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 2ik8_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDSARA DDARQLFVLA XXXXXXXMTA 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 VIIKNNL 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 0.000 176.358 176.300 0.097 0.000 0.893 32 R CA 0.000 56.135 56.100 0.058 0.000 0.921 32 R CB 0.000 30.330 30.300 0.050 0.000 0.687 33 E N 0.872 121.147 120.200 0.125 0.000 2.351 33 E HA 0.333 4.686 4.350 0.006 0.000 0.266 33 E C -0.371 176.311 176.600 0.137 0.000 1.031 33 E CA 0.200 56.727 56.400 0.211 0.000 0.911 33 E CB 1.054 30.904 29.700 0.251 0.000 0.986 33 E HN 0.136 nan 8.360 nan 0.000 0.446 34 V N 3.268 123.246 119.914 0.107 0.000 2.532 34 V HA 0.473 4.596 4.120 0.006 0.000 0.295 34 V C 0.315 176.462 176.094 0.090 0.000 1.041 34 V CA -0.646 61.700 62.300 0.077 0.000 0.926 34 V CB 1.785 33.641 31.823 0.055 0.000 0.992 34 V HN 0.827 nan 8.190 nan 0.000 0.457 35 K N 4.174 124.636 120.400 0.104 0.000 2.265 35 K HA 0.658 4.981 4.320 0.006 0.000 0.267 35 K C -1.570 175.099 176.600 0.115 0.000 0.994 35 K CA -0.570 55.807 56.287 0.150 0.000 0.860 35 K CB 1.348 33.933 32.500 0.142 0.000 1.099 35 K HN 0.478 nan 8.250 nan 0.000 0.448 36 L N 4.947 126.262 121.223 0.153 0.000 2.381 36 L HA 0.528 4.871 4.340 0.006 0.000 0.268 36 L C -1.918 175.020 176.870 0.112 0.000 0.997 36 L CA -0.791 54.104 54.840 0.092 0.000 0.818 36 L CB 1.695 43.809 42.059 0.092 0.000 1.310 36 L HN 0.592 nan 8.230 nan 0.000 0.416 37 L N 4.964 126.190 121.223 0.005 0.000 2.341 37 L HA 0.556 4.900 4.340 0.006 0.000 0.278 37 L C -0.941 175.863 176.870 -0.110 0.000 1.005 37 L CA -0.170 54.650 54.840 -0.034 0.000 0.818 37 L CB 1.865 43.865 42.059 -0.098 0.000 1.259 37 L HN 0.480 nan 8.230 nan 0.000 0.418 38 L N 5.136 126.292 121.223 -0.112 0.000 2.264 38 L HA 0.534 4.877 4.340 0.006 0.000 0.287 38 L C -0.542 176.159 176.870 -0.282 0.000 1.039 38 L CA -0.046 54.688 54.840 -0.176 0.000 0.829 38 L CB 0.500 42.496 42.059 -0.104 0.000 1.211 38 L HN 0.394 nan 8.230 nan 0.000 0.427 39 L N 2.541 123.555 121.223 -0.349 0.000 2.303 39 L HA 1.014 5.357 4.340 0.006 0.000 0.266 39 L C 0.361 176.897 176.870 -0.557 0.000 1.011 39 L CA -0.770 53.758 54.840 -0.521 0.000 0.818 39 L CB 2.124 43.932 42.059 -0.418 0.000 1.326 39 L HN 0.675 nan 8.230 nan 0.000 0.435 40 G N 0.039 108.602 108.800 -0.394 0.000 2.352 40 G HA2 0.419 4.382 3.960 0.006 0.000 0.305 40 G HA3 0.419 4.382 3.960 0.006 0.000 0.305 40 G C -1.365 173.565 174.900 0.050 0.000 1.537 40 G CA -0.268 44.514 45.100 -0.530 0.000 0.959 40 G HN 0.798 nan 8.290 nan 0.000 0.668 41 A N -0.311 122.555 122.820 0.077 0.000 2.409 41 A HA 0.695 5.019 4.320 0.006 0.000 0.246 41 A C 1.449 179.100 177.584 0.111 0.000 1.099 41 A CA 0.887 53.017 52.037 0.156 0.000 0.789 41 A CB -0.112 18.986 19.000 0.163 0.000 1.053 41 A HN 2.398 nan 8.150 nan 0.000 0.503 42 G N -1.001 107.868 108.800 0.115 0.000 2.391 42 G HA2 0.365 4.329 3.960 0.006 0.000 0.234 42 G HA3 0.365 4.329 3.960 0.006 0.000 0.234 42 G C 0.272 175.218 174.900 0.076 0.000 1.284 42 G CA 0.635 45.793 45.100 0.097 0.000 0.873 42 G HN 1.021 nan 8.290 nan 0.000 0.549 43 E N -0.343 119.900 120.200 0.070 0.000 3.370 43 E HA -0.325 4.028 4.350 0.006 0.000 0.291 43 E C 1.900 178.531 176.600 0.052 0.000 0.916 43 E CA 0.918 57.355 56.400 0.062 0.000 0.981 43 E CB -1.481 28.257 29.700 0.064 0.000 1.498 43 E HN 0.696 nan 8.360 nan 0.000 0.452 44 S N -0.826 114.896 115.700 0.037 0.000 2.453 44 S HA 0.123 4.597 4.470 0.006 0.000 0.231 44 S C 1.584 176.196 174.600 0.021 0.000 1.005 44 S CA 0.878 59.088 58.200 0.016 0.000 0.949 44 S CB 0.720 63.896 63.200 -0.039 0.000 0.774 44 S HN 0.939 nan 8.310 nan 0.000 0.510 45 G N 0.845 109.660 108.800 0.026 0.000 2.148 45 G HA2 -0.140 3.823 3.960 0.006 0.000 0.120 45 G HA3 -0.140 3.823 3.960 0.006 0.000 0.120 45 G C 0.516 175.443 174.900 0.044 0.000 1.034 45 G CA 0.061 45.187 45.100 0.043 0.000 0.710 45 G HN 0.449 nan 8.290 nan 0.000 0.495 46 K N 0.584 120.994 120.400 0.018 0.000 2.026 46 K HA 0.007 4.331 4.320 0.006 0.000 0.208 46 K C 2.546 179.169 176.600 0.038 0.000 1.048 46 K CA 1.674 57.964 56.287 0.006 0.000 0.929 46 K CB -0.220 32.262 32.500 -0.029 0.000 0.713 46 K HN 0.237 nan 8.250 nan 0.000 0.439 47 S N 0.614 116.343 115.700 0.049 0.000 2.399 47 S HA -0.105 4.368 4.470 0.006 0.000 0.231 47 S C 1.936 176.580 174.600 0.072 0.000 1.022 47 S CA 1.544 59.783 58.200 0.066 0.000 0.983 47 S CB -0.318 62.928 63.200 0.075 0.000 0.803 47 S HN 0.345 nan 8.310 nan 0.000 0.480 48 T N 2.603 117.195 114.554 0.063 0.000 2.821 48 T HA 0.066 4.420 4.350 0.006 0.000 0.267 48 T C 1.691 176.424 174.700 0.056 0.000 1.046 48 T CA 0.717 62.849 62.100 0.054 0.000 1.139 48 T CB -0.196 68.697 68.868 0.041 0.000 0.871 48 T HN 0.258 nan 8.240 nan 0.000 0.454 49 I N 1.254 121.871 120.570 0.078 0.000 2.286 49 I HA -0.098 4.076 4.170 0.006 0.000 0.248 49 I C 2.494 178.624 176.117 0.022 0.000 1.115 49 I CA 1.013 62.373 61.300 0.100 0.000 1.392 49 I CB -1.134 36.982 38.000 0.192 0.000 1.065 49 I HN 0.131 nan 8.210 nan 0.000 0.418 50 V N 1.112 121.050 119.914 0.039 0.000 2.407 50 V HA -0.273 3.850 4.120 0.006 0.000 0.248 50 V C 2.481 178.589 176.094 0.025 0.000 1.055 50 V CA 1.655 63.982 62.300 0.045 0.000 1.049 50 V CB -0.706 31.181 31.823 0.107 0.000 0.662 50 V HN 0.409 nan 8.190 nan 0.000 0.455 51 K N -0.525 119.905 120.400 0.051 0.000 2.057 51 K HA -0.159 4.165 4.320 0.006 0.000 0.206 51 K C 2.238 178.825 176.600 -0.022 0.000 1.050 51 K CA 1.099 57.431 56.287 0.076 0.000 0.935 51 K CB -0.196 32.385 32.500 0.134 0.000 0.715 51 K HN 0.405 nan 8.250 nan 0.000 0.439 52 Q N -0.080 119.683 119.800 -0.061 0.000 2.364 52 Q HA -0.057 4.287 4.340 0.006 0.000 0.207 52 Q C 1.950 177.782 176.000 -0.280 0.000 0.970 52 Q CA 0.913 56.645 55.803 -0.118 0.000 0.888 52 Q CB 0.032 28.729 28.738 -0.070 0.000 0.951 52 Q HN 0.383 nan 8.270 nan 0.000 0.469 53 M N 0.164 119.501 119.600 -0.438 0.000 2.123 53 M HA -0.093 4.390 4.480 0.006 0.000 0.263 53 M C 2.092 178.048 176.300 -0.574 0.000 1.069 53 M CA 1.209 56.019 55.300 -0.816 0.000 1.133 53 M CB -0.904 30.725 32.600 -1.619 0.000 1.356 53 M HN 0.076 nan 8.290 nan 0.000 0.415 54 K N 0.770 120.990 120.400 -0.299 0.000 2.103 54 K HA -0.135 4.188 4.320 0.006 0.000 0.207 54 K C 1.791 178.251 176.600 -0.233 0.000 1.048 54 K CA 1.256 57.458 56.287 -0.142 0.000 0.930 54 K CB -0.053 32.346 32.500 -0.169 0.000 0.716 54 K HN 0.225 nan 8.250 nan 0.000 0.444 55 I N 0.462 120.893 120.570 -0.231 0.000 2.235 55 I HA -0.227 3.946 4.170 0.006 0.000 0.241 55 I C 2.195 178.227 176.117 -0.142 0.000 1.085 55 I CA 0.895 62.093 61.300 -0.170 0.000 1.378 55 I CB -0.131 37.819 38.000 -0.082 0.000 1.076 55 I HN 0.109 nan 8.210 nan 0.000 0.415 56 I N 0.408 120.875 120.570 -0.172 0.000 2.072 56 I HA -0.303 3.870 4.170 0.006 0.000 0.235 56 I C 2.914 178.939 176.117 -0.153 0.000 1.058 56 I CA 2.196 63.401 61.300 -0.158 0.000 1.320 56 I CB -0.893 36.984 38.000 -0.205 0.000 1.047 56 I HN 0.432 nan 8.210 nan 0.000 0.397 57 H N 0.005 118.946 119.070 -0.215 0.000 2.539 57 H HA 0.527 5.086 4.556 0.006 0.000 0.269 57 H C 1.237 176.531 175.328 -0.057 0.000 0.980 57 H CA 0.784 56.740 56.048 -0.153 0.000 1.152 57 H CB -0.752 28.871 29.762 -0.232 0.000 1.407 57 H HN 0.519 nan 8.280 nan 0.000 0.564 58 E N -0.287 119.877 120.200 -0.060 0.000 3.158 58 E HA 0.832 5.185 4.350 0.006 0.000 0.260 58 E C 0.462 177.027 176.600 -0.059 0.000 0.630 58 E CA -0.129 56.255 56.400 -0.028 0.000 1.795 58 E CB -0.099 29.591 29.700 -0.017 0.000 1.938 58 E HN 1.143 nan 8.360 nan 0.000 0.442 59 A N -0.112 122.668 122.820 -0.067 0.000 3.258 59 A HA 0.665 4.989 4.320 0.006 0.000 0.318 59 A C 0.933 178.474 177.584 -0.071 0.000 0.990 59 A CA 0.658 52.660 52.037 -0.058 0.000 0.885 59 A CB -0.660 18.319 19.000 -0.035 0.000 1.090 59 A HN 2.223 nan 8.150 nan 0.000 0.479 60 G N 0.016 108.756 108.800 -0.099 0.000 2.752 60 G HA2 -0.173 3.790 3.960 0.006 0.000 0.234 60 G HA3 -0.173 3.790 3.960 0.006 0.000 0.234 60 G C -0.463 174.340 174.900 -0.162 0.000 1.367 60 G CA -0.265 44.784 45.100 -0.084 0.000 0.879 60 G HN 0.743 nan 8.290 nan 0.000 0.563 61 Y N 1.052 121.334 120.300 -0.029 0.000 2.320 61 Y HA 0.586 5.140 4.550 0.006 0.000 0.324 61 Y C 1.410 177.302 175.900 -0.013 0.000 1.190 61 Y CA 0.694 58.782 58.100 -0.022 0.000 1.215 61 Y CB 1.214 39.644 38.460 -0.050 0.000 1.221 61 Y HN 1.107 nan 8.280 nan 0.000 0.486 62 S N 0.993 116.790 115.700 0.161 0.000 2.626 62 S HA 0.054 4.527 4.470 0.006 0.000 0.257 62 S C 1.329 175.983 174.600 0.090 0.000 1.288 62 S CA 0.056 58.312 58.200 0.094 0.000 0.980 62 S CB 0.164 63.408 63.200 0.074 0.000 0.975 62 S HN 0.845 nan 8.310 nan 0.000 0.577 63 E N -0.630 119.597 120.200 0.046 0.000 2.112 63 E HA -0.078 4.275 4.350 0.006 0.000 0.190 63 E C 1.691 178.302 176.600 0.019 0.000 0.979 63 E CA 1.014 57.425 56.400 0.019 0.000 0.814 63 E CB -0.034 29.667 29.700 0.002 0.000 0.762 63 E HN 0.742 nan 8.360 nan 0.000 0.460 64 E N 0.469 120.689 120.200 0.032 0.000 2.051 64 E HA -0.236 4.117 4.350 0.006 0.000 0.192 64 E C 2.112 178.747 176.600 0.059 0.000 0.991 64 E CA 2.186 58.605 56.400 0.032 0.000 0.799 64 E CB -0.206 29.513 29.700 0.032 0.000 0.748 64 E HN 0.404 nan 8.360 nan 0.000 0.449 65 E N -0.311 119.955 120.200 0.110 0.000 2.118 65 E HA -0.216 4.137 4.350 0.006 0.000 0.195 65 E C 2.202 178.918 176.600 0.192 0.000 0.992 65 E CA 1.506 58.026 56.400 0.199 0.000 0.804 65 E CB -1.268 28.637 29.700 0.343 0.000 0.741 65 E HN 0.466 nan 8.360 nan 0.000 0.458 66 C N 0.047 119.396 119.300 0.082 0.000 2.446 66 C HA 0.158 4.622 4.460 0.006 0.000 0.277 66 C C 3.317 178.297 174.990 -0.017 0.000 1.275 66 C CA 1.785 60.788 59.018 -0.025 0.000 1.727 66 C CB -0.540 27.144 27.740 -0.092 0.000 2.010 66 C HN 0.785 nan 8.230 nan 0.000 0.486 67 K N 0.340 120.718 120.400 -0.037 0.000 2.281 67 K HA -0.200 4.124 4.320 0.006 0.000 0.203 67 K C 1.615 178.193 176.600 -0.038 0.000 1.046 67 K CA 1.662 57.909 56.287 -0.067 0.000 0.938 67 K CB -0.855 31.616 32.500 -0.050 0.000 0.737 67 K HN 0.764 nan 8.250 nan 0.000 0.458 68 Q N -1.570 118.229 119.800 -0.001 0.000 2.291 68 Q HA -0.040 4.303 4.340 0.006 0.000 0.205 68 Q C 1.231 177.141 176.000 -0.149 0.000 0.970 68 Q CA 1.163 56.929 55.803 -0.061 0.000 0.876 68 Q CB -0.059 28.639 28.738 -0.068 0.000 0.935 68 Q HN 0.829 nan 8.270 nan 0.000 0.455 69 Y N 0.568 120.794 120.300 -0.123 0.000 2.490 69 Y HA 0.027 4.580 4.550 0.006 0.000 0.281 69 Y C 1.885 177.683 175.900 -0.168 0.000 1.174 69 Y CA 0.189 58.207 58.100 -0.137 0.000 1.295 69 Y CB 0.167 38.525 38.460 -0.170 0.000 1.062 69 Y HN -0.026 nan 8.280 nan 0.000 0.522 70 K N 0.514 120.859 120.400 -0.091 0.000 1.988 70 K HA -0.318 4.006 4.320 0.006 0.000 0.221 70 K C 2.370 178.792 176.600 -0.296 0.000 1.053 70 K CA 1.697 57.830 56.287 -0.256 0.000 0.959 70 K CB -0.466 31.929 32.500 -0.175 0.000 0.728 70 K HN 0.331 nan 8.250 nan 0.000 0.447 71 A N 0.763 123.527 122.820 -0.093 0.000 1.927 71 A HA -0.202 4.122 4.320 0.006 0.000 0.220 71 A C 2.356 179.926 177.584 -0.023 0.000 1.185 71 A CA 2.211 54.255 52.037 0.012 0.000 0.639 71 A CB -0.860 18.143 19.000 0.004 0.000 0.820 71 A HN 0.189 nan 8.150 nan 0.000 0.451 72 V N -0.745 119.128 119.914 -0.069 0.000 2.307 72 V HA -0.220 3.903 4.120 0.006 0.000 0.245 72 V C 2.558 178.590 176.094 -0.105 0.000 1.045 72 V CA 1.856 64.128 62.300 -0.046 0.000 1.024 72 V CB -0.854 30.968 31.823 -0.001 0.000 0.651 72 V HN 0.377 nan 8.190 nan 0.000 0.449 73 V N -0.816 118.986 119.914 -0.187 0.000 2.282 73 V HA -0.306 3.818 4.120 0.006 0.000 0.249 73 V C 2.303 178.175 176.094 -0.369 0.000 1.057 73 V CA 2.273 64.303 62.300 -0.450 0.000 1.032 73 V CB -0.784 30.817 31.823 -0.370 0.000 0.645 73 V HN 0.499 nan 8.190 nan 0.000 0.447 74 Y N 0.285 120.484 120.300 -0.168 0.000 2.097 74 Y HA -0.215 4.339 4.550 0.007 0.000 0.282 74 Y C 2.992 178.813 175.900 -0.131 0.000 1.152 74 Y CA 1.494 59.508 58.100 -0.143 0.000 1.136 74 Y CB -1.347 37.071 38.460 -0.070 0.000 0.975 74 Y HN 0.266 nan 8.280 nan 0.000 0.498 75 S N -0.029 115.713 115.700 0.071 0.000 2.368 75 S HA -0.221 4.253 4.470 0.006 0.000 0.225 75 S C 1.843 176.438 174.600 -0.010 0.000 1.030 75 S CA 1.684 59.900 58.200 0.026 0.000 0.999 75 S CB -0.611 62.604 63.200 0.025 0.000 0.844 75 S HN 0.621 nan 8.310 nan 0.000 0.459 76 N N -0.230 118.433 118.700 -0.062 0.000 2.094 76 N HA -0.106 4.638 4.740 0.006 0.000 0.191 76 N C 1.660 177.141 175.510 -0.049 0.000 1.023 76 N CA 1.850 54.867 53.050 -0.054 0.000 0.857 76 N CB -0.257 38.159 38.487 -0.117 0.000 1.013 76 N HN 0.422 nan 8.380 nan 0.000 0.426 77 T N 1.158 115.633 114.554 -0.132 0.000 2.701 77 T HA -0.013 4.341 4.350 0.006 0.000 0.263 77 T C 1.996 176.665 174.700 -0.053 0.000 1.040 77 T CA 0.717 62.761 62.100 -0.093 0.000 1.147 77 T CB -0.215 68.581 68.868 -0.121 0.000 0.865 77 T HN 0.161 nan 8.240 nan 0.000 0.426 78 I N 1.634 122.183 120.570 -0.034 0.000 2.208 78 I HA -0.243 3.931 4.170 0.006 0.000 0.245 78 I C 3.387 179.512 176.117 0.013 0.000 1.097 78 I CA 1.774 63.063 61.300 -0.020 0.000 1.363 78 I CB -0.758 37.236 38.000 -0.010 0.000 1.051 78 I HN 0.319 nan 8.210 nan 0.000 0.413 79 Q N 0.211 120.029 119.800 0.030 0.000 2.079 79 Q HA -0.182 4.162 4.340 0.006 0.000 0.200 79 Q C 2.302 178.351 176.000 0.082 0.000 0.974 79 Q CA 2.025 57.865 55.803 0.063 0.000 0.840 79 Q CB -1.163 27.614 28.738 0.065 0.000 0.898 79 Q HN 0.515 nan 8.270 nan 0.000 0.430 80 S N 0.359 116.101 115.700 0.070 0.000 2.365 80 S HA -0.136 4.338 4.470 0.006 0.000 0.225 80 S C 1.999 176.658 174.600 0.098 0.000 1.039 80 S CA 1.443 59.699 58.200 0.092 0.000 1.033 80 S CB -0.324 62.907 63.200 0.051 0.000 0.887 80 S HN 0.631 nan 8.310 nan 0.000 0.447 81 I N 1.567 122.157 120.570 0.034 0.000 2.286 81 I HA -0.024 4.150 4.170 0.006 0.000 0.245 81 I C 1.843 178.003 176.117 0.071 0.000 1.104 81 I CA 0.809 62.134 61.300 0.043 0.000 1.397 81 I CB -0.454 37.531 38.000 -0.025 0.000 1.072 81 I HN 0.233 nan 8.210 nan 0.000 0.417 82 I N 0.644 121.251 120.570 0.061 0.000 2.151 82 I HA -0.394 3.779 4.170 0.006 0.000 0.243 82 I C 2.625 178.839 176.117 0.162 0.000 1.080 82 I CA 1.666 63.037 61.300 0.118 0.000 1.339 82 I CB -0.673 37.424 38.000 0.163 0.000 1.039 82 I HN 0.312 nan 8.210 nan 0.000 0.409 83 A N 0.854 123.768 122.820 0.157 0.000 1.903 83 A HA -0.251 4.073 4.320 0.006 0.000 0.219 83 A C 2.282 179.923 177.584 0.095 0.000 1.191 83 A CA 2.022 54.164 52.037 0.175 0.000 0.638 83 A CB -0.989 18.167 19.000 0.259 0.000 0.823 83 A HN 0.455 nan 8.150 nan 0.000 0.451 84 I N -0.635 120.038 120.570 0.173 0.000 2.202 84 I HA -0.242 3.931 4.170 0.006 0.000 0.242 84 I C 2.353 178.462 176.117 -0.013 0.000 1.091 84 I CA 1.411 62.783 61.300 0.121 0.000 1.368 84 I CB -0.366 37.834 38.000 0.333 0.000 1.058 84 I HN 0.306 nan 8.210 nan 0.000 0.410 85 I N 0.488 121.105 120.570 0.078 0.000 2.226 85 I HA -0.272 3.901 4.170 0.006 0.000 0.245 85 I C 2.682 178.867 176.117 0.112 0.000 1.100 85 I CA 1.376 62.738 61.300 0.104 0.000 1.374 85 I CB -0.398 37.664 38.000 0.104 0.000 1.057 85 I HN 0.167 nan 8.210 nan 0.000 0.413 86 R N 0.725 121.306 120.500 0.135 0.000 2.120 86 R HA -0.096 4.248 4.340 0.006 0.000 0.234 86 R C 2.375 178.624 176.300 -0.086 0.000 1.123 86 R CA 1.299 57.442 56.100 0.072 0.000 0.975 86 R CB -0.401 29.942 30.300 0.072 0.000 0.866 86 R HN 0.355 nan 8.270 nan 0.000 0.446 87 A N 0.918 123.581 122.820 -0.261 0.000 2.015 87 A HA -0.104 4.219 4.320 0.006 0.000 0.219 87 A C 2.083 179.520 177.584 -0.245 0.000 1.163 87 A CA 1.036 52.808 52.037 -0.441 0.000 0.646 87 A CB -0.310 17.911 19.000 -1.298 0.000 0.806 87 A HN 0.180 nan 8.150 nan 0.000 0.448 88 M N -0.832 118.663 119.600 -0.176 0.000 2.175 88 M HA -0.060 4.423 4.480 0.006 0.000 0.264 88 M C 2.288 178.511 176.300 -0.128 0.000 1.063 88 M CA 1.380 56.589 55.300 -0.151 0.000 1.119 88 M CB -0.504 31.971 32.600 -0.208 0.000 1.377 88 M HN 0.493 nan 8.290 nan 0.000 0.415 89 G N -0.065 108.681 108.800 -0.090 0.000 2.403 89 G HA2 -0.140 3.823 3.960 0.006 0.000 0.216 89 G HA3 -0.140 3.823 3.960 0.006 0.000 0.216 89 G C 1.744 176.613 174.900 -0.053 0.000 1.154 89 G CA 0.288 45.352 45.100 -0.061 0.000 0.784 89 G HN 0.312 nan 8.290 nan 0.000 0.538 90 R N -0.363 120.103 120.500 -0.058 0.000 2.062 90 R HA 0.125 4.468 4.340 0.006 0.000 0.231 90 R C 2.507 178.788 176.300 -0.033 0.000 1.136 90 R CA 0.912 56.987 56.100 -0.041 0.000 0.948 90 R CB -0.418 29.857 30.300 -0.042 0.000 0.845 90 R HN 0.332 nan 8.270 nan 0.000 0.430 91 L N 0.988 122.185 121.223 -0.043 0.000 2.478 91 L HA -0.009 4.335 4.340 0.006 0.000 0.223 91 L C 0.079 176.932 176.870 -0.029 0.000 1.140 91 L CA 0.452 55.280 54.840 -0.021 0.000 0.842 91 L CB -0.009 42.046 42.059 -0.006 0.000 0.953 91 L HN 0.162 nan 8.230 nan 0.000 0.452 92 K N 0.793 121.164 120.400 -0.049 0.000 3.353 92 K HA -0.137 4.187 4.320 0.006 0.000 0.272 92 K C -0.629 175.933 176.600 -0.063 0.000 1.071 92 K CA 0.695 56.951 56.287 -0.053 0.000 0.789 92 K CB -2.201 30.280 32.500 -0.031 0.000 1.325 92 K HN 0.303 nan 8.250 nan 0.000 0.464 93 I N 1.467 121.979 120.570 -0.097 0.000 2.378 93 I HA 0.161 4.334 4.170 0.006 0.000 0.291 93 I C 0.469 176.473 176.117 -0.187 0.000 0.992 93 I CA -0.817 60.420 61.300 -0.104 0.000 1.154 93 I CB 1.396 39.347 38.000 -0.082 0.000 1.315 93 I HN 0.008 nan 8.210 nan 0.000 0.448 94 D N 5.397 125.715 120.400 -0.138 0.000 2.339 94 D HA 0.250 4.894 4.640 0.006 0.000 0.245 94 D C -0.295 175.907 176.300 -0.163 0.000 1.115 94 D CA 0.048 53.952 54.000 -0.159 0.000 0.917 94 D CB 0.629 41.405 40.800 -0.039 0.000 1.192 94 D HN 0.043 nan 8.370 nan 0.000 0.428 95 F N 0.334 120.293 119.950 0.016 0.000 2.506 95 F HA 0.224 4.751 4.527 0.000 0.000 0.351 95 F C 1.973 177.776 175.800 0.005 0.000 1.136 95 F CA -0.151 57.855 58.000 0.011 0.000 1.298 95 F CB 0.361 39.367 39.000 0.009 0.000 1.145 95 F HN 0.408 nan 8.300 nan 0.000 0.593 96 G N 0.389 109.307 108.800 0.196 0.000 2.422 96 G HA2 -0.160 3.803 3.960 0.006 0.000 0.218 96 G HA3 -0.160 3.803 3.960 0.006 0.000 0.218 96 G C 0.011 174.968 174.900 0.094 0.000 1.146 96 G CA 0.689 45.851 45.100 0.103 0.000 0.769 96 G HN 0.563 nan 8.290 nan 0.000 0.547 97 D N -0.779 119.685 120.400 0.106 0.000 2.481 97 D HA 0.275 4.918 4.640 0.006 0.000 0.246 97 D C 1.471 177.793 176.300 0.036 0.000 1.109 97 D CA -0.021 54.005 54.000 0.044 0.000 0.845 97 D CB 1.740 42.538 40.800 -0.003 0.000 1.160 97 D HN 0.071 nan 8.370 nan 0.000 0.534 98 S N 2.568 118.298 115.700 0.049 0.000 2.474 98 S HA -0.119 4.355 4.470 0.006 0.000 0.235 98 S C 1.791 176.366 174.600 -0.042 0.000 0.997 98 S CA 0.951 59.190 58.200 0.065 0.000 0.949 98 S CB -0.030 63.213 63.200 0.072 0.000 0.766 98 S HN 0.429 nan 8.310 nan 0.000 0.517 99 A N 1.883 124.654 122.820 -0.081 0.000 2.172 99 A HA 0.074 4.398 4.320 0.006 0.000 0.216 99 A C 2.224 179.668 177.584 -0.233 0.000 1.154 99 A CA 0.508 52.474 52.037 -0.118 0.000 0.701 99 A CB -0.425 18.526 19.000 -0.082 0.000 0.789 99 A HN 0.433 nan 8.150 nan 0.000 0.465 100 R N -0.229 120.023 120.500 -0.413 0.000 2.115 100 R HA -0.045 4.298 4.340 0.006 0.000 0.230 100 R C 2.365 178.119 176.300 -0.909 0.000 1.111 100 R CA 1.190 56.861 56.100 -0.714 0.000 0.976 100 R CB -1.150 28.546 30.300 -1.007 0.000 0.870 100 R HN 0.518 nan 8.270 nan 0.000 0.445 101 A N 1.738 124.046 122.820 -0.853 0.000 1.940 101 A HA -0.263 4.060 4.320 0.006 0.000 0.221 101 A C 1.987 179.501 177.584 -0.117 0.000 1.190 101 A CA 2.121 54.028 52.037 -0.217 0.000 0.647 101 A CB -0.564 18.494 19.000 0.096 0.000 0.821 101 A HN 0.225 nan 8.150 nan 0.000 0.457 102 D N -0.673 119.646 120.400 -0.135 0.000 2.178 102 D HA -0.118 4.526 4.640 0.006 0.000 0.202 102 D C 1.266 177.508 176.300 -0.098 0.000 0.974 102 D CA 1.186 55.139 54.000 -0.079 0.000 0.841 102 D CB -0.192 40.567 40.800 -0.069 0.000 0.953 102 D HN 0.398 nan 8.370 nan 0.000 0.478 103 D N 0.134 120.437 120.400 -0.161 0.000 2.103 103 D HA -0.061 4.582 4.640 0.006 0.000 0.199 103 D C 2.013 178.210 176.300 -0.172 0.000 0.978 103 D CA 1.066 54.975 54.000 -0.153 0.000 0.829 103 D CB -0.279 40.419 40.800 -0.171 0.000 0.981 103 D HN 0.146 nan 8.370 nan 0.000 0.464 104 A N 1.572 124.268 122.820 -0.208 0.000 1.903 104 A HA -0.273 4.050 4.320 0.006 0.000 0.219 104 A C 2.182 179.604 177.584 -0.271 0.000 1.191 104 A CA 2.040 53.921 52.037 -0.259 0.000 0.638 104 A CB -0.678 18.306 19.000 -0.027 0.000 0.823 104 A HN 0.165 nan 8.150 nan 0.000 0.451 105 R N -0.582 119.913 120.500 -0.009 0.000 2.094 105 R HA -0.237 4.107 4.340 0.006 0.000 0.239 105 R C 2.401 178.743 176.300 0.071 0.000 1.137 105 R CA 2.179 58.362 56.100 0.138 0.000 0.943 105 R CB -0.473 29.887 30.300 0.098 0.000 0.850 105 R HN 0.725 nan 8.270 nan 0.000 0.433 106 Q N 0.231 120.022 119.800 -0.016 0.000 2.061 106 Q HA -0.199 4.144 4.340 0.006 0.000 0.204 106 Q C 2.263 178.233 176.000 -0.049 0.000 0.984 106 Q CA 1.621 57.409 55.803 -0.024 0.000 0.846 106 Q CB -0.223 28.488 28.738 -0.046 0.000 0.902 106 Q HN 0.288 nan 8.270 nan 0.000 0.421 107 L N 0.364 121.504 121.223 -0.139 0.000 1.963 107 L HA -0.254 4.089 4.340 0.006 0.000 0.220 107 L C 1.978 178.793 176.870 -0.092 0.000 1.076 107 L CA 1.998 56.729 54.840 -0.182 0.000 0.772 107 L CB -0.904 40.951 42.059 -0.339 0.000 0.892 107 L HN 0.117 nan 8.230 nan 0.000 0.435 108 F N -0.701 119.258 119.950 0.014 0.000 2.087 108 F HA -0.244 4.286 4.527 0.005 0.000 0.299 108 F C 2.471 178.275 175.800 0.007 0.000 1.100 108 F CA 1.758 59.767 58.000 0.015 0.000 1.226 108 F CB -1.502 37.510 39.000 0.021 0.000 0.983 108 F HN -0.015 nan 8.300 nan 0.000 0.479 109 V N -0.061 119.967 119.914 0.191 0.000 2.358 109 V HA -0.247 3.877 4.120 0.006 0.000 0.246 109 V C 2.436 178.564 176.094 0.057 0.000 1.047 109 V CA 1.412 63.774 62.300 0.103 0.000 1.035 109 V CB -0.725 31.142 31.823 0.074 0.000 0.658 109 V HN 0.299 nan 8.190 nan 0.000 0.452 110 L N -0.245 120.997 121.223 0.031 0.000 2.046 110 L HA -0.014 4.330 4.340 0.006 0.000 0.208 110 L C 1.628 178.502 176.870 0.007 0.000 1.077 110 L CA 1.076 55.917 54.840 0.002 0.000 0.747 110 L CB -0.512 41.531 42.059 -0.026 0.000 0.896 110 L HN 0.388 nan 8.230 nan 0.000 0.432 120 T N 0.634 115.048 114.554 -0.233 0.000 2.816 120 T HA 0.869 5.223 4.350 0.006 0.000 0.299 120 T C 0.553 175.181 174.700 -0.121 0.000 1.230 120 T CA -0.330 61.686 62.100 -0.141 0.000 1.007 120 T CB 1.219 70.027 68.868 -0.100 0.000 1.289 120 T HN 1.099 nan 8.240 nan 0.000 0.508 121 A N 0.345 123.115 122.820 -0.083 0.000 1.883 121 A HA -0.069 4.255 4.320 0.006 0.000 0.217 121 A C 2.148 179.691 177.584 -0.068 0.000 1.186 121 A CA 2.249 54.245 52.037 -0.068 0.000 0.624 121 A CB -1.298 17.674 19.000 -0.047 0.000 0.822 121 A HN 1.019 nan 8.150 nan 0.000 0.444 122 E N -0.801 119.361 120.200 -0.063 0.000 2.049 122 E HA -0.241 4.112 4.350 0.006 0.000 0.198 122 E C 1.930 178.489 176.600 -0.069 0.000 1.007 122 E CA 1.585 57.950 56.400 -0.058 0.000 0.809 122 E CB -0.227 29.442 29.700 -0.051 0.000 0.749 122 E HN 0.460 nan 8.360 nan 0.000 0.450 123 L N 0.686 121.859 121.223 -0.083 0.000 2.046 123 L HA -0.095 4.249 4.340 0.006 0.000 0.208 123 L C 2.205 179.017 176.870 -0.096 0.000 1.077 123 L CA 2.213 56.997 54.840 -0.093 0.000 0.747 123 L CB -0.855 41.138 42.059 -0.111 0.000 0.896 123 L HN 0.175 nan 8.230 nan 0.000 0.432 124 A N -0.305 122.452 122.820 -0.105 0.000 1.873 124 A HA -0.146 4.177 4.320 0.006 0.000 0.218 124 A C 2.386 179.930 177.584 -0.067 0.000 1.193 124 A CA 1.934 53.913 52.037 -0.096 0.000 0.629 124 A CB -1.748 17.193 19.000 -0.099 0.000 0.826 124 A HN 0.537 nan 8.150 nan 0.000 0.447 125 G N -0.618 108.146 108.800 -0.060 0.000 2.476 125 G HA2 -0.200 3.763 3.960 0.006 0.000 0.218 125 G HA3 -0.200 3.763 3.960 0.006 0.000 0.218 125 G C 1.559 176.431 174.900 -0.047 0.000 1.164 125 G CA 1.415 46.487 45.100 -0.047 0.000 0.768 125 G HN 0.350 nan 8.290 nan 0.000 0.560 126 V N 1.078 120.956 119.914 -0.060 0.000 2.252 126 V HA -0.228 3.896 4.120 0.006 0.000 0.249 126 V C 2.832 178.890 176.094 -0.059 0.000 1.056 126 V CA 2.012 64.270 62.300 -0.071 0.000 1.022 126 V CB -0.399 31.373 31.823 -0.084 0.000 0.641 126 V HN 0.431 nan 8.190 nan 0.000 0.445 127 I N -0.545 119.991 120.570 -0.056 0.000 2.226 127 I HA -0.269 3.904 4.170 0.006 0.000 0.245 127 I C 2.535 178.663 176.117 0.019 0.000 1.100 127 I CA 1.886 63.163 61.300 -0.039 0.000 1.374 127 I CB -0.363 37.594 38.000 -0.072 0.000 1.057 127 I HN 0.281 nan 8.210 nan 0.000 0.413 128 K N 1.125 121.533 120.400 0.013 0.000 2.002 128 K HA -0.172 4.152 4.320 0.006 0.000 0.209 128 K C 2.329 178.980 176.600 0.084 0.000 1.048 128 K CA 1.427 57.754 56.287 0.066 0.000 0.930 128 K CB -0.059 32.456 32.500 0.025 0.000 0.714 128 K HN 0.107 nan 8.250 nan 0.000 0.438 129 R N 0.363 120.877 120.500 0.022 0.000 2.091 129 R HA -0.123 4.221 4.340 0.006 0.000 0.238 129 R C 2.442 178.747 176.300 0.008 0.000 1.136 129 R CA 1.704 57.802 56.100 -0.003 0.000 0.959 129 R CB -0.510 29.764 30.300 -0.042 0.000 0.856 129 R HN 0.237 nan 8.270 nan 0.000 0.437 130 L N -0.533 120.702 121.223 0.020 0.000 2.012 130 L HA -0.246 4.097 4.340 0.006 0.000 0.210 130 L C 2.496 179.468 176.870 0.170 0.000 1.073 130 L CA 1.523 56.400 54.840 0.062 0.000 0.748 130 L CB -0.587 41.502 42.059 0.051 0.000 0.891 130 L HN 0.462 nan 8.230 nan 0.000 0.431 131 W N 1.036 122.315 121.300 -0.036 0.000 2.338 131 W HA -0.268 4.394 4.660 0.004 0.000 0.304 131 W C 2.496 178.992 176.519 -0.037 0.000 1.212 131 W CA 1.554 58.871 57.345 -0.047 0.000 1.264 131 W CB 0.075 29.489 29.460 -0.077 0.000 1.142 131 W HN -0.069 nan 8.180 nan 0.000 0.512 132 K N 0.074 120.453 120.400 -0.035 0.000 2.283 132 K HA -0.140 4.184 4.320 0.006 0.000 0.202 132 K C 0.079 176.606 176.600 -0.123 0.000 1.048 132 K CA 1.080 57.276 56.287 -0.152 0.000 0.948 132 K CB -1.048 31.415 32.500 -0.062 0.000 0.742 132 K HN 0.312 nan 8.250 nan 0.000 0.458 133 D N 0.034 120.406 120.400 -0.046 0.000 2.455 133 D HA -0.019 4.624 4.640 0.006 0.000 0.241 133 D C 1.249 177.545 176.300 -0.007 0.000 1.138 133 D CA 0.637 54.639 54.000 0.002 0.000 0.877 133 D CB 1.078 41.927 40.800 0.080 0.000 1.187 133 D HN 0.155 nan 8.370 nan 0.000 0.451 134 S N 1.950 117.654 115.700 0.007 0.000 2.406 134 S HA -0.056 4.417 4.470 0.006 0.000 0.228 134 S C 2.061 176.679 174.600 0.030 0.000 1.020 134 S CA 0.709 58.908 58.200 -0.002 0.000 0.965 134 S CB -0.352 62.848 63.200 0.001 0.000 0.798 134 S HN 0.569 nan 8.310 nan 0.000 0.488 135 G N 1.492 110.336 108.800 0.073 0.000 2.402 135 G HA2 -0.085 3.879 3.960 0.006 0.000 0.216 135 G HA3 -0.085 3.879 3.960 0.006 0.000 0.216 135 G C 1.432 176.379 174.900 0.077 0.000 1.162 135 G CA 0.920 46.059 45.100 0.064 0.000 0.777 135 G HN 0.474 nan 8.290 nan 0.000 0.539 136 V N 0.534 120.531 119.914 0.139 0.000 2.392 136 V HA -0.193 3.930 4.120 0.006 0.000 0.249 136 V C 2.930 179.110 176.094 0.144 0.000 1.059 136 V CA 1.804 64.203 62.300 0.165 0.000 1.051 136 V CB -0.341 31.603 31.823 0.202 0.000 0.658 136 V HN 0.304 nan 8.190 nan 0.000 0.455 137 Q N -0.463 119.362 119.800 0.041 0.000 2.187 137 Q HA 0.016 4.360 4.340 0.006 0.000 0.199 137 Q C 2.438 178.517 176.000 0.132 0.000 0.957 137 Q CA 1.505 57.324 55.803 0.028 0.000 0.857 137 Q CB -0.439 28.225 28.738 -0.123 0.000 0.929 137 Q HN 0.653 nan 8.270 nan 0.000 0.453 138 A N 0.192 123.063 122.820 0.085 0.000 1.933 138 A HA -0.183 4.140 4.320 0.006 0.000 0.218 138 A C 2.454 180.103 177.584 0.107 0.000 1.175 138 A CA 1.445 53.526 52.037 0.073 0.000 0.628 138 A CB -1.036 17.988 19.000 0.041 0.000 0.814 138 A HN 0.479 nan 8.150 nan 0.000 0.444 139 C N -1.603 117.785 119.300 0.146 0.000 2.446 139 C HA -0.034 4.429 4.460 0.006 0.000 0.277 139 C C 2.429 177.633 174.990 0.356 0.000 1.275 139 C CA 1.020 60.163 59.018 0.209 0.000 1.727 139 C CB -1.505 26.325 27.740 0.151 0.000 2.010 139 C HN 0.680 nan 8.230 nan 0.000 0.486 140 F N 2.603 122.692 119.950 0.233 0.000 2.161 140 F HA -0.079 4.451 4.527 0.005 0.000 0.300 140 F C 1.925 177.818 175.800 0.155 0.000 1.089 140 F CA 2.015 60.175 58.000 0.267 0.000 1.282 140 F CB -0.676 38.501 39.000 0.294 0.000 1.010 140 F HN 0.237 nan 8.300 nan 0.000 0.485 141 N N 0.685 119.334 118.700 -0.086 0.000 2.571 141 N HA -0.040 4.704 4.740 0.006 0.000 0.189 141 N C 0.841 176.267 175.510 -0.141 0.000 1.154 141 N CA 0.617 53.541 53.050 -0.211 0.000 0.907 141 N CB -0.260 38.199 38.487 -0.046 0.000 0.977 141 N HN 0.443 nan 8.380 nan 0.000 0.449 142 R N -0.168 120.303 120.500 -0.048 0.000 2.613 142 R HA 0.139 4.482 4.340 0.006 0.000 0.361 142 R C 1.435 177.678 176.300 -0.095 0.000 1.072 142 R CA -0.044 56.045 56.100 -0.018 0.000 1.089 142 R CB 0.298 30.648 30.300 0.084 0.000 1.343 142 R HN 0.132 nan 8.270 nan 0.000 0.571 143 S N 1.215 116.730 115.700 -0.309 0.000 2.440 143 S HA -0.278 4.196 4.470 0.006 0.000 0.240 143 S C 1.913 176.106 174.600 -0.678 0.000 1.014 143 S CA 1.270 58.980 58.200 -0.817 0.000 0.980 143 S CB -0.253 62.608 63.200 -0.565 0.000 0.775 143 S HN 0.499 nan 8.310 nan 0.000 0.499 144 R N 1.606 121.896 120.500 -0.350 0.000 2.249 144 R HA -0.027 4.316 4.340 0.006 0.000 0.230 144 R C 1.389 177.592 176.300 -0.162 0.000 1.121 144 R CA 1.696 57.652 56.100 -0.240 0.000 0.997 144 R CB -0.574 29.614 30.300 -0.187 0.000 0.867 144 R HN 0.543 nan 8.270 nan 0.000 0.465 145 E N -0.231 119.902 120.200 -0.111 0.000 2.479 145 E HA 0.058 4.411 4.350 0.006 0.000 0.193 145 E C -0.557 176.143 176.600 0.168 0.000 1.049 145 E CA 0.080 56.508 56.400 0.047 0.000 0.870 145 E CB 0.221 29.993 29.700 0.119 0.000 0.944 145 E HN 0.549 nan 8.360 nan 0.000 0.492 146 Y N -2.441 117.868 120.300 0.014 0.000 2.974 146 Y HA 0.467 5.023 4.550 0.009 0.000 0.310 146 Y C -1.056 174.865 175.900 0.035 0.000 1.551 146 Y CA -1.486 56.632 58.100 0.030 0.000 1.084 146 Y CB 0.704 39.190 38.460 0.043 0.000 1.446 146 Y HN -0.389 nan 8.280 nan 0.000 0.472 147 Q N 1.799 121.733 119.800 0.224 0.000 2.368 147 Q HA 0.494 4.837 4.340 0.006 0.000 0.263 147 Q C -1.877 174.222 176.000 0.165 0.000 1.009 147 Q CA -0.519 55.349 55.803 0.108 0.000 0.818 147 Q CB 2.359 31.169 28.738 0.120 0.000 1.239 147 Q HN 0.707 nan 8.270 nan 0.000 0.464 148 L N 3.356 124.606 121.223 0.046 0.000 2.381 148 L HA 0.428 4.771 4.340 0.006 0.000 0.274 148 L C -0.657 176.273 176.870 0.099 0.000 0.988 148 L CA -0.436 54.476 54.840 0.120 0.000 0.824 148 L CB 1.532 43.646 42.059 0.092 0.000 1.263 148 L HN 0.379 nan 8.230 nan 0.000 0.410 149 N N 3.054 121.831 118.700 0.128 0.000 2.293 149 N HA -0.086 4.658 4.740 0.006 0.000 0.253 149 N C 0.340 175.925 175.510 0.126 0.000 1.248 149 N CA 0.274 53.397 53.050 0.122 0.000 0.845 149 N CB 0.607 39.178 38.487 0.141 0.000 1.073 149 N HN 0.601 nan 8.380 nan 0.000 0.464 150 D N 0.540 121.001 120.400 0.101 0.000 2.219 150 D HA -0.060 4.583 4.640 0.006 0.000 0.205 150 D C 0.944 177.303 176.300 0.098 0.000 0.970 150 D CA 1.090 55.148 54.000 0.096 0.000 0.851 150 D CB 0.081 40.923 40.800 0.069 0.000 0.943 150 D HN 0.382 nan 8.370 nan 0.000 0.488 151 S N 0.331 116.081 115.700 0.084 0.000 2.607 151 S HA 0.076 4.549 4.470 0.006 0.000 0.224 151 S C 1.908 176.568 174.600 0.101 0.000 0.969 151 S CA 0.369 58.583 58.200 0.024 0.000 0.927 151 S CB 0.191 63.380 63.200 -0.019 0.000 0.772 151 S HN 0.304 nan 8.310 nan 0.000 0.533 152 A N 2.606 125.513 122.820 0.145 0.000 1.863 152 A HA -0.183 4.140 4.320 0.006 0.000 0.218 152 A C 2.444 179.968 177.584 -0.100 0.000 1.233 152 A CA 2.082 54.156 52.037 0.061 0.000 0.655 152 A CB -1.560 17.506 19.000 0.110 0.000 0.839 152 A HN 0.576 nan 8.150 nan 0.000 0.454 153 A N -1.823 121.002 122.820 0.008 0.000 1.927 153 A HA -0.245 4.078 4.320 0.006 0.000 0.220 153 A C 2.187 179.763 177.584 -0.013 0.000 1.185 153 A CA 2.213 54.252 52.037 0.003 0.000 0.639 153 A CB -1.006 18.168 19.000 0.289 0.000 0.820 153 A HN 0.956 nan 8.150 nan 0.000 0.451 154 Y N -1.244 118.982 120.300 -0.124 0.000 2.145 154 Y HA -0.253 4.301 4.550 0.005 0.000 0.286 154 Y C 2.217 177.981 175.900 -0.227 0.000 1.145 154 Y CA 2.172 60.149 58.100 -0.205 0.000 1.148 154 Y CB -0.380 37.877 38.460 -0.338 0.000 0.981 154 Y HN 0.361 nan 8.280 nan 0.000 0.507 155 Y N -0.183 120.103 120.300 -0.023 0.000 2.184 155 Y HA -0.158 4.395 4.550 0.006 0.000 0.290 155 Y C 2.394 178.117 175.900 -0.295 0.000 1.129 155 Y CA 1.409 59.422 58.100 -0.145 0.000 1.144 155 Y CB -0.879 37.558 38.460 -0.038 0.000 0.995 155 Y HN 0.098 nan 8.280 nan 0.000 0.513 156 L N -0.154 120.890 121.223 -0.299 0.000 2.046 156 L HA -0.253 4.090 4.340 0.006 0.000 0.208 156 L C 1.807 178.413 176.870 -0.439 0.000 1.077 156 L CA 1.283 55.718 54.840 -0.676 0.000 0.747 156 L CB -0.549 40.515 42.059 -1.658 0.000 0.896 156 L HN 0.212 nan 8.230 nan 0.000 0.432 157 N N -0.118 118.466 118.700 -0.195 0.000 2.519 157 N HA -0.139 4.605 4.740 0.006 0.000 0.186 157 N C 0.401 175.874 175.510 -0.061 0.000 1.062 157 N CA 1.037 54.118 53.050 0.051 0.000 0.910 157 N CB -0.163 38.373 38.487 0.081 0.000 0.958 157 N HN 0.347 nan 8.380 nan 0.000 0.445 158 D N -0.907 119.399 120.400 -0.157 0.000 2.501 158 D HA 0.154 4.798 4.640 0.006 0.000 0.224 158 D C 1.325 177.548 176.300 -0.129 0.000 1.202 158 D CA -0.278 53.623 54.000 -0.164 0.000 0.829 158 D CB 0.315 40.944 40.800 -0.285 0.000 1.023 158 D HN -0.079 nan 8.370 nan 0.000 0.499 159 L N 0.822 121.978 121.223 -0.111 0.000 2.051 159 L HA -0.229 4.114 4.340 0.006 0.000 0.214 159 L C 1.716 178.530 176.870 -0.094 0.000 1.076 159 L CA 1.737 56.513 54.840 -0.106 0.000 0.758 159 L CB -0.214 41.794 42.059 -0.085 0.000 0.890 159 L HN 0.147 nan 8.230 nan 0.000 0.433 160 D N -1.239 119.123 120.400 -0.064 0.000 2.116 160 D HA -0.252 4.392 4.640 0.006 0.000 0.193 160 D C 2.297 178.564 176.300 -0.055 0.000 0.998 160 D CA 1.448 55.420 54.000 -0.048 0.000 0.836 160 D CB -0.025 40.759 40.800 -0.026 0.000 0.951 160 D HN 0.329 nan 8.370 nan 0.000 0.449 161 R N 0.311 120.770 120.500 -0.068 0.000 2.062 161 R HA -0.081 4.262 4.340 0.006 0.000 0.229 161 R C 2.416 178.610 176.300 -0.176 0.000 1.128 161 R CA 0.679 56.750 56.100 -0.049 0.000 0.960 161 R CB -0.007 30.282 30.300 -0.019 0.000 0.855 161 R HN 0.065 nan 8.270 nan 0.000 0.432 162 I N 0.894 121.246 120.570 -0.362 0.000 2.252 162 I HA -0.162 4.012 4.170 0.006 0.000 0.245 162 I C 2.381 178.254 176.117 -0.407 0.000 1.102 162 I CA 1.432 62.247 61.300 -0.808 0.000 1.385 162 I CB -1.371 36.356 38.000 -0.454 0.000 1.064 162 I HN 0.250 nan 8.210 nan 0.000 0.414 163 A N 0.235 122.951 122.820 -0.172 0.000 2.121 163 A HA -0.106 4.217 4.320 0.006 0.000 0.218 163 A C 1.263 178.829 177.584 -0.029 0.000 1.154 163 A CA 0.386 52.367 52.037 -0.093 0.000 0.679 163 A CB -0.445 18.497 19.000 -0.095 0.000 0.795 163 A HN 0.415 nan 8.150 nan 0.000 0.458 164 Q N 0.028 119.829 119.800 0.003 0.000 2.333 164 Q HA 0.020 4.364 4.340 0.006 0.000 0.299 164 Q C -1.360 174.717 176.000 0.128 0.000 1.067 164 Q CA -0.915 54.929 55.803 0.067 0.000 0.943 164 Q CB 0.223 29.023 28.738 0.103 0.000 1.233 164 Q HN 0.312 nan 8.270 nan 0.000 0.401 165 P HA -0.138 nan 4.420 nan 0.000 0.215 165 P C 0.231 177.612 177.300 0.135 0.000 1.157 165 P CA 1.179 64.339 63.100 0.099 0.000 0.863 165 P CB 0.286 32.018 31.700 0.054 0.000 0.787 166 N N -0.396 118.373 118.700 0.115 0.000 2.623 166 N HA 0.004 4.747 4.740 0.006 0.000 0.263 166 N C -0.250 175.337 175.510 0.128 0.000 1.218 166 N CA -0.203 52.905 53.050 0.097 0.000 0.949 166 N CB -0.639 37.885 38.487 0.061 0.000 1.270 166 N HN 0.258 nan 8.380 nan 0.000 0.507 167 Y N 1.014 121.347 120.300 0.055 0.000 2.316 167 Y HA 0.408 4.962 4.550 0.006 0.000 0.331 167 Y C -0.418 175.494 175.900 0.021 0.000 1.083 167 Y CA -0.575 57.553 58.100 0.047 0.000 1.206 167 Y CB 0.516 39.025 38.460 0.082 0.000 1.195 167 Y HN -0.007 nan 8.280 nan 0.000 0.497 168 I N 9.105 129.293 120.570 -0.637 0.000 2.447 168 I HA 0.338 4.512 4.170 0.006 0.000 0.287 168 I C -2.339 173.283 176.117 -0.824 0.000 1.023 168 I CA -2.345 58.564 61.300 -0.652 0.000 1.083 168 I CB 1.799 39.643 38.000 -0.259 0.000 1.245 168 I HN 0.534 nan 8.210 nan 0.000 0.434 169 P HA 0.003 nan 4.420 nan 0.000 0.266 169 P C -0.023 177.182 177.300 -0.159 0.000 1.193 169 P CA 0.062 62.939 63.100 -0.371 0.000 0.770 169 P CB 0.368 31.946 31.700 -0.204 0.000 0.836 170 T N -2.282 112.264 114.554 -0.014 0.000 2.862 170 T HA 0.424 4.778 4.350 0.006 0.000 0.276 170 T C 1.588 176.261 174.700 -0.045 0.000 0.974 170 T CA 0.137 62.236 62.100 -0.002 0.000 0.966 170 T CB 0.169 69.077 68.868 0.067 0.000 1.072 170 T HN 0.363 nan 8.240 nan 0.000 0.538 171 Q N -0.024 119.757 119.800 -0.031 0.000 2.096 171 Q HA -0.177 4.166 4.340 0.006 0.000 0.204 171 Q C 2.293 178.247 176.000 -0.077 0.000 0.982 171 Q CA 2.561 58.335 55.803 -0.049 0.000 0.850 171 Q CB -1.398 27.354 28.738 0.024 0.000 0.901 171 Q HN 0.892 nan 8.270 nan 0.000 0.422 172 Q N 0.753 120.536 119.800 -0.028 0.000 2.079 172 Q HA -0.130 4.213 4.340 0.006 0.000 0.200 172 Q C 1.712 177.653 176.000 -0.098 0.000 0.974 172 Q CA 1.979 57.743 55.803 -0.065 0.000 0.840 172 Q CB -0.233 28.503 28.738 -0.003 0.000 0.898 172 Q HN 0.734 nan 8.270 nan 0.000 0.430 173 D N -0.693 119.749 120.400 0.070 0.000 2.106 173 D HA -0.167 4.477 4.640 0.006 0.000 0.191 173 D C 1.907 178.243 176.300 0.061 0.000 0.997 173 D CA 1.702 55.834 54.000 0.221 0.000 0.834 173 D CB -0.422 40.581 40.800 0.339 0.000 0.956 173 D HN 0.188 nan 8.370 nan 0.000 0.448 174 V N 1.029 120.843 119.914 -0.167 0.000 2.287 174 V HA -0.243 3.880 4.120 0.006 0.000 0.248 174 V C 2.684 178.568 176.094 -0.351 0.000 1.053 174 V CA 1.289 63.295 62.300 -0.489 0.000 1.027 174 V CB -0.582 30.658 31.823 -0.972 0.000 0.646 174 V HN 0.197 nan 8.190 nan 0.000 0.447 175 L N -0.614 120.467 121.223 -0.237 0.000 2.131 175 L HA -0.128 4.216 4.340 0.006 0.000 0.210 175 L C 2.656 179.451 176.870 -0.126 0.000 1.092 175 L CA 1.301 56.052 54.840 -0.148 0.000 0.759 175 L CB -0.505 41.482 42.059 -0.121 0.000 0.903 175 L HN 0.216 nan 8.230 nan 0.000 0.435 176 R N -0.012 120.385 120.500 -0.172 0.000 2.307 176 R HA 0.014 4.357 4.340 0.006 0.000 0.199 176 R C 0.828 177.174 176.300 0.077 0.000 1.000 176 R CA 0.484 56.463 56.100 -0.201 0.000 1.023 176 R CB -0.835 29.086 30.300 -0.631 0.000 0.908 176 R HN 0.437 nan 8.270 nan 0.000 0.473 177 T N -0.226 114.417 114.554 0.148 0.000 2.898 177 T HA 0.275 4.629 4.350 0.006 0.000 0.301 177 T C 0.181 174.978 174.700 0.163 0.000 1.049 177 T CA -0.707 61.529 62.100 0.226 0.000 1.095 177 T CB 1.414 70.416 68.868 0.223 0.000 0.976 177 T HN -0.062 nan 8.240 nan 0.000 0.539 178 R N 1.627 122.222 120.500 0.159 0.000 2.360 178 R HA 0.591 4.934 4.340 0.006 0.000 0.318 178 R C -1.853 174.509 176.300 0.102 0.000 0.950 178 R CA -0.881 55.292 56.100 0.122 0.000 0.837 178 R CB 0.660 31.032 30.300 0.120 0.000 1.165 178 R HN 0.606 nan 8.270 nan 0.000 0.458 179 V N 5.141 125.113 119.914 0.097 0.000 2.483 179 V HA 0.382 4.505 4.120 0.006 0.000 0.297 179 V C -0.131 176.007 176.094 0.073 0.000 1.027 179 V CA -1.061 61.285 62.300 0.077 0.000 0.855 179 V CB 1.778 33.643 31.823 0.070 0.000 0.995 179 V HN 0.713 nan 8.190 nan 0.000 0.424 180 K N 2.896 123.336 120.400 0.066 0.000 2.453 180 K HA 0.131 4.454 4.320 0.006 0.000 0.280 180 K C 0.102 176.741 176.600 0.066 0.000 1.045 180 K CA 0.092 56.419 56.287 0.067 0.000 1.059 180 K CB 0.258 32.795 32.500 0.062 0.000 0.901 180 K HN 0.814 nan 8.250 nan 0.000 0.475 181 T N 2.907 117.505 114.554 0.074 0.000 2.794 181 T HA 0.045 4.399 4.350 0.006 0.000 0.296 181 T C 0.086 174.835 174.700 0.081 0.000 0.949 181 T CA -0.364 61.780 62.100 0.074 0.000 1.101 181 T CB 1.237 70.153 68.868 0.081 0.000 0.905 181 T HN 0.474 nan 8.240 nan 0.000 0.516 182 T N 2.574 117.170 114.554 0.070 0.000 2.791 182 T HA 0.618 4.972 4.350 0.006 0.000 0.288 182 T C 0.572 175.315 174.700 0.073 0.000 0.999 182 T CA 0.800 62.944 62.100 0.072 0.000 0.952 182 T CB -0.141 68.759 68.868 0.053 0.000 0.938 182 T HN 1.081 nan 8.240 nan 0.000 0.444 183 G N 4.455 113.314 108.800 0.100 0.000 2.501 183 G HA2 -0.046 3.917 3.960 0.006 0.000 0.213 183 G HA3 -0.046 3.917 3.960 0.006 0.000 0.213 183 G C -1.102 173.872 174.900 0.123 0.000 1.158 183 G CA -0.301 44.858 45.100 0.098 0.000 1.079 183 G HN 0.914 nan 8.290 nan 0.000 0.586 184 I N 0.676 121.301 120.570 0.091 0.000 2.563 184 I HA 0.454 4.627 4.170 0.006 0.000 0.285 184 I C -0.447 175.709 176.117 0.065 0.000 1.123 184 I CA -0.830 60.534 61.300 0.107 0.000 1.059 184 I CB 2.151 40.235 38.000 0.140 0.000 1.229 184 I HN 0.409 nan 8.210 nan 0.000 0.442 185 V N 5.238 125.173 119.914 0.034 0.000 2.347 185 V HA 0.348 4.471 4.120 0.006 0.000 0.280 185 V C 0.079 176.074 176.094 -0.164 0.000 1.021 185 V CA -0.614 61.656 62.300 -0.049 0.000 0.847 185 V CB 1.613 33.415 31.823 -0.036 0.000 0.990 185 V HN 0.697 nan 8.190 nan 0.000 0.444 186 E N 3.427 123.432 120.200 -0.326 0.000 2.197 186 E HA 0.592 4.946 4.350 0.006 0.000 0.281 186 E C -0.444 175.775 176.600 -0.634 0.000 0.995 186 E CA -0.300 55.663 56.400 -0.730 0.000 0.808 186 E CB 1.459 30.609 29.700 -0.916 0.000 1.093 186 E HN 0.877 nan 8.360 nan 0.000 0.394 187 T N 1.645 115.779 114.554 -0.700 0.000 2.952 187 T HA 0.310 4.663 4.350 0.006 0.000 0.305 187 T C -0.864 173.324 174.700 -0.854 0.000 1.064 187 T CA -0.970 60.702 62.100 -0.714 0.000 1.008 187 T CB 1.118 69.669 68.868 -0.528 0.000 1.078 187 T HN 0.388 nan 8.240 nan 0.000 0.459 188 H N 2.237 120.939 119.070 -0.614 0.000 2.473 188 H HA 0.632 5.191 4.556 0.006 0.000 0.327 188 H C -0.938 173.973 175.328 -0.695 0.000 1.105 188 H CA -0.763 55.002 56.048 -0.470 0.000 1.280 188 H CB 0.947 30.622 29.762 -0.145 0.000 1.450 188 H HN 0.618 nan 8.280 nan 0.000 0.492 189 F N -0.128 119.798 119.950 -0.040 0.000 2.601 189 F HA 0.230 4.760 4.527 0.005 0.000 0.309 189 F C -0.120 175.668 175.800 -0.019 0.000 1.089 189 F CA -0.739 57.229 58.000 -0.054 0.000 0.940 189 F CB 2.357 41.280 39.000 -0.127 0.000 1.273 189 F HN 0.239 nan 8.300 nan 0.000 0.450 190 T N 2.012 116.728 114.554 0.269 0.000 2.912 190 T HA 0.398 4.752 4.350 0.006 0.000 0.326 190 T C -0.251 174.503 174.700 0.090 0.000 1.080 190 T CA -0.370 61.843 62.100 0.188 0.000 1.000 190 T CB 0.154 69.128 68.868 0.177 0.000 1.008 190 T HN 0.242 nan 8.240 nan 0.000 0.473 191 F N 0.839 120.819 119.950 0.050 0.000 2.284 191 F HA 0.487 5.017 4.527 0.006 0.000 0.297 191 F C 2.345 178.159 175.800 0.023 0.000 1.215 191 F CA -0.922 57.080 58.000 0.002 0.000 1.120 191 F CB -0.065 38.928 39.000 -0.012 0.000 1.426 191 F HN 0.802 nan 8.300 nan 0.000 0.514 192 K N -0.723 119.684 120.400 0.011 0.000 2.074 192 K HA -0.136 4.187 4.320 0.006 0.000 0.209 192 K C 1.117 177.731 176.600 0.024 0.000 1.048 192 K CA 2.275 58.571 56.287 0.015 0.000 0.926 192 K CB -1.873 nan 32.500 nan 0.000 0.713 192 K HN 0.916 nan 8.250 nan 0.000 0.444 193 D N -1.054 119.363 120.400 0.029 0.000 2.520 193 D HA 0.486 5.129 4.640 0.006 0.000 0.223 193 D C 0.070 176.397 176.300 0.045 0.000 1.186 193 D CA -0.177 53.842 54.000 0.032 0.000 0.821 193 D CB 0.453 41.266 40.800 0.022 0.000 1.072 193 D HN 0.174 nan 8.370 nan 0.000 0.518 194 L N 0.826 122.085 121.223 0.059 0.000 2.422 194 L HA 0.401 4.745 4.340 0.006 0.000 0.264 194 L C -0.999 175.942 176.870 0.119 0.000 0.984 194 L CA -0.757 54.130 54.840 0.078 0.000 0.819 194 L CB 1.935 44.032 42.059 0.064 0.000 1.330 194 L HN 0.431 nan 8.230 nan 0.000 0.410 195 H N 2.516 121.616 119.070 0.051 0.000 2.473 195 H HA 0.504 5.063 4.556 0.006 0.000 0.327 195 H C -1.784 173.600 175.328 0.093 0.000 1.105 195 H CA -0.120 55.967 56.048 0.063 0.000 1.280 195 H CB 1.364 31.145 29.762 0.032 0.000 1.450 195 H HN 0.236 nan 8.280 nan 0.000 0.492 196 F N 1.703 121.300 119.950 -0.589 0.000 2.493 196 F HA 0.441 4.971 4.527 0.006 0.000 0.329 196 F C 0.637 176.216 175.800 -0.368 0.000 1.126 196 F CA -1.168 56.656 58.000 -0.293 0.000 0.937 196 F CB 1.064 40.061 39.000 -0.004 0.000 1.146 196 F HN 0.862 nan 8.300 nan 0.000 0.442 197 K N 2.544 122.884 120.400 -0.100 0.000 2.276 197 K HA 0.698 5.022 4.320 0.006 0.000 0.285 197 K C -0.625 176.006 176.600 0.051 0.000 1.062 197 K CA -0.369 55.948 56.287 0.051 0.000 0.918 197 K CB 1.292 33.947 32.500 0.258 0.000 1.055 197 K HN 0.902 nan 8.250 nan 0.000 0.477 198 M N 3.502 123.030 119.600 -0.120 0.000 2.134 198 M HA 0.583 5.066 4.480 0.006 0.000 0.310 198 M C -1.789 174.414 176.300 -0.162 0.000 0.966 198 M CA -0.782 54.524 55.300 0.010 0.000 0.922 198 M CB 0.758 33.436 32.600 0.131 0.000 1.537 198 M HN 0.612 nan 8.290 nan 0.000 0.424 199 F N 2.747 122.672 119.950 -0.042 0.000 2.388 199 F HA 0.338 4.868 4.527 0.005 0.000 0.358 199 F C 0.024 175.782 175.800 -0.069 0.000 1.122 199 F CA -0.682 57.282 58.000 -0.060 0.000 1.056 199 F CB 0.996 39.966 39.000 -0.051 0.000 1.155 199 F HN 0.466 nan 8.300 nan 0.000 0.461 200 D N 3.556 123.996 120.400 0.067 0.000 2.193 200 D HA 0.519 5.162 4.640 0.006 0.000 0.244 200 D C -0.940 175.378 176.300 0.031 0.000 1.064 200 D CA -0.334 53.681 54.000 0.025 0.000 0.845 200 D CB 1.658 42.471 40.800 0.022 0.000 1.148 200 D HN 0.317 nan 8.370 nan 0.000 0.464 201 V N 0.667 120.576 119.914 -0.009 0.000 3.113 201 V HA 0.967 5.090 4.120 0.006 0.000 0.316 201 V C 0.439 176.626 176.094 0.155 0.000 1.125 201 V CA -0.859 61.474 62.300 0.055 0.000 1.026 201 V CB 1.392 33.139 31.823 -0.127 0.000 1.080 201 V HN 0.545 nan 8.190 nan 0.000 0.444 202 G N 0.043 109.015 108.800 0.288 0.000 2.372 202 G HA2 0.503 4.467 3.960 0.006 0.000 0.283 202 G HA3 0.503 4.467 3.960 0.006 0.000 0.283 202 G C 0.721 175.869 174.900 0.413 0.000 1.177 202 G CA -0.043 45.219 45.100 0.271 0.000 0.842 202 G HN 1.476 nan 8.290 nan 0.000 0.503 203 G N 0.715 109.692 108.800 0.295 0.000 2.683 203 G HA2 0.083 4.047 3.960 0.006 0.000 0.213 203 G HA3 0.083 4.047 3.960 0.006 0.000 0.213 203 G C 0.821 175.824 174.900 0.171 0.000 1.142 203 G CA 0.034 45.329 45.100 0.326 0.000 0.793 203 G HN 0.561 nan 8.290 nan 0.000 0.534 204 Q N -0.136 119.732 119.800 0.113 0.000 2.474 204 Q HA 0.306 4.650 4.340 0.006 0.000 0.256 204 Q C 1.623 177.616 176.000 -0.012 0.000 1.048 204 Q CA 0.092 55.928 55.803 0.054 0.000 0.922 204 Q CB 0.649 29.419 28.738 0.054 0.000 1.288 204 Q HN 0.194 nan 8.270 nan 0.000 0.484 205 R N 0.278 120.764 120.500 -0.023 0.000 2.091 205 R HA -0.183 4.160 4.340 0.006 0.000 0.238 205 R C 2.028 178.278 176.300 -0.084 0.000 1.136 205 R CA 1.715 57.775 56.100 -0.067 0.000 0.959 205 R CB -0.422 29.860 30.300 -0.031 0.000 0.856 205 R HN 0.819 nan 8.270 nan 0.000 0.437 206 S N 0.779 116.455 115.700 -0.039 0.000 2.442 206 S HA -0.085 4.389 4.470 0.006 0.000 0.236 206 S C 1.503 176.083 174.600 -0.034 0.000 1.007 206 S CA 0.858 59.041 58.200 -0.028 0.000 0.965 206 S CB -0.000 63.200 63.200 0.000 0.000 0.773 206 S HN 0.237 nan 8.310 nan 0.000 0.504 207 E N 1.487 121.665 120.200 -0.037 0.000 2.299 207 E HA 0.104 4.458 4.350 0.006 0.000 0.193 207 E C 2.021 178.520 176.600 -0.167 0.000 0.998 207 E CA 0.254 56.654 56.400 -0.001 0.000 0.851 207 E CB -0.211 29.561 29.700 0.121 0.000 0.795 207 E HN 0.619 nan 8.360 nan 0.000 0.492 208 R N 1.012 121.252 120.500 -0.434 0.000 2.189 208 R HA -0.024 4.319 4.340 0.006 0.000 0.223 208 R C 2.164 178.185 176.300 -0.464 0.000 1.092 208 R CA 0.781 56.318 56.100 -0.938 0.000 0.989 208 R CB -0.036 29.745 30.300 -0.864 0.000 0.876 208 R HN 0.102 nan 8.270 nan 0.000 0.457 209 K N 1.017 121.294 120.400 -0.205 0.000 2.044 209 K HA -0.205 4.119 4.320 0.006 0.000 0.210 209 K C 1.776 178.356 176.600 -0.034 0.000 1.049 209 K CA 1.700 57.937 56.287 -0.084 0.000 0.927 209 K CB -0.131 32.350 32.500 -0.031 0.000 0.713 209 K HN 0.123 nan 8.250 nan 0.000 0.443 210 K N -0.242 120.189 120.400 0.052 0.000 2.283 210 K HA -0.118 4.206 4.320 0.006 0.000 0.202 210 K C 1.671 178.418 176.600 0.245 0.000 1.048 210 K CA 0.971 57.390 56.287 0.220 0.000 0.948 210 K CB -0.087 32.563 32.500 0.250 0.000 0.742 210 K HN 0.207 nan 8.250 nan 0.000 0.458 211 W N 0.910 122.134 121.300 -0.127 0.000 2.359 211 W HA -0.108 4.555 4.660 0.006 0.000 0.275 211 W C 1.696 177.625 176.519 -0.983 0.000 1.217 211 W CA 0.245 57.388 57.345 -0.338 0.000 1.196 211 W CB -0.661 28.710 29.460 -0.147 0.000 1.129 211 W HN 0.067 nan 8.180 nan 0.000 0.566 212 I N -0.684 119.505 120.570 -0.636 0.000 2.830 212 I HA -0.244 3.930 4.170 0.006 0.000 0.263 212 I C 1.995 177.751 176.117 -0.601 0.000 1.230 212 I CA 1.181 61.985 61.300 -0.827 0.000 1.480 212 I CB -0.225 37.539 38.000 -0.393 0.000 1.095 212 I HN -0.062 nan 8.210 nan 0.000 0.455 213 H N -0.797 118.097 119.070 -0.293 0.000 2.456 213 H HA -0.128 4.432 4.556 0.006 0.000 0.296 213 H C 1.933 177.116 175.328 -0.242 0.000 1.079 213 H CA 1.683 57.614 56.048 -0.196 0.000 1.322 213 H CB -0.122 29.580 29.762 -0.101 0.000 1.388 213 H HN 0.553 nan 8.280 nan 0.000 0.538 214 C N -1.260 117.904 119.300 -0.227 0.000 2.881 214 C HA 0.313 4.776 4.460 0.006 0.000 0.290 214 C C 1.699 176.651 174.990 -0.063 0.000 1.362 214 C CA -0.794 58.025 59.018 -0.331 0.000 1.757 214 C CB -1.812 25.541 27.740 -0.645 0.000 2.265 214 C HN 0.395 nan 8.230 nan 0.000 0.600 215 F N 1.434 121.311 119.950 -0.122 0.000 2.748 215 F HA 0.102 4.632 4.527 0.006 0.000 0.299 215 F C 1.659 177.385 175.800 -0.125 0.000 1.154 215 F CA 0.118 58.095 58.000 -0.038 0.000 1.446 215 F CB 0.170 39.053 39.000 -0.196 0.000 1.112 215 F HN 0.416 nan 8.300 nan 0.000 0.584 216 E N 0.589 120.779 120.200 -0.016 0.000 2.289 216 E HA 0.226 4.579 4.350 0.006 0.000 0.278 216 E C 0.626 177.223 176.600 -0.005 0.000 1.032 216 E CA 0.108 56.468 56.400 -0.067 0.000 0.854 216 E CB 1.003 30.643 29.700 -0.100 0.000 1.046 216 E HN 0.327 nan 8.360 nan 0.000 0.409 217 G N 3.378 112.189 108.800 0.018 0.000 2.371 217 G HA2 -0.231 3.732 3.960 0.006 0.000 0.299 217 G HA3 -0.231 3.732 3.960 0.006 0.000 0.299 217 G C -0.081 174.861 174.900 0.069 0.000 1.014 217 G CA 0.320 45.447 45.100 0.045 0.000 1.097 217 G HN 0.375 nan 8.290 nan 0.000 0.512 218 V N 0.906 120.891 119.914 0.118 0.000 2.385 218 V HA 0.295 4.419 4.120 0.006 0.000 0.269 218 V C 1.671 177.819 176.094 0.090 0.000 1.043 218 V CA 0.452 62.822 62.300 0.117 0.000 0.906 218 V CB 1.040 32.988 31.823 0.207 0.000 0.995 218 V HN 0.530 nan 8.190 nan 0.000 0.467 219 T N 3.249 117.836 114.554 0.055 0.000 2.770 219 T HA 0.177 4.530 4.350 0.006 0.000 0.263 219 T C 0.658 175.361 174.700 0.006 0.000 1.039 219 T CA 1.314 63.437 62.100 0.038 0.000 1.142 219 T CB 0.151 69.042 68.868 0.037 0.000 0.868 219 T HN 0.843 nan 8.240 nan 0.000 0.435 220 A N 0.241 123.047 122.820 -0.025 0.000 2.549 220 A HA 0.725 5.048 4.320 0.006 0.000 0.297 220 A C -1.577 175.931 177.584 -0.127 0.000 1.061 220 A CA -0.792 51.201 52.037 -0.073 0.000 0.690 220 A CB 1.195 20.149 19.000 -0.077 0.000 1.287 220 A HN 0.324 nan 8.150 nan 0.000 0.402 221 I N 2.564 123.027 120.570 -0.179 0.000 2.410 221 I HA 0.341 4.515 4.170 0.006 0.000 0.286 221 I C -0.703 175.309 176.117 -0.176 0.000 1.009 221 I CA -0.283 60.888 61.300 -0.214 0.000 1.111 221 I CB 1.556 39.356 38.000 -0.334 0.000 1.262 221 I HN 0.488 nan 8.210 nan 0.000 0.443 222 I N 6.061 126.484 120.570 -0.244 0.000 2.325 222 I HA 0.213 4.386 4.170 0.006 0.000 0.291 222 I C -0.641 175.323 176.117 -0.256 0.000 1.019 222 I CA -0.237 60.817 61.300 -0.411 0.000 1.302 222 I CB 0.706 38.269 38.000 -0.729 0.000 1.401 222 I HN 0.449 nan 8.210 nan 0.000 0.485 223 F N 6.977 126.765 119.950 -0.270 0.000 2.375 223 F HA 0.421 4.951 4.527 0.006 0.000 0.361 223 F C 0.009 175.735 175.800 -0.122 0.000 1.117 223 F CA -0.489 57.442 58.000 -0.115 0.000 1.037 223 F CB 0.636 39.683 39.000 0.078 0.000 1.192 223 F HN 0.405 nan 8.300 nan 0.000 0.452 224 C N 5.549 124.588 119.300 -0.434 0.000 2.388 224 C HA 0.732 5.195 4.460 0.006 0.000 0.362 224 C C -0.175 174.653 174.990 -0.271 0.000 1.266 224 C CA -0.797 58.089 59.018 -0.220 0.000 2.028 224 C CB 0.554 28.204 27.740 -0.150 0.000 2.440 224 C HN 0.581 nan 8.230 nan 0.000 0.547 225 V N 2.832 122.669 119.914 -0.129 0.000 2.577 225 V HA 0.616 4.739 4.120 0.006 0.000 0.303 225 V C 0.179 176.242 176.094 -0.051 0.000 1.042 225 V CA -0.411 61.821 62.300 -0.113 0.000 0.872 225 V CB 1.758 33.375 31.823 -0.343 0.000 0.998 225 V HN 1.027 nan 8.190 nan 0.000 0.423 226 A N 4.834 127.665 122.820 0.019 0.000 2.343 226 A HA 0.536 4.860 4.320 0.006 0.000 0.305 226 A C 1.013 178.650 177.584 0.089 0.000 1.308 226 A CA -0.244 51.827 52.037 0.058 0.000 0.949 226 A CB 0.035 19.081 19.000 0.076 0.000 1.148 226 A HN 0.935 nan 8.150 nan 0.000 0.545 227 L N 2.539 123.795 121.223 0.055 0.000 2.079 227 L HA -0.221 4.123 4.340 0.006 0.000 0.210 227 L C 2.739 179.789 176.870 0.300 0.000 1.081 227 L CA 1.914 56.764 54.840 0.016 0.000 0.752 227 L CB -0.282 41.620 42.059 -0.262 0.000 0.896 227 L HN 0.884 nan 8.230 nan 0.000 0.433 228 S N -1.721 114.188 115.700 0.349 0.000 2.547 228 S HA -0.141 4.332 4.470 0.006 0.000 0.235 228 S C 1.180 175.925 174.600 0.241 0.000 0.980 228 S CA 0.947 59.400 58.200 0.422 0.000 0.941 228 S CB -0.396 62.965 63.200 0.268 0.000 0.763 228 S HN 0.363 nan 8.310 nan 0.000 0.532 229 D N 1.234 121.756 120.400 0.202 0.000 2.363 229 D HA 0.038 4.681 4.640 0.006 0.000 0.220 229 D C 1.426 177.755 176.300 0.048 0.000 0.994 229 D CA 0.473 54.526 54.000 0.089 0.000 0.890 229 D CB -0.457 40.405 40.800 0.102 0.000 0.906 229 D HN 0.796 nan 8.370 nan 0.000 0.530 230 Y N 1.051 121.409 120.300 0.096 0.000 2.241 230 Y HA -0.179 4.375 4.550 0.007 0.000 0.286 230 Y C 1.279 177.175 175.900 -0.006 0.000 1.166 230 Y CA 1.390 59.516 58.100 0.044 0.000 1.203 230 Y CB -0.841 37.710 38.460 0.151 0.000 0.977 230 Y HN -0.064 nan 8.280 nan 0.000 0.529 231 D N 0.085 120.089 120.400 -0.660 0.000 2.363 231 D HA 0.126 4.770 4.640 0.006 0.000 0.214 231 D C 0.086 176.241 176.300 -0.241 0.000 1.093 231 D CA -0.030 53.705 54.000 -0.443 0.000 0.837 231 D CB -0.458 39.975 40.800 -0.613 0.000 0.948 231 D HN 0.438 nan 8.370 nan 0.000 0.507 232 L N 0.568 121.681 121.223 -0.183 0.000 2.358 232 L HA 0.570 4.913 4.340 0.006 0.000 0.268 232 L C 0.492 177.333 176.870 -0.049 0.000 1.032 232 L CA -1.554 53.221 54.840 -0.108 0.000 0.805 232 L CB 1.910 43.916 42.059 -0.089 0.000 1.253 232 L HN -0.118 nan 8.230 nan 0.000 0.452 233 V N -0.746 119.154 119.914 -0.024 0.000 3.093 233 V HA 0.498 4.621 4.120 0.006 0.000 0.320 233 V C -0.055 176.052 176.094 0.022 0.000 1.093 233 V CA -1.021 61.283 62.300 0.007 0.000 1.016 233 V CB 1.734 33.567 31.823 0.016 0.000 1.096 233 V HN 0.541 nan 8.190 nan 0.000 0.452 234 L N 1.945 123.189 121.223 0.036 0.000 2.426 234 L HA 0.390 4.734 4.340 0.006 0.000 0.271 234 L C 1.734 178.630 176.870 0.044 0.000 1.169 234 L CA 0.265 55.132 54.840 0.044 0.000 0.836 234 L CB 1.410 43.499 42.059 0.050 0.000 1.112 234 L HN 0.978 nan 8.230 nan 0.000 0.465 235 A N 2.250 125.099 122.820 0.048 0.000 2.119 235 A HA -0.084 4.239 4.320 0.006 0.000 0.217 235 A C 1.521 179.133 177.584 0.048 0.000 1.153 235 A CA 1.125 53.193 52.037 0.052 0.000 0.692 235 A CB -0.257 18.777 19.000 0.057 0.000 0.799 235 A HN 0.836 nan 8.150 nan 0.000 0.458 236 E N -0.776 119.450 120.200 0.043 0.000 2.538 236 E HA 0.137 4.490 4.350 0.006 0.000 0.207 236 E C -1.089 175.531 176.600 0.032 0.000 1.002 236 E CA 0.037 56.459 56.400 0.036 0.000 0.952 236 E CB 0.168 29.888 29.700 0.033 0.000 1.031 236 E HN 0.266 nan 8.360 nan 0.000 0.476 237 D N -0.158 120.263 120.400 0.035 0.000 2.688 237 D HA 0.180 4.823 4.640 0.006 0.000 0.210 237 D C 0.321 176.642 176.300 0.034 0.000 1.333 237 D CA 0.374 54.393 54.000 0.032 0.000 0.920 237 D CB 1.408 42.226 40.800 0.030 0.000 1.554 237 D HN -0.024 nan 8.370 nan 0.000 0.579 238 E N 2.519 122.739 120.200 0.033 0.000 2.418 238 E HA -0.083 4.271 4.350 0.006 0.000 0.197 238 E C 0.961 177.579 176.600 0.031 0.000 1.026 238 E CA 0.853 57.273 56.400 0.034 0.000 0.862 238 E CB -0.183 29.539 29.700 0.037 0.000 0.799 238 E HN 0.453 nan 8.360 nan 0.000 0.518 239 E N -1.286 118.931 120.200 0.029 0.000 2.478 239 E HA 0.144 4.498 4.350 0.006 0.000 0.194 239 E C 0.066 176.686 176.600 0.033 0.000 1.045 239 E CA 0.101 56.517 56.400 0.027 0.000 0.868 239 E CB 0.351 30.063 29.700 0.021 0.000 0.885 239 E HN 0.465 nan 8.360 nan 0.000 0.505 240 M N 1.993 121.616 119.600 0.039 0.000 2.125 240 M HA 0.201 4.685 4.480 0.006 0.000 0.321 240 M C -0.657 175.680 176.300 0.062 0.000 0.983 240 M CA -0.829 54.502 55.300 0.053 0.000 0.934 240 M CB 1.077 33.708 32.600 0.050 0.000 1.542 240 M HN -0.266 nan 8.290 nan 0.000 0.424 241 N N 3.762 122.515 118.700 0.088 0.000 2.440 241 N HA 0.046 4.789 4.740 0.006 0.000 0.265 241 N C 0.412 175.952 175.510 0.050 0.000 1.239 241 N CA 0.379 53.467 53.050 0.064 0.000 0.909 241 N CB 0.804 39.351 38.487 0.099 0.000 1.066 241 N HN 0.794 nan 8.380 nan 0.000 0.474 242 R N 2.679 123.197 120.500 0.029 0.000 2.127 242 R HA -0.181 4.162 4.340 0.006 0.000 0.238 242 R C 1.773 178.123 176.300 0.083 0.000 1.134 242 R CA 1.534 57.670 56.100 0.060 0.000 0.975 242 R CB -0.084 30.248 30.300 0.054 0.000 0.865 242 R HN 0.592 nan 8.270 nan 0.000 0.447 243 M N -0.611 118.997 119.600 0.014 0.000 2.193 243 M HA -0.073 4.411 4.480 0.006 0.000 0.265 243 M C 1.466 177.748 176.300 -0.029 0.000 1.071 243 M CA 1.821 57.137 55.300 0.027 0.000 1.140 243 M CB -0.045 32.518 32.600 -0.063 0.000 1.369 243 M HN 0.132 nan 8.290 nan 0.000 0.423 244 H N -1.217 117.838 119.070 -0.025 0.000 2.456 244 H HA -0.133 4.426 4.556 0.006 0.000 0.296 244 H C 1.884 177.227 175.328 0.024 0.000 1.079 244 H CA 1.350 57.370 56.048 -0.046 0.000 1.322 244 H CB 0.103 29.827 29.762 -0.064 0.000 1.388 244 H HN 0.433 nan 8.280 nan 0.000 0.538 245 E N 0.446 120.750 120.200 0.175 0.000 2.028 245 E HA -0.129 4.225 4.350 0.006 0.000 0.191 245 E C 2.389 179.131 176.600 0.236 0.000 0.988 245 E CA 1.423 57.923 56.400 0.168 0.000 0.799 245 E CB -0.208 29.576 29.700 0.140 0.000 0.755 245 E HN 0.132 nan 8.360 nan 0.000 0.447 246 S N -0.422 115.456 115.700 0.297 0.000 2.387 246 S HA -0.178 4.295 4.470 0.006 0.000 0.230 246 S C 1.889 176.834 174.600 0.575 0.000 1.035 246 S CA 1.524 60.025 58.200 0.501 0.000 1.014 246 S CB -0.267 63.280 63.200 0.579 0.000 0.836 246 S HN 0.304 nan 8.310 nan 0.000 0.466 247 M N 0.584 120.336 119.600 0.254 0.000 2.099 247 M HA -0.111 4.372 4.480 0.006 0.000 0.262 247 M C 2.171 178.562 176.300 0.152 0.000 1.067 247 M CA 1.437 56.739 55.300 0.003 0.000 1.124 247 M CB -0.372 32.085 32.600 -0.238 0.000 1.353 247 M HN 0.128 nan 8.290 nan 0.000 0.410 248 K N 0.188 120.673 120.400 0.143 0.000 2.063 248 K HA -0.176 4.147 4.320 0.006 0.000 0.208 248 K C 1.862 178.559 176.600 0.162 0.000 1.048 248 K CA 1.132 57.490 56.287 0.118 0.000 0.928 248 K CB -0.310 32.245 32.500 0.092 0.000 0.713 248 K HN 0.110 nan 8.250 nan 0.000 0.442 249 L N 0.236 121.618 121.223 0.265 0.000 2.046 249 L HA -0.137 4.207 4.340 0.006 0.000 0.208 249 L C 1.981 179.031 176.870 0.301 0.000 1.077 249 L CA 1.539 56.592 54.840 0.354 0.000 0.747 249 L CB -0.462 41.926 42.059 0.548 0.000 0.896 249 L HN 0.092 nan 8.230 nan 0.000 0.432 250 F N 0.057 120.050 119.950 0.072 0.000 2.206 250 F HA -0.170 4.360 4.527 0.006 0.000 0.298 250 F C 2.292 178.004 175.800 -0.146 0.000 1.090 250 F CA 1.626 59.436 58.000 -0.317 0.000 1.323 250 F CB -0.317 38.540 39.000 -0.239 0.000 1.028 250 F HN 0.239 nan 8.300 nan 0.000 0.492 251 D N -0.516 119.871 120.400 -0.022 0.000 2.123 251 D HA -0.228 4.416 4.640 0.006 0.000 0.196 251 D C 2.376 178.576 176.300 -0.166 0.000 0.992 251 D CA 1.729 55.664 54.000 -0.108 0.000 0.833 251 D CB -0.407 40.384 40.800 -0.015 0.000 0.954 251 D HN 0.298 nan 8.370 nan 0.000 0.455 252 S N -1.125 114.529 115.700 -0.078 0.000 2.428 252 S HA -0.033 4.440 4.470 0.006 0.000 0.230 252 S C 1.918 176.489 174.600 -0.049 0.000 1.014 252 S CA 0.454 58.627 58.200 -0.046 0.000 0.957 252 S CB -0.145 63.079 63.200 0.041 0.000 0.784 252 S HN 0.201 nan 8.310 nan 0.000 0.499 253 I N 1.236 121.757 120.570 -0.080 0.000 2.339 253 I HA -0.000 4.173 4.170 0.006 0.000 0.245 253 I C 2.806 178.802 176.117 -0.202 0.000 1.096 253 I CA 0.481 61.758 61.300 -0.037 0.000 1.408 253 I CB -1.925 36.075 38.000 -0.001 0.000 1.092 253 I HN 0.470 nan 8.210 nan 0.000 0.423 254 C N 2.321 121.266 119.300 -0.591 0.000 2.385 254 C HA -0.199 4.265 4.460 0.006 0.000 0.275 254 C C 2.281 177.100 174.990 -0.286 0.000 1.207 254 C CA 1.420 60.069 59.018 -0.615 0.000 1.760 254 C CB -1.140 25.965 27.740 -1.059 0.000 2.051 254 C HN 0.513 nan 8.230 nan 0.000 0.467 255 N N 0.677 119.231 118.700 -0.243 0.000 2.236 255 N HA 0.049 4.793 4.740 0.006 0.000 0.196 255 N C -0.036 175.374 175.510 -0.167 0.000 1.114 255 N CA 0.028 52.976 53.050 -0.171 0.000 0.859 255 N CB -0.541 37.851 38.487 -0.159 0.000 0.982 255 N HN 0.611 nan 8.380 nan 0.000 0.493 256 N N 2.496 121.101 118.700 -0.158 0.000 2.458 256 N HA -0.054 4.689 4.740 0.006 0.000 0.258 256 N C 1.271 176.555 175.510 -0.377 0.000 1.219 256 N CA 0.202 53.070 53.050 -0.304 0.000 0.902 256 N CB 1.083 39.380 38.487 -0.316 0.000 1.076 256 N HN 0.233 nan 8.380 nan 0.000 0.455 257 K N 2.966 123.044 120.400 -0.537 0.000 2.103 257 K HA -0.159 4.164 4.320 0.006 0.000 0.207 257 K C 1.590 177.995 176.600 -0.325 0.000 1.048 257 K CA 1.371 57.400 56.287 -0.430 0.000 0.930 257 K CB -0.351 31.854 32.500 -0.491 0.000 0.716 257 K HN 0.621 nan 8.250 nan 0.000 0.444 258 W N 0.267 121.253 121.300 -0.525 0.000 2.341 258 W HA -0.106 4.558 4.660 0.005 0.000 0.283 258 W C 0.771 176.926 176.519 -0.607 0.000 1.215 258 W CA -0.344 56.559 57.345 -0.738 0.000 1.211 258 W CB -0.143 28.495 29.460 -1.370 0.000 1.131 258 W HN 0.013 nan 8.180 nan 0.000 0.552 259 F N -0.806 119.173 119.950 0.049 0.000 2.668 259 F HA 0.208 4.738 4.527 0.006 0.000 0.301 259 F C 1.676 177.460 175.800 -0.027 0.000 1.106 259 F CA -0.422 57.571 58.000 -0.011 0.000 1.289 259 F CB -1.068 37.884 39.000 -0.080 0.000 1.006 259 F HN -0.314 nan 8.300 nan 0.000 0.535 260 T N -0.836 113.774 114.554 0.093 0.000 2.778 260 T HA -0.229 4.124 4.350 0.006 0.000 0.269 260 T C 1.453 176.194 174.700 0.068 0.000 1.050 260 T CA 1.946 64.076 62.100 0.049 0.000 1.137 260 T CB -0.085 68.791 68.868 0.012 0.000 0.860 260 T HN 0.119 nan 8.240 nan 0.000 0.468 261 D N 0.774 121.230 120.400 0.094 0.000 2.368 261 D HA 0.129 4.772 4.640 0.006 0.000 0.218 261 D C -0.185 176.175 176.300 0.100 0.000 1.112 261 D CA 0.103 54.154 54.000 0.085 0.000 0.834 261 D CB 0.227 41.072 40.800 0.074 0.000 0.953 261 D HN 0.257 nan 8.370 nan 0.000 0.505 262 T N -0.267 114.364 114.554 0.128 0.000 2.859 262 T HA 0.318 4.672 4.350 0.006 0.000 0.281 262 T C 0.072 174.806 174.700 0.057 0.000 1.005 262 T CA -0.495 61.660 62.100 0.092 0.000 1.025 262 T CB 1.748 70.675 68.868 0.099 0.000 0.977 262 T HN -0.244 nan 8.240 nan 0.000 0.458 263 S N 3.228 118.948 115.700 0.034 0.000 2.414 263 S HA 0.221 4.694 4.470 0.006 0.000 0.290 263 S C 0.365 174.997 174.600 0.053 0.000 1.160 263 S CA -0.606 57.637 58.200 0.072 0.000 1.069 263 S CB -0.339 62.859 63.200 -0.003 0.000 1.012 263 S HN 0.415 nan 8.310 nan 0.000 0.510 264 I N 5.205 125.836 120.570 0.102 0.000 2.363 264 I HA 0.253 4.427 4.170 0.006 0.000 0.292 264 I C 0.142 176.362 176.117 0.171 0.000 1.075 264 I CA 0.084 61.420 61.300 0.061 0.000 1.333 264 I CB -0.209 37.798 38.000 0.010 0.000 1.415 264 I HN 0.495 nan 8.210 nan 0.000 0.502 265 I N 7.193 127.825 120.570 0.103 0.000 2.433 265 I HA 0.296 4.470 4.170 0.006 0.000 0.292 265 I C -0.562 175.617 176.117 0.103 0.000 1.001 265 I CA -0.904 60.472 61.300 0.128 0.000 1.119 265 I CB 2.304 40.304 38.000 -0.000 0.000 1.289 265 I HN 0.269 nan 8.210 nan 0.000 0.438 266 L N 7.374 128.687 121.223 0.150 0.000 2.316 266 L HA 0.522 4.865 4.340 0.006 0.000 0.280 266 L C -1.305 175.671 176.870 0.176 0.000 1.006 266 L CA -0.117 54.762 54.840 0.065 0.000 0.836 266 L CB 0.618 42.583 42.059 -0.157 0.000 1.221 266 L HN 0.215 nan 8.230 nan 0.000 0.418 267 F N 5.925 125.804 119.950 -0.118 0.000 2.390 267 F HA 0.363 4.893 4.527 0.005 0.000 0.361 267 F C 0.143 175.793 175.800 -0.249 0.000 1.124 267 F CA -0.886 57.025 58.000 -0.147 0.000 1.149 267 F CB 0.794 39.738 39.000 -0.095 0.000 1.160 267 F HN 0.271 nan 8.300 nan 0.000 0.501 268 L N 4.769 125.846 121.223 -0.243 0.000 2.334 268 L HA 0.222 4.566 4.340 0.006 0.000 0.286 268 L C 0.290 177.091 176.870 -0.115 0.000 1.108 268 L CA -0.280 54.367 54.840 -0.322 0.000 0.875 268 L CB -0.001 41.661 42.059 -0.662 0.000 1.246 268 L HN 0.500 nan 8.230 nan 0.000 0.439 269 N N 2.398 121.074 118.700 -0.041 0.000 2.530 269 N HA 0.269 5.012 4.740 0.006 0.000 0.283 269 N C -0.165 175.386 175.510 0.067 0.000 1.238 269 N CA -0.573 52.493 53.050 0.027 0.000 0.971 269 N CB 0.835 39.355 38.487 0.056 0.000 1.195 269 N HN 0.317 nan 8.380 nan 0.000 0.583 270 K N -0.658 119.792 120.400 0.084 0.000 3.077 270 K HA -0.243 4.080 4.320 0.006 0.000 0.264 270 K C 0.602 177.315 176.600 0.187 0.000 1.008 270 K CA 0.944 57.300 56.287 0.115 0.000 0.740 270 K CB -1.005 31.564 32.500 0.114 0.000 1.273 270 K HN 0.663 nan 8.250 nan 0.000 0.477 271 K N 0.073 120.596 120.400 0.204 0.000 2.148 271 K HA -0.196 4.127 4.320 0.006 0.000 0.204 271 K C 1.398 178.148 176.600 0.251 0.000 1.050 271 K CA 1.813 58.303 56.287 0.337 0.000 0.942 271 K CB -0.045 32.687 32.500 0.387 0.000 0.724 271 K HN 0.379 nan 8.250 nan 0.000 0.446 272 D N 2.211 122.685 120.400 0.123 0.000 2.117 272 D HA -0.210 4.434 4.640 0.006 0.000 0.197 272 D C 2.103 178.437 176.300 0.057 0.000 0.987 272 D CA 1.128 55.147 54.000 0.032 0.000 0.829 272 D CB -0.526 40.286 40.800 0.020 0.000 0.961 272 D HN 0.345 nan 8.370 nan 0.000 0.460 273 L N -0.956 120.338 121.223 0.119 0.000 2.093 273 L HA -0.050 4.294 4.340 0.006 0.000 0.208 273 L C 2.593 179.580 176.870 0.196 0.000 1.085 273 L CA 0.804 55.724 54.840 0.134 0.000 0.755 273 L CB -0.494 41.648 42.059 0.138 0.000 0.904 273 L HN -0.052 nan 8.230 nan 0.000 0.435 274 F N 1.063 121.088 119.950 0.124 0.000 2.113 274 F HA -0.217 4.313 4.527 0.005 0.000 0.297 274 F C 2.524 178.406 175.800 0.136 0.000 1.103 274 F CA 1.769 59.886 58.000 0.195 0.000 1.248 274 F CB -0.205 38.945 39.000 0.249 0.000 0.999 274 F HN 0.061 nan 8.300 nan 0.000 0.475 275 E N 0.072 120.262 120.200 -0.016 0.000 2.097 275 E HA -0.239 4.115 4.350 0.006 0.000 0.196 275 E C 1.912 178.376 176.600 -0.226 0.000 1.000 275 E CA 1.862 58.056 56.400 -0.343 0.000 0.804 275 E CB -0.086 29.243 29.700 -0.618 0.000 0.740 275 E HN 0.434 nan 8.360 nan 0.000 0.454 276 E N -0.398 119.733 120.200 -0.116 0.000 2.478 276 E HA 0.026 4.379 4.350 0.006 0.000 0.194 276 E C 1.545 178.121 176.600 -0.040 0.000 1.045 276 E CA 0.061 56.423 56.400 -0.064 0.000 0.868 276 E CB 0.201 29.891 29.700 -0.016 0.000 0.885 276 E HN 0.252 nan 8.360 nan 0.000 0.505 277 K N -0.033 120.344 120.400 -0.038 0.000 2.044 277 K HA 0.082 4.405 4.320 0.006 0.000 0.204 277 K C 2.154 178.748 176.600 -0.011 0.000 1.045 277 K CA 0.826 57.119 56.287 0.010 0.000 0.951 277 K CB -0.223 32.359 32.500 0.137 0.000 0.738 277 K HN 0.174 nan 8.250 nan 0.000 0.443 278 I N 2.262 122.734 120.570 -0.163 0.000 2.361 278 I HA -0.249 3.925 4.170 0.006 0.000 0.251 278 I C 1.583 177.659 176.117 -0.068 0.000 1.133 278 I CA 1.626 62.807 61.300 -0.199 0.000 1.413 278 I CB 0.029 37.671 38.000 -0.596 0.000 1.073 278 I HN 0.042 nan 8.210 nan 0.000 0.424 279 K N -0.143 120.220 120.400 -0.062 0.000 2.288 279 K HA -0.089 4.234 4.320 0.006 0.000 0.201 279 K C 1.904 178.503 176.600 -0.001 0.000 1.048 279 K CA 0.922 57.195 56.287 -0.024 0.000 0.956 279 K CB 0.032 32.516 32.500 -0.028 0.000 0.746 279 K HN 0.346 nan 8.250 nan 0.000 0.461 280 K N -0.102 120.299 120.400 0.003 0.000 2.128 280 K HA 0.045 4.368 4.320 0.006 0.000 0.202 280 K C 0.850 177.467 176.600 0.029 0.000 1.050 280 K CA 0.437 56.729 56.287 0.007 0.000 0.966 280 K CB 0.409 32.903 32.500 -0.010 0.000 0.759 280 K HN -0.137 nan 8.250 nan 0.000 0.454 281 S N 1.836 117.580 115.700 0.073 0.000 2.605 281 S HA 0.338 4.812 4.470 0.006 0.000 0.308 281 S C -2.784 171.963 174.600 0.245 0.000 1.113 281 S CA -2.033 56.234 58.200 0.113 0.000 1.049 281 S CB 1.188 64.415 63.200 0.044 0.000 1.001 281 S HN -0.120 nan 8.310 nan 0.000 0.480 282 P HA 0.175 nan 4.420 nan 0.000 0.278 282 P C 0.709 178.218 177.300 0.348 0.000 1.238 282 P CA -0.615 62.620 63.100 0.225 0.000 0.794 282 P CB 0.783 32.575 31.700 0.153 0.000 0.955 283 L N 3.210 124.592 121.223 0.264 0.000 2.362 283 L HA -0.092 4.251 4.340 0.006 0.000 0.219 283 L C 2.094 179.140 176.870 0.293 0.000 1.134 283 L CA 2.227 57.193 54.840 0.211 0.000 0.807 283 L CB -1.711 40.275 42.059 -0.122 0.000 0.927 283 L HN 0.461 nan 8.230 nan 0.000 0.447 284 T N -3.437 111.290 114.554 0.289 0.000 2.897 284 T HA -0.203 4.151 4.350 0.006 0.000 0.271 284 T C 1.993 176.807 174.700 0.190 0.000 1.084 284 T CA 1.479 63.728 62.100 0.248 0.000 1.123 284 T CB -0.749 68.233 68.868 0.190 0.000 0.865 284 T HN 0.388 nan 8.240 nan 0.000 0.496 285 I N 0.495 121.175 120.570 0.183 0.000 2.151 285 I HA -0.221 3.952 4.170 0.006 0.000 0.243 285 I C 2.931 179.098 176.117 0.083 0.000 1.080 285 I CA 1.395 62.767 61.300 0.121 0.000 1.339 285 I CB -0.491 37.568 38.000 0.098 0.000 1.039 285 I HN 0.444 nan 8.210 nan 0.000 0.409 286 C N -0.656 118.691 119.300 0.079 0.000 2.504 286 C HA 0.006 4.469 4.460 0.006 0.000 0.279 286 C C 0.570 175.318 174.990 -0.403 0.000 1.358 286 C CA -0.021 58.860 59.018 -0.227 0.000 1.747 286 C CB -0.562 27.029 27.740 -0.248 0.000 2.037 286 C HN 0.388 nan 8.230 nan 0.000 0.503 287 Y N 0.437 120.829 120.300 0.155 0.000 2.609 287 Y HA 0.336 4.889 4.550 0.006 0.000 0.350 287 Y C -1.864 174.149 175.900 0.188 0.000 1.050 287 Y CA -1.931 56.287 58.100 0.197 0.000 1.290 287 Y CB 0.388 38.978 38.460 0.218 0.000 1.094 287 Y HN 0.081 nan 8.280 nan 0.000 0.583 288 P HA -0.198 nan 4.420 nan 0.000 0.217 288 P C 1.648 179.066 177.300 0.196 0.000 1.148 288 P CA 2.332 65.549 63.100 0.195 0.000 0.828 288 P CB 0.346 32.131 31.700 0.141 0.000 0.783 289 E N -1.095 119.247 120.200 0.236 0.000 2.267 289 E HA -0.208 4.146 4.350 0.006 0.000 0.197 289 E C 0.656 177.367 176.600 0.185 0.000 0.998 289 E CA 0.468 56.990 56.400 0.204 0.000 0.830 289 E CB -1.615 28.230 29.700 0.242 0.000 0.751 289 E HN 0.296 nan 8.360 nan 0.000 0.491 290 Y N 0.743 121.054 120.300 0.019 0.000 2.677 290 Y HA 0.350 4.903 4.550 0.006 0.000 0.335 290 Y C 1.442 177.260 175.900 -0.137 0.000 1.162 290 Y CA -0.627 57.363 58.100 -0.184 0.000 1.483 290 Y CB 0.596 38.909 38.460 -0.246 0.000 1.209 290 Y HN 0.066 nan 8.280 nan 0.000 0.528 291 A N 4.694 127.263 122.820 -0.418 0.000 2.267 291 A HA 0.351 4.674 4.320 0.006 0.000 0.213 291 A C 1.226 178.436 177.584 -0.623 0.000 1.192 291 A CA 0.451 52.254 52.037 -0.391 0.000 0.851 291 A CB -0.555 18.334 19.000 -0.184 0.000 0.881 291 A HN 0.848 nan 8.150 nan 0.000 0.494 292 G N 0.050 108.096 108.800 -1.256 0.000 2.547 292 G HA2 0.423 4.386 3.960 0.006 0.000 0.291 292 G HA3 0.423 4.386 3.960 0.006 0.000 0.291 292 G C 0.312 174.730 174.900 -0.803 0.000 1.211 292 G CA 0.357 44.895 45.100 -0.937 0.000 0.950 292 G HN 0.613 nan 8.290 nan 0.000 0.504 293 S N -0.290 115.237 115.700 -0.289 0.000 2.576 293 S HA 0.097 4.570 4.470 0.006 0.000 0.276 293 S C 0.375 175.001 174.600 0.043 0.000 1.339 293 S CA -0.713 57.420 58.200 -0.112 0.000 1.039 293 S CB 0.857 64.026 63.200 -0.051 0.000 0.902 293 S HN 0.475 nan 8.310 nan 0.000 0.516 294 N N 2.978 121.709 118.700 0.052 0.000 3.243 294 N HA 0.098 4.842 4.740 0.006 0.000 0.310 294 N C -0.133 175.392 175.510 0.025 0.000 1.313 294 N CA 0.096 53.200 53.050 0.089 0.000 1.204 294 N CB -0.123 38.406 38.487 0.070 0.000 1.483 294 N HN 0.842 nan 8.380 nan 0.000 0.553 295 T N -3.357 111.222 114.554 0.042 0.000 2.912 295 T HA 0.156 4.510 4.350 0.006 0.000 0.288 295 T C 1.099 175.836 174.700 0.061 0.000 1.030 295 T CA -0.794 61.325 62.100 0.032 0.000 1.020 295 T CB 1.691 70.581 68.868 0.038 0.000 1.056 295 T HN 0.156 nan 8.240 nan 0.000 0.480 296 Y N 1.844 122.099 120.300 -0.074 0.000 2.081 296 Y HA -0.165 4.389 4.550 0.006 0.000 0.280 296 Y C 2.042 178.014 175.900 0.119 0.000 1.163 296 Y CA 2.116 60.200 58.100 -0.026 0.000 1.135 296 Y CB -0.476 37.963 38.460 -0.035 0.000 0.970 296 Y HN 0.806 nan 8.280 nan 0.000 0.498 297 E N 0.113 120.179 120.200 -0.223 0.000 2.028 297 E HA -0.144 4.209 4.350 0.006 0.000 0.190 297 E C 2.259 178.749 176.600 -0.182 0.000 0.984 297 E CA 1.370 57.538 56.400 -0.385 0.000 0.800 297 E CB -0.393 29.171 29.700 -0.226 0.000 0.758 297 E HN 0.668 nan 8.360 nan 0.000 0.448 298 E N 0.444 120.621 120.200 -0.038 0.000 2.077 298 E HA -0.188 4.165 4.350 0.006 0.000 0.193 298 E C 1.918 178.590 176.600 0.119 0.000 0.989 298 E CA 1.096 57.525 56.400 0.048 0.000 0.800 298 E CB -0.097 29.652 29.700 0.081 0.000 0.746 298 E HN 0.240 nan 8.360 nan 0.000 0.452 299 A N 0.924 123.828 122.820 0.141 0.000 1.969 299 A HA 0.014 4.337 4.320 0.006 0.000 0.218 299 A C 2.325 179.985 177.584 0.127 0.000 1.169 299 A CA 1.467 53.581 52.037 0.127 0.000 0.635 299 A CB -0.533 18.582 19.000 0.191 0.000 0.810 299 A HN 0.407 nan 8.150 nan 0.000 0.445 300 A N -0.156 122.719 122.820 0.092 0.000 1.929 300 A HA 0.263 4.587 4.320 0.006 0.000 0.216 300 A C 2.426 180.023 177.584 0.022 0.000 1.176 300 A CA 1.661 53.645 52.037 -0.089 0.000 0.628 300 A CB -0.839 17.943 19.000 -0.363 0.000 0.816 300 A HN 0.977 nan 8.150 nan 0.000 0.444 301 A N -1.820 120.991 122.820 -0.016 0.000 2.015 301 A HA -0.062 4.261 4.320 0.006 0.000 0.219 301 A C 2.068 179.690 177.584 0.062 0.000 1.163 301 A CA 1.562 53.628 52.037 0.048 0.000 0.646 301 A CB -0.621 18.387 19.000 0.014 0.000 0.806 301 A HN 0.671 nan 8.150 nan 0.000 0.448 302 Y N 0.114 120.365 120.300 -0.081 0.000 2.206 302 Y HA -0.036 4.518 4.550 0.006 0.000 0.292 302 Y C 2.014 177.767 175.900 -0.245 0.000 1.123 302 Y CA 1.316 59.314 58.100 -0.171 0.000 1.142 302 Y CB -0.197 38.095 38.460 -0.280 0.000 1.006 302 Y HN 0.234 nan 8.280 nan 0.000 0.518 303 I N 0.380 120.892 120.570 -0.097 0.000 2.087 303 I HA -0.465 3.709 4.170 0.006 0.000 0.240 303 I C 2.616 178.734 176.117 0.002 0.000 1.054 303 I CA 2.108 63.372 61.300 -0.060 0.000 1.311 303 I CB -0.683 37.335 38.000 0.030 0.000 1.024 303 I HN 0.341 nan 8.210 nan 0.000 0.402 304 Q N 0.270 120.073 119.800 0.005 0.000 2.118 304 Q HA -0.306 4.037 4.340 0.006 0.000 0.211 304 Q C 2.497 178.463 176.000 -0.058 0.000 0.998 304 Q CA 2.801 58.584 55.803 -0.034 0.000 0.872 304 Q CB -0.226 28.531 28.738 0.031 0.000 0.925 304 Q HN 0.626 nan 8.270 nan 0.000 0.414 305 C N 0.684 119.904 119.300 -0.133 0.000 2.425 305 C HA -0.102 4.362 4.460 0.006 0.000 0.277 305 C C 2.684 177.549 174.990 -0.208 0.000 1.280 305 C CA 0.478 59.391 59.018 -0.176 0.000 1.744 305 C CB -0.820 26.774 27.740 -0.243 0.000 1.989 305 C HN 0.590 nan 8.230 nan 0.000 0.491 306 Q N 0.083 119.696 119.800 -0.312 0.000 2.020 306 Q HA -0.124 4.219 4.340 0.006 0.000 0.202 306 Q C 2.013 177.903 176.000 -0.184 0.000 0.982 306 Q CA 1.723 57.344 55.803 -0.304 0.000 0.838 306 Q CB -0.714 27.774 28.738 -0.416 0.000 0.899 306 Q HN 0.698 nan 8.270 nan 0.000 0.423 307 F N 1.557 121.418 119.950 -0.149 0.000 2.046 307 F HA -0.202 4.328 4.527 0.005 0.000 0.297 307 F C 2.438 178.197 175.800 -0.068 0.000 1.123 307 F CA 1.498 59.385 58.000 -0.188 0.000 1.199 307 F CB -0.319 38.390 39.000 -0.485 0.000 0.972 307 F HN 0.179 nan 8.300 nan 0.000 0.474 308 E N -0.205 120.044 120.200 0.082 0.000 2.209 308 E HA -0.224 4.130 4.350 0.006 0.000 0.196 308 E C 1.557 178.189 176.600 0.053 0.000 0.993 308 E CA 1.205 57.647 56.400 0.070 0.000 0.819 308 E CB -0.224 29.465 29.700 -0.018 0.000 0.745 308 E HN 0.376 nan 8.360 nan 0.000 0.477 309 D N 0.334 120.738 120.400 0.005 0.000 2.310 309 D HA -0.091 4.553 4.640 0.006 0.000 0.212 309 D C 1.739 178.046 176.300 0.013 0.000 0.965 309 D CA 0.548 54.539 54.000 -0.015 0.000 0.879 309 D CB 0.046 40.811 40.800 -0.058 0.000 0.921 309 D HN 0.230 nan 8.370 nan 0.000 0.510 310 L N 0.113 121.378 121.223 0.070 0.000 2.376 310 L HA -0.060 4.283 4.340 0.006 0.000 0.219 310 L C 0.987 177.865 176.870 0.014 0.000 1.133 310 L CA -0.021 54.861 54.840 0.069 0.000 0.816 310 L CB -0.539 41.628 42.059 0.180 0.000 0.933 310 L HN -0.097 nan 8.230 nan 0.000 0.449 311 N N 1.443 120.161 118.700 0.030 0.000 2.440 311 N HA -0.055 4.689 4.740 0.006 0.000 0.265 311 N C 0.639 176.122 175.510 -0.046 0.000 1.239 311 N CA 0.655 53.685 53.050 -0.033 0.000 0.909 311 N CB 0.747 39.226 38.487 -0.014 0.000 1.066 311 N HN 0.099 nan 8.380 nan 0.000 0.474 312 K N 2.162 122.522 120.400 -0.067 0.000 2.361 312 K HA 0.126 4.450 4.320 0.006 0.000 0.194 312 K C -0.278 176.290 176.600 -0.054 0.000 1.032 312 K CA 0.440 56.692 56.287 -0.059 0.000 1.048 312 K CB 0.422 32.881 32.500 -0.068 0.000 0.842 312 K HN 0.455 nan 8.250 nan 0.000 0.526 313 R N 0.700 121.165 120.500 -0.058 0.000 2.564 313 R HA 0.229 4.572 4.340 0.006 0.000 0.282 313 R C -0.042 176.229 176.300 -0.049 0.000 1.573 313 R CA -0.278 55.793 56.100 -0.049 0.000 1.588 313 R CB 0.413 30.684 30.300 -0.049 0.000 1.154 313 R HN -0.102 nan 8.270 nan 0.000 0.606 314 K N 0.377 120.750 120.400 -0.045 0.000 2.217 314 K HA -0.064 4.260 4.320 0.006 0.000 0.202 314 K C 0.398 176.970 176.600 -0.046 0.000 1.051 314 K CA 0.970 57.228 56.287 -0.048 0.000 0.952 314 K CB 0.218 32.693 32.500 -0.043 0.000 0.736 314 K HN 0.315 nan 8.250 nan 0.000 0.453 315 D N 0.317 120.695 120.400 -0.037 0.000 2.144 315 D HA -0.135 4.508 4.640 0.006 0.000 0.199 315 D C 1.947 178.229 176.300 -0.029 0.000 0.984 315 D CA 1.793 55.775 54.000 -0.030 0.000 0.834 315 D CB -0.076 40.709 40.800 -0.025 0.000 0.955 315 D HN 0.369 nan 8.370 nan 0.000 0.465 316 T N -3.763 110.773 114.554 -0.031 0.000 2.971 316 T HA 0.207 4.560 4.350 0.006 0.000 0.252 316 T C 0.643 175.326 174.700 -0.027 0.000 1.022 316 T CA -0.289 61.797 62.100 -0.024 0.000 0.980 316 T CB 0.743 69.599 68.868 -0.019 0.000 1.044 316 T HN -0.202 nan 8.240 nan 0.000 0.501 317 K N 1.280 121.653 120.400 -0.045 0.000 2.316 317 K HA 0.595 4.919 4.320 0.006 0.000 0.251 317 K C -1.519 175.017 176.600 -0.107 0.000 0.934 317 K CA -0.586 55.668 56.287 -0.056 0.000 0.802 317 K CB 2.150 34.618 32.500 -0.054 0.000 1.171 317 K HN 0.222 nan 8.250 nan 0.000 0.426 318 E N 4.481 124.578 120.200 -0.172 0.000 2.185 318 E HA 0.297 4.651 4.350 0.006 0.000 0.261 318 E C -0.711 175.613 176.600 -0.460 0.000 0.879 318 E CA -0.722 55.458 56.400 -0.366 0.000 0.756 318 E CB 0.768 30.138 29.700 -0.549 0.000 1.152 318 E HN 0.458 nan 8.360 nan 0.000 0.416 319 I N 5.172 125.560 120.570 -0.304 0.000 2.379 319 I HA 0.075 4.249 4.170 0.006 0.000 0.290 319 I C -0.479 175.456 176.117 -0.303 0.000 1.063 319 I CA -0.193 61.003 61.300 -0.173 0.000 1.351 319 I CB -0.359 37.642 38.000 0.001 0.000 1.410 319 I HN 0.538 nan 8.210 nan 0.000 0.505 320 Y N 4.797 125.085 120.300 -0.019 0.000 2.452 320 Y HA 0.215 4.768 4.550 0.006 0.000 0.348 320 Y C 1.056 176.882 175.900 -0.123 0.000 0.985 320 Y CA -0.155 57.904 58.100 -0.068 0.000 1.214 320 Y CB 0.514 38.975 38.460 0.003 0.000 1.136 320 Y HN 0.421 nan 8.280 nan 0.000 0.523 321 T N 4.390 118.832 114.554 -0.187 0.000 2.867 321 T HA 0.397 4.751 4.350 0.006 0.000 0.282 321 T C -0.727 173.641 174.700 -0.553 0.000 1.000 321 T CA -0.726 61.201 62.100 -0.288 0.000 1.042 321 T CB 0.391 69.077 68.868 -0.303 0.000 0.973 321 T HN 0.504 nan 8.240 nan 0.000 0.465 322 H N 1.688 120.635 119.070 -0.204 0.000 2.877 322 H HA 0.259 4.818 4.556 0.006 0.000 0.347 322 H C -1.128 173.965 175.328 -0.390 0.000 1.042 322 H CA -0.617 55.301 56.048 -0.216 0.000 1.276 322 H CB 1.065 30.682 29.762 -0.241 0.000 1.681 322 H HN 0.485 nan 8.280 nan 0.000 0.521 323 F N 2.470 122.417 119.950 -0.006 0.000 2.445 323 F HA 0.231 4.761 4.527 0.005 0.000 0.359 323 F C 1.176 176.942 175.800 -0.057 0.000 1.101 323 F CA -0.191 57.786 58.000 -0.038 0.000 1.177 323 F CB 1.097 40.091 39.000 -0.010 0.000 1.110 323 F HN 0.341 nan 8.300 nan 0.000 0.522 324 T N 0.092 114.652 114.554 0.009 0.000 2.893 324 T HA 0.460 4.814 4.350 0.006 0.000 0.291 324 T C -1.050 173.660 174.700 0.017 0.000 1.028 324 T CA -0.983 61.070 62.100 -0.079 0.000 0.995 324 T CB 1.488 70.144 68.868 -0.353 0.000 1.051 324 T HN 0.713 nan 8.240 nan 0.000 0.470 325 C N 3.167 122.479 119.300 0.020 0.000 2.258 325 C HA 0.786 5.249 4.460 0.006 0.000 0.321 325 C C 1.877 176.874 174.990 0.012 0.000 1.168 325 C CA -0.043 58.994 59.018 0.031 0.000 1.531 325 C CB -1.252 26.510 27.740 0.036 0.000 2.095 325 C HN 1.138 nan 8.230 nan 0.000 0.449 326 A N 3.953 126.785 122.820 0.021 0.000 1.940 326 A HA -0.138 4.186 4.320 0.006 0.000 0.219 326 A C 2.143 179.733 177.584 0.010 0.000 1.176 326 A CA 2.579 54.636 52.037 0.034 0.000 0.631 326 A CB -0.813 18.221 19.000 0.057 0.000 0.814 326 A HN 1.187 nan 8.150 nan 0.000 0.446 327 T N -2.616 111.928 114.554 -0.016 0.000 3.148 327 T HA 0.049 4.402 4.350 0.006 0.000 0.253 327 T C 0.372 175.047 174.700 -0.042 0.000 1.134 327 T CA 0.636 62.705 62.100 -0.052 0.000 1.051 327 T CB -0.161 68.641 68.868 -0.110 0.000 0.959 327 T HN 0.325 nan 8.240 nan 0.000 0.525 328 D N 1.376 121.766 120.400 -0.017 0.000 2.467 328 D HA 0.268 4.911 4.640 0.006 0.000 0.220 328 D C 0.999 177.301 176.300 0.004 0.000 1.103 328 D CA -0.241 53.755 54.000 -0.007 0.000 0.886 328 D CB 1.220 42.022 40.800 0.003 0.000 1.025 328 D HN -0.009 nan 8.370 nan 0.000 0.514 329 T N 1.643 116.196 114.554 -0.001 0.000 2.607 329 T HA -0.234 4.119 4.350 0.006 0.000 0.267 329 T C 1.880 176.590 174.700 0.016 0.000 1.049 329 T CA 1.636 63.737 62.100 0.001 0.000 1.162 329 T CB -0.080 68.784 68.868 -0.006 0.000 0.863 329 T HN 0.303 nan 8.240 nan 0.000 0.424 330 K N 1.450 121.861 120.400 0.018 0.000 2.077 330 K HA -0.207 4.117 4.320 0.006 0.000 0.213 330 K C 2.268 178.908 176.600 0.068 0.000 1.051 330 K CA 1.956 58.262 56.287 0.033 0.000 0.929 330 K CB -1.073 31.437 32.500 0.016 0.000 0.715 330 K HN 0.612 nan 8.250 nan 0.000 0.451 331 N N -0.279 118.457 118.700 0.059 0.000 2.120 331 N HA -0.126 4.617 4.740 0.006 0.000 0.188 331 N C 1.714 177.289 175.510 0.108 0.000 1.024 331 N CA 1.921 55.029 53.050 0.096 0.000 0.852 331 N CB -0.137 38.384 38.487 0.058 0.000 1.003 331 N HN 0.255 nan 8.380 nan 0.000 0.424 332 V N 1.329 121.279 119.914 0.060 0.000 2.626 332 V HA -0.157 3.966 4.120 0.006 0.000 0.252 332 V C 2.578 178.741 176.094 0.114 0.000 1.067 332 V CA 1.382 63.723 62.300 0.068 0.000 1.081 332 V CB -0.592 31.274 31.823 0.072 0.000 0.686 332 V HN 0.410 nan 8.190 nan 0.000 0.468 333 Q N -0.486 119.367 119.800 0.088 0.000 2.079 333 Q HA -0.218 4.126 4.340 0.006 0.000 0.200 333 Q C 2.174 178.246 176.000 0.120 0.000 0.974 333 Q CA 2.022 57.873 55.803 0.082 0.000 0.840 333 Q CB -0.156 28.615 28.738 0.054 0.000 0.898 333 Q HN 0.659 nan 8.270 nan 0.000 0.430 334 F N 0.093 120.046 119.950 0.004 0.000 2.146 334 F HA -0.138 4.392 4.527 0.006 0.000 0.298 334 F C 1.767 177.542 175.800 -0.041 0.000 1.096 334 F CA 1.022 59.018 58.000 -0.007 0.000 1.275 334 F CB -0.246 38.750 39.000 -0.006 0.000 1.008 334 F HN -0.124 nan 8.300 nan 0.000 0.480 335 V N -0.132 119.627 119.914 -0.258 0.000 2.427 335 V HA -0.278 3.846 4.120 0.006 0.000 0.248 335 V C 2.205 178.025 176.094 -0.457 0.000 1.051 335 V CA 1.930 63.908 62.300 -0.536 0.000 1.048 335 V CB -0.915 30.612 31.823 -0.493 0.000 0.666 335 V HN 0.370 nan 8.190 nan 0.000 0.456 336 F N 0.288 120.088 119.950 -0.250 0.000 2.325 336 F HA -0.105 4.426 4.527 0.006 0.000 0.299 336 F C 2.268 177.959 175.800 -0.181 0.000 1.090 336 F CA 1.316 59.220 58.000 -0.161 0.000 1.392 336 F CB -0.054 38.887 39.000 -0.099 0.000 1.053 336 F HN 0.218 nan 8.300 nan 0.000 0.521 337 D N -0.113 120.254 120.400 -0.056 0.000 2.117 337 D HA -0.151 4.493 4.640 0.006 0.000 0.198 337 D C 2.330 178.518 176.300 -0.187 0.000 0.982 337 D CA 1.354 55.297 54.000 -0.095 0.000 0.828 337 D CB -0.184 40.561 40.800 -0.092 0.000 0.967 337 D HN 0.305 nan 8.370 nan 0.000 0.464 338 A N 0.701 123.310 122.820 -0.351 0.000 1.969 338 A HA -0.090 4.234 4.320 0.006 0.000 0.218 338 A C 2.511 179.949 177.584 -0.244 0.000 1.169 338 A CA 0.829 52.683 52.037 -0.305 0.000 0.635 338 A CB -0.553 18.213 19.000 -0.390 0.000 0.810 338 A HN 0.102 nan 8.150 nan 0.000 0.445 339 V N -0.546 119.164 119.914 -0.340 0.000 2.244 339 V HA -0.215 3.908 4.120 0.006 0.000 0.244 339 V C 2.744 178.701 176.094 -0.230 0.000 1.042 339 V CA 2.502 64.610 62.300 -0.321 0.000 1.006 339 V CB -1.182 30.330 31.823 -0.519 0.000 0.641 339 V HN 0.584 nan 8.190 nan 0.000 0.446 340 T N -0.150 114.312 114.554 -0.154 0.000 2.649 340 T HA -0.288 4.065 4.350 0.006 0.000 0.268 340 T C 1.609 176.261 174.700 -0.080 0.000 1.036 340 T CA 2.083 64.146 62.100 -0.061 0.000 1.157 340 T CB -0.508 68.370 68.868 0.016 0.000 0.861 340 T HN 0.474 nan 8.240 nan 0.000 0.445 341 D N 0.375 120.720 120.400 -0.092 0.000 2.133 341 D HA -0.077 4.566 4.640 0.006 0.000 0.195 341 D C 2.188 178.419 176.300 -0.114 0.000 0.997 341 D CA 0.687 54.638 54.000 -0.082 0.000 0.840 341 D CB -0.596 40.160 40.800 -0.072 0.000 0.947 341 D HN 0.223 nan 8.370 nan 0.000 0.452 342 V N 0.919 120.718 119.914 -0.191 0.000 2.407 342 V HA -0.179 3.945 4.120 0.006 0.000 0.248 342 V C 2.292 178.251 176.094 -0.224 0.000 1.055 342 V CA 1.027 63.146 62.300 -0.302 0.000 1.049 342 V CB -0.318 31.130 31.823 -0.625 0.000 0.662 342 V HN 0.256 nan 8.190 nan 0.000 0.455 343 I N -0.648 119.821 120.570 -0.169 0.000 3.001 343 I HA -0.126 4.048 4.170 0.006 0.000 0.268 343 I C 1.991 178.076 176.117 -0.053 0.000 1.267 343 I CA 0.715 61.955 61.300 -0.100 0.000 1.472 343 I CB -0.145 37.811 38.000 -0.074 0.000 1.089 343 I HN 0.256 nan 8.210 nan 0.000 0.468 344 I N 1.285 121.824 120.570 -0.052 0.000 2.499 344 I HA -0.137 4.036 4.170 0.006 0.000 0.243 344 I C 3.092 179.195 176.117 -0.024 0.000 1.085 344 I CA 1.225 62.510 61.300 -0.025 0.000 1.422 344 I CB -1.354 36.636 38.000 -0.018 0.000 1.165 344 I HN 0.091 nan 8.210 nan 0.000 0.440 345 K N 1.442 121.820 120.400 -0.036 0.000 2.089 345 K HA -0.205 4.119 4.320 0.006 0.000 0.210 345 K C 1.489 178.082 176.600 -0.011 0.000 1.048 345 K CA 2.243 58.516 56.287 -0.022 0.000 0.926 345 K CB -1.264 31.220 32.500 -0.028 0.000 0.714 345 K HN 0.449 nan 8.250 nan 0.000 0.448 346 N N 0.305 118.989 118.700 -0.026 0.000 2.314 346 N HA 0.058 4.802 4.740 0.006 0.000 0.200 346 N C -0.430 175.084 175.510 0.006 0.000 1.135 346 N CA 0.120 53.170 53.050 -0.000 0.000 0.835 346 N CB 0.724 39.209 38.487 -0.004 0.000 0.989 346 N HN 0.512 nan 8.380 nan 0.000 0.478 347 N N -0.039 118.662 118.700 0.002 0.000 2.620 347 N HA 0.273 5.017 4.740 0.006 0.000 0.277 347 N C -0.706 174.812 175.510 0.013 0.000 1.726 347 N CA 0.065 53.121 53.050 0.011 0.000 0.840 347 N CB 0.863 39.356 38.487 0.010 0.000 1.379 347 N HN 0.011 nan 8.380 nan 0.000 0.506 348 L N 0.000 121.231 121.223 0.013 0.000 2.949 348 L HA 0.000 4.343 4.340 0.006 0.000 0.249 348 L CA 0.000 54.848 54.840 0.013 0.000 0.813 348 L CB 0.000 42.066 42.059 0.011 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502