 0.524 56.031 55.803 -0.493 0.000 0.924 287 Q CB 0.111 28.572 28.738 -0.461 0.000 1.016 287 Q HN 0.225 nan 8.270 nan 0.000 0.503 288 D N 0.429 120.591 120.400 -0.396 0.000 2.443 288 D HA 0.140 4.784 4.640 0.005 0.000 0.221 288 D C -1.931 174.094 176.300 -0.458 0.000 1.097 288 D CA -2.143 51.628 54.000 -0.382 0.000 0.865 288 D CB 1.671 42.247 40.800 -0.374 0.000 1.034 288 D HN -0.116 nan 8.370 nan 0.000 0.511 289 P HA -0.158 nan 4.420 nan 0.000 0.215 289 P C 1.671 178.556 177.300 -0.693 0.000 1.153 289 P CA 0.788 63.649 63.100 -0.398 0.000 0.853 289 P CB 0.130 31.707 31.700 -0.206 0.000 0.788 290 M N -0.075 118.787 119.600 -1.228 0.000 2.067 290 M HA -0.124 4.359 4.480 0.005 0.000 0.260 290 M C 1.924 177.635 176.300 -0.983 0.000 1.069 290 M CA 2.380 56.593 55.300 -1.811 0.000 1.117 290 M CB -1.289 30.301 32.600 -1.683 0.000 1.334 290 M HN -0.099 nan 8.290 nan 0.000 0.407 291 A N -0.262 122.155 122.820 -0.671 0.000 1.933 291 A HA -0.090 4.233 4.320 0.005 0.000 0.218 291 A C 2.230 179.542 177.584 -0.453 0.000 1.175 291 A CA 1.858 53.604 52.037 -0.485 0.000 0.628 291 A CB -1.085 17.690 19.000 -0.375 0.000 0.814 291 A HN 0.419 nan 8.150 nan 0.000 0.444 292 V N 0.562 120.182 119.914 -0.490 0.000 2.261 292 V HA -0.256 3.867 4.120 0.005 0.000 0.246 292 V C 2.245 178.223 176.094 -0.193 0.000 1.047 292 V CA 2.397 64.528 62.300 -0.282 0.000 1.015 292 V CB -0.835 30.828 31.823 -0.268 0.000 0.642 292 V HN 0.505 nan 8.190 nan 0.000 0.446 293 D N -0.111 120.140 120.400 -0.248 0.000 2.078 293 D HA -0.128 4.515 4.640 0.005 0.000 0.193 293 D C 2.285 178.445 176.300 -0.232 0.000 0.990 293 D CA 1.077 54.985 54.000 -0.155 0.000 0.827 293 D CB -0.321 40.474 40.800 -0.009 0.000 0.975 293 D HN 0.228 nan 8.370 nan 0.000 0.451 294 K N 0.323 120.441 120.400 -0.471 0.000 2.097 294 K HA -0.090 4.234 4.320 0.005 0.000 0.206 294 K C 2.106 178.355 176.600 -0.585 0.000 1.049 294 K CA 0.236 56.094 56.287 -0.715 0.000 0.933 294 K CB -0.639 30.965 32.500 -1.493 0.000 0.717 294 K HN 0.164 nan 8.250 nan 0.000 0.442 295 L N 1.048 122.043 121.223 -0.380 0.000 1.994 295 L HA -0.081 4.263 4.340 0.005 0.000 0.208 295 L C 2.186 179.057 176.870 0.001 0.000 1.071 295 L CA 2.105 56.943 54.840 -0.002 0.000 0.745 295 L CB -0.939 41.223 42.059 0.171 0.000 0.892 295 L HN 0.125 nan 8.230 nan 0.000 0.431 296 A N -0.779 122.048 122.820 0.011 0.000 1.902 296 A HA -0.269 4.055 4.320 0.005 0.000 0.217 296 A C 2.347 179.933 177.584 0.003 0.000 1.181 296 A CA 1.824 53.896 52.037 0.058 0.000 0.623 296 A CB -0.814 18.216 19.000 0.050 0.000 0.818 296 A HN 0.656 nan 8.150 nan 0.000 0.443 297 E N -0.495 119.669 120.200 -0.059 0.000 2.051 297 E HA -0.124 4.230 4.350 0.005 0.000 0.192 297 E C 2.089 178.621 176.600 -0.113 0.000 0.991 297 E CA 1.087 57.444 56.400 -0.072 0.000 0.799 297 E CB -0.469 29.178 29.700 -0.087 0.000 0.748 297 E HN 0.495 nan 8.360 nan 0.000 0.449 298 G N 1.311 110.016 108.800 -0.158 0.000 2.442 298 G HA2 -0.244 3.719 3.960 0.005 0.000 0.219 298 G HA3 -0.244 3.719 3.960 0.005 0.000 0.219 298 G C 1.598 176.302 174.900 -0.327 0.000 1.141 298 G CA 0.928 45.852 45.100 -0.294 0.000 0.763 298 G HN 0.270 nan 8.290 nan 0.000 0.554 299 I N -0.128 120.374 120.570 -0.112 0.000 2.252 299 I HA -0.106 4.067 4.170 0.005 0.000 0.245 299 I C 3.044 179.182 176.117 0.035 0.000 1.102 299 I CA 0.709 62.007 61.300 -0.004 0.000 1.385 299 I CB -0.201 37.812 38.000 0.022 0.000 1.064 299 I HN 0.089 nan 8.210 nan 0.000 0.414 300 R N 0.978 121.490 120.500 0.018 0.000 2.083 300 R HA -0.180 4.163 4.340 0.005 0.000 0.237 300 R C 2.328 178.649 176.300 0.036 0.000 1.137 300 R CA 1.452 57.575 56.100 0.039 0.000 0.951 300 R CB -0.293 30.021 30.300 0.023 0.000 0.851 300 R HN 0.355 nan 8.270 nan 0.000 0.434 301 K N -0.234 120.152 120.400 -0.023 0.000 2.026 301 K HA -0.120 4.204 4.320 0.005 0.000 0.208 301 K C 1.973 178.656 176.600 0.139 0.000 1.048 301 K CA 1.306 57.595 56.287 0.003 0.000 0.929 301 K CB -0.184 32.262 32.500 -0.090 0.000 0.713 301 K HN 0.049 nan 8.250 nan 0.000 0.439 302 F N 0.995 120.975 119.950 0.051 0.000 2.216 302 F HA -0.101 4.430 4.527 0.006 0.000 0.300 302 F C 2.423 178.246 175.800 0.038 0.000 1.085 302 F CA 0.645 58.672 58.000 0.046 0.000 1.326 302 F CB -1.017 38.008 39.000 0.042 0.000 1.027 302 F HN 0.033 nan 8.300 nan 0.000 0.497 303 A N 0.115 123.070 122.820 0.224 0.000 1.929 303 A HA -0.095 4.228 4.320 0.005 0.000 0.216 303 A C 2.338 179.988 177.584 0.111 0.000 1.176 303 A CA 1.203 53.324 52.037 0.140 0.000 0.628 303 A CB -0.917 18.150 19.000 0.112 0.000 0.816 303 A HN 0.327 nan 8.150 nan 0.000 0.444 304 I N -0.092 120.543 120.570 0.108 0.000 2.252 304 I HA -0.213 3.961 4.170 0.005 0.000 0.245 304 I C 1.629 177.800 176.117 0.089 0.000 1.102 304 I CA 1.362 62.713 61.300 0.085 0.000 1.385 304 I CB -0.381 37.663 38.000 0.073 0.000 1.064 304 I HN 0.235 nan 8.210 nan 0.000 0.414 305 D N 0.188 120.660 120.400 0.121 0.000 2.178 305 D HA -0.205 4.438 4.640 0.005 0.000 0.202 305 D C 2.067 178.414 176.300 0.077 0.000 0.974 305 D CA 0.976 55.041 54.000 0.108 0.000 0.841 305 D CB -0.136 40.754 40.800 0.149 0.000 0.953 305 D HN 0.269 nan 8.370 nan 0.000 0.478 306 Q N 1.086 120.933 119.800 0.078 0.000 2.079 306 Q HA -0.132 4.211 4.340 0.005 0.000 0.200 306 Q C 1.762 177.789 176.000 0.045 0.000 0.974 306 Q CA 1.436 57.269 55.803 0.050 0.000 0.840 306 Q CB -0.041 28.728 28.738 0.051 0.000 0.898 306 Q HN 0.274 nan 8.270 nan 0.000 0.430 307 E N -0.236 119.995 120.200 0.052 0.000 2.077 307 E HA -0.167 4.186 4.350 0.005 0.000 0.193 307 E C 1.905 178.529 176.600 0.040 0.000 0.989 307 E CA 1.169 57.596 56.400 0.044 0.000 0.800 307 E CB 0.017 29.744 29.700 0.046 0.000 0.746 307 E HN 0.280 nan 8.360 nan 0.000 0.452 308 K N 0.533 120.960 120.400 0.045 0.000 2.147 308 K HA -0.103 4.220 4.320 0.005 0.000 0.205 308 K C 2.211 178.833 176.600 0.037 0.000 1.049 308 K CA 0.673 56.984 56.287 0.041 0.000 0.936 308 K CB -0.082 32.445 32.500 0.046 0.000 0.722 308 K HN 0.164 nan 8.250 nan 0.000 0.446 309 L N 1.328 122.573 121.223 0.037 0.000 2.056 309 L HA -0.189 4.154 4.340 0.005 0.000 0.207 309 L C 1.997 178.883 176.870 0.027 0.000 1.078 309 L CA 1.497 56.356 54.840 0.031 0.000 0.749 309 L CB -0.092 41.983 42.059 0.025 0.000 0.901 309 L HN 0.245 nan 8.230 nan 0.000 0.433 310 E N -0.499 119.718 120.200 0.028 0.000 2.110 310 E HA -0.224 4.129 4.350 0.005 0.000 0.193 310 E C 2.093 178.708 176.600 0.025 0.000 0.988 310 E CA 0.715 57.130 56.400 0.026 0.000 0.804 310 E CB 0.110 29.826 29.700 0.026 0.000 0.745 310 E HN 0.285 nan 8.360 nan 0.000 0.458 311 K N 0.812 121.228 120.400 0.026 0.000 1.985 311 K HA -0.140 4.183 4.320 0.005 0.000 0.210 311 K C 2.138 178.753 176.600 0.024 0.000 1.047 311 K CA 1.111 57.413 56.287 0.025 0.000 0.932 311 K CB -0.489 32.027 32.500 0.026 0.000 0.716 311 K HN 0.183 nan 8.250 nan 0.000 0.439 312 M N 0.587 120.203 119.600 0.026 0.000 2.082 312 M HA -0.216 4.267 4.480 0.005 0.000 0.258 312 M C 1.728 178.043 176.300 0.025 0.000 1.069 312 M CA 1.618 56.933 55.300 0.026 0.000 1.102 312 M CB -0.012 32.605 32.600 0.029 0.000 1.336 312 M HN -0.008 nan 8.290 nan 0.000 0.404 313 I N 0.125 120.710 120.570 0.025 0.000 2.439 313 I HA -0.116 4.057 4.170 0.005 0.000 0.251 313 I C 2.619 178.750 176.117 0.023 0.000 1.139 313 I CA 1.420 62.735 61.300 0.025 0.000 1.438 313 I CB -2.221 35.794 38.000 0.026 0.000 1.085 313 I HN 0.432 nan 8.210 nan 0.000 0.427 314 G N 0.981 109.793 108.800 0.022 0.000 2.422 314 G HA2 -0.216 3.748 3.960 0.005 0.000 0.218 314 G HA3 -0.216 3.748 3.960 0.005 0.000 0.218 314 G C 1.094 176.004 174.900 0.017 0.000 1.146 314 G CA 0.563 45.675 45.100 0.019 0.000 0.769 314 G HN 0.347 nan 8.290 nan 0.000 0.547 315 D N 0.105 120.516 120.400 0.018 0.000 2.363 315 D HA 0.062 4.705 4.640 0.005 0.000 0.226 315 D C 1.984 178.294 176.300 0.016 0.000 1.020 315 D CA 0.280 54.290 54.000 0.016 0.000 0.892 315 D CB 0.340 41.150 40.800 0.017 0.000 0.900 315 D HN 0.353 nan 8.370 nan 0.000 0.531 316 L N -0.500 120.733 121.223 0.018 0.000 2.701 316 L HA 0.203 4.546 4.340 0.005 0.000 0.238 316 L C 1.042 177.922 176.870 0.016 0.000 1.106 316 L CA 0.019 54.870 54.840 0.018 0.000 0.898 316 L CB 0.459 42.531 42.059 0.022 0.000 1.188 316 L HN -0.115 nan 8.230 nan 0.000 0.508 317 L N 0.000 121.232 121.223 0.015 0.000 2.949 317 L HA 0.000 4.343 4.340 0.005 0.000 0.249 317 L CA 0.000 54.847 54.840 0.012 0.000 0.813 317 L CB 0.000 42.066 42.059 0.011 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502