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 1cip_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDAARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNN 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.195 176.300 -0.176 0.000 0.893 32 R CA 0.000 56.028 56.100 -0.121 0.000 0.921 32 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 33 E N 1.932 122.028 120.200 -0.174 0.000 2.227 33 E HA 0.469 4.821 4.350 0.003 0.000 0.282 33 E C -1.217 175.196 176.600 -0.311 0.000 1.015 33 E CA -0.575 55.683 56.400 -0.236 0.000 0.823 33 E CB 1.817 31.429 29.700 -0.147 0.000 1.081 33 E HN 0.152 nan 8.360 nan 0.000 0.396 34 V N 5.334 124.976 119.914 -0.453 0.000 2.482 34 V HA 0.287 4.408 4.120 0.003 0.000 0.295 34 V C -0.574 175.357 176.094 -0.272 0.000 1.026 34 V CA -0.893 61.150 62.300 -0.428 0.000 0.856 34 V CB 1.620 32.964 31.823 -0.798 0.000 1.001 34 V HN 0.617 nan 8.190 nan 0.000 0.424 35 K N 5.700 126.036 120.400 -0.107 0.000 2.240 35 K HA 0.706 5.027 4.320 0.003 0.000 0.271 35 K C -1.370 175.290 176.600 0.100 0.000 1.018 35 K CA -0.514 55.803 56.287 0.050 0.000 0.874 35 K CB 0.965 33.495 32.500 0.050 0.000 1.098 35 K HN 0.639 nan 8.250 nan 0.000 0.458 36 L N 5.208 126.558 121.223 0.211 0.000 2.329 36 L HA 0.496 4.838 4.340 0.003 0.000 0.279 36 L C -0.932 176.070 176.870 0.219 0.000 1.014 36 L CA -1.326 53.629 54.840 0.192 0.000 0.814 36 L CB 1.538 43.753 42.059 0.261 0.000 1.257 36 L HN 0.548 nan 8.230 nan 0.000 0.424 37 L N 4.382 125.658 121.223 0.088 0.000 2.349 37 L HA 0.522 4.863 4.340 0.003 0.000 0.278 37 L C -0.990 175.846 176.870 -0.057 0.000 0.996 37 L CA -0.132 54.741 54.840 0.054 0.000 0.825 37 L CB 1.586 43.637 42.059 -0.014 0.000 1.243 37 L HN 0.427 nan 8.230 nan 0.000 0.412 38 L N 6.392 127.577 121.223 -0.063 0.000 2.265 38 L HA 0.503 4.844 4.340 0.003 0.000 0.288 38 L C -0.529 176.161 176.870 -0.300 0.000 1.058 38 L CA -0.040 54.707 54.840 -0.156 0.000 0.809 38 L CB 0.849 42.848 42.059 -0.100 0.000 1.179 38 L HN 0.567 nan 8.230 nan 0.000 0.429 39 L N 2.703 123.679 121.223 -0.411 0.000 2.309 39 L HA 0.989 5.331 4.340 0.003 0.000 0.261 39 L C 0.138 176.521 176.870 -0.812 0.000 1.021 39 L CA -0.823 53.593 54.840 -0.706 0.000 0.823 39 L CB 2.250 43.895 42.059 -0.689 0.000 1.366 39 L HN 0.696 nan 8.230 nan 0.000 0.423 40 G N 0.056 108.435 108.800 -0.702 0.000 2.333 40 G HA2 0.402 4.364 3.960 0.003 0.000 0.330 40 G HA3 0.402 4.364 3.960 0.003 0.000 0.330 40 G C -1.261 173.685 174.900 0.076 0.000 1.465 40 G CA -0.286 44.436 45.100 -0.629 0.000 0.996 40 G HN 0.825 nan 8.290 nan 0.000 0.655 41 A N -0.361 122.546 122.820 0.146 0.000 2.409 41 A HA 0.713 5.035 4.320 0.003 0.000 0.246 41 A C 1.430 179.099 177.584 0.141 0.000 1.099 41 A CA 0.914 53.075 52.037 0.206 0.000 0.789 41 A CB -0.108 19.009 19.000 0.195 0.000 1.053 41 A HN 2.396 nan 8.150 nan 0.000 0.503 42 G N -0.892 107.987 108.800 0.133 0.000 2.432 42 G HA2 0.413 4.374 3.960 0.003 0.000 0.239 42 G HA3 0.413 4.374 3.960 0.003 0.000 0.239 42 G C 0.184 175.128 174.900 0.074 0.000 1.291 42 G CA 0.608 45.769 45.100 0.102 0.000 0.863 42 G HN 0.970 nan 8.290 nan 0.000 0.560 43 E N 0.045 120.281 120.200 0.060 0.000 3.763 43 E HA -0.281 4.071 4.350 0.003 0.000 0.319 43 E C 1.768 178.389 176.600 0.035 0.000 0.804 43 E CA 1.282 57.709 56.400 0.045 0.000 1.196 43 E CB -1.959 27.768 29.700 0.045 0.000 1.607 43 E HN 0.849 nan 8.360 nan 0.000 0.431 44 S N -0.725 114.991 115.700 0.027 0.000 2.481 44 S HA 0.226 4.698 4.470 0.003 0.000 0.231 44 S C 1.626 176.229 174.600 0.005 0.000 0.996 44 S CA 1.348 59.553 58.200 0.008 0.000 0.942 44 S CB 0.536 63.717 63.200 -0.031 0.000 0.768 44 S HN 1.120 nan 8.310 nan 0.000 0.520 45 G N 1.151 109.955 108.800 0.007 0.000 2.154 45 G HA2 -0.214 3.748 3.960 0.003 0.000 0.186 45 G HA3 -0.214 3.748 3.960 0.003 0.000 0.186 45 G C 0.688 175.592 174.900 0.007 0.000 1.000 45 G CA 0.179 45.285 45.100 0.009 0.000 0.664 45 G HN 0.469 nan 8.290 nan 0.000 0.513 46 K N 0.646 121.039 120.400 -0.011 0.000 2.020 46 K HA -0.082 4.240 4.320 0.003 0.000 0.212 46 K C 2.549 179.143 176.600 -0.009 0.000 1.050 46 K CA 1.828 58.100 56.287 -0.026 0.000 0.929 46 K CB -0.298 32.170 32.500 -0.054 0.000 0.714 46 K HN 0.310 nan 8.250 nan 0.000 0.443 47 S N 0.466 116.167 115.700 0.003 0.000 2.423 47 S HA -0.086 4.386 4.470 0.003 0.000 0.231 47 S C 1.928 176.524 174.600 -0.007 0.000 1.014 47 S CA 1.433 59.638 58.200 0.009 0.000 0.965 47 S CB -0.227 62.990 63.200 0.028 0.000 0.785 47 S HN 0.349 nan 8.310 nan 0.000 0.495 48 T N 2.626 117.168 114.554 -0.019 0.000 2.821 48 T HA 0.063 4.415 4.350 0.003 0.000 0.267 48 T C 1.681 176.350 174.700 -0.051 0.000 1.046 48 T CA 0.669 62.742 62.100 -0.045 0.000 1.139 48 T CB -0.186 68.652 68.868 -0.050 0.000 0.871 48 T HN 0.244 nan 8.240 nan 0.000 0.454 49 I N 1.300 121.855 120.570 -0.025 0.000 2.226 49 I HA -0.104 4.068 4.170 0.003 0.000 0.245 49 I C 2.524 178.578 176.117 -0.105 0.000 1.100 49 I CA 0.974 62.255 61.300 -0.032 0.000 1.374 49 I CB -1.332 36.701 38.000 0.056 0.000 1.057 49 I HN 0.126 nan 8.210 nan 0.000 0.413 50 V N 1.116 120.989 119.914 -0.067 0.000 2.295 50 V HA -0.285 3.837 4.120 0.003 0.000 0.246 50 V C 2.504 178.543 176.094 -0.091 0.000 1.049 50 V CA 1.725 63.982 62.300 -0.072 0.000 1.024 50 V CB -0.724 31.094 31.823 -0.008 0.000 0.648 50 V HN 0.397 nan 8.190 nan 0.000 0.447 51 K N -0.534 119.843 120.400 -0.039 0.000 2.103 51 K HA -0.201 4.121 4.320 0.003 0.000 0.207 51 K C 2.294 178.853 176.600 -0.068 0.000 1.048 51 K CA 1.239 57.545 56.287 0.032 0.000 0.930 51 K CB -0.221 32.288 32.500 0.014 0.000 0.716 51 K HN 0.431 nan 8.250 nan 0.000 0.444 52 Q N -0.004 119.698 119.800 -0.163 0.000 2.170 52 Q HA -0.091 4.251 4.340 0.003 0.000 0.203 52 Q C 2.049 177.780 176.000 -0.448 0.000 0.976 52 Q CA 1.074 56.720 55.803 -0.261 0.000 0.858 52 Q CB -0.085 28.504 28.738 -0.249 0.000 0.907 52 Q HN 0.369 nan 8.270 nan 0.000 0.433 53 M N 0.332 119.613 119.600 -0.531 0.000 2.213 53 M HA -0.144 4.337 4.480 0.003 0.000 0.263 53 M C 2.042 177.954 176.300 -0.646 0.000 1.062 53 M CA 1.308 56.119 55.300 -0.814 0.000 1.105 53 M CB -0.800 31.196 32.600 -1.006 0.000 1.385 53 M HN 0.098 nan 8.290 nan 0.000 0.417 54 K N 0.821 120.957 120.400 -0.439 0.000 2.025 54 K HA -0.052 4.270 4.320 0.003 0.000 0.207 54 K C 1.867 178.228 176.600 -0.399 0.000 1.049 54 K CA 1.044 57.086 56.287 -0.408 0.000 0.933 54 K CB -0.028 32.158 32.500 -0.522 0.000 0.714 54 K HN 0.221 nan 8.250 nan 0.000 0.438 55 I N 0.700 121.061 120.570 -0.349 0.000 2.226 55 I HA -0.265 3.907 4.170 0.003 0.000 0.245 55 I C 2.126 178.045 176.117 -0.330 0.000 1.100 55 I CA 1.215 62.352 61.300 -0.271 0.000 1.374 55 I CB -0.150 37.746 38.000 -0.173 0.000 1.057 55 I HN 0.178 nan 8.210 nan 0.000 0.413 56 I N -0.313 119.959 120.570 -0.498 0.000 2.277 56 I HA -0.225 3.946 4.170 0.003 0.000 0.243 56 I C 2.164 177.876 176.117 -0.676 0.000 1.094 56 I CA 1.482 62.393 61.300 -0.647 0.000 1.393 56 I CB -0.385 37.055 38.000 -0.934 0.000 1.078 56 I HN 0.217 nan 8.210 nan 0.000 0.417 57 H N -0.429 118.384 119.070 -0.428 0.000 2.547 57 H HA 0.163 4.720 4.556 0.002 0.000 0.272 57 H C 0.853 176.076 175.328 -0.175 0.000 0.971 57 H CA 0.094 55.951 56.048 -0.319 0.000 1.245 57 H CB 0.435 29.935 29.762 -0.437 0.000 1.440 57 H HN 0.231 nan 8.280 nan 0.000 0.540 58 E N 0.340 120.455 120.200 -0.142 0.000 3.032 58 E HA 0.472 4.823 4.350 0.003 0.000 0.229 58 E C 0.373 176.894 176.600 -0.131 0.000 0.857 58 E CA -0.397 55.940 56.400 -0.105 0.000 1.257 58 E CB 0.377 29.993 29.700 -0.140 0.000 1.676 58 E HN 0.122 nan 8.360 nan 0.000 0.480 59 A N -0.068 122.675 122.820 -0.129 0.000 2.507 59 A HA 0.491 4.813 4.320 0.003 0.000 0.270 59 A C 0.761 178.266 177.584 -0.131 0.000 1.318 59 A CA 0.674 52.645 52.037 -0.110 0.000 0.924 59 A CB -0.618 18.339 19.000 -0.072 0.000 1.061 59 A HN 0.652 nan 8.150 nan 0.000 0.516 60 G N -1.092 107.587 108.800 -0.201 0.000 2.760 60 G HA2 -0.165 3.796 3.960 0.003 0.000 0.246 60 G HA3 -0.165 3.796 3.960 0.003 0.000 0.246 60 G C -0.564 174.179 174.900 -0.262 0.000 1.359 60 G CA -0.577 44.403 45.100 -0.200 0.000 0.861 60 G HN 0.403 nan 8.290 nan 0.000 0.541 61 Y N 1.443 121.693 120.300 -0.084 0.000 2.335 61 Y HA 0.475 5.027 4.550 0.004 0.000 0.331 61 Y C 1.570 177.443 175.900 -0.045 0.000 1.094 61 Y CA 0.436 58.502 58.100 -0.058 0.000 1.253 61 Y CB 1.229 39.646 38.460 -0.072 0.000 1.203 61 Y HN 0.919 nan 8.280 nan 0.000 0.508 62 S N 1.301 117.048 115.700 0.078 0.000 2.617 62 S HA 0.035 4.506 4.470 0.003 0.000 0.259 62 S C 1.274 175.902 174.600 0.047 0.000 1.301 62 S CA -0.319 57.904 58.200 0.037 0.000 0.984 62 S CB 1.002 64.210 63.200 0.015 0.000 0.954 62 S HN 0.877 nan 8.310 nan 0.000 0.572 63 E N 0.501 120.707 120.200 0.011 0.000 2.077 63 E HA -0.216 4.136 4.350 0.003 0.000 0.193 63 E C 1.587 178.179 176.600 -0.012 0.000 0.989 63 E CA 1.571 57.965 56.400 -0.011 0.000 0.800 63 E CB -0.224 29.462 29.700 -0.022 0.000 0.746 63 E HN 0.785 nan 8.360 nan 0.000 0.452 64 E N 0.775 120.973 120.200 -0.003 0.000 2.077 64 E HA -0.183 4.169 4.350 0.003 0.000 0.193 64 E C 1.926 178.532 176.600 0.010 0.000 0.989 64 E CA 1.472 57.867 56.400 -0.009 0.000 0.800 64 E CB -0.069 29.627 29.700 -0.008 0.000 0.746 64 E HN 0.360 nan 8.360 nan 0.000 0.452 65 E N -0.253 119.987 120.200 0.067 0.000 2.077 65 E HA -0.177 4.175 4.350 0.003 0.000 0.193 65 E C 2.099 178.812 176.600 0.188 0.000 0.989 65 E CA 1.222 57.717 56.400 0.158 0.000 0.800 65 E CB -0.201 29.686 29.700 0.311 0.000 0.746 65 E HN 0.270 nan 8.360 nan 0.000 0.452 66 C N 1.011 120.383 119.300 0.120 0.000 2.429 66 C HA -0.110 4.351 4.460 0.003 0.000 0.277 66 C C 2.394 177.364 174.990 -0.033 0.000 1.262 66 C CA 0.661 59.701 59.018 0.037 0.000 1.733 66 C CB -0.594 27.118 27.740 -0.047 0.000 2.010 66 C HN 0.377 nan 8.230 nan 0.000 0.483 67 K N 0.088 120.440 120.400 -0.080 0.000 2.147 67 K HA -0.165 4.157 4.320 0.003 0.000 0.205 67 K C 2.207 178.717 176.600 -0.150 0.000 1.049 67 K CA 1.015 57.215 56.287 -0.146 0.000 0.936 67 K CB -0.162 32.263 32.500 -0.125 0.000 0.722 67 K HN 0.469 nan 8.250 nan 0.000 0.446 68 Q N -0.421 119.305 119.800 -0.122 0.000 2.226 68 Q HA -0.135 4.206 4.340 0.003 0.000 0.204 68 Q C 1.417 177.226 176.000 -0.318 0.000 0.975 68 Q CA 1.505 57.177 55.803 -0.219 0.000 0.866 68 Q CB -0.095 28.491 28.738 -0.254 0.000 0.915 68 Q HN 0.490 nan 8.270 nan 0.000 0.440 69 Y N 0.219 120.410 120.300 -0.182 0.000 2.511 69 Y HA 0.022 4.574 4.550 0.002 0.000 0.279 69 Y C 2.192 177.950 175.900 -0.237 0.000 1.157 69 Y CA 0.357 58.340 58.100 -0.194 0.000 1.300 69 Y CB 0.134 38.465 38.460 -0.215 0.000 1.052 69 Y HN 0.021 nan 8.280 nan 0.000 0.529 70 K N 0.791 121.073 120.400 -0.196 0.000 2.063 70 K HA -0.222 4.100 4.320 0.003 0.000 0.208 70 K C 2.214 178.549 176.600 -0.442 0.000 1.048 70 K CA 1.405 57.464 56.287 -0.380 0.000 0.928 70 K CB -0.208 32.022 32.500 -0.450 0.000 0.713 70 K HN 0.271 nan 8.250 nan 0.000 0.442 71 A N 0.344 122.993 122.820 -0.284 0.000 2.015 71 A HA -0.046 4.275 4.320 0.003 0.000 0.219 71 A C 2.100 179.627 177.584 -0.094 0.000 1.163 71 A CA 1.251 53.186 52.037 -0.169 0.000 0.646 71 A CB -0.256 18.669 19.000 -0.125 0.000 0.806 71 A HN 0.181 nan 8.150 nan 0.000 0.448 72 V N -0.678 119.175 119.914 -0.101 0.000 2.379 72 V HA -0.177 3.945 4.120 0.003 0.000 0.245 72 V C 2.515 178.564 176.094 -0.075 0.000 1.044 72 V CA 1.724 63.999 62.300 -0.042 0.000 1.036 72 V CB -0.818 31.021 31.823 0.027 0.000 0.664 72 V HN 0.339 nan 8.190 nan 0.000 0.453 73 V N -0.765 119.062 119.914 -0.144 0.000 2.255 73 V HA -0.273 3.848 4.120 0.003 0.000 0.247 73 V C 2.379 178.328 176.094 -0.242 0.000 1.051 73 V CA 2.133 64.219 62.300 -0.355 0.000 1.018 73 V CB -0.789 30.883 31.823 -0.252 0.000 0.641 73 V HN 0.467 nan 8.190 nan 0.000 0.445 74 Y N 0.170 120.350 120.300 -0.201 0.000 2.181 74 Y HA -0.170 4.381 4.550 0.003 0.000 0.288 74 Y C 2.961 178.777 175.900 -0.139 0.000 1.146 74 Y CA 1.267 59.267 58.100 -0.167 0.000 1.164 74 Y CB -1.251 37.150 38.460 -0.098 0.000 0.982 74 Y HN 0.275 nan 8.280 nan 0.000 0.515 75 S N -0.013 115.726 115.700 0.065 0.000 2.355 75 S HA -0.184 4.288 4.470 0.003 0.000 0.222 75 S C 1.859 176.459 174.600 -0.001 0.000 1.031 75 S CA 1.516 59.731 58.200 0.026 0.000 0.993 75 S CB -0.454 62.760 63.200 0.022 0.000 0.859 75 S HN 0.605 nan 8.310 nan 0.000 0.453 76 N N -0.189 118.493 118.700 -0.030 0.000 2.104 76 N HA -0.099 4.642 4.740 0.003 0.000 0.190 76 N C 1.668 177.170 175.510 -0.013 0.000 1.024 76 N CA 1.761 54.809 53.050 -0.004 0.000 0.853 76 N CB -0.294 38.200 38.487 0.011 0.000 1.008 76 N HN 0.408 nan 8.380 nan 0.000 0.424 77 T N 1.262 115.752 114.554 -0.107 0.000 2.708 77 T HA -0.086 4.265 4.350 0.003 0.000 0.266 77 T C 1.922 176.572 174.700 -0.084 0.000 1.037 77 T CA 0.835 62.877 62.100 -0.097 0.000 1.146 77 T CB -0.171 68.601 68.868 -0.160 0.000 0.865 77 T HN 0.082 nan 8.240 nan 0.000 0.435 78 I N 1.144 121.668 120.570 -0.077 0.000 2.252 78 I HA -0.106 4.066 4.170 0.003 0.000 0.245 78 I C 2.633 178.727 176.117 -0.038 0.000 1.102 78 I CA 1.202 62.455 61.300 -0.079 0.000 1.385 78 I CB -0.539 37.416 38.000 -0.075 0.000 1.064 78 I HN 0.112 nan 8.210 nan 0.000 0.414 79 Q N -0.081 119.720 119.800 0.002 0.000 2.170 79 Q HA -0.132 4.210 4.340 0.003 0.000 0.203 79 Q C 2.443 178.478 176.000 0.059 0.000 0.976 79 Q CA 1.608 57.435 55.803 0.040 0.000 0.858 79 Q CB -0.420 28.352 28.738 0.056 0.000 0.907 79 Q HN 0.472 nan 8.270 nan 0.000 0.433 80 S N 0.927 116.657 115.700 0.049 0.000 2.345 80 S HA -0.128 4.344 4.470 0.003 0.000 0.220 80 S C 1.922 176.566 174.600 0.075 0.000 1.031 80 S CA 0.938 59.184 58.200 0.077 0.000 0.996 80 S CB -0.240 62.987 63.200 0.046 0.000 0.882 80 S HN 0.269 nan 8.310 nan 0.000 0.445 81 I N 1.885 122.457 120.570 0.004 0.000 2.286 81 I HA -0.083 4.089 4.170 0.003 0.000 0.248 81 I C 1.830 177.974 176.117 0.044 0.000 1.115 81 I CA 1.090 62.404 61.300 0.024 0.000 1.392 81 I CB -0.280 37.697 38.000 -0.039 0.000 1.065 81 I HN 0.252 nan 8.210 nan 0.000 0.418 82 I N 0.251 120.827 120.570 0.010 0.000 2.226 82 I HA -0.291 3.881 4.170 0.003 0.000 0.245 82 I C 2.564 178.741 176.117 0.101 0.000 1.100 82 I CA 1.259 62.585 61.300 0.043 0.000 1.374 82 I CB -0.629 37.402 38.000 0.052 0.000 1.057 82 I HN 0.275 nan 8.210 nan 0.000 0.413 83 A N 1.067 123.950 122.820 0.105 0.000 1.933 83 A HA -0.180 4.142 4.320 0.003 0.000 0.218 83 A C 2.264 179.862 177.584 0.023 0.000 1.175 83 A CA 1.510 53.612 52.037 0.109 0.000 0.628 83 A CB -0.762 18.354 19.000 0.194 0.000 0.814 83 A HN 0.394 nan 8.150 nan 0.000 0.444 84 I N -0.575 120.057 120.570 0.104 0.000 2.202 84 I HA -0.235 3.936 4.170 0.003 0.000 0.242 84 I C 2.263 178.357 176.117 -0.038 0.000 1.091 84 I CA 1.310 62.648 61.300 0.064 0.000 1.368 84 I CB -0.356 37.806 38.000 0.271 0.000 1.058 84 I HN 0.266 nan 8.210 nan 0.000 0.410 85 I N 0.395 120.993 120.570 0.047 0.000 2.286 85 I HA -0.293 3.878 4.170 0.003 0.000 0.248 85 I C 2.793 178.912 176.117 0.004 0.000 1.115 85 I CA 1.267 62.600 61.300 0.055 0.000 1.392 85 I CB -0.385 37.722 38.000 0.180 0.000 1.065 85 I HN 0.183 nan 8.210 nan 0.000 0.418 86 R N 1.109 121.613 120.500 0.007 0.000 2.075 86 R HA -0.163 4.179 4.340 0.003 0.000 0.232 86 R C 2.376 178.595 176.300 -0.135 0.000 1.126 86 R CA 1.527 57.612 56.100 -0.023 0.000 0.963 86 R CB -0.235 30.069 30.300 0.007 0.000 0.858 86 R HN 0.351 nan 8.270 nan 0.000 0.435 87 A N 0.853 123.493 122.820 -0.300 0.000 1.933 87 A HA -0.168 4.154 4.320 0.003 0.000 0.218 87 A C 2.179 179.601 177.584 -0.270 0.000 1.175 87 A CA 1.492 53.255 52.037 -0.457 0.000 0.628 87 A CB -0.421 17.826 19.000 -1.256 0.000 0.814 87 A HN 0.357 nan 8.150 nan 0.000 0.444 88 M N -0.589 118.875 119.600 -0.226 0.000 2.149 88 M HA -0.136 4.346 4.480 0.003 0.000 0.261 88 M C 2.237 178.446 176.300 -0.152 0.000 1.064 88 M CA 1.432 56.616 55.300 -0.194 0.000 1.102 88 M CB -0.517 31.914 32.600 -0.283 0.000 1.369 88 M HN 0.523 nan 8.290 nan 0.000 0.408 89 G N -0.215 108.513 108.800 -0.121 0.000 2.394 89 G HA2 -0.194 3.767 3.960 0.003 0.000 0.214 89 G HA3 -0.194 3.767 3.960 0.003 0.000 0.214 89 G C 1.579 176.441 174.900 -0.063 0.000 1.176 89 G CA 0.546 45.599 45.100 -0.078 0.000 0.786 89 G HN 0.379 nan 8.290 nan 0.000 0.533 90 R N -0.052 120.406 120.500 -0.069 0.000 2.096 90 R HA 0.100 4.441 4.340 0.003 0.000 0.235 90 R C 2.088 178.366 176.300 -0.036 0.000 1.127 90 R CA 0.938 57.010 56.100 -0.047 0.000 0.968 90 R CB -0.250 30.021 30.300 -0.048 0.000 0.861 90 R HN 0.392 nan 8.270 nan 0.000 0.440 91 L N 0.456 121.649 121.223 -0.050 0.000 2.607 91 L HA 0.133 4.475 4.340 0.003 0.000 0.228 91 L C 0.435 177.285 176.870 -0.033 0.000 1.123 91 L CA -0.099 54.724 54.840 -0.028 0.000 0.890 91 L CB 0.162 42.212 42.059 -0.015 0.000 1.103 91 L HN 0.117 nan 8.230 nan 0.000 0.468 92 K N 2.019 122.390 120.400 -0.049 0.000 3.585 92 K HA -0.146 4.175 4.320 0.003 0.000 0.275 92 K C -0.802 175.764 176.600 -0.056 0.000 1.026 92 K CA 0.512 56.770 56.287 -0.047 0.000 0.800 92 K CB -1.281 31.202 32.500 -0.027 0.000 1.401 92 K HN 0.310 nan 8.250 nan 0.000 0.453 93 I N 2.040 122.555 120.570 -0.091 0.000 2.406 93 I HA 0.219 4.391 4.170 0.003 0.000 0.290 93 I C 0.614 176.632 176.117 -0.165 0.000 0.999 93 I CA -0.846 60.392 61.300 -0.103 0.000 1.124 93 I CB 1.459 39.398 38.000 -0.102 0.000 1.289 93 I HN 0.048 nan 8.210 nan 0.000 0.441 94 D N 4.900 125.232 120.400 -0.114 0.000 2.312 94 D HA 0.307 4.949 4.640 0.003 0.000 0.248 94 D C -0.325 175.901 176.300 -0.123 0.000 1.086 94 D CA -0.081 53.855 54.000 -0.107 0.000 0.948 94 D CB 1.052 41.850 40.800 -0.003 0.000 1.162 94 D HN 0.060 nan 8.370 nan 0.000 0.446 95 F N 0.275 120.235 119.950 0.016 0.000 2.459 95 F HA 0.212 4.740 4.527 0.003 0.000 0.346 95 F C 1.868 177.673 175.800 0.008 0.000 1.128 95 F CA -0.028 57.981 58.000 0.015 0.000 1.268 95 F CB 0.645 39.655 39.000 0.017 0.000 1.161 95 F HN 0.384 nan 8.300 nan 0.000 0.583 96 G N 0.949 109.873 108.800 0.207 0.000 2.433 96 G HA2 -0.127 3.834 3.960 0.003 0.000 0.216 96 G HA3 -0.127 3.834 3.960 0.003 0.000 0.216 96 G C -0.012 174.946 174.900 0.096 0.000 1.186 96 G CA 0.505 45.669 45.100 0.107 0.000 0.779 96 G HN 0.527 nan 8.290 nan 0.000 0.543 97 D N -0.091 120.368 120.400 0.097 0.000 2.217 97 D HA 0.501 5.143 4.640 0.003 0.000 0.243 97 D C 1.125 177.448 176.300 0.038 0.000 1.054 97 D CA 0.023 54.051 54.000 0.047 0.000 0.838 97 D CB 1.869 42.675 40.800 0.010 0.000 1.162 97 D HN 0.085 nan 8.370 nan 0.000 0.472 98 A N 2.322 125.162 122.820 0.033 0.000 2.024 98 A HA -0.155 4.167 4.320 0.003 0.000 0.220 98 A C 1.987 179.539 177.584 -0.054 0.000 1.164 98 A CA 1.939 53.989 52.037 0.021 0.000 0.643 98 A CB -0.331 18.684 19.000 0.025 0.000 0.806 98 A HN 0.625 nan 8.150 nan 0.000 0.451 99 A N -0.571 122.208 122.820 -0.067 0.000 2.125 99 A HA -0.128 4.193 4.320 0.003 0.000 0.219 99 A C 2.043 179.517 177.584 -0.184 0.000 1.156 99 A CA 1.157 53.136 52.037 -0.096 0.000 0.671 99 A CB -0.399 18.561 19.000 -0.068 0.000 0.794 99 A HN 0.411 nan 8.150 nan 0.000 0.459 100 R N -0.294 120.028 120.500 -0.297 0.000 2.189 100 R HA -0.014 4.327 4.340 0.003 0.000 0.223 100 R C 2.256 178.099 176.300 -0.761 0.000 1.092 100 R CA 1.113 56.881 56.100 -0.553 0.000 0.989 100 R CB -1.043 28.799 30.300 -0.763 0.000 0.876 100 R HN 0.541 nan 8.270 nan 0.000 0.457 101 A N 1.559 124.027 122.820 -0.586 0.000 1.940 101 A HA -0.183 4.139 4.320 0.003 0.000 0.219 101 A C 1.648 179.137 177.584 -0.158 0.000 1.176 101 A CA 1.742 53.589 52.037 -0.317 0.000 0.631 101 A CB -0.257 18.706 19.000 -0.063 0.000 0.814 101 A HN 0.151 nan 8.150 nan 0.000 0.446 102 D N -0.224 120.093 120.400 -0.137 0.000 2.183 102 D HA -0.084 4.557 4.640 0.003 0.000 0.203 102 D C 1.138 177.390 176.300 -0.081 0.000 0.969 102 D CA 0.978 54.933 54.000 -0.074 0.000 0.842 102 D CB -0.292 40.473 40.800 -0.057 0.000 0.957 102 D HN 0.355 nan 8.370 nan 0.000 0.484 103 D N 0.687 121.003 120.400 -0.139 0.000 2.144 103 D HA -0.068 4.573 4.640 0.003 0.000 0.200 103 D C 2.035 178.277 176.300 -0.096 0.000 0.978 103 D CA 0.846 54.775 54.000 -0.119 0.000 0.833 103 D CB -0.089 40.623 40.800 -0.147 0.000 0.961 103 D HN 0.090 nan 8.370 nan 0.000 0.470 104 A N 1.024 123.777 122.820 -0.112 0.000 1.902 104 A HA -0.191 4.130 4.320 0.003 0.000 0.217 104 A C 2.194 179.859 177.584 0.136 0.000 1.181 104 A CA 1.219 53.269 52.037 0.023 0.000 0.623 104 A CB -0.393 18.694 19.000 0.145 0.000 0.818 104 A HN 0.121 nan 8.150 nan 0.000 0.443 105 R N -1.299 119.268 120.500 0.112 0.000 2.073 105 R HA -0.165 4.177 4.340 0.003 0.000 0.234 105 R C 2.445 178.819 176.300 0.124 0.000 1.134 105 R CA 1.678 57.871 56.100 0.156 0.000 0.952 105 R CB -0.281 30.064 30.300 0.075 0.000 0.850 105 R HN 0.561 nan 8.270 nan 0.000 0.433 106 Q N 0.817 120.639 119.800 0.037 0.000 2.291 106 Q HA -0.102 4.240 4.340 0.003 0.000 0.205 106 Q C 1.804 177.790 176.000 -0.023 0.000 0.970 106 Q CA 0.868 56.676 55.803 0.008 0.000 0.876 106 Q CB -0.087 28.638 28.738 -0.021 0.000 0.935 106 Q HN 0.224 nan 8.270 nan 0.000 0.455 107 L N -0.808 120.368 121.223 -0.078 0.000 2.017 107 L HA -0.074 4.267 4.340 0.003 0.000 0.208 107 L C 1.518 178.237 176.870 -0.252 0.000 1.073 107 L CA 1.813 56.520 54.840 -0.222 0.000 0.745 107 L CB -0.618 41.217 42.059 -0.374 0.000 0.894 107 L HN 0.209 nan 8.230 nan 0.000 0.432 108 F N -1.138 118.815 119.950 0.005 0.000 2.234 108 F HA -0.092 4.437 4.527 0.003 0.000 0.299 108 F C 2.380 178.181 175.800 0.002 0.000 1.087 108 F CA 1.309 59.313 58.000 0.007 0.000 1.340 108 F CB -0.935 38.073 39.000 0.014 0.000 1.031 108 F HN -0.113 nan 8.300 nan 0.000 0.500 109 V N 0.100 120.102 119.914 0.148 0.000 2.427 109 V HA -0.243 3.878 4.120 0.003 0.000 0.248 109 V C 2.041 178.158 176.094 0.038 0.000 1.051 109 V CA 1.607 63.955 62.300 0.080 0.000 1.048 109 V CB -0.514 31.339 31.823 0.050 0.000 0.666 109 V HN 0.318 nan 8.190 nan 0.000 0.456 110 L N -0.461 120.766 121.223 0.007 0.000 2.513 110 L HA 0.241 4.583 4.340 0.003 0.000 0.222 110 L C 2.523 179.378 176.870 -0.026 0.000 1.096 110 L CA 0.685 55.514 54.840 -0.018 0.000 0.857 110 L CB -0.604 41.430 42.059 -0.042 0.000 1.026 110 L HN 0.252 nan 8.230 nan 0.000 0.469 111 A N 1.035 123.834 122.820 -0.034 0.000 1.986 111 A HA -0.176 4.146 4.320 0.003 0.000 0.220 111 A C 2.385 179.971 177.584 0.004 0.000 1.171 111 A CA 1.827 53.838 52.037 -0.043 0.000 0.640 111 A CB -1.128 17.834 19.000 -0.063 0.000 0.811 111 A HN 0.434 nan 8.150 nan 0.000 0.451 112 G N -0.586 108.233 108.800 0.032 0.000 2.450 112 G HA2 -0.035 3.927 3.960 0.003 0.000 0.220 112 G HA3 -0.035 3.927 3.960 0.003 0.000 0.220 112 G C 1.682 176.622 174.900 0.067 0.000 1.130 112 G CA 1.415 46.545 45.100 0.049 0.000 0.760 112 G HN 0.821 nan 8.290 nan 0.000 0.557 113 A N 1.234 124.092 122.820 0.063 0.000 1.902 113 A HA 0.278 4.600 4.320 0.003 0.000 0.217 113 A C 2.855 180.550 177.584 0.184 0.000 1.181 113 A CA 2.194 54.307 52.037 0.128 0.000 0.623 113 A CB -0.875 18.178 19.000 0.088 0.000 0.818 113 A HN 0.814 nan 8.150 nan 0.000 0.443 114 A N 0.384 123.248 122.820 0.074 0.000 1.892 114 A HA -0.241 4.081 4.320 0.003 0.000 0.218 114 A C 1.841 179.517 177.584 0.154 0.000 1.188 114 A CA 1.752 53.818 52.037 0.049 0.000 0.631 114 A CB -0.718 18.232 19.000 -0.083 0.000 0.822 114 A HN 0.658 nan 8.150 nan 0.000 0.447 115 E N -0.165 120.096 120.200 0.101 0.000 2.209 115 E HA -0.184 4.167 4.350 0.003 0.000 0.196 115 E C 0.862 177.518 176.600 0.094 0.000 0.993 115 E CA 1.096 57.548 56.400 0.086 0.000 0.819 115 E CB -0.167 29.573 29.700 0.066 0.000 0.745 115 E HN 0.611 nan 8.360 nan 0.000 0.477 116 E N -0.443 119.848 120.200 0.151 0.000 2.463 116 E HA 0.102 4.454 4.350 0.003 0.000 0.193 116 E C 0.991 177.604 176.600 0.022 0.000 1.041 116 E CA 0.373 56.878 56.400 0.174 0.000 0.879 116 E CB 0.952 30.851 29.700 0.331 0.000 0.997 116 E HN 0.371 nan 8.360 nan 0.000 0.478 117 G N 1.122 109.917 108.800 -0.008 0.000 2.131 117 G HA2 -0.250 3.712 3.960 0.003 0.000 0.223 117 G HA3 -0.250 3.712 3.960 0.003 0.000 0.223 117 G C -0.202 174.490 174.900 -0.348 0.000 0.990 117 G CA -0.253 44.714 45.100 -0.221 0.000 0.671 117 G HN 0.158 nan 8.290 nan 0.000 0.521 118 F N -0.826 119.287 119.950 0.271 0.000 2.520 118 F HA 0.825 5.354 4.527 0.003 0.000 0.322 118 F C 0.256 176.044 175.800 -0.020 0.000 1.103 118 F CA -1.297 56.803 58.000 0.167 0.000 0.926 118 F CB 2.270 41.312 39.000 0.070 0.000 1.154 118 F HN 0.018 nan 8.300 nan 0.000 0.453 119 M N 3.694 123.329 119.600 0.058 0.000 2.031 119 M HA 0.295 4.777 4.480 0.003 0.000 0.273 119 M C -0.452 175.797 176.300 -0.085 0.000 0.904 119 M CA -0.483 54.672 55.300 -0.243 0.000 0.963 119 M CB 0.785 32.946 32.600 -0.733 0.000 1.707 119 M HN 0.628 nan 8.290 nan 0.000 0.427 120 T N 1.271 115.794 114.554 -0.052 0.000 2.860 120 T HA 0.614 4.965 4.350 0.003 0.000 0.299 120 T C 1.234 175.900 174.700 -0.056 0.000 1.045 120 T CA -0.077 62.005 62.100 -0.030 0.000 1.071 120 T CB 1.208 70.062 68.868 -0.024 0.000 0.985 120 T HN 0.747 nan 8.240 nan 0.000 0.537 121 A N 0.579 123.377 122.820 -0.036 0.000 1.972 121 A HA -0.075 4.246 4.320 0.003 0.000 0.219 121 A C 2.300 179.855 177.584 -0.049 0.000 1.169 121 A CA 1.824 53.836 52.037 -0.041 0.000 0.635 121 A CB -1.050 17.935 19.000 -0.025 0.000 0.810 121 A HN 1.053 nan 8.150 nan 0.000 0.446 122 E N -0.525 119.648 120.200 -0.044 0.000 2.051 122 E HA -0.206 4.146 4.350 0.003 0.000 0.192 122 E C 1.914 178.477 176.600 -0.061 0.000 0.991 122 E CA 1.433 57.805 56.400 -0.046 0.000 0.799 122 E CB -0.223 29.454 29.700 -0.039 0.000 0.748 122 E HN 0.443 nan 8.360 nan 0.000 0.449 123 L N 0.952 122.130 121.223 -0.075 0.000 2.046 123 L HA -0.056 4.285 4.340 0.003 0.000 0.208 123 L C 2.275 179.076 176.870 -0.114 0.000 1.077 123 L CA 2.179 56.959 54.840 -0.099 0.000 0.747 123 L CB -0.783 41.206 42.059 -0.117 0.000 0.896 123 L HN 0.197 nan 8.230 nan 0.000 0.432 124 A N -0.473 122.275 122.820 -0.120 0.000 1.902 124 A HA -0.088 4.234 4.320 0.003 0.000 0.217 124 A C 2.346 179.881 177.584 -0.082 0.000 1.181 124 A CA 1.613 53.577 52.037 -0.121 0.000 0.623 124 A CB -1.592 17.336 19.000 -0.119 0.000 0.818 124 A HN 0.530 nan 8.150 nan 0.000 0.443 125 G N -0.698 108.063 108.800 -0.065 0.000 2.418 125 G HA2 -0.097 3.865 3.960 0.003 0.000 0.217 125 G HA3 -0.097 3.865 3.960 0.003 0.000 0.217 125 G C 1.517 176.390 174.900 -0.045 0.000 1.158 125 G CA 1.174 46.246 45.100 -0.046 0.000 0.771 125 G HN 0.310 nan 8.290 nan 0.000 0.545 126 V N 1.178 121.058 119.914 -0.058 0.000 2.295 126 V HA -0.161 3.961 4.120 0.003 0.000 0.246 126 V C 2.803 178.866 176.094 -0.051 0.000 1.049 126 V CA 1.645 63.908 62.300 -0.061 0.000 1.024 126 V CB -0.346 31.431 31.823 -0.076 0.000 0.648 126 V HN 0.407 nan 8.190 nan 0.000 0.447 127 I N -0.604 119.929 120.570 -0.063 0.000 2.315 127 I HA -0.236 3.935 4.170 0.003 0.000 0.248 127 I C 2.513 178.643 176.117 0.022 0.000 1.117 127 I CA 1.511 62.783 61.300 -0.047 0.000 1.404 127 I CB -0.443 37.494 38.000 -0.105 0.000 1.071 127 I HN 0.277 nan 8.210 nan 0.000 0.419 128 K N 0.757 121.165 120.400 0.012 0.000 2.002 128 K HA -0.150 4.172 4.320 0.003 0.000 0.209 128 K C 2.283 178.936 176.600 0.087 0.000 1.048 128 K CA 1.370 57.698 56.287 0.068 0.000 0.930 128 K CB -0.231 32.283 32.500 0.024 0.000 0.714 128 K HN 0.269 nan 8.250 nan 0.000 0.438 129 R N 0.841 121.360 120.500 0.032 0.000 2.096 129 R HA -0.087 4.254 4.340 0.003 0.000 0.235 129 R C 2.423 178.747 176.300 0.040 0.000 1.127 129 R CA 1.124 57.234 56.100 0.016 0.000 0.968 129 R CB -0.440 29.847 30.300 -0.022 0.000 0.861 129 R HN 0.172 nan 8.270 nan 0.000 0.440 130 L N -0.549 120.711 121.223 0.062 0.000 2.017 130 L HA -0.192 4.149 4.340 0.003 0.000 0.208 130 L C 2.473 179.471 176.870 0.213 0.000 1.073 130 L CA 1.268 56.180 54.840 0.119 0.000 0.745 130 L CB -0.534 41.591 42.059 0.110 0.000 0.894 130 L HN 0.454 nan 8.230 nan 0.000 0.432 131 W N 1.585 122.877 121.300 -0.013 0.000 2.374 131 W HA -0.217 4.445 4.660 0.003 0.000 0.288 131 W C 2.006 178.508 176.519 -0.030 0.000 1.218 131 W CA 1.164 58.487 57.345 -0.036 0.000 1.245 131 W CB 0.119 29.534 29.460 -0.075 0.000 1.126 131 W HN 0.109 nan 8.180 nan 0.000 0.545 132 K N 0.160 120.539 120.400 -0.036 0.000 2.432 132 K HA -0.091 4.231 4.320 0.003 0.000 0.196 132 K C 0.131 176.664 176.600 -0.112 0.000 1.038 132 K CA 0.331 56.524 56.287 -0.157 0.000 0.986 132 K CB -0.296 32.167 32.500 -0.062 0.000 0.782 132 K HN 0.014 nan 8.250 nan 0.000 0.485 133 D N 0.304 120.686 120.400 -0.029 0.000 2.424 133 D HA -0.048 4.593 4.640 0.003 0.000 0.244 133 D C 1.141 177.441 176.300 -0.001 0.000 1.134 133 D CA -0.005 54.012 54.000 0.027 0.000 0.881 133 D CB 1.084 41.970 40.800 0.144 0.000 1.191 133 D HN 0.032 nan 8.370 nan 0.000 0.445 134 S N 2.044 117.748 115.700 0.007 0.000 2.399 134 S HA -0.115 4.356 4.470 0.003 0.000 0.231 134 S C 2.053 176.661 174.600 0.013 0.000 1.022 134 S CA 0.831 59.027 58.200 -0.007 0.000 0.983 134 S CB -0.539 62.660 63.200 -0.001 0.000 0.803 134 S HN 0.589 nan 8.310 nan 0.000 0.480 135 G N 1.196 110.024 108.800 0.045 0.000 2.394 135 G HA2 -0.053 3.909 3.960 0.003 0.000 0.215 135 G HA3 -0.053 3.909 3.960 0.003 0.000 0.215 135 G C 1.434 176.341 174.900 0.011 0.000 1.165 135 G CA 0.815 45.925 45.100 0.016 0.000 0.784 135 G HN 0.471 nan 8.290 nan 0.000 0.535 136 V N 0.499 120.452 119.914 0.065 0.000 2.343 136 V HA -0.178 3.944 4.120 0.003 0.000 0.247 136 V C 2.989 179.144 176.094 0.102 0.000 1.051 136 V CA 1.737 64.099 62.300 0.103 0.000 1.036 136 V CB -0.316 31.622 31.823 0.192 0.000 0.654 136 V HN 0.279 nan 8.190 nan 0.000 0.451 137 Q N -0.214 119.588 119.800 0.003 0.000 2.119 137 Q HA -0.109 4.232 4.340 0.003 0.000 0.201 137 Q C 2.455 178.516 176.000 0.101 0.000 0.972 137 Q CA 1.819 57.614 55.803 -0.013 0.000 0.847 137 Q CB -0.646 28.007 28.738 -0.142 0.000 0.903 137 Q HN 0.651 nan 8.270 nan 0.000 0.433 138 A N 0.202 123.056 122.820 0.057 0.000 1.902 138 A HA -0.203 4.118 4.320 0.003 0.000 0.217 138 A C 2.499 180.133 177.584 0.084 0.000 1.181 138 A CA 1.585 53.652 52.037 0.051 0.000 0.623 138 A CB -1.134 17.878 19.000 0.021 0.000 0.818 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 C N -1.651 117.716 119.300 0.111 0.000 2.446 139 C HA -0.042 4.420 4.460 0.003 0.000 0.277 139 C C 2.420 177.593 174.990 0.305 0.000 1.275 139 C CA 1.002 60.117 59.018 0.162 0.000 1.727 139 C CB -1.546 26.245 27.740 0.085 0.000 2.010 139 C HN 0.663 nan 8.230 nan 0.000 0.486 140 F N 2.613 122.680 119.950 0.194 0.000 2.126 140 F HA -0.094 4.435 4.527 0.003 0.000 0.299 140 F C 1.975 177.861 175.800 0.142 0.000 1.096 140 F CA 2.017 60.163 58.000 0.243 0.000 1.255 140 F CB -0.720 38.417 39.000 0.228 0.000 0.997 140 F HN 0.265 nan 8.300 nan 0.000 0.479 141 N N 0.677 119.319 118.700 -0.096 0.000 2.571 141 N HA -0.034 4.708 4.740 0.003 0.000 0.189 141 N C 0.666 176.081 175.510 -0.158 0.000 1.154 141 N CA 0.542 53.467 53.050 -0.208 0.000 0.907 141 N CB -0.197 38.263 38.487 -0.046 0.000 0.977 141 N HN 0.459 nan 8.380 nan 0.000 0.449 142 R N -0.242 120.208 120.500 -0.083 0.000 2.629 142 R HA 0.128 4.470 4.340 0.003 0.000 0.386 142 R C 1.418 177.632 176.300 -0.143 0.000 1.071 142 R CA -0.037 56.036 56.100 -0.045 0.000 1.104 142 R CB 0.332 30.672 30.300 0.066 0.000 1.370 142 R HN 0.103 nan 8.270 nan 0.000 0.574 143 S N 1.224 116.695 115.700 -0.383 0.000 2.465 143 S HA -0.245 4.226 4.470 0.003 0.000 0.241 143 S C 1.889 176.079 174.600 -0.683 0.000 1.000 143 S CA 1.060 58.748 58.200 -0.854 0.000 0.964 143 S CB -0.203 62.610 63.200 -0.646 0.000 0.763 143 S HN 0.485 nan 8.310 nan 0.000 0.512 144 R N 1.212 121.487 120.500 -0.375 0.000 2.285 144 R HA 0.115 4.457 4.340 0.003 0.000 0.213 144 R C 1.476 177.661 176.300 -0.192 0.000 1.068 144 R CA 1.306 57.249 56.100 -0.261 0.000 1.004 144 R CB -0.517 29.664 30.300 -0.199 0.000 0.873 144 R HN 0.494 nan 8.270 nan 0.000 0.467 145 E N 0.051 120.150 120.200 -0.169 0.000 2.478 145 E HA 0.013 4.365 4.350 0.003 0.000 0.194 145 E C -0.540 176.137 176.600 0.128 0.000 1.045 145 E CA 0.359 56.764 56.400 0.009 0.000 0.868 145 E CB 0.159 29.923 29.700 0.107 0.000 0.885 145 E HN 0.521 nan 8.360 nan 0.000 0.505 146 Y N -2.681 117.614 120.300 -0.008 0.000 2.967 146 Y HA 0.429 4.981 4.550 0.003 0.000 0.311 146 Y C -1.048 174.860 175.900 0.013 0.000 1.555 146 Y CA -1.525 56.580 58.100 0.009 0.000 1.084 146 Y CB 0.606 39.079 38.460 0.021 0.000 1.508 146 Y HN -0.390 nan 8.280 nan 0.000 0.457 147 Q N 1.739 121.661 119.800 0.203 0.000 2.314 147 Q HA 0.565 4.907 4.340 0.003 0.000 0.259 147 Q C -1.741 174.354 176.000 0.157 0.000 0.951 147 Q CA -0.523 55.337 55.803 0.095 0.000 0.909 147 Q CB 2.286 31.085 28.738 0.103 0.000 1.236 147 Q HN 0.724 nan 8.270 nan 0.000 0.444 148 L N 2.861 124.111 121.223 0.045 0.000 2.455 148 L HA 0.432 4.774 4.340 0.003 0.000 0.264 148 L C -1.044 175.879 176.870 0.088 0.000 0.968 148 L CA -0.486 54.424 54.840 0.115 0.000 0.827 148 L CB 1.973 44.101 42.059 0.114 0.000 1.317 148 L HN 0.376 nan 8.230 nan 0.000 0.407 149 N N 2.631 121.404 118.700 0.122 0.000 2.454 149 N HA 0.012 4.753 4.740 0.003 0.000 0.260 149 N C 0.337 175.912 175.510 0.109 0.000 1.218 149 N CA 0.049 53.164 53.050 0.108 0.000 0.904 149 N CB 0.676 39.239 38.487 0.127 0.000 1.065 149 N HN 0.584 nan 8.380 nan 0.000 0.462 150 D N 0.465 120.909 120.400 0.073 0.000 2.221 150 D HA -0.090 4.552 4.640 0.003 0.000 0.204 150 D C 0.550 176.890 176.300 0.066 0.000 0.982 150 D CA 1.290 55.329 54.000 0.065 0.000 0.857 150 D CB 0.107 40.926 40.800 0.031 0.000 0.934 150 D HN 0.381 nan 8.370 nan 0.000 0.475 151 S N -0.023 115.702 115.700 0.042 0.000 2.634 151 S HA 0.247 4.718 4.470 0.003 0.000 0.221 151 S C 1.765 176.398 174.600 0.055 0.000 0.952 151 S CA 0.178 58.359 58.200 -0.031 0.000 0.930 151 S CB 0.583 63.675 63.200 -0.181 0.000 0.780 151 S HN 0.281 nan 8.310 nan 0.000 0.498 152 A N 2.391 125.279 122.820 0.113 0.000 1.851 152 A HA -0.013 4.308 4.320 0.003 0.000 0.216 152 A C 2.395 179.881 177.584 -0.163 0.000 1.195 152 A CA 1.767 53.829 52.037 0.042 0.000 0.622 152 A CB -1.266 17.809 19.000 0.125 0.000 0.831 152 A HN 0.565 nan 8.150 nan 0.000 0.444 153 A N -1.732 121.051 122.820 -0.062 0.000 1.902 153 A HA -0.128 4.193 4.320 0.003 0.000 0.217 153 A C 2.141 179.673 177.584 -0.086 0.000 1.181 153 A CA 1.767 53.739 52.037 -0.108 0.000 0.623 153 A CB -0.899 18.219 19.000 0.197 0.000 0.818 153 A HN 0.795 nan 8.150 nan 0.000 0.443 154 Y N -0.717 119.486 120.300 -0.162 0.000 2.081 154 Y HA -0.321 4.231 4.550 0.003 0.000 0.280 154 Y C 2.167 177.914 175.900 -0.254 0.000 1.163 154 Y CA 2.367 60.323 58.100 -0.240 0.000 1.135 154 Y CB -0.436 37.788 38.460 -0.393 0.000 0.970 154 Y HN 0.381 nan 8.280 nan 0.000 0.498 155 Y N -0.484 119.786 120.300 -0.050 0.000 2.243 155 Y HA -0.107 4.444 4.550 0.002 0.000 0.293 155 Y C 2.350 178.050 175.900 -0.333 0.000 1.124 155 Y CA 1.185 59.184 58.100 -0.169 0.000 1.159 155 Y CB -0.800 37.638 38.460 -0.037 0.000 1.008 155 Y HN 0.097 nan 8.280 nan 0.000 0.527 156 L N -0.136 120.872 121.223 -0.357 0.000 2.083 156 L HA -0.228 4.113 4.340 0.003 0.000 0.209 156 L C 1.773 178.332 176.870 -0.518 0.000 1.083 156 L CA 1.159 55.548 54.840 -0.752 0.000 0.752 156 L CB -0.453 40.553 42.059 -1.756 0.000 0.899 156 L HN 0.227 nan 8.230 nan 0.000 0.433 157 N N -0.688 117.856 118.700 -0.259 0.000 2.512 157 N HA -0.121 4.620 4.740 0.003 0.000 0.183 157 N C 0.621 176.080 175.510 -0.086 0.000 1.073 157 N CA 0.904 53.960 53.050 0.011 0.000 0.911 157 N CB -0.006 38.514 38.487 0.055 0.000 0.964 157 N HN 0.217 nan 8.380 nan 0.000 0.447 158 D N -0.059 120.230 120.400 -0.185 0.000 2.593 158 D HA 0.097 4.739 4.640 0.003 0.000 0.241 158 D C 1.370 177.579 176.300 -0.151 0.000 1.257 158 D CA -0.314 53.577 54.000 -0.182 0.000 0.828 158 D CB 0.260 40.880 40.800 -0.299 0.000 1.049 158 D HN -0.030 nan 8.370 nan 0.000 0.490 159 L N 0.667 121.808 121.223 -0.136 0.000 2.042 159 L HA -0.157 4.185 4.340 0.003 0.000 0.210 159 L C 1.426 178.218 176.870 -0.130 0.000 1.076 159 L CA 1.842 56.596 54.840 -0.143 0.000 0.749 159 L CB -0.166 41.816 42.059 -0.128 0.000 0.893 159 L HN -0.034 nan 8.230 nan 0.000 0.432 160 D N -1.028 119.318 120.400 -0.090 0.000 2.123 160 D HA -0.234 4.407 4.640 0.003 0.000 0.196 160 D C 2.286 178.538 176.300 -0.080 0.000 0.992 160 D CA 1.308 55.265 54.000 -0.071 0.000 0.833 160 D CB -0.144 40.630 40.800 -0.043 0.000 0.954 160 D HN 0.338 nan 8.370 nan 0.000 0.455 161 R N 0.715 121.159 120.500 -0.093 0.000 2.061 161 R HA -0.057 4.285 4.340 0.003 0.000 0.230 161 R C 2.551 178.730 176.300 -0.201 0.000 1.140 161 R CA 1.171 57.221 56.100 -0.084 0.000 0.940 161 R CB -0.332 29.935 30.300 -0.055 0.000 0.839 161 R HN 0.317 nan 8.270 nan 0.000 0.429 162 I N -1.751 118.591 120.570 -0.381 0.000 2.756 162 I HA 0.039 4.210 4.170 0.003 0.000 0.262 162 I C 1.748 177.536 176.117 -0.548 0.000 1.225 162 I CA 1.494 62.234 61.300 -0.934 0.000 1.472 162 I CB -0.166 37.415 38.000 -0.700 0.000 1.094 162 I HN 0.094 nan 8.210 nan 0.000 0.454 163 A N 0.275 122.944 122.820 -0.252 0.000 2.275 163 A HA 0.160 4.481 4.320 0.003 0.000 0.212 163 A C 1.178 178.745 177.584 -0.028 0.000 1.201 163 A CA -0.150 51.802 52.037 -0.141 0.000 0.843 163 A CB -0.327 18.579 19.000 -0.157 0.000 0.873 163 A HN 0.572 nan 8.150 nan 0.000 0.492 164 Q N 0.704 120.502 119.800 -0.002 0.000 2.386 164 Q HA 0.137 4.479 4.340 0.003 0.000 0.282 164 Q C -2.346 173.728 176.000 0.123 0.000 1.050 164 Q CA -1.403 54.436 55.803 0.060 0.000 0.918 164 Q CB 0.088 28.872 28.738 0.077 0.000 1.266 164 Q HN 0.195 nan 8.270 nan 0.000 0.423 165 P HA -0.012 nan 4.420 nan 0.000 0.271 165 P C -0.755 176.617 177.300 0.120 0.000 1.216 165 P CA 0.151 63.318 63.100 0.112 0.000 0.771 165 P CB 0.542 32.288 31.700 0.078 0.000 0.864 166 N N -0.545 118.230 118.700 0.125 0.000 2.829 166 N HA -0.229 4.512 4.740 0.003 0.000 0.250 166 N C -0.339 175.231 175.510 0.100 0.000 1.090 166 N CA 0.517 53.619 53.050 0.086 0.000 0.781 166 N CB -2.180 36.342 38.487 0.059 0.000 1.124 166 N HN 0.530 nan 8.380 nan 0.000 0.559 167 Y N 1.834 122.150 120.300 0.026 0.000 2.610 167 Y HA 0.391 4.943 4.550 0.003 0.000 0.332 167 Y C 0.366 176.245 175.900 -0.034 0.000 1.201 167 Y CA 0.124 58.232 58.100 0.014 0.000 1.465 167 Y CB 0.412 38.907 38.460 0.057 0.000 1.283 167 Y HN 0.144 nan 8.280 nan 0.000 0.563 168 I N 8.946 129.152 120.570 -0.607 0.000 2.447 168 I HA 0.304 4.476 4.170 0.003 0.000 0.287 168 I C -2.357 173.280 176.117 -0.800 0.000 1.023 168 I CA -2.313 58.597 61.300 -0.649 0.000 1.083 168 I CB 1.866 39.704 38.000 -0.270 0.000 1.245 168 I HN 0.547 nan 8.210 nan 0.000 0.434 169 P HA -0.006 nan 4.420 nan 0.000 0.264 169 P C -0.021 177.190 177.300 -0.149 0.000 1.183 169 P CA 0.135 63.001 63.100 -0.390 0.000 0.763 169 P CB 0.364 31.921 31.700 -0.238 0.000 0.807 170 T N -0.109 114.445 114.554 0.000 0.000 2.788 170 T HA 0.102 4.454 4.350 0.003 0.000 0.280 170 T C 1.277 175.957 174.700 -0.034 0.000 0.984 170 T CA -0.533 61.572 62.100 0.009 0.000 0.972 170 T CB 0.507 69.420 68.868 0.074 0.000 1.039 170 T HN 0.258 nan 8.240 nan 0.000 0.530 171 Q N -0.042 119.741 119.800 -0.027 0.000 2.135 171 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 171 Q C 2.221 178.163 176.000 -0.097 0.000 0.981 171 Q CA 1.786 57.556 55.803 -0.054 0.000 0.856 171 Q CB -0.605 28.128 28.738 -0.009 0.000 0.902 171 Q HN 0.850 nan 8.270 nan 0.000 0.425 172 Q N 1.152 120.926 119.800 -0.043 0.000 2.119 172 Q HA -0.136 4.206 4.340 0.003 0.000 0.201 172 Q C 1.316 177.246 176.000 -0.117 0.000 0.972 172 Q CA 1.530 57.287 55.803 -0.076 0.000 0.847 172 Q CB -0.075 28.673 28.738 0.017 0.000 0.903 172 Q HN 0.252 nan 8.270 nan 0.000 0.433 173 D N -0.784 119.648 120.400 0.054 0.000 2.123 173 D HA -0.143 4.499 4.640 0.003 0.000 0.196 173 D C 1.860 178.160 176.300 -0.001 0.000 0.992 173 D CA 1.445 55.563 54.000 0.195 0.000 0.833 173 D CB -0.203 40.795 40.800 0.330 0.000 0.954 173 D HN 0.181 nan 8.370 nan 0.000 0.455 174 V N 0.985 120.764 119.914 -0.226 0.000 2.295 174 V HA -0.216 3.906 4.120 0.003 0.000 0.246 174 V C 2.672 178.481 176.094 -0.476 0.000 1.049 174 V CA 1.142 63.096 62.300 -0.576 0.000 1.024 174 V CB -0.514 30.710 31.823 -0.998 0.000 0.648 174 V HN 0.185 nan 8.190 nan 0.000 0.447 175 L N -0.492 120.519 121.223 -0.353 0.000 2.127 175 L HA -0.147 4.194 4.340 0.003 0.000 0.211 175 L C 2.637 179.362 176.870 -0.242 0.000 1.089 175 L CA 1.318 55.996 54.840 -0.270 0.000 0.757 175 L CB -0.483 41.444 42.059 -0.221 0.000 0.899 175 L HN 0.224 nan 8.230 nan 0.000 0.434 176 R N -0.113 120.214 120.500 -0.288 0.000 2.299 176 R HA 0.031 4.372 4.340 0.003 0.000 0.197 176 R C 0.883 177.156 176.300 -0.046 0.000 0.971 176 R CA 0.463 56.366 56.100 -0.330 0.000 1.030 176 R CB -0.882 28.923 30.300 -0.826 0.000 0.932 176 R HN 0.435 nan 8.270 nan 0.000 0.477 177 T N -0.520 114.058 114.554 0.041 0.000 2.900 177 T HA 0.193 4.545 4.350 0.003 0.000 0.307 177 T C 0.316 175.066 174.700 0.084 0.000 1.065 177 T CA -0.527 61.656 62.100 0.137 0.000 1.105 177 T CB 1.765 70.703 68.868 0.116 0.000 0.979 177 T HN 0.025 nan 8.240 nan 0.000 0.544 178 R N 1.266 121.832 120.500 0.109 0.000 2.483 178 R HA 0.573 4.915 4.340 0.003 0.000 0.303 178 R C -2.172 174.174 176.300 0.076 0.000 0.987 178 R CA -0.677 55.472 56.100 0.081 0.000 0.881 178 R CB 1.564 31.915 30.300 0.084 0.000 1.177 178 R HN 0.624 nan 8.270 nan 0.000 0.451 179 V N 5.108 125.063 119.914 0.069 0.000 2.567 179 V HA 0.265 4.387 4.120 0.003 0.000 0.298 179 V C -0.346 175.784 176.094 0.060 0.000 1.047 179 V CA -1.081 61.256 62.300 0.061 0.000 0.880 179 V CB 1.962 33.820 31.823 0.058 0.000 1.009 179 V HN 0.687 nan 8.190 nan 0.000 0.429 180 K N 2.305 122.741 120.400 0.059 0.000 2.451 180 K HA 0.235 4.557 4.320 0.003 0.000 0.280 180 K C 0.246 176.885 176.600 0.066 0.000 1.020 180 K CA 0.028 56.354 56.287 0.064 0.000 1.008 180 K CB 0.508 33.047 32.500 0.064 0.000 0.917 180 K HN 0.668 nan 8.250 nan 0.000 0.478 181 T N 2.570 117.169 114.554 0.076 0.000 2.851 181 T HA 0.153 4.505 4.350 0.003 0.000 0.298 181 T C 0.360 175.115 174.700 0.093 0.000 0.977 181 T CA -0.406 61.743 62.100 0.081 0.000 1.126 181 T CB 0.730 69.650 68.868 0.086 0.000 0.916 181 T HN 0.671 nan 8.240 nan 0.000 0.529 182 T N -0.162 114.442 114.554 0.082 0.000 2.907 182 T HA 0.787 5.139 4.350 0.003 0.000 0.292 182 T C 0.373 175.124 174.700 0.086 0.000 1.043 182 T CA -0.145 62.007 62.100 0.086 0.000 1.003 182 T CB 1.728 70.635 68.868 0.065 0.000 1.084 182 T HN 1.142 nan 8.240 nan 0.000 0.483 183 G N 1.233 110.091 108.800 0.097 0.000 2.693 183 G HA2 -0.057 3.905 3.960 0.003 0.000 0.226 183 G HA3 -0.057 3.905 3.960 0.003 0.000 0.226 183 G C -0.793 174.179 174.900 0.119 0.000 1.354 183 G CA -0.298 44.858 45.100 0.092 0.000 0.873 183 G HN 1.110 nan 8.290 nan 0.000 0.562 184 I N -0.015 120.626 120.570 0.117 0.000 2.418 184 I HA 0.466 4.638 4.170 0.003 0.000 0.287 184 I C 0.197 176.388 176.117 0.124 0.000 1.008 184 I CA -0.990 60.402 61.300 0.153 0.000 1.104 184 I CB 1.965 40.088 38.000 0.205 0.000 1.264 184 I HN 0.391 nan 8.210 nan 0.000 0.438 185 V N 5.782 125.759 119.914 0.106 0.000 2.394 185 V HA 0.320 4.442 4.120 0.003 0.000 0.282 185 V C -0.018 176.072 176.094 -0.008 0.000 1.031 185 V CA -0.504 61.827 62.300 0.051 0.000 0.881 185 V CB 1.533 33.383 31.823 0.045 0.000 0.982 185 V HN 0.727 nan 8.190 nan 0.000 0.451 186 E N 2.999 123.150 120.200 -0.082 0.000 2.176 186 E HA 0.601 4.952 4.350 0.003 0.000 0.267 186 E C -1.083 175.419 176.600 -0.164 0.000 0.893 186 E CA -0.414 55.815 56.400 -0.285 0.000 0.761 186 E CB 1.647 31.165 29.700 -0.304 0.000 1.133 186 E HN 0.713 nan 8.360 nan 0.000 0.409 187 T N 3.624 118.114 114.554 -0.107 0.000 2.876 187 T HA 0.391 4.743 4.350 0.003 0.000 0.289 187 T C -1.026 173.849 174.700 0.292 0.000 1.014 187 T CA -0.629 61.514 62.100 0.072 0.000 0.986 187 T CB 1.012 69.939 68.868 0.099 0.000 1.021 187 T HN 0.423 nan 8.240 nan 0.000 0.458 188 H N 1.629 120.767 119.070 0.115 0.000 2.572 188 H HA 0.680 5.237 4.556 0.002 0.000 0.359 188 H C -1.028 174.492 175.328 0.318 0.000 1.134 188 H CA -1.041 55.122 56.048 0.192 0.000 1.187 188 H CB 1.852 31.786 29.762 0.288 0.000 1.597 188 H HN 0.662 nan 8.280 nan 0.000 0.524 189 F N -1.207 118.942 119.950 0.332 0.000 2.703 189 F HA 0.387 4.915 4.527 0.001 0.000 0.308 189 F C -1.467 174.529 175.800 0.326 0.000 1.126 189 F CA -0.928 57.205 58.000 0.223 0.000 0.959 189 F CB 1.189 40.234 39.000 0.075 0.000 1.297 189 F HN 0.214 nan 8.300 nan 0.000 0.441 190 T N 3.244 118.042 114.554 0.406 0.000 2.794 190 T HA 0.645 4.997 4.350 0.003 0.000 0.280 190 T C -1.854 173.125 174.700 0.465 0.000 0.987 190 T CA -0.218 62.091 62.100 0.348 0.000 0.993 190 T CB 0.994 69.989 68.868 0.212 0.000 0.939 190 T HN 0.592 nan 8.240 nan 0.000 0.449 191 F N 3.023 123.149 119.950 0.294 0.000 2.588 191 F HA 0.395 4.923 4.527 0.002 0.000 0.318 191 F C -0.073 175.879 175.800 0.254 0.000 1.155 191 F CA -1.735 56.392 58.000 0.211 0.000 0.967 191 F CB 1.178 40.189 39.000 0.019 0.000 1.236 191 F HN 0.628 nan 8.300 nan 0.000 0.455 192 K N 5.095 125.382 120.400 -0.189 0.000 3.077 192 K HA -0.233 4.089 4.320 0.003 0.000 0.264 192 K C -0.269 176.268 176.600 -0.104 0.000 1.008 192 K CA 1.150 57.266 56.287 -0.284 0.000 0.740 192 K CB -1.073 31.086 32.500 -0.569 0.000 1.273 192 K HN 0.851 nan 8.250 nan 0.000 0.477 193 D N -1.710 118.684 120.400 -0.011 0.000 3.077 193 D HA -0.216 4.425 4.640 0.003 0.000 0.217 193 D C -0.148 176.137 176.300 -0.025 0.000 1.162 193 D CA 1.508 55.504 54.000 -0.006 0.000 0.943 193 D CB -0.789 39.992 40.800 -0.031 0.000 1.122 193 D HN 0.422 nan 8.370 nan 0.000 0.413 194 L N 0.528 121.738 121.223 -0.021 0.000 2.317 194 L HA 0.336 4.677 4.340 0.003 0.000 0.281 194 L C 0.762 177.587 176.870 -0.075 0.000 1.024 194 L CA -0.705 54.044 54.840 -0.153 0.000 0.810 194 L CB 2.001 43.823 42.059 -0.395 0.000 1.240 194 L HN 0.057 nan 8.230 nan 0.000 0.427 195 H N 3.516 122.433 119.070 -0.254 0.000 2.690 195 H HA 0.319 4.877 4.556 0.003 0.000 0.289 195 H C -1.284 173.807 175.328 -0.395 0.000 1.089 195 H CA -0.734 55.185 56.048 -0.216 0.000 1.299 195 H CB 0.632 30.293 29.762 -0.167 0.000 1.405 195 H HN 0.342 nan 8.280 nan 0.000 0.463 196 F N 4.016 123.576 119.950 -0.651 0.000 2.396 196 F HA 0.278 4.805 4.527 0.001 0.000 0.343 196 F C 0.414 175.648 175.800 -0.942 0.000 1.104 196 F CA -0.373 57.119 58.000 -0.846 0.000 1.161 196 F CB 1.148 39.357 39.000 -1.318 0.000 1.146 196 F HN 0.401 nan 8.300 nan 0.000 0.522 197 K N 4.686 124.790 120.400 -0.494 0.000 2.572 197 K HA 0.352 4.674 4.320 0.003 0.000 0.244 197 K C -0.873 175.671 176.600 -0.093 0.000 0.965 197 K CA -0.465 55.573 56.287 -0.415 0.000 0.943 197 K CB 1.855 34.133 32.500 -0.371 0.000 1.154 197 K HN 0.638 nan 8.250 nan 0.000 0.447 198 M N 3.921 123.455 119.600 -0.111 0.000 2.157 198 M HA 0.414 4.895 4.480 0.003 0.000 0.354 198 M C -1.523 174.656 176.300 -0.202 0.000 1.170 198 M CA -0.528 54.791 55.300 0.033 0.000 1.060 198 M CB 0.500 33.215 32.600 0.192 0.000 1.615 198 M HN 0.339 nan 8.290 nan 0.000 0.460 199 F N 2.849 122.850 119.950 0.085 0.000 2.458 199 F HA 0.457 4.986 4.527 0.003 0.000 0.336 199 F C -0.225 175.592 175.800 0.029 0.000 1.114 199 F CA -0.682 57.360 58.000 0.070 0.000 0.987 199 F CB 1.310 40.354 39.000 0.074 0.000 1.130 199 F HN 0.476 nan 8.300 nan 0.000 0.458 200 D N 2.389 122.880 120.400 0.152 0.000 2.646 200 D HA 0.644 5.286 4.640 0.003 0.000 0.245 200 D C -1.325 175.027 176.300 0.088 0.000 1.099 200 D CA -0.376 53.669 54.000 0.075 0.000 0.849 200 D CB 1.983 42.811 40.800 0.047 0.000 1.448 200 D HN 0.369 nan 8.370 nan 0.000 0.489 201 V N 0.196 120.134 119.914 0.041 0.000 3.130 201 V HA 0.969 5.090 4.120 0.003 0.000 0.310 201 V C 0.488 176.664 176.094 0.136 0.000 1.158 201 V CA -0.923 61.434 62.300 0.096 0.000 1.029 201 V CB 1.366 33.240 31.823 0.085 0.000 1.057 201 V HN 0.573 nan 8.190 nan 0.000 0.436 202 G N 0.107 109.041 108.800 0.224 0.000 2.432 202 G HA2 0.489 4.451 3.960 0.003 0.000 0.257 202 G HA3 0.489 4.451 3.960 0.003 0.000 0.257 202 G C 0.746 175.887 174.900 0.401 0.000 1.238 202 G CA 0.019 45.261 45.100 0.236 0.000 0.838 202 G HN 1.568 nan 8.290 nan 0.000 0.547 203 G N 0.636 109.622 108.800 0.311 0.000 3.020 203 G HA2 0.127 4.088 3.960 0.003 0.000 0.217 203 G HA3 0.127 4.088 3.960 0.003 0.000 0.217 203 G C 0.815 175.836 174.900 0.202 0.000 1.144 203 G CA -0.016 45.314 45.100 0.383 0.000 0.760 203 G HN 0.846 nan 8.290 nan 0.000 0.548 204 Q N 0.150 120.034 119.800 0.139 0.000 2.432 204 Q HA 0.231 4.572 4.340 0.003 0.000 0.264 204 Q C 1.047 177.065 176.000 0.029 0.000 1.035 204 Q CA -0.346 55.503 55.803 0.078 0.000 0.908 204 Q CB 1.026 29.805 28.738 0.070 0.000 1.280 204 Q HN 0.129 nan 8.270 nan 0.000 0.455 205 R N 0.987 121.489 120.500 0.003 0.000 2.119 205 R HA -0.210 4.132 4.340 0.003 0.000 0.246 205 R C 2.439 178.709 176.300 -0.050 0.000 1.146 205 R CA 2.149 58.225 56.100 -0.040 0.000 0.962 205 R CB -0.422 29.865 30.300 -0.022 0.000 0.863 205 R HN 0.943 nan 8.270 nan 0.000 0.442 206 S N 0.461 116.153 115.700 -0.012 0.000 2.447 206 S HA -0.075 4.396 4.470 0.003 0.000 0.233 206 S C 1.498 176.097 174.600 -0.001 0.000 1.006 206 S CA 0.842 59.039 58.200 -0.006 0.000 0.957 206 S CB 0.070 63.279 63.200 0.014 0.000 0.773 206 S HN 0.229 nan 8.310 nan 0.000 0.507 207 E N 1.177 121.387 120.200 0.016 0.000 2.447 207 E HA 0.170 4.521 4.350 0.003 0.000 0.195 207 E C 1.956 178.556 176.600 0.000 0.000 1.028 207 E CA 0.022 56.461 56.400 0.065 0.000 0.876 207 E CB -0.152 29.636 29.700 0.148 0.000 0.885 207 E HN 0.599 nan 8.360 nan 0.000 0.500 208 R N 1.189 121.556 120.500 -0.221 0.000 2.152 208 R HA -0.116 4.226 4.340 0.003 0.000 0.232 208 R C 2.238 178.268 176.300 -0.450 0.000 1.117 208 R CA 1.324 57.006 56.100 -0.696 0.000 0.981 208 R CB -0.228 29.584 30.300 -0.813 0.000 0.870 208 R HN 0.147 nan 8.270 nan 0.000 0.451 209 K N 0.949 121.228 120.400 -0.201 0.000 2.360 209 K HA -0.127 4.195 4.320 0.003 0.000 0.201 209 K C 1.225 177.776 176.600 -0.081 0.000 1.046 209 K CA 1.330 57.536 56.287 -0.134 0.000 0.945 209 K CB 0.038 32.496 32.500 -0.069 0.000 0.750 209 K HN 0.085 nan 8.250 nan 0.000 0.464 210 K N -0.401 120.029 120.400 0.050 0.000 2.400 210 K HA -0.009 4.312 4.320 0.003 0.000 0.194 210 K C 1.296 178.034 176.600 0.230 0.000 1.033 210 K CA 0.325 56.741 56.287 0.215 0.000 1.021 210 K CB 0.014 32.699 32.500 0.309 0.000 0.808 210 K HN 0.163 nan 8.250 nan 0.000 0.505 211 W N 2.005 123.255 121.300 -0.083 0.000 2.321 211 W HA -0.197 4.465 4.660 0.003 0.000 0.306 211 W C 1.837 178.073 176.519 -0.471 0.000 1.217 211 W CA 0.726 58.021 57.345 -0.083 0.000 1.257 211 W CB -0.986 28.505 29.460 0.051 0.000 1.145 211 W HN 0.120 nan 8.180 nan 0.000 0.509 212 I N -2.180 118.011 120.570 -0.632 0.000 2.423 212 I HA -0.290 3.881 4.170 0.003 0.000 0.254 212 I C 2.073 177.825 176.117 -0.608 0.000 1.151 212 I CA 1.653 62.274 61.300 -1.132 0.000 1.421 212 I CB -1.620 35.868 38.000 -0.853 0.000 1.079 212 I HN 0.041 nan 8.210 nan 0.000 0.431 213 H N 0.216 119.186 119.070 -0.166 0.000 2.521 213 H HA 0.059 4.616 4.556 0.003 0.000 0.286 213 H C 1.680 177.008 175.328 -0.000 0.000 1.034 213 H CA 1.348 57.361 56.048 -0.057 0.000 1.278 213 H CB -0.183 29.576 29.762 -0.004 0.000 1.386 213 H HN 0.470 nan 8.280 nan 0.000 0.567 214 C N 0.519 119.900 119.300 0.135 0.000 2.906 214 C HA 0.117 4.578 4.460 0.003 0.000 0.274 214 C C 1.850 177.051 174.990 0.352 0.000 1.257 214 C CA -0.569 58.539 59.018 0.150 0.000 1.695 214 C CB -1.381 26.444 27.740 0.142 0.000 1.958 214 C HN 0.279 nan 8.230 nan 0.000 0.619 215 F N 1.919 121.941 119.950 0.121 0.000 2.699 215 F HA 0.077 4.605 4.527 0.003 0.000 0.298 215 F C 1.313 177.363 175.800 0.417 0.000 1.154 215 F CA 0.525 58.698 58.000 0.288 0.000 1.457 215 F CB -0.640 38.413 39.000 0.087 0.000 1.106 215 F HN 0.268 nan 8.300 nan 0.000 0.585 216 E N -0.102 120.335 120.200 0.394 0.000 2.313 216 E HA 0.409 4.761 4.350 0.003 0.000 0.276 216 E C 1.017 177.731 176.600 0.191 0.000 1.031 216 E CA 0.395 57.002 56.400 0.346 0.000 0.857 216 E CB 0.608 30.434 29.700 0.210 0.000 1.040 216 E HN 0.285 nan 8.360 nan 0.000 0.408 217 G N 3.337 112.235 108.800 0.163 0.000 2.305 217 G HA2 -0.229 3.732 3.960 0.003 0.000 0.287 217 G HA3 -0.229 3.732 3.960 0.003 0.000 0.287 217 G C -0.082 174.829 174.900 0.018 0.000 1.036 217 G CA 0.341 45.468 45.100 0.046 0.000 0.887 217 G HN 0.456 nan 8.290 nan 0.000 0.505 218 V N 0.580 120.531 119.914 0.060 0.000 2.455 218 V HA 0.263 4.385 4.120 0.003 0.000 0.273 218 V C 1.755 177.839 176.094 -0.018 0.000 1.045 218 V CA 0.696 63.013 62.300 0.027 0.000 0.976 218 V CB 1.033 32.895 31.823 0.066 0.000 0.993 218 V HN 0.456 nan 8.190 nan 0.000 0.475 219 T N 3.408 117.941 114.554 -0.035 0.000 2.809 219 T HA 0.206 4.557 4.350 0.003 0.000 0.260 219 T C 0.623 175.291 174.700 -0.053 0.000 1.039 219 T CA 1.300 63.366 62.100 -0.056 0.000 1.141 219 T CB 0.166 68.987 68.868 -0.079 0.000 0.869 219 T HN 0.865 nan 8.240 nan 0.000 0.437 220 A N 0.152 122.947 122.820 -0.042 0.000 2.574 220 A HA 0.719 5.040 4.320 0.003 0.000 0.297 220 A C -1.474 176.062 177.584 -0.080 0.000 1.062 220 A CA -0.751 51.255 52.037 -0.053 0.000 0.686 220 A CB 1.174 20.162 19.000 -0.022 0.000 1.285 220 A HN 0.304 nan 8.150 nan 0.000 0.403 221 I N 1.951 122.442 120.570 -0.132 0.000 2.377 221 I HA 0.393 4.565 4.170 0.003 0.000 0.293 221 I C -0.749 175.307 176.117 -0.101 0.000 0.987 221 I CA -0.404 60.795 61.300 -0.168 0.000 1.185 221 I CB 1.643 39.459 38.000 -0.307 0.000 1.341 221 I HN 0.495 nan 8.210 nan 0.000 0.455 222 I N 6.623 127.109 120.570 -0.139 0.000 2.371 222 I HA 0.205 4.376 4.170 0.003 0.000 0.282 222 I C -0.709 175.299 176.117 -0.182 0.000 1.031 222 I CA -0.437 60.706 61.300 -0.260 0.000 1.180 222 I CB 0.808 38.523 38.000 -0.474 0.000 1.336 222 I HN 0.399 nan 8.210 nan 0.000 0.467 223 F N 6.949 126.804 119.950 -0.158 0.000 2.404 223 F HA 0.364 4.892 4.527 0.002 0.000 0.358 223 F C 0.205 175.963 175.800 -0.069 0.000 1.120 223 F CA -0.394 57.581 58.000 -0.043 0.000 1.144 223 F CB 0.412 39.520 39.000 0.179 0.000 1.133 223 F HN 0.369 nan 8.300 nan 0.000 0.495 224 C N 5.639 124.728 119.300 -0.353 0.000 2.365 224 C HA 0.765 5.227 4.460 0.003 0.000 0.351 224 C C -0.255 174.636 174.990 -0.166 0.000 1.240 224 C CA -0.880 58.047 59.018 -0.151 0.000 2.062 224 C CB 0.726 28.402 27.740 -0.106 0.000 2.387 224 C HN 0.586 nan 8.230 nan 0.000 0.537 225 V N 2.509 122.379 119.914 -0.072 0.000 2.638 225 V HA 0.628 4.750 4.120 0.003 0.000 0.306 225 V C 0.121 176.181 176.094 -0.058 0.000 1.052 225 V CA -0.428 61.826 62.300 -0.076 0.000 0.885 225 V CB 1.776 33.402 31.823 -0.329 0.000 0.999 225 V HN 1.032 nan 8.190 nan 0.000 0.424 226 A N 4.643 127.468 122.820 0.010 0.000 2.343 226 A HA 0.539 4.860 4.320 0.003 0.000 0.305 226 A C 1.036 178.654 177.584 0.056 0.000 1.308 226 A CA -0.247 51.811 52.037 0.035 0.000 0.949 226 A CB -0.004 19.030 19.000 0.056 0.000 1.148 226 A HN 0.939 nan 8.150 nan 0.000 0.545 227 L N 2.385 123.617 121.223 0.015 0.000 2.081 227 L HA -0.247 4.095 4.340 0.003 0.000 0.212 227 L C 2.654 179.700 176.870 0.294 0.000 1.080 227 L CA 1.986 56.810 54.840 -0.027 0.000 0.754 227 L CB -0.258 41.629 42.059 -0.287 0.000 0.893 227 L HN 0.859 nan 8.230 nan 0.000 0.433 228 S N -2.010 113.889 115.700 0.332 0.000 2.603 228 S HA -0.112 4.360 4.470 0.003 0.000 0.229 228 S C 1.182 175.843 174.600 0.102 0.000 0.972 228 S CA 0.696 59.099 58.200 0.339 0.000 0.935 228 S CB -0.305 63.025 63.200 0.216 0.000 0.769 228 S HN 0.346 nan 8.310 nan 0.000 0.536 229 D N 1.372 121.846 120.400 0.123 0.000 2.355 229 D HA 0.044 4.685 4.640 0.003 0.000 0.218 229 D C 1.406 177.713 176.300 0.012 0.000 1.004 229 D CA 0.291 54.311 54.000 0.035 0.000 0.880 229 D CB -0.418 40.427 40.800 0.075 0.000 0.911 229 D HN 0.776 nan 8.370 nan 0.000 0.528 230 Y N 0.893 121.245 120.300 0.086 0.000 2.298 230 Y HA -0.192 4.360 4.550 0.002 0.000 0.287 230 Y C 1.104 176.978 175.900 -0.044 0.000 1.164 230 Y CA 1.429 59.547 58.100 0.031 0.000 1.229 230 Y CB -0.635 37.910 38.460 0.142 0.000 0.977 230 Y HN -0.071 nan 8.280 nan 0.000 0.538 231 D N -0.125 120.010 120.400 -0.442 0.000 2.440 231 D HA 0.161 4.803 4.640 0.003 0.000 0.216 231 D C 0.026 176.199 176.300 -0.212 0.000 1.150 231 D CA -0.083 53.736 54.000 -0.302 0.000 0.832 231 D CB -0.496 40.050 40.800 -0.423 0.000 0.992 231 D HN 0.436 nan 8.370 nan 0.000 0.502 232 L N 0.280 121.396 121.223 -0.178 0.000 2.331 232 L HA 0.644 4.985 4.340 0.003 0.000 0.268 232 L C 0.261 177.080 176.870 -0.086 0.000 1.015 232 L CA -1.505 53.261 54.840 -0.124 0.000 0.807 232 L CB 1.965 43.960 42.059 -0.107 0.000 1.293 232 L HN -0.104 nan 8.230 nan 0.000 0.451 233 V N -1.177 118.703 119.914 -0.057 0.000 2.960 233 V HA 0.517 4.639 4.120 0.003 0.000 0.315 233 V C -0.226 175.864 176.094 -0.007 0.000 1.087 233 V CA -1.078 61.204 62.300 -0.030 0.000 0.982 233 V CB 1.841 33.653 31.823 -0.019 0.000 1.039 233 V HN 0.531 nan 8.190 nan 0.000 0.437 234 L N 2.269 123.497 121.223 0.010 0.000 2.456 234 L HA 0.357 4.699 4.340 0.003 0.000 0.272 234 L C 1.907 178.793 176.870 0.026 0.000 1.189 234 L CA 0.446 55.300 54.840 0.025 0.000 0.846 234 L CB 1.044 43.122 42.059 0.032 0.000 1.111 234 L HN 0.998 nan 8.230 nan 0.000 0.475 235 A N 2.386 125.226 122.820 0.033 0.000 1.902 235 A HA -0.157 4.165 4.320 0.003 0.000 0.217 235 A C 1.911 179.516 177.584 0.035 0.000 1.181 235 A CA 1.431 53.490 52.037 0.038 0.000 0.623 235 A CB -0.339 18.688 19.000 0.044 0.000 0.818 235 A HN 0.884 nan 8.150 nan 0.000 0.443 236 E N -0.591 119.628 120.200 0.033 0.000 2.347 236 E HA 0.028 4.379 4.350 0.003 0.000 0.196 236 E C -0.295 176.320 176.600 0.025 0.000 1.008 236 E CA 0.933 57.349 56.400 0.028 0.000 0.852 236 E CB 0.124 29.838 29.700 0.024 0.000 0.783 236 E HN 0.553 nan 8.360 nan 0.000 0.505 237 D N -0.877 119.539 120.400 0.026 0.000 2.738 237 D HA 0.039 4.680 4.640 0.003 0.000 0.218 237 D C -0.676 175.638 176.300 0.023 0.000 1.345 237 D CA -0.359 53.656 54.000 0.024 0.000 0.943 237 D CB 0.904 41.719 40.800 0.024 0.000 1.514 237 D HN -0.030 nan 8.370 nan 0.000 0.585 238 E N 1.981 122.195 120.200 0.023 0.000 2.502 238 E HA 0.074 4.425 4.350 0.003 0.000 0.194 238 E C 0.662 177.272 176.600 0.017 0.000 1.062 238 E CA 0.339 56.751 56.400 0.019 0.000 0.867 238 E CB 0.460 30.174 29.700 0.024 0.000 0.888 238 E HN 0.302 nan 8.360 nan 0.000 0.510 239 E N 0.099 120.311 120.200 0.021 0.000 2.460 239 E HA 0.114 4.466 4.350 0.003 0.000 0.200 239 E C -0.061 176.557 176.600 0.031 0.000 1.011 239 E CA 0.007 56.421 56.400 0.024 0.000 0.912 239 E CB 0.394 30.110 29.700 0.026 0.000 0.953 239 E HN 0.252 nan 8.360 nan 0.000 0.494 240 M N 2.167 121.784 119.600 0.029 0.000 2.129 240 M HA 0.200 4.681 4.480 0.003 0.000 0.348 240 M C -0.440 175.866 176.300 0.010 0.000 1.116 240 M CA -0.617 54.707 55.300 0.040 0.000 1.022 240 M CB 0.822 33.451 32.600 0.047 0.000 1.599 240 M HN -0.263 nan 8.290 nan 0.000 0.449 241 N N 4.151 122.838 118.700 -0.022 0.000 2.468 241 N HA 0.072 4.814 4.740 0.003 0.000 0.265 241 N C 0.410 175.860 175.510 -0.101 0.000 1.199 241 N CA 0.279 53.231 53.050 -0.163 0.000 0.928 241 N CB 0.814 38.980 38.487 -0.536 0.000 1.059 241 N HN 0.809 nan 8.380 nan 0.000 0.467 242 R N 2.920 123.384 120.500 -0.060 0.000 2.105 242 R HA -0.185 4.157 4.340 0.003 0.000 0.239 242 R C 1.965 178.308 176.300 0.072 0.000 1.135 242 R CA 1.565 57.677 56.100 0.019 0.000 0.967 242 R CB -0.133 30.180 30.300 0.023 0.000 0.861 242 R HN 0.658 nan 8.270 nan 0.000 0.442 243 M N -0.303 119.311 119.600 0.024 0.000 2.175 243 M HA -0.145 4.337 4.480 0.003 0.000 0.264 243 M C 1.636 178.057 176.300 0.202 0.000 1.063 243 M CA 1.706 57.097 55.300 0.152 0.000 1.119 243 M CB -0.006 32.677 32.600 0.140 0.000 1.377 243 M HN 0.247 nan 8.290 nan 0.000 0.415 244 H N -1.244 117.853 119.070 0.044 0.000 2.387 244 H HA -0.188 4.370 4.556 0.003 0.000 0.299 244 H C 1.950 177.316 175.328 0.064 0.000 1.090 244 H CA 1.362 57.419 56.048 0.015 0.000 1.332 244 H CB 0.033 29.790 29.762 -0.008 0.000 1.386 244 H HN 0.452 nan 8.280 nan 0.000 0.516 245 E N 0.779 121.108 120.200 0.215 0.000 2.051 245 E HA -0.176 4.176 4.350 0.003 0.000 0.192 245 E C 2.517 179.270 176.600 0.254 0.000 0.991 245 E CA 1.360 57.871 56.400 0.184 0.000 0.799 245 E CB -0.174 29.612 29.700 0.144 0.000 0.748 245 E HN 0.166 nan 8.360 nan 0.000 0.449 246 S N -0.876 115.018 115.700 0.324 0.000 2.370 246 S HA -0.186 4.286 4.470 0.003 0.000 0.226 246 S C 1.974 176.902 174.600 0.547 0.000 1.033 246 S CA 1.666 60.175 58.200 0.514 0.000 1.011 246 S CB -0.265 63.278 63.200 0.571 0.000 0.852 246 S HN 0.346 nan 8.310 nan 0.000 0.457 247 M N 0.686 120.441 119.600 0.257 0.000 2.108 247 M HA -0.130 4.352 4.480 0.003 0.000 0.261 247 M C 2.278 178.634 176.300 0.092 0.000 1.066 247 M CA 1.592 56.848 55.300 -0.074 0.000 1.107 247 M CB -0.386 32.050 32.600 -0.273 0.000 1.356 247 M HN 0.241 nan 8.290 nan 0.000 0.406 248 K N 0.485 120.963 120.400 0.129 0.000 2.032 248 K HA -0.138 4.184 4.320 0.003 0.000 0.209 248 K C 1.892 178.593 176.600 0.168 0.000 1.048 248 K CA 1.287 57.643 56.287 0.115 0.000 0.927 248 K CB -0.386 32.175 32.500 0.101 0.000 0.712 248 K HN 0.320 nan 8.250 nan 0.000 0.441 249 L N -0.183 121.211 121.223 0.286 0.000 2.017 249 L HA -0.193 4.149 4.340 0.003 0.000 0.208 249 L C 2.418 179.491 176.870 0.337 0.000 1.073 249 L CA 1.093 56.180 54.840 0.412 0.000 0.745 249 L CB -0.422 42.037 42.059 0.666 0.000 0.894 249 L HN 0.107 nan 8.230 nan 0.000 0.432 250 F N 1.183 121.131 119.950 -0.003 0.000 2.134 250 F HA -0.264 4.264 4.527 0.002 0.000 0.299 250 F C 2.332 178.026 175.800 -0.176 0.000 1.097 250 F CA 1.871 59.584 58.000 -0.478 0.000 1.264 250 F CB -0.301 38.445 39.000 -0.424 0.000 1.001 250 F HN 0.143 nan 8.300 nan 0.000 0.479 251 D N -0.653 119.712 120.400 -0.058 0.000 2.123 251 D HA -0.203 4.438 4.640 0.003 0.000 0.196 251 D C 2.395 178.630 176.300 -0.110 0.000 0.992 251 D CA 1.563 55.499 54.000 -0.107 0.000 0.833 251 D CB -0.391 40.401 40.800 -0.013 0.000 0.954 251 D HN 0.334 nan 8.370 nan 0.000 0.455 252 S N -0.834 114.860 115.700 -0.011 0.000 2.356 252 S HA -0.086 4.386 4.470 0.003 0.000 0.223 252 S C 2.107 176.749 174.600 0.070 0.000 1.032 252 S CA 0.825 59.059 58.200 0.057 0.000 1.005 252 S CB -0.219 63.065 63.200 0.140 0.000 0.867 252 S HN 0.212 nan 8.310 nan 0.000 0.449 253 I N 1.377 121.981 120.570 0.056 0.000 2.163 253 I HA -0.132 4.040 4.170 0.003 0.000 0.240 253 I C 2.859 178.922 176.117 -0.089 0.000 1.081 253 I CA 0.974 62.324 61.300 0.082 0.000 1.353 253 I CB -1.863 36.190 38.000 0.089 0.000 1.054 253 I HN 0.486 nan 8.210 nan 0.000 0.407 254 C N 2.050 121.071 119.300 -0.465 0.000 2.401 254 C HA -0.166 4.296 4.460 0.003 0.000 0.276 254 C C 2.379 177.249 174.990 -0.200 0.000 1.233 254 C CA 1.155 59.878 59.018 -0.492 0.000 1.753 254 C CB -1.268 25.887 27.740 -0.976 0.000 2.029 254 C HN 0.502 nan 8.230 nan 0.000 0.478 255 N N 1.017 119.628 118.700 -0.149 0.000 2.398 255 N HA 0.016 4.757 4.740 0.003 0.000 0.188 255 N C 0.037 175.549 175.510 0.003 0.000 1.122 255 N CA 0.172 53.185 53.050 -0.061 0.000 0.866 255 N CB -0.576 37.874 38.487 -0.062 0.000 0.970 255 N HN 0.587 nan 8.380 nan 0.000 0.462 256 N N 2.486 121.221 118.700 0.057 0.000 2.431 256 N HA -0.039 4.703 4.740 0.003 0.000 0.265 256 N C 1.251 176.788 175.510 0.045 0.000 1.184 256 N CA 0.107 53.203 53.050 0.077 0.000 0.943 256 N CB 0.818 39.386 38.487 0.136 0.000 1.080 256 N HN 0.242 nan 8.380 nan 0.000 0.477 257 K N 3.647 124.064 120.400 0.029 0.000 2.160 257 K HA -0.175 4.146 4.320 0.003 0.000 0.206 257 K C 1.752 178.346 176.600 -0.010 0.000 1.047 257 K CA 0.776 57.072 56.287 0.014 0.000 0.930 257 K CB -0.267 32.249 32.500 0.026 0.000 0.720 257 K HN 0.630 nan 8.250 nan 0.000 0.450 258 W N 1.257 122.405 121.300 -0.253 0.000 2.350 258 W HA -0.166 4.496 4.660 0.003 0.000 0.289 258 W C 0.084 176.342 176.519 -0.436 0.000 1.215 258 W CA 0.796 57.902 57.345 -0.399 0.000 1.236 258 W CB 0.015 29.115 29.460 -0.601 0.000 1.130 258 W HN 0.024 nan 8.180 nan 0.000 0.541 259 F N 0.701 120.593 119.950 -0.097 0.000 2.645 259 F HA 0.108 4.636 4.527 0.003 0.000 0.300 259 F C 2.081 177.785 175.800 -0.160 0.000 1.115 259 F CA 0.528 58.412 58.000 -0.193 0.000 1.355 259 F CB -0.947 37.965 39.000 -0.147 0.000 1.026 259 F HN -0.342 nan 8.300 nan 0.000 0.536 260 T N -0.335 114.201 114.554 -0.030 0.000 2.665 260 T HA -0.201 4.150 4.350 0.003 0.000 0.268 260 T C 1.220 175.898 174.700 -0.036 0.000 1.035 260 T CA 1.936 64.016 62.100 -0.034 0.000 1.151 260 T CB -0.137 68.694 68.868 -0.061 0.000 0.862 260 T HN 0.203 nan 8.240 nan 0.000 0.438 261 D N 0.889 121.243 120.400 -0.076 0.000 2.325 261 D HA 0.118 4.760 4.640 0.003 0.000 0.225 261 D C 0.127 176.399 176.300 -0.048 0.000 1.096 261 D CA 0.231 54.190 54.000 -0.068 0.000 0.844 261 D CB 0.188 40.923 40.800 -0.108 0.000 0.925 261 D HN 0.284 nan 8.370 nan 0.000 0.513 262 T N 0.520 115.065 114.554 -0.014 0.000 2.829 262 T HA 0.258 4.610 4.350 0.003 0.000 0.282 262 T C 0.389 175.087 174.700 -0.004 0.000 0.990 262 T CA -0.427 61.664 62.100 -0.014 0.000 1.028 262 T CB 1.800 70.677 68.868 0.015 0.000 0.951 262 T HN -0.202 nan 8.240 nan 0.000 0.460 263 S N 3.316 119.014 115.700 -0.002 0.000 2.533 263 S HA 0.231 4.702 4.470 0.003 0.000 0.282 263 S C 0.188 174.825 174.600 0.062 0.000 1.304 263 S CA -0.547 57.693 58.200 0.066 0.000 1.063 263 S CB -0.008 63.196 63.200 0.007 0.000 0.881 263 S HN 0.416 nan 8.310 nan 0.000 0.493 264 I N 4.637 125.298 120.570 0.152 0.000 2.328 264 I HA 0.366 4.537 4.170 0.003 0.000 0.287 264 I C -0.246 176.022 176.117 0.253 0.000 1.012 264 I CA -0.354 61.018 61.300 0.120 0.000 1.195 264 I CB 0.565 38.603 38.000 0.063 0.000 1.350 264 I HN 0.489 nan 8.210 nan 0.000 0.464 265 I N 6.941 127.621 120.570 0.184 0.000 2.354 265 I HA 0.296 4.467 4.170 0.003 0.000 0.292 265 I C -0.395 175.820 176.117 0.162 0.000 0.989 265 I CA -0.688 60.738 61.300 0.210 0.000 1.188 265 I CB 1.962 40.011 38.000 0.082 0.000 1.342 265 I HN 0.307 nan 8.210 nan 0.000 0.457 266 L N 7.546 128.897 121.223 0.213 0.000 2.276 266 L HA 0.534 4.876 4.340 0.003 0.000 0.286 266 L C -1.369 175.643 176.870 0.237 0.000 1.024 266 L CA 0.010 54.921 54.840 0.119 0.000 0.826 266 L CB 0.425 42.422 42.059 -0.104 0.000 1.211 266 L HN 0.228 nan 8.230 nan 0.000 0.422 267 F N 6.178 126.099 119.950 -0.048 0.000 2.350 267 F HA 0.371 4.899 4.527 0.002 0.000 0.365 267 F C 0.050 175.715 175.800 -0.225 0.000 1.122 267 F CA -0.976 56.968 58.000 -0.093 0.000 1.139 267 F CB 0.960 39.939 39.000 -0.034 0.000 1.220 267 F HN 0.291 nan 8.300 nan 0.000 0.499 268 L N 4.581 125.661 121.223 -0.238 0.000 2.375 268 L HA 0.188 4.529 4.340 0.003 0.000 0.276 268 L C 0.425 177.182 176.870 -0.189 0.000 1.162 268 L CA -0.325 54.278 54.840 -0.395 0.000 0.991 268 L CB -0.233 41.328 42.059 -0.830 0.000 1.315 268 L HN 0.475 nan 8.230 nan 0.000 0.431 269 N N 2.550 121.203 118.700 -0.078 0.000 2.379 269 N HA 0.151 4.893 4.740 0.003 0.000 0.260 269 N C 0.066 175.598 175.510 0.037 0.000 1.254 269 N CA -0.190 52.858 53.050 -0.005 0.000 0.958 269 N CB 0.564 39.069 38.487 0.030 0.000 1.208 269 N HN 0.311 nan 8.380 nan 0.000 0.532 270 K N -0.874 119.562 120.400 0.060 0.000 3.117 270 K HA -0.239 4.083 4.320 0.003 0.000 0.269 270 K C 0.514 177.226 176.600 0.186 0.000 1.098 270 K CA 0.896 57.243 56.287 0.099 0.000 0.785 270 K CB -1.126 31.432 32.500 0.097 0.000 1.242 270 K HN 0.719 nan 8.250 nan 0.000 0.491 271 K N 0.196 120.716 120.400 0.200 0.000 2.209 271 K HA -0.187 4.134 4.320 0.003 0.000 0.204 271 K C 1.360 178.136 176.600 0.293 0.000 1.048 271 K CA 1.858 58.355 56.287 0.351 0.000 0.940 271 K CB -0.012 32.713 32.500 0.375 0.000 0.729 271 K HN 0.364 nan 8.250 nan 0.000 0.451 272 D N 2.206 122.695 120.400 0.150 0.000 2.097 272 D HA -0.201 4.440 4.640 0.003 0.000 0.197 272 D C 2.115 178.483 176.300 0.114 0.000 0.984 272 D CA 1.072 55.119 54.000 0.078 0.000 0.826 272 D CB -0.518 40.306 40.800 0.039 0.000 0.973 272 D HN 0.341 nan 8.370 nan 0.000 0.460 273 L N -0.926 120.387 121.223 0.149 0.000 2.093 273 L HA -0.043 4.298 4.340 0.003 0.000 0.208 273 L C 2.635 179.637 176.870 0.220 0.000 1.085 273 L CA 0.712 55.641 54.840 0.148 0.000 0.755 273 L CB -0.537 41.598 42.059 0.127 0.000 0.904 273 L HN -0.074 nan 8.230 nan 0.000 0.435 274 F N 1.289 121.343 119.950 0.173 0.000 2.134 274 F HA -0.228 4.300 4.527 0.003 0.000 0.299 274 F C 2.547 178.511 175.800 0.273 0.000 1.097 274 F CA 1.845 60.004 58.000 0.264 0.000 1.264 274 F CB -0.156 39.033 39.000 0.315 0.000 1.001 274 F HN 0.083 nan 8.300 nan 0.000 0.479 275 E N -0.208 120.144 120.200 0.253 0.000 2.118 275 E HA -0.306 4.045 4.350 0.003 0.000 0.195 275 E C 2.083 178.669 176.600 -0.023 0.000 0.992 275 E CA 1.546 57.989 56.400 0.071 0.000 0.804 275 E CB -0.173 29.449 29.700 -0.130 0.000 0.741 275 E HN 0.441 nan 8.360 nan 0.000 0.458 276 E N 0.905 121.107 120.200 0.004 0.000 2.076 276 E HA -0.144 4.208 4.350 0.003 0.000 0.190 276 E C 1.872 178.463 176.600 -0.016 0.000 0.979 276 E CA 1.307 57.706 56.400 -0.002 0.000 0.807 276 E CB -0.085 29.629 29.700 0.024 0.000 0.761 276 E HN 0.147 nan 8.360 nan 0.000 0.454 277 K N -0.146 120.246 120.400 -0.013 0.000 2.097 277 K HA -0.101 4.220 4.320 0.003 0.000 0.205 277 K C 2.054 178.655 176.600 0.001 0.000 1.050 277 K CA 1.125 57.408 56.287 -0.007 0.000 0.938 277 K CB -0.245 32.265 32.500 0.017 0.000 0.718 277 K HN 0.186 nan 8.250 nan 0.000 0.442 278 I N 2.093 122.580 120.570 -0.138 0.000 2.423 278 I HA -0.240 3.932 4.170 0.003 0.000 0.254 278 I C 1.370 177.447 176.117 -0.067 0.000 1.151 278 I CA 1.550 62.733 61.300 -0.194 0.000 1.421 278 I CB -0.008 37.664 38.000 -0.546 0.000 1.079 278 I HN 0.113 nan 8.210 nan 0.000 0.431 279 K N 0.475 120.847 120.400 -0.047 0.000 2.283 279 K HA -0.126 4.196 4.320 0.003 0.000 0.202 279 K C 1.525 178.126 176.600 0.001 0.000 1.048 279 K CA 1.365 57.642 56.287 -0.016 0.000 0.948 279 K CB -0.053 32.439 32.500 -0.014 0.000 0.742 279 K HN 0.485 nan 8.250 nan 0.000 0.458 280 K N -1.208 119.197 120.400 0.008 0.000 2.521 280 K HA 0.145 4.467 4.320 0.003 0.000 0.213 280 K C 0.093 176.710 176.600 0.028 0.000 1.223 280 K CA -0.121 56.173 56.287 0.012 0.000 1.013 280 K CB 1.107 33.604 32.500 -0.004 0.000 1.017 280 K HN -0.147 nan 8.250 nan 0.000 0.591 281 S N 3.341 119.081 115.700 0.067 0.000 2.659 281 S HA 0.393 4.864 4.470 0.003 0.000 0.312 281 S C -2.713 172.021 174.600 0.223 0.000 1.114 281 S CA -1.606 56.658 58.200 0.107 0.000 1.063 281 S CB 1.273 64.497 63.200 0.039 0.000 0.996 281 S HN 0.077 nan 8.310 nan 0.000 0.478 282 P HA 0.029 nan 4.420 nan 0.000 0.263 282 P C 0.740 178.184 177.300 0.240 0.000 1.195 282 P CA -0.352 62.850 63.100 0.170 0.000 0.762 282 P CB 0.661 32.434 31.700 0.122 0.000 0.799 283 L N 4.729 126.004 121.223 0.086 0.000 2.362 283 L HA -0.100 4.241 4.340 0.003 0.000 0.219 283 L C 2.152 179.096 176.870 0.123 0.000 1.134 283 L CA 2.213 56.993 54.840 -0.100 0.000 0.807 283 L CB -1.439 40.358 42.059 -0.437 0.000 0.927 283 L HN 0.428 nan 8.230 nan 0.000 0.447 284 T N -3.646 111.018 114.554 0.184 0.000 2.977 284 T HA -0.144 4.207 4.350 0.003 0.000 0.271 284 T C 1.934 176.727 174.700 0.154 0.000 1.105 284 T CA 1.309 63.522 62.100 0.189 0.000 1.116 284 T CB -0.732 68.227 68.868 0.152 0.000 0.878 284 T HN 0.402 nan 8.240 nan 0.000 0.509 285 I N 0.290 120.953 120.570 0.155 0.000 2.286 285 I HA -0.145 4.027 4.170 0.003 0.000 0.248 285 I C 2.858 179.018 176.117 0.071 0.000 1.115 285 I CA 0.975 62.343 61.300 0.114 0.000 1.392 285 I CB -0.384 37.690 38.000 0.124 0.000 1.065 285 I HN 0.455 nan 8.210 nan 0.000 0.418 286 C N -0.482 118.854 119.300 0.061 0.000 2.513 286 C HA 0.033 4.495 4.460 0.003 0.000 0.292 286 C C 0.679 175.557 174.990 -0.187 0.000 1.359 286 C CA -0.081 58.843 59.018 -0.157 0.000 1.778 286 C CB -0.320 27.254 27.740 -0.276 0.000 2.180 286 C HN 0.355 nan 8.230 nan 0.000 0.509 287 Y N 1.014 121.456 120.300 0.237 0.000 2.805 287 Y HA 0.359 4.911 4.550 0.003 0.000 0.339 287 Y C -1.836 174.177 175.900 0.188 0.000 1.012 287 Y CA -2.324 55.922 58.100 0.244 0.000 1.262 287 Y CB 0.275 38.937 38.460 0.337 0.000 1.100 287 Y HN 0.179 nan 8.280 nan 0.000 0.559 288 P HA -0.227 nan 4.420 nan 0.000 0.218 288 P C 1.295 178.693 177.300 0.164 0.000 1.146 288 P CA 1.548 64.754 63.100 0.177 0.000 0.813 288 P CB 0.410 32.189 31.700 0.132 0.000 0.778 289 E N -1.088 119.236 120.200 0.208 0.000 2.502 289 E HA -0.134 4.217 4.350 0.003 0.000 0.194 289 E C 0.109 176.781 176.600 0.120 0.000 1.062 289 E CA -0.218 56.277 56.400 0.159 0.000 0.867 289 E CB -0.891 28.919 29.700 0.183 0.000 0.888 289 E HN 0.265 nan 8.360 nan 0.000 0.510 290 Y N 1.675 121.942 120.300 -0.054 0.000 2.544 290 Y HA 0.238 4.790 4.550 0.003 0.000 0.330 290 Y C 0.929 176.702 175.900 -0.211 0.000 1.136 290 Y CA 0.147 58.031 58.100 -0.359 0.000 1.417 290 Y CB 0.936 39.125 38.460 -0.451 0.000 1.229 290 Y HN 0.047 nan 8.280 nan 0.000 0.532 291 A N 4.866 127.236 122.820 -0.749 0.000 2.431 291 A HA 0.388 4.709 4.320 0.003 0.000 0.239 291 A C 1.149 178.272 177.584 -0.769 0.000 1.230 291 A CA 0.312 52.003 52.037 -0.578 0.000 0.928 291 A CB -0.594 18.241 19.000 -0.274 0.000 1.006 291 A HN 0.902 nan 8.150 nan 0.000 0.520 292 G N 0.382 108.292 108.800 -1.484 0.000 2.653 292 G HA2 0.403 4.364 3.960 0.003 0.000 0.265 292 G HA3 0.403 4.364 3.960 0.003 0.000 0.265 292 G C 0.504 175.087 174.900 -0.529 0.000 1.237 292 G CA 0.461 45.044 45.100 -0.861 0.000 0.946 292 G HN 0.683 nan 8.290 nan 0.000 0.522 293 S N -0.695 114.925 115.700 -0.134 0.000 2.645 293 S HA 0.159 4.630 4.470 0.003 0.000 0.266 293 S C 0.750 175.413 174.600 0.105 0.000 1.258 293 S CA -0.442 57.745 58.200 -0.022 0.000 0.990 293 S CB 1.092 64.286 63.200 -0.009 0.000 0.967 293 S HN 0.736 nan 8.310 nan 0.000 0.556 294 N N 0.888 119.630 118.700 0.070 0.000 3.111 294 N HA 0.066 4.808 4.740 0.003 0.000 0.302 294 N C -0.116 175.411 175.510 0.028 0.000 1.317 294 N CA -0.262 52.824 53.050 0.060 0.000 1.151 294 N CB -0.827 37.681 38.487 0.034 0.000 1.456 294 N HN 0.756 nan 8.380 nan 0.000 0.547 295 T N -4.117 110.468 114.554 0.053 0.000 2.918 295 T HA 0.207 4.558 4.350 0.003 0.000 0.286 295 T C 0.831 175.579 174.700 0.080 0.000 1.026 295 T CA -0.877 61.259 62.100 0.060 0.000 1.031 295 T CB 1.480 70.387 68.868 0.065 0.000 1.046 295 T HN 0.146 nan 8.240 nan 0.000 0.479 296 Y N 1.971 122.264 120.300 -0.012 0.000 2.070 296 Y HA -0.146 4.405 4.550 0.003 0.000 0.280 296 Y C 2.228 178.191 175.900 0.105 0.000 1.148 296 Y CA 2.252 60.382 58.100 0.049 0.000 1.125 296 Y CB -0.432 38.050 38.460 0.038 0.000 0.975 296 Y HN 0.835 nan 8.280 nan 0.000 0.492 297 E N 0.458 120.677 120.200 0.031 0.000 2.038 297 E HA -0.219 4.132 4.350 0.003 0.000 0.195 297 E C 2.141 178.685 176.600 -0.094 0.000 1.000 297 E CA 2.064 58.402 56.400 -0.102 0.000 0.803 297 E CB -0.293 29.416 29.700 0.015 0.000 0.750 297 E HN 0.632 nan 8.360 nan 0.000 0.448 298 E N 0.102 120.310 120.200 0.014 0.000 2.051 298 E HA -0.181 4.171 4.350 0.003 0.000 0.192 298 E C 2.101 178.779 176.600 0.130 0.000 0.991 298 E CA 1.003 57.456 56.400 0.087 0.000 0.799 298 E CB -0.205 29.574 29.700 0.131 0.000 0.748 298 E HN 0.281 nan 8.360 nan 0.000 0.449 299 A N 1.495 124.375 122.820 0.099 0.000 1.902 299 A HA -0.113 4.209 4.320 0.003 0.000 0.217 299 A C 2.394 180.024 177.584 0.076 0.000 1.181 299 A CA 1.703 53.752 52.037 0.019 0.000 0.623 299 A CB -0.667 18.346 19.000 0.021 0.000 0.818 299 A HN 0.294 nan 8.150 nan 0.000 0.443 300 A N -0.074 122.747 122.820 0.001 0.000 1.877 300 A HA 0.128 4.449 4.320 0.003 0.000 0.216 300 A C 2.515 180.073 177.584 -0.043 0.000 1.186 300 A CA 2.227 54.143 52.037 -0.202 0.000 0.620 300 A CB -1.062 17.521 19.000 -0.695 0.000 0.822 300 A HN 1.092 nan 8.150 nan 0.000 0.443 301 A N -1.805 120.974 122.820 -0.068 0.000 1.933 301 A HA -0.097 4.225 4.320 0.003 0.000 0.218 301 A C 2.122 179.742 177.584 0.059 0.000 1.175 301 A CA 1.636 53.684 52.037 0.019 0.000 0.628 301 A CB -0.776 18.221 19.000 -0.005 0.000 0.814 301 A HN 0.697 nan 8.150 nan 0.000 0.444 302 Y N 0.516 120.788 120.300 -0.047 0.000 2.145 302 Y HA -0.203 4.349 4.550 0.003 0.000 0.286 302 Y C 2.038 177.839 175.900 -0.165 0.000 1.145 302 Y CA 1.905 59.952 58.100 -0.089 0.000 1.148 302 Y CB -0.235 38.149 38.460 -0.126 0.000 0.981 302 Y HN 0.278 nan 8.280 nan 0.000 0.507 303 I N 0.097 120.638 120.570 -0.048 0.000 2.226 303 I HA -0.358 3.813 4.170 0.003 0.000 0.245 303 I C 2.602 178.728 176.117 0.015 0.000 1.100 303 I CA 1.823 63.105 61.300 -0.030 0.000 1.374 303 I CB -0.570 37.444 38.000 0.024 0.000 1.057 303 I HN 0.349 nan 8.210 nan 0.000 0.413 304 Q N 0.525 120.325 119.800 0.001 0.000 2.061 304 Q HA -0.263 4.078 4.340 0.003 0.000 0.204 304 Q C 2.511 178.490 176.000 -0.035 0.000 0.984 304 Q CA 2.462 58.255 55.803 -0.017 0.000 0.846 304 Q CB -0.156 28.648 28.738 0.110 0.000 0.902 304 Q HN 0.570 nan 8.270 nan 0.000 0.421 305 C N 0.951 120.191 119.300 -0.100 0.000 2.425 305 C HA -0.084 4.377 4.460 0.003 0.000 0.277 305 C C 2.674 177.545 174.990 -0.198 0.000 1.280 305 C CA 0.474 59.402 59.018 -0.150 0.000 1.744 305 C CB -0.791 26.830 27.740 -0.198 0.000 1.989 305 C HN 0.597 nan 8.230 nan 0.000 0.491 306 Q N -0.163 119.452 119.800 -0.309 0.000 2.084 306 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 306 Q C 1.958 177.856 176.000 -0.170 0.000 0.978 306 Q CA 1.702 57.313 55.803 -0.320 0.000 0.844 306 Q CB -0.464 27.984 28.738 -0.483 0.000 0.898 306 Q HN 0.716 nan 8.270 nan 0.000 0.426 307 F N 1.183 121.039 119.950 -0.156 0.000 2.149 307 F HA -0.071 4.458 4.527 0.003 0.000 0.294 307 F C 2.308 178.080 175.800 -0.045 0.000 1.095 307 F CA 0.944 58.852 58.000 -0.152 0.000 1.276 307 F CB -0.128 38.625 39.000 -0.412 0.000 1.023 307 F HN 0.107 nan 8.300 nan 0.000 0.480 308 E N -0.090 120.170 120.200 0.100 0.000 2.204 308 E HA -0.205 4.147 4.350 0.003 0.000 0.195 308 E C 1.343 177.982 176.600 0.065 0.000 0.990 308 E CA 1.202 57.657 56.400 0.092 0.000 0.821 308 E CB -0.204 29.505 29.700 0.015 0.000 0.750 308 E HN 0.342 nan 8.360 nan 0.000 0.477 309 D N 0.424 120.829 120.400 0.009 0.000 2.312 309 D HA -0.068 4.573 4.640 0.003 0.000 0.211 309 D C 1.686 177.986 176.300 0.000 0.000 0.964 309 D CA 0.508 54.497 54.000 -0.018 0.000 0.877 309 D CB 0.052 40.814 40.800 -0.065 0.000 0.924 309 D HN 0.197 nan 8.370 nan 0.000 0.515 310 L N 0.193 121.440 121.223 0.041 0.000 2.376 310 L HA -0.056 4.286 4.340 0.003 0.000 0.219 310 L C 0.995 177.871 176.870 0.011 0.000 1.133 310 L CA 0.016 54.875 54.840 0.033 0.000 0.816 310 L CB -0.415 41.695 42.059 0.085 0.000 0.933 310 L HN -0.088 nan 8.230 nan 0.000 0.449 311 N N 1.436 120.155 118.700 0.032 0.000 2.438 311 N HA -0.056 4.686 4.740 0.003 0.000 0.267 311 N C 0.641 176.138 175.510 -0.021 0.000 1.222 311 N CA 0.594 53.637 53.050 -0.011 0.000 0.930 311 N CB 0.747 39.241 38.487 0.012 0.000 1.083 311 N HN 0.100 nan 8.380 nan 0.000 0.476 312 K N 2.584 122.964 120.400 -0.033 0.000 2.459 312 K HA 0.138 4.460 4.320 0.003 0.000 0.193 312 K C 0.074 176.660 176.600 -0.023 0.000 1.030 312 K CA 0.491 56.762 56.287 -0.026 0.000 1.026 312 K CB 0.495 32.980 32.500 -0.026 0.000 0.809 312 K HN 0.299 nan 8.250 nan 0.000 0.504 313 R N 0.736 121.221 120.500 -0.026 0.000 2.738 313 R HA 0.164 4.505 4.340 0.003 0.000 0.280 313 R C 0.075 176.359 176.300 -0.026 0.000 1.456 313 R CA -0.085 56.000 56.100 -0.024 0.000 1.612 313 R CB 0.423 30.709 30.300 -0.024 0.000 1.286 313 R HN 0.043 nan 8.270 nan 0.000 0.660 314 K N 0.051 120.436 120.400 -0.024 0.000 2.211 314 K HA -0.141 4.181 4.320 0.003 0.000 0.204 314 K C 0.581 177.164 176.600 -0.029 0.000 1.047 314 K CA 1.292 57.563 56.287 -0.028 0.000 0.935 314 K CB 0.334 32.819 32.500 -0.024 0.000 0.728 314 K HN 0.147 nan 8.250 nan 0.000 0.452 315 D N -0.539 119.847 120.400 -0.023 0.000 2.289 315 D HA -0.063 4.579 4.640 0.003 0.000 0.207 315 D C 1.762 178.050 176.300 -0.019 0.000 0.966 315 D CA 1.304 55.292 54.000 -0.020 0.000 0.868 315 D CB 0.264 41.055 40.800 -0.015 0.000 0.943 315 D HN 0.342 nan 8.370 nan 0.000 0.514 316 T N -2.930 111.612 114.554 -0.020 0.000 2.985 316 T HA 0.183 4.535 4.350 0.003 0.000 0.254 316 T C 0.719 175.408 174.700 -0.018 0.000 1.021 316 T CA -0.277 61.813 62.100 -0.016 0.000 0.957 316 T CB 0.803 69.663 68.868 -0.015 0.000 1.047 316 T HN -0.178 nan 8.240 nan 0.000 0.511 317 K N 1.417 121.801 120.400 -0.028 0.000 2.463 317 K HA 0.483 4.805 4.320 0.003 0.000 0.255 317 K C -1.179 175.381 176.600 -0.066 0.000 0.942 317 K CA -0.528 55.739 56.287 -0.032 0.000 0.814 317 K CB 1.987 34.468 32.500 -0.031 0.000 1.122 317 K HN 0.244 nan 8.250 nan 0.000 0.425 318 E N 4.385 124.525 120.200 -0.100 0.000 2.204 318 E HA 0.381 4.732 4.350 0.003 0.000 0.276 318 E C -0.941 175.447 176.600 -0.354 0.000 0.974 318 E CA -0.726 55.518 56.400 -0.259 0.000 0.815 318 E CB 0.956 30.425 29.700 -0.385 0.000 1.119 318 E HN 0.539 nan 8.360 nan 0.000 0.393 319 I N 4.104 124.457 120.570 -0.363 0.000 2.378 319 I HA 0.198 4.370 4.170 0.003 0.000 0.291 319 I C -1.097 174.796 176.117 -0.373 0.000 0.992 319 I CA -0.852 60.324 61.300 -0.206 0.000 1.154 319 I CB 1.048 39.062 38.000 0.023 0.000 1.315 319 I HN 0.559 nan 8.210 nan 0.000 0.448 320 Y N 4.121 124.474 120.300 0.087 0.000 2.595 320 Y HA 0.287 4.839 4.550 0.003 0.000 0.336 320 Y C 0.532 176.501 175.900 0.115 0.000 0.996 320 Y CA -0.625 57.530 58.100 0.092 0.000 1.260 320 Y CB 0.702 39.252 38.460 0.150 0.000 1.108 320 Y HN 0.405 nan 8.280 nan 0.000 0.509 321 T N 3.893 118.477 114.554 0.051 0.000 2.845 321 T HA 0.338 4.689 4.350 0.003 0.000 0.288 321 T C -0.480 174.114 174.700 -0.177 0.000 0.980 321 T CA -0.510 61.569 62.100 -0.034 0.000 1.071 321 T CB 0.332 69.114 68.868 -0.145 0.000 0.941 321 T HN 0.510 nan 8.240 nan 0.000 0.487 322 H N 1.350 120.412 119.070 -0.014 0.000 2.806 322 H HA 0.314 4.872 4.556 0.003 0.000 0.367 322 H C -1.135 174.040 175.328 -0.255 0.000 1.136 322 H CA -0.641 55.391 56.048 -0.027 0.000 1.178 322 H CB 1.433 31.181 29.762 -0.023 0.000 1.718 322 H HN 0.460 nan 8.280 nan 0.000 0.540 323 F N 1.935 121.903 119.950 0.031 0.000 2.410 323 F HA 0.299 4.828 4.527 0.002 0.000 0.349 323 F C 0.994 176.760 175.800 -0.056 0.000 1.117 323 F CA -0.237 57.756 58.000 -0.012 0.000 1.104 323 F CB 1.574 40.595 39.000 0.036 0.000 1.122 323 F HN 0.396 nan 8.300 nan 0.000 0.483 324 T N -0.566 113.990 114.554 0.003 0.000 2.883 324 T HA 0.514 4.866 4.350 0.003 0.000 0.296 324 T C -1.328 173.366 174.700 -0.010 0.000 1.117 324 T CA -0.969 61.079 62.100 -0.086 0.000 1.006 324 T CB 1.570 70.228 68.868 -0.350 0.000 1.191 324 T HN 0.716 nan 8.240 nan 0.000 0.508 325 C N 2.143 121.427 119.300 -0.027 0.000 2.437 325 C HA 0.788 5.250 4.460 0.003 0.000 0.307 325 C C 1.785 176.751 174.990 -0.042 0.000 1.093 325 C CA 0.033 59.045 59.018 -0.009 0.000 1.463 325 C CB -1.013 26.727 27.740 -0.000 0.000 1.926 325 C HN 1.149 nan 8.230 nan 0.000 0.420 326 A N 3.526 126.324 122.820 -0.038 0.000 2.024 326 A HA -0.120 4.202 4.320 0.003 0.000 0.220 326 A C 2.080 179.622 177.584 -0.070 0.000 1.164 326 A CA 2.531 54.542 52.037 -0.044 0.000 0.643 326 A CB -0.613 18.380 19.000 -0.012 0.000 0.806 326 A HN 1.159 nan 8.150 nan 0.000 0.451 327 T N -2.728 111.778 114.554 -0.080 0.000 3.088 327 T HA 0.038 4.390 4.350 0.003 0.000 0.259 327 T C 0.476 175.117 174.700 -0.098 0.000 1.122 327 T CA 0.538 62.570 62.100 -0.115 0.000 1.095 327 T CB -0.142 68.631 68.868 -0.158 0.000 0.930 327 T HN 0.323 nan 8.240 nan 0.000 0.508 328 D N 1.690 122.048 120.400 -0.070 0.000 2.411 328 D HA 0.220 4.862 4.640 0.003 0.000 0.225 328 D C 0.906 177.175 176.300 -0.052 0.000 1.156 328 D CA -0.114 53.857 54.000 -0.050 0.000 0.874 328 D CB 1.335 42.117 40.800 -0.029 0.000 1.034 328 D HN 0.031 nan 8.370 nan 0.000 0.502 329 T N 3.172 117.689 114.554 -0.062 0.000 2.720 329 T HA -0.207 4.145 4.350 0.003 0.000 0.268 329 T C 1.718 176.391 174.700 -0.045 0.000 1.037 329 T CA 1.278 63.329 62.100 -0.082 0.000 1.144 329 T CB 0.131 68.942 68.868 -0.094 0.000 0.864 329 T HN 0.421 nan 8.240 nan 0.000 0.444 330 K N 1.172 121.583 120.400 0.019 0.000 2.097 330 K HA -0.065 4.257 4.320 0.003 0.000 0.205 330 K C 2.360 179.087 176.600 0.211 0.000 1.050 330 K CA 1.138 57.505 56.287 0.133 0.000 0.938 330 K CB -0.177 32.415 32.500 0.152 0.000 0.718 330 K HN 0.304 nan 8.250 nan 0.000 0.442 331 N N 0.221 118.979 118.700 0.097 0.000 2.084 331 N HA -0.150 4.591 4.740 0.003 0.000 0.190 331 N C 1.635 177.180 175.510 0.058 0.000 1.030 331 N CA 1.533 54.634 53.050 0.084 0.000 0.849 331 N CB 0.096 38.593 38.487 0.017 0.000 1.012 331 N HN 0.037 nan 8.380 nan 0.000 0.423 332 V N 1.348 121.253 119.914 -0.015 0.000 2.427 332 V HA -0.190 3.932 4.120 0.003 0.000 0.248 332 V C 2.623 178.699 176.094 -0.029 0.000 1.051 332 V CA 1.597 63.864 62.300 -0.056 0.000 1.048 332 V CB -0.705 31.057 31.823 -0.102 0.000 0.666 332 V HN 0.413 nan 8.190 nan 0.000 0.456 333 Q N -0.281 119.477 119.800 -0.071 0.000 2.030 333 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 333 Q C 2.130 178.044 176.000 -0.143 0.000 0.986 333 Q CA 2.292 57.987 55.803 -0.179 0.000 0.843 333 Q CB -0.220 28.339 28.738 -0.298 0.000 0.904 333 Q HN 0.580 nan 8.270 nan 0.000 0.420 334 F N -0.549 119.411 119.950 0.017 0.000 2.146 334 F HA -0.177 4.352 4.527 0.003 0.000 0.298 334 F C 2.263 178.087 175.800 0.040 0.000 1.096 334 F CA 0.876 58.903 58.000 0.045 0.000 1.275 334 F CB -0.369 38.651 39.000 0.034 0.000 1.008 334 F HN -0.035 nan 8.300 nan 0.000 0.480 335 V N -0.668 119.336 119.914 0.150 0.000 2.343 335 V HA -0.308 3.813 4.120 0.003 0.000 0.247 335 V C 2.115 178.195 176.094 -0.024 0.000 1.051 335 V CA 1.716 63.997 62.300 -0.032 0.000 1.036 335 V CB -0.732 30.965 31.823 -0.210 0.000 0.654 335 V HN 0.291 nan 8.190 nan 0.000 0.451 336 F N 1.365 121.291 119.950 -0.040 0.000 2.234 336 F HA -0.135 4.393 4.527 0.002 0.000 0.299 336 F C 2.113 177.997 175.800 0.141 0.000 1.087 336 F CA 1.878 59.902 58.000 0.039 0.000 1.340 336 F CB -0.285 38.698 39.000 -0.028 0.000 1.031 336 F HN 0.305 nan 8.300 nan 0.000 0.500 337 D N -0.058 120.437 120.400 0.159 0.000 2.117 337 D HA -0.186 4.455 4.640 0.003 0.000 0.197 337 D C 2.251 178.593 176.300 0.069 0.000 0.987 337 D CA 1.444 55.575 54.000 0.218 0.000 0.829 337 D CB -0.216 40.683 40.800 0.165 0.000 0.961 337 D HN 0.258 nan 8.370 nan 0.000 0.460 338 A N -0.149 122.704 122.820 0.055 0.000 1.877 338 A HA -0.106 4.215 4.320 0.003 0.000 0.216 338 A C 2.501 180.076 177.584 -0.014 0.000 1.186 338 A CA 1.528 53.603 52.037 0.064 0.000 0.620 338 A CB -0.907 18.190 19.000 0.162 0.000 0.822 338 A HN 0.226 nan 8.150 nan 0.000 0.443 339 V N -0.190 119.647 119.914 -0.128 0.000 2.407 339 V HA -0.231 3.891 4.120 0.003 0.000 0.248 339 V C 2.742 178.713 176.094 -0.206 0.000 1.055 339 V CA 2.465 64.670 62.300 -0.159 0.000 1.049 339 V CB -1.150 30.567 31.823 -0.178 0.000 0.662 339 V HN 0.621 nan 8.190 nan 0.000 0.455 340 T N -0.450 113.941 114.554 -0.271 0.000 2.746 340 T HA -0.188 4.163 4.350 0.003 0.000 0.267 340 T C 1.638 176.274 174.700 -0.106 0.000 1.039 340 T CA 1.658 63.662 62.100 -0.159 0.000 1.142 340 T CB -0.357 68.466 68.868 -0.076 0.000 0.866 340 T HN 0.495 nan 8.240 nan 0.000 0.444 341 D N 0.780 121.125 120.400 -0.091 0.000 2.117 341 D HA -0.050 4.592 4.640 0.003 0.000 0.197 341 D C 2.270 178.513 176.300 -0.095 0.000 0.987 341 D CA 0.615 54.569 54.000 -0.076 0.000 0.829 341 D CB -0.577 40.203 40.800 -0.034 0.000 0.961 341 D HN 0.188 nan 8.370 nan 0.000 0.460 342 V N 1.271 121.110 119.914 -0.126 0.000 2.332 342 V HA -0.231 3.891 4.120 0.003 0.000 0.248 342 V C 2.496 178.456 176.094 -0.224 0.000 1.055 342 V CA 1.168 63.331 62.300 -0.227 0.000 1.038 342 V CB -0.316 31.258 31.823 -0.414 0.000 0.651 342 V HN 0.196 nan 8.190 nan 0.000 0.450 343 I N -0.690 119.774 120.570 -0.177 0.000 2.202 343 I HA -0.229 3.943 4.170 0.003 0.000 0.242 343 I C 2.273 178.316 176.117 -0.123 0.000 1.091 343 I CA 1.673 62.889 61.300 -0.140 0.000 1.368 343 I CB -0.276 37.671 38.000 -0.089 0.000 1.058 343 I HN 0.223 nan 8.210 nan 0.000 0.410 344 I N 0.584 121.086 120.570 -0.113 0.000 2.163 344 I HA -0.292 3.880 4.170 0.003 0.000 0.243 344 I C 2.470 178.533 176.117 -0.090 0.000 1.085 344 I CA 1.261 62.497 61.300 -0.107 0.000 1.347 344 I CB -0.360 37.577 38.000 -0.104 0.000 1.044 344 I HN 0.171 nan 8.210 nan 0.000 0.408 345 K N 0.530 120.879 120.400 -0.084 0.000 2.148 345 K HA -0.081 4.241 4.320 0.003 0.000 0.204 345 K C 1.597 178.162 176.600 -0.059 0.000 1.050 345 K CA 1.204 57.453 56.287 -0.063 0.000 0.942 345 K CB -0.433 32.037 32.500 -0.050 0.000 0.724 345 K HN 0.354 nan 8.250 nan 0.000 0.446 346 N N 0.213 118.866 118.700 -0.079 0.000 2.454 346 N HA 0.000 4.742 4.740 0.003 0.000 0.177 346 N C 0.165 175.639 175.510 -0.061 0.000 1.049 346 N CA 0.309 53.323 53.050 -0.060 0.000 0.887 346 N CB 0.063 38.514 38.487 -0.060 0.000 1.095 346 N HN 0.176 nan 8.380 nan 0.000 0.446 347 N N 0.000 118.651 118.700 -0.081 0.000 1.763 347 N HA 0.000 4.742 4.740 0.003 0.000 0.220 347 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 347 N CB 0.000 38.432 38.487 -0.091 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667