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 2zjz_1_A DATA FIRST_RESID 30 DATA SEQUENCE AAREVKLLLL GAGESGKSTI VKQMKIIHEA GYSEEECKQY KAVVYSNTIQ DATA SEQUENCE SIIAIIRAMG RLKIDFGDAA RADDARQLFV LAXXXXXXXM TAELAGVIKR DATA SEQUENCE LWKDSGVQAC FNRSREYQLN DSAAYYLNDL DRIAQPNYIP TQQDVLRTRV DATA SEQUENCE KTTGIVETHF TFKDLHFKMF DVGXXXXERK KWIHCFEGVT AIIFCVALSD DATA SEQUENCE YDLXXAEDEE MNRMHESMKL FDSICNNKWF TDTSIILFLN KKDLFEEKIK DATA SEQUENCE KSPLTICYPE YAGSNTYEEA AAYIQCQFED LNKRKDTKEI YTHFTCATDT DATA SEQUENCE KNVQFVFDAV TDVIIKNNLP DCGLF 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.570 177.584 -0.022 0.000 1.274 30 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 30 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 31 A N 0.438 123.246 122.820 -0.020 0.000 2.081 31 A HA 0.171 4.491 4.320 -0.000 0.000 0.214 31 A C 1.357 178.919 177.584 -0.037 0.000 1.158 31 A CA 0.869 52.890 52.037 -0.026 0.000 0.724 31 A CB -0.133 18.856 19.000 -0.018 0.000 0.826 31 A HN 0.649 nan 8.150 nan 0.000 0.463 32 R N 0.159 120.647 120.500 -0.020 0.000 2.568 32 R HA 0.196 4.536 4.340 -0.000 0.000 0.288 32 R C -0.772 175.512 176.300 -0.027 0.000 1.077 32 R CA -0.070 56.019 56.100 -0.020 0.000 1.102 32 R CB 0.109 30.433 30.300 0.040 0.000 1.278 32 R HN 0.267 nan 8.270 nan 0.000 0.560 33 E N 0.705 120.870 120.200 -0.059 0.000 2.151 33 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 33 E C -1.213 175.296 176.600 -0.152 0.000 0.936 33 E CA -0.465 55.894 56.400 -0.068 0.000 0.777 33 E CB 1.761 31.443 29.700 -0.030 0.000 1.108 33 E HN -0.155 nan 8.360 nan 0.000 0.401 34 V N 4.599 124.357 119.914 -0.260 0.000 2.444 34 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 34 V C -0.437 175.551 176.094 -0.177 0.000 1.022 34 V CA -0.873 61.223 62.300 -0.340 0.000 0.850 34 V CB 1.790 33.121 31.823 -0.820 0.000 0.992 34 V HN 0.523 nan 8.190 nan 0.000 0.426 35 K N 4.581 124.955 120.400 -0.043 0.000 2.263 35 K HA 0.637 4.957 4.320 -0.000 0.000 0.272 35 K C -1.524 175.130 176.600 0.091 0.000 1.033 35 K CA -0.583 55.763 56.287 0.099 0.000 0.884 35 K CB 1.069 33.680 32.500 0.185 0.000 1.107 35 K HN 0.438 nan 8.250 nan 0.000 0.460 36 L N 4.934 126.224 121.223 0.112 0.000 2.341 36 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 36 L C -1.319 175.586 176.870 0.059 0.000 1.005 36 L CA -0.795 54.100 54.840 0.091 0.000 0.818 36 L CB 1.600 43.766 42.059 0.177 0.000 1.259 36 L HN 0.564 nan 8.230 nan 0.000 0.418 37 L N 4.927 126.125 121.223 -0.041 0.000 2.325 37 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 37 L C -1.144 175.655 176.870 -0.118 0.000 1.004 37 L CA -0.189 54.570 54.840 -0.135 0.000 0.823 37 L CB 1.325 43.212 42.059 -0.287 0.000 1.236 37 L HN 0.441 nan 8.230 nan 0.000 0.415 38 L N 6.287 127.457 121.223 -0.087 0.000 2.276 38 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 38 L C -0.547 176.266 176.870 -0.095 0.000 1.061 38 L CA -0.143 54.638 54.840 -0.098 0.000 0.807 38 L CB 0.983 42.998 42.059 -0.074 0.000 1.177 38 L HN 0.580 nan 8.230 nan 0.000 0.429 39 L N 2.647 123.798 121.223 -0.121 0.000 2.309 39 L HA 0.965 5.305 4.340 -0.000 0.000 0.261 39 L C 0.075 176.696 176.870 -0.415 0.000 1.021 39 L CA -0.771 54.006 54.840 -0.105 0.000 0.823 39 L CB 2.254 44.377 42.059 0.106 0.000 1.366 39 L HN 0.713 nan 8.230 nan 0.000 0.423 40 G N -0.530 108.007 108.800 -0.438 0.000 2.347 40 G HA2 0.280 4.240 3.960 -0.000 0.000 0.321 40 G HA3 0.280 4.240 3.960 -0.000 0.000 0.321 40 G C -0.072 174.694 174.900 -0.223 0.000 1.412 40 G CA -0.192 44.487 45.100 -0.702 0.000 0.990 40 G HN 0.777 nan 8.290 nan 0.000 0.637 41 A N -0.756 121.983 122.820 -0.135 0.000 2.178 41 A HA 0.528 4.848 4.320 -0.000 0.000 0.218 41 A C 1.870 179.453 177.584 -0.002 0.000 1.157 41 A CA 2.146 54.182 52.037 -0.001 0.000 0.689 41 A CB -0.802 18.231 19.000 0.055 0.000 0.787 41 A HN 2.877 nan 8.150 nan 0.000 0.465 42 G N -1.321 107.460 108.800 -0.032 0.000 3.338 42 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 42 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 42 G C -0.114 174.780 174.900 -0.011 0.000 1.053 42 G CA -0.037 45.057 45.100 -0.009 0.000 0.852 42 G HN 0.713 nan 8.290 nan 0.000 0.545 43 E N -0.560 119.631 120.200 -0.014 0.000 3.286 43 E HA -0.306 4.044 4.350 -0.000 0.000 0.292 43 E C 1.670 178.254 176.600 -0.027 0.000 0.928 43 E CA 1.524 57.916 56.400 -0.013 0.000 0.982 43 E CB -1.553 28.146 29.700 -0.000 0.000 1.500 43 E HN 1.550 nan 8.360 nan 0.000 0.441 44 S N -1.454 114.218 115.700 -0.047 0.000 2.548 44 S HA 0.370 4.840 4.470 -0.000 0.000 0.215 44 S C 1.467 176.029 174.600 -0.064 0.000 0.976 44 S CA 0.482 58.640 58.200 -0.069 0.000 0.908 44 S CB 1.199 64.322 63.200 -0.127 0.000 0.781 44 S HN 0.845 nan 8.310 nan 0.000 0.519 45 G N 1.468 110.236 108.800 -0.052 0.000 2.148 45 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.203 45 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.203 45 G C 0.696 175.576 174.900 -0.033 0.000 0.993 45 G CA 0.200 45.277 45.100 -0.039 0.000 0.661 45 G HN 0.444 nan 8.290 nan 0.000 0.518 46 K N 0.919 121.288 120.400 -0.051 0.000 2.009 46 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 46 K C 2.884 179.466 176.600 -0.029 0.000 1.049 46 K CA 2.059 58.316 56.287 -0.050 0.000 0.929 46 K CB -0.285 32.178 32.500 -0.061 0.000 0.714 46 K HN 0.611 nan 8.250 nan 0.000 0.440 47 S N 0.214 115.900 115.700 -0.023 0.000 2.428 47 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 47 S C 1.966 176.547 174.600 -0.032 0.000 1.014 47 S CA 1.385 59.578 58.200 -0.012 0.000 0.957 47 S CB -0.407 62.795 63.200 0.004 0.000 0.784 47 S HN 0.152 nan 8.310 nan 0.000 0.499 48 T N 2.949 117.473 114.554 -0.049 0.000 2.821 48 T HA 0.107 4.457 4.350 -0.000 0.000 0.267 48 T C 1.670 176.328 174.700 -0.071 0.000 1.046 48 T CA 1.019 63.071 62.100 -0.080 0.000 1.139 48 T CB -0.283 68.533 68.868 -0.086 0.000 0.871 48 T HN 0.279 nan 8.240 nan 0.000 0.454 49 I N 1.174 121.723 120.570 -0.035 0.000 2.179 49 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 49 I C 2.557 178.628 176.117 -0.077 0.000 1.088 49 I CA 0.966 62.250 61.300 -0.026 0.000 1.357 49 I CB -1.384 36.640 38.000 0.040 0.000 1.051 49 I HN 0.116 nan 8.210 nan 0.000 0.409 50 V N 1.225 121.111 119.914 -0.047 0.000 2.231 50 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 50 V C 2.531 178.608 176.094 -0.028 0.000 1.054 50 V CA 1.950 64.230 62.300 -0.033 0.000 1.015 50 V CB -0.800 31.026 31.823 0.004 0.000 0.638 50 V HN 0.384 nan 8.190 nan 0.000 0.444 51 K N -0.615 119.783 120.400 -0.003 0.000 2.113 51 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 51 K C 2.312 178.913 176.600 0.001 0.000 1.047 51 K CA 1.496 57.818 56.287 0.058 0.000 0.928 51 K CB -0.228 32.212 32.500 -0.101 0.000 0.716 51 K HN 0.458 nan 8.250 nan 0.000 0.446 52 Q N -0.200 119.533 119.800 -0.112 0.000 2.119 52 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 52 Q C 2.066 177.881 176.000 -0.309 0.000 0.972 52 Q CA 1.007 56.696 55.803 -0.189 0.000 0.847 52 Q CB -0.029 28.593 28.738 -0.194 0.000 0.903 52 Q HN 0.359 nan 8.270 nan 0.000 0.433 53 M N 0.347 119.732 119.600 -0.358 0.000 2.213 53 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 53 M C 1.761 177.803 176.300 -0.431 0.000 1.062 53 M CA 1.347 56.290 55.300 -0.596 0.000 1.105 53 M CB -0.576 31.680 32.600 -0.574 0.000 1.385 53 M HN -0.023 nan 8.290 nan 0.000 0.417 54 K N 0.386 120.664 120.400 -0.203 0.000 2.062 54 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 54 K C 1.878 178.385 176.600 -0.155 0.000 1.051 54 K CA 0.905 57.110 56.287 -0.137 0.000 0.941 54 K CB -0.244 32.200 32.500 -0.092 0.000 0.719 54 K HN 0.242 nan 8.250 nan 0.000 0.440 55 I N 0.193 120.694 120.570 -0.115 0.000 2.315 55 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 55 I C 1.876 177.856 176.117 -0.228 0.000 1.117 55 I CA 1.243 62.477 61.300 -0.110 0.000 1.404 55 I CB -0.148 37.809 38.000 -0.071 0.000 1.071 55 I HN 0.089 nan 8.210 nan 0.000 0.419 56 I N -0.410 119.923 120.570 -0.394 0.000 2.429 56 I HA -0.190 3.980 4.170 -0.000 0.000 0.247 56 I C 1.697 177.421 176.117 -0.656 0.000 1.099 56 I CA 1.224 62.170 61.300 -0.590 0.000 1.422 56 I CB -0.266 37.185 38.000 -0.914 0.000 1.112 56 I HN 0.183 nan 8.210 nan 0.000 0.430 57 H N -0.296 118.476 119.070 -0.497 0.000 2.529 57 H HA 0.165 4.721 4.556 -0.000 0.000 0.277 57 H C 1.049 176.268 175.328 -0.182 0.000 1.004 57 H CA -0.027 55.772 56.048 -0.415 0.000 1.167 57 H CB 0.607 29.920 29.762 -0.748 0.000 1.445 57 H HN 0.195 nan 8.280 nan 0.000 0.554 58 E N -0.738 119.414 120.200 -0.079 0.000 3.567 58 E HA 0.390 4.740 4.350 -0.000 0.000 0.207 58 E C 1.205 177.774 176.600 -0.051 0.000 1.278 58 E CA 0.813 57.197 56.400 -0.027 0.000 1.316 58 E CB -0.061 29.627 29.700 -0.021 0.000 2.414 58 E HN 0.184 nan 8.360 nan 0.000 0.544 59 A N 0.030 122.801 122.820 -0.081 0.000 1.757 59 A HA 0.586 4.906 4.320 -0.000 0.000 0.205 59 A C 0.844 178.379 177.584 -0.081 0.000 1.791 59 A CA 1.184 53.177 52.037 -0.073 0.000 1.282 59 A CB 0.876 19.835 19.000 -0.069 0.000 1.297 59 A HN 0.507 nan 8.150 nan 0.000 0.422 60 G N -1.611 107.125 108.800 -0.108 0.000 2.434 60 G HA2 0.075 4.035 3.960 -0.000 0.000 0.671 60 G HA3 0.075 4.035 3.960 -0.000 0.000 0.671 60 G C -0.900 173.942 174.900 -0.095 0.000 1.280 60 G CA -0.491 44.583 45.100 -0.044 0.000 0.975 60 G HN 0.634 nan 8.290 nan 0.000 0.510 61 Y N 1.974 122.232 120.300 -0.070 0.000 2.477 61 Y HA 0.482 5.032 4.550 -0.000 0.000 0.349 61 Y C 1.545 177.425 175.900 -0.034 0.000 0.977 61 Y CA 0.307 58.379 58.100 -0.046 0.000 1.214 61 Y CB 1.038 39.450 38.460 -0.079 0.000 1.124 61 Y HN 0.845 nan 8.280 nan 0.000 0.521 62 S N 1.405 117.120 115.700 0.025 0.000 2.580 62 S HA 0.115 4.585 4.470 -0.000 0.000 0.266 62 S C 1.461 176.085 174.600 0.040 0.000 1.354 62 S CA -0.130 58.081 58.200 0.017 0.000 1.008 62 S CB 1.080 64.273 63.200 -0.011 0.000 0.898 62 S HN 0.824 nan 8.310 nan 0.000 0.555 63 E N 0.988 121.199 120.200 0.019 0.000 2.097 63 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 63 E C 2.281 178.889 176.600 0.013 0.000 1.000 63 E CA 2.581 58.988 56.400 0.011 0.000 0.804 63 E CB -2.098 27.603 29.700 0.002 0.000 0.740 63 E HN 1.019 nan 8.360 nan 0.000 0.454 64 E N 0.965 121.173 120.200 0.014 0.000 2.001 64 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 64 E C 2.034 178.658 176.600 0.039 0.000 0.994 64 E CA 1.361 57.768 56.400 0.013 0.000 0.815 64 E CB -0.888 28.815 29.700 0.004 0.000 0.770 64 E HN 0.799 nan 8.360 nan 0.000 0.453 65 E N -0.318 119.917 120.200 0.059 0.000 2.113 65 E HA -0.245 4.105 4.350 -0.000 0.000 0.210 65 E C 2.381 179.138 176.600 0.262 0.000 1.040 65 E CA 1.731 58.212 56.400 0.136 0.000 0.847 65 E CB -0.712 29.058 29.700 0.117 0.000 0.755 65 E HN 0.660 nan 8.360 nan 0.000 0.459 66 C N 0.651 120.086 119.300 0.225 0.000 2.398 66 C HA -0.211 4.249 4.460 -0.000 0.000 0.276 66 C C 3.013 178.069 174.990 0.110 0.000 1.222 66 C CA 1.765 60.895 59.018 0.186 0.000 1.746 66 C CB -1.315 26.446 27.740 0.035 0.000 2.039 66 C HN 0.612 nan 8.230 nan 0.000 0.470 67 K N 0.231 120.639 120.400 0.013 0.000 2.173 67 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 67 K C 2.086 178.670 176.600 -0.027 0.000 1.046 67 K CA 2.734 58.991 56.287 -0.050 0.000 0.929 67 K CB -1.515 30.963 32.500 -0.036 0.000 0.720 67 K HN 0.762 nan 8.250 nan 0.000 0.453 68 Q N -0.584 119.220 119.800 0.007 0.000 2.135 68 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 68 Q C 2.120 178.014 176.000 -0.177 0.000 0.981 68 Q CA 1.930 57.677 55.803 -0.093 0.000 0.856 68 Q CB -0.971 27.680 28.738 -0.145 0.000 0.902 68 Q HN 0.922 nan 8.270 nan 0.000 0.425 69 Y N 0.779 121.035 120.300 -0.074 0.000 2.578 69 Y HA 0.086 4.636 4.550 -0.000 0.000 0.297 69 Y C 2.150 177.938 175.900 -0.186 0.000 1.176 69 Y CA 0.631 58.667 58.100 -0.107 0.000 1.315 69 Y CB 0.217 38.610 38.460 -0.111 0.000 1.031 69 Y HN 0.361 nan 8.280 nan 0.000 0.524 70 K N 0.312 120.647 120.400 -0.107 0.000 2.059 70 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 70 K C 2.401 178.834 176.600 -0.278 0.000 1.050 70 K CA 1.505 57.631 56.287 -0.269 0.000 0.927 70 K CB -0.382 32.072 32.500 -0.077 0.000 0.714 70 K HN 0.349 nan 8.250 nan 0.000 0.447 71 A N 1.331 124.143 122.820 -0.013 0.000 1.865 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 71 A C 2.481 180.077 177.584 0.021 0.000 1.191 71 A CA 2.236 54.331 52.037 0.096 0.000 0.623 71 A CB -1.124 17.907 19.000 0.051 0.000 0.826 71 A HN 0.213 nan 8.150 nan 0.000 0.444 72 V N -2.076 117.822 119.914 -0.027 0.000 2.332 72 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 72 V C 2.209 178.240 176.094 -0.105 0.000 1.055 72 V CA 2.216 64.507 62.300 -0.015 0.000 1.038 72 V CB -1.575 30.282 31.823 0.056 0.000 0.651 72 V HN 0.213 nan 8.190 nan 0.000 0.450 73 V N -0.240 119.539 119.914 -0.225 0.000 2.392 73 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 73 V C 2.496 178.300 176.094 -0.484 0.000 1.059 73 V CA 2.455 64.446 62.300 -0.515 0.000 1.051 73 V CB -0.977 30.562 31.823 -0.473 0.000 0.658 73 V HN 0.580 nan 8.190 nan 0.000 0.455 74 Y N 1.245 121.461 120.300 -0.140 0.000 2.153 74 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 74 Y C 2.920 178.754 175.900 -0.110 0.000 1.127 74 Y CA 1.143 59.171 58.100 -0.120 0.000 1.131 74 Y CB -1.284 37.145 38.460 -0.051 0.000 0.995 74 Y HN 0.374 nan 8.280 nan 0.000 0.505 75 S N -0.034 115.714 115.700 0.080 0.000 2.370 75 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 75 S C 1.804 176.409 174.600 0.009 0.000 1.033 75 S CA 1.570 59.795 58.200 0.041 0.000 1.011 75 S CB -1.089 62.134 63.200 0.039 0.000 0.852 75 S HN 0.547 nan 8.310 nan 0.000 0.457 76 N N 1.307 119.988 118.700 -0.031 0.000 2.036 76 N HA -0.131 4.609 4.740 -0.000 0.000 0.195 76 N C 1.737 177.244 175.510 -0.005 0.000 1.037 76 N CA 1.909 54.956 53.050 -0.005 0.000 0.855 76 N CB -0.408 38.065 38.487 -0.024 0.000 1.033 76 N HN 0.455 nan 8.380 nan 0.000 0.423 77 T N 1.915 116.406 114.554 -0.103 0.000 2.684 77 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 77 T C 1.933 176.604 174.700 -0.049 0.000 1.036 77 T CA 0.897 62.950 62.100 -0.080 0.000 1.148 77 T CB -0.172 68.621 68.868 -0.124 0.000 0.863 77 T HN 0.171 nan 8.240 nan 0.000 0.436 78 I N 2.385 122.942 120.570 -0.023 0.000 2.113 78 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 78 I C 2.821 178.939 176.117 0.002 0.000 1.070 78 I CA 1.673 62.962 61.300 -0.019 0.000 1.332 78 I CB -1.712 36.287 38.000 -0.001 0.000 1.044 78 I HN 0.510 nan 8.210 nan 0.000 0.402 79 Q N 0.552 120.370 119.800 0.029 0.000 2.297 79 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 79 Q C 2.087 178.128 176.000 0.068 0.000 0.981 79 Q CA 1.976 57.813 55.803 0.057 0.000 0.876 79 Q CB -0.440 28.337 28.738 0.064 0.000 0.921 79 Q HN 0.321 nan 8.270 nan 0.000 0.446 80 S N 0.882 116.611 115.700 0.049 0.000 2.335 80 S HA -0.084 4.386 4.470 -0.000 0.000 0.217 80 S C 1.785 176.416 174.600 0.051 0.000 1.032 80 S CA 0.961 59.199 58.200 0.063 0.000 0.985 80 S CB -0.260 62.956 63.200 0.028 0.000 0.896 80 S HN 0.402 nan 8.310 nan 0.000 0.445 81 I N 2.185 122.741 120.570 -0.024 0.000 2.361 81 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 81 I C 1.749 177.871 176.117 0.009 0.000 1.133 81 I CA 1.051 62.338 61.300 -0.021 0.000 1.413 81 I CB -0.409 37.546 38.000 -0.076 0.000 1.073 81 I HN 0.273 nan 8.210 nan 0.000 0.424 82 I N 0.340 120.915 120.570 0.009 0.000 2.202 82 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 82 I C 2.597 178.788 176.117 0.124 0.000 1.091 82 I CA 1.282 62.616 61.300 0.057 0.000 1.368 82 I CB -0.782 37.286 38.000 0.113 0.000 1.058 82 I HN 0.257 nan 8.210 nan 0.000 0.410 83 A N 1.130 124.016 122.820 0.110 0.000 1.940 83 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 83 A C 2.283 179.863 177.584 -0.006 0.000 1.176 83 A CA 1.567 53.663 52.037 0.099 0.000 0.631 83 A CB -0.782 18.327 19.000 0.181 0.000 0.814 83 A HN 0.391 nan 8.150 nan 0.000 0.446 84 I N -0.103 120.511 120.570 0.074 0.000 2.110 84 I HA -0.217 3.953 4.170 -0.000 0.000 0.236 84 I C 2.297 178.372 176.117 -0.070 0.000 1.068 84 I CA 0.981 62.304 61.300 0.037 0.000 1.333 84 I CB -0.444 37.688 38.000 0.219 0.000 1.054 84 I HN 0.226 nan 8.210 nan 0.000 0.402 85 I N 1.442 122.017 120.570 0.010 0.000 2.087 85 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 85 I C 3.175 179.331 176.117 0.065 0.000 1.054 85 I CA 2.339 63.654 61.300 0.025 0.000 1.311 85 I CB -1.909 36.162 38.000 0.118 0.000 1.024 85 I HN 0.294 nan 8.210 nan 0.000 0.402 86 R N 0.869 121.460 120.500 0.151 0.000 2.261 86 R HA -0.006 4.334 4.340 -0.000 0.000 0.236 86 R C 2.195 178.455 176.300 -0.067 0.000 1.141 86 R CA 1.690 57.842 56.100 0.086 0.000 1.001 86 R CB -1.598 28.760 30.300 0.097 0.000 0.866 86 R HN 0.621 nan 8.270 nan 0.000 0.468 87 A N -0.418 122.281 122.820 -0.202 0.000 2.115 87 A HA 0.263 4.583 4.320 -0.000 0.000 0.211 87 A C 2.330 179.783 177.584 -0.218 0.000 1.169 87 A CA 0.820 52.648 52.037 -0.349 0.000 0.787 87 A CB -0.038 18.371 19.000 -0.984 0.000 0.858 87 A HN 0.489 nan 8.150 nan 0.000 0.474 88 M N -0.066 119.434 119.600 -0.166 0.000 2.106 88 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 88 M C 2.258 178.523 176.300 -0.058 0.000 1.068 88 M CA 1.597 56.823 55.300 -0.124 0.000 1.100 88 M CB -0.645 31.829 32.600 -0.209 0.000 1.351 88 M HN 0.509 nan 8.290 nan 0.000 0.404 89 G N 0.282 109.065 108.800 -0.029 0.000 2.511 89 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 89 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 89 G C 1.711 176.608 174.900 -0.006 0.000 1.218 89 G CA 1.872 46.974 45.100 0.003 0.000 0.788 89 G HN 0.494 nan 8.290 nan 0.000 0.560 90 R N 0.238 120.724 120.500 -0.022 0.000 2.170 90 R HA 0.155 4.495 4.340 -0.000 0.000 0.242 90 R C 2.294 178.596 176.300 0.004 0.000 1.145 90 R CA 1.736 57.830 56.100 -0.009 0.000 0.984 90 R CB -1.131 29.160 30.300 -0.014 0.000 0.869 90 R HN 0.486 nan 8.270 nan 0.000 0.455 91 L N 0.020 121.241 121.223 -0.002 0.000 2.700 91 L HA 0.176 4.516 4.340 -0.000 0.000 0.234 91 L C -0.114 176.764 176.870 0.013 0.000 1.156 91 L CA -0.388 54.461 54.840 0.015 0.000 0.946 91 L CB 0.363 42.438 42.059 0.027 0.000 1.216 91 L HN 0.223 nan 8.230 nan 0.000 0.493 92 K N 1.010 121.418 120.400 0.013 0.000 3.077 92 K HA -0.166 4.154 4.320 -0.000 0.000 0.264 92 K C -0.259 176.354 176.600 0.021 0.000 1.008 92 K CA 0.883 57.183 56.287 0.021 0.000 0.740 92 K CB -1.868 30.646 32.500 0.022 0.000 1.273 92 K HN 0.388 nan 8.250 nan 0.000 0.477 93 I N 0.890 121.464 120.570 0.007 0.000 2.392 93 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 93 I C 0.594 176.714 176.117 0.005 0.000 0.985 93 I CA -0.644 60.652 61.300 -0.006 0.000 1.221 93 I CB 1.400 39.376 38.000 -0.041 0.000 1.366 93 I HN -0.065 nan 8.210 nan 0.000 0.467 94 D N 4.846 125.271 120.400 0.042 0.000 2.228 94 D HA 0.409 5.048 4.640 -0.000 0.000 0.247 94 D C -0.365 176.017 176.300 0.137 0.000 0.995 94 D CA -0.288 53.805 54.000 0.154 0.000 0.903 94 D CB 1.577 42.468 40.800 0.153 0.000 1.205 94 D HN 0.122 nan 8.370 nan 0.000 0.459 95 F N 0.072 120.038 119.950 0.026 0.000 2.490 95 F HA 0.217 4.744 4.527 -0.000 0.000 0.336 95 F C 1.976 177.785 175.800 0.014 0.000 1.178 95 F CA -0.406 57.608 58.000 0.023 0.000 1.301 95 F CB 0.566 39.580 39.000 0.023 0.000 1.175 95 F HN 0.378 nan 8.300 nan 0.000 0.593 96 G N 0.185 109.094 108.800 0.182 0.000 2.556 96 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 96 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 96 G C -0.235 174.726 174.900 0.101 0.000 1.258 96 G CA 0.359 45.518 45.100 0.099 0.000 0.811 96 G HN 0.527 nan 8.290 nan 0.000 0.557 97 D N 0.763 121.222 120.400 0.099 0.000 2.313 97 D HA 0.504 5.144 4.640 -0.000 0.000 0.239 97 D C 1.153 177.486 176.300 0.054 0.000 1.142 97 D CA 0.096 54.132 54.000 0.060 0.000 0.847 97 D CB 1.524 42.347 40.800 0.039 0.000 1.082 97 D HN 0.180 nan 8.370 nan 0.000 0.480 98 A N 2.608 125.437 122.820 0.016 0.000 2.194 98 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 98 A C 2.019 179.532 177.584 -0.120 0.000 1.162 98 A CA 1.714 53.716 52.037 -0.058 0.000 0.674 98 A CB -0.307 18.666 19.000 -0.045 0.000 0.789 98 A HN 0.597 nan 8.150 nan 0.000 0.470 99 A N -0.273 122.509 122.820 -0.063 0.000 2.019 99 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 99 A C 2.119 179.650 177.584 -0.088 0.000 1.164 99 A CA 1.184 53.182 52.037 -0.064 0.000 0.644 99 A CB -0.350 18.634 19.000 -0.027 0.000 0.805 99 A HN 0.425 nan 8.150 nan 0.000 0.449 100 R N -0.169 120.285 120.500 -0.077 0.000 2.115 100 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 100 R C 2.282 178.426 176.300 -0.261 0.000 1.111 100 R CA 1.186 57.266 56.100 -0.034 0.000 0.976 100 R CB -1.265 29.186 30.300 0.253 0.000 0.870 100 R HN 0.523 nan 8.270 nan 0.000 0.445 101 A N 1.473 123.895 122.820 -0.662 0.000 2.042 101 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 101 A C 1.582 178.999 177.584 -0.278 0.000 1.167 101 A CA 2.090 53.665 52.037 -0.769 0.000 0.649 101 A CB -0.433 18.184 19.000 -0.638 0.000 0.809 101 A HN 0.219 nan 8.150 nan 0.000 0.457 102 D N -0.010 120.285 120.400 -0.175 0.000 2.084 102 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 102 D C 1.521 177.796 176.300 -0.042 0.000 0.985 102 D CA 1.357 55.309 54.000 -0.080 0.000 0.826 102 D CB -0.214 40.549 40.800 -0.062 0.000 0.978 102 D HN 0.443 nan 8.370 nan 0.000 0.456 103 D N 0.316 120.695 120.400 -0.035 0.000 2.178 103 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 103 D C 1.951 178.245 176.300 -0.009 0.000 0.980 103 D CA 0.963 54.956 54.000 -0.012 0.000 0.842 103 D CB -0.058 40.749 40.800 0.012 0.000 0.948 103 D HN 0.161 nan 8.370 nan 0.000 0.472 104 A N 1.742 124.584 122.820 0.035 0.000 1.865 104 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 104 A C 2.230 179.864 177.584 0.084 0.000 1.191 104 A CA 1.273 53.369 52.037 0.099 0.000 0.623 104 A CB -0.526 18.640 19.000 0.276 0.000 0.826 104 A HN 0.110 nan 8.150 nan 0.000 0.444 105 R N -1.105 119.467 120.500 0.119 0.000 2.094 105 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 105 R C 2.583 178.956 176.300 0.121 0.000 1.137 105 R CA 1.642 57.842 56.100 0.167 0.000 0.943 105 R CB -0.398 29.950 30.300 0.079 0.000 0.850 105 R HN 0.542 nan 8.270 nan 0.000 0.433 106 Q N 0.729 120.549 119.800 0.032 0.000 2.014 106 Q HA -0.208 4.132 4.340 -0.000 0.000 0.207 106 Q C 2.166 178.146 176.000 -0.033 0.000 0.993 106 Q CA 1.193 56.999 55.803 0.005 0.000 0.850 106 Q CB -0.801 27.927 28.738 -0.017 0.000 0.916 106 Q HN 0.317 nan 8.270 nan 0.000 0.417 107 L N 0.364 121.507 121.223 -0.133 0.000 2.058 107 L HA -0.286 4.054 4.340 -0.000 0.000 0.226 107 L C 2.178 178.909 176.870 -0.231 0.000 1.089 107 L CA 2.254 56.938 54.840 -0.259 0.000 0.799 107 L CB -0.997 40.775 42.059 -0.479 0.000 0.900 107 L HN 0.141 nan 8.230 nan 0.000 0.442 108 F N -0.135 119.829 119.950 0.023 0.000 2.039 108 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 108 F C 2.128 177.934 175.800 0.010 0.000 1.130 108 F CA 1.172 59.183 58.000 0.018 0.000 1.189 108 F CB -1.195 37.819 39.000 0.022 0.000 0.983 108 F HN -0.109 nan 8.300 nan 0.000 0.471 109 V N 2.256 122.300 119.914 0.216 0.000 2.588 109 V HA 0.091 4.211 4.120 -0.000 0.000 0.329 109 V C 0.264 176.393 176.094 0.058 0.000 1.688 109 V CA 0.839 63.206 62.300 0.112 0.000 1.686 109 V CB -0.773 31.104 31.823 0.090 0.000 1.383 109 V HN 0.446 nan 8.190 nan 0.000 0.492 110 L N 1.154 122.404 121.223 0.046 0.000 4.639 110 L HA 0.592 4.932 4.340 -0.000 0.000 0.462 110 L C 0.224 177.095 176.870 0.002 0.000 1.019 110 L CA 0.619 55.465 54.840 0.009 0.000 1.733 110 L CB 0.202 42.252 42.059 -0.014 0.000 1.673 110 L HN 0.441 nan 8.230 nan 0.000 0.613 120 T N 2.009 116.460 114.554 -0.173 0.000 2.889 120 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 120 T C 1.124 175.765 174.700 -0.100 0.000 0.995 120 T CA 0.507 62.538 62.100 -0.114 0.000 1.092 120 T CB 1.249 70.070 68.868 -0.080 0.000 0.954 120 T HN 0.793 nan 8.240 nan 0.000 0.506 121 A N 3.055 125.830 122.820 -0.075 0.000 2.186 121 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 121 A C 2.066 179.620 177.584 -0.049 0.000 1.159 121 A CA 1.803 53.806 52.037 -0.057 0.000 0.680 121 A CB -0.674 18.302 19.000 -0.040 0.000 0.787 121 A HN 0.990 nan 8.150 nan 0.000 0.467 122 E N -0.585 119.584 120.200 -0.051 0.000 2.051 122 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 122 E C 1.886 178.457 176.600 -0.048 0.000 0.979 122 E CA 0.987 57.362 56.400 -0.042 0.000 0.803 122 E CB -0.198 29.479 29.700 -0.038 0.000 0.761 122 E HN 0.435 nan 8.360 nan 0.000 0.451 123 L N 1.346 122.530 121.223 -0.063 0.000 2.042 123 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 123 L C 2.349 179.178 176.870 -0.068 0.000 1.076 123 L CA 2.238 57.036 54.840 -0.071 0.000 0.749 123 L CB -0.764 41.240 42.059 -0.093 0.000 0.893 123 L HN 0.203 nan 8.230 nan 0.000 0.432 124 A N -0.599 122.178 122.820 -0.073 0.000 1.986 124 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 124 A C 2.310 179.872 177.584 -0.036 0.000 1.171 124 A CA 1.790 53.791 52.037 -0.060 0.000 0.640 124 A CB -1.564 17.399 19.000 -0.061 0.000 0.811 124 A HN 0.568 nan 8.150 nan 0.000 0.451 125 G N -0.997 107.784 108.800 -0.031 0.000 2.404 125 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.214 125 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.214 125 G C 1.618 176.513 174.900 -0.008 0.000 1.189 125 G CA 1.114 46.205 45.100 -0.016 0.000 0.789 125 G HN 0.658 nan 8.290 nan 0.000 0.533 126 V N 1.152 121.054 119.914 -0.019 0.000 2.469 126 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 126 V C 2.579 178.672 176.094 -0.002 0.000 1.064 126 V CA 1.472 63.763 62.300 -0.016 0.000 1.066 126 V CB -0.345 31.454 31.823 -0.041 0.000 0.667 126 V HN 0.270 nan 8.190 nan 0.000 0.461 127 I N 0.233 120.795 120.570 -0.014 0.000 2.094 127 I HA -0.177 3.993 4.170 -0.000 0.000 0.234 127 I C 2.516 178.674 176.117 0.069 0.000 1.063 127 I CA 1.943 63.242 61.300 -0.001 0.000 1.328 127 I CB -1.614 36.359 38.000 -0.046 0.000 1.058 127 I HN 0.327 nan 8.210 nan 0.000 0.400 128 K N 0.478 120.914 120.400 0.059 0.000 2.071 128 K HA -0.255 4.065 4.320 -0.000 0.000 0.217 128 K C 2.215 178.887 176.600 0.120 0.000 1.054 128 K CA 1.903 58.254 56.287 0.107 0.000 0.937 128 K CB -0.344 32.188 32.500 0.053 0.000 0.719 128 K HN 0.291 nan 8.250 nan 0.000 0.454 129 R N 0.637 121.181 120.500 0.074 0.000 2.081 129 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 129 R C 2.484 178.839 176.300 0.092 0.000 1.131 129 R CA 1.303 57.441 56.100 0.064 0.000 0.960 129 R CB -0.412 29.915 30.300 0.044 0.000 0.856 129 R HN 0.204 nan 8.270 nan 0.000 0.436 130 L N -0.670 120.625 121.223 0.119 0.000 2.093 130 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 130 L C 2.308 179.289 176.870 0.185 0.000 1.085 130 L CA 0.979 55.908 54.840 0.149 0.000 0.755 130 L CB -0.406 41.731 42.059 0.130 0.000 0.904 130 L HN 0.462 nan 8.230 nan 0.000 0.435 131 W N 1.115 122.392 121.300 -0.039 0.000 2.611 131 W HA -0.183 4.477 4.660 0.000 0.000 0.251 131 W C 2.095 178.574 176.519 -0.067 0.000 1.265 131 W CA 0.762 58.062 57.345 -0.075 0.000 1.295 131 W CB 0.307 29.710 29.460 -0.095 0.000 1.129 131 W HN 0.140 nan 8.180 nan 0.000 0.630 132 K N 0.349 120.703 120.400 -0.076 0.000 2.370 132 K HA -0.051 4.269 4.320 -0.000 0.000 0.194 132 K C 0.627 177.152 176.600 -0.126 0.000 1.070 132 K CA -0.094 56.082 56.287 -0.186 0.000 0.998 132 K CB -0.173 32.275 32.500 -0.087 0.000 0.911 132 K HN -0.209 nan 8.250 nan 0.000 0.533 133 D N 1.075 121.451 120.400 -0.040 0.000 2.533 133 D HA -0.083 4.557 4.640 -0.000 0.000 0.236 133 D C 0.915 177.186 176.300 -0.048 0.000 1.137 133 D CA 0.385 54.385 54.000 0.000 0.000 0.867 133 D CB 1.423 42.274 40.800 0.085 0.000 1.170 133 D HN 0.303 nan 8.370 nan 0.000 0.474 134 S N 2.879 118.560 115.700 -0.031 0.000 2.370 134 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 134 S C 2.062 176.643 174.600 -0.033 0.000 1.033 134 S CA 1.195 59.371 58.200 -0.041 0.000 1.011 134 S CB -0.666 62.523 63.200 -0.019 0.000 0.852 134 S HN 0.613 nan 8.310 nan 0.000 0.457 135 G N 1.189 109.976 108.800 -0.022 0.000 2.422 135 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 135 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 135 G C 1.443 176.287 174.900 -0.094 0.000 1.146 135 G CA 0.980 46.048 45.100 -0.054 0.000 0.769 135 G HN 0.482 nan 8.290 nan 0.000 0.547 136 V N 0.293 120.142 119.914 -0.108 0.000 2.244 136 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 136 V C 2.966 179.088 176.094 0.047 0.000 1.042 136 V CA 1.869 64.132 62.300 -0.061 0.000 1.006 136 V CB -0.499 31.314 31.823 -0.017 0.000 0.641 136 V HN 0.273 nan 8.190 nan 0.000 0.446 137 Q N -0.159 119.622 119.800 -0.030 0.000 2.133 137 Q HA -0.260 4.080 4.340 -0.000 0.000 0.208 137 Q C 2.373 178.442 176.000 0.115 0.000 0.991 137 Q CA 2.199 57.988 55.803 -0.022 0.000 0.867 137 Q CB -0.717 27.922 28.738 -0.166 0.000 0.911 137 Q HN 0.680 nan 8.270 nan 0.000 0.417 138 A N -0.155 122.693 122.820 0.047 0.000 1.969 138 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 138 A C 2.471 180.101 177.584 0.078 0.000 1.169 138 A CA 1.448 53.512 52.037 0.044 0.000 0.635 138 A CB -1.010 17.998 19.000 0.013 0.000 0.810 138 A HN 0.534 nan 8.150 nan 0.000 0.445 139 C N -1.530 117.832 119.300 0.104 0.000 2.457 139 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 139 C C 2.403 177.575 174.990 0.304 0.000 1.309 139 C CA 0.967 60.080 59.018 0.159 0.000 1.735 139 C CB -1.529 26.258 27.740 0.079 0.000 1.992 139 C HN 0.670 nan 8.230 nan 0.000 0.493 140 F N 2.568 122.629 119.950 0.184 0.000 2.171 140 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 140 F C 2.021 177.900 175.800 0.131 0.000 1.090 140 F CA 1.934 60.078 58.000 0.240 0.000 1.293 140 F CB -0.709 38.456 39.000 0.276 0.000 1.013 140 F HN 0.254 nan 8.300 nan 0.000 0.486 141 N N 0.662 119.284 118.700 -0.131 0.000 2.459 141 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 141 N C 0.995 176.384 175.510 -0.202 0.000 1.046 141 N CA 0.672 53.569 53.050 -0.255 0.000 0.904 141 N CB -0.225 38.216 38.487 -0.077 0.000 0.964 141 N HN 0.448 nan 8.380 nan 0.000 0.444 142 R N 0.470 120.911 120.500 -0.097 0.000 2.552 142 R HA 0.142 4.482 4.340 -0.000 0.000 0.314 142 R C 1.627 177.807 176.300 -0.199 0.000 1.041 142 R CA -0.040 56.017 56.100 -0.073 0.000 1.076 142 R CB 0.188 30.517 30.300 0.048 0.000 1.290 142 R HN 0.160 nan 8.270 nan 0.000 0.563 143 S N 1.927 117.374 115.700 -0.422 0.000 2.400 143 S HA -0.326 4.144 4.470 -0.000 0.000 0.234 143 S C 1.995 176.133 174.600 -0.770 0.000 1.049 143 S CA 1.614 59.254 58.200 -0.935 0.000 1.039 143 S CB -0.362 62.455 63.200 -0.637 0.000 0.856 143 S HN 0.545 nan 8.310 nan 0.000 0.465 144 R N 1.210 121.460 120.500 -0.417 0.000 2.261 144 R HA -0.072 4.268 4.340 -0.000 0.000 0.236 144 R C 1.827 177.999 176.300 -0.213 0.000 1.141 144 R CA 1.708 57.635 56.100 -0.288 0.000 1.001 144 R CB -0.460 29.705 30.300 -0.224 0.000 0.866 144 R HN 0.417 nan 8.270 nan 0.000 0.468 145 E N 0.256 120.342 120.200 -0.190 0.000 2.208 145 E HA -0.027 4.322 4.350 -0.000 0.000 0.193 145 E C -0.151 176.506 176.600 0.094 0.000 0.988 145 E CA 1.104 57.502 56.400 -0.002 0.000 0.828 145 E CB 0.065 29.840 29.700 0.124 0.000 0.763 145 E HN 0.651 nan 8.360 nan 0.000 0.478 146 Y N -3.274 117.020 120.300 -0.009 0.000 2.965 146 Y HA 0.608 5.158 4.550 -0.000 0.000 0.310 146 Y C -0.623 175.283 175.900 0.009 0.000 1.480 146 Y CA -1.425 56.679 58.100 0.007 0.000 1.094 146 Y CB 0.429 38.901 38.460 0.021 0.000 1.377 146 Y HN -0.443 nan 8.280 nan 0.000 0.514 147 Q N 1.646 121.602 119.800 0.260 0.000 2.303 147 Q HA 0.540 4.880 4.340 -0.000 0.000 0.257 147 Q C -1.696 174.426 176.000 0.204 0.000 0.941 147 Q CA -0.417 55.469 55.803 0.137 0.000 0.931 147 Q CB 1.974 30.790 28.738 0.129 0.000 1.215 147 Q HN 0.727 nan 8.270 nan 0.000 0.437 148 L N 2.766 124.030 121.223 0.069 0.000 2.493 148 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 148 L C -0.810 176.105 176.870 0.076 0.000 0.954 148 L CA -0.232 54.681 54.840 0.121 0.000 0.844 148 L CB 1.930 44.057 42.059 0.113 0.000 1.302 148 L HN 0.552 nan 8.230 nan 0.000 0.405 149 N N 2.602 121.362 118.700 0.101 0.000 2.395 149 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 149 N C -0.361 175.193 175.510 0.073 0.000 1.246 149 N CA 0.342 53.439 53.050 0.079 0.000 0.879 149 N CB 0.684 39.231 38.487 0.100 0.000 1.098 149 N HN 0.673 nan 8.380 nan 0.000 0.444 150 D N -0.127 120.295 120.400 0.037 0.000 2.277 150 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 150 D C 0.790 177.101 176.300 0.018 0.000 0.962 150 D CA 0.869 54.885 54.000 0.027 0.000 0.865 150 D CB 0.173 40.971 40.800 -0.004 0.000 0.939 150 D HN 0.310 nan 8.370 nan 0.000 0.510 151 S N 0.111 115.797 115.700 -0.023 0.000 2.650 151 S HA 0.190 4.660 4.470 -0.000 0.000 0.219 151 S C 1.841 176.430 174.600 -0.019 0.000 0.960 151 S CA 0.152 58.270 58.200 -0.136 0.000 0.925 151 S CB 0.071 63.071 63.200 -0.334 0.000 0.775 151 S HN 0.322 nan 8.310 nan 0.000 0.525 152 A N 2.591 125.459 122.820 0.080 0.000 1.852 152 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 152 A C 2.417 179.931 177.584 -0.116 0.000 1.215 152 A CA 1.992 54.058 52.037 0.049 0.000 0.641 152 A CB -1.493 17.603 19.000 0.160 0.000 0.838 152 A HN 0.569 nan 8.150 nan 0.000 0.450 153 A N -1.775 121.038 122.820 -0.012 0.000 1.892 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 153 A C 2.145 179.712 177.584 -0.028 0.000 1.188 153 A CA 2.058 54.062 52.037 -0.056 0.000 0.631 153 A CB -1.069 18.097 19.000 0.276 0.000 0.822 153 A HN 0.921 nan 8.150 nan 0.000 0.447 154 Y N -0.682 119.542 120.300 -0.126 0.000 2.040 154 Y HA -0.365 4.185 4.550 -0.000 0.000 0.275 154 Y C 2.254 178.039 175.900 -0.192 0.000 1.171 154 Y CA 2.468 60.449 58.100 -0.198 0.000 1.123 154 Y CB -0.632 37.607 38.460 -0.367 0.000 0.963 154 Y HN 0.381 nan 8.280 nan 0.000 0.493 155 Y N 0.020 120.324 120.300 0.006 0.000 2.089 155 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 155 Y C 2.559 178.265 175.900 -0.324 0.000 1.139 155 Y CA 1.643 59.653 58.100 -0.151 0.000 1.123 155 Y CB -1.155 37.276 38.460 -0.047 0.000 0.980 155 Y HN 0.137 nan 8.280 nan 0.000 0.493 156 L N -0.050 120.975 121.223 -0.330 0.000 2.043 156 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 156 L C 1.583 178.205 176.870 -0.413 0.000 1.075 156 L CA 1.587 55.965 54.840 -0.769 0.000 0.752 156 L CB -0.625 40.237 42.059 -1.994 0.000 0.891 156 L HN 0.276 nan 8.230 nan 0.000 0.432 157 N N -0.647 117.994 118.700 -0.099 0.000 2.515 157 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 157 N C 0.575 176.056 175.510 -0.049 0.000 1.182 157 N CA 0.762 53.899 53.050 0.146 0.000 0.879 157 N CB 0.027 38.605 38.487 0.151 0.000 0.984 157 N HN 0.353 nan 8.380 nan 0.000 0.453 158 D N -0.132 120.177 120.400 -0.151 0.000 2.562 158 D HA 0.032 4.671 4.640 -0.000 0.000 0.246 158 D C 1.538 177.738 176.300 -0.166 0.000 1.347 158 D CA -0.267 53.619 54.000 -0.191 0.000 0.800 158 D CB 0.714 41.308 40.800 -0.342 0.000 1.111 158 D HN 0.004 nan 8.370 nan 0.000 0.508 159 L N 0.926 122.070 121.223 -0.132 0.000 2.129 159 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 159 L C 1.370 178.174 176.870 -0.110 0.000 1.087 159 L CA 1.859 56.624 54.840 -0.125 0.000 0.757 159 L CB -0.263 41.732 42.059 -0.105 0.000 0.896 159 L HN 0.054 nan 8.230 nan 0.000 0.434 160 D N -0.394 119.957 120.400 -0.082 0.000 2.081 160 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 160 D C 2.096 178.335 176.300 -0.101 0.000 0.986 160 D CA 1.009 54.968 54.000 -0.068 0.000 0.837 160 D CB -0.217 40.557 40.800 -0.044 0.000 0.985 160 D HN 0.226 nan 8.370 nan 0.000 0.448 161 R N 0.926 121.356 120.500 -0.118 0.000 2.170 161 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 161 R C 2.004 178.125 176.300 -0.299 0.000 1.145 161 R CA 0.662 56.681 56.100 -0.135 0.000 0.984 161 R CB -0.258 29.976 30.300 -0.109 0.000 0.869 161 R HN 0.223 nan 8.270 nan 0.000 0.455 162 I N 0.247 120.566 120.570 -0.419 0.000 2.235 162 I HA -0.085 4.085 4.170 -0.000 0.000 0.241 162 I C 2.350 178.254 176.117 -0.355 0.000 1.085 162 I CA 1.177 61.991 61.300 -0.809 0.000 1.378 162 I CB -1.614 36.065 38.000 -0.534 0.000 1.076 162 I HN 0.070 nan 8.210 nan 0.000 0.415 163 A N 0.232 122.984 122.820 -0.113 0.000 2.216 163 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 163 A C 1.300 178.889 177.584 0.008 0.000 1.160 163 A CA 0.258 52.288 52.037 -0.013 0.000 0.725 163 A CB -0.838 18.130 19.000 -0.053 0.000 0.784 163 A HN 0.457 nan 8.150 nan 0.000 0.472 164 Q N 0.746 120.548 119.800 0.003 0.000 2.308 164 Q HA 0.019 4.359 4.340 -0.000 0.000 0.313 164 Q C -1.286 174.781 176.000 0.111 0.000 1.075 164 Q CA -0.969 54.863 55.803 0.049 0.000 0.995 164 Q CB 0.623 29.400 28.738 0.064 0.000 1.107 164 Q HN 0.293 nan 8.270 nan 0.000 0.380 165 P HA -0.168 nan 4.420 nan 0.000 0.223 165 P C -0.301 177.060 177.300 0.101 0.000 1.144 165 P CA 1.187 64.327 63.100 0.067 0.000 0.783 165 P CB 0.355 32.072 31.700 0.030 0.000 0.771 166 N N -1.054 117.715 118.700 0.115 0.000 2.699 166 N HA 0.075 4.815 4.740 -0.000 0.000 0.317 166 N C -0.976 174.636 175.510 0.171 0.000 1.661 166 N CA -0.718 52.398 53.050 0.111 0.000 0.979 166 N CB -0.563 37.967 38.487 0.071 0.000 1.329 166 N HN 0.061 nan 8.380 nan 0.000 0.497 167 Y N 0.969 121.310 120.300 0.070 0.000 2.393 167 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 167 Y C -0.712 175.216 175.900 0.046 0.000 1.029 167 Y CA -0.710 57.429 58.100 0.066 0.000 1.239 167 Y CB 0.408 38.935 38.460 0.110 0.000 1.170 167 Y HN 0.056 nan 8.280 nan 0.000 0.515 168 I N 9.996 130.458 120.570 -0.180 0.000 2.428 168 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 168 I C -2.102 173.730 176.117 -0.474 0.000 1.040 168 I CA -2.762 58.341 61.300 -0.329 0.000 1.171 168 I CB 0.941 38.886 38.000 -0.093 0.000 1.312 168 I HN 0.513 nan 8.210 nan 0.000 0.470 169 P HA 0.012 nan 4.420 nan 0.000 0.264 169 P C -0.120 177.121 177.300 -0.097 0.000 1.183 169 P CA 0.081 62.901 63.100 -0.467 0.000 0.763 169 P CB 0.357 31.798 31.700 -0.433 0.000 0.807 170 T N 2.713 117.302 114.554 0.059 0.000 2.882 170 T HA 0.061 4.411 4.350 -0.000 0.000 0.287 170 T C 1.730 176.403 174.700 -0.045 0.000 1.014 170 T CA -0.404 61.714 62.100 0.030 0.000 1.049 170 T CB 0.549 69.466 68.868 0.082 0.000 1.001 170 T HN 0.398 nan 8.240 nan 0.000 0.525 171 Q N 0.471 120.230 119.800 -0.068 0.000 2.112 171 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 171 Q C 2.315 178.190 176.000 -0.207 0.000 0.987 171 Q CA 1.687 57.394 55.803 -0.159 0.000 0.858 171 Q CB -0.176 28.509 28.738 -0.089 0.000 0.905 171 Q HN 0.553 nan 8.270 nan 0.000 0.420 172 Q N 1.205 120.940 119.800 -0.108 0.000 2.096 172 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 172 Q C 1.398 177.310 176.000 -0.147 0.000 0.982 172 Q CA 1.846 57.576 55.803 -0.122 0.000 0.850 172 Q CB -0.151 28.583 28.738 -0.006 0.000 0.901 172 Q HN 0.351 nan 8.270 nan 0.000 0.422 173 D N -0.950 119.467 120.400 0.027 0.000 2.144 173 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 173 D C 1.841 178.123 176.300 -0.029 0.000 0.984 173 D CA 1.380 55.490 54.000 0.183 0.000 0.834 173 D CB 0.085 41.085 40.800 0.333 0.000 0.955 173 D HN 0.189 nan 8.370 nan 0.000 0.465 174 V N 1.424 121.172 119.914 -0.275 0.000 2.307 174 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 174 V C 2.702 178.474 176.094 -0.537 0.000 1.045 174 V CA 1.028 62.947 62.300 -0.635 0.000 1.024 174 V CB -0.434 30.768 31.823 -1.035 0.000 0.651 174 V HN 0.165 nan 8.190 nan 0.000 0.449 175 L N -0.585 120.369 121.223 -0.448 0.000 2.079 175 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 175 L C 2.537 179.222 176.870 -0.308 0.000 1.081 175 L CA 1.561 56.184 54.840 -0.361 0.000 0.752 175 L CB -0.402 41.472 42.059 -0.307 0.000 0.896 175 L HN 0.205 nan 8.230 nan 0.000 0.433 176 R N -0.378 119.913 120.500 -0.350 0.000 2.313 176 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 176 R C 0.680 176.907 176.300 -0.122 0.000 0.958 176 R CA 0.232 56.090 56.100 -0.404 0.000 1.047 176 R CB -0.266 29.461 30.300 -0.956 0.000 0.955 176 R HN 0.386 nan 8.270 nan 0.000 0.481 177 T N -1.314 113.233 114.554 -0.012 0.000 2.899 177 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 177 T C 0.037 174.769 174.700 0.054 0.000 1.033 177 T CA -0.804 61.364 62.100 0.114 0.000 1.084 177 T CB 1.463 70.381 68.868 0.085 0.000 0.979 177 T HN -0.055 nan 8.240 nan 0.000 0.532 178 R N 0.956 121.511 120.500 0.091 0.000 2.480 178 R HA 0.673 5.013 4.340 -0.000 0.000 0.306 178 R C -1.644 174.694 176.300 0.063 0.000 0.958 178 R CA -1.145 54.991 56.100 0.060 0.000 0.861 178 R CB 1.137 31.474 30.300 0.062 0.000 1.171 178 R HN 0.825 nan 8.270 nan 0.000 0.445 179 V N 1.957 121.903 119.914 0.053 0.000 2.737 179 V HA 0.635 4.755 4.120 -0.000 0.000 0.298 179 V C -0.888 175.229 176.094 0.039 0.000 1.163 179 V CA -0.085 62.245 62.300 0.050 0.000 0.925 179 V CB 1.333 33.194 31.823 0.064 0.000 1.037 179 V HN 1.058 nan 8.190 nan 0.000 0.433 180 K N 3.175 123.594 120.400 0.031 0.000 2.511 180 K HA 0.464 4.784 4.320 -0.000 0.000 0.280 180 K C 0.280 176.892 176.600 0.021 0.000 1.008 180 K CA 0.900 57.201 56.287 0.024 0.000 1.050 180 K CB -0.258 32.254 32.500 0.021 0.000 0.889 180 K HN 1.082 nan 8.250 nan 0.000 0.484 181 T N 2.349 116.914 114.554 0.018 0.000 2.856 181 T HA 0.496 4.846 4.350 -0.000 0.000 0.292 181 T C 0.616 175.317 174.700 0.002 0.000 0.980 181 T CA 0.199 62.309 62.100 0.017 0.000 1.091 181 T CB 0.837 69.717 68.868 0.020 0.000 0.936 181 T HN 0.877 nan 8.240 nan 0.000 0.503 182 T N -0.313 114.237 114.554 -0.006 0.000 2.924 182 T HA 0.771 5.121 4.350 -0.000 0.000 0.291 182 T C 0.708 175.377 174.700 -0.052 0.000 1.045 182 T CA -0.132 61.948 62.100 -0.033 0.000 1.015 182 T CB 1.522 70.373 68.868 -0.029 0.000 1.103 182 T HN 1.032 nan 8.240 nan 0.000 0.496 183 G N 1.250 109.982 108.800 -0.113 0.000 2.578 183 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.275 183 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.275 183 G C -0.448 174.391 174.900 -0.103 0.000 1.271 183 G CA 0.149 45.154 45.100 -0.159 0.000 0.941 183 G HN 1.133 nan 8.290 nan 0.000 0.564 184 I N 0.131 120.683 120.570 -0.031 0.000 2.389 184 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 184 I C 0.327 176.539 176.117 0.158 0.000 0.999 184 I CA -0.907 60.457 61.300 0.106 0.000 1.129 184 I CB 1.802 39.926 38.000 0.207 0.000 1.288 184 I HN 0.346 nan 8.210 nan 0.000 0.444 185 V N 5.834 125.840 119.914 0.154 0.000 2.607 185 V HA 0.310 4.430 4.120 -0.000 0.000 0.289 185 V C 0.059 176.240 176.094 0.145 0.000 1.053 185 V CA -0.292 62.083 62.300 0.125 0.000 0.996 185 V CB 1.610 33.481 31.823 0.080 0.000 0.995 185 V HN 0.757 nan 8.190 nan 0.000 0.476 186 E N 2.192 122.442 120.200 0.083 0.000 2.272 186 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 186 E C -1.445 175.092 176.600 -0.106 0.000 0.877 186 E CA -0.500 55.845 56.400 -0.093 0.000 0.755 186 E CB 2.159 31.888 29.700 0.047 0.000 1.192 186 E HN 0.719 nan 8.360 nan 0.000 0.422 187 T N 2.848 117.231 114.554 -0.285 0.000 2.921 187 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 187 T C -1.361 173.180 174.700 -0.265 0.000 1.013 187 T CA -0.758 61.284 62.100 -0.096 0.000 0.990 187 T CB 0.896 69.778 68.868 0.022 0.000 1.023 187 T HN 0.400 nan 8.240 nan 0.000 0.447 188 H N 1.947 121.017 119.070 -0.001 0.000 2.524 188 H HA 0.755 5.311 4.556 -0.000 0.000 0.353 188 H C -0.650 174.753 175.328 0.124 0.000 1.136 188 H CA -0.829 55.200 56.048 -0.032 0.000 1.193 188 H CB 1.126 30.892 29.762 0.006 0.000 1.558 188 H HN 0.681 nan 8.280 nan 0.000 0.515 189 F N -1.600 118.440 119.950 0.150 0.000 2.672 189 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 189 F C -1.289 174.583 175.800 0.120 0.000 1.113 189 F CA -0.975 57.073 58.000 0.080 0.000 0.996 189 F CB 0.761 39.734 39.000 -0.046 0.000 1.286 189 F HN 0.336 nan 8.300 nan 0.000 0.441 190 T N 3.620 118.346 114.554 0.287 0.000 2.829 190 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 190 T C -1.677 173.224 174.700 0.334 0.000 0.990 190 T CA -0.272 61.899 62.100 0.118 0.000 1.028 190 T CB 1.225 70.020 68.868 -0.122 0.000 0.951 190 T HN 0.686 nan 8.240 nan 0.000 0.460 191 F N 2.477 122.518 119.950 0.150 0.000 2.639 191 F HA 0.370 4.897 4.527 -0.000 0.000 0.326 191 F C -0.176 175.738 175.800 0.190 0.000 1.150 191 F CA -1.377 56.703 58.000 0.134 0.000 1.057 191 F CB 1.097 40.024 39.000 -0.121 0.000 1.300 191 F HN 0.633 nan 8.300 nan 0.000 0.486 192 K N 4.906 125.129 120.400 -0.295 0.000 3.071 192 K HA -0.216 4.104 4.320 -0.000 0.000 0.265 192 K C -0.319 176.207 176.600 -0.123 0.000 1.060 192 K CA 1.175 57.271 56.287 -0.319 0.000 0.767 192 K CB -1.112 31.045 32.500 -0.571 0.000 1.241 192 K HN 0.901 nan 8.250 nan 0.000 0.486 193 D N -1.465 118.899 120.400 -0.059 0.000 3.059 193 D HA -0.217 4.423 4.640 -0.000 0.000 0.220 193 D C -0.166 176.096 176.300 -0.064 0.000 1.169 193 D CA 1.330 55.300 54.000 -0.049 0.000 0.902 193 D CB -0.795 39.992 40.800 -0.022 0.000 1.116 193 D HN 0.417 nan 8.370 nan 0.000 0.417 194 L N 0.653 121.838 121.223 -0.065 0.000 2.329 194 L HA 0.290 4.630 4.340 -0.000 0.000 0.279 194 L C 0.473 177.276 176.870 -0.111 0.000 1.014 194 L CA -0.641 54.141 54.840 -0.096 0.000 0.814 194 L CB 1.590 43.554 42.059 -0.158 0.000 1.257 194 L HN -0.029 nan 8.230 nan 0.000 0.424 195 H N 4.048 123.066 119.070 -0.087 0.000 2.640 195 H HA 0.259 4.815 4.556 -0.000 0.000 0.297 195 H C -0.902 174.311 175.328 -0.192 0.000 1.073 195 H CA -0.189 55.835 56.048 -0.041 0.000 1.305 195 H CB 0.862 30.613 29.762 -0.019 0.000 1.404 195 H HN 0.271 nan 8.280 nan 0.000 0.459 196 F N 2.229 122.011 119.950 -0.281 0.000 2.399 196 F HA 0.293 4.820 4.527 -0.000 0.000 0.334 196 F C 0.646 176.101 175.800 -0.574 0.000 1.097 196 F CA -0.397 57.280 58.000 -0.537 0.000 1.076 196 F CB 1.311 39.570 39.000 -1.235 0.000 1.162 196 F HN 0.209 nan 8.300 nan 0.000 0.495 197 K N 4.116 124.342 120.400 -0.291 0.000 2.535 197 K HA 0.448 4.768 4.320 -0.000 0.000 0.253 197 K C -1.103 175.164 176.600 -0.555 0.000 0.953 197 K CA -0.523 55.434 56.287 -0.551 0.000 0.863 197 K CB 1.720 34.040 32.500 -0.299 0.000 1.111 197 K HN 0.638 nan 8.250 nan 0.000 0.431 198 M N 4.481 123.668 119.600 -0.690 0.000 2.311 198 M HA 0.482 4.962 4.480 -0.000 0.000 0.325 198 M C -1.650 174.262 176.300 -0.647 0.000 1.061 198 M CA -0.630 54.411 55.300 -0.432 0.000 0.957 198 M CB 0.775 33.303 32.600 -0.120 0.000 1.646 198 M HN 0.418 nan 8.290 nan 0.000 0.434 199 F N 2.122 122.011 119.950 -0.101 0.000 2.508 199 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 199 F C -0.290 175.456 175.800 -0.090 0.000 1.090 199 F CA -0.673 57.274 58.000 -0.089 0.000 0.945 199 F CB 1.478 40.354 39.000 -0.207 0.000 1.156 199 F HN 0.427 nan 8.300 nan 0.000 0.463 200 D N 1.988 122.486 120.400 0.162 0.000 2.620 200 D HA 0.418 5.058 4.640 -0.000 0.000 0.252 200 D C -1.293 175.087 176.300 0.133 0.000 1.207 200 D CA -0.278 53.776 54.000 0.090 0.000 0.884 200 D CB 1.823 42.650 40.800 0.046 0.000 1.262 200 D HN 0.204 nan 8.370 nan 0.000 0.552 201 V N 3.085 123.076 119.914 0.127 0.000 2.546 201 V HA 0.718 4.838 4.120 -0.000 0.000 0.284 201 V C 1.339 177.469 176.094 0.061 0.000 1.050 201 V CA -0.247 62.138 62.300 0.141 0.000 0.981 201 V CB 1.329 33.287 31.823 0.225 0.000 0.990 201 V HN 0.618 nan 8.190 nan 0.000 0.474 208 R N 1.876 122.448 120.500 0.120 0.000 2.248 208 R HA 0.488 4.828 4.340 -0.000 0.000 0.337 208 R C 0.216 176.644 176.300 0.213 0.000 1.085 208 R CA -0.534 55.675 56.100 0.181 0.000 0.934 208 R CB 0.441 30.827 30.300 0.142 0.000 1.034 208 R HN 0.702 nan 8.270 nan 0.000 0.465 209 K N 4.414 124.982 120.400 0.280 0.000 2.868 209 K HA -0.037 4.283 4.320 -0.000 0.000 0.217 209 K C 1.082 177.806 176.600 0.207 0.000 1.712 209 K CA 0.415 56.833 56.287 0.218 0.000 1.134 209 K CB -0.354 32.250 32.500 0.174 0.000 2.040 209 K HN 0.445 nan 8.250 nan 0.000 0.487 210 K N -0.106 120.383 120.400 0.148 0.000 2.444 210 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 210 K C 0.952 177.453 176.600 -0.164 0.000 1.024 210 K CA 0.222 56.498 56.287 -0.018 0.000 1.077 210 K CB -0.253 32.137 32.500 -0.183 0.000 0.833 210 K HN 0.154 nan 8.250 nan 0.000 0.517 211 W N 1.703 123.050 121.300 0.079 0.000 2.863 211 W HA 0.208 4.868 4.660 -0.000 0.000 0.258 211 W C 1.625 178.267 176.519 0.204 0.000 1.298 211 W CA -0.173 57.221 57.345 0.082 0.000 1.451 211 W CB 0.014 29.530 29.460 0.093 0.000 1.107 211 W HN 0.107 nan 8.180 nan 0.000 0.641 212 I N -2.479 118.286 120.570 0.325 0.000 2.546 212 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 212 I C 1.845 178.130 176.117 0.281 0.000 1.163 212 I CA 1.571 63.045 61.300 0.289 0.000 1.457 212 I CB -0.715 37.333 38.000 0.081 0.000 1.092 212 I HN 0.038 nan 8.210 nan 0.000 0.434 213 H N 0.328 119.494 119.070 0.161 0.000 2.548 213 H HA 0.132 4.688 4.556 -0.000 0.000 0.265 213 H C 1.388 176.583 175.328 -0.220 0.000 0.969 213 H CA 0.410 56.315 56.048 -0.239 0.000 1.155 213 H CB 0.203 29.591 29.762 -0.624 0.000 1.394 213 H HN 0.427 nan 8.280 nan 0.000 0.570 214 C N 1.938 121.230 119.300 -0.014 0.000 2.313 214 C HA 0.194 4.654 4.460 -0.000 0.000 0.369 214 C C -0.102 174.683 174.990 -0.341 0.000 1.303 214 C CA -0.168 58.713 59.018 -0.227 0.000 1.666 214 C CB -2.714 24.796 27.740 -0.383 0.000 1.793 214 C HN 0.074 nan 8.230 nan 0.000 0.590 215 F N 0.366 120.434 119.950 0.196 0.000 2.563 215 F HA 0.524 5.051 4.527 0.000 0.000 0.316 215 F C 0.066 176.075 175.800 0.347 0.000 1.076 215 F CA -0.703 57.410 58.000 0.187 0.000 0.921 215 F CB 1.175 40.258 39.000 0.138 0.000 1.209 215 F HN 0.013 nan 8.300 nan 0.000 0.462 216 E N -0.147 120.263 120.200 0.351 0.000 2.244 216 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 216 E C 0.194 176.873 176.600 0.133 0.000 0.914 216 E CA -0.416 56.109 56.400 0.209 0.000 0.794 216 E CB 1.774 31.551 29.700 0.129 0.000 1.210 216 E HN 0.864 nan 8.360 nan 0.000 0.414 217 G N 1.805 110.609 108.800 0.007 0.000 2.390 217 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.299 217 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.299 217 G C 0.116 175.050 174.900 0.058 0.000 1.002 217 G CA 0.397 45.497 45.100 -0.000 0.000 0.979 217 G HN 0.331 nan 8.290 nan 0.000 0.513 218 V N 0.769 120.751 119.914 0.114 0.000 2.425 218 V HA 0.101 4.221 4.120 -0.000 0.000 0.276 218 V C 1.934 178.068 176.094 0.066 0.000 1.017 218 V CA 1.041 63.424 62.300 0.138 0.000 1.062 218 V CB 0.548 32.517 31.823 0.245 0.000 0.997 218 V HN 0.535 nan 8.190 nan 0.000 0.476 219 T N 3.669 118.238 114.554 0.025 0.000 2.777 219 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 219 T C 0.653 175.336 174.700 -0.028 0.000 1.040 219 T CA 1.411 63.497 62.100 -0.022 0.000 1.141 219 T CB 0.127 68.954 68.868 -0.068 0.000 0.868 219 T HN 0.882 nan 8.240 nan 0.000 0.444 220 A N -0.088 122.718 122.820 -0.023 0.000 2.594 220 A HA 0.719 5.039 4.320 -0.000 0.000 0.295 220 A C -1.588 175.954 177.584 -0.071 0.000 1.071 220 A CA -0.764 51.245 52.037 -0.046 0.000 0.685 220 A CB 1.180 20.144 19.000 -0.059 0.000 1.285 220 A HN 0.287 nan 8.150 nan 0.000 0.405 221 I N 1.665 122.176 120.570 -0.100 0.000 2.378 221 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 221 I C -0.835 175.230 176.117 -0.087 0.000 0.992 221 I CA -0.398 60.824 61.300 -0.131 0.000 1.154 221 I CB 1.607 39.484 38.000 -0.205 0.000 1.315 221 I HN 0.493 nan 8.210 nan 0.000 0.448 222 I N 6.766 127.249 120.570 -0.145 0.000 2.337 222 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 222 I C -0.657 175.340 176.117 -0.200 0.000 1.041 222 I CA -0.447 60.664 61.300 -0.314 0.000 1.199 222 I CB 0.795 38.485 38.000 -0.516 0.000 1.370 222 I HN 0.397 nan 8.210 nan 0.000 0.470 223 F N 7.047 126.883 119.950 -0.189 0.000 2.411 223 F HA 0.372 4.899 4.527 -0.000 0.000 0.355 223 F C 0.151 175.881 175.800 -0.116 0.000 1.117 223 F CA -0.382 57.576 58.000 -0.069 0.000 1.139 223 F CB 0.456 39.532 39.000 0.126 0.000 1.120 223 F HN 0.361 nan 8.300 nan 0.000 0.493 224 C N 5.713 124.661 119.300 -0.587 0.000 2.365 224 C HA 0.756 5.216 4.460 -0.000 0.000 0.351 224 C C -0.286 174.443 174.990 -0.436 0.000 1.240 224 C CA -0.916 57.899 59.018 -0.338 0.000 2.062 224 C CB 0.753 28.372 27.740 -0.202 0.000 2.387 224 C HN 0.589 nan 8.230 nan 0.000 0.537 225 V N 2.540 122.309 119.914 -0.242 0.000 2.577 225 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 225 V C 0.218 176.221 176.094 -0.152 0.000 1.042 225 V CA -0.406 61.766 62.300 -0.214 0.000 0.872 225 V CB 1.721 33.276 31.823 -0.447 0.000 0.998 225 V HN 1.028 nan 8.190 nan 0.000 0.423 226 A N 4.902 127.679 122.820 -0.071 0.000 2.671 226 A HA 0.477 4.797 4.320 -0.000 0.000 0.306 226 A C 1.137 178.729 177.584 0.012 0.000 1.473 226 A CA -0.198 51.824 52.037 -0.024 0.000 1.155 226 A CB -0.233 18.766 19.000 -0.001 0.000 1.123 226 A HN 0.935 nan 8.150 nan 0.000 0.545 227 L N 2.132 123.342 121.223 -0.022 0.000 2.051 227 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 227 L C 2.666 179.722 176.870 0.309 0.000 1.076 227 L CA 2.030 56.857 54.840 -0.022 0.000 0.758 227 L CB -0.299 41.614 42.059 -0.243 0.000 0.890 227 L HN 0.837 nan 8.230 nan 0.000 0.433 228 S N -1.911 113.979 115.700 0.316 0.000 2.653 228 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 228 S C 1.054 175.713 174.600 0.098 0.000 0.970 228 S CA 0.633 59.028 58.200 0.324 0.000 0.947 228 S CB -0.336 62.981 63.200 0.195 0.000 0.771 228 S HN 0.359 nan 8.310 nan 0.000 0.538 229 D N 1.224 121.687 120.400 0.105 0.000 2.348 229 D HA 0.052 4.691 4.640 -0.000 0.000 0.211 229 D C 1.488 177.762 176.300 -0.043 0.000 0.998 229 D CA 0.391 54.391 54.000 -0.000 0.000 0.873 229 D CB -0.414 40.403 40.800 0.028 0.000 0.925 229 D HN 0.753 nan 8.370 nan 0.000 0.524 230 Y N 1.517 121.842 120.300 0.042 0.000 2.228 230 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 230 Y C 1.035 176.914 175.900 -0.036 0.000 1.178 230 Y CA 1.390 59.483 58.100 -0.010 0.000 1.202 230 Y CB -0.927 37.590 38.460 0.096 0.000 0.974 230 Y HN -0.099 nan 8.280 nan 0.000 0.527 231 D N 0.874 120.828 120.400 -0.743 0.000 2.434 231 D HA 0.272 4.912 4.640 -0.000 0.000 0.232 231 D C -0.105 176.040 176.300 -0.258 0.000 1.166 231 D CA 0.154 53.870 54.000 -0.474 0.000 0.830 231 D CB -0.597 39.823 40.800 -0.633 0.000 0.960 231 D HN 0.592 nan 8.370 nan 0.000 0.497 236 E N 1.032 121.256 120.200 0.040 0.000 2.263 236 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 236 E C -1.895 174.729 176.600 0.039 0.000 0.884 236 E CA -0.497 55.927 56.400 0.040 0.000 0.766 236 E CB 1.793 31.517 29.700 0.040 0.000 1.196 236 E HN 0.344 nan 8.360 nan 0.000 0.416 237 D N 3.502 123.924 120.400 0.037 0.000 2.662 237 D HA 0.070 4.710 4.640 -0.000 0.000 0.228 237 D C 0.745 177.066 176.300 0.035 0.000 1.090 237 D CA 0.471 54.492 54.000 0.035 0.000 1.118 237 D CB 0.087 40.907 40.800 0.033 0.000 1.129 237 D HN 0.658 nan 8.370 nan 0.000 0.472 238 E N 0.706 120.928 120.200 0.037 0.000 2.067 238 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 238 E C 1.632 178.253 176.600 0.034 0.000 0.950 238 E CA 1.010 57.431 56.400 0.035 0.000 0.872 238 E CB -0.505 29.217 29.700 0.037 0.000 0.877 238 E HN 0.423 nan 8.360 nan 0.000 0.470 239 E N 0.074 120.298 120.200 0.039 0.000 2.625 239 E HA 0.561 4.911 4.350 -0.000 0.000 0.185 239 E C 1.304 177.930 176.600 0.043 0.000 1.085 239 E CA 0.626 57.048 56.400 0.035 0.000 1.137 239 E CB -0.135 29.585 29.700 0.034 0.000 1.687 239 E HN 0.699 nan 8.360 nan 0.000 0.512 240 M N 1.016 120.654 119.600 0.064 0.000 2.705 240 M HA 0.514 4.994 4.480 -0.000 0.000 0.311 240 M C -0.141 176.244 176.300 0.141 0.000 1.214 240 M CA -1.039 54.329 55.300 0.113 0.000 0.920 240 M CB 1.827 34.496 32.600 0.116 0.000 1.687 240 M HN 0.383 nan 8.290 nan 0.000 0.481 241 N N 1.043 119.864 118.700 0.201 0.000 2.445 241 N HA 0.234 4.974 4.740 -0.000 0.000 0.264 241 N C 0.083 175.613 175.510 0.034 0.000 1.227 241 N CA -0.536 52.558 53.050 0.075 0.000 0.963 241 N CB 1.242 39.734 38.487 0.008 0.000 1.188 241 N HN 0.791 nan 8.380 nan 0.000 0.491 242 R N -0.257 120.249 120.500 0.010 0.000 2.159 242 R HA -0.194 4.146 4.340 -0.000 0.000 0.249 242 R C 2.098 178.418 176.300 0.035 0.000 1.136 242 R CA 1.869 57.986 56.100 0.029 0.000 0.951 242 R CB -0.449 29.862 30.300 0.017 0.000 0.876 242 R HN 0.630 nan 8.270 nan 0.000 0.440 243 M N -0.058 119.514 119.600 -0.047 0.000 2.089 243 M HA -0.199 4.281 4.480 -0.000 0.000 0.257 243 M C 2.163 178.434 176.300 -0.048 0.000 1.071 243 M CA 1.774 57.053 55.300 -0.035 0.000 1.096 243 M CB -1.057 31.424 32.600 -0.198 0.000 1.330 243 M HN 0.285 nan 8.290 nan 0.000 0.403 244 H N -1.213 117.875 119.070 0.030 0.000 2.423 244 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 244 H C 2.033 177.390 175.328 0.049 0.000 1.075 244 H CA 1.369 57.423 56.048 0.010 0.000 1.342 244 H CB -0.407 29.349 29.762 -0.009 0.000 1.395 244 H HN 0.356 nan 8.280 nan 0.000 0.530 245 E N 0.787 121.089 120.200 0.170 0.000 2.031 245 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 245 E C 2.604 179.325 176.600 0.201 0.000 0.994 245 E CA 1.364 57.858 56.400 0.157 0.000 0.800 245 E CB -0.191 29.586 29.700 0.129 0.000 0.752 245 E HN 0.176 nan 8.360 nan 0.000 0.447 246 S N -0.829 115.021 115.700 0.250 0.000 2.365 246 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 246 S C 2.003 176.865 174.600 0.437 0.000 1.039 246 S CA 1.827 60.287 58.200 0.433 0.000 1.033 246 S CB -0.275 63.238 63.200 0.521 0.000 0.887 246 S HN 0.294 nan 8.310 nan 0.000 0.447 247 M N 0.782 120.462 119.600 0.133 0.000 2.080 247 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 247 M C 2.486 178.787 176.300 0.002 0.000 1.068 247 M CA 1.622 56.797 55.300 -0.208 0.000 1.109 247 M CB -0.456 31.956 32.600 -0.313 0.000 1.342 247 M HN 0.210 nan 8.290 nan 0.000 0.405 248 K N 0.973 121.416 120.400 0.072 0.000 2.032 248 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 248 K C 1.870 178.527 176.600 0.095 0.000 1.048 248 K CA 1.570 57.898 56.287 0.069 0.000 0.927 248 K CB -0.733 31.819 32.500 0.086 0.000 0.712 248 K HN 0.185 nan 8.250 nan 0.000 0.441 249 L N 0.624 121.962 121.223 0.191 0.000 1.989 249 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 249 L C 2.410 179.355 176.870 0.125 0.000 1.071 249 L CA 1.713 56.712 54.840 0.266 0.000 0.749 249 L CB -0.913 41.441 42.059 0.491 0.000 0.890 249 L HN 0.192 nan 8.230 nan 0.000 0.431 250 F N 0.331 120.148 119.950 -0.222 0.000 2.171 250 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 250 F C 2.349 177.968 175.800 -0.301 0.000 1.090 250 F CA 1.837 59.417 58.000 -0.699 0.000 1.293 250 F CB -0.495 38.115 39.000 -0.650 0.000 1.013 250 F HN 0.303 nan 8.300 nan 0.000 0.486 251 D N -0.581 119.680 120.400 -0.232 0.000 2.104 251 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 251 D C 2.453 178.630 176.300 -0.204 0.000 0.994 251 D CA 1.783 55.644 54.000 -0.230 0.000 0.830 251 D CB -0.555 40.191 40.800 -0.090 0.000 0.959 251 D HN 0.293 nan 8.370 nan 0.000 0.452 252 S N -1.067 114.575 115.700 -0.097 0.000 2.370 252 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 252 S C 2.198 176.798 174.600 0.000 0.000 1.033 252 S CA 1.412 59.605 58.200 -0.012 0.000 1.011 252 S CB -0.414 62.824 63.200 0.064 0.000 0.852 252 S HN 0.372 nan 8.310 nan 0.000 0.457 253 I N 0.451 120.972 120.570 -0.082 0.000 2.235 253 I HA -0.071 4.099 4.170 -0.000 0.000 0.241 253 I C 2.773 178.805 176.117 -0.141 0.000 1.085 253 I CA 0.793 62.077 61.300 -0.026 0.000 1.378 253 I CB -0.617 37.345 38.000 -0.063 0.000 1.076 253 I HN 0.464 nan 8.210 nan 0.000 0.415 254 C N 1.751 120.725 119.300 -0.543 0.000 2.403 254 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 254 C C 2.460 177.314 174.990 -0.226 0.000 1.248 254 C CA 1.476 60.153 59.018 -0.568 0.000 1.762 254 C CB -1.308 25.715 27.740 -1.194 0.000 2.014 254 C HN 0.509 nan 8.230 nan 0.000 0.486 255 N N 0.567 119.165 118.700 -0.169 0.000 2.353 255 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 255 N C 0.144 175.666 175.510 0.020 0.000 1.098 255 N CA 0.082 53.093 53.050 -0.064 0.000 0.872 255 N CB -0.560 37.883 38.487 -0.073 0.000 0.970 255 N HN 0.603 nan 8.380 nan 0.000 0.467 256 N N 2.062 120.816 118.700 0.089 0.000 2.411 256 N HA -0.053 4.687 4.740 -0.000 0.000 0.261 256 N C 0.867 176.466 175.510 0.147 0.000 1.248 256 N CA 0.399 53.548 53.050 0.165 0.000 0.885 256 N CB 0.925 39.620 38.487 0.347 0.000 1.062 256 N HN 0.058 nan 8.380 nan 0.000 0.471 257 K N 3.580 124.036 120.400 0.094 0.000 2.365 257 K HA -0.073 4.247 4.320 -0.000 0.000 0.199 257 K C 1.713 178.348 176.600 0.059 0.000 1.045 257 K CA 0.454 56.779 56.287 0.063 0.000 0.962 257 K CB 0.030 32.553 32.500 0.037 0.000 0.759 257 K HN 0.649 nan 8.250 nan 0.000 0.469 258 W N 0.182 121.374 121.300 -0.181 0.000 2.425 258 W HA -0.155 4.505 4.660 -0.000 0.000 0.277 258 W C -0.235 176.023 176.519 -0.435 0.000 1.231 258 W CA 0.886 58.017 57.345 -0.357 0.000 1.248 258 W CB 0.142 29.298 29.460 -0.508 0.000 1.117 258 W HN -0.026 nan 8.180 nan 0.000 0.568 259 F N 0.291 120.332 119.950 0.151 0.000 2.684 259 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 259 F C 2.208 178.003 175.800 -0.009 0.000 1.120 259 F CA 0.709 58.728 58.000 0.031 0.000 1.332 259 F CB -0.932 38.131 39.000 0.104 0.000 0.986 259 F HN -0.317 nan 8.300 nan 0.000 0.524 260 T N -0.453 114.151 114.554 0.083 0.000 2.699 260 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 260 T C 1.499 176.220 174.700 0.035 0.000 1.036 260 T CA 2.223 64.353 62.100 0.049 0.000 1.147 260 T CB -0.189 68.682 68.868 0.005 0.000 0.862 260 T HN 0.065 nan 8.240 nan 0.000 0.446 261 D N 0.796 121.196 120.400 0.001 0.000 2.328 261 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 261 D C 0.066 176.375 176.300 0.015 0.000 1.066 261 D CA 0.269 54.264 54.000 -0.009 0.000 0.861 261 D CB 0.148 40.915 40.800 -0.054 0.000 0.912 261 D HN 0.373 nan 8.370 nan 0.000 0.521 262 T N 0.245 114.841 114.554 0.070 0.000 2.767 262 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 262 T C 0.359 175.092 174.700 0.056 0.000 0.973 262 T CA -0.441 61.703 62.100 0.074 0.000 0.996 262 T CB 1.635 70.601 68.868 0.165 0.000 0.927 262 T HN -0.229 nan 8.240 nan 0.000 0.456 263 S N 3.370 119.074 115.700 0.007 0.000 2.533 263 S HA 0.182 4.652 4.470 -0.000 0.000 0.282 263 S C 0.386 175.016 174.600 0.050 0.000 1.304 263 S CA -0.531 57.675 58.200 0.010 0.000 1.063 263 S CB -0.063 63.041 63.200 -0.160 0.000 0.881 263 S HN 0.417 nan 8.310 nan 0.000 0.493 264 I N 5.384 126.057 120.570 0.171 0.000 2.291 264 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 264 I C -0.152 176.135 176.117 0.283 0.000 1.050 264 I CA -0.339 61.076 61.300 0.192 0.000 1.245 264 I CB 0.229 38.351 38.000 0.203 0.000 1.405 264 I HN 0.395 nan 8.210 nan 0.000 0.478 265 I N 7.173 127.847 120.570 0.174 0.000 2.321 265 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 265 I C -0.113 176.098 176.117 0.156 0.000 0.998 265 I CA -0.797 60.614 61.300 0.185 0.000 1.227 265 I CB 1.638 39.656 38.000 0.030 0.000 1.368 265 I HN 0.301 nan 8.210 nan 0.000 0.466 266 L N 7.715 129.056 121.223 0.197 0.000 2.296 266 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 266 L C -1.165 175.843 176.870 0.229 0.000 1.023 266 L CA 0.029 54.916 54.840 0.077 0.000 0.812 266 L CB 0.875 42.826 42.059 -0.180 0.000 1.223 266 L HN 0.168 nan 8.230 nan 0.000 0.421 267 F N 6.273 126.150 119.950 -0.121 0.000 2.308 267 F HA 0.378 4.905 4.527 -0.000 0.000 0.370 267 F C -0.115 175.500 175.800 -0.309 0.000 1.100 267 F CA -1.035 56.871 58.000 -0.156 0.000 1.108 267 F CB 0.851 39.798 39.000 -0.089 0.000 1.293 267 F HN 0.275 nan 8.300 nan 0.000 0.478 268 L N 4.248 125.255 121.223 -0.359 0.000 2.401 268 L HA 0.146 4.486 4.340 -0.000 0.000 0.283 268 L C 0.455 177.144 176.870 -0.302 0.000 1.151 268 L CA -0.173 54.340 54.840 -0.545 0.000 0.942 268 L CB -0.315 41.081 42.059 -1.105 0.000 1.283 268 L HN 0.459 nan 8.230 nan 0.000 0.442 269 N N 2.546 121.147 118.700 -0.164 0.000 2.413 269 N HA 0.190 4.930 4.740 -0.000 0.000 0.266 269 N C 0.131 175.632 175.510 -0.015 0.000 1.238 269 N CA -0.352 52.659 53.050 -0.066 0.000 0.972 269 N CB 0.644 39.117 38.487 -0.023 0.000 1.210 269 N HN 0.316 nan 8.380 nan 0.000 0.547 270 K N -0.885 119.527 120.400 0.020 0.000 3.069 270 K HA -0.253 4.067 4.320 -0.000 0.000 0.267 270 K C 0.553 177.252 176.600 0.164 0.000 1.082 270 K CA 0.961 57.287 56.287 0.064 0.000 0.782 270 K CB -1.112 31.422 32.500 0.057 0.000 1.230 270 K HN 0.713 nan 8.250 nan 0.000 0.488 271 K N 0.375 120.891 120.400 0.194 0.000 2.211 271 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 271 K C 1.336 178.126 176.600 0.317 0.000 1.047 271 K CA 1.962 58.479 56.287 0.382 0.000 0.935 271 K CB -0.044 32.714 32.500 0.429 0.000 0.728 271 K HN 0.382 nan 8.250 nan 0.000 0.452 272 D N 2.005 122.496 120.400 0.151 0.000 2.117 272 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 272 D C 2.106 178.461 176.300 0.091 0.000 0.982 272 D CA 0.952 54.992 54.000 0.067 0.000 0.828 272 D CB -0.445 40.367 40.800 0.021 0.000 0.967 272 D HN 0.340 nan 8.370 nan 0.000 0.464 273 L N -0.813 120.486 121.223 0.126 0.000 2.109 273 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 273 L C 2.603 179.585 176.870 0.186 0.000 1.086 273 L CA 0.665 55.578 54.840 0.121 0.000 0.760 273 L CB -0.503 41.618 42.059 0.104 0.000 0.910 273 L HN -0.070 nan 8.230 nan 0.000 0.437 274 F N 1.224 121.262 119.950 0.146 0.000 2.146 274 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 274 F C 2.479 178.419 175.800 0.233 0.000 1.096 274 F CA 1.655 59.795 58.000 0.233 0.000 1.275 274 F CB -0.165 38.998 39.000 0.271 0.000 1.008 274 F HN 0.054 nan 8.300 nan 0.000 0.480 275 E N -0.256 120.028 120.200 0.141 0.000 2.160 275 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 275 E C 1.923 178.459 176.600 -0.107 0.000 0.991 275 E CA 1.354 57.723 56.400 -0.052 0.000 0.810 275 E CB 0.034 29.618 29.700 -0.194 0.000 0.742 275 E HN 0.412 nan 8.360 nan 0.000 0.466 276 E N 0.259 120.427 120.200 -0.054 0.000 2.086 276 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 276 E C 1.883 178.454 176.600 -0.049 0.000 0.975 276 E CA 0.620 56.995 56.400 -0.042 0.000 0.813 276 E CB -0.043 29.654 29.700 -0.004 0.000 0.768 276 E HN 0.180 nan 8.360 nan 0.000 0.457 277 K N 0.539 120.918 120.400 -0.036 0.000 2.097 277 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 277 K C 2.088 178.702 176.600 0.023 0.000 1.050 277 K CA 0.553 56.842 56.287 0.003 0.000 0.938 277 K CB -0.180 32.355 32.500 0.057 0.000 0.718 277 K HN 0.000 nan 8.250 nan 0.000 0.442 278 I N 2.183 122.669 120.570 -0.140 0.000 2.567 278 I HA -0.242 3.928 4.170 -0.000 0.000 0.257 278 I C 1.471 177.542 176.117 -0.076 0.000 1.184 278 I CA 1.542 62.726 61.300 -0.193 0.000 1.451 278 I CB -0.035 37.652 38.000 -0.522 0.000 1.089 278 I HN 0.029 nan 8.210 nan 0.000 0.441 279 K N 0.655 121.016 120.400 -0.065 0.000 2.366 279 K HA -0.047 4.273 4.320 -0.000 0.000 0.198 279 K C 0.958 177.552 176.600 -0.011 0.000 1.044 279 K CA 0.858 57.126 56.287 -0.033 0.000 0.973 279 K CB 0.036 32.514 32.500 -0.036 0.000 0.767 279 K HN 0.362 nan 8.250 nan 0.000 0.475 280 K N -0.349 120.050 120.400 -0.002 0.000 2.734 280 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 280 K C -0.618 175.994 176.600 0.019 0.000 1.120 280 K CA -0.211 56.078 56.287 0.003 0.000 1.067 280 K CB 1.026 33.517 32.500 -0.015 0.000 0.771 280 K HN -0.151 nan 8.250 nan 0.000 0.481 281 S N 2.648 118.388 115.700 0.066 0.000 2.481 281 S HA 0.270 4.740 4.470 -0.000 0.000 0.262 281 S C -2.922 171.817 174.600 0.231 0.000 1.061 281 S CA -0.696 57.570 58.200 0.111 0.000 1.039 281 S CB 1.322 64.555 63.200 0.055 0.000 1.170 281 S HN 0.199 nan 8.310 nan 0.000 0.437 282 P HA 0.061 nan 4.420 nan 0.000 0.265 282 P C 0.814 178.281 177.300 0.278 0.000 1.193 282 P CA -0.385 62.828 63.100 0.188 0.000 0.765 282 P CB 0.649 32.433 31.700 0.140 0.000 0.823 283 L N 4.252 125.568 121.223 0.156 0.000 2.362 283 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 283 L C 2.234 179.249 176.870 0.241 0.000 1.134 283 L CA 2.233 57.107 54.840 0.057 0.000 0.807 283 L CB -1.525 40.364 42.059 -0.282 0.000 0.927 283 L HN 0.462 nan 8.230 nan 0.000 0.447 284 T N -3.360 111.352 114.554 0.262 0.000 2.929 284 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 284 T C 1.932 176.749 174.700 0.195 0.000 1.085 284 T CA 1.504 63.748 62.100 0.240 0.000 1.125 284 T CB -0.755 68.220 68.868 0.178 0.000 0.874 284 T HN 0.408 nan 8.240 nan 0.000 0.494 285 I N 0.316 121.001 120.570 0.191 0.000 2.567 285 I HA -0.110 4.060 4.170 -0.000 0.000 0.257 285 I C 2.723 178.905 176.117 0.109 0.000 1.184 285 I CA 0.848 62.230 61.300 0.137 0.000 1.451 285 I CB -0.316 37.755 38.000 0.118 0.000 1.089 285 I HN 0.501 nan 8.210 nan 0.000 0.441 286 C N -0.705 118.660 119.300 0.109 0.000 2.800 286 C HA 0.113 4.573 4.460 -0.000 0.000 0.379 286 C C 0.566 175.430 174.990 -0.211 0.000 1.304 286 C CA -0.156 58.786 59.018 -0.126 0.000 1.960 286 C CB -0.108 27.490 27.740 -0.238 0.000 2.599 286 C HN 0.367 nan 8.230 nan 0.000 0.578 287 Y N 1.916 122.367 120.300 0.252 0.000 2.662 287 Y HA 0.352 4.902 4.550 -0.000 0.000 0.358 287 Y C -1.594 174.438 175.900 0.220 0.000 1.041 287 Y CA -2.434 55.837 58.100 0.285 0.000 1.184 287 Y CB 0.296 38.966 38.460 0.351 0.000 1.114 287 Y HN 0.210 nan 8.280 nan 0.000 0.650 288 P HA -0.269 nan 4.420 nan 0.000 0.218 288 P C 0.973 178.376 177.300 0.171 0.000 1.146 288 P CA 1.760 64.974 63.100 0.190 0.000 0.820 288 P CB 0.469 32.250 31.700 0.136 0.000 0.778 289 E N -0.697 119.629 120.200 0.209 0.000 2.482 289 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 289 E C 0.448 177.114 176.600 0.110 0.000 1.047 289 E CA -0.252 56.239 56.400 0.153 0.000 0.869 289 E CB -1.201 28.606 29.700 0.179 0.000 0.836 289 E HN 0.266 nan 8.360 nan 0.000 0.520 290 Y N 1.860 122.143 120.300 -0.028 0.000 2.650 290 Y HA 0.206 4.756 4.550 -0.000 0.000 0.331 290 Y C 1.051 176.845 175.900 -0.177 0.000 1.165 290 Y CA 0.113 58.043 58.100 -0.282 0.000 1.473 290 Y CB 0.776 39.009 38.460 -0.378 0.000 1.224 290 Y HN 0.051 nan 8.280 nan 0.000 0.533 291 A N 4.830 127.186 122.820 -0.774 0.000 2.390 291 A HA 0.375 4.695 4.320 -0.000 0.000 0.232 291 A C 1.202 178.323 177.584 -0.772 0.000 1.233 291 A CA 0.359 52.043 52.037 -0.588 0.000 0.907 291 A CB -0.561 18.261 19.000 -0.297 0.000 0.967 291 A HN 0.880 nan 8.150 nan 0.000 0.512 292 G N -0.214 107.682 108.800 -1.506 0.000 2.621 292 G HA2 0.426 4.386 3.960 -0.000 0.000 0.271 292 G HA3 0.426 4.386 3.960 -0.000 0.000 0.271 292 G C 0.101 174.722 174.900 -0.464 0.000 1.236 292 G CA 0.011 44.611 45.100 -0.834 0.000 0.958 292 G HN 0.246 nan 8.290 nan 0.000 0.512 293 S N -1.177 114.474 115.700 -0.083 0.000 2.603 293 S HA 0.089 4.559 4.470 -0.000 0.000 0.268 293 S C 0.443 175.137 174.600 0.156 0.000 1.317 293 S CA -0.382 57.830 58.200 0.021 0.000 1.012 293 S CB 0.783 63.994 63.200 0.019 0.000 0.926 293 S HN 0.566 nan 8.310 nan 0.000 0.539 294 N N 1.852 120.615 118.700 0.105 0.000 3.298 294 N HA 0.158 4.898 4.740 -0.000 0.000 0.292 294 N C -0.456 175.071 175.510 0.029 0.000 1.271 294 N CA -0.278 52.823 53.050 0.084 0.000 1.184 294 N CB 0.241 38.764 38.487 0.060 0.000 1.452 294 N HN 0.589 nan 8.380 nan 0.000 0.534 295 T N -3.056 111.527 114.554 0.048 0.000 2.887 295 T HA 0.123 4.473 4.350 -0.000 0.000 0.288 295 T C 0.877 175.619 174.700 0.070 0.000 1.021 295 T CA -0.789 61.339 62.100 0.046 0.000 1.000 295 T CB 1.511 70.413 68.868 0.058 0.000 1.034 295 T HN 0.207 nan 8.240 nan 0.000 0.467 296 Y N 2.511 122.780 120.300 -0.051 0.000 2.002 296 Y HA -0.289 4.261 4.550 -0.000 0.000 0.268 296 Y C 2.438 178.408 175.900 0.117 0.000 1.177 296 Y CA 2.637 60.753 58.100 0.027 0.000 1.111 296 Y CB -0.408 38.058 38.460 0.010 0.000 0.952 296 Y HN 0.828 nan 8.280 nan 0.000 0.491 297 E N 0.151 120.361 120.200 0.017 0.000 2.065 297 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 297 E C 2.120 178.658 176.600 -0.104 0.000 1.016 297 E CA 1.981 58.305 56.400 -0.127 0.000 0.818 297 E CB -0.718 28.988 29.700 0.008 0.000 0.749 297 E HN 0.715 nan 8.360 nan 0.000 0.453 298 E N 0.713 120.917 120.200 0.007 0.000 2.028 298 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 298 E C 2.151 178.803 176.600 0.087 0.000 0.988 298 E CA 0.920 57.364 56.400 0.074 0.000 0.799 298 E CB -0.076 29.703 29.700 0.133 0.000 0.755 298 E HN 0.280 nan 8.360 nan 0.000 0.447 299 A N 1.230 124.085 122.820 0.059 0.000 1.877 299 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 299 A C 2.359 179.956 177.584 0.022 0.000 1.186 299 A CA 1.818 53.842 52.037 -0.022 0.000 0.620 299 A CB -0.778 18.262 19.000 0.067 0.000 0.822 299 A HN 0.354 nan 8.150 nan 0.000 0.443 300 A N -0.020 122.794 122.820 -0.010 0.000 1.883 300 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 300 A C 2.549 180.094 177.584 -0.065 0.000 1.186 300 A CA 2.482 54.393 52.037 -0.210 0.000 0.624 300 A CB -1.184 17.441 19.000 -0.627 0.000 0.822 300 A HN 1.145 nan 8.150 nan 0.000 0.444 301 A N -1.647 121.122 122.820 -0.084 0.000 1.883 301 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 301 A C 2.156 179.754 177.584 0.023 0.000 1.186 301 A CA 1.818 53.851 52.037 -0.007 0.000 0.624 301 A CB -0.907 18.088 19.000 -0.008 0.000 0.822 301 A HN 0.716 nan 8.150 nan 0.000 0.444 302 Y N 0.590 120.831 120.300 -0.097 0.000 2.097 302 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 302 Y C 2.122 177.898 175.900 -0.207 0.000 1.152 302 Y CA 1.967 59.975 58.100 -0.154 0.000 1.136 302 Y CB -0.331 37.953 38.460 -0.293 0.000 0.975 302 Y HN 0.286 nan 8.280 nan 0.000 0.498 303 I N 0.079 120.579 120.570 -0.118 0.000 2.264 303 I HA -0.384 3.786 4.170 -0.000 0.000 0.248 303 I C 2.574 178.676 176.117 -0.026 0.000 1.111 303 I CA 1.872 63.120 61.300 -0.087 0.000 1.382 303 I CB -0.582 37.399 38.000 -0.031 0.000 1.060 303 I HN 0.388 nan 8.210 nan 0.000 0.418 304 Q N 0.409 120.179 119.800 -0.050 0.000 2.061 304 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 304 Q C 2.576 178.551 176.000 -0.041 0.000 0.984 304 Q CA 2.375 58.150 55.803 -0.047 0.000 0.846 304 Q CB -0.137 28.631 28.738 0.049 0.000 0.902 304 Q HN 0.553 nan 8.270 nan 0.000 0.421 305 C N 1.021 120.249 119.300 -0.120 0.000 2.393 305 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 305 C C 2.691 177.563 174.990 -0.196 0.000 1.215 305 C CA 1.021 59.937 59.018 -0.169 0.000 1.743 305 C CB -0.881 26.707 27.740 -0.254 0.000 2.044 305 C HN 0.635 nan 8.230 nan 0.000 0.464 306 Q N -0.406 119.190 119.800 -0.339 0.000 2.152 306 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 306 Q C 1.854 177.770 176.000 -0.140 0.000 0.985 306 Q CA 1.751 57.379 55.803 -0.291 0.000 0.863 306 Q CB -0.657 27.844 28.738 -0.396 0.000 0.904 306 Q HN 0.725 nan 8.270 nan 0.000 0.422 307 F N 1.150 121.028 119.950 -0.121 0.000 2.149 307 F HA -0.038 4.489 4.527 -0.000 0.000 0.294 307 F C 2.250 178.077 175.800 0.044 0.000 1.095 307 F CA 0.932 58.889 58.000 -0.072 0.000 1.276 307 F CB -0.051 38.767 39.000 -0.303 0.000 1.023 307 F HN 0.107 nan 8.300 nan 0.000 0.480 308 E N -0.110 120.180 120.200 0.151 0.000 2.204 308 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 308 E C 1.453 178.103 176.600 0.083 0.000 0.989 308 E CA 1.086 57.566 56.400 0.133 0.000 0.824 308 E CB -0.207 29.518 29.700 0.041 0.000 0.756 308 E HN 0.350 nan 8.360 nan 0.000 0.477 309 D N 1.079 121.492 120.400 0.022 0.000 2.144 309 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 309 D C 1.969 178.270 176.300 0.003 0.000 0.984 309 D CA 0.722 54.717 54.000 -0.009 0.000 0.834 309 D CB -0.159 40.611 40.800 -0.050 0.000 0.955 309 D HN 0.179 nan 8.370 nan 0.000 0.465 310 L N 0.351 121.587 121.223 0.022 0.000 2.261 310 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 310 L C 0.932 177.784 176.870 -0.030 0.000 1.114 310 L CA 0.217 55.054 54.840 -0.004 0.000 0.777 310 L CB -0.734 41.333 42.059 0.012 0.000 0.910 310 L HN -0.032 nan 8.230 nan 0.000 0.440 311 N N 1.823 120.526 118.700 0.005 0.000 2.412 311 N HA -0.003 4.737 4.740 -0.000 0.000 0.279 311 N C 0.783 176.275 175.510 -0.029 0.000 1.287 311 N CA 0.563 53.594 53.050 -0.032 0.000 0.948 311 N CB 0.750 39.246 38.487 0.015 0.000 1.255 311 N HN 0.102 nan 8.380 nan 0.000 0.485 312 K N 3.077 123.451 120.400 -0.043 0.000 2.546 312 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 312 K C 0.877 177.464 176.600 -0.022 0.000 1.028 312 K CA 0.398 56.667 56.287 -0.030 0.000 1.150 312 K CB -0.432 32.049 32.500 -0.032 0.000 0.876 312 K HN 0.708 nan 8.250 nan 0.000 0.508 313 R N -0.771 119.717 120.500 -0.020 0.000 2.648 313 R HA 0.148 4.488 4.340 -0.000 0.000 0.341 313 R C 1.816 178.110 176.300 -0.011 0.000 1.154 313 R CA 0.569 56.661 56.100 -0.013 0.000 1.228 313 R CB 0.347 30.641 30.300 -0.010 0.000 1.311 313 R HN 0.297 nan 8.270 nan 0.000 0.659 314 K N 0.229 120.622 120.400 -0.012 0.000 2.173 314 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 314 K C 1.102 177.693 176.600 -0.015 0.000 1.046 314 K CA 2.308 58.587 56.287 -0.014 0.000 0.929 314 K CB -0.492 32.000 32.500 -0.014 0.000 0.720 314 K HN 0.313 nan 8.250 nan 0.000 0.453 315 D N -0.636 119.757 120.400 -0.011 0.000 2.183 315 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 315 D C 2.258 178.555 176.300 -0.006 0.000 0.969 315 D CA 2.025 56.019 54.000 -0.009 0.000 0.842 315 D CB 0.265 41.061 40.800 -0.006 0.000 0.957 315 D HN 0.698 nan 8.370 nan 0.000 0.484 316 T N -2.542 112.010 114.554 -0.003 0.000 3.071 316 T HA 0.077 4.427 4.350 -0.000 0.000 0.239 316 T C 0.893 175.599 174.700 0.010 0.000 0.997 316 T CA -0.186 61.916 62.100 0.003 0.000 1.134 316 T CB 0.108 68.979 68.868 0.004 0.000 0.928 316 T HN -0.096 nan 8.240 nan 0.000 0.453 317 K N 1.723 122.129 120.400 0.009 0.000 2.183 317 K HA 0.359 4.679 4.320 -0.000 0.000 0.274 317 K C -0.796 175.807 176.600 0.004 0.000 1.009 317 K CA -0.479 55.822 56.287 0.024 0.000 0.888 317 K CB 1.282 33.798 32.500 0.028 0.000 1.078 317 K HN 0.268 nan 8.250 nan 0.000 0.459 318 E N 4.429 124.631 120.200 0.004 0.000 2.204 318 E HA 0.289 4.639 4.350 -0.000 0.000 0.276 318 E C -0.936 175.576 176.600 -0.147 0.000 0.974 318 E CA -0.778 55.542 56.400 -0.133 0.000 0.815 318 E CB 1.089 30.623 29.700 -0.278 0.000 1.119 318 E HN 0.551 nan 8.360 nan 0.000 0.393 319 I N 4.213 124.662 120.570 -0.202 0.000 2.339 319 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 319 I C -1.061 174.910 176.117 -0.243 0.000 0.994 319 I CA -0.762 60.508 61.300 -0.051 0.000 1.191 319 I CB 0.779 38.836 38.000 0.094 0.000 1.343 319 I HN 0.506 nan 8.210 nan 0.000 0.458 320 Y N 4.435 124.763 120.300 0.048 0.000 2.594 320 Y HA 0.268 4.818 4.550 -0.000 0.000 0.342 320 Y C 0.662 176.562 175.900 -0.001 0.000 1.010 320 Y CA -0.637 57.474 58.100 0.018 0.000 1.270 320 Y CB 0.392 38.899 38.460 0.078 0.000 1.125 320 Y HN 0.398 nan 8.280 nan 0.000 0.513 321 T N 4.039 118.556 114.554 -0.062 0.000 2.845 321 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 321 T C -0.478 174.018 174.700 -0.339 0.000 0.980 321 T CA -0.497 61.519 62.100 -0.140 0.000 1.071 321 T CB 0.299 69.060 68.868 -0.179 0.000 0.941 321 T HN 0.485 nan 8.240 nan 0.000 0.487 322 H N 1.533 120.567 119.070 -0.059 0.000 2.771 322 H HA 0.304 4.860 4.556 -0.000 0.000 0.361 322 H C -1.095 174.048 175.328 -0.309 0.000 1.108 322 H CA -0.678 55.317 56.048 -0.088 0.000 1.201 322 H CB 1.266 30.946 29.762 -0.137 0.000 1.681 322 H HN 0.479 nan 8.280 nan 0.000 0.534 323 F N 2.306 122.262 119.950 0.010 0.000 2.404 323 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 323 F C 1.114 176.884 175.800 -0.050 0.000 1.120 323 F CA -0.237 57.747 58.000 -0.027 0.000 1.144 323 F CB 1.242 40.256 39.000 0.024 0.000 1.133 323 F HN 0.385 nan 8.300 nan 0.000 0.495 324 T N -0.474 114.053 114.554 -0.045 0.000 2.888 324 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 324 T C -1.125 173.555 174.700 -0.032 0.000 1.063 324 T CA -0.948 61.085 62.100 -0.112 0.000 1.010 324 T CB 1.711 70.342 68.868 -0.396 0.000 1.214 324 T HN 0.640 nan 8.240 nan 0.000 0.533 325 C N 1.876 121.146 119.300 -0.050 0.000 2.978 325 C HA 0.770 5.230 4.460 -0.000 0.000 0.274 325 C C 1.815 176.768 174.990 -0.063 0.000 1.087 325 C CA 0.002 59.001 59.018 -0.033 0.000 1.453 325 C CB -1.201 26.526 27.740 -0.022 0.000 1.838 325 C HN 1.137 nan 8.230 nan 0.000 0.470 326 A N 3.107 125.891 122.820 -0.059 0.000 1.997 326 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 326 A C 2.190 179.718 177.584 -0.093 0.000 1.172 326 A CA 2.835 54.837 52.037 -0.058 0.000 0.645 326 A CB -0.734 18.247 19.000 -0.031 0.000 0.813 326 A HN 1.229 nan 8.150 nan 0.000 0.454 327 T N -2.598 111.890 114.554 -0.110 0.000 3.085 327 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 327 T C 0.596 175.218 174.700 -0.130 0.000 1.127 327 T CA 0.726 62.737 62.100 -0.149 0.000 1.103 327 T CB -0.229 68.524 68.868 -0.191 0.000 0.921 327 T HN 0.381 nan 8.240 nan 0.000 0.510 328 D N 1.588 121.929 120.400 -0.099 0.000 2.411 328 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 328 D C 0.940 177.187 176.300 -0.088 0.000 1.156 328 D CA -0.119 53.831 54.000 -0.085 0.000 0.874 328 D CB 1.210 41.972 40.800 -0.063 0.000 1.034 328 D HN 0.040 nan 8.370 nan 0.000 0.502 329 T N 3.507 118.000 114.554 -0.101 0.000 2.665 329 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 329 T C 1.761 176.403 174.700 -0.097 0.000 1.035 329 T CA 0.989 63.018 62.100 -0.117 0.000 1.151 329 T CB 0.127 68.922 68.868 -0.121 0.000 0.862 329 T HN 0.362 nan 8.240 nan 0.000 0.438 330 K N 1.305 121.663 120.400 -0.071 0.000 2.020 330 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 330 K C 2.243 178.843 176.600 0.001 0.000 1.050 330 K CA 1.154 57.416 56.287 -0.042 0.000 0.929 330 K CB -0.837 31.635 32.500 -0.047 0.000 0.714 330 K HN 0.433 nan 8.250 nan 0.000 0.443 331 N N 1.010 119.703 118.700 -0.011 0.000 2.120 331 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 331 N C 1.806 177.344 175.510 0.048 0.000 1.024 331 N CA 1.223 54.296 53.050 0.038 0.000 0.852 331 N CB 0.134 38.618 38.487 -0.004 0.000 1.003 331 N HN -0.104 nan 8.380 nan 0.000 0.424 332 V N 2.267 122.162 119.914 -0.031 0.000 2.287 332 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 332 V C 2.742 178.824 176.094 -0.019 0.000 1.053 332 V CA 2.302 64.570 62.300 -0.054 0.000 1.027 332 V CB -0.835 30.930 31.823 -0.097 0.000 0.646 332 V HN 0.567 nan 8.190 nan 0.000 0.447 333 Q N -0.336 119.430 119.800 -0.058 0.000 2.119 333 Q HA -0.244 4.096 4.340 -0.000 0.000 0.201 333 Q C 2.217 178.257 176.000 0.067 0.000 0.972 333 Q CA 2.137 57.895 55.803 -0.075 0.000 0.847 333 Q CB -0.691 27.939 28.738 -0.180 0.000 0.903 333 Q HN 0.536 nan 8.270 nan 0.000 0.433 334 F N 1.946 121.883 119.950 -0.023 0.000 2.069 334 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 334 F C 1.992 177.793 175.800 0.002 0.000 1.113 334 F CA 1.552 59.559 58.000 0.011 0.000 1.214 334 F CB -0.447 38.551 39.000 -0.003 0.000 0.978 334 F HN -0.068 nan 8.300 nan 0.000 0.474 335 V N -0.033 119.826 119.914 -0.092 0.000 2.287 335 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 335 V C 2.290 178.207 176.094 -0.295 0.000 1.053 335 V CA 2.251 64.352 62.300 -0.331 0.000 1.027 335 V CB -1.026 30.587 31.823 -0.350 0.000 0.646 335 V HN 0.439 nan 8.190 nan 0.000 0.447 336 F N 0.781 120.633 119.950 -0.162 0.000 2.269 336 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 336 F C 2.323 178.165 175.800 0.070 0.000 1.082 336 F CA 1.887 59.867 58.000 -0.032 0.000 1.360 336 F CB -0.159 38.807 39.000 -0.056 0.000 1.041 336 F HN 0.244 nan 8.300 nan 0.000 0.512 337 D N 0.101 120.571 120.400 0.117 0.000 2.117 337 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 337 D C 2.235 178.505 176.300 -0.049 0.000 0.982 337 D CA 1.258 55.380 54.000 0.203 0.000 0.828 337 D CB 0.006 40.894 40.800 0.148 0.000 0.967 337 D HN 0.354 nan 8.370 nan 0.000 0.464 338 A N 0.504 123.185 122.820 -0.232 0.000 1.930 338 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 338 A C 2.596 180.088 177.584 -0.154 0.000 1.175 338 A CA 1.111 53.030 52.037 -0.197 0.000 0.627 338 A CB -0.698 18.165 19.000 -0.228 0.000 0.815 338 A HN 0.212 nan 8.150 nan 0.000 0.443 339 V N -0.083 119.668 119.914 -0.271 0.000 2.343 339 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 339 V C 2.750 178.686 176.094 -0.264 0.000 1.051 339 V CA 2.521 64.648 62.300 -0.288 0.000 1.036 339 V CB -1.212 30.327 31.823 -0.473 0.000 0.654 339 V HN 0.622 nan 8.190 nan 0.000 0.451 340 T N -0.712 113.698 114.554 -0.239 0.000 2.777 340 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 340 T C 1.658 176.298 174.700 -0.099 0.000 1.040 340 T CA 1.477 63.545 62.100 -0.053 0.000 1.141 340 T CB -0.371 68.557 68.868 0.099 0.000 0.868 340 T HN 0.455 nan 8.240 nan 0.000 0.444 341 D N 0.815 121.152 120.400 -0.104 0.000 2.182 341 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 341 D C 2.186 178.373 176.300 -0.189 0.000 0.986 341 D CA 0.572 54.506 54.000 -0.110 0.000 0.847 341 D CB -0.313 40.457 40.800 -0.050 0.000 0.942 341 D HN 0.191 nan 8.370 nan 0.000 0.467 342 V N 0.963 120.765 119.914 -0.187 0.000 2.323 342 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 342 V C 2.511 178.413 176.094 -0.320 0.000 1.041 342 V CA 0.925 63.065 62.300 -0.268 0.000 1.025 342 V CB -0.177 31.431 31.823 -0.358 0.000 0.656 342 V HN 0.152 nan 8.190 nan 0.000 0.451 343 I N -0.418 119.992 120.570 -0.265 0.000 2.179 343 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 343 I C 2.257 178.243 176.117 -0.219 0.000 1.088 343 I CA 1.815 62.977 61.300 -0.229 0.000 1.357 343 I CB -0.267 37.637 38.000 -0.161 0.000 1.051 343 I HN 0.241 nan 8.210 nan 0.000 0.409 344 I N 0.623 121.067 120.570 -0.210 0.000 2.163 344 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 344 I C 2.473 178.388 176.117 -0.335 0.000 1.085 344 I CA 1.582 62.761 61.300 -0.203 0.000 1.347 344 I CB -0.368 37.550 38.000 -0.136 0.000 1.044 344 I HN 0.187 nan 8.210 nan 0.000 0.408 345 K N 0.330 120.401 120.400 -0.548 0.000 2.487 345 K HA -0.032 4.288 4.320 -0.000 0.000 0.192 345 K C 1.002 177.360 176.600 -0.403 0.000 1.027 345 K CA 0.787 56.577 56.287 -0.828 0.000 1.054 345 K CB 0.223 32.087 32.500 -1.059 0.000 0.824 345 K HN 0.356 nan 8.250 nan 0.000 0.510 346 N N -0.561 117.978 118.700 -0.269 0.000 2.104 346 N HA 0.015 4.755 4.740 -0.000 0.000 0.227 346 N C -0.026 175.413 175.510 -0.119 0.000 1.321 346 N CA -0.006 52.950 53.050 -0.157 0.000 0.877 346 N CB 0.785 39.194 38.487 -0.130 0.000 1.117 346 N HN 0.050 nan 8.380 nan 0.000 0.486 347 N N 0.630 119.246 118.700 -0.140 0.000 2.377 347 N HA 0.324 5.064 4.740 -0.000 0.000 0.259 347 N C -1.079 174.372 175.510 -0.098 0.000 1.332 347 N CA 0.150 53.136 53.050 -0.107 0.000 0.877 347 N CB 1.524 39.941 38.487 -0.118 0.000 1.299 347 N HN 0.093 nan 8.380 nan 0.000 0.501 348 L N 1.336 122.504 121.223 -0.092 0.000 2.409 348 L HA 0.582 4.922 4.340 -0.000 0.000 0.262 348 L C -2.071 174.776 176.870 -0.039 0.000 0.992 348 L CA -1.542 53.255 54.840 -0.072 0.000 0.817 348 L CB 2.432 44.442 42.059 -0.082 0.000 1.350 348 L HN -0.073 nan 8.230 nan 0.000 0.411 349 P HA 0.018 nan 4.420 nan 0.000 0.272 349 P C -0.830 176.476 177.300 0.009 0.000 1.230 349 P CA -0.317 62.778 63.100 -0.009 0.000 0.788 349 P CB 0.699 32.391 31.700 -0.012 0.000 0.949 350 D N 1.299 121.713 120.400 0.023 0.000 2.540 350 D HA -0.023 4.617 4.640 -0.000 0.000 0.237 350 D C 0.899 177.215 176.300 0.027 0.000 1.181 350 D CA -0.225 53.800 54.000 0.042 0.000 1.119 350 D CB -0.963 39.860 40.800 0.039 0.000 1.119 350 D HN 0.322 nan 8.370 nan 0.000 0.498 351 C N 0.740 120.055 119.300 0.025 0.000 2.906 351 C HA 0.702 5.162 4.460 -0.000 0.000 0.274 351 C C 1.623 176.623 174.990 0.017 0.000 1.257 351 C CA 0.126 59.153 59.018 0.014 0.000 1.695 351 C CB -0.454 27.288 27.740 0.004 0.000 1.958 351 C HN 0.577 nan 8.230 nan 0.000 0.619 352 G N 0.965 109.782 108.800 0.027 0.000 2.260 352 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.179 352 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.179 352 G C 0.427 175.342 174.900 0.026 0.000 1.002 352 G CA 0.313 45.425 45.100 0.019 0.000 0.677 352 G HN 0.289 nan 8.290 nan 0.000 0.486 353 L N -0.489 120.764 121.223 0.049 0.000 2.307 353 L HA 0.510 4.850 4.340 -0.000 0.000 0.211 353 L C 1.213 178.166 176.870 0.139 0.000 1.099 353 L CA 0.979 55.856 54.840 0.061 0.000 0.816 353 L CB -1.011 41.072 42.059 0.039 0.000 0.952 353 L HN 0.298 nan 8.230 nan 0.000 0.455 354 F N 0.000 119.931 119.950 -0.032 0.000 2.286 354 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 354 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 354 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574