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 1vgm_1_A DATA FIRST_RESID 3 DATA SEQUENCE VEVSRGLENV IIKTTGLTYI DGINGILRYR GYDINDLVNY ASYEELIHLM DATA SEQUENCE LYGELPNRQQ LNQIKGIINE SFEVPEQVIS TIFSMPRNCD AIGMMETAFG DATA SEQUENCE ILASIYDPKW NRATNKELAV QIIAKTATIT ANIYRAKEGL KPKIPEPSES DATA SEQUENCE YAESFLAATF GKKPTQEEIK AMDASLILYT DHEVPASTTA ALVASSTLSD DATA SEQUENCE MYSCIVAALA ALKGPLHGGA AEEAFKQFVE IGSVENADKW FEEKIIKGKS DATA SEQUENCE RLMGFGHRVY KTYDPRAKIF KTLAKSFAEK NENVKKYYEI AERIEKLGVD DATA SEQUENCE TFGSKHIYPN TDFYSGIVFY ALGFPIYMFT SLFALSRVLG WLAHIIEYVE DATA SEQUENCE EQHRLIRPRA LYIGPEKREF KPIELR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.085 176.094 -0.015 0.000 1.182 3 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 3 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 4 E N 3.667 123.860 120.200 -0.012 0.000 2.122 4 E HA 0.361 4.711 4.350 0.001 0.000 0.288 4 E C 0.184 176.777 176.600 -0.011 0.000 1.260 4 E CA 0.021 56.414 56.400 -0.012 0.000 1.344 4 E CB 1.196 30.889 29.700 -0.011 0.000 1.337 4 E HN 0.570 nan 8.360 nan 0.000 0.484 5 V N 1.574 121.482 119.914 -0.011 0.000 4.872 5 V HA 0.036 4.156 4.120 0.001 0.000 0.269 5 V C 0.926 177.014 176.094 -0.010 0.000 1.201 5 V CA 0.327 62.622 62.300 -0.009 0.000 0.682 5 V CB 1.428 33.246 31.823 -0.007 0.000 1.200 5 V HN 0.445 nan 8.190 nan 0.000 0.366 6 S N 1.570 117.264 115.700 -0.009 0.000 2.763 6 S HA 0.254 4.725 4.470 0.001 0.000 0.237 6 S C 0.255 174.846 174.600 -0.014 0.000 0.966 6 S CA -0.367 57.826 58.200 -0.011 0.000 1.017 6 S CB -0.701 62.493 63.200 -0.010 0.000 0.780 6 S HN 0.462 nan 8.310 nan 0.000 0.476 7 R N 1.101 121.592 120.500 -0.015 0.000 2.486 7 R HA -0.018 4.322 4.340 0.001 0.000 0.304 7 R C 1.494 177.781 176.300 -0.021 0.000 0.913 7 R CA 1.023 57.112 56.100 -0.018 0.000 1.124 7 R CB -0.803 29.486 30.300 -0.017 0.000 0.891 7 R HN 0.548 nan 8.270 nan 0.000 0.410 8 G N 1.993 110.779 108.800 -0.024 0.000 2.253 8 G HA2 -0.356 3.605 3.960 0.001 0.000 0.251 8 G HA3 -0.356 3.605 3.960 0.001 0.000 0.251 8 G C 0.577 175.458 174.900 -0.032 0.000 0.998 8 G CA 0.053 45.135 45.100 -0.030 0.000 0.621 8 G HN 0.616 nan 8.290 nan 0.000 0.524 9 L N -0.851 120.356 121.223 -0.026 0.000 4.179 9 L HA -0.277 4.063 4.340 0.001 0.000 0.418 9 L C 1.777 178.632 176.870 -0.024 0.000 1.168 9 L CA 1.429 56.254 54.840 -0.025 0.000 0.972 9 L CB -1.820 40.221 42.059 -0.030 0.000 2.005 9 L HN 0.608 nan 8.230 nan 0.000 0.935 10 E N 0.356 120.542 120.200 -0.024 0.000 2.204 10 E HA -0.145 4.206 4.350 0.001 0.000 0.195 10 E C 1.398 177.987 176.600 -0.018 0.000 0.990 10 E CA 1.467 57.852 56.400 -0.024 0.000 0.821 10 E CB -0.052 29.633 29.700 -0.024 0.000 0.750 10 E HN 0.648 nan 8.360 nan 0.000 0.477 11 N N 0.168 118.860 118.700 -0.014 0.000 2.236 11 N HA 0.046 4.787 4.740 0.001 0.000 0.196 11 N C -0.430 175.077 175.510 -0.006 0.000 1.114 11 N CA 0.103 53.148 53.050 -0.009 0.000 0.859 11 N CB 1.099 39.582 38.487 -0.007 0.000 0.982 11 N HN -0.077 nan 8.380 nan 0.000 0.493 12 V N 2.348 122.257 119.914 -0.008 0.000 2.530 12 V HA 0.201 4.321 4.120 0.001 0.000 0.282 12 V C 0.655 176.748 176.094 -0.001 0.000 1.048 12 V CA -0.363 61.934 62.300 -0.005 0.000 0.997 12 V CB 1.097 32.914 31.823 -0.010 0.000 0.987 12 V HN 0.060 nan 8.190 nan 0.000 0.477 13 I N 5.890 126.464 120.570 0.007 0.000 2.301 13 I HA 0.249 4.420 4.170 0.001 0.000 0.292 13 I C 1.057 177.188 176.117 0.024 0.000 1.046 13 I CA 0.181 61.491 61.300 0.017 0.000 1.282 13 I CB 1.017 39.031 38.000 0.024 0.000 1.409 13 I HN 0.647 nan 8.210 nan 0.000 0.484 14 I N 6.857 127.441 120.570 0.023 0.000 3.030 14 I HA 0.017 4.187 4.170 0.001 0.000 0.270 14 I C 0.730 176.901 176.117 0.090 0.000 1.211 14 I CA 0.580 61.896 61.300 0.027 0.000 1.479 14 I CB -0.025 37.960 38.000 -0.025 0.000 1.105 14 I HN 0.645 nan 8.210 nan 0.000 0.447 15 K N -0.395 120.065 120.400 0.099 0.000 2.658 15 K HA 0.289 4.609 4.320 0.001 0.000 0.293 15 K C -0.694 175.976 176.600 0.117 0.000 1.026 15 K CA -0.668 55.710 56.287 0.153 0.000 0.871 15 K CB 0.904 33.553 32.500 0.248 0.000 1.524 15 K HN -0.074 nan 8.250 nan 0.000 0.400 16 T N -1.557 113.063 114.554 0.109 0.000 2.902 16 T HA 0.489 4.840 4.350 0.001 0.000 0.280 16 T C -0.286 174.487 174.700 0.122 0.000 0.992 16 T CA -0.443 61.713 62.100 0.094 0.000 1.015 16 T CB 1.598 70.502 68.868 0.060 0.000 1.044 16 T HN 0.604 nan 8.240 nan 0.000 0.520 17 T N -0.727 113.893 114.554 0.110 0.000 2.933 17 T HA 0.591 4.942 4.350 0.001 0.000 0.305 17 T C 0.929 175.665 174.700 0.060 0.000 1.092 17 T CA -0.143 62.014 62.100 0.096 0.000 1.008 17 T CB 1.196 70.163 68.868 0.165 0.000 1.102 17 T HN 0.923 nan 8.240 nan 0.000 0.469 18 G N 2.463 111.277 108.800 0.023 0.000 3.042 18 G HA2 0.221 4.182 3.960 0.001 0.000 0.212 18 G HA3 0.221 4.182 3.960 0.001 0.000 0.212 18 G C 1.082 176.001 174.900 0.033 0.000 1.166 18 G CA -0.013 45.101 45.100 0.023 0.000 0.767 18 G HN 0.643 nan 8.290 nan 0.000 0.546 19 L N -0.164 121.070 121.223 0.018 0.000 2.130 19 L HA 0.223 4.564 4.340 0.001 0.000 0.200 19 L C 0.722 177.681 176.870 0.149 0.000 1.075 19 L CA 0.874 55.724 54.840 0.016 0.000 0.768 19 L CB 0.005 41.979 42.059 -0.142 0.000 0.933 19 L HN -0.049 nan 8.230 nan 0.000 0.451 20 T N -0.692 113.972 114.554 0.184 0.000 2.879 20 T HA 0.354 4.704 4.350 0.001 0.000 0.290 20 T C -1.577 173.254 174.700 0.218 0.000 0.993 20 T CA -0.293 61.969 62.100 0.270 0.000 0.975 20 T CB 1.550 70.595 68.868 0.295 0.000 0.981 20 T HN -0.013 nan 8.240 nan 0.000 0.439 21 Y N 3.896 124.243 120.300 0.079 0.000 2.352 21 Y HA 0.744 5.294 4.550 0.001 0.000 0.339 21 Y C -1.251 174.649 175.900 0.000 0.000 0.992 21 Y CA -1.130 56.986 58.100 0.027 0.000 1.100 21 Y CB 0.718 39.192 38.460 0.024 0.000 1.192 21 Y HN 0.583 nan 8.280 nan 0.000 0.458 22 I N 5.875 125.996 120.570 -0.750 0.000 2.436 22 I HA 0.242 4.412 4.170 0.001 0.000 0.289 22 I C -1.294 174.315 176.117 -0.847 0.000 1.010 22 I CA -0.747 60.160 61.300 -0.656 0.000 1.098 22 I CB 1.770 39.479 38.000 -0.484 0.000 1.266 22 I HN 0.575 nan 8.210 nan 0.000 0.434 23 D N 4.733 124.806 120.400 -0.545 0.000 2.460 23 D HA 0.304 4.944 4.640 0.001 0.000 0.232 23 D C 0.919 177.198 176.300 -0.035 0.000 1.079 23 D CA -0.458 53.393 54.000 -0.249 0.000 0.864 23 D CB 1.780 42.562 40.800 -0.031 0.000 1.048 23 D HN 0.667 nan 8.370 nan 0.000 0.523 24 G N 2.868 111.625 108.800 -0.072 0.000 2.511 24 G HA2 -0.115 3.846 3.960 0.001 0.000 0.217 24 G HA3 -0.115 3.846 3.960 0.001 0.000 0.217 24 G C 1.349 176.332 174.900 0.139 0.000 1.133 24 G CA 0.252 45.365 45.100 0.021 0.000 0.792 24 G HN 0.520 nan 8.290 nan 0.000 0.539 25 I N 1.469 122.094 120.570 0.092 0.000 2.233 25 I HA -0.042 4.129 4.170 0.001 0.000 0.243 25 I C 1.823 178.000 176.117 0.100 0.000 1.093 25 I CA 0.928 62.291 61.300 0.105 0.000 1.380 25 I CB -0.074 37.975 38.000 0.082 0.000 1.067 25 I HN 0.020 nan 8.210 nan 0.000 0.413 26 N N 0.384 119.139 118.700 0.091 0.000 2.280 26 N HA 0.148 4.888 4.740 0.001 0.000 0.192 26 N C 0.966 176.512 175.510 0.061 0.000 1.109 26 N CA 0.869 53.960 53.050 0.068 0.000 0.855 26 N CB 0.525 39.054 38.487 0.070 0.000 0.974 26 N HN 0.345 nan 8.380 nan 0.000 0.482 27 G N 1.671 110.543 108.800 0.119 0.000 2.351 27 G HA2 -0.254 3.707 3.960 0.001 0.000 0.297 27 G HA3 -0.254 3.707 3.960 0.001 0.000 0.297 27 G C -0.332 174.602 174.900 0.057 0.000 1.054 27 G CA -0.042 45.111 45.100 0.088 0.000 1.123 27 G HN 0.310 nan 8.290 nan 0.000 0.512 28 I N -0.149 120.506 120.570 0.142 0.000 2.465 28 I HA 0.588 4.759 4.170 0.001 0.000 0.291 28 I C -0.182 176.005 176.117 0.117 0.000 1.014 28 I CA -1.228 60.134 61.300 0.104 0.000 1.093 28 I CB 1.867 39.946 38.000 0.132 0.000 1.267 28 I HN 0.143 nan 8.210 nan 0.000 0.431 29 L N 7.298 128.570 121.223 0.081 0.000 2.341 29 L HA 0.612 4.952 4.340 0.001 0.000 0.278 29 L C -0.851 176.014 176.870 -0.009 0.000 1.005 29 L CA -0.131 54.736 54.840 0.046 0.000 0.818 29 L CB 1.277 43.368 42.059 0.053 0.000 1.259 29 L HN 0.523 nan 8.230 nan 0.000 0.418 30 R N 4.498 125.035 120.500 0.062 0.000 2.670 30 R HA 0.445 4.785 4.340 0.001 0.000 0.289 30 R C -1.582 174.793 176.300 0.126 0.000 0.965 30 R CA -0.588 55.562 56.100 0.083 0.000 0.899 30 R CB 1.884 32.306 30.300 0.204 0.000 1.173 30 R HN 0.594 nan 8.270 nan 0.000 0.456 31 Y N 1.833 122.240 120.300 0.178 0.000 2.342 31 Y HA 0.247 4.798 4.550 0.001 0.000 0.338 31 Y C 0.618 176.620 175.900 0.170 0.000 0.965 31 Y CA -1.049 57.147 58.100 0.160 0.000 1.159 31 Y CB 1.326 39.879 38.460 0.154 0.000 1.157 31 Y HN 0.429 nan 8.280 nan 0.000 0.486 32 R N 2.683 123.345 120.500 0.269 0.000 3.387 32 R HA -0.263 4.077 4.340 0.001 0.000 0.254 32 R C 0.982 177.290 176.300 0.013 0.000 1.006 32 R CA 1.008 57.196 56.100 0.146 0.000 0.677 32 R CB -1.771 28.637 30.300 0.181 0.000 1.063 32 R HN 1.254 nan 8.270 nan 0.000 0.453 33 G N -1.765 107.029 108.800 -0.011 0.000 2.213 33 G HA2 -0.349 3.612 3.960 0.001 0.000 0.236 33 G HA3 -0.349 3.612 3.960 0.001 0.000 0.236 33 G C -0.210 174.551 174.900 -0.231 0.000 0.991 33 G CA 0.270 45.255 45.100 -0.192 0.000 0.629 33 G HN 0.341 nan 8.290 nan 0.000 0.517 34 Y N 1.945 122.295 120.300 0.084 0.000 2.320 34 Y HA 0.513 5.064 4.550 0.001 0.000 0.334 34 Y C 0.652 176.581 175.900 0.049 0.000 1.055 34 Y CA -1.229 56.914 58.100 0.072 0.000 1.143 34 Y CB 0.970 39.486 38.460 0.093 0.000 1.193 34 Y HN 0.139 nan 8.280 nan 0.000 0.477 35 D N 2.547 123.056 120.400 0.182 0.000 2.443 35 D HA -0.098 4.542 4.640 0.001 0.000 0.239 35 D C 1.094 177.412 176.300 0.030 0.000 1.136 35 D CA 0.279 54.329 54.000 0.083 0.000 0.879 35 D CB 1.002 41.847 40.800 0.075 0.000 1.195 35 D HN 0.740 nan 8.370 nan 0.000 0.443 36 I N 4.089 124.613 120.570 -0.078 0.000 2.454 36 I HA -0.247 3.923 4.170 0.001 0.000 0.254 36 I C 1.814 177.874 176.117 -0.096 0.000 1.156 36 I CA 1.074 62.283 61.300 -0.152 0.000 1.433 36 I CB -0.115 37.736 38.000 -0.249 0.000 1.082 36 I HN 0.390 nan 8.210 nan 0.000 0.432 37 N N 0.762 119.415 118.700 -0.079 0.000 2.120 37 N HA -0.178 4.562 4.740 0.001 0.000 0.188 37 N C 1.327 176.771 175.510 -0.109 0.000 1.024 37 N CA 1.684 54.673 53.050 -0.102 0.000 0.852 37 N CB -0.297 38.145 38.487 -0.075 0.000 1.003 37 N HN 0.453 nan 8.380 nan 0.000 0.424 38 D N 1.276 121.679 120.400 0.006 0.000 2.117 38 D HA -0.042 4.599 4.640 0.001 0.000 0.198 38 D C 2.276 178.600 176.300 0.040 0.000 0.982 38 D CA 0.430 54.498 54.000 0.114 0.000 0.828 38 D CB -0.251 40.689 40.800 0.234 0.000 0.967 38 D HN 0.221 nan 8.370 nan 0.000 0.464 39 L N 0.405 121.647 121.223 0.031 0.000 2.017 39 L HA -0.153 4.187 4.340 0.001 0.000 0.208 39 L C 2.616 179.475 176.870 -0.017 0.000 1.073 39 L CA 0.733 55.592 54.840 0.032 0.000 0.745 39 L CB -0.543 41.577 42.059 0.102 0.000 0.894 39 L HN -0.064 nan 8.230 nan 0.000 0.432 40 V N 0.329 120.200 119.914 -0.071 0.000 2.261 40 V HA -0.303 3.818 4.120 0.001 0.000 0.246 40 V C 2.028 178.004 176.094 -0.197 0.000 1.047 40 V CA 2.371 64.602 62.300 -0.115 0.000 1.015 40 V CB -0.753 30.974 31.823 -0.161 0.000 0.642 40 V HN 0.502 nan 8.190 nan 0.000 0.446 41 N N -1.528 116.950 118.700 -0.369 0.000 2.188 41 N HA -0.121 4.619 4.740 0.001 0.000 0.184 41 N C 1.380 176.520 175.510 -0.616 0.000 1.018 41 N CA 1.515 54.168 53.050 -0.663 0.000 0.858 41 N CB -0.072 37.686 38.487 -1.215 0.000 0.989 41 N HN 0.611 nan 8.380 nan 0.000 0.426 42 Y N -1.189 119.095 120.300 -0.026 0.000 2.527 42 Y HA 0.516 5.067 4.550 0.001 0.000 0.247 42 Y C 0.682 176.562 175.900 -0.034 0.000 1.138 42 Y CA -0.762 57.320 58.100 -0.030 0.000 1.228 42 Y CB 0.757 39.196 38.460 -0.035 0.000 1.252 42 Y HN 0.019 nan 8.280 nan 0.000 0.531 43 A N 0.458 123.316 122.820 0.063 0.000 3.978 43 A HA 0.881 5.201 4.320 0.001 0.000 0.159 43 A C -0.209 177.398 177.584 0.039 0.000 0.922 43 A CA 0.194 52.252 52.037 0.036 0.000 0.937 43 A CB 0.819 19.825 19.000 0.010 0.000 1.509 43 A HN 0.107 nan 8.150 nan 0.000 0.739 44 S N -3.659 112.073 115.700 0.052 0.000 2.627 44 S HA 0.368 4.838 4.470 0.001 0.000 0.268 44 S C 0.041 174.722 174.600 0.135 0.000 1.130 44 S CA 0.136 58.391 58.200 0.093 0.000 0.819 44 S CB 0.095 63.345 63.200 0.084 0.000 1.100 44 S HN 1.307 nan 8.310 nan 0.000 0.465 45 Y N 1.511 121.825 120.300 0.024 0.000 2.181 45 Y HA 0.005 4.555 4.550 0.001 0.000 0.288 45 Y C 2.016 177.888 175.900 -0.047 0.000 1.146 45 Y CA 2.427 60.519 58.100 -0.014 0.000 1.164 45 Y CB -0.617 37.832 38.460 -0.018 0.000 0.982 45 Y HN 0.883 nan 8.280 nan 0.000 0.515 46 E N 0.199 120.366 120.200 -0.055 0.000 2.118 46 E HA -0.206 4.144 4.350 0.001 0.000 0.195 46 E C 2.067 178.599 176.600 -0.113 0.000 0.992 46 E CA 1.819 58.132 56.400 -0.145 0.000 0.804 46 E CB -0.168 29.517 29.700 -0.026 0.000 0.741 46 E HN 0.612 nan 8.360 nan 0.000 0.458 47 E N -0.092 120.075 120.200 -0.055 0.000 2.106 47 E HA -0.150 4.200 4.350 0.001 0.000 0.192 47 E C 1.923 178.511 176.600 -0.021 0.000 0.984 47 E CA 0.533 56.906 56.400 -0.044 0.000 0.806 47 E CB -0.038 29.636 29.700 -0.043 0.000 0.750 47 E HN 0.111 nan 8.360 nan 0.000 0.458 48 L N 1.190 122.390 121.223 -0.038 0.000 2.093 48 L HA -0.123 4.218 4.340 0.001 0.000 0.208 48 L C 1.943 178.734 176.870 -0.131 0.000 1.085 48 L CA 1.379 56.197 54.840 -0.036 0.000 0.755 48 L CB -0.269 41.806 42.059 0.027 0.000 0.904 48 L HN 0.115 nan 8.230 nan 0.000 0.435 49 I N -0.766 119.629 120.570 -0.292 0.000 2.113 49 I HA -0.400 3.770 4.170 0.001 0.000 0.242 49 I C 2.627 178.710 176.117 -0.057 0.000 1.064 49 I CA 1.909 63.034 61.300 -0.292 0.000 1.320 49 I CB -0.694 37.061 38.000 -0.410 0.000 1.028 49 I HN 0.466 nan 8.210 nan 0.000 0.406 50 H N 0.813 119.839 119.070 -0.073 0.000 2.389 50 H HA -0.155 4.402 4.556 0.001 0.000 0.299 50 H C 2.141 177.529 175.328 0.100 0.000 1.081 50 H CA 1.584 57.656 56.048 0.041 0.000 1.345 50 H CB 0.023 29.721 29.762 -0.107 0.000 1.393 50 H HN 0.223 nan 8.280 nan 0.000 0.520 51 L N 0.545 121.869 121.223 0.169 0.000 1.994 51 L HA -0.182 4.158 4.340 0.001 0.000 0.208 51 L C 2.322 179.230 176.870 0.063 0.000 1.071 51 L CA 1.601 56.530 54.840 0.148 0.000 0.745 51 L CB -0.673 41.469 42.059 0.137 0.000 0.892 51 L HN 0.163 nan 8.230 nan 0.000 0.431 52 M N -1.172 118.421 119.600 -0.012 0.000 2.175 52 M HA -0.133 4.348 4.480 0.001 0.000 0.264 52 M C 2.299 178.541 176.300 -0.096 0.000 1.063 52 M CA 1.659 56.914 55.300 -0.076 0.000 1.119 52 M CB -1.066 31.440 32.600 -0.157 0.000 1.377 52 M HN 0.304 nan 8.290 nan 0.000 0.415 53 L N -2.593 118.567 121.223 -0.105 0.000 2.168 53 L HA -0.115 4.225 4.340 0.001 0.000 0.203 53 L C 1.961 178.623 176.870 -0.347 0.000 1.078 53 L CA 0.807 55.510 54.840 -0.227 0.000 0.780 53 L CB -0.435 41.464 42.059 -0.267 0.000 0.939 53 L HN 0.158 nan 8.230 nan 0.000 0.451 54 Y N -0.768 119.365 120.300 -0.278 0.000 2.509 54 Y HA 0.263 4.814 4.550 0.001 0.000 0.270 54 Y C 1.852 177.656 175.900 -0.159 0.000 1.103 54 Y CA 0.551 58.469 58.100 -0.304 0.000 1.278 54 Y CB 0.581 38.625 38.460 -0.693 0.000 1.087 54 Y HN 0.209 nan 8.280 nan 0.000 0.542 55 G N -0.863 107.961 108.800 0.040 0.000 2.238 55 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 55 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 55 G C 0.037 175.023 174.900 0.145 0.000 0.996 55 G CA -0.153 44.990 45.100 0.071 0.000 0.632 55 G HN 0.174 nan 8.290 nan 0.000 0.503 56 E N -0.204 120.117 120.200 0.202 0.000 2.392 56 E HA 0.608 4.959 4.350 0.001 0.000 0.269 56 E C 0.167 176.942 176.600 0.291 0.000 0.924 56 E CA -0.936 55.616 56.400 0.254 0.000 0.784 56 E CB 1.499 31.326 29.700 0.211 0.000 1.292 56 E HN 0.255 nan 8.360 nan 0.000 0.447 57 L N 3.058 124.376 121.223 0.160 0.000 2.490 57 L HA 0.129 4.469 4.340 0.001 0.000 0.274 57 L C -1.798 175.026 176.870 -0.076 0.000 1.201 57 L CA -1.189 53.653 54.840 0.004 0.000 0.869 57 L CB -0.161 41.804 42.059 -0.158 0.000 1.123 57 L HN 0.139 nan 8.230 nan 0.000 0.484 58 P HA 0.149 nan 4.420 nan 0.000 0.281 58 P C -1.210 175.908 177.300 -0.303 0.000 1.249 58 P CA -0.704 62.024 63.100 -0.621 0.000 0.810 58 P CB 0.916 32.038 31.700 -0.962 0.000 1.008 59 N N 1.652 120.203 118.700 -0.249 0.000 2.327 59 N HA 0.077 4.818 4.740 0.001 0.000 0.257 59 N C 1.194 176.609 175.510 -0.158 0.000 1.281 59 N CA -0.430 52.528 53.050 -0.154 0.000 0.942 59 N CB 0.074 38.498 38.487 -0.104 0.000 1.199 59 N HN 0.183 nan 8.380 nan 0.000 0.532 60 R N -0.622 119.814 120.500 -0.106 0.000 2.091 60 R HA -0.157 4.183 4.340 0.001 0.000 0.238 60 R C 1.708 177.952 176.300 -0.093 0.000 1.136 60 R CA 1.858 57.905 56.100 -0.088 0.000 0.959 60 R CB -0.580 29.685 30.300 -0.058 0.000 0.856 60 R HN 0.745 nan 8.270 nan 0.000 0.437 61 Q N -0.048 119.698 119.800 -0.090 0.000 2.046 61 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 61 Q C 2.237 178.169 176.000 -0.112 0.000 0.975 61 Q CA 2.078 57.832 55.803 -0.081 0.000 0.836 61 Q CB -0.148 28.551 28.738 -0.064 0.000 0.896 61 Q HN 0.485 nan 8.270 nan 0.000 0.428 62 Q N -0.084 119.616 119.800 -0.167 0.000 2.084 62 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 62 Q C 2.015 177.859 176.000 -0.260 0.000 0.978 62 Q CA 1.083 56.741 55.803 -0.242 0.000 0.844 62 Q CB -0.226 28.268 28.738 -0.406 0.000 0.898 62 Q HN 0.256 nan 8.270 nan 0.000 0.426 63 L N 1.213 122.282 121.223 -0.256 0.000 2.083 63 L HA -0.153 4.187 4.340 0.001 0.000 0.209 63 L C 1.547 178.356 176.870 -0.103 0.000 1.083 63 L CA 1.719 56.449 54.840 -0.182 0.000 0.752 63 L CB -0.509 41.461 42.059 -0.149 0.000 0.899 63 L HN 0.138 nan 8.230 nan 0.000 0.433 64 N N -0.489 118.159 118.700 -0.086 0.000 2.309 64 N HA -0.161 4.579 4.740 0.001 0.000 0.182 64 N C 1.790 177.272 175.510 -0.047 0.000 1.018 64 N CA 1.105 54.125 53.050 -0.050 0.000 0.876 64 N CB -0.099 38.364 38.487 -0.041 0.000 0.972 64 N HN 0.588 nan 8.380 nan 0.000 0.434 65 Q N 0.068 119.828 119.800 -0.067 0.000 2.079 65 Q HA -0.002 4.339 4.340 0.001 0.000 0.200 65 Q C 1.859 177.828 176.000 -0.051 0.000 0.974 65 Q CA 0.670 56.439 55.803 -0.057 0.000 0.840 65 Q CB 0.098 28.792 28.738 -0.073 0.000 0.898 65 Q HN 0.286 nan 8.270 nan 0.000 0.430 66 I N 1.449 121.981 120.570 -0.063 0.000 2.118 66 I HA -0.307 3.863 4.170 0.001 0.000 0.241 66 I C 2.002 178.097 176.117 -0.036 0.000 1.070 66 I CA 1.746 63.018 61.300 -0.047 0.000 1.327 66 I CB -0.953 37.016 38.000 -0.051 0.000 1.034 66 I HN 0.233 nan 8.210 nan 0.000 0.405 67 K N 0.560 120.947 120.400 -0.022 0.000 2.097 67 K HA -0.114 4.207 4.320 0.001 0.000 0.206 67 K C 2.196 178.797 176.600 0.001 0.000 1.049 67 K CA 1.370 57.663 56.287 0.011 0.000 0.933 67 K CB -0.523 31.994 32.500 0.028 0.000 0.717 67 K HN 0.456 nan 8.250 nan 0.000 0.442 68 G N 1.588 110.381 108.800 -0.012 0.000 2.418 68 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 68 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 68 G C 1.519 176.398 174.900 -0.036 0.000 1.158 68 G CA 0.661 45.752 45.100 -0.015 0.000 0.771 68 G HN 0.130 nan 8.290 nan 0.000 0.545 69 I N 0.435 120.978 120.570 -0.045 0.000 2.202 69 I HA -0.115 4.055 4.170 0.001 0.000 0.242 69 I C 2.665 178.710 176.117 -0.120 0.000 1.091 69 I CA 0.677 61.938 61.300 -0.065 0.000 1.368 69 I CB -0.222 37.750 38.000 -0.048 0.000 1.058 69 I HN 0.135 nan 8.210 nan 0.000 0.410 70 I N 0.961 121.457 120.570 -0.124 0.000 2.118 70 I HA -0.360 3.811 4.170 0.001 0.000 0.241 70 I C 2.129 177.974 176.117 -0.454 0.000 1.070 70 I CA 1.575 62.736 61.300 -0.231 0.000 1.327 70 I CB -0.529 37.439 38.000 -0.053 0.000 1.034 70 I HN 0.320 nan 8.210 nan 0.000 0.405 71 N N 0.784 119.363 118.700 -0.202 0.000 2.459 71 N HA -0.161 4.579 4.740 0.001 0.000 0.181 71 N C 1.372 176.841 175.510 -0.069 0.000 1.046 71 N CA 1.053 54.052 53.050 -0.086 0.000 0.904 71 N CB -0.165 38.364 38.487 0.069 0.000 0.964 71 N HN 0.625 nan 8.380 nan 0.000 0.444 72 E N -1.032 119.105 120.200 -0.105 0.000 2.463 72 E HA 0.172 4.522 4.350 0.001 0.000 0.193 72 E C 0.118 176.674 176.600 -0.073 0.000 1.041 72 E CA 0.079 56.451 56.400 -0.047 0.000 0.879 72 E CB 0.241 29.924 29.700 -0.029 0.000 0.997 72 E HN -0.089 nan 8.360 nan 0.000 0.478 73 S N -0.173 115.410 115.700 -0.194 0.000 2.749 73 S HA 0.282 4.753 4.470 0.001 0.000 0.246 73 S C 0.446 174.993 174.600 -0.089 0.000 1.023 73 S CA -0.668 57.443 58.200 -0.149 0.000 1.012 73 S CB -0.141 62.957 63.200 -0.171 0.000 0.942 73 S HN 0.252 nan 8.310 nan 0.000 0.531 74 F N 2.785 122.784 119.950 0.082 0.000 2.456 74 F HA 0.046 4.574 4.527 0.001 0.000 0.298 74 F C 1.289 177.140 175.800 0.085 0.000 1.104 74 F CA -0.111 57.943 58.000 0.091 0.000 1.435 74 F CB 0.049 39.096 39.000 0.080 0.000 1.078 74 F HN 0.246 nan 8.300 nan 0.000 0.546 75 E N 1.299 121.645 120.200 0.244 0.000 2.442 75 E HA 0.229 4.580 4.350 0.001 0.000 0.262 75 E C -0.363 176.344 176.600 0.178 0.000 1.004 75 E CA -0.362 56.143 56.400 0.175 0.000 0.928 75 E CB 0.701 30.481 29.700 0.133 0.000 0.937 75 E HN 0.067 nan 8.360 nan 0.000 0.446 76 V N -1.152 118.845 119.914 0.139 0.000 3.074 76 V HA 0.582 4.703 4.120 0.001 0.000 0.314 76 V C -2.538 173.576 176.094 0.032 0.000 1.117 76 V CA -2.997 59.371 62.300 0.114 0.000 1.014 76 V CB 1.065 32.930 31.823 0.069 0.000 1.057 76 V HN 0.586 nan 8.190 nan 0.000 0.438 77 P HA 0.133 nan 4.420 nan 0.000 0.266 77 P C 0.698 177.958 177.300 -0.066 0.000 1.193 77 P CA 0.178 63.203 63.100 -0.125 0.000 0.770 77 P CB 0.377 31.913 31.700 -0.274 0.000 0.836 78 E N 1.339 121.509 120.200 -0.050 0.000 2.268 78 E HA -0.241 4.110 4.350 0.001 0.000 0.195 78 E C 1.099 177.684 176.600 -0.026 0.000 0.995 78 E CA 0.862 57.245 56.400 -0.028 0.000 0.836 78 E CB -0.329 29.353 29.700 -0.028 0.000 0.763 78 E HN 0.343 nan 8.360 nan 0.000 0.491 79 Q N 0.984 120.755 119.800 -0.048 0.000 2.181 79 Q HA -0.119 4.222 4.340 0.001 0.000 0.205 79 Q C 2.235 178.223 176.000 -0.019 0.000 0.980 79 Q CA 1.684 57.463 55.803 -0.040 0.000 0.862 79 Q CB -0.181 28.515 28.738 -0.069 0.000 0.905 79 Q HN 0.214 nan 8.270 nan 0.000 0.429 80 V N 0.300 120.196 119.914 -0.029 0.000 2.261 80 V HA -0.262 3.858 4.120 0.001 0.000 0.246 80 V C 1.986 178.125 176.094 0.075 0.000 1.047 80 V CA 1.432 63.732 62.300 0.000 0.000 1.015 80 V CB -0.520 31.293 31.823 -0.017 0.000 0.642 80 V HN 0.367 nan 8.190 nan 0.000 0.446 81 I N 0.180 120.809 120.570 0.098 0.000 2.179 81 I HA -0.212 3.959 4.170 0.001 0.000 0.242 81 I C 2.762 179.019 176.117 0.234 0.000 1.088 81 I CA 2.115 63.539 61.300 0.207 0.000 1.357 81 I CB -1.516 36.527 38.000 0.072 0.000 1.051 81 I HN 0.410 nan 8.210 nan 0.000 0.409 82 S N 0.228 115.988 115.700 0.100 0.000 2.365 82 S HA -0.203 4.268 4.470 0.001 0.000 0.225 82 S C 2.091 176.753 174.600 0.102 0.000 1.039 82 S CA 2.455 60.703 58.200 0.080 0.000 1.033 82 S CB -0.239 62.977 63.200 0.026 0.000 0.887 82 S HN 0.501 nan 8.310 nan 0.000 0.447 83 T N 2.039 116.638 114.554 0.075 0.000 2.770 83 T HA 0.142 4.492 4.350 0.001 0.000 0.263 83 T C 1.772 176.501 174.700 0.047 0.000 1.039 83 T CA 1.213 63.342 62.100 0.049 0.000 1.142 83 T CB -0.334 68.548 68.868 0.023 0.000 0.868 83 T HN 0.361 nan 8.240 nan 0.000 0.435 84 I N 0.259 120.863 120.570 0.057 0.000 2.151 84 I HA -0.186 3.985 4.170 0.001 0.000 0.243 84 I C 1.724 177.755 176.117 -0.143 0.000 1.080 84 I CA 1.655 62.928 61.300 -0.045 0.000 1.339 84 I CB -0.268 37.696 38.000 -0.060 0.000 1.039 84 I HN 0.202 nan 8.210 nan 0.000 0.409 85 F N 0.207 120.151 119.950 -0.009 0.000 2.748 85 F HA -0.077 4.451 4.527 0.001 0.000 0.299 85 F C 2.523 178.311 175.800 -0.019 0.000 1.154 85 F CA 0.819 58.809 58.000 -0.017 0.000 1.446 85 F CB -0.189 38.800 39.000 -0.018 0.000 1.112 85 F HN 0.105 nan 8.300 nan 0.000 0.584 86 S N -1.278 114.482 115.700 0.100 0.000 2.535 86 S HA 0.186 4.656 4.470 0.001 0.000 0.214 86 S C 0.712 175.318 174.600 0.011 0.000 0.980 86 S CA -0.281 57.952 58.200 0.056 0.000 0.907 86 S CB -0.168 63.060 63.200 0.047 0.000 0.790 86 S HN 0.138 nan 8.310 nan 0.000 0.510 87 M N 2.183 121.772 119.600 -0.018 0.000 2.247 87 M HA 0.401 4.882 4.480 0.001 0.000 0.326 87 M C -2.417 173.852 176.300 -0.052 0.000 1.134 87 M CA -2.137 53.142 55.300 -0.036 0.000 1.136 87 M CB 0.358 32.929 32.600 -0.048 0.000 1.454 87 M HN -0.039 nan 8.290 nan 0.000 0.467 88 P HA 0.022 nan 4.420 nan 0.000 0.266 88 P C -0.252 176.995 177.300 -0.088 0.000 1.193 88 P CA 0.254 63.320 63.100 -0.056 0.000 0.770 88 P CB 0.391 32.063 31.700 -0.048 0.000 0.836 89 R N 2.301 122.745 120.500 -0.094 0.000 2.280 89 R HA -0.061 4.279 4.340 0.001 0.000 0.207 89 R C 1.318 177.513 176.300 -0.174 0.000 1.043 89 R CA 0.830 56.849 56.100 -0.134 0.000 1.006 89 R CB -0.363 29.871 30.300 -0.110 0.000 0.885 89 R HN 0.605 nan 8.270 nan 0.000 0.467 90 N N 0.335 118.953 118.700 -0.137 0.000 2.336 90 N HA -0.037 4.703 4.740 0.001 0.000 0.189 90 N C 0.104 175.530 175.510 -0.139 0.000 1.113 90 N CA -0.131 52.830 53.050 -0.148 0.000 0.858 90 N CB -0.085 38.345 38.487 -0.095 0.000 0.970 90 N HN -0.046 nan 8.380 nan 0.000 0.471 91 C N 1.875 121.101 119.300 -0.123 0.000 2.665 91 C HA 0.013 4.473 4.460 0.001 0.000 0.416 91 C C 0.948 175.879 174.990 -0.097 0.000 1.305 91 C CA -0.647 58.317 59.018 -0.090 0.000 1.903 91 C CB -0.250 27.446 27.740 -0.074 0.000 2.704 91 C HN 0.406 nan 8.230 nan 0.000 0.629 92 D N 1.220 121.587 120.400 -0.055 0.000 2.458 92 D HA 0.093 4.734 4.640 0.001 0.000 0.243 92 D C 0.877 177.176 176.300 -0.003 0.000 1.146 92 D CA 0.447 54.431 54.000 -0.027 0.000 0.877 92 D CB 1.014 41.810 40.800 -0.006 0.000 1.176 92 D HN 0.682 nan 8.370 nan 0.000 0.461 93 A N 5.216 128.056 122.820 0.033 0.000 1.933 93 A HA -0.165 4.155 4.320 0.001 0.000 0.218 93 A C 2.151 179.784 177.584 0.081 0.000 1.175 93 A CA 0.828 52.911 52.037 0.076 0.000 0.628 93 A CB -0.242 18.857 19.000 0.165 0.000 0.814 93 A HN 0.721 nan 8.150 nan 0.000 0.444 94 I N -0.016 120.597 120.570 0.073 0.000 2.394 94 I HA -0.145 4.025 4.170 0.001 0.000 0.251 94 I C 2.655 178.806 176.117 0.056 0.000 1.136 94 I CA 1.256 62.598 61.300 0.071 0.000 1.425 94 I CB -2.019 36.014 38.000 0.054 0.000 1.079 94 I HN 0.345 nan 8.210 nan 0.000 0.425 95 G N 1.101 109.923 108.800 0.037 0.000 2.476 95 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 95 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 95 G C 1.757 176.682 174.900 0.041 0.000 1.164 95 G CA 0.822 45.940 45.100 0.029 0.000 0.768 95 G HN 0.282 nan 8.290 nan 0.000 0.560 96 M N -0.512 119.111 119.600 0.039 0.000 2.175 96 M HA 0.126 4.607 4.480 0.001 0.000 0.264 96 M C 2.609 178.968 176.300 0.098 0.000 1.063 96 M CA 1.222 56.547 55.300 0.042 0.000 1.119 96 M CB -0.207 32.398 32.600 0.009 0.000 1.377 96 M HN 0.298 nan 8.290 nan 0.000 0.415 97 M N 0.558 120.240 119.600 0.136 0.000 2.132 97 M HA -0.215 4.266 4.480 0.001 0.000 0.263 97 M C 2.132 178.605 176.300 0.288 0.000 1.065 97 M CA 1.877 57.319 55.300 0.238 0.000 1.122 97 M CB -0.150 32.582 32.600 0.221 0.000 1.365 97 M HN 0.293 nan 8.290 nan 0.000 0.411 98 E N -1.250 119.047 120.200 0.162 0.000 2.153 98 E HA -0.169 4.182 4.350 0.001 0.000 0.194 98 E C 1.455 178.152 176.600 0.163 0.000 0.988 98 E CA 1.857 58.339 56.400 0.137 0.000 0.811 98 E CB -0.590 29.142 29.700 0.053 0.000 0.746 98 E HN 0.405 nan 8.360 nan 0.000 0.466 99 T N 1.172 115.800 114.554 0.123 0.000 2.737 99 T HA -0.086 4.264 4.350 0.001 0.000 0.265 99 T C 2.084 176.845 174.700 0.103 0.000 1.038 99 T CA 1.538 63.692 62.100 0.091 0.000 1.144 99 T CB -0.389 68.512 68.868 0.054 0.000 0.866 99 T HN 0.424 nan 8.240 nan 0.000 0.434 100 A N 0.875 123.771 122.820 0.128 0.000 1.908 100 A HA -0.061 4.259 4.320 0.001 0.000 0.218 100 A C 1.993 179.598 177.584 0.035 0.000 1.181 100 A CA 1.483 53.564 52.037 0.072 0.000 0.627 100 A CB -1.101 17.953 19.000 0.089 0.000 0.818 100 A HN 0.500 nan 8.150 nan 0.000 0.445 101 F N 0.152 120.149 119.950 0.078 0.000 2.407 101 F HA 0.033 4.560 4.527 0.001 0.000 0.299 101 F C 2.493 178.335 175.800 0.070 0.000 1.097 101 F CA 0.804 58.874 58.000 0.116 0.000 1.422 101 F CB -0.264 38.836 39.000 0.168 0.000 1.067 101 F HN 0.311 nan 8.300 nan 0.000 0.539 102 G N 0.210 109.122 108.800 0.187 0.000 2.402 102 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 102 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 102 G C 1.730 176.637 174.900 0.011 0.000 1.162 102 G CA 0.714 45.873 45.100 0.099 0.000 0.777 102 G HN 0.334 nan 8.290 nan 0.000 0.539 103 I N 0.449 120.999 120.570 -0.032 0.000 2.226 103 I HA -0.121 4.050 4.170 0.001 0.000 0.245 103 I C 2.674 178.653 176.117 -0.229 0.000 1.100 103 I CA 0.628 61.862 61.300 -0.109 0.000 1.374 103 I CB -0.168 37.771 38.000 -0.102 0.000 1.057 103 I HN 0.129 nan 8.210 nan 0.000 0.413 104 L N 0.460 121.499 121.223 -0.306 0.000 2.046 104 L HA -0.201 4.139 4.340 0.001 0.000 0.208 104 L C 2.899 179.464 176.870 -0.508 0.000 1.077 104 L CA 1.363 55.859 54.840 -0.573 0.000 0.747 104 L CB -0.836 40.728 42.059 -0.826 0.000 0.896 104 L HN 0.240 nan 8.230 nan 0.000 0.432 105 A N -0.530 122.166 122.820 -0.207 0.000 1.908 105 A HA -0.215 4.106 4.320 0.001 0.000 0.218 105 A C 2.518 180.094 177.584 -0.013 0.000 1.181 105 A CA 2.236 54.291 52.037 0.030 0.000 0.627 105 A CB -0.625 18.471 19.000 0.161 0.000 0.818 105 A HN 0.381 nan 8.150 nan 0.000 0.445 106 S N -0.656 115.006 115.700 -0.064 0.000 2.383 106 S HA -0.029 4.441 4.470 0.001 0.000 0.227 106 S C 1.773 176.312 174.600 -0.102 0.000 1.026 106 S CA 1.447 59.611 58.200 -0.060 0.000 0.981 106 S CB -0.330 62.833 63.200 -0.062 0.000 0.818 106 S HN 0.553 nan 8.310 nan 0.000 0.472 107 I N -0.856 119.583 120.570 -0.218 0.000 2.628 107 I HA -0.025 4.145 4.170 0.001 0.000 0.255 107 I C 1.724 177.697 176.117 -0.241 0.000 1.119 107 I CA 0.886 62.015 61.300 -0.285 0.000 1.448 107 I CB -0.199 37.522 38.000 -0.465 0.000 1.133 107 I HN 0.288 nan 8.210 nan 0.000 0.438 108 Y N 0.199 120.417 120.300 -0.138 0.000 2.243 108 Y HA -0.116 4.434 4.550 0.001 0.000 0.293 108 Y C 0.805 176.700 175.900 -0.007 0.000 1.124 108 Y CA 0.221 58.273 58.100 -0.079 0.000 1.159 108 Y CB -0.015 38.373 38.460 -0.120 0.000 1.008 108 Y HN 0.083 nan 8.280 nan 0.000 0.527 109 D N 0.905 121.399 120.400 0.157 0.000 2.755 109 D HA -0.140 4.501 4.640 0.001 0.000 0.227 109 D C -2.543 173.832 176.300 0.125 0.000 1.211 109 D CA -0.070 54.009 54.000 0.131 0.000 0.663 109 D CB -0.300 40.546 40.800 0.076 0.000 0.983 109 D HN 0.170 nan 8.370 nan 0.000 0.407 110 P HA 0.089 nan 4.420 nan 0.000 0.271 110 P C -0.080 177.197 177.300 -0.039 0.000 1.216 110 P CA -0.026 63.095 63.100 0.036 0.000 0.776 110 P CB 0.688 32.383 31.700 -0.009 0.000 0.881 111 K N 2.314 122.704 120.400 -0.017 0.000 2.185 111 K HA 0.163 4.483 4.320 0.001 0.000 0.271 111 K C -0.198 176.387 176.600 -0.025 0.000 1.013 111 K CA -0.215 56.086 56.287 0.023 0.000 0.943 111 K CB 0.465 33.002 32.500 0.062 0.000 0.998 111 K HN 0.426 nan 8.250 nan 0.000 0.468 112 W N 2.202 123.506 121.300 0.008 0.000 2.210 112 W HA 0.093 4.753 4.660 0.001 0.000 0.330 112 W C 0.696 177.204 176.519 -0.018 0.000 1.334 112 W CA 0.274 57.613 57.345 -0.010 0.000 1.227 112 W CB 0.379 29.827 29.460 -0.020 0.000 1.178 112 W HN 0.451 nan 8.180 nan 0.000 0.560 113 N N 2.545 121.370 118.700 0.209 0.000 2.648 113 N HA 0.041 4.782 4.740 0.001 0.000 0.272 113 N C 0.608 176.167 175.510 0.082 0.000 1.118 113 N CA -0.628 52.487 53.050 0.108 0.000 0.973 113 N CB 1.078 39.598 38.487 0.055 0.000 1.565 113 N HN 0.657 nan 8.380 nan 0.000 0.542 114 R N 2.046 122.586 120.500 0.067 0.000 2.285 114 R HA 0.076 4.416 4.340 0.001 0.000 0.213 114 R C 1.169 177.475 176.300 0.011 0.000 1.068 114 R CA 1.333 57.456 56.100 0.040 0.000 1.004 114 R CB -0.062 30.251 30.300 0.022 0.000 0.873 114 R HN 0.313 nan 8.270 nan 0.000 0.467 115 A N 1.271 124.100 122.820 0.015 0.000 2.119 115 A HA -0.042 4.279 4.320 0.001 0.000 0.216 115 A C 1.816 179.402 177.584 0.002 0.000 1.152 115 A CA 1.215 53.258 52.037 0.009 0.000 0.708 115 A CB -0.080 18.928 19.000 0.014 0.000 0.805 115 A HN 0.557 nan 8.150 nan 0.000 0.460 116 T N -5.167 109.383 114.554 -0.007 0.000 3.058 116 T HA 0.097 4.447 4.350 0.001 0.000 0.278 116 T C 1.098 175.762 174.700 -0.060 0.000 0.974 116 T CA 0.183 62.267 62.100 -0.026 0.000 0.893 116 T CB -0.272 68.580 68.868 -0.027 0.000 1.138 116 T HN 0.168 nan 8.240 nan 0.000 0.529 117 N N 2.454 121.122 118.700 -0.054 0.000 2.104 117 N HA -0.009 4.732 4.740 0.001 0.000 0.190 117 N C 1.670 177.100 175.510 -0.134 0.000 1.024 117 N CA 1.243 54.242 53.050 -0.086 0.000 0.853 117 N CB -0.095 38.406 38.487 0.024 0.000 1.008 117 N HN 0.541 nan 8.380 nan 0.000 0.424 118 K N 0.577 120.878 120.400 -0.164 0.000 2.062 118 K HA -0.054 4.266 4.320 0.001 0.000 0.205 118 K C 1.760 178.288 176.600 -0.119 0.000 1.051 118 K CA 0.933 57.066 56.287 -0.257 0.000 0.941 118 K CB 0.041 32.172 32.500 -0.615 0.000 0.719 118 K HN 0.078 nan 8.250 nan 0.000 0.440 119 E N 1.009 121.182 120.200 -0.045 0.000 2.106 119 E HA -0.172 4.179 4.350 0.001 0.000 0.192 119 E C 1.736 178.295 176.600 -0.067 0.000 0.984 119 E CA 0.602 56.999 56.400 -0.005 0.000 0.806 119 E CB -0.150 29.556 29.700 0.011 0.000 0.750 119 E HN 0.095 nan 8.360 nan 0.000 0.458 120 L N 0.488 121.645 121.223 -0.110 0.000 2.083 120 L HA -0.056 4.285 4.340 0.001 0.000 0.209 120 L C 2.038 178.798 176.870 -0.184 0.000 1.083 120 L CA 1.946 56.689 54.840 -0.161 0.000 0.752 120 L CB -0.820 41.112 42.059 -0.211 0.000 0.899 120 L HN 0.103 nan 8.230 nan 0.000 0.433 121 A N -0.842 121.876 122.820 -0.169 0.000 1.917 121 A HA -0.190 4.130 4.320 0.001 0.000 0.219 121 A C 2.244 179.767 177.584 -0.102 0.000 1.182 121 A CA 2.313 54.264 52.037 -0.143 0.000 0.633 121 A CB -1.216 17.707 19.000 -0.127 0.000 0.819 121 A HN 0.338 nan 8.150 nan 0.000 0.448 122 V N -0.147 119.716 119.914 -0.085 0.000 2.343 122 V HA -0.330 3.791 4.120 0.001 0.000 0.247 122 V C 2.609 178.663 176.094 -0.067 0.000 1.051 122 V CA 2.220 64.475 62.300 -0.076 0.000 1.036 122 V CB -1.082 30.712 31.823 -0.048 0.000 0.654 122 V HN 0.648 nan 8.190 nan 0.000 0.451 123 Q N -0.313 119.440 119.800 -0.078 0.000 2.096 123 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 123 Q C 2.275 178.269 176.000 -0.009 0.000 0.982 123 Q CA 1.972 57.731 55.803 -0.074 0.000 0.850 123 Q CB -0.316 28.358 28.738 -0.107 0.000 0.901 123 Q HN 0.590 nan 8.270 nan 0.000 0.422 124 I N 0.305 120.858 120.570 -0.028 0.000 2.286 124 I HA -0.273 3.897 4.170 0.001 0.000 0.248 124 I C 2.154 178.379 176.117 0.180 0.000 1.115 124 I CA 1.034 62.369 61.300 0.058 0.000 1.392 124 I CB -0.245 37.694 38.000 -0.102 0.000 1.065 124 I HN 0.210 nan 8.210 nan 0.000 0.418 125 I N 0.813 121.451 120.570 0.113 0.000 2.226 125 I HA -0.281 3.889 4.170 0.001 0.000 0.245 125 I C 2.827 179.151 176.117 0.345 0.000 1.100 125 I CA 1.244 62.646 61.300 0.170 0.000 1.374 125 I CB -0.420 37.574 38.000 -0.009 0.000 1.057 125 I HN 0.179 nan 8.210 nan 0.000 0.413 126 A N 0.978 123.946 122.820 0.247 0.000 1.892 126 A HA -0.263 4.058 4.320 0.001 0.000 0.218 126 A C 2.292 180.128 177.584 0.420 0.000 1.188 126 A CA 1.923 54.120 52.037 0.267 0.000 0.631 126 A CB -0.490 18.401 19.000 -0.182 0.000 0.822 126 A HN 0.358 nan 8.150 nan 0.000 0.447 127 K N -1.010 119.564 120.400 0.290 0.000 2.296 127 K HA -0.021 4.299 4.320 0.001 0.000 0.200 127 K C 1.937 178.698 176.600 0.269 0.000 1.048 127 K CA 1.294 57.743 56.287 0.270 0.000 0.966 127 K CB -0.232 32.378 32.500 0.184 0.000 0.754 127 K HN 0.484 nan 8.250 nan 0.000 0.466 128 T N 1.290 116.055 114.554 0.351 0.000 2.788 128 T HA -0.163 4.188 4.350 0.001 0.000 0.268 128 T C 2.037 176.908 174.700 0.285 0.000 1.044 128 T CA 1.409 63.755 62.100 0.410 0.000 1.139 128 T CB -0.205 68.928 68.868 0.443 0.000 0.867 128 T HN 0.311 nan 8.240 nan 0.000 0.454 129 A N 1.436 124.428 122.820 0.287 0.000 1.902 129 A HA -0.117 4.203 4.320 0.001 0.000 0.217 129 A C 2.576 180.335 177.584 0.292 0.000 1.181 129 A CA 2.030 54.163 52.037 0.158 0.000 0.623 129 A CB -1.268 17.763 19.000 0.052 0.000 0.818 129 A HN 0.468 nan 8.150 nan 0.000 0.443 130 T N 0.352 115.072 114.554 0.278 0.000 2.708 130 T HA -0.119 4.232 4.350 0.001 0.000 0.266 130 T C 1.813 176.638 174.700 0.207 0.000 1.037 130 T CA 1.619 63.844 62.100 0.209 0.000 1.146 130 T CB -0.415 68.591 68.868 0.229 0.000 0.865 130 T HN 0.405 nan 8.240 nan 0.000 0.435 131 I N 1.021 121.717 120.570 0.209 0.000 2.226 131 I HA -0.180 3.990 4.170 0.001 0.000 0.245 131 I C 2.703 178.955 176.117 0.226 0.000 1.100 131 I CA 1.166 62.581 61.300 0.192 0.000 1.374 131 I CB -0.505 37.606 38.000 0.185 0.000 1.057 131 I HN 0.255 nan 8.210 nan 0.000 0.413 132 T N 0.557 115.274 114.554 0.271 0.000 2.777 132 T HA -0.101 4.250 4.350 0.001 0.000 0.266 132 T C 2.050 176.981 174.700 0.384 0.000 1.040 132 T CA 1.270 63.549 62.100 0.299 0.000 1.141 132 T CB -0.292 68.708 68.868 0.221 0.000 0.868 132 T HN 0.456 nan 8.240 nan 0.000 0.444 133 A N 2.311 125.392 122.820 0.436 0.000 1.908 133 A HA -0.143 4.178 4.320 0.001 0.000 0.218 133 A C 2.254 179.948 177.584 0.183 0.000 1.181 133 A CA 1.424 53.587 52.037 0.210 0.000 0.627 133 A CB -0.509 18.525 19.000 0.057 0.000 0.818 133 A HN 0.417 nan 8.150 nan 0.000 0.445 134 N N -0.485 118.325 118.700 0.184 0.000 2.416 134 N HA 0.064 4.805 4.740 0.001 0.000 0.177 134 N C 1.653 177.165 175.510 0.003 0.000 1.036 134 N CA 0.698 53.852 53.050 0.173 0.000 0.901 134 N CB -0.103 38.544 38.487 0.267 0.000 0.976 134 N HN 0.525 nan 8.380 nan 0.000 0.444 135 I N 0.509 121.114 120.570 0.058 0.000 2.179 135 I HA -0.325 3.846 4.170 0.001 0.000 0.242 135 I C 2.365 178.522 176.117 0.067 0.000 1.088 135 I CA 1.175 62.483 61.300 0.012 0.000 1.357 135 I CB -0.418 37.651 38.000 0.115 0.000 1.051 135 I HN 0.088 nan 8.210 nan 0.000 0.409 136 Y N 2.129 122.485 120.300 0.094 0.000 2.114 136 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 136 Y C 2.694 178.629 175.900 0.058 0.000 1.165 136 Y CA 1.701 59.884 58.100 0.137 0.000 1.148 136 Y CB -0.444 38.054 38.460 0.064 0.000 0.972 136 Y HN -0.021 nan 8.280 nan 0.000 0.504 137 R N -0.083 120.316 120.500 -0.168 0.000 2.066 137 R HA -0.116 4.225 4.340 0.001 0.000 0.232 137 R C 2.602 178.783 176.300 -0.199 0.000 1.131 137 R CA 1.190 57.160 56.100 -0.216 0.000 0.955 137 R CB -0.710 29.654 30.300 0.108 0.000 0.851 137 R HN 0.470 nan 8.270 nan 0.000 0.432 138 A N 1.512 124.077 122.820 -0.426 0.000 1.908 138 A HA -0.210 4.111 4.320 0.001 0.000 0.218 138 A C 1.877 179.274 177.584 -0.311 0.000 1.181 138 A CA 1.516 53.163 52.037 -0.651 0.000 0.627 138 A CB -0.296 18.050 19.000 -1.090 0.000 0.818 138 A HN 0.214 nan 8.150 nan 0.000 0.445 139 K N -0.642 119.600 120.400 -0.264 0.000 2.288 139 K HA -0.046 4.274 4.320 0.001 0.000 0.201 139 K C 0.941 177.436 176.600 -0.174 0.000 1.048 139 K CA 0.970 57.121 56.287 -0.228 0.000 0.956 139 K CB 0.073 32.401 32.500 -0.286 0.000 0.746 139 K HN 0.355 nan 8.250 nan 0.000 0.461 140 E N -0.338 119.740 120.200 -0.203 0.000 2.463 140 E HA 0.048 4.398 4.350 0.001 0.000 0.193 140 E C 0.691 177.231 176.600 -0.100 0.000 1.041 140 E CA 0.171 56.474 56.400 -0.161 0.000 0.879 140 E CB 0.754 30.262 29.700 -0.319 0.000 0.997 140 E HN 0.407 nan 8.360 nan 0.000 0.478 141 G N 1.688 110.443 108.800 -0.074 0.000 2.225 141 G HA2 -0.279 3.682 3.960 0.001 0.000 0.267 141 G HA3 -0.279 3.682 3.960 0.001 0.000 0.267 141 G C 0.137 175.054 174.900 0.030 0.000 1.024 141 G CA 0.302 45.402 45.100 0.000 0.000 0.784 141 G HN 0.110 nan 8.290 nan 0.000 0.507 142 L N -0.009 121.227 121.223 0.023 0.000 2.469 142 L HA 0.572 4.913 4.340 0.001 0.000 0.253 142 L C 1.106 178.058 176.870 0.136 0.000 1.143 142 L CA -1.046 53.818 54.840 0.041 0.000 0.804 142 L CB 0.742 42.786 42.059 -0.025 0.000 1.214 142 L HN 0.368 nan 8.230 nan 0.000 0.476 143 K N 2.360 122.786 120.400 0.044 0.000 2.154 143 K HA 0.345 4.665 4.320 0.001 0.000 0.264 143 K C -2.706 173.856 176.600 -0.063 0.000 1.008 143 K CA -1.362 54.891 56.287 -0.058 0.000 0.937 143 K CB 0.927 33.376 32.500 -0.086 0.000 1.002 143 K HN 0.273 nan 8.250 nan 0.000 0.469 144 P HA 0.075 nan 4.420 nan 0.000 0.269 144 P C -1.097 176.163 177.300 -0.066 0.000 1.209 144 P CA 0.138 63.117 63.100 -0.202 0.000 0.776 144 P CB 0.481 31.855 31.700 -0.544 0.000 0.876 145 K N 2.903 123.311 120.400 0.014 0.000 2.581 145 K HA 0.333 4.654 4.320 0.001 0.000 0.249 145 K C -0.787 175.807 176.600 -0.011 0.000 0.966 145 K CA -0.712 55.566 56.287 -0.016 0.000 0.811 145 K CB 1.184 33.669 32.500 -0.026 0.000 1.223 145 K HN 0.221 nan 8.250 nan 0.000 0.438 146 I N 4.885 125.445 120.570 -0.017 0.000 2.441 146 I HA 0.247 4.418 4.170 0.001 0.000 0.287 146 I C -1.967 174.087 176.117 -0.104 0.000 1.049 146 I CA -2.606 58.684 61.300 -0.016 0.000 1.381 146 I CB 0.393 38.411 38.000 0.031 0.000 1.409 146 I HN 0.508 nan 8.210 nan 0.000 0.523 147 P HA 0.116 nan 4.420 nan 0.000 0.267 147 P C -0.392 176.645 177.300 -0.439 0.000 1.200 147 P CA 0.047 62.818 63.100 -0.549 0.000 0.772 147 P CB 0.748 31.735 31.700 -1.188 0.000 0.855 148 E N 2.625 122.650 120.200 -0.292 0.000 2.263 148 E HA 0.369 4.719 4.350 0.001 0.000 0.264 148 E C -2.376 174.281 176.600 0.094 0.000 0.923 148 E CA -2.325 54.059 56.400 -0.027 0.000 0.802 148 E CB 0.705 30.399 29.700 -0.009 0.000 1.228 148 E HN 0.279 nan 8.360 nan 0.000 0.417 149 P HA -0.076 nan 4.420 nan 0.000 0.265 149 P C -0.616 176.771 177.300 0.146 0.000 1.187 149 P CA 0.506 63.748 63.100 0.236 0.000 0.766 149 P CB 0.565 32.364 31.700 0.166 0.000 0.820 150 S N 0.262 116.056 115.700 0.157 0.000 2.703 150 S HA 0.252 4.723 4.470 0.001 0.000 0.273 150 S C 0.630 175.301 174.600 0.118 0.000 1.178 150 S CA -0.777 57.488 58.200 0.109 0.000 0.838 150 S CB 0.703 63.954 63.200 0.085 0.000 1.178 150 S HN 0.335 nan 8.310 nan 0.000 0.494 151 E N 0.668 120.926 120.200 0.096 0.000 2.338 151 E HA 0.081 4.432 4.350 0.001 0.000 0.197 151 E C 0.570 177.242 176.600 0.120 0.000 1.007 151 E CA 1.091 57.546 56.400 0.092 0.000 0.849 151 E CB 0.000 29.743 29.700 0.071 0.000 0.774 151 E HN 0.686 nan 8.360 nan 0.000 0.506 152 S N -1.966 113.828 115.700 0.156 0.000 2.588 152 S HA 0.128 4.599 4.470 0.001 0.000 0.269 152 S C 0.052 174.830 174.600 0.296 0.000 1.157 152 S CA -0.942 57.386 58.200 0.213 0.000 0.824 152 S CB 0.695 64.009 63.200 0.190 0.000 1.126 152 S HN 0.140 nan 8.310 nan 0.000 0.464 153 Y N 2.022 122.467 120.300 0.241 0.000 2.145 153 Y HA 0.044 4.594 4.550 0.001 0.000 0.286 153 Y C 2.546 178.625 175.900 0.298 0.000 1.145 153 Y CA 2.587 60.882 58.100 0.325 0.000 1.148 153 Y CB -0.826 37.850 38.460 0.360 0.000 0.981 153 Y HN 0.916 nan 8.280 nan 0.000 0.507 154 A N 0.100 123.163 122.820 0.406 0.000 1.940 154 A HA -0.267 4.053 4.320 0.001 0.000 0.219 154 A C 2.211 179.923 177.584 0.213 0.000 1.176 154 A CA 2.006 54.224 52.037 0.300 0.000 0.631 154 A CB -0.914 18.252 19.000 0.276 0.000 0.814 154 A HN 0.692 nan 8.150 nan 0.000 0.446 155 E N -0.279 120.022 120.200 0.168 0.000 2.047 155 E HA -0.129 4.221 4.350 0.001 0.000 0.191 155 E C 2.149 178.774 176.600 0.041 0.000 0.987 155 E CA 1.252 57.715 56.400 0.105 0.000 0.799 155 E CB -0.124 29.634 29.700 0.097 0.000 0.752 155 E HN 0.519 nan 8.360 nan 0.000 0.449 156 S N 0.281 115.998 115.700 0.028 0.000 2.370 156 S HA -0.173 4.297 4.470 0.001 0.000 0.226 156 S C 1.504 175.987 174.600 -0.196 0.000 1.033 156 S CA 1.276 59.411 58.200 -0.107 0.000 1.011 156 S CB -0.461 62.669 63.200 -0.117 0.000 0.852 156 S HN 0.405 nan 8.310 nan 0.000 0.457 157 F N 2.230 122.001 119.950 -0.298 0.000 2.113 157 F HA 0.010 4.538 4.527 0.001 0.000 0.297 157 F C 1.779 177.495 175.800 -0.139 0.000 1.103 157 F CA 1.145 58.981 58.000 -0.275 0.000 1.248 157 F CB -0.564 38.270 39.000 -0.278 0.000 0.999 157 F HN 0.086 nan 8.300 nan 0.000 0.475 158 L N -0.048 121.039 121.223 -0.226 0.000 2.083 158 L HA -0.170 4.170 4.340 0.001 0.000 0.209 158 L C 2.770 179.521 176.870 -0.198 0.000 1.083 158 L CA 1.163 55.865 54.840 -0.230 0.000 0.752 158 L CB -1.184 40.915 42.059 0.068 0.000 0.899 158 L HN 0.275 nan 8.230 nan 0.000 0.433 159 A N -0.068 122.670 122.820 -0.137 0.000 1.898 159 A HA -0.102 4.219 4.320 0.001 0.000 0.216 159 A C 2.526 180.017 177.584 -0.154 0.000 1.181 159 A CA 1.533 53.512 52.037 -0.097 0.000 0.620 159 A CB -0.577 18.383 19.000 -0.067 0.000 0.819 159 A HN 0.385 nan 8.150 nan 0.000 0.442 160 A N -0.929 121.752 122.820 -0.232 0.000 1.898 160 A HA -0.067 4.254 4.320 0.001 0.000 0.216 160 A C 2.314 179.740 177.584 -0.264 0.000 1.181 160 A CA 2.272 54.178 52.037 -0.219 0.000 0.620 160 A CB -1.268 17.592 19.000 -0.234 0.000 0.819 160 A HN 0.412 nan 8.150 nan 0.000 0.442 161 T N -0.765 113.483 114.554 -0.510 0.000 2.674 161 T HA -0.103 4.248 4.350 0.001 0.000 0.265 161 T C 1.264 175.572 174.700 -0.653 0.000 1.039 161 T CA 1.800 63.456 62.100 -0.739 0.000 1.150 161 T CB -0.384 67.602 68.868 -1.471 0.000 0.864 161 T HN 0.485 nan 8.240 nan 0.000 0.427 162 F N 0.087 119.901 119.950 -0.226 0.000 2.721 162 F HA 0.394 4.922 4.527 0.001 0.000 0.301 162 F C 1.761 177.511 175.800 -0.083 0.000 1.096 162 F CA -0.158 57.748 58.000 -0.156 0.000 1.308 162 F CB 0.284 39.124 39.000 -0.265 0.000 1.086 162 F HN 0.287 nan 8.300 nan 0.000 0.587 163 G N 1.850 110.665 108.800 0.024 0.000 2.221 163 G HA2 -0.311 3.650 3.960 0.001 0.000 0.265 163 G HA3 -0.311 3.650 3.960 0.001 0.000 0.265 163 G C -0.055 174.858 174.900 0.021 0.000 1.041 163 G CA 0.399 45.507 45.100 0.013 0.000 0.807 163 G HN 0.399 nan 8.290 nan 0.000 0.502 164 K N -0.706 119.709 120.400 0.026 0.000 2.562 164 K HA 0.437 4.757 4.320 0.001 0.000 0.267 164 K C -0.340 176.266 176.600 0.011 0.000 0.938 164 K CA -1.007 55.290 56.287 0.017 0.000 0.840 164 K CB 1.268 33.778 32.500 0.018 0.000 1.390 164 K HN 0.071 nan 8.250 nan 0.000 0.428 165 K N 4.317 124.720 120.400 0.004 0.000 2.379 165 K HA 0.179 4.500 4.320 0.001 0.000 0.284 165 K C -2.065 174.540 176.600 0.009 0.000 1.044 165 K CA -1.271 55.020 56.287 0.007 0.000 0.974 165 K CB 0.570 33.074 32.500 0.007 0.000 0.962 165 K HN 0.358 nan 8.250 nan 0.000 0.474 166 P HA 0.005 nan 4.420 nan 0.000 0.274 166 P C -0.410 176.908 177.300 0.029 0.000 1.237 166 P CA -0.356 62.760 63.100 0.027 0.000 0.793 166 P CB 0.639 32.374 31.700 0.059 0.000 0.977 167 T N -0.963 113.610 114.554 0.031 0.000 2.828 167 T HA 0.058 4.408 4.350 0.001 0.000 0.290 167 T C 1.378 176.109 174.700 0.051 0.000 1.019 167 T CA -0.422 61.700 62.100 0.036 0.000 1.031 167 T CB 0.412 69.303 68.868 0.038 0.000 1.001 167 T HN 0.259 nan 8.240 nan 0.000 0.531 168 Q N 0.749 120.569 119.800 0.034 0.000 2.170 168 Q HA -0.108 4.233 4.340 0.001 0.000 0.203 168 Q C 2.134 178.150 176.000 0.027 0.000 0.976 168 Q CA 1.763 57.585 55.803 0.031 0.000 0.858 168 Q CB -0.386 28.360 28.738 0.013 0.000 0.907 168 Q HN 0.854 nan 8.270 nan 0.000 0.433 169 E N 0.668 120.875 120.200 0.011 0.000 2.106 169 E HA -0.143 4.207 4.350 0.001 0.000 0.192 169 E C 1.886 178.534 176.600 0.081 0.000 0.984 169 E CA 0.950 57.325 56.400 -0.042 0.000 0.806 169 E CB -0.072 29.552 29.700 -0.126 0.000 0.750 169 E HN 0.434 nan 8.360 nan 0.000 0.458 170 E N 0.381 120.698 120.200 0.195 0.000 2.047 170 E HA -0.143 4.207 4.350 0.001 0.000 0.191 170 E C 2.049 178.787 176.600 0.229 0.000 0.987 170 E CA 0.940 57.515 56.400 0.291 0.000 0.799 170 E CB -0.135 29.671 29.700 0.176 0.000 0.752 170 E HN 0.247 nan 8.360 nan 0.000 0.449 171 I N 1.147 121.810 120.570 0.156 0.000 2.163 171 I HA -0.321 3.849 4.170 0.001 0.000 0.243 171 I C 2.290 178.492 176.117 0.142 0.000 1.085 171 I CA 1.331 62.720 61.300 0.149 0.000 1.347 171 I CB -0.235 37.832 38.000 0.112 0.000 1.044 171 I HN 0.014 nan 8.210 nan 0.000 0.408 172 K N 0.771 121.229 120.400 0.097 0.000 2.057 172 K HA -0.113 4.207 4.320 0.001 0.000 0.207 172 K C 2.271 178.916 176.600 0.076 0.000 1.049 172 K CA 1.446 57.768 56.287 0.058 0.000 0.931 172 K CB -0.246 32.250 32.500 -0.006 0.000 0.714 172 K HN 0.327 nan 8.250 nan 0.000 0.440 173 A N 0.860 123.760 122.820 0.133 0.000 1.930 173 A HA -0.165 4.156 4.320 0.001 0.000 0.217 173 A C 2.070 179.807 177.584 0.255 0.000 1.175 173 A CA 1.341 53.508 52.037 0.217 0.000 0.627 173 A CB -0.321 18.969 19.000 0.483 0.000 0.815 173 A HN 0.227 nan 8.150 nan 0.000 0.443 174 M N 0.096 119.857 119.600 0.269 0.000 2.156 174 M HA -0.061 4.420 4.480 0.001 0.000 0.264 174 M C 1.568 177.972 176.300 0.174 0.000 1.067 174 M CA 2.261 57.724 55.300 0.272 0.000 1.131 174 M CB -0.498 32.293 32.600 0.318 0.000 1.368 174 M HN 0.458 nan 8.290 nan 0.000 0.416 175 D N -0.359 120.132 120.400 0.153 0.000 2.097 175 D HA -0.133 4.507 4.640 0.001 0.000 0.195 175 D C 1.872 178.209 176.300 0.062 0.000 0.989 175 D CA 1.834 55.904 54.000 0.117 0.000 0.827 175 D CB -0.096 40.785 40.800 0.135 0.000 0.966 175 D HN 0.434 nan 8.370 nan 0.000 0.456 176 A N -0.142 122.701 122.820 0.038 0.000 1.892 176 A HA -0.207 4.113 4.320 0.001 0.000 0.218 176 A C 2.386 179.926 177.584 -0.073 0.000 1.188 176 A CA 2.259 54.271 52.037 -0.043 0.000 0.631 176 A CB -0.953 17.990 19.000 -0.094 0.000 0.822 176 A HN 0.283 nan 8.150 nan 0.000 0.447 177 S N -0.130 115.592 115.700 0.038 0.000 2.370 177 S HA -0.144 4.327 4.470 0.001 0.000 0.226 177 S C 1.816 176.489 174.600 0.122 0.000 1.033 177 S CA 1.598 59.904 58.200 0.177 0.000 1.011 177 S CB -0.510 62.989 63.200 0.498 0.000 0.852 177 S HN 0.501 nan 8.310 nan 0.000 0.457 178 L N 0.801 122.003 121.223 -0.034 0.000 2.083 178 L HA -0.086 4.255 4.340 0.001 0.000 0.209 178 L C 2.196 179.005 176.870 -0.102 0.000 1.083 178 L CA 1.084 55.749 54.840 -0.291 0.000 0.752 178 L CB -0.539 40.998 42.059 -0.871 0.000 0.899 178 L HN 0.306 nan 8.230 nan 0.000 0.433 179 I N -0.478 120.117 120.570 0.042 0.000 2.252 179 I HA -0.301 3.870 4.170 0.001 0.000 0.245 179 I C 2.394 178.647 176.117 0.227 0.000 1.102 179 I CA 1.309 62.727 61.300 0.197 0.000 1.385 179 I CB -0.190 37.906 38.000 0.161 0.000 1.064 179 I HN 0.214 nan 8.210 nan 0.000 0.414 180 L N -0.733 120.521 121.223 0.052 0.000 2.083 180 L HA -0.213 4.128 4.340 0.001 0.000 0.209 180 L C 1.821 178.793 176.870 0.169 0.000 1.083 180 L CA 1.585 56.401 54.840 -0.041 0.000 0.752 180 L CB -0.349 41.411 42.059 -0.499 0.000 0.899 180 L HN 0.276 nan 8.230 nan 0.000 0.433 181 Y N -1.560 118.853 120.300 0.188 0.000 2.485 181 Y HA -0.006 4.545 4.550 0.001 0.000 0.260 181 Y C 2.291 178.165 175.900 -0.044 0.000 1.173 181 Y CA -0.479 57.699 58.100 0.131 0.000 1.252 181 Y CB 0.322 38.826 38.460 0.073 0.000 1.123 181 Y HN 0.051 nan 8.280 nan 0.000 0.524 182 T N -0.165 114.499 114.554 0.184 0.000 2.720 182 T HA -0.173 4.178 4.350 0.001 0.000 0.268 182 T C 0.187 174.840 174.700 -0.079 0.000 1.037 182 T CA 1.733 63.813 62.100 -0.033 0.000 1.144 182 T CB -0.172 68.612 68.868 -0.139 0.000 0.864 182 T HN 0.227 nan 8.240 nan 0.000 0.444 183 D N -1.253 119.232 120.400 0.142 0.000 2.654 183 D HA 0.369 5.009 4.640 0.001 0.000 0.231 183 D C -1.611 174.993 176.300 0.507 0.000 1.239 183 D CA -0.571 53.572 54.000 0.238 0.000 0.790 183 D CB 1.133 42.020 40.800 0.145 0.000 1.480 183 D HN 0.081 nan 8.370 nan 0.000 0.442 184 H N 2.345 121.604 119.070 0.315 0.000 3.163 184 H HA 0.189 4.745 4.556 0.001 0.000 0.298 184 H C -0.489 174.981 175.328 0.237 0.000 1.187 184 H CA -0.112 56.122 56.048 0.309 0.000 1.525 184 H CB 0.768 30.755 29.762 0.374 0.000 2.172 184 H HN 0.738 nan 8.280 nan 0.000 0.397 185 E N 0.572 120.827 120.200 0.091 0.000 4.788 185 E HA -0.214 4.137 4.350 0.001 0.000 0.194 185 E C -0.826 175.813 176.600 0.064 0.000 1.477 185 E CA 1.182 57.630 56.400 0.079 0.000 2.443 185 E CB -0.490 29.293 29.700 0.138 0.000 2.075 185 E HN 0.220 nan 8.360 nan 0.000 0.466 186 V N 1.389 121.315 119.914 0.020 0.000 2.383 186 V HA 0.290 4.411 4.120 0.001 0.000 0.261 186 V C -1.750 174.330 176.094 -0.023 0.000 0.987 186 V CA -0.980 61.299 62.300 -0.035 0.000 0.853 186 V CB 0.244 32.020 31.823 -0.079 0.000 1.095 186 V HN 0.414 nan 8.190 nan 0.000 0.461 187 P HA 0.258 nan 4.420 nan 0.000 0.282 187 P C 1.073 178.290 177.300 -0.140 0.000 1.286 187 P CA 0.028 63.056 63.100 -0.120 0.000 0.777 187 P CB 1.196 32.800 31.700 -0.160 0.000 1.184 188 A N 0.179 122.818 122.820 -0.302 0.000 1.930 188 A HA -0.151 4.170 4.320 0.001 0.000 0.217 188 A C 2.320 179.886 177.584 -0.031 0.000 1.175 188 A CA 2.168 54.119 52.037 -0.144 0.000 0.627 188 A CB -1.705 17.216 19.000 -0.131 0.000 0.815 188 A HN 0.672 nan 8.150 nan 0.000 0.443 189 S N -0.418 115.362 115.700 0.135 0.000 2.348 189 S HA -0.181 4.290 4.470 0.001 0.000 0.221 189 S C 1.881 176.396 174.600 -0.142 0.000 1.033 189 S CA 1.974 60.220 58.200 0.078 0.000 1.010 189 S CB -1.459 62.005 63.200 0.440 0.000 0.891 189 S HN 0.473 nan 8.310 nan 0.000 0.442 190 T N 2.174 116.812 114.554 0.141 0.000 2.759 190 T HA -0.099 4.252 4.350 0.001 0.000 0.269 190 T C 1.973 176.621 174.700 -0.087 0.000 1.042 190 T CA 1.950 64.095 62.100 0.075 0.000 1.140 190 T CB -1.072 67.884 68.868 0.147 0.000 0.864 190 T HN 0.606 nan 8.240 nan 0.000 0.455 191 T N 1.910 116.411 114.554 -0.088 0.000 2.737 191 T HA 0.007 4.358 4.350 0.001 0.000 0.265 191 T C 2.447 177.065 174.700 -0.137 0.000 1.038 191 T CA 1.125 63.154 62.100 -0.117 0.000 1.144 191 T CB -0.537 68.273 68.868 -0.096 0.000 0.866 191 T HN 0.454 nan 8.240 nan 0.000 0.434 192 A N 1.406 124.143 122.820 -0.138 0.000 1.933 192 A HA 0.196 4.516 4.320 0.001 0.000 0.218 192 A C 2.628 180.117 177.584 -0.159 0.000 1.175 192 A CA 1.742 53.696 52.037 -0.139 0.000 0.628 192 A CB -1.036 17.881 19.000 -0.139 0.000 0.814 192 A HN 0.501 nan 8.150 nan 0.000 0.444 193 A N -0.199 122.491 122.820 -0.217 0.000 1.902 193 A HA -0.027 4.293 4.320 0.001 0.000 0.217 193 A C 2.160 179.683 177.584 -0.100 0.000 1.181 193 A CA 1.445 53.378 52.037 -0.172 0.000 0.623 193 A CB -0.598 18.262 19.000 -0.233 0.000 0.818 193 A HN 0.465 nan 8.150 nan 0.000 0.443 194 L N -0.538 120.591 121.223 -0.155 0.000 2.046 194 L HA -0.178 4.163 4.340 0.001 0.000 0.208 194 L C 2.536 179.226 176.870 -0.299 0.000 1.077 194 L CA 1.153 55.822 54.840 -0.286 0.000 0.747 194 L CB -0.567 41.258 42.059 -0.390 0.000 0.896 194 L HN 0.249 nan 8.230 nan 0.000 0.432 195 V N 0.001 119.794 119.914 -0.202 0.000 2.343 195 V HA -0.309 3.812 4.120 0.001 0.000 0.247 195 V C 2.711 178.766 176.094 -0.064 0.000 1.051 195 V CA 1.867 64.085 62.300 -0.137 0.000 1.036 195 V CB -0.867 30.897 31.823 -0.097 0.000 0.654 195 V HN 0.498 nan 8.190 nan 0.000 0.451 196 A N 0.570 123.368 122.820 -0.037 0.000 1.930 196 A HA -0.181 4.139 4.320 0.001 0.000 0.217 196 A C 2.539 180.175 177.584 0.087 0.000 1.175 196 A CA 2.049 54.105 52.037 0.031 0.000 0.627 196 A CB -0.707 18.317 19.000 0.039 0.000 0.815 196 A HN 0.680 nan 8.150 nan 0.000 0.443 197 S N 0.400 116.148 115.700 0.081 0.000 2.423 197 S HA -0.158 4.313 4.470 0.001 0.000 0.231 197 S C 2.073 176.742 174.600 0.114 0.000 1.014 197 S CA 1.626 59.902 58.200 0.126 0.000 0.965 197 S CB -0.847 62.433 63.200 0.134 0.000 0.785 197 S HN 0.945 nan 8.310 nan 0.000 0.495 198 S N 2.128 117.899 115.700 0.118 0.000 2.419 198 S HA -0.123 4.347 4.470 0.001 0.000 0.233 198 S C 1.833 176.597 174.600 0.274 0.000 1.016 198 S CA 1.479 59.819 58.200 0.234 0.000 0.974 198 S CB -1.398 61.843 63.200 0.068 0.000 0.786 198 S HN 0.835 nan 8.310 nan 0.000 0.492 199 T N -0.826 113.821 114.554 0.155 0.000 3.144 199 T HA 0.411 4.761 4.350 0.001 0.000 0.249 199 T C 0.842 175.599 174.700 0.094 0.000 1.089 199 T CA 0.085 62.261 62.100 0.127 0.000 0.989 199 T CB -0.740 68.181 68.868 0.088 0.000 0.992 199 T HN 0.475 nan 8.240 nan 0.000 0.540 200 L N 0.719 121.970 121.223 0.047 0.000 4.040 200 L HA -0.186 4.155 4.340 0.001 0.000 0.410 200 L C 0.748 177.781 176.870 0.271 0.000 1.187 200 L CA 0.073 54.886 54.840 -0.046 0.000 0.956 200 L CB -2.698 39.275 42.059 -0.143 0.000 2.022 200 L HN 0.513 nan 8.230 nan 0.000 0.897 201 S N 0.758 116.623 115.700 0.275 0.000 2.560 201 S HA 0.199 4.669 4.470 0.001 0.000 0.284 201 S C 0.569 175.440 174.600 0.451 0.000 1.327 201 S CA 0.217 58.593 58.200 0.293 0.000 1.055 201 S CB 0.595 63.913 63.200 0.197 0.000 0.868 201 S HN 0.447 nan 8.310 nan 0.000 0.506 202 D N 3.595 124.166 120.400 0.286 0.000 2.378 202 D HA -0.019 4.621 4.640 0.001 0.000 0.238 202 D C 1.388 177.725 176.300 0.061 0.000 1.180 202 D CA -0.169 53.912 54.000 0.134 0.000 0.895 202 D CB 0.324 41.194 40.800 0.117 0.000 1.192 202 D HN 0.574 nan 8.370 nan 0.000 0.438 203 M N 0.750 120.185 119.600 -0.275 0.000 2.149 203 M HA -0.204 4.277 4.480 0.001 0.000 0.261 203 M C 1.262 177.514 176.300 -0.080 0.000 1.064 203 M CA 1.512 56.626 55.300 -0.310 0.000 1.102 203 M CB -0.193 32.026 32.600 -0.635 0.000 1.369 203 M HN 0.595 nan 8.290 nan 0.000 0.408 204 Y N -0.899 119.444 120.300 0.072 0.000 2.200 204 Y HA -0.200 4.350 4.550 0.001 0.000 0.290 204 Y C 2.651 178.681 175.900 0.217 0.000 1.137 204 Y CA 1.631 59.869 58.100 0.230 0.000 1.163 204 Y CB -0.381 38.203 38.460 0.206 0.000 0.988 204 Y HN 0.230 nan 8.280 nan 0.000 0.518 205 S N -1.300 114.576 115.700 0.293 0.000 2.423 205 S HA -0.173 4.298 4.470 0.001 0.000 0.231 205 S C 2.044 176.713 174.600 0.115 0.000 1.014 205 S CA 1.109 59.423 58.200 0.190 0.000 0.965 205 S CB -0.608 62.688 63.200 0.160 0.000 0.785 205 S HN 0.501 nan 8.310 nan 0.000 0.495 206 C N 1.414 120.785 119.300 0.118 0.000 2.440 206 C HA 0.046 4.507 4.460 0.001 0.000 0.278 206 C C 2.381 177.330 174.990 -0.069 0.000 1.295 206 C CA 0.100 59.153 59.018 0.059 0.000 1.738 206 C CB -1.200 26.630 27.740 0.151 0.000 1.987 206 C HN 0.499 nan 8.230 nan 0.000 0.492 207 I N 0.650 121.189 120.570 -0.051 0.000 2.353 207 I HA -0.095 4.076 4.170 0.001 0.000 0.248 207 I C 2.547 178.481 176.117 -0.305 0.000 1.119 207 I CA 1.265 62.423 61.300 -0.237 0.000 1.417 207 I CB -1.611 36.250 38.000 -0.232 0.000 1.078 207 I HN 0.127 nan 8.210 nan 0.000 0.421 208 V N 1.783 121.653 119.914 -0.074 0.000 2.250 208 V HA -0.360 3.761 4.120 0.001 0.000 0.250 208 V C 2.878 178.902 176.094 -0.118 0.000 1.060 208 V CA 2.284 64.566 62.300 -0.031 0.000 1.030 208 V CB -1.242 30.631 31.823 0.084 0.000 0.643 208 V HN 0.486 nan 8.190 nan 0.000 0.445 209 A N -0.281 122.466 122.820 -0.121 0.000 1.883 209 A HA -0.155 4.165 4.320 0.001 0.000 0.217 209 A C 2.458 179.894 177.584 -0.247 0.000 1.186 209 A CA 2.388 54.342 52.037 -0.139 0.000 0.624 209 A CB -0.991 17.945 19.000 -0.107 0.000 0.822 209 A HN 0.647 nan 8.150 nan 0.000 0.444 210 A N -0.339 122.213 122.820 -0.447 0.000 1.917 210 A HA -0.143 4.177 4.320 0.001 0.000 0.219 210 A C 2.197 179.445 177.584 -0.560 0.000 1.182 210 A CA 1.744 53.329 52.037 -0.753 0.000 0.633 210 A CB -0.678 17.289 19.000 -1.723 0.000 0.819 210 A HN 0.497 nan 8.150 nan 0.000 0.448 211 L N -1.112 119.832 121.223 -0.464 0.000 2.093 211 L HA -0.148 4.192 4.340 0.001 0.000 0.208 211 L C 3.082 179.894 176.870 -0.098 0.000 1.085 211 L CA 0.860 55.569 54.840 -0.219 0.000 0.755 211 L CB -0.497 41.461 42.059 -0.169 0.000 0.904 211 L HN 0.452 nan 8.230 nan 0.000 0.435 212 A N 0.113 122.874 122.820 -0.099 0.000 1.902 212 A HA -0.173 4.147 4.320 0.001 0.000 0.217 212 A C 2.531 180.100 177.584 -0.025 0.000 1.181 212 A CA 1.719 53.728 52.037 -0.046 0.000 0.623 212 A CB -0.662 18.313 19.000 -0.041 0.000 0.818 212 A HN 0.391 nan 8.150 nan 0.000 0.443 213 A N -0.585 122.215 122.820 -0.034 0.000 1.902 213 A HA -0.028 4.292 4.320 0.001 0.000 0.217 213 A C 2.090 179.745 177.584 0.117 0.000 1.181 213 A CA 1.690 53.747 52.037 0.033 0.000 0.623 213 A CB -0.586 18.428 19.000 0.024 0.000 0.818 213 A HN 0.699 nan 8.150 nan 0.000 0.443 214 L N -0.050 121.220 121.223 0.077 0.000 2.191 214 L HA -0.065 4.275 4.340 0.001 0.000 0.212 214 L C 2.108 178.951 176.870 -0.045 0.000 1.103 214 L CA 2.310 57.137 54.840 -0.022 0.000 0.769 214 L CB -0.507 41.576 42.059 0.040 0.000 0.908 214 L HN 0.442 nan 8.230 nan 0.000 0.438 215 K N -0.371 120.028 120.400 -0.003 0.000 2.362 215 K HA 0.009 4.329 4.320 0.001 0.000 0.200 215 K C 0.840 177.441 176.600 0.003 0.000 1.046 215 K CA 0.521 56.807 56.287 -0.001 0.000 0.952 215 K CB -0.321 32.183 32.500 0.006 0.000 0.753 215 K HN 0.453 nan 8.250 nan 0.000 0.466 216 G N 1.722 110.533 108.800 0.019 0.000 2.406 216 G HA2 0.088 4.049 3.960 0.001 0.000 0.251 216 G HA3 0.088 4.049 3.960 0.001 0.000 0.251 216 G C -1.817 173.097 174.900 0.025 0.000 1.271 216 G CA -1.169 43.946 45.100 0.026 0.000 0.859 216 G HN 0.094 nan 8.290 nan 0.000 0.540 217 P HA -0.054 nan 4.420 nan 0.000 0.234 217 P C 1.313 178.624 177.300 0.018 0.000 1.167 217 P CA 0.561 63.666 63.100 0.008 0.000 0.763 217 P CB 0.314 32.016 31.700 0.004 0.000 0.835 218 L N -2.006 119.238 121.223 0.035 0.000 2.592 218 L HA 0.068 4.408 4.340 0.001 0.000 0.227 218 L C 2.099 179.024 176.870 0.092 0.000 1.127 218 L CA 0.449 55.313 54.840 0.040 0.000 0.884 218 L CB -0.482 41.591 42.059 0.023 0.000 1.065 218 L HN 0.121 nan 8.230 nan 0.000 0.457 219 H N -0.623 118.425 119.070 -0.037 0.000 1.955 219 H HA 0.254 4.811 4.556 0.001 0.000 0.196 219 H C 1.009 176.272 175.328 -0.108 0.000 0.891 219 H CA 0.478 56.494 56.048 -0.053 0.000 1.001 219 H CB -0.069 29.681 29.762 -0.019 0.000 1.195 219 H HN 0.030 nan 8.280 nan 0.000 0.384 220 G N -1.098 107.584 108.800 -0.195 0.000 2.634 220 G HA2 0.382 4.343 3.960 0.001 0.000 0.255 220 G HA3 0.382 4.343 3.960 0.001 0.000 0.255 220 G C 0.764 175.591 174.900 -0.123 0.000 1.205 220 G CA 0.175 45.125 45.100 -0.250 0.000 0.884 220 G HN 1.113 nan 8.290 nan 0.000 0.549 221 G N -1.453 107.284 108.800 -0.104 0.000 2.157 221 G HA2 0.051 4.012 3.960 0.001 0.000 0.239 221 G HA3 0.051 4.012 3.960 0.001 0.000 0.239 221 G C 1.204 176.099 174.900 -0.008 0.000 0.982 221 G CA 1.108 46.191 45.100 -0.029 0.000 0.650 221 G HN 1.613 nan 8.290 nan 0.000 0.527 222 A N 0.224 123.020 122.820 -0.040 0.000 1.930 222 A HA 0.574 4.894 4.320 0.001 0.000 0.215 222 A C 2.771 180.385 177.584 0.050 0.000 1.176 222 A CA 2.262 54.298 52.037 -0.001 0.000 0.632 222 A CB -0.741 18.247 19.000 -0.019 0.000 0.819 222 A HN 1.713 nan 8.150 nan 0.000 0.445 223 A N 0.041 122.911 122.820 0.083 0.000 1.933 223 A HA -0.147 4.173 4.320 0.001 0.000 0.218 223 A C 1.872 179.628 177.584 0.288 0.000 1.175 223 A CA 1.958 54.094 52.037 0.165 0.000 0.628 223 A CB -0.460 18.682 19.000 0.237 0.000 0.814 223 A HN 0.516 nan 8.150 nan 0.000 0.444 224 E N -0.079 120.284 120.200 0.271 0.000 2.047 224 E HA -0.138 4.213 4.350 0.001 0.000 0.191 224 E C 2.089 178.748 176.600 0.100 0.000 0.987 224 E CA 1.325 57.843 56.400 0.196 0.000 0.799 224 E CB -0.107 29.621 29.700 0.046 0.000 0.752 224 E HN 0.512 nan 8.360 nan 0.000 0.449 225 E N 0.227 120.453 120.200 0.042 0.000 2.106 225 E HA -0.100 4.251 4.350 0.001 0.000 0.192 225 E C 2.029 178.576 176.600 -0.088 0.000 0.984 225 E CA 1.051 57.442 56.400 -0.014 0.000 0.806 225 E CB -0.362 29.337 29.700 -0.002 0.000 0.750 225 E HN 0.262 nan 8.360 nan 0.000 0.458 226 A N 0.919 123.688 122.820 -0.084 0.000 1.877 226 A HA -0.181 4.139 4.320 0.001 0.000 0.216 226 A C 2.118 179.320 177.584 -0.637 0.000 1.186 226 A CA 1.349 53.230 52.037 -0.260 0.000 0.620 226 A CB -0.905 18.015 19.000 -0.133 0.000 0.822 226 A HN 0.276 nan 8.150 nan 0.000 0.443 227 F N 0.772 120.428 119.950 -0.491 0.000 2.161 227 F HA -0.135 4.392 4.527 0.001 0.000 0.300 227 F C 2.061 177.518 175.800 -0.573 0.000 1.089 227 F CA 2.020 59.711 58.000 -0.515 0.000 1.282 227 F CB -0.141 38.862 39.000 0.006 0.000 1.010 227 F HN 0.138 nan 8.300 nan 0.000 0.485 228 K N -0.191 119.984 120.400 -0.374 0.000 2.283 228 K HA -0.177 4.143 4.320 0.001 0.000 0.202 228 K C 2.017 178.349 176.600 -0.445 0.000 1.048 228 K CA 1.238 57.309 56.287 -0.360 0.000 0.948 228 K CB -0.188 32.226 32.500 -0.143 0.000 0.742 228 K HN 0.456 nan 8.250 nan 0.000 0.458 229 Q N 0.006 119.463 119.800 -0.571 0.000 2.045 229 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 229 Q C 1.894 177.462 176.000 -0.720 0.000 0.991 229 Q CA 1.940 57.373 55.803 -0.616 0.000 0.851 229 Q CB -0.265 28.063 28.738 -0.683 0.000 0.911 229 Q HN 0.376 nan 8.270 nan 0.000 0.418 230 F N -0.240 119.331 119.950 -0.631 0.000 2.134 230 F HA -0.205 4.322 4.527 0.001 0.000 0.299 230 F C 2.354 177.869 175.800 -0.475 0.000 1.097 230 F CA 0.258 57.910 58.000 -0.580 0.000 1.264 230 F CB -0.364 38.274 39.000 -0.603 0.000 1.001 230 F HN -0.090 nan 8.300 nan 0.000 0.479 231 V N 0.410 120.000 119.914 -0.539 0.000 2.332 231 V HA -0.322 3.799 4.120 0.001 0.000 0.248 231 V C 2.296 178.302 176.094 -0.147 0.000 1.055 231 V CA 2.298 64.394 62.300 -0.340 0.000 1.038 231 V CB -0.645 30.914 31.823 -0.439 0.000 0.651 231 V HN 0.376 nan 8.190 nan 0.000 0.450 232 E N -0.038 120.041 120.200 -0.203 0.000 2.072 232 E HA -0.194 4.156 4.350 0.001 0.000 0.191 232 E C 2.172 178.698 176.600 -0.123 0.000 0.985 232 E CA 1.334 57.673 56.400 -0.102 0.000 0.801 232 E CB -0.161 29.525 29.700 -0.023 0.000 0.750 232 E HN 0.617 nan 8.360 nan 0.000 0.452 233 I N -0.169 120.204 120.570 -0.329 0.000 2.208 233 I HA -0.218 3.952 4.170 0.001 0.000 0.245 233 I C 2.121 178.190 176.117 -0.081 0.000 1.097 233 I CA 1.383 62.511 61.300 -0.287 0.000 1.363 233 I CB -0.335 37.417 38.000 -0.412 0.000 1.051 233 I HN 0.521 nan 8.210 nan 0.000 0.413 234 G N -0.437 108.339 108.800 -0.041 0.000 2.579 234 G HA2 -0.304 3.657 3.960 0.001 0.000 0.222 234 G HA3 -0.304 3.657 3.960 0.001 0.000 0.222 234 G C 0.579 175.456 174.900 -0.037 0.000 1.201 234 G CA 0.246 45.344 45.100 -0.002 0.000 0.710 234 G HN 0.483 nan 8.290 nan 0.000 0.516 235 S N -1.849 113.826 115.700 -0.040 0.000 2.570 235 S HA 0.547 5.018 4.470 0.001 0.000 0.270 235 S C 1.223 175.798 174.600 -0.042 0.000 1.149 235 S CA 0.335 58.502 58.200 -0.055 0.000 0.837 235 S CB 1.756 64.935 63.200 -0.035 0.000 1.124 235 S HN 1.029 nan 8.310 nan 0.000 0.465 236 V N 2.824 122.709 119.914 -0.048 0.000 2.490 236 V HA -0.096 4.025 4.120 0.001 0.000 0.250 236 V C 2.004 178.091 176.094 -0.011 0.000 1.061 236 V CA 2.030 64.308 62.300 -0.037 0.000 1.064 236 V CB -0.962 30.837 31.823 -0.039 0.000 0.670 236 V HN 0.806 nan 8.190 nan 0.000 0.461 237 E N 0.985 121.182 120.200 -0.005 0.000 2.265 237 E HA -0.129 4.222 4.350 0.001 0.000 0.196 237 E C 1.767 178.386 176.600 0.030 0.000 0.996 237 E CA 0.971 57.377 56.400 0.010 0.000 0.832 237 E CB -0.360 29.344 29.700 0.008 0.000 0.756 237 E HN 0.631 nan 8.360 nan 0.000 0.491 238 N N -0.235 118.486 118.700 0.036 0.000 2.336 238 N HA 0.108 4.848 4.740 0.001 0.000 0.189 238 N C 1.176 176.761 175.510 0.124 0.000 1.113 238 N CA 0.713 53.807 53.050 0.074 0.000 0.858 238 N CB 0.365 38.893 38.487 0.067 0.000 0.970 238 N HN 0.138 nan 8.380 nan 0.000 0.471 239 A N 1.346 124.222 122.820 0.093 0.000 1.898 239 A HA -0.138 4.183 4.320 0.001 0.000 0.216 239 A C 1.720 179.451 177.584 0.245 0.000 1.181 239 A CA 1.486 53.607 52.037 0.140 0.000 0.620 239 A CB -0.302 18.734 19.000 0.060 0.000 0.819 239 A HN 0.045 nan 8.150 nan 0.000 0.442 240 D N -0.504 119.988 120.400 0.153 0.000 2.097 240 D HA -0.136 4.505 4.640 0.001 0.000 0.197 240 D C 1.921 178.343 176.300 0.204 0.000 0.984 240 D CA 1.549 55.637 54.000 0.146 0.000 0.826 240 D CB -0.212 40.626 40.800 0.063 0.000 0.973 240 D HN 0.572 nan 8.370 nan 0.000 0.460 241 K N -0.459 120.046 120.400 0.175 0.000 2.044 241 K HA -0.204 4.116 4.320 0.001 0.000 0.210 241 K C 2.155 178.880 176.600 0.208 0.000 1.049 241 K CA 1.308 57.689 56.287 0.157 0.000 0.927 241 K CB -0.340 32.237 32.500 0.128 0.000 0.713 241 K HN 0.249 nan 8.250 nan 0.000 0.443 242 W N 0.550 121.902 121.300 0.088 0.000 2.355 242 W HA -0.223 4.438 4.660 0.001 0.000 0.309 242 W C 1.831 178.409 176.519 0.098 0.000 1.206 242 W CA 1.669 59.062 57.345 0.079 0.000 1.284 242 W CB -0.508 29.004 29.460 0.087 0.000 1.145 242 W HN 0.137 nan 8.180 nan 0.000 0.502 243 F N 1.703 121.859 119.950 0.344 0.000 2.095 243 F HA -0.246 4.282 4.527 0.001 0.000 0.298 243 F C 2.430 178.184 175.800 -0.077 0.000 1.104 243 F CA 2.527 60.617 58.000 0.149 0.000 1.232 243 F CB -0.733 38.394 39.000 0.212 0.000 0.987 243 F HN -0.037 nan 8.300 nan 0.000 0.475 244 E N 0.460 120.774 120.200 0.190 0.000 2.072 244 E HA -0.238 4.113 4.350 0.001 0.000 0.191 244 E C 2.144 178.678 176.600 -0.110 0.000 0.985 244 E CA 1.767 58.201 56.400 0.055 0.000 0.801 244 E CB -0.433 29.317 29.700 0.082 0.000 0.750 244 E HN 0.626 nan 8.360 nan 0.000 0.452 245 E N -0.456 119.657 120.200 -0.145 0.000 2.028 245 E HA -0.176 4.175 4.350 0.001 0.000 0.190 245 E C 1.694 178.096 176.600 -0.329 0.000 0.984 245 E CA 1.011 57.292 56.400 -0.199 0.000 0.800 245 E CB 0.069 29.669 29.700 -0.167 0.000 0.758 245 E HN 0.005 nan 8.360 nan 0.000 0.448 246 K N 0.123 120.179 120.400 -0.574 0.000 2.098 246 K HA 0.029 4.349 4.320 0.001 0.000 0.203 246 K C 2.189 178.457 176.600 -0.553 0.000 1.051 246 K CA 0.783 56.669 56.287 -0.669 0.000 0.957 246 K CB 0.025 31.797 32.500 -1.214 0.000 0.738 246 K HN 0.299 nan 8.250 nan 0.000 0.447 247 I N 0.294 120.477 120.570 -0.644 0.000 2.729 247 I HA -0.096 4.075 4.170 0.001 0.000 0.256 247 I C 1.979 177.867 176.117 -0.381 0.000 1.115 247 I CA 0.309 61.268 61.300 -0.568 0.000 1.446 247 I CB 0.009 37.430 38.000 -0.965 0.000 1.176 247 I HN -0.082 nan 8.210 nan 0.000 0.446 248 I N 1.190 121.541 120.570 -0.366 0.000 2.206 248 I HA -0.160 4.010 4.170 0.001 0.000 0.239 248 I C 2.358 178.392 176.117 -0.137 0.000 1.078 248 I CA 1.686 62.871 61.300 -0.191 0.000 1.367 248 I CB -1.058 36.884 38.000 -0.097 0.000 1.078 248 I HN 0.191 nan 8.210 nan 0.000 0.413 249 K N 0.539 120.854 120.400 -0.141 0.000 2.044 249 K HA 0.011 4.332 4.320 0.001 0.000 0.204 249 K C 1.960 178.488 176.600 -0.120 0.000 1.049 249 K CA 1.213 57.434 56.287 -0.109 0.000 0.945 249 K CB -0.374 32.068 32.500 -0.096 0.000 0.724 249 K HN 0.351 nan 8.250 nan 0.000 0.440 250 G N 0.987 109.689 108.800 -0.165 0.000 2.920 250 G HA2 -0.132 3.829 3.960 0.001 0.000 0.208 250 G HA3 -0.132 3.829 3.960 0.001 0.000 0.208 250 G C 0.010 174.825 174.900 -0.141 0.000 1.159 250 G CA -0.084 44.923 45.100 -0.156 0.000 0.784 250 G HN 0.230 nan 8.290 nan 0.000 0.535 251 K N -0.127 120.190 120.400 -0.139 0.000 2.971 251 K HA -0.219 4.102 4.320 0.001 0.000 0.265 251 K C 0.762 177.301 176.600 -0.102 0.000 1.052 251 K CA 0.582 56.810 56.287 -0.098 0.000 0.780 251 K CB -1.673 30.789 32.500 -0.063 0.000 1.214 251 K HN 0.395 nan 8.250 nan 0.000 0.478 252 S N 0.630 116.239 115.700 -0.151 0.000 2.593 252 S HA 0.168 4.638 4.470 0.001 0.000 0.269 252 S C 0.356 174.877 174.600 -0.131 0.000 1.334 252 S CA -0.645 57.470 58.200 -0.142 0.000 1.015 252 S CB 0.899 63.987 63.200 -0.186 0.000 0.912 252 S HN 0.242 nan 8.310 nan 0.000 0.541 253 R N 2.143 122.584 120.500 -0.099 0.000 2.438 253 R HA 0.218 4.558 4.340 0.001 0.000 0.287 253 R C -0.706 175.552 176.300 -0.071 0.000 1.077 253 R CA -0.557 55.482 56.100 -0.101 0.000 1.034 253 R CB 0.317 30.573 30.300 -0.073 0.000 0.993 253 R HN 0.619 nan 8.270 nan 0.000 0.459 254 L N 5.574 126.739 121.223 -0.098 0.000 2.407 254 L HA 0.186 4.526 4.340 0.001 0.000 0.282 254 L C -0.325 176.620 176.870 0.124 0.000 1.110 254 L CA 0.100 54.954 54.840 0.022 0.000 0.863 254 L CB 0.304 42.323 42.059 -0.066 0.000 1.207 254 L HN 0.528 nan 8.230 nan 0.000 0.454 255 M N 4.838 124.539 119.600 0.167 0.000 2.219 255 M HA 0.416 4.897 4.480 0.001 0.000 0.353 255 M C 1.184 177.673 176.300 0.315 0.000 1.304 255 M CA 0.979 56.375 55.300 0.160 0.000 1.115 255 M CB 0.689 33.328 32.600 0.066 0.000 1.664 255 M HN 0.771 nan 8.290 nan 0.000 0.459 256 G N 2.249 111.240 108.800 0.318 0.000 2.176 256 G HA2 -0.227 3.733 3.960 0.001 0.000 0.232 256 G HA3 -0.227 3.733 3.960 0.001 0.000 0.232 256 G C -0.212 174.945 174.900 0.428 0.000 0.986 256 G CA -0.604 44.772 45.100 0.460 0.000 0.643 256 G HN 0.524 nan 8.290 nan 0.000 0.522 257 F N 1.000 121.022 119.950 0.120 0.000 2.492 257 F HA 0.666 5.193 4.527 0.001 0.000 0.327 257 F C 0.898 176.695 175.800 -0.006 0.000 1.079 257 F CA 0.305 58.302 58.000 -0.005 0.000 0.967 257 F CB 2.041 40.987 39.000 -0.090 0.000 1.169 257 F HN 1.089 nan 8.300 nan 0.000 0.472 258 G N 2.167 111.033 108.800 0.110 0.000 2.692 258 G HA2 0.155 4.116 3.960 0.001 0.000 0.686 258 G HA3 0.155 4.116 3.960 0.001 0.000 0.686 258 G C -1.730 173.301 174.900 0.219 0.000 1.243 258 G CA -0.841 44.334 45.100 0.125 0.000 0.782 258 G HN 1.049 nan 8.290 nan 0.000 0.625 259 H N 0.567 119.698 119.070 0.101 0.000 3.081 259 H HA 0.276 4.832 4.556 0.001 0.000 0.322 259 H C 1.264 176.646 175.328 0.090 0.000 1.266 259 H CA -0.552 55.571 56.048 0.125 0.000 1.279 259 H CB 1.214 31.111 29.762 0.225 0.000 1.954 259 H HN 0.588 nan 8.280 nan 0.000 0.530 260 R N 1.218 121.613 120.500 -0.174 0.000 2.148 260 R HA -0.071 4.270 4.340 0.001 0.000 0.227 260 R C 1.813 178.152 176.300 0.065 0.000 1.103 260 R CA 1.846 57.915 56.100 -0.052 0.000 0.983 260 R CB 0.342 30.567 30.300 -0.126 0.000 0.874 260 R HN 0.378 nan 8.270 nan 0.000 0.451 261 V N -4.058 115.994 119.914 0.229 0.000 3.090 261 V HA 0.176 4.297 4.120 0.001 0.000 0.237 261 V C 0.509 176.619 176.094 0.027 0.000 1.209 261 V CA -0.238 62.102 62.300 0.068 0.000 1.209 261 V CB -0.298 31.474 31.823 -0.085 0.000 0.971 261 V HN -0.025 nan 8.190 nan 0.000 0.477 262 Y N 1.920 122.375 120.300 0.258 0.000 2.465 262 Y HA 0.389 4.940 4.550 0.001 0.000 0.331 262 Y C 1.119 177.104 175.900 0.140 0.000 1.102 262 Y CA 0.145 58.287 58.100 0.070 0.000 1.358 262 Y CB 0.990 39.370 38.460 -0.134 0.000 1.213 262 Y HN 0.129 nan 8.280 nan 0.000 0.525 263 K N 1.099 121.678 120.400 0.298 0.000 2.414 263 K HA 0.149 4.470 4.320 0.001 0.000 0.204 263 K C 0.190 176.944 176.600 0.256 0.000 1.026 263 K CA -0.017 56.474 56.287 0.341 0.000 1.108 263 K CB 1.029 33.739 32.500 0.351 0.000 0.855 263 K HN 0.570 nan 8.250 nan 0.000 0.517 264 T N -1.874 112.704 114.554 0.040 0.000 2.618 264 T HA 0.320 4.670 4.350 0.001 0.000 0.286 264 T C -1.197 173.238 174.700 -0.442 0.000 1.027 264 T CA -0.724 61.107 62.100 -0.448 0.000 1.063 264 T CB 0.182 68.906 68.868 -0.240 0.000 1.440 264 T HN -0.066 nan 8.240 nan 0.000 0.505 265 Y N 2.412 122.357 120.300 -0.592 0.000 2.717 265 Y HA 0.158 4.708 4.550 0.001 0.000 0.330 265 Y C 1.183 176.821 175.900 -0.437 0.000 1.217 265 Y CA 0.267 58.149 58.100 -0.364 0.000 1.506 265 Y CB 0.177 38.464 38.460 -0.289 0.000 1.268 265 Y HN 0.482 nan 8.280 nan 0.000 0.561 266 D N 6.611 126.780 120.400 -0.386 0.000 2.520 266 D HA -0.057 4.583 4.640 0.001 0.000 0.243 266 D C -1.407 174.623 176.300 -0.450 0.000 1.160 266 D CA -1.311 52.230 54.000 -0.766 0.000 0.877 266 D CB 1.129 41.654 40.800 -0.459 0.000 1.150 266 D HN 0.317 nan 8.370 nan 0.000 0.494 267 P HA -0.131 nan 4.420 nan 0.000 0.220 267 P C 1.153 178.342 177.300 -0.185 0.000 1.148 267 P CA 0.858 63.805 63.100 -0.254 0.000 0.803 267 P CB 0.366 31.947 31.700 -0.198 0.000 0.782 268 R N -0.056 120.334 120.500 -0.183 0.000 2.115 268 R HA 0.013 4.353 4.340 0.001 0.000 0.230 268 R C 2.500 178.812 176.300 0.020 0.000 1.111 268 R CA 1.349 57.379 56.100 -0.117 0.000 0.976 268 R CB -0.792 29.478 30.300 -0.050 0.000 0.870 268 R HN 0.152 nan 8.270 nan 0.000 0.445 269 A N 1.337 124.203 122.820 0.075 0.000 1.930 269 A HA -0.157 4.163 4.320 0.001 0.000 0.217 269 A C 1.824 179.523 177.584 0.192 0.000 1.175 269 A CA 1.206 53.391 52.037 0.245 0.000 0.627 269 A CB -0.169 18.957 19.000 0.211 0.000 0.815 269 A HN 0.175 nan 8.150 nan 0.000 0.443 270 K N -0.354 120.069 120.400 0.038 0.000 2.063 270 K HA -0.085 4.236 4.320 0.001 0.000 0.208 270 K C 1.726 178.279 176.600 -0.079 0.000 1.048 270 K CA 1.681 57.939 56.287 -0.048 0.000 0.928 270 K CB -0.342 32.086 32.500 -0.119 0.000 0.713 270 K HN 0.549 nan 8.250 nan 0.000 0.442 271 I N -0.241 120.260 120.570 -0.114 0.000 2.233 271 I HA -0.205 3.966 4.170 0.001 0.000 0.243 271 I C 1.934 177.954 176.117 -0.162 0.000 1.093 271 I CA 1.119 62.307 61.300 -0.188 0.000 1.380 271 I CB -0.246 37.581 38.000 -0.289 0.000 1.067 271 I HN 0.052 nan 8.210 nan 0.000 0.413 272 F N 1.374 121.279 119.950 -0.075 0.000 2.120 272 F HA -0.302 4.225 4.527 0.001 0.000 0.300 272 F C 2.670 178.434 175.800 -0.060 0.000 1.095 272 F CA 1.591 59.563 58.000 -0.047 0.000 1.249 272 F CB -0.245 38.750 39.000 -0.009 0.000 0.995 272 F HN -0.031 nan 8.300 nan 0.000 0.480 273 K N 0.333 120.748 120.400 0.026 0.000 2.026 273 K HA -0.210 4.111 4.320 0.001 0.000 0.208 273 K C 2.182 178.679 176.600 -0.172 0.000 1.048 273 K CA 2.042 58.109 56.287 -0.366 0.000 0.929 273 K CB -0.414 31.746 32.500 -0.567 0.000 0.713 273 K HN 0.346 nan 8.250 nan 0.000 0.439 274 T N -0.105 114.370 114.554 -0.132 0.000 2.788 274 T HA -0.146 4.205 4.350 0.001 0.000 0.268 274 T C 2.052 176.663 174.700 -0.148 0.000 1.044 274 T CA 1.295 63.312 62.100 -0.138 0.000 1.139 274 T CB -0.471 68.316 68.868 -0.135 0.000 0.867 274 T HN 0.184 nan 8.240 nan 0.000 0.454 275 L N 1.251 122.417 121.223 -0.094 0.000 1.989 275 L HA -0.051 4.290 4.340 0.001 0.000 0.211 275 L C 3.426 180.306 176.870 0.017 0.000 1.071 275 L CA 1.514 56.321 54.840 -0.056 0.000 0.749 275 L CB -1.032 41.076 42.059 0.081 0.000 0.890 275 L HN 0.401 nan 8.230 nan 0.000 0.431 276 A N 0.171 123.042 122.820 0.086 0.000 1.892 276 A HA -0.310 4.010 4.320 0.001 0.000 0.218 276 A C 2.381 179.781 177.584 -0.306 0.000 1.188 276 A CA 2.313 54.403 52.037 0.088 0.000 0.631 276 A CB -0.629 18.496 19.000 0.210 0.000 0.822 276 A HN 0.364 nan 8.150 nan 0.000 0.447 277 K N -0.399 119.645 120.400 -0.594 0.000 2.074 277 K HA -0.202 4.118 4.320 0.001 0.000 0.209 277 K C 2.353 178.692 176.600 -0.436 0.000 1.048 277 K CA 1.852 57.630 56.287 -0.848 0.000 0.926 277 K CB -0.229 32.017 32.500 -0.423 0.000 0.713 277 K HN 0.491 nan 8.250 nan 0.000 0.444 278 S N -0.540 114.979 115.700 -0.303 0.000 2.371 278 S HA -0.074 4.396 4.470 0.001 0.000 0.224 278 S C 1.776 176.242 174.600 -0.223 0.000 1.029 278 S CA 0.777 58.811 58.200 -0.277 0.000 0.978 278 S CB -0.376 62.609 63.200 -0.357 0.000 0.833 278 S HN 0.407 nan 8.310 nan 0.000 0.466 279 F N 1.843 121.719 119.950 -0.124 0.000 2.171 279 F HA 0.025 4.552 4.527 0.001 0.000 0.300 279 F C 2.714 178.470 175.800 -0.073 0.000 1.090 279 F CA 0.733 58.691 58.000 -0.069 0.000 1.293 279 F CB -0.419 38.568 39.000 -0.022 0.000 1.013 279 F HN 0.324 nan 8.300 nan 0.000 0.486 280 A N 0.628 123.471 122.820 0.038 0.000 1.978 280 A HA -0.238 4.083 4.320 0.001 0.000 0.220 280 A C 1.947 179.534 177.584 0.004 0.000 1.170 280 A CA 1.873 53.908 52.037 -0.003 0.000 0.636 280 A CB -0.848 18.041 19.000 -0.186 0.000 0.810 280 A HN 0.600 nan 8.150 nan 0.000 0.448 281 E N -1.087 119.091 120.200 -0.036 0.000 2.481 281 E HA -0.014 4.337 4.350 0.001 0.000 0.195 281 E C 1.048 177.648 176.600 -0.000 0.000 1.047 281 E CA 0.566 56.954 56.400 -0.021 0.000 0.867 281 E CB 0.038 29.710 29.700 -0.047 0.000 0.858 281 E HN 0.399 nan 8.360 nan 0.000 0.513 282 K N 0.289 120.702 120.400 0.022 0.000 2.373 282 K HA 0.161 4.481 4.320 0.001 0.000 0.200 282 K C 0.101 176.732 176.600 0.051 0.000 1.054 282 K CA -0.048 56.259 56.287 0.033 0.000 1.065 282 K CB 0.675 33.198 32.500 0.037 0.000 0.886 282 K HN 0.031 nan 8.250 nan 0.000 0.546 283 N N 1.257 119.999 118.700 0.070 0.000 2.371 283 N HA 0.062 4.802 4.740 0.001 0.000 0.291 283 N C 0.160 175.713 175.510 0.073 0.000 1.053 283 N CA 0.068 53.159 53.050 0.068 0.000 0.870 283 N CB 1.889 40.422 38.487 0.078 0.000 1.503 283 N HN -0.202 nan 8.380 nan 0.000 0.485 284 E N 2.098 122.329 120.200 0.052 0.000 2.107 284 E HA -0.048 4.302 4.350 0.001 0.000 0.191 284 E C 0.739 177.365 176.600 0.043 0.000 0.982 284 E CA 0.935 57.359 56.400 0.040 0.000 0.809 284 E CB 0.163 29.876 29.700 0.020 0.000 0.756 284 E HN 0.570 nan 8.360 nan 0.000 0.459 285 N N 0.678 119.427 118.700 0.081 0.000 2.120 285 N HA -0.111 4.629 4.740 0.001 0.000 0.188 285 N C 2.024 177.674 175.510 0.234 0.000 1.024 285 N CA 0.775 53.902 53.050 0.129 0.000 0.852 285 N CB -0.364 38.282 38.487 0.265 0.000 1.003 285 N HN -0.006 nan 8.380 nan 0.000 0.424 286 V N 1.344 121.451 119.914 0.321 0.000 2.358 286 V HA -0.189 3.932 4.120 0.001 0.000 0.246 286 V C 2.396 178.652 176.094 0.270 0.000 1.047 286 V CA 1.427 63.964 62.300 0.395 0.000 1.035 286 V CB -0.448 31.552 31.823 0.295 0.000 0.658 286 V HN 0.328 nan 8.190 nan 0.000 0.452 287 K N 0.552 121.052 120.400 0.168 0.000 2.103 287 K HA -0.266 4.055 4.320 0.001 0.000 0.207 287 K C 2.249 178.912 176.600 0.105 0.000 1.048 287 K CA 1.920 58.301 56.287 0.157 0.000 0.930 287 K CB -0.176 32.380 32.500 0.094 0.000 0.716 287 K HN 0.404 nan 8.250 nan 0.000 0.444 288 K N -0.273 120.109 120.400 -0.030 0.000 2.020 288 K HA -0.220 4.101 4.320 0.001 0.000 0.212 288 K C 1.907 178.391 176.600 -0.194 0.000 1.050 288 K CA 2.064 58.237 56.287 -0.190 0.000 0.929 288 K CB -0.269 31.984 32.500 -0.413 0.000 0.714 288 K HN 0.289 nan 8.250 nan 0.000 0.443 289 Y N -1.410 118.898 120.300 0.014 0.000 2.286 289 Y HA -0.184 4.366 4.550 0.001 0.000 0.293 289 Y C 2.255 178.080 175.900 -0.125 0.000 1.124 289 Y CA 0.782 58.825 58.100 -0.094 0.000 1.178 289 Y CB -0.178 38.245 38.460 -0.062 0.000 1.010 289 Y HN 0.185 nan 8.280 nan 0.000 0.536 290 Y N 1.570 121.919 120.300 0.081 0.000 2.128 290 Y HA -0.293 4.258 4.550 0.001 0.000 0.284 290 Y C 2.067 177.973 175.900 0.010 0.000 1.154 290 Y CA 1.858 60.002 58.100 0.073 0.000 1.149 290 Y CB -0.386 38.141 38.460 0.112 0.000 0.976 290 Y HN 0.149 nan 8.280 nan 0.000 0.505 291 E N -0.162 120.017 120.200 -0.035 0.000 2.106 291 E HA -0.173 4.178 4.350 0.001 0.000 0.192 291 E C 2.304 178.804 176.600 -0.166 0.000 0.984 291 E CA 1.334 57.661 56.400 -0.122 0.000 0.806 291 E CB -0.226 29.464 29.700 -0.017 0.000 0.750 291 E HN 0.524 nan 8.360 nan 0.000 0.458 292 I N 1.338 121.806 120.570 -0.170 0.000 2.127 292 I HA -0.325 3.845 4.170 0.001 0.000 0.241 292 I C 2.604 178.520 176.117 -0.336 0.000 1.075 292 I CA 1.232 62.410 61.300 -0.204 0.000 1.334 292 I CB -0.364 37.532 38.000 -0.174 0.000 1.040 292 I HN 0.087 nan 8.210 nan 0.000 0.405 293 A N 0.187 122.609 122.820 -0.664 0.000 1.908 293 A HA -0.252 4.068 4.320 0.001 0.000 0.218 293 A C 2.205 179.728 177.584 -0.101 0.000 1.181 293 A CA 1.836 53.373 52.037 -0.833 0.000 0.627 293 A CB -0.660 17.646 19.000 -1.156 0.000 0.818 293 A HN 0.477 nan 8.150 nan 0.000 0.445 294 E N -1.047 119.062 120.200 -0.152 0.000 2.058 294 E HA -0.260 4.091 4.350 0.001 0.000 0.194 294 E C 2.330 178.939 176.600 0.016 0.000 0.997 294 E CA 1.488 57.855 56.400 -0.055 0.000 0.801 294 E CB -0.146 29.405 29.700 -0.248 0.000 0.746 294 E HN 0.481 nan 8.360 nan 0.000 0.450 295 R N 1.002 121.482 120.500 -0.033 0.000 2.075 295 R HA -0.088 4.252 4.340 0.001 0.000 0.232 295 R C 2.067 178.371 176.300 0.008 0.000 1.126 295 R CA 1.043 57.131 56.100 -0.021 0.000 0.963 295 R CB -0.383 29.897 30.300 -0.034 0.000 0.858 295 R HN 0.119 nan 8.270 nan 0.000 0.435 296 I N 1.226 121.851 120.570 0.093 0.000 2.286 296 I HA -0.190 3.980 4.170 0.001 0.000 0.248 296 I C 2.254 178.506 176.117 0.224 0.000 1.115 296 I CA 1.443 62.877 61.300 0.223 0.000 1.392 296 I CB -1.171 37.096 38.000 0.444 0.000 1.065 296 I HN 0.453 nan 8.210 nan 0.000 0.418 297 E N 1.198 121.578 120.200 0.301 0.000 2.051 297 E HA -0.301 4.049 4.350 0.001 0.000 0.192 297 E C 2.160 178.882 176.600 0.203 0.000 0.991 297 E CA 1.539 58.099 56.400 0.266 0.000 0.799 297 E CB 0.113 29.967 29.700 0.257 0.000 0.748 297 E HN 0.144 nan 8.360 nan 0.000 0.449 298 K N 0.842 121.299 120.400 0.094 0.000 2.009 298 K HA -0.126 4.195 4.320 0.001 0.000 0.210 298 K C 2.191 178.730 176.600 -0.100 0.000 1.049 298 K CA 1.443 57.744 56.287 0.024 0.000 0.929 298 K CB -0.555 31.939 32.500 -0.009 0.000 0.714 298 K HN 0.187 nan 8.250 nan 0.000 0.440 299 L N -0.491 120.566 121.223 -0.277 0.000 2.042 299 L HA -0.114 4.226 4.340 0.001 0.000 0.210 299 L C 2.462 179.005 176.870 -0.546 0.000 1.076 299 L CA 1.542 55.996 54.840 -0.643 0.000 0.749 299 L CB -1.069 40.189 42.059 -1.335 0.000 0.893 299 L HN 0.445 nan 8.230 nan 0.000 0.432 300 G N -0.140 108.478 108.800 -0.303 0.000 2.446 300 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 300 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 300 G C 1.594 176.524 174.900 0.049 0.000 1.168 300 G CA 1.069 46.051 45.100 -0.196 0.000 0.771 300 G HN 0.186 nan 8.290 nan 0.000 0.551 301 V N 1.468 121.484 119.914 0.170 0.000 2.261 301 V HA -0.165 3.956 4.120 0.001 0.000 0.246 301 V C 2.607 178.684 176.094 -0.028 0.000 1.047 301 V CA 2.200 64.558 62.300 0.097 0.000 1.015 301 V CB -0.533 31.379 31.823 0.148 0.000 0.642 301 V HN 0.278 nan 8.190 nan 0.000 0.446 302 D N -0.065 120.301 120.400 -0.058 0.000 2.172 302 D HA -0.165 4.475 4.640 0.001 0.000 0.196 302 D C 2.221 178.433 176.300 -0.147 0.000 0.999 302 D CA 2.043 55.987 54.000 -0.094 0.000 0.856 302 D CB -0.336 40.391 40.800 -0.122 0.000 0.934 302 D HN 0.433 nan 8.370 nan 0.000 0.453 303 T N -0.991 113.421 114.554 -0.237 0.000 2.894 303 T HA 0.037 4.388 4.350 0.001 0.000 0.258 303 T C 1.496 175.907 174.700 -0.482 0.000 1.043 303 T CA 0.591 62.419 62.100 -0.453 0.000 1.141 303 T CB -0.047 68.373 68.868 -0.746 0.000 0.873 303 T HN 0.151 nan 8.240 nan 0.000 0.449 304 F N 0.049 119.973 119.950 -0.045 0.000 2.746 304 F HA 0.354 4.881 4.527 0.001 0.000 0.313 304 F C 2.380 178.072 175.800 -0.180 0.000 1.095 304 F CA -0.491 57.472 58.000 -0.063 0.000 1.224 304 F CB -0.040 38.951 39.000 -0.015 0.000 1.060 304 F HN 0.156 nan 8.300 nan 0.000 0.584 305 G N 0.565 109.273 108.800 -0.152 0.000 2.469 305 G HA2 -0.353 3.607 3.960 0.001 0.000 0.219 305 G HA3 -0.353 3.607 3.960 0.001 0.000 0.219 305 G C 1.824 176.611 174.900 -0.189 0.000 1.150 305 G CA 1.468 46.281 45.100 -0.478 0.000 0.763 305 G HN 0.417 nan 8.290 nan 0.000 0.561 306 S N -0.162 115.515 115.700 -0.038 0.000 2.474 306 S HA 0.062 4.533 4.470 0.001 0.000 0.235 306 S C 1.738 176.430 174.600 0.153 0.000 0.997 306 S CA 1.174 59.402 58.200 0.047 0.000 0.949 306 S CB -0.009 63.217 63.200 0.043 0.000 0.766 306 S HN 0.187 nan 8.310 nan 0.000 0.517 307 K N 0.570 121.065 120.400 0.158 0.000 2.500 307 K HA 0.292 4.613 4.320 0.001 0.000 0.206 307 K C -0.508 176.281 176.600 0.315 0.000 1.034 307 K CA -0.176 56.251 56.287 0.233 0.000 1.179 307 K CB -0.666 31.951 32.500 0.196 0.000 0.884 307 K HN 0.461 nan 8.250 nan 0.000 0.493 308 H N -1.036 118.105 119.070 0.118 0.000 2.791 308 H HA -0.189 4.367 4.556 0.001 0.000 0.302 308 H C -0.784 174.663 175.328 0.198 0.000 1.198 308 H CA 0.581 56.773 56.048 0.241 0.000 1.145 308 H CB -1.900 27.989 29.762 0.211 0.000 1.385 308 H HN 0.220 nan 8.280 nan 0.000 0.409 309 I N 0.698 121.299 120.570 0.052 0.000 2.362 309 I HA 0.369 4.540 4.170 0.001 0.000 0.289 309 I C -0.147 175.843 176.117 -0.211 0.000 0.994 309 I CA -0.503 60.824 61.300 0.045 0.000 1.158 309 I CB 0.935 38.974 38.000 0.065 0.000 1.315 309 I HN 0.060 nan 8.210 nan 0.000 0.451 310 Y N 5.748 125.953 120.300 -0.158 0.000 2.669 310 Y HA 0.449 4.999 4.550 0.001 0.000 0.335 310 Y C -2.408 172.826 175.900 -1.110 0.000 1.116 310 Y CA -2.570 55.147 58.100 -0.640 0.000 1.081 310 Y CB 1.425 39.448 38.460 -0.729 0.000 1.297 310 Y HN 0.352 nan 8.280 nan 0.000 0.484 311 P HA 0.008 nan 4.420 nan 0.000 0.262 311 P C -1.117 175.956 177.300 -0.378 0.000 1.182 311 P CA 0.245 62.688 63.100 -1.096 0.000 0.761 311 P CB 0.269 31.549 31.700 -0.700 0.000 0.795 312 N N 0.599 119.209 118.700 -0.150 0.000 2.725 312 N HA 0.223 4.964 4.740 0.001 0.000 0.312 312 N C 0.977 176.564 175.510 0.129 0.000 1.295 312 N CA -0.562 52.508 53.050 0.034 0.000 0.914 312 N CB -0.697 37.903 38.487 0.188 0.000 1.177 312 N HN 0.170 nan 8.380 nan 0.000 0.601 313 T N -1.883 112.765 114.554 0.158 0.000 2.962 313 T HA -0.031 4.319 4.350 0.001 0.000 0.270 313 T C 0.092 174.868 174.700 0.127 0.000 1.088 313 T CA 1.075 63.286 62.100 0.184 0.000 1.127 313 T CB -0.632 68.360 68.868 0.206 0.000 0.883 313 T HN 0.445 nan 8.240 nan 0.000 0.493 314 D N -0.195 120.310 120.400 0.175 0.000 2.349 314 D HA 0.076 4.716 4.640 0.001 0.000 0.215 314 D C 1.351 177.701 176.300 0.085 0.000 1.016 314 D CA 0.087 54.156 54.000 0.115 0.000 0.870 314 D CB -0.170 40.721 40.800 0.150 0.000 0.917 314 D HN 0.433 nan 8.370 nan 0.000 0.524 315 F N 0.205 120.158 119.950 0.005 0.000 2.146 315 F HA -0.159 4.369 4.527 0.001 0.000 0.298 315 F C 1.414 177.173 175.800 -0.067 0.000 1.096 315 F CA 1.360 59.355 58.000 -0.009 0.000 1.275 315 F CB 0.031 38.997 39.000 -0.058 0.000 1.008 315 F HN -0.100 nan 8.300 nan 0.000 0.480 316 Y N -1.058 119.339 120.300 0.161 0.000 2.445 316 Y HA 0.058 4.609 4.550 0.001 0.000 0.247 316 Y C 2.454 178.183 175.900 -0.285 0.000 1.129 316 Y CA 0.313 58.454 58.100 0.067 0.000 1.251 316 Y CB -0.054 38.556 38.460 0.251 0.000 1.176 316 Y HN 0.054 nan 8.280 nan 0.000 0.522 317 S N -0.823 114.516 115.700 -0.602 0.000 2.368 317 S HA -0.131 4.340 4.470 0.001 0.000 0.224 317 S C 2.271 176.047 174.600 -1.374 0.000 1.029 317 S CA 1.210 58.514 58.200 -1.494 0.000 0.988 317 S CB -1.009 61.203 63.200 -1.646 0.000 0.838 317 S HN 0.419 nan 8.310 nan 0.000 0.462 318 G N 1.719 109.981 108.800 -0.898 0.000 2.422 318 G HA2 -0.006 3.955 3.960 0.001 0.000 0.218 318 G HA3 -0.006 3.955 3.960 0.001 0.000 0.218 318 G C 1.401 175.815 174.900 -0.810 0.000 1.140 318 G CA 0.787 45.201 45.100 -1.143 0.000 0.775 318 G HN 0.559 nan 8.290 nan 0.000 0.545 319 I N 0.460 120.912 120.570 -0.196 0.000 2.286 319 I HA -0.153 4.018 4.170 0.001 0.000 0.248 319 I C 2.704 178.853 176.117 0.052 0.000 1.115 319 I CA 0.392 61.779 61.300 0.144 0.000 1.392 319 I CB -0.142 38.090 38.000 0.387 0.000 1.065 319 I HN 0.030 nan 8.210 nan 0.000 0.418 320 V N 0.816 120.665 119.914 -0.107 0.000 2.295 320 V HA -0.293 3.827 4.120 0.001 0.000 0.246 320 V C 2.234 178.305 176.094 -0.038 0.000 1.049 320 V CA 2.043 64.323 62.300 -0.033 0.000 1.024 320 V CB -0.757 31.088 31.823 0.038 0.000 0.648 320 V HN 0.313 nan 8.190 nan 0.000 0.447 321 F N -1.158 118.649 119.950 -0.239 0.000 2.134 321 F HA -0.247 4.281 4.527 0.001 0.000 0.299 321 F C 2.472 178.258 175.800 -0.022 0.000 1.097 321 F CA 1.883 59.754 58.000 -0.214 0.000 1.264 321 F CB -0.523 38.055 39.000 -0.703 0.000 1.001 321 F HN 0.187 nan 8.300 nan 0.000 0.479 322 Y N 1.364 121.612 120.300 -0.088 0.000 2.128 322 Y HA -0.290 4.260 4.550 0.001 0.000 0.284 322 Y C 2.390 178.250 175.900 -0.067 0.000 1.154 322 Y CA 1.209 59.302 58.100 -0.011 0.000 1.149 322 Y CB -0.741 37.655 38.460 -0.107 0.000 0.976 322 Y HN -0.019 nan 8.280 nan 0.000 0.505 323 A N 0.143 122.854 122.820 -0.181 0.000 1.972 323 A HA -0.148 4.173 4.320 0.001 0.000 0.219 323 A C 2.166 179.336 177.584 -0.690 0.000 1.169 323 A CA 1.714 53.421 52.037 -0.551 0.000 0.635 323 A CB -1.143 17.308 19.000 -0.916 0.000 0.810 323 A HN 0.563 nan 8.150 nan 0.000 0.446 324 L N -1.441 119.525 121.223 -0.428 0.000 2.622 324 L HA 0.102 4.443 4.340 0.001 0.000 0.233 324 L C 1.757 178.360 176.870 -0.444 0.000 1.156 324 L CA 0.651 55.345 54.840 -0.243 0.000 0.866 324 L CB -0.145 42.050 42.059 0.226 0.000 0.980 324 L HN 0.623 nan 8.230 nan 0.000 0.448 325 G N -1.055 107.458 108.800 -0.478 0.000 2.179 325 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 325 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 325 G C 0.133 174.781 174.900 -0.419 0.000 0.990 325 G CA -0.640 44.046 45.100 -0.691 0.000 0.646 325 G HN 0.139 nan 8.290 nan 0.000 0.517 326 F N 3.344 123.273 119.950 -0.035 0.000 2.456 326 F HA 0.458 4.986 4.527 0.001 0.000 0.358 326 F C -0.790 175.043 175.800 0.054 0.000 1.095 326 F CA -1.667 56.365 58.000 0.054 0.000 1.216 326 F CB 0.976 40.054 39.000 0.130 0.000 1.125 326 F HN -0.084 nan 8.300 nan 0.000 0.549 327 P HA 0.106 nan 4.420 nan 0.000 0.272 327 P C 0.939 177.978 177.300 -0.435 0.000 1.230 327 P CA -0.083 62.904 63.100 -0.190 0.000 0.788 327 P CB 1.125 32.543 31.700 -0.471 0.000 0.949 328 I N 0.712 120.934 120.570 -0.580 0.000 2.264 328 I HA -0.289 3.881 4.170 0.001 0.000 0.248 328 I C 2.194 177.852 176.117 -0.765 0.000 1.111 328 I CA 1.677 62.265 61.300 -1.188 0.000 1.382 328 I CB -0.795 36.875 38.000 -0.550 0.000 1.060 328 I HN 0.425 nan 8.210 nan 0.000 0.418 329 Y N -0.854 119.300 120.300 -0.243 0.000 2.680 329 Y HA 0.000 4.551 4.550 0.001 0.000 0.303 329 Y C 1.981 177.876 175.900 -0.008 0.000 1.166 329 Y CA 0.469 58.512 58.100 -0.096 0.000 1.344 329 Y CB -0.686 37.762 38.460 -0.020 0.000 1.002 329 Y HN 0.096 nan 8.280 nan 0.000 0.537 330 M N -1.177 118.360 119.600 -0.105 0.000 2.441 330 M HA 0.092 4.572 4.480 0.001 0.000 0.244 330 M C 0.901 177.274 176.300 0.121 0.000 1.122 330 M CA 0.029 55.380 55.300 0.085 0.000 1.041 330 M CB -0.781 31.879 32.600 0.100 0.000 1.438 330 M HN 0.281 nan 8.290 nan 0.000 0.484 331 F N 1.416 121.330 119.950 -0.060 0.000 2.095 331 F HA -0.144 4.384 4.527 0.001 0.000 0.298 331 F C 2.533 178.301 175.800 -0.054 0.000 1.104 331 F CA 1.340 59.319 58.000 -0.035 0.000 1.232 331 F CB -1.753 37.329 39.000 0.136 0.000 0.987 331 F HN 0.150 nan 8.300 nan 0.000 0.475 332 T N -0.755 113.911 114.554 0.186 0.000 2.867 332 T HA -0.120 4.231 4.350 0.001 0.000 0.268 332 T C 2.257 177.009 174.700 0.087 0.000 1.057 332 T CA 1.406 63.558 62.100 0.087 0.000 1.136 332 T CB -0.291 68.592 68.868 0.024 0.000 0.874 332 T HN 0.143 nan 8.240 nan 0.000 0.466 333 S N 1.366 117.099 115.700 0.055 0.000 2.382 333 S HA 0.056 4.526 4.470 0.001 0.000 0.228 333 S C 1.950 176.495 174.600 -0.092 0.000 1.027 333 S CA 0.785 59.004 58.200 0.032 0.000 0.991 333 S CB -0.349 62.893 63.200 0.070 0.000 0.823 333 S HN 0.399 nan 8.310 nan 0.000 0.469 334 L N -0.053 121.020 121.223 -0.251 0.000 2.156 334 L HA -0.033 4.308 4.340 0.001 0.000 0.208 334 L C 2.169 178.866 176.870 -0.288 0.000 1.095 334 L CA 1.015 55.568 54.840 -0.478 0.000 0.770 334 L CB -0.462 40.933 42.059 -1.107 0.000 0.914 334 L HN 0.291 nan 8.230 nan 0.000 0.439 335 F N 1.053 120.815 119.950 -0.313 0.000 2.134 335 F HA -0.226 4.301 4.527 0.001 0.000 0.299 335 F C 2.422 178.020 175.800 -0.337 0.000 1.097 335 F CA 1.368 59.132 58.000 -0.393 0.000 1.264 335 F CB -0.150 38.541 39.000 -0.516 0.000 1.001 335 F HN -0.014 nan 8.300 nan 0.000 0.479 336 A N 0.396 123.137 122.820 -0.131 0.000 1.930 336 A HA -0.148 4.173 4.320 0.001 0.000 0.217 336 A C 2.087 179.476 177.584 -0.325 0.000 1.175 336 A CA 1.566 53.480 52.037 -0.206 0.000 0.627 336 A CB -1.240 17.837 19.000 0.130 0.000 0.815 336 A HN 0.517 nan 8.150 nan 0.000 0.443 337 L N -0.151 120.928 121.223 -0.240 0.000 2.079 337 L HA -0.118 4.223 4.340 0.001 0.000 0.210 337 L C 2.586 179.292 176.870 -0.273 0.000 1.081 337 L CA 2.564 57.270 54.840 -0.224 0.000 0.752 337 L CB -0.510 41.344 42.059 -0.343 0.000 0.896 337 L HN 0.378 nan 8.230 nan 0.000 0.433 338 S N -0.939 114.540 115.700 -0.367 0.000 2.371 338 S HA -0.149 4.322 4.470 0.001 0.000 0.221 338 S C 2.217 176.562 174.600 -0.424 0.000 1.036 338 S CA 0.747 58.742 58.200 -0.342 0.000 0.965 338 S CB -0.324 62.758 63.200 -0.196 0.000 0.845 338 S HN 0.477 nan 8.310 nan 0.000 0.475 339 R N 1.222 121.235 120.500 -0.811 0.000 2.235 339 R HA 0.152 4.493 4.340 0.001 0.000 0.213 339 R C 1.941 177.562 176.300 -1.131 0.000 1.059 339 R CA 1.110 56.562 56.100 -1.080 0.000 0.997 339 R CB -1.351 27.921 30.300 -1.714 0.000 0.884 339 R HN 0.360 nan 8.270 nan 0.000 0.462 340 V N 0.258 119.691 119.914 -0.801 0.000 2.469 340 V HA -0.179 3.941 4.120 0.001 0.000 0.251 340 V C 1.906 177.940 176.094 -0.100 0.000 1.064 340 V CA 1.795 63.919 62.300 -0.293 0.000 1.066 340 V CB -0.400 31.423 31.823 0.000 0.000 0.667 340 V HN 0.441 nan 8.190 nan 0.000 0.461 341 L N 1.289 122.436 121.223 -0.127 0.000 2.012 341 L HA 0.023 4.363 4.340 0.001 0.000 0.210 341 L C 2.389 179.207 176.870 -0.086 0.000 1.073 341 L CA 2.674 57.462 54.840 -0.085 0.000 0.748 341 L CB -1.531 40.484 42.059 -0.073 0.000 0.891 341 L HN 0.305 nan 8.230 nan 0.000 0.431 342 G N -1.313 107.403 108.800 -0.140 0.000 2.421 342 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 342 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 342 G C 1.253 176.287 174.900 0.222 0.000 1.171 342 G CA 0.724 45.817 45.100 -0.011 0.000 0.775 342 G HN 0.463 nan 8.290 nan 0.000 0.543 343 W N 0.911 122.270 121.300 0.098 0.000 2.318 343 W HA -0.002 4.659 4.660 0.001 0.000 0.313 343 W C 2.574 179.152 176.519 0.100 0.000 1.221 343 W CA 0.531 57.933 57.345 0.095 0.000 1.266 343 W CB -1.307 28.166 29.460 0.021 0.000 1.150 343 W HN 0.168 nan 8.180 nan 0.000 0.496 344 L N -0.056 121.327 121.223 0.267 0.000 2.056 344 L HA -0.164 4.177 4.340 0.001 0.000 0.207 344 L C 2.696 179.634 176.870 0.114 0.000 1.078 344 L CA 1.462 56.392 54.840 0.150 0.000 0.749 344 L CB -1.325 40.763 42.059 0.049 0.000 0.901 344 L HN -0.120 nan 8.230 nan 0.000 0.433 345 A N -0.939 121.911 122.820 0.050 0.000 1.940 345 A HA -0.244 4.077 4.320 0.001 0.000 0.219 345 A C 2.161 179.739 177.584 -0.010 0.000 1.176 345 A CA 1.518 53.532 52.037 -0.037 0.000 0.631 345 A CB -0.766 18.152 19.000 -0.137 0.000 0.814 345 A HN 0.427 nan 8.150 nan 0.000 0.446 346 H N 0.029 119.167 119.070 0.113 0.000 2.363 346 H HA -0.063 4.493 4.556 0.001 0.000 0.301 346 H C 2.188 177.616 175.328 0.167 0.000 1.074 346 H CA 1.792 57.920 56.048 0.133 0.000 1.354 346 H CB -0.190 29.660 29.762 0.146 0.000 1.397 346 H HN 0.738 nan 8.280 nan 0.000 0.516 347 I N -1.619 119.140 120.570 0.315 0.000 2.617 347 I HA -0.089 4.082 4.170 0.001 0.000 0.256 347 I C 2.171 178.490 176.117 0.336 0.000 1.167 347 I CA 0.946 62.438 61.300 0.320 0.000 1.469 347 I CB -0.374 37.851 38.000 0.374 0.000 1.098 347 I HN 0.002 nan 8.210 nan 0.000 0.436 348 I N 1.583 122.337 120.570 0.306 0.000 2.252 348 I HA -0.195 3.975 4.170 0.001 0.000 0.245 348 I C 2.652 178.848 176.117 0.132 0.000 1.102 348 I CA 1.414 62.873 61.300 0.265 0.000 1.385 348 I CB -0.373 37.716 38.000 0.147 0.000 1.064 348 I HN 0.262 nan 8.210 nan 0.000 0.414 349 E N 0.194 120.456 120.200 0.104 0.000 2.049 349 E HA -0.299 4.052 4.350 0.001 0.000 0.198 349 E C 2.145 178.801 176.600 0.094 0.000 1.007 349 E CA 1.854 58.297 56.400 0.071 0.000 0.809 349 E CB -0.241 29.497 29.700 0.063 0.000 0.749 349 E HN 0.429 nan 8.360 nan 0.000 0.450 350 Y N 0.875 121.197 120.300 0.036 0.000 2.097 350 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 350 Y C 2.195 178.080 175.900 -0.024 0.000 1.152 350 Y CA 1.414 59.522 58.100 0.013 0.000 1.136 350 Y CB -0.320 38.154 38.460 0.023 0.000 0.975 350 Y HN -0.153 nan 8.280 nan 0.000 0.498 351 V N 0.272 120.185 119.914 -0.003 0.000 2.307 351 V HA -0.255 3.866 4.120 0.001 0.000 0.245 351 V C 2.036 178.018 176.094 -0.187 0.000 1.045 351 V CA 2.320 64.481 62.300 -0.230 0.000 1.024 351 V CB -0.529 30.848 31.823 -0.744 0.000 0.651 351 V HN 0.410 nan 8.190 nan 0.000 0.449 352 E N -0.432 119.713 120.200 -0.092 0.000 2.216 352 E HA -0.126 4.224 4.350 0.001 0.000 0.192 352 E C 1.819 178.377 176.600 -0.070 0.000 0.988 352 E CA 1.068 57.430 56.400 -0.062 0.000 0.834 352 E CB 0.091 29.783 29.700 -0.013 0.000 0.772 352 E HN 0.678 nan 8.360 nan 0.000 0.479 353 E N -0.497 119.655 120.200 -0.080 0.000 2.508 353 E HA 0.079 4.430 4.350 0.001 0.000 0.217 353 E C 0.557 177.086 176.600 -0.119 0.000 0.896 353 E CA 0.096 56.450 56.400 -0.077 0.000 1.118 353 E CB 0.793 30.466 29.700 -0.045 0.000 1.133 353 E HN 0.050 nan 8.360 nan 0.000 0.526 354 Q N 0.241 119.911 119.800 -0.218 0.000 2.063 354 Q HA 0.116 4.457 4.340 0.001 0.000 0.245 354 Q C -0.431 175.201 176.000 -0.613 0.000 0.828 354 Q CA -0.149 55.458 55.803 -0.326 0.000 1.089 354 Q CB 0.976 29.551 28.738 -0.271 0.000 1.232 354 Q HN 0.163 nan 8.270 nan 0.000 0.445 355 H N 1.426 120.162 119.070 -0.556 0.000 2.764 355 H HA 0.416 4.973 4.556 0.001 0.000 0.341 355 H C -0.705 174.394 175.328 -0.382 0.000 1.072 355 H CA 0.530 56.197 56.048 -0.635 0.000 1.444 355 H CB 0.769 30.306 29.762 -0.376 0.000 1.458 355 H HN 0.004 nan 8.280 nan 0.000 0.572 356 R N 4.756 124.593 120.500 -1.106 0.000 2.522 356 R HA 0.169 4.509 4.340 0.001 0.000 0.273 356 R C -1.817 174.185 176.300 -0.497 0.000 1.133 356 R CA -0.785 54.957 56.100 -0.596 0.000 0.969 356 R CB 0.543 30.693 30.300 -0.250 0.000 1.235 356 R HN 0.535 nan 8.270 nan 0.000 0.433 357 L N 4.901 125.939 121.223 -0.308 0.000 2.525 357 L HA 0.296 4.636 4.340 0.001 0.000 0.278 357 L C -0.628 176.217 176.870 -0.041 0.000 1.218 357 L CA 0.858 55.648 54.840 -0.083 0.000 0.878 357 L CB 0.190 42.256 42.059 0.012 0.000 1.127 357 L HN 0.678 nan 8.230 nan 0.000 0.492 358 I N 6.318 126.880 120.570 -0.012 0.000 2.331 358 I HA 0.411 4.582 4.170 0.001 0.000 0.292 358 I C 0.237 176.347 176.117 -0.010 0.000 0.998 358 I CA -0.344 60.947 61.300 -0.014 0.000 1.267 358 I CB 0.771 38.750 38.000 -0.036 0.000 1.386 358 I HN 0.623 nan 8.210 nan 0.000 0.476 359 R N 7.850 128.344 120.500 -0.009 0.000 3.107 359 R HA 0.336 4.676 4.340 0.001 0.000 0.251 359 R C -2.501 173.796 176.300 -0.005 0.000 1.818 359 R CA -0.983 55.114 56.100 -0.005 0.000 1.228 359 R CB 1.023 31.322 30.300 -0.001 0.000 1.459 359 R HN 0.505 nan 8.270 nan 0.000 0.520 360 P HA 0.334 nan 4.420 nan 0.000 0.302 360 P C -0.797 176.504 177.300 0.001 0.000 1.301 360 P CA -0.565 62.532 63.100 -0.005 0.000 0.745 360 P CB 0.788 32.482 31.700 -0.009 0.000 1.331 361 R N -1.690 118.812 120.500 0.004 0.000 2.807 361 R HA 0.735 5.076 4.340 0.001 0.000 0.276 361 R C -0.848 175.461 176.300 0.015 0.000 0.979 361 R CA -0.780 55.327 56.100 0.011 0.000 0.928 361 R CB 2.199 32.506 30.300 0.012 0.000 1.191 361 R HN 0.703 nan 8.270 nan 0.000 0.471 362 A N 2.108 124.944 122.820 0.027 0.000 2.337 362 A HA 0.546 4.866 4.320 0.001 0.000 0.329 362 A C -1.122 176.494 177.584 0.053 0.000 1.146 362 A CA -0.643 51.416 52.037 0.036 0.000 0.800 362 A CB 1.144 20.171 19.000 0.046 0.000 1.220 362 A HN 0.491 nan 8.150 nan 0.000 0.472 363 L N 2.108 123.358 121.223 0.043 0.000 2.265 363 L HA 0.409 4.750 4.340 0.001 0.000 0.288 363 L C -0.761 176.154 176.870 0.076 0.000 1.058 363 L CA -0.280 54.592 54.840 0.054 0.000 0.809 363 L CB 0.484 42.556 42.059 0.022 0.000 1.179 363 L HN 0.625 nan 8.230 nan 0.000 0.429 364 Y N 6.522 126.821 120.300 -0.002 0.000 2.531 364 Y HA 0.408 4.958 4.550 0.000 0.000 0.347 364 Y C 0.211 176.111 175.900 -0.001 0.000 1.024 364 Y CA -0.317 57.783 58.100 -0.001 0.000 1.306 364 Y CB 0.189 38.649 38.460 0.000 0.000 1.149 364 Y HN 0.629 nan 8.280 nan 0.000 0.527 365 I N 2.553 122.811 120.570 -0.521 0.000 3.709 365 I HA 1.022 5.193 4.170 0.001 0.000 0.274 365 I C 0.681 176.192 176.117 -1.010 0.000 1.240 365 I CA -0.734 60.245 61.300 -0.535 0.000 1.076 365 I CB 1.204 39.050 38.000 -0.256 0.000 1.389 365 I HN 0.754 nan 8.210 nan 0.000 0.529 366 G N 0.810 109.290 108.800 -0.535 0.000 2.631 366 G HA2 -0.038 3.923 3.960 0.001 0.000 0.504 366 G HA3 -0.038 3.923 3.960 0.001 0.000 0.504 366 G C -2.888 171.907 174.900 -0.175 0.000 1.306 366 G CA -0.563 44.293 45.100 -0.407 0.000 0.897 366 G HN 0.778 nan 8.290 nan 0.000 0.520 367 P HA 0.372 nan 4.420 nan 0.000 0.268 367 P C 0.095 177.513 177.300 0.197 0.000 1.204 367 P CA 0.142 63.303 63.100 0.102 0.000 0.768 367 P CB 1.145 32.898 31.700 0.089 0.000 0.842 368 E N 2.881 123.156 120.200 0.125 0.000 2.422 368 E HA 0.003 4.353 4.350 0.001 0.000 0.260 368 E C 0.168 176.817 176.600 0.081 0.000 1.108 368 E CA -0.241 56.225 56.400 0.111 0.000 0.943 368 E CB 0.330 30.070 29.700 0.067 0.000 0.961 368 E HN 0.389 nan 8.360 nan 0.000 0.443 369 K N 2.173 122.606 120.400 0.054 0.000 2.559 369 K HA 0.009 4.330 4.320 0.001 0.000 0.279 369 K C -0.294 176.327 176.600 0.036 0.000 0.967 369 K CA 0.379 56.687 56.287 0.035 0.000 1.000 369 K CB 0.297 32.809 32.500 0.019 0.000 0.890 369 K HN 0.589 nan 8.250 nan 0.000 0.501 370 R N 0.260 120.783 120.500 0.038 0.000 2.663 370 R HA 0.165 4.506 4.340 0.001 0.000 0.267 370 R C -1.459 174.869 176.300 0.047 0.000 1.038 370 R CA -1.207 54.913 56.100 0.033 0.000 0.886 370 R CB 0.926 31.240 30.300 0.024 0.000 1.249 370 R HN 0.860 nan 8.270 nan 0.000 0.463 371 E N 2.154 122.380 120.200 0.044 0.000 2.366 371 E HA 0.121 4.472 4.350 0.001 0.000 0.266 371 E C -0.917 175.741 176.600 0.096 0.000 1.051 371 E CA -0.768 55.677 56.400 0.075 0.000 0.884 371 E CB 0.791 30.525 29.700 0.057 0.000 1.006 371 E HN 0.456 nan 8.360 nan 0.000 0.417 372 F N 1.900 121.851 119.950 0.003 0.000 2.595 372 F HA 0.028 4.555 4.527 0.000 0.000 0.359 372 F C 0.327 176.129 175.800 0.003 0.000 1.147 372 F CA 0.453 58.455 58.000 0.003 0.000 1.341 372 F CB 0.636 39.637 39.000 0.002 0.000 1.104 372 F HN 0.461 nan 8.300 nan 0.000 0.603 373 K N 8.452 128.275 120.400 -0.962 0.000 2.507 373 K HA 0.390 4.710 4.320 0.001 0.000 0.253 373 K C -2.621 173.497 176.600 -0.804 0.000 0.969 373 K CA -2.327 53.585 56.287 -0.624 0.000 0.908 373 K CB 0.985 33.260 32.500 -0.374 0.000 1.127 373 K HN 0.275 nan 8.250 nan 0.000 0.437 374 P HA -0.095 nan 4.420 nan 0.000 0.267 374 P C 0.734 177.972 177.300 -0.105 0.000 1.201 374 P CA 0.074 63.135 63.100 -0.065 0.000 0.775 374 P CB 0.776 32.528 31.700 0.087 0.000 0.854 375 I N 1.064 121.623 120.570 -0.019 0.000 2.454 375 I HA -0.209 3.962 4.170 0.001 0.000 0.254 375 I C 1.890 177.992 176.117 -0.025 0.000 1.156 375 I CA 1.400 62.684 61.300 -0.028 0.000 1.433 375 I CB -0.054 37.957 38.000 0.019 0.000 1.082 375 I HN 0.372 nan 8.210 nan 0.000 0.432 376 E N 0.014 120.209 120.200 -0.010 0.000 2.347 376 E HA -0.145 4.205 4.350 0.001 0.000 0.196 376 E C 1.356 177.944 176.600 -0.021 0.000 1.008 376 E CA 0.614 57.009 56.400 -0.009 0.000 0.852 376 E CB 0.166 29.868 29.700 0.003 0.000 0.783 376 E HN 0.388 nan 8.360 nan 0.000 0.505 377 L N 0.332 121.533 121.223 -0.037 0.000 2.607 377 L HA 0.120 4.461 4.340 0.001 0.000 0.228 377 L C 0.835 177.671 176.870 -0.056 0.000 1.123 377 L CA 0.484 55.298 54.840 -0.044 0.000 0.890 377 L CB 0.015 42.044 42.059 -0.051 0.000 1.103 377 L HN -0.128 nan 8.230 nan 0.000 0.468 378 R N 0.000 120.464 120.500 -0.060 0.000 2.786 378 R HA 0.000 4.340 4.340 0.001 0.000 0.208 378 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 378 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535