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 2jk8_1_A DATA FIRST_RESID 12 DATA SEQUENCE EIISPHHYVY PNTTTLKNKY GIKNLNAFLE KCSHDTAKAM INLREESLPE DATA SEQUENCE YFDTAYLCHI HQQLFKNTFE WAGYLRHIPF TFADGTTAAM PEMKRTGWKN DATA SEQUENCE AFAIGDEIQE GLQRLDQTLA EKNNLQGLTR EEFNSEAIEL FNSLNQLHPF DATA SEQUENCE REGNGRTQRL FFENLAKAAG HQLNFSLITK ERMMVASVAV AENGDLEPMQ DATA SEQUENCE HLFEDISNPE KIRLLKEFMH TMKNTGRNVN DRPVMVAKEG ETYTGTYRGA DATA SEQUENCE GLEGFALNVK GAYIIGNIDH LPPEQLKILK PGDKITFTAP K 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.666 176.600 0.110 0.000 1.382 12 E CA 0.000 56.437 56.400 0.061 0.000 0.976 12 E CB 0.000 29.715 29.700 0.026 0.000 0.812 13 I N 0.717 121.343 120.570 0.092 0.000 2.099 13 I HA -0.162 4.008 4.170 -0.000 0.000 0.239 13 I C 1.082 177.278 176.117 0.133 0.000 1.066 13 I CA 1.443 62.806 61.300 0.105 0.000 1.324 13 I CB 0.050 38.075 38.000 0.042 0.000 1.037 13 I HN 0.326 nan 8.210 nan 0.000 0.401 14 I N 0.937 121.544 120.570 0.062 0.000 2.287 14 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 14 I C 0.053 176.155 176.117 -0.025 0.000 1.069 14 I CA 0.088 61.408 61.300 0.034 0.000 1.237 14 I CB 0.626 38.627 38.000 0.001 0.000 1.418 14 I HN 0.053 nan 8.210 nan 0.000 0.481 15 S N 7.200 122.833 115.700 -0.112 0.000 2.548 15 S HA 0.521 4.991 4.470 -0.000 0.000 0.286 15 S C -2.006 172.453 174.600 -0.234 0.000 1.098 15 S CA -1.550 56.488 58.200 -0.271 0.000 0.930 15 S CB 1.992 64.830 63.200 -0.602 0.000 1.070 15 S HN 0.231 nan 8.310 nan 0.000 0.480 16 P HA -0.094 nan 4.420 nan 0.000 0.218 16 P C 1.020 178.354 177.300 0.057 0.000 1.149 16 P CA 1.327 64.468 63.100 0.069 0.000 0.817 16 P CB -0.251 31.493 31.700 0.073 0.000 0.785 17 H N -1.552 117.451 119.070 -0.110 0.000 2.489 17 H HA -0.114 4.441 4.556 -0.000 0.000 0.293 17 H C 1.317 176.628 175.328 -0.028 0.000 1.066 17 H CA 1.452 57.447 56.048 -0.088 0.000 1.305 17 H CB -1.607 28.078 29.762 -0.128 0.000 1.386 17 H HN 0.327 nan 8.280 nan 0.000 0.551 18 H N -1.375 117.445 119.070 -0.417 0.000 2.556 18 H HA -0.013 4.543 4.556 -0.000 0.000 0.268 18 H C 0.700 175.863 175.328 -0.274 0.000 0.996 18 H CA 0.229 56.033 56.048 -0.407 0.000 1.157 18 H CB 0.149 29.681 29.762 -0.384 0.000 1.355 18 H HN 0.389 nan 8.280 nan 0.000 0.597 19 Y N -0.101 120.183 120.300 -0.027 0.000 2.457 19 Y HA 0.035 4.585 4.550 -0.000 0.000 0.292 19 Y C 0.923 176.740 175.900 -0.138 0.000 1.125 19 Y CA 0.301 58.388 58.100 -0.022 0.000 1.254 19 Y CB 0.610 39.029 38.460 -0.068 0.000 1.012 19 Y HN 0.024 nan 8.280 nan 0.000 0.555 20 V N -0.760 119.160 119.914 0.009 0.000 2.815 20 V HA 0.325 4.445 4.120 -0.000 0.000 0.314 20 V C -1.080 174.956 176.094 -0.098 0.000 1.064 20 V CA -1.320 60.951 62.300 -0.048 0.000 0.952 20 V CB 1.119 32.980 31.823 0.063 0.000 1.020 20 V HN -0.025 nan 8.190 nan 0.000 0.439 21 Y N 5.167 125.463 120.300 -0.007 0.000 2.511 21 Y HA 0.278 4.828 4.550 -0.000 0.000 0.332 21 Y C -1.797 174.121 175.900 0.030 0.000 1.177 21 Y CA -1.500 56.593 58.100 -0.013 0.000 1.422 21 Y CB -0.088 38.357 38.460 -0.025 0.000 1.271 21 Y HN 0.498 nan 8.280 nan 0.000 0.550 22 P HA -0.065 nan 4.420 nan 0.000 0.266 22 P C 0.005 177.370 177.300 0.109 0.000 1.195 22 P CA 0.503 63.691 63.100 0.147 0.000 0.768 22 P CB 0.392 32.167 31.700 0.125 0.000 0.838 23 N N -2.101 116.645 118.700 0.077 0.000 2.900 23 N HA -0.157 4.583 4.740 -0.000 0.000 0.240 23 N C 0.305 175.854 175.510 0.064 0.000 0.953 23 N CA 1.859 54.941 53.050 0.054 0.000 0.950 23 N CB -1.492 37.019 38.487 0.040 0.000 1.102 23 N HN 0.661 nan 8.380 nan 0.000 0.593 24 T N -3.617 110.993 114.554 0.093 0.000 2.910 24 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 24 T C 1.098 175.859 174.700 0.102 0.000 1.050 24 T CA 0.216 62.375 62.100 0.098 0.000 1.011 24 T CB 2.184 71.126 68.868 0.123 0.000 1.195 24 T HN 0.093 nan 8.240 nan 0.000 0.540 25 T N -1.712 112.903 114.554 0.101 0.000 3.092 25 T HA 0.254 4.604 4.350 -0.000 0.000 0.258 25 T C 0.715 175.484 174.700 0.114 0.000 1.031 25 T CA 0.312 62.471 62.100 0.098 0.000 0.925 25 T CB -0.609 68.313 68.868 0.089 0.000 1.036 25 T HN 0.991 nan 8.240 nan 0.000 0.544 26 T N 1.500 116.132 114.554 0.130 0.000 2.767 26 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 26 T C 0.119 174.839 174.700 0.033 0.000 0.973 26 T CA -0.868 61.301 62.100 0.116 0.000 0.996 26 T CB 0.415 69.367 68.868 0.140 0.000 0.927 26 T HN 0.310 nan 8.240 nan 0.000 0.456 27 L N 3.323 124.523 121.223 -0.038 0.000 2.499 27 L HA 0.199 4.539 4.340 -0.000 0.000 0.281 27 L C 1.197 177.904 176.870 -0.271 0.000 1.234 27 L CA -0.178 54.634 54.840 -0.048 0.000 0.839 27 L CB 0.294 42.464 42.059 0.185 0.000 1.104 27 L HN 0.649 nan 8.230 nan 0.000 0.500 28 K N 2.244 122.429 120.400 -0.357 0.000 2.401 28 K HA 0.107 4.427 4.320 -0.000 0.000 0.278 28 K C -0.533 176.015 176.600 -0.088 0.000 1.018 28 K CA -0.062 55.822 56.287 -0.671 0.000 0.981 28 K CB 0.363 32.414 32.500 -0.749 0.000 0.933 28 K HN 0.607 nan 8.250 nan 0.000 0.477 29 N N 0.125 118.794 118.700 -0.052 0.000 2.357 29 N HA 0.175 4.915 4.740 -0.000 0.000 0.284 29 N C -0.340 175.143 175.510 -0.045 0.000 1.236 29 N CA -1.026 52.007 53.050 -0.029 0.000 0.774 29 N CB 1.214 39.673 38.487 -0.046 0.000 1.534 29 N HN 0.174 nan 8.380 nan 0.000 0.478 30 K N -0.533 119.709 120.400 -0.264 0.000 2.442 30 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 30 K C 0.111 176.601 176.600 -0.183 0.000 1.042 30 K CA 1.020 57.164 56.287 -0.238 0.000 0.958 30 K CB -0.264 32.028 32.500 -0.347 0.000 0.766 30 K HN 0.530 nan 8.250 nan 0.000 0.474 31 Y N -0.559 119.792 120.300 0.084 0.000 2.517 31 Y HA 0.141 4.691 4.550 -0.000 0.000 0.281 31 Y C 1.692 177.642 175.900 0.082 0.000 1.125 31 Y CA 0.264 58.413 58.100 0.081 0.000 1.283 31 Y CB -0.054 38.471 38.460 0.107 0.000 1.042 31 Y HN 0.162 nan 8.280 nan 0.000 0.547 32 G N 0.949 109.886 108.800 0.228 0.000 2.155 32 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 32 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 32 G C 0.129 175.070 174.900 0.068 0.000 0.983 32 G CA 0.202 45.397 45.100 0.158 0.000 0.676 32 G HN 0.355 nan 8.290 nan 0.000 0.528 33 I N 0.328 121.001 120.570 0.172 0.000 2.452 33 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 33 I C 1.477 177.603 176.117 0.015 0.000 1.079 33 I CA 0.042 61.408 61.300 0.110 0.000 1.387 33 I CB 1.051 39.195 38.000 0.240 0.000 1.404 33 I HN 0.060 nan 8.210 nan 0.000 0.522 34 K N 3.440 123.764 120.400 -0.126 0.000 2.352 34 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 34 K C 0.706 177.309 176.600 0.006 0.000 1.038 34 K CA -0.040 56.142 56.287 -0.175 0.000 1.023 34 K CB 0.111 32.400 32.500 -0.352 0.000 0.840 34 K HN 0.502 nan 8.250 nan 0.000 0.519 35 N N 2.416 121.143 118.700 0.044 0.000 2.420 35 N HA -0.048 4.692 4.740 -0.000 0.000 0.262 35 N C 0.929 176.537 175.510 0.164 0.000 1.144 35 N CA -0.015 53.084 53.050 0.083 0.000 0.952 35 N CB 1.049 39.571 38.487 0.059 0.000 1.081 35 N HN -0.032 nan 8.380 nan 0.000 0.480 36 L N 5.401 126.726 121.223 0.170 0.000 2.013 36 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 36 L C 1.566 178.583 176.870 0.246 0.000 1.073 36 L CA 1.793 56.783 54.840 0.252 0.000 0.753 36 L CB -0.926 41.249 42.059 0.194 0.000 0.890 36 L HN 0.578 nan 8.230 nan 0.000 0.432 37 N N -0.105 118.683 118.700 0.146 0.000 2.120 37 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 37 N C 1.798 177.350 175.510 0.070 0.000 1.024 37 N CA 1.556 54.661 53.050 0.093 0.000 0.852 37 N CB -0.433 38.090 38.487 0.060 0.000 1.003 37 N HN 0.527 nan 8.380 nan 0.000 0.424 38 A N 0.475 123.347 122.820 0.087 0.000 1.898 38 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 38 A C 2.093 179.719 177.584 0.071 0.000 1.181 38 A CA 0.899 52.967 52.037 0.052 0.000 0.620 38 A CB -0.920 18.110 19.000 0.050 0.000 0.819 38 A HN 0.310 nan 8.150 nan 0.000 0.442 39 F N 0.761 120.727 119.950 0.027 0.000 2.095 39 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 39 F C 1.766 177.595 175.800 0.048 0.000 1.104 39 F CA 1.708 59.745 58.000 0.062 0.000 1.232 39 F CB -0.439 38.655 39.000 0.157 0.000 0.987 39 F HN 0.127 nan 8.300 nan 0.000 0.475 40 L N -0.000 121.066 121.223 -0.261 0.000 2.201 40 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 40 L C 2.367 179.090 176.870 -0.245 0.000 1.105 40 L CA 1.399 56.022 54.840 -0.362 0.000 0.775 40 L CB -0.642 41.368 42.059 -0.082 0.000 0.913 40 L HN 0.223 nan 8.230 nan 0.000 0.440 41 E N -0.405 119.700 120.200 -0.159 0.000 2.072 41 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 41 E C 2.102 178.604 176.600 -0.164 0.000 0.982 41 E CA 0.575 56.900 56.400 -0.126 0.000 0.803 41 E CB 0.103 29.748 29.700 -0.091 0.000 0.755 41 E HN 0.133 nan 8.360 nan 0.000 0.453 42 K N 0.940 121.192 120.400 -0.247 0.000 2.057 42 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 42 K C 2.236 178.658 176.600 -0.297 0.000 1.050 42 K CA 0.710 56.787 56.287 -0.350 0.000 0.935 42 K CB -0.781 31.340 32.500 -0.632 0.000 0.715 42 K HN 0.210 nan 8.250 nan 0.000 0.439 43 C N 0.604 119.704 119.300 -0.333 0.000 2.429 43 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 43 C C 3.062 177.957 174.990 -0.159 0.000 1.262 43 C CA 1.830 60.708 59.018 -0.234 0.000 1.733 43 C CB -1.036 26.402 27.740 -0.503 0.000 2.010 43 C HN 0.612 nan 8.230 nan 0.000 0.483 44 S N -0.907 114.702 115.700 -0.153 0.000 2.353 44 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 44 S C 1.881 176.440 174.600 -0.069 0.000 1.035 44 S CA 2.259 60.404 58.200 -0.092 0.000 1.025 44 S CB -0.882 62.276 63.200 -0.069 0.000 0.902 44 S HN 0.893 nan 8.310 nan 0.000 0.440 45 H N 0.925 119.911 119.070 -0.140 0.000 2.289 45 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 45 H C 1.808 177.064 175.328 -0.121 0.000 1.091 45 H CA 2.493 58.467 56.048 -0.123 0.000 1.274 45 H CB -0.656 29.026 29.762 -0.132 0.000 1.364 45 H HN 0.381 nan 8.280 nan 0.000 0.490 46 D N -0.956 119.354 120.400 -0.150 0.000 2.097 46 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 46 D C 2.394 178.548 176.300 -0.244 0.000 0.989 46 D CA 2.177 56.064 54.000 -0.187 0.000 0.827 46 D CB -0.750 40.046 40.800 -0.006 0.000 0.966 46 D HN 0.672 nan 8.370 nan 0.000 0.456 47 T N -1.250 113.153 114.554 -0.252 0.000 2.867 47 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 47 T C 2.060 176.599 174.700 -0.268 0.000 1.057 47 T CA 1.352 63.247 62.100 -0.340 0.000 1.136 47 T CB -0.314 68.302 68.868 -0.420 0.000 0.874 47 T HN 0.072 nan 8.240 nan 0.000 0.466 48 A N 2.123 124.811 122.820 -0.221 0.000 1.908 48 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 48 A C 2.464 179.934 177.584 -0.191 0.000 1.181 48 A CA 1.746 53.675 52.037 -0.181 0.000 0.627 48 A CB -0.660 18.245 19.000 -0.159 0.000 0.818 48 A HN 0.570 nan 8.150 nan 0.000 0.445 49 K N -0.530 119.721 120.400 -0.250 0.000 2.057 49 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 49 K C 2.345 178.845 176.600 -0.166 0.000 1.049 49 K CA 1.063 57.223 56.287 -0.211 0.000 0.931 49 K CB -0.320 32.030 32.500 -0.251 0.000 0.714 49 K HN 0.450 nan 8.250 nan 0.000 0.440 50 A N 1.291 123.994 122.820 -0.194 0.000 1.883 50 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 50 A C 2.112 179.605 177.584 -0.152 0.000 1.186 50 A CA 1.438 53.364 52.037 -0.185 0.000 0.624 50 A CB -0.400 18.446 19.000 -0.257 0.000 0.822 50 A HN 0.151 nan 8.150 nan 0.000 0.444 51 M N -0.860 118.648 119.600 -0.155 0.000 2.082 51 M HA -0.168 4.312 4.480 -0.000 0.000 0.258 51 M C 2.096 178.358 176.300 -0.064 0.000 1.069 51 M CA 1.496 56.735 55.300 -0.101 0.000 1.102 51 M CB -1.264 31.283 32.600 -0.088 0.000 1.336 51 M HN 0.362 nan 8.290 nan 0.000 0.404 52 I N 1.048 121.576 120.570 -0.071 0.000 2.151 52 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 52 I C 1.996 178.092 176.117 -0.036 0.000 1.080 52 I CA 1.499 62.770 61.300 -0.049 0.000 1.339 52 I CB -0.864 37.101 38.000 -0.058 0.000 1.039 52 I HN 0.336 nan 8.210 nan 0.000 0.409 53 N N -0.099 118.571 118.700 -0.049 0.000 2.171 53 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 53 N C 1.999 177.500 175.510 -0.015 0.000 1.021 53 N CA 0.955 53.986 53.050 -0.033 0.000 0.854 53 N CB -0.504 37.956 38.487 -0.045 0.000 0.994 53 N HN 0.287 nan 8.380 nan 0.000 0.426 54 L N 0.944 122.151 121.223 -0.026 0.000 2.046 54 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 54 L C 2.171 179.066 176.870 0.041 0.000 1.077 54 L CA 1.109 55.952 54.840 0.005 0.000 0.747 54 L CB -0.110 41.935 42.059 -0.024 0.000 0.896 54 L HN 0.154 nan 8.230 nan 0.000 0.432 55 R N -0.514 120.003 120.500 0.028 0.000 2.241 55 R HA -0.129 4.211 4.340 -0.000 0.000 0.224 55 R C 1.575 177.899 176.300 0.039 0.000 1.101 55 R CA 0.652 56.779 56.100 0.045 0.000 0.995 55 R CB -0.037 30.283 30.300 0.033 0.000 0.870 55 R HN 0.357 nan 8.270 nan 0.000 0.463 56 E N 0.783 120.999 120.200 0.026 0.000 2.400 56 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 56 E C 0.393 177.008 176.600 0.026 0.000 1.012 56 E CA 0.238 56.651 56.400 0.020 0.000 0.875 56 E CB 0.086 29.791 29.700 0.008 0.000 0.859 56 E HN 0.514 nan 8.360 nan 0.000 0.498 57 E N 0.530 120.755 120.200 0.043 0.000 2.390 57 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 57 E C -0.269 176.353 176.600 0.037 0.000 1.076 57 E CA -0.263 56.166 56.400 0.049 0.000 0.905 57 E CB 0.804 30.558 29.700 0.089 0.000 0.984 57 E HN -0.325 nan 8.360 nan 0.000 0.427 58 S N 1.796 117.500 115.700 0.007 0.000 2.579 58 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 58 S C 0.363 174.933 174.600 -0.049 0.000 1.345 58 S CA -0.641 57.545 58.200 -0.023 0.000 1.031 58 S CB 0.255 63.427 63.200 -0.048 0.000 0.892 58 S HN 0.376 nan 8.310 nan 0.000 0.529 59 L N 3.970 125.153 121.223 -0.067 0.000 2.483 59 L HA 0.224 4.563 4.340 -0.000 0.000 0.275 59 L C -1.510 175.173 176.870 -0.311 0.000 1.220 59 L CA -1.303 53.453 54.840 -0.140 0.000 0.833 59 L CB -0.218 41.814 42.059 -0.045 0.000 1.102 59 L HN 0.477 nan 8.230 nan 0.000 0.490 60 P HA 0.133 nan 4.420 nan 0.000 0.278 60 P C -0.247 176.678 177.300 -0.626 0.000 1.266 60 P CA -0.611 62.050 63.100 -0.731 0.000 0.807 60 P CB 0.742 31.687 31.700 -1.259 0.000 1.094 61 E N -0.164 119.677 120.200 -0.597 0.000 2.076 61 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 61 E C -0.260 176.024 176.600 -0.526 0.000 0.979 61 E CA 0.944 56.982 56.400 -0.604 0.000 0.807 61 E CB -0.428 28.764 29.700 -0.847 0.000 0.761 61 E HN 0.400 nan 8.360 nan 0.000 0.454 62 Y N -0.104 120.047 120.300 -0.250 0.000 2.377 62 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 62 Y C -0.727 174.985 175.900 -0.314 0.000 1.011 62 Y CA -1.779 56.243 58.100 -0.131 0.000 1.093 62 Y CB 0.957 39.391 38.460 -0.045 0.000 1.201 62 Y HN -0.103 nan 8.280 nan 0.000 0.455 63 F N 3.951 123.957 119.950 0.093 0.000 2.300 63 F HA 0.304 4.831 4.527 -0.000 0.000 0.364 63 F C -0.248 175.760 175.800 0.345 0.000 1.090 63 F CA -0.707 57.351 58.000 0.097 0.000 1.200 63 F CB 0.252 39.159 39.000 -0.155 0.000 1.493 63 F HN 0.528 nan 8.300 nan 0.000 0.518 64 D N -1.555 119.145 120.400 0.501 0.000 2.758 64 D HA 0.212 4.852 4.640 -0.000 0.000 0.262 64 D C 1.131 177.646 176.300 0.358 0.000 1.113 64 D CA -0.413 53.813 54.000 0.378 0.000 1.114 64 D CB 0.097 41.028 40.800 0.218 0.000 1.363 64 D HN 0.178 nan 8.370 nan 0.000 0.617 65 T N -3.296 111.363 114.554 0.174 0.000 2.951 65 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 65 T C 1.936 176.723 174.700 0.144 0.000 1.073 65 T CA 1.286 63.438 62.100 0.086 0.000 1.134 65 T CB -0.720 68.143 68.868 -0.008 0.000 0.884 65 T HN 0.509 nan 8.240 nan 0.000 0.479 66 A N 0.627 123.546 122.820 0.165 0.000 1.948 66 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 66 A C 2.169 179.910 177.584 0.262 0.000 1.177 66 A CA 1.828 53.971 52.037 0.176 0.000 0.636 66 A CB -1.279 17.810 19.000 0.149 0.000 0.815 66 A HN 0.666 nan 8.150 nan 0.000 0.449 67 Y N -0.342 120.070 120.300 0.187 0.000 2.220 67 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 67 Y C 1.964 178.071 175.900 0.345 0.000 1.129 67 Y CA 1.267 59.498 58.100 0.218 0.000 1.161 67 Y CB -0.517 38.024 38.460 0.134 0.000 0.997 67 Y HN 0.219 nan 8.280 nan 0.000 0.522 68 L N -0.096 121.266 121.223 0.232 0.000 2.043 68 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 68 L C 2.379 179.374 176.870 0.209 0.000 1.075 68 L CA 2.072 56.973 54.840 0.102 0.000 0.752 68 L CB -1.273 40.745 42.059 -0.067 0.000 0.891 68 L HN 0.421 nan 8.230 nan 0.000 0.432 69 C N -1.480 117.977 119.300 0.262 0.000 2.440 69 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 69 C C 2.675 177.784 174.990 0.197 0.000 1.295 69 C CA 0.799 60.002 59.018 0.307 0.000 1.738 69 C CB -1.303 26.577 27.740 0.234 0.000 1.987 69 C HN 0.771 nan 8.230 nan 0.000 0.492 70 H N 0.818 119.932 119.070 0.073 0.000 2.353 70 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 70 H C 1.906 177.224 175.328 -0.017 0.000 1.090 70 H CA 1.863 57.936 56.048 0.042 0.000 1.327 70 H CB -0.260 29.550 29.762 0.080 0.000 1.383 70 H HN 0.436 nan 8.280 nan 0.000 0.508 71 I N -0.205 120.307 120.570 -0.096 0.000 2.142 71 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 71 I C 2.642 178.683 176.117 -0.127 0.000 1.078 71 I CA 1.669 62.871 61.300 -0.162 0.000 1.343 71 I CB -0.552 37.358 38.000 -0.149 0.000 1.046 71 I HN 0.475 nan 8.210 nan 0.000 0.405 72 H N 0.861 119.827 119.070 -0.174 0.000 2.321 72 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 72 H C 2.196 177.487 175.328 -0.061 0.000 1.087 72 H CA 1.671 57.596 56.048 -0.206 0.000 1.319 72 H CB -0.001 29.288 29.762 -0.789 0.000 1.379 72 H HN 0.313 nan 8.280 nan 0.000 0.501 73 Q N 0.435 120.259 119.800 0.039 0.000 2.112 73 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 73 Q C 2.139 178.065 176.000 -0.124 0.000 0.987 73 Q CA 1.453 57.262 55.803 0.009 0.000 0.858 73 Q CB 0.077 28.833 28.738 0.030 0.000 0.905 73 Q HN 0.587 nan 8.270 nan 0.000 0.420 74 Q N -0.116 119.537 119.800 -0.245 0.000 2.123 74 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 74 Q C 2.375 178.209 176.000 -0.277 0.000 0.966 74 Q CA 0.686 56.325 55.803 -0.272 0.000 0.845 74 Q CB -0.168 28.356 28.738 -0.356 0.000 0.907 74 Q HN 0.412 nan 8.270 nan 0.000 0.439 75 L N -0.881 120.125 121.223 -0.360 0.000 2.027 75 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 75 L C 1.428 177.834 176.870 -0.773 0.000 1.074 75 L CA 1.123 55.600 54.840 -0.605 0.000 0.745 75 L CB -0.238 41.321 42.059 -0.833 0.000 0.898 75 L HN 0.115 nan 8.230 nan 0.000 0.433 76 F N -0.183 119.566 119.950 -0.334 0.000 2.641 76 F HA 0.077 4.604 4.527 -0.000 0.000 0.302 76 F C 2.009 177.647 175.800 -0.270 0.000 1.098 76 F CA -0.324 57.483 58.000 -0.320 0.000 1.318 76 F CB -0.301 38.492 39.000 -0.344 0.000 1.035 76 F HN 0.023 nan 8.300 nan 0.000 0.551 77 K N -0.047 120.283 120.400 -0.117 0.000 2.103 77 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 77 K C 0.863 177.392 176.600 -0.117 0.000 1.048 77 K CA 1.870 58.104 56.287 -0.089 0.000 0.930 77 K CB -0.324 32.129 32.500 -0.079 0.000 0.716 77 K HN 0.179 nan 8.250 nan 0.000 0.444 78 N N 0.151 118.765 118.700 -0.144 0.000 2.398 78 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 78 N C 0.577 175.856 175.510 -0.386 0.000 1.122 78 N CA 0.820 53.772 53.050 -0.163 0.000 0.866 78 N CB 0.800 39.258 38.487 -0.047 0.000 0.970 78 N HN 0.336 nan 8.380 nan 0.000 0.462 79 T N -0.830 113.462 114.554 -0.437 0.000 3.085 79 T HA 0.273 4.623 4.350 -0.000 0.000 0.241 79 T C 0.219 174.434 174.700 -0.808 0.000 0.988 79 T CA 0.301 61.947 62.100 -0.756 0.000 1.117 79 T CB 0.422 68.895 68.868 -0.659 0.000 0.978 79 T HN -0.030 nan 8.240 nan 0.000 0.454 80 F N 1.311 121.047 119.950 -0.357 0.000 2.520 80 F HA 0.427 4.954 4.527 0.000 0.000 0.322 80 F C 1.144 176.615 175.800 -0.548 0.000 1.103 80 F CA -1.019 56.597 58.000 -0.639 0.000 0.926 80 F CB 2.073 40.242 39.000 -1.385 0.000 1.154 80 F HN -0.071 nan 8.300 nan 0.000 0.453 81 E N 2.338 122.415 120.200 -0.205 0.000 2.204 81 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 81 E C 0.903 177.337 176.600 -0.276 0.000 0.989 81 E CA 1.077 57.441 56.400 -0.059 0.000 0.824 81 E CB 0.063 29.916 29.700 0.256 0.000 0.756 81 E HN 0.668 nan 8.360 nan 0.000 0.477 82 W N -0.401 120.543 121.300 -0.594 0.000 3.305 82 W HA 0.594 5.254 4.660 0.000 0.000 0.392 82 W C 1.142 177.547 176.519 -0.189 0.000 1.121 82 W CA 0.012 56.697 57.345 -1.101 0.000 1.909 82 W CB -0.534 27.929 29.460 -1.662 0.000 1.065 82 W HN -0.093 nan 8.180 nan 0.000 0.714 83 A N 2.814 125.609 122.820 -0.041 0.000 1.873 83 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 83 A C 2.286 180.147 177.584 0.461 0.000 1.269 83 A CA 2.944 55.075 52.037 0.156 0.000 0.671 83 A CB -1.573 17.473 19.000 0.077 0.000 0.842 83 A HN 0.428 nan 8.150 nan 0.000 0.460 84 G N -2.767 106.286 108.800 0.422 0.000 2.708 84 G HA2 0.180 4.140 3.960 -0.000 0.000 0.210 84 G HA3 0.180 4.140 3.960 -0.000 0.000 0.210 84 G C 0.303 175.407 174.900 0.340 0.000 1.141 84 G CA 0.135 45.432 45.100 0.327 0.000 0.788 84 G HN 0.510 nan 8.290 nan 0.000 0.531 85 Y N -0.293 120.150 120.300 0.238 0.000 2.323 85 Y HA 0.468 5.017 4.550 -0.000 0.000 0.331 85 Y C 0.720 176.706 175.900 0.143 0.000 1.092 85 Y CA -1.135 57.059 58.100 0.157 0.000 1.150 85 Y CB 1.411 39.906 38.460 0.059 0.000 1.200 85 Y HN -0.175 nan 8.280 nan 0.000 0.472 86 L N 3.903 125.186 121.223 0.100 0.000 2.436 86 L HA 0.278 4.618 4.340 -0.000 0.000 0.265 86 L C 1.558 178.384 176.870 -0.073 0.000 1.168 86 L CA -0.280 54.508 54.840 -0.087 0.000 0.815 86 L CB 0.855 42.861 42.059 -0.089 0.000 1.109 86 L HN 0.733 nan 8.230 nan 0.000 0.462 87 R N 1.372 121.812 120.500 -0.100 0.000 2.276 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.203 87 R C 1.485 177.778 176.300 -0.012 0.000 1.017 87 R CA 0.786 56.827 56.100 -0.098 0.000 1.010 87 R CB -0.320 29.877 30.300 -0.172 0.000 0.900 87 R HN 0.814 nan 8.270 nan 0.000 0.469 88 H N 0.257 119.286 119.070 -0.069 0.000 2.548 88 H HA 0.165 4.721 4.556 -0.000 0.000 0.268 88 H C 0.078 175.401 175.328 -0.008 0.000 0.975 88 H CA -0.248 55.776 56.048 -0.040 0.000 1.195 88 H CB 0.181 29.912 29.762 -0.053 0.000 1.397 88 H HN 0.055 nan 8.280 nan 0.000 0.572 89 I N 4.058 124.351 120.570 -0.462 0.000 2.301 89 I HA 0.249 4.418 4.170 -0.000 0.000 0.292 89 I C -2.230 173.855 176.117 -0.053 0.000 1.046 89 I CA -3.047 58.085 61.300 -0.280 0.000 1.282 89 I CB 0.751 38.603 38.000 -0.245 0.000 1.409 89 I HN -0.078 nan 8.210 nan 0.000 0.484 90 P HA 0.010 nan 4.420 nan 0.000 0.262 90 P C -0.807 176.501 177.300 0.014 0.000 1.182 90 P CA 0.338 63.424 63.100 -0.024 0.000 0.761 90 P CB 0.180 31.860 31.700 -0.034 0.000 0.795 91 F N 2.764 122.571 119.950 -0.239 0.000 2.499 91 F HA 0.345 4.872 4.527 -0.000 0.000 0.333 91 F C -0.483 175.080 175.800 -0.394 0.000 1.138 91 F CA -0.336 57.451 58.000 -0.356 0.000 0.945 91 F CB 1.214 39.883 39.000 -0.552 0.000 1.181 91 F HN 0.050 nan 8.300 nan 0.000 0.435 92 T N 7.160 121.148 114.554 -0.943 0.000 2.728 92 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 92 T C -0.168 173.995 174.700 -0.895 0.000 0.940 92 T CA -0.007 61.695 62.100 -0.664 0.000 1.013 92 T CB -0.070 68.568 68.868 -0.384 0.000 0.912 92 T HN 0.313 nan 8.240 nan 0.000 0.484 93 F N 1.336 121.022 119.950 -0.440 0.000 2.485 93 F HA 0.338 4.865 4.527 -0.000 0.000 0.327 93 F C 1.878 177.567 175.800 -0.186 0.000 1.203 93 F CA -0.490 57.378 58.000 -0.219 0.000 1.295 93 F CB 0.333 39.311 39.000 -0.037 0.000 1.191 93 F HN 0.655 nan 8.300 nan 0.000 0.588 94 A N 1.001 123.893 122.820 0.120 0.000 1.958 94 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 94 A C 1.741 179.352 177.584 0.044 0.000 1.178 94 A CA 2.193 54.263 52.037 0.056 0.000 0.642 94 A CB -1.202 17.847 19.000 0.083 0.000 0.816 94 A HN 0.868 nan 8.150 nan 0.000 0.453 95 D N -2.734 117.709 120.400 0.072 0.000 2.371 95 D HA 0.272 4.912 4.640 -0.000 0.000 0.221 95 D C 1.228 177.514 176.300 -0.022 0.000 0.986 95 D CA 1.337 55.345 54.000 0.013 0.000 0.899 95 D CB -0.357 40.431 40.800 -0.019 0.000 0.902 95 D HN 0.874 nan 8.370 nan 0.000 0.530 96 G N -0.505 108.284 108.800 -0.020 0.000 2.254 96 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 96 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 96 G C 0.545 175.386 174.900 -0.099 0.000 1.003 96 G CA 0.228 45.290 45.100 -0.063 0.000 0.622 96 G HN 0.791 nan 8.290 nan 0.000 0.507 97 T N -0.044 114.438 114.554 -0.119 0.000 2.913 97 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 97 T C -0.018 174.631 174.700 -0.085 0.000 1.029 97 T CA 0.661 62.605 62.100 -0.261 0.000 1.104 97 T CB 2.022 70.596 68.868 -0.491 0.000 0.964 97 T HN 0.356 nan 8.240 nan 0.000 0.532 98 T N 1.867 116.349 114.554 -0.120 0.000 2.807 98 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 98 T C -0.363 174.363 174.700 0.045 0.000 0.993 98 T CA -0.598 61.480 62.100 -0.036 0.000 0.970 98 T CB 1.289 70.119 68.868 -0.064 0.000 0.950 98 T HN 1.047 nan 8.240 nan 0.000 0.441 99 A N 2.113 124.891 122.820 -0.069 0.000 2.401 99 A HA 1.017 5.337 4.320 -0.000 0.000 0.310 99 A C -0.848 176.533 177.584 -0.337 0.000 1.075 99 A CA -0.859 51.002 52.037 -0.295 0.000 0.746 99 A CB 1.458 20.031 19.000 -0.712 0.000 1.277 99 A HN 1.255 nan 8.150 nan 0.000 0.425 100 A N 1.221 123.915 122.820 -0.210 0.000 2.565 100 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 100 A C -1.060 176.596 177.584 0.119 0.000 1.062 100 A CA -0.056 51.977 52.037 -0.007 0.000 0.723 100 A CB 0.864 19.851 19.000 -0.022 0.000 1.282 100 A HN 1.519 nan 8.150 nan 0.000 0.400 101 M N 4.417 124.109 119.600 0.154 0.000 1.998 101 M HA 0.399 4.879 4.480 -0.000 0.000 0.289 101 M C -2.273 174.035 176.300 0.014 0.000 0.886 101 M CA -1.983 53.355 55.300 0.064 0.000 0.853 101 M CB 1.549 34.138 32.600 -0.018 0.000 1.462 101 M HN 0.380 nan 8.290 nan 0.000 0.375 102 P HA -0.017 nan 4.420 nan 0.000 0.224 102 P C 0.627 177.927 177.300 0.000 0.000 1.157 102 P CA 0.892 64.007 63.100 0.023 0.000 0.799 102 P CB 0.372 32.090 31.700 0.029 0.000 0.809 103 E N -1.652 118.545 120.200 -0.006 0.000 2.034 103 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 103 E C 1.344 177.935 176.600 -0.016 0.000 0.963 103 E CA 1.119 57.512 56.400 -0.012 0.000 0.831 103 E CB -0.036 29.655 29.700 -0.014 0.000 0.801 103 E HN -0.245 nan 8.360 nan 0.000 0.463 104 M N -2.458 117.123 119.600 -0.032 0.000 2.979 104 M HA -0.249 4.231 4.480 -0.000 0.000 0.202 104 M C -0.398 175.876 176.300 -0.044 0.000 0.603 104 M CA 1.131 56.403 55.300 -0.048 0.000 0.774 104 M CB -1.171 31.416 32.600 -0.022 0.000 2.770 104 M HN 0.266 nan 8.290 nan 0.000 0.288 105 K N 2.355 122.730 120.400 -0.042 0.000 4.823 105 K HA -0.096 4.224 4.320 -0.000 0.000 0.357 105 K C -0.203 176.338 176.600 -0.099 0.000 1.055 105 K CA 0.700 56.948 56.287 -0.065 0.000 1.110 105 K CB -0.200 32.270 32.500 -0.051 0.000 1.617 105 K HN 0.435 nan 8.250 nan 0.000 0.424 106 R N 0.461 120.882 120.500 -0.132 0.000 2.783 106 R HA 0.216 4.556 4.340 -0.000 0.000 0.276 106 R C 0.565 176.705 176.300 -0.268 0.000 1.223 106 R CA 0.008 55.978 56.100 -0.217 0.000 1.173 106 R CB 0.050 30.173 30.300 -0.294 0.000 1.157 106 R HN 0.584 nan 8.270 nan 0.000 0.600 107 T N -0.582 113.709 114.554 -0.438 0.000 2.918 107 T HA 0.096 4.446 4.350 -0.000 0.000 0.302 107 T C 1.729 176.123 174.700 -0.510 0.000 1.045 107 T CA 0.342 62.129 62.100 -0.522 0.000 1.114 107 T CB 0.747 69.070 68.868 -0.908 0.000 0.965 107 T HN 0.550 nan 8.240 nan 0.000 0.540 108 G N 3.671 112.312 108.800 -0.265 0.000 2.503 108 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 108 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 108 G C 1.462 176.311 174.900 -0.084 0.000 1.131 108 G CA 1.074 46.101 45.100 -0.121 0.000 0.756 108 G HN 0.972 nan 8.290 nan 0.000 0.572 109 W N 0.695 121.976 121.300 -0.031 0.000 2.678 109 W HA 0.341 5.001 4.660 -0.000 0.000 0.256 109 W C 0.452 176.944 176.519 -0.045 0.000 1.280 109 W CA -0.244 57.081 57.345 -0.033 0.000 1.345 109 W CB -0.287 29.159 29.460 -0.024 0.000 1.118 109 W HN 0.030 nan 8.180 nan 0.000 0.629 110 K N 2.081 122.222 120.400 -0.431 0.000 2.126 110 K HA 0.035 4.355 4.320 -0.000 0.000 0.257 110 K C 0.522 176.984 176.600 -0.229 0.000 1.007 110 K CA -0.555 55.521 56.287 -0.352 0.000 0.928 110 K CB 0.536 32.678 32.500 -0.597 0.000 1.013 110 K HN -0.216 nan 8.250 nan 0.000 0.473 111 N N 0.918 119.498 118.700 -0.200 0.000 2.492 111 N HA 0.070 4.810 4.740 -0.000 0.000 0.260 111 N C -1.304 173.986 175.510 -0.367 0.000 1.215 111 N CA 0.083 53.001 53.050 -0.221 0.000 0.923 111 N CB 0.955 39.329 38.487 -0.188 0.000 1.092 111 N HN 0.564 nan 8.380 nan 0.000 0.448 112 A N 3.215 125.841 122.820 -0.323 0.000 2.337 112 A HA 0.635 4.955 4.320 -0.000 0.000 0.331 112 A C -0.511 176.841 177.584 -0.387 0.000 1.137 112 A CA -0.667 51.152 52.037 -0.363 0.000 0.807 112 A CB 0.532 19.419 19.000 -0.189 0.000 1.250 112 A HN 0.630 nan 8.150 nan 0.000 0.468 113 F N 0.803 120.681 119.950 -0.119 0.000 2.368 113 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 113 F C 1.343 177.092 175.800 -0.085 0.000 1.198 113 F CA 0.245 58.184 58.000 -0.101 0.000 1.130 113 F CB 0.726 39.645 39.000 -0.136 0.000 1.300 113 F HN 0.661 nan 8.300 nan 0.000 0.537 114 A N 1.149 124.055 122.820 0.144 0.000 2.462 114 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 114 A C -0.477 177.113 177.584 0.009 0.000 1.076 114 A CA -0.240 51.817 52.037 0.034 0.000 0.773 114 A CB -0.280 18.718 19.000 -0.004 0.000 1.010 114 A HN 0.597 nan 8.150 nan 0.000 0.493 115 I N 1.963 122.523 120.570 -0.016 0.000 2.377 115 I HA 0.524 4.694 4.170 -0.000 0.000 0.293 115 I C 1.256 177.350 176.117 -0.039 0.000 0.987 115 I CA 0.446 61.734 61.300 -0.021 0.000 1.185 115 I CB 1.330 39.319 38.000 -0.018 0.000 1.341 115 I HN 1.085 nan 8.210 nan 0.000 0.455 116 G N 5.228 114.011 108.800 -0.029 0.000 2.620 116 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.315 116 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.315 116 G C 0.648 175.487 174.900 -0.102 0.000 1.179 116 G CA 0.585 45.670 45.100 -0.025 0.000 0.971 116 G HN 0.614 nan 8.290 nan 0.000 0.544 117 D N 1.432 121.778 120.400 -0.090 0.000 2.349 117 D HA 0.123 4.763 4.640 -0.000 0.000 0.215 117 D C 2.323 178.532 176.300 -0.153 0.000 1.016 117 D CA 0.857 54.776 54.000 -0.134 0.000 0.870 117 D CB -0.012 40.752 40.800 -0.061 0.000 0.917 117 D HN 0.699 nan 8.370 nan 0.000 0.524 118 E N 0.516 120.644 120.200 -0.119 0.000 2.118 118 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 118 E C 2.141 178.652 176.600 -0.148 0.000 0.992 118 E CA 0.546 56.883 56.400 -0.105 0.000 0.804 118 E CB 0.090 29.749 29.700 -0.069 0.000 0.741 118 E HN 0.325 nan 8.360 nan 0.000 0.458 119 I N 1.082 121.522 120.570 -0.216 0.000 2.118 119 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 119 I C 2.837 178.765 176.117 -0.315 0.000 1.070 119 I CA 1.569 62.702 61.300 -0.278 0.000 1.327 119 I CB -0.328 37.451 38.000 -0.369 0.000 1.034 119 I HN 0.180 nan 8.210 nan 0.000 0.405 120 Q N 0.998 120.543 119.800 -0.425 0.000 2.046 120 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 120 Q C 2.085 177.998 176.000 -0.146 0.000 0.975 120 Q CA 1.674 57.311 55.803 -0.277 0.000 0.836 120 Q CB -0.000 28.591 28.738 -0.244 0.000 0.896 120 Q HN 0.488 nan 8.270 nan 0.000 0.428 121 E N -0.350 119.774 120.200 -0.126 0.000 2.049 121 E HA -0.208 4.141 4.350 -0.000 0.000 0.198 121 E C 1.916 178.475 176.600 -0.068 0.000 1.007 121 E CA 1.088 57.441 56.400 -0.077 0.000 0.809 121 E CB -0.382 29.280 29.700 -0.064 0.000 0.749 121 E HN 0.600 nan 8.360 nan 0.000 0.450 122 G N 1.129 109.881 108.800 -0.081 0.000 2.446 122 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 122 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 122 G C 1.578 176.441 174.900 -0.061 0.000 1.168 122 G CA 0.657 45.719 45.100 -0.063 0.000 0.771 122 G HN 0.092 nan 8.290 nan 0.000 0.551 123 L N -0.344 120.826 121.223 -0.089 0.000 2.093 123 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 123 L C 3.158 180.003 176.870 -0.042 0.000 1.085 123 L CA 1.066 55.857 54.840 -0.082 0.000 0.755 123 L CB -0.355 41.634 42.059 -0.116 0.000 0.904 123 L HN 0.283 nan 8.230 nan 0.000 0.435 124 Q N -0.572 119.204 119.800 -0.039 0.000 2.084 124 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 124 Q C 2.306 178.303 176.000 -0.005 0.000 0.978 124 Q CA 1.398 57.191 55.803 -0.018 0.000 0.844 124 Q CB -0.066 28.659 28.738 -0.022 0.000 0.898 124 Q HN 0.323 nan 8.270 nan 0.000 0.426 125 R N 0.331 120.825 120.500 -0.010 0.000 2.083 125 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 125 R C 2.234 178.547 176.300 0.022 0.000 1.137 125 R CA 1.220 57.321 56.100 0.003 0.000 0.951 125 R CB -0.287 30.011 30.300 -0.004 0.000 0.851 125 R HN 0.222 nan 8.270 nan 0.000 0.434 126 L N 0.982 122.218 121.223 0.022 0.000 2.046 126 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 126 L C 1.361 178.279 176.870 0.080 0.000 1.077 126 L CA 1.989 56.860 54.840 0.052 0.000 0.747 126 L CB -0.353 41.723 42.059 0.028 0.000 0.896 126 L HN 0.167 nan 8.230 nan 0.000 0.432 127 D N -1.039 119.399 120.400 0.063 0.000 2.117 127 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 127 D C 2.111 178.449 176.300 0.064 0.000 0.982 127 D CA 1.213 55.263 54.000 0.082 0.000 0.828 127 D CB -0.071 40.763 40.800 0.055 0.000 0.967 127 D HN 0.392 nan 8.370 nan 0.000 0.464 128 Q N 0.314 120.138 119.800 0.039 0.000 2.050 128 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 128 Q C 2.089 178.113 176.000 0.039 0.000 0.980 128 Q CA 2.539 58.359 55.803 0.028 0.000 0.840 128 Q CB -0.576 28.171 28.738 0.016 0.000 0.898 128 Q HN 0.386 nan 8.270 nan 0.000 0.424 129 T N -1.759 112.826 114.554 0.050 0.000 2.812 129 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 129 T C 1.850 176.595 174.700 0.074 0.000 1.042 129 T CA 1.180 63.313 62.100 0.056 0.000 1.140 129 T CB -0.423 68.478 68.868 0.056 0.000 0.870 129 T HN 0.308 nan 8.240 nan 0.000 0.445 130 L N 0.882 122.166 121.223 0.101 0.000 2.131 130 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 130 L C 3.282 180.220 176.870 0.114 0.000 1.092 130 L CA 1.143 56.058 54.840 0.126 0.000 0.759 130 L CB -0.649 41.523 42.059 0.188 0.000 0.903 130 L HN 0.445 nan 8.230 nan 0.000 0.435 131 A N -0.261 122.610 122.820 0.085 0.000 1.897 131 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 131 A C 2.147 179.759 177.584 0.046 0.000 1.181 131 A CA 1.228 53.297 52.037 0.053 0.000 0.620 131 A CB -0.289 18.716 19.000 0.008 0.000 0.821 131 A HN 0.404 nan 8.150 nan 0.000 0.443 132 E N -0.115 120.111 120.200 0.043 0.000 2.150 132 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 132 E C 0.979 177.608 176.600 0.048 0.000 0.985 132 E CA 0.999 57.422 56.400 0.038 0.000 0.814 132 E CB -0.039 29.680 29.700 0.033 0.000 0.752 132 E HN 0.514 nan 8.360 nan 0.000 0.466 133 K N 0.831 121.267 120.400 0.061 0.000 2.493 133 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 133 K C -0.396 176.254 176.600 0.084 0.000 1.033 133 K CA -0.162 56.166 56.287 0.069 0.000 1.161 133 K CB 0.363 32.905 32.500 0.070 0.000 0.873 133 K HN 0.021 nan 8.250 nan 0.000 0.491 134 N N 2.994 121.746 118.700 0.086 0.000 2.699 134 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 134 N C -0.857 174.721 175.510 0.113 0.000 0.993 134 N CA 0.733 53.844 53.050 0.101 0.000 0.759 134 N CB -1.254 37.284 38.487 0.086 0.000 0.906 134 N HN 0.410 nan 8.380 nan 0.000 0.541 135 N N -0.545 118.228 118.700 0.122 0.000 2.708 135 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 135 N C 0.228 175.795 175.510 0.096 0.000 1.097 135 N CA 1.242 54.345 53.050 0.088 0.000 0.710 135 N CB -1.329 37.212 38.487 0.089 0.000 1.032 135 N HN 0.726 nan 8.380 nan 0.000 0.551 136 L N -2.467 118.839 121.223 0.138 0.000 3.608 136 L HA -0.321 4.019 4.340 -0.000 0.000 0.422 136 L C 1.414 178.443 176.870 0.265 0.000 1.260 136 L CA 0.854 55.828 54.840 0.223 0.000 0.889 136 L CB -1.739 40.502 42.059 0.304 0.000 1.821 136 L HN 0.413 nan 8.230 nan 0.000 0.884 137 Q N 0.501 120.396 119.800 0.158 0.000 2.259 137 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 137 Q C 1.676 177.734 176.000 0.097 0.000 0.938 137 Q CA 1.109 56.977 55.803 0.107 0.000 0.872 137 Q CB 0.377 29.157 28.738 0.070 0.000 0.971 137 Q HN 0.604 nan 8.270 nan 0.000 0.494 138 G N 0.597 109.460 108.800 0.104 0.000 4.084 138 G HA2 0.408 4.368 3.960 -0.000 0.000 0.293 138 G HA3 0.408 4.368 3.960 -0.000 0.000 0.293 138 G C -0.578 174.393 174.900 0.118 0.000 1.303 138 G CA -0.190 44.961 45.100 0.085 0.000 1.289 138 G HN 0.045 nan 8.290 nan 0.000 0.609 139 L N 0.122 121.462 121.223 0.195 0.000 2.301 139 L HA 0.599 4.939 4.340 -0.000 0.000 0.264 139 L C 0.915 177.952 176.870 0.278 0.000 1.016 139 L CA -1.177 53.791 54.840 0.213 0.000 0.821 139 L CB 2.094 44.291 42.059 0.229 0.000 1.346 139 L HN 0.190 nan 8.230 nan 0.000 0.429 140 T N -2.947 111.710 114.554 0.173 0.000 2.754 140 T HA 0.244 4.594 4.350 -0.000 0.000 0.286 140 T C 1.035 175.761 174.700 0.044 0.000 0.997 140 T CA -0.400 61.800 62.100 0.165 0.000 0.982 140 T CB 1.142 70.067 68.868 0.095 0.000 1.027 140 T HN 0.551 nan 8.240 nan 0.000 0.529 141 R N 0.227 120.741 120.500 0.023 0.000 2.075 141 R HA -0.078 4.261 4.340 -0.000 0.000 0.232 141 R C 2.550 178.830 176.300 -0.032 0.000 1.126 141 R CA 1.781 57.796 56.100 -0.143 0.000 0.963 141 R CB -0.283 30.029 30.300 0.020 0.000 0.858 141 R HN 0.799 nan 8.270 nan 0.000 0.435 142 E N 0.274 120.480 120.200 0.011 0.000 2.051 142 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 142 E C 1.916 178.516 176.600 0.000 0.000 0.991 142 E CA 1.309 57.715 56.400 0.010 0.000 0.799 142 E CB -0.024 29.684 29.700 0.014 0.000 0.748 142 E HN 0.414 nan 8.360 nan 0.000 0.449 143 E N 0.180 120.391 120.200 0.017 0.000 2.058 143 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 143 E C 1.831 178.442 176.600 0.018 0.000 0.997 143 E CA 1.118 57.532 56.400 0.023 0.000 0.801 143 E CB -0.186 29.547 29.700 0.055 0.000 0.746 143 E HN 0.189 nan 8.360 nan 0.000 0.450 144 F N 2.031 121.904 119.950 -0.128 0.000 2.113 144 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 144 F C 1.857 177.621 175.800 -0.059 0.000 1.103 144 F CA 1.258 59.182 58.000 -0.127 0.000 1.248 144 F CB -0.104 38.682 39.000 -0.358 0.000 0.999 144 F HN -0.080 nan 8.300 nan 0.000 0.475 145 N N -0.012 118.660 118.700 -0.047 0.000 2.166 145 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 145 N C 2.177 177.533 175.510 -0.258 0.000 1.019 145 N CA 1.413 54.402 53.050 -0.101 0.000 0.856 145 N CB -0.805 37.710 38.487 0.047 0.000 0.993 145 N HN 0.366 nan 8.380 nan 0.000 0.426 146 S N 0.802 116.397 115.700 -0.176 0.000 2.356 146 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 146 S C 1.642 176.131 174.600 -0.185 0.000 1.032 146 S CA 0.957 59.057 58.200 -0.166 0.000 1.005 146 S CB -0.007 63.138 63.200 -0.092 0.000 0.867 146 S HN 0.210 nan 8.310 nan 0.000 0.449 147 E N 1.116 121.206 120.200 -0.182 0.000 2.072 147 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 147 E C 2.427 178.928 176.600 -0.165 0.000 0.985 147 E CA 1.111 57.422 56.400 -0.148 0.000 0.801 147 E CB -0.655 28.970 29.700 -0.124 0.000 0.750 147 E HN 0.606 nan 8.360 nan 0.000 0.452 148 A N 1.354 123.978 122.820 -0.328 0.000 1.902 148 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 148 A C 2.310 179.796 177.584 -0.163 0.000 1.181 148 A CA 1.128 53.068 52.037 -0.162 0.000 0.623 148 A CB -0.680 18.139 19.000 -0.301 0.000 0.818 148 A HN 0.163 nan 8.150 nan 0.000 0.443 149 I N -0.620 119.666 120.570 -0.472 0.000 2.226 149 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 149 I C 2.555 178.575 176.117 -0.163 0.000 1.100 149 I CA 1.508 62.480 61.300 -0.547 0.000 1.374 149 I CB -0.377 37.239 38.000 -0.640 0.000 1.057 149 I HN 0.443 nan 8.210 nan 0.000 0.413 150 E N 0.760 120.902 120.200 -0.097 0.000 2.031 150 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 150 E C 2.357 179.000 176.600 0.071 0.000 0.994 150 E CA 1.308 57.703 56.400 -0.010 0.000 0.800 150 E CB -0.150 29.544 29.700 -0.010 0.000 0.752 150 E HN 0.437 nan 8.360 nan 0.000 0.447 151 L N 0.046 121.352 121.223 0.139 0.000 2.042 151 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 151 L C 2.451 179.527 176.870 0.344 0.000 1.076 151 L CA 1.085 56.090 54.840 0.275 0.000 0.749 151 L CB -0.413 41.900 42.059 0.422 0.000 0.893 151 L HN 0.152 nan 8.230 nan 0.000 0.432 152 F N 1.132 121.114 119.950 0.053 0.000 2.102 152 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 152 F C 2.452 178.234 175.800 -0.031 0.000 1.105 152 F CA 1.657 59.529 58.000 -0.213 0.000 1.239 152 F CB -0.194 38.530 39.000 -0.460 0.000 0.991 152 F HN 0.112 nan 8.300 nan 0.000 0.474 153 N N -0.091 118.735 118.700 0.210 0.000 2.104 153 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 153 N C 2.156 177.694 175.510 0.047 0.000 1.024 153 N CA 1.436 54.564 53.050 0.130 0.000 0.853 153 N CB -0.964 37.586 38.487 0.104 0.000 1.008 153 N HN 0.316 nan 8.380 nan 0.000 0.424 154 S N 0.728 116.459 115.700 0.052 0.000 2.359 154 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 154 S C 1.868 176.472 174.600 0.008 0.000 1.039 154 S CA 0.888 59.109 58.200 0.036 0.000 1.042 154 S CB -0.420 62.811 63.200 0.052 0.000 0.915 154 S HN 0.229 nan 8.310 nan 0.000 0.439 155 L N 2.562 123.779 121.223 -0.010 0.000 2.131 155 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 155 L C 2.074 178.875 176.870 -0.115 0.000 1.092 155 L CA 1.615 56.411 54.840 -0.072 0.000 0.759 155 L CB -0.959 41.069 42.059 -0.052 0.000 0.903 155 L HN 0.308 nan 8.230 nan 0.000 0.435 156 N N -0.085 118.528 118.700 -0.145 0.000 2.166 156 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 156 N C 1.800 177.401 175.510 0.152 0.000 1.019 156 N CA 1.504 54.514 53.050 -0.066 0.000 0.856 156 N CB 0.014 38.459 38.487 -0.069 0.000 0.993 156 N HN 0.669 nan 8.380 nan 0.000 0.426 157 Q N 0.157 120.045 119.800 0.147 0.000 2.389 157 Q HA 0.107 4.446 4.340 -0.000 0.000 0.204 157 Q C 1.758 177.921 176.000 0.271 0.000 0.944 157 Q CA 0.868 56.832 55.803 0.269 0.000 0.908 157 Q CB -0.250 28.551 28.738 0.105 0.000 1.002 157 Q HN 0.341 nan 8.270 nan 0.000 0.493 158 L N -0.436 120.843 121.223 0.092 0.000 2.179 158 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 158 L C 0.662 177.507 176.870 -0.043 0.000 1.096 158 L CA 0.609 55.451 54.840 0.003 0.000 0.779 158 L CB -0.608 41.398 42.059 -0.089 0.000 0.922 158 L HN 0.561 nan 8.230 nan 0.000 0.443 159 H N 0.367 119.281 119.070 -0.260 0.000 2.496 159 H HA -0.105 4.451 4.556 -0.000 0.000 0.323 159 H C -1.699 173.400 175.328 -0.381 0.000 1.054 159 H CA 0.118 55.888 56.048 -0.463 0.000 1.095 159 H CB -0.207 28.918 29.762 -1.062 0.000 1.595 159 H HN 0.220 nan 8.280 nan 0.000 0.388 160 P HA -0.068 nan 4.420 nan 0.000 0.222 160 P C 0.283 177.186 177.300 -0.661 0.000 1.153 160 P CA 0.930 63.705 63.100 -0.541 0.000 0.798 160 P CB 0.105 31.350 31.700 -0.759 0.000 0.796 161 F N -0.830 118.897 119.950 -0.371 0.000 2.470 161 F HA 0.471 4.998 4.527 0.000 0.000 0.329 161 F C 2.018 177.545 175.800 -0.455 0.000 1.072 161 F CA -1.075 56.667 58.000 -0.430 0.000 0.989 161 F CB 0.605 39.272 39.000 -0.555 0.000 1.193 161 F HN -0.380 nan 8.300 nan 0.000 0.481 162 R N 0.930 121.218 120.500 -0.353 0.000 2.117 162 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 162 R C -0.210 175.900 176.300 -0.315 0.000 1.143 162 R CA 1.802 57.574 56.100 -0.548 0.000 0.968 162 R CB -0.144 29.396 30.300 -1.266 0.000 0.863 162 R HN 0.722 nan 8.270 nan 0.000 0.444 163 E N -3.615 116.487 120.200 -0.163 0.000 2.407 163 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 163 E C -0.525 176.052 176.600 -0.039 0.000 1.012 163 E CA 0.078 56.434 56.400 -0.074 0.000 0.800 163 E CB 1.404 31.082 29.700 -0.036 0.000 1.276 163 E HN 0.161 nan 8.360 nan 0.000 0.452 164 G N 2.739 111.536 108.800 -0.005 0.000 2.132 164 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 164 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 164 G C 0.589 175.604 174.900 0.192 0.000 0.989 164 G CA 0.359 45.541 45.100 0.135 0.000 0.676 164 G HN 0.466 nan 8.290 nan 0.000 0.522 165 N N 0.706 119.438 118.700 0.054 0.000 2.084 165 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 165 N C 2.449 177.990 175.510 0.052 0.000 1.030 165 N CA 1.799 54.868 53.050 0.031 0.000 0.849 165 N CB -0.541 37.783 38.487 -0.271 0.000 1.012 165 N HN 0.566 nan 8.380 nan 0.000 0.423 166 G N 1.858 110.688 108.800 0.050 0.000 2.480 166 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 166 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 166 G C 1.733 176.676 174.900 0.072 0.000 1.200 166 G CA 0.743 45.880 45.100 0.062 0.000 0.782 166 G HN 0.312 nan 8.290 nan 0.000 0.554 167 R N -0.060 120.498 120.500 0.096 0.000 2.081 167 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 167 R C 2.978 179.325 176.300 0.079 0.000 1.131 167 R CA 1.835 57.980 56.100 0.074 0.000 0.960 167 R CB -0.838 29.493 30.300 0.053 0.000 0.856 167 R HN 0.518 nan 8.270 nan 0.000 0.436 168 T N -1.199 113.424 114.554 0.114 0.000 2.857 168 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 168 T C 1.998 176.799 174.700 0.168 0.000 1.048 168 T CA 1.042 63.216 62.100 0.123 0.000 1.139 168 T CB -0.044 68.908 68.868 0.139 0.000 0.874 168 T HN 0.249 nan 8.240 nan 0.000 0.455 169 Q N 0.372 120.258 119.800 0.143 0.000 2.061 169 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 169 Q C 2.658 178.827 176.000 0.282 0.000 0.984 169 Q CA 1.504 57.414 55.803 0.179 0.000 0.846 169 Q CB -0.067 28.667 28.738 -0.006 0.000 0.902 169 Q HN 0.569 nan 8.270 nan 0.000 0.421 170 R N -0.091 120.441 120.500 0.053 0.000 2.091 170 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 170 R C 2.323 178.641 176.300 0.030 0.000 1.136 170 R CA 1.210 57.168 56.100 -0.236 0.000 0.959 170 R CB -0.319 29.851 30.300 -0.217 0.000 0.856 170 R HN 0.306 nan 8.270 nan 0.000 0.437 171 L N 0.039 121.360 121.223 0.164 0.000 2.179 171 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 171 L C 1.907 178.979 176.870 0.338 0.000 1.096 171 L CA 1.262 56.238 54.840 0.226 0.000 0.779 171 L CB -0.346 41.802 42.059 0.149 0.000 0.922 171 L HN 0.152 nan 8.230 nan 0.000 0.443 172 F N 0.331 120.403 119.950 0.202 0.000 2.126 172 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 172 F C 1.973 177.916 175.800 0.238 0.000 1.096 172 F CA 2.005 60.149 58.000 0.240 0.000 1.255 172 F CB -0.294 38.764 39.000 0.097 0.000 0.997 172 F HN 0.013 nan 8.300 nan 0.000 0.479 173 F N 0.237 120.468 119.950 0.468 0.000 2.317 173 F HA 0.009 4.535 4.527 -0.000 0.000 0.293 173 F C 2.436 178.501 175.800 0.443 0.000 1.085 173 F CA 1.179 59.458 58.000 0.464 0.000 1.390 173 F CB -0.768 38.599 39.000 0.612 0.000 1.077 173 F HN -0.017 nan 8.300 nan 0.000 0.517 174 E N 0.469 121.040 120.200 0.619 0.000 2.118 174 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 174 E C 1.771 178.546 176.600 0.292 0.000 0.992 174 E CA 1.753 58.434 56.400 0.467 0.000 0.804 174 E CB -0.050 29.900 29.700 0.416 0.000 0.741 174 E HN 0.230 nan 8.360 nan 0.000 0.458 175 N N 0.169 119.037 118.700 0.281 0.000 2.250 175 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 175 N C 1.724 177.297 175.510 0.106 0.000 1.017 175 N CA 0.588 53.789 53.050 0.252 0.000 0.866 175 N CB -0.299 38.426 38.487 0.396 0.000 0.985 175 N HN 0.180 nan 8.380 nan 0.000 0.429 176 L N 1.212 122.343 121.223 -0.154 0.000 1.989 176 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 176 L C 2.060 178.822 176.870 -0.179 0.000 1.071 176 L CA 1.707 56.134 54.840 -0.689 0.000 0.749 176 L CB -0.892 40.807 42.059 -0.600 0.000 0.890 176 L HN 0.130 nan 8.230 nan 0.000 0.431 177 A N -0.719 122.175 122.820 0.124 0.000 1.883 177 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 177 A C 2.471 179.957 177.584 -0.162 0.000 1.186 177 A CA 2.169 54.173 52.037 -0.054 0.000 0.624 177 A CB -0.718 18.381 19.000 0.165 0.000 0.822 177 A HN 0.491 nan 8.150 nan 0.000 0.444 178 K N -0.538 119.839 120.400 -0.038 0.000 2.032 178 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 178 K C 2.228 178.786 176.600 -0.070 0.000 1.048 178 K CA 1.336 57.600 56.287 -0.038 0.000 0.927 178 K CB -0.345 32.173 32.500 0.029 0.000 0.712 178 K HN 0.406 nan 8.250 nan 0.000 0.441 179 A N 0.759 123.553 122.820 -0.044 0.000 1.972 179 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 179 A C 2.067 179.596 177.584 -0.092 0.000 1.169 179 A CA 1.854 53.872 52.037 -0.031 0.000 0.635 179 A CB -0.461 18.577 19.000 0.063 0.000 0.810 179 A HN 0.439 nan 8.150 nan 0.000 0.446 180 A N -1.831 120.892 122.820 -0.163 0.000 2.251 180 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 180 A C 1.629 179.031 177.584 -0.303 0.000 1.187 180 A CA 1.089 53.026 52.037 -0.166 0.000 0.823 180 A CB -0.937 17.972 19.000 -0.151 0.000 0.846 180 A HN 1.895 nan 8.150 nan 0.000 0.486 181 G N -1.164 107.424 108.800 -0.354 0.000 2.132 181 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.228 181 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.228 181 G C 0.048 174.490 174.900 -0.765 0.000 1.000 181 G CA 0.380 45.185 45.100 -0.491 0.000 0.693 181 G HN 0.689 nan 8.290 nan 0.000 0.515 182 H N -0.914 117.973 119.070 -0.304 0.000 3.218 182 H HA 0.665 5.221 4.556 -0.000 0.000 0.303 182 H C -0.127 175.090 175.328 -0.186 0.000 1.605 182 H CA -0.444 55.435 56.048 -0.281 0.000 1.298 182 H CB 0.991 30.456 29.762 -0.495 0.000 1.856 182 H HN 0.313 nan 8.280 nan 0.000 0.656 183 Q N 0.571 120.392 119.800 0.034 0.000 2.397 183 Q HA 0.515 4.855 4.340 -0.000 0.000 0.275 183 Q C -1.030 174.982 176.000 0.020 0.000 1.090 183 Q CA -0.581 55.230 55.803 0.014 0.000 0.809 183 Q CB 2.846 31.583 28.738 -0.003 0.000 1.362 183 Q HN 0.321 nan 8.270 nan 0.000 0.431 184 L N 2.951 124.168 121.223 -0.009 0.000 2.457 184 L HA 0.329 4.669 4.340 -0.000 0.000 0.259 184 L C -1.076 175.628 176.870 -0.276 0.000 1.377 184 L CA -0.571 54.144 54.840 -0.209 0.000 0.887 184 L CB 0.958 42.932 42.059 -0.141 0.000 1.085 184 L HN 0.504 nan 8.230 nan 0.000 0.509 185 N N 1.181 119.751 118.700 -0.216 0.000 2.498 185 N HA 0.086 4.826 4.740 -0.000 0.000 0.277 185 N C 0.703 176.112 175.510 -0.168 0.000 1.208 185 N CA 0.064 53.047 53.050 -0.111 0.000 1.029 185 N CB 0.095 38.544 38.487 -0.064 0.000 1.403 185 N HN 0.311 nan 8.380 nan 0.000 0.500 186 F N 0.153 120.091 119.950 -0.020 0.000 2.502 186 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 186 F C 2.328 178.128 175.800 0.000 0.000 1.111 186 F CA 0.441 58.424 58.000 -0.029 0.000 1.445 186 F CB -0.137 38.875 39.000 0.020 0.000 1.081 186 F HN 0.396 nan 8.300 nan 0.000 0.558 187 S N -0.045 115.751 115.700 0.160 0.000 2.442 187 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 187 S C 1.645 176.283 174.600 0.063 0.000 1.007 187 S CA 0.862 59.124 58.200 0.103 0.000 0.965 187 S CB -0.786 62.459 63.200 0.076 0.000 0.773 187 S HN 0.466 nan 8.310 nan 0.000 0.504 188 L N 0.907 122.146 121.223 0.028 0.000 2.591 188 L HA 0.311 4.650 4.340 -0.000 0.000 0.228 188 L C -0.073 176.800 176.870 0.005 0.000 1.133 188 L CA -0.031 54.815 54.840 0.010 0.000 0.880 188 L CB -0.285 41.760 42.059 -0.024 0.000 1.033 188 L HN 0.279 nan 8.230 nan 0.000 0.450 189 I N 0.492 121.078 120.570 0.027 0.000 2.377 189 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 189 I C 0.817 176.979 176.117 0.076 0.000 0.987 189 I CA -0.175 61.146 61.300 0.035 0.000 1.185 189 I CB 1.616 39.645 38.000 0.049 0.000 1.341 189 I HN 0.052 nan 8.210 nan 0.000 0.455 190 T N 2.547 117.142 114.554 0.068 0.000 2.788 190 T HA 0.250 4.599 4.350 -0.000 0.000 0.287 190 T C 1.109 175.865 174.700 0.094 0.000 1.007 190 T CA -0.480 61.669 62.100 0.082 0.000 1.005 190 T CB 1.320 70.238 68.868 0.084 0.000 1.012 190 T HN 0.526 nan 8.240 nan 0.000 0.530 191 K N -0.026 120.431 120.400 0.094 0.000 2.147 191 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 191 K C 2.275 178.936 176.600 0.102 0.000 1.049 191 K CA 1.355 57.703 56.287 0.102 0.000 0.936 191 K CB -0.108 32.448 32.500 0.094 0.000 0.722 191 K HN 0.738 nan 8.250 nan 0.000 0.446 192 E N 1.120 121.375 120.200 0.092 0.000 2.047 192 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 192 E C 1.918 178.569 176.600 0.085 0.000 0.987 192 E CA 1.300 57.752 56.400 0.087 0.000 0.799 192 E CB 0.020 29.770 29.700 0.082 0.000 0.752 192 E HN 0.126 nan 8.360 nan 0.000 0.449 193 R N -0.657 119.888 120.500 0.075 0.000 2.081 193 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 193 R C 2.172 178.521 176.300 0.082 0.000 1.131 193 R CA 1.674 57.809 56.100 0.059 0.000 0.960 193 R CB -0.184 30.130 30.300 0.025 0.000 0.856 193 R HN 0.239 nan 8.270 nan 0.000 0.436 194 M N 0.022 119.689 119.600 0.111 0.000 2.159 194 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 194 M C 2.182 178.579 176.300 0.162 0.000 1.063 194 M CA 1.564 56.960 55.300 0.159 0.000 1.110 194 M CB -0.503 32.212 32.600 0.192 0.000 1.374 194 M HN 0.262 nan 8.290 nan 0.000 0.411 195 M N -0.523 119.158 119.600 0.135 0.000 2.086 195 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 195 M C 1.921 178.289 176.300 0.114 0.000 1.067 195 M CA 1.496 56.872 55.300 0.127 0.000 1.116 195 M CB -0.275 32.391 32.600 0.111 0.000 1.348 195 M HN 0.031 nan 8.290 nan 0.000 0.407 196 V N 0.098 120.072 119.914 0.100 0.000 2.358 196 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 196 V C 2.519 178.669 176.094 0.094 0.000 1.047 196 V CA 1.726 64.079 62.300 0.088 0.000 1.035 196 V CB -1.623 30.246 31.823 0.077 0.000 0.658 196 V HN 0.611 nan 8.190 nan 0.000 0.452 197 A N -0.305 122.578 122.820 0.106 0.000 1.877 197 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 197 A C 2.507 180.173 177.584 0.136 0.000 1.186 197 A CA 2.233 54.340 52.037 0.117 0.000 0.620 197 A CB -0.735 18.340 19.000 0.126 0.000 0.822 197 A HN 0.486 nan 8.150 nan 0.000 0.443 198 S N -0.423 115.377 115.700 0.166 0.000 2.356 198 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 198 S C 1.917 176.585 174.600 0.113 0.000 1.032 198 S CA 1.484 59.788 58.200 0.172 0.000 1.005 198 S CB -0.521 62.798 63.200 0.199 0.000 0.867 198 S HN 0.332 nan 8.310 nan 0.000 0.449 199 V N 2.083 122.055 119.914 0.097 0.000 2.392 199 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 199 V C 2.608 178.736 176.094 0.056 0.000 1.059 199 V CA 1.692 64.032 62.300 0.066 0.000 1.051 199 V CB -1.227 30.638 31.823 0.070 0.000 0.658 199 V HN 0.542 nan 8.190 nan 0.000 0.455 200 A N -0.169 122.691 122.820 0.066 0.000 1.902 200 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 200 A C 2.342 179.954 177.584 0.046 0.000 1.181 200 A CA 2.189 54.259 52.037 0.056 0.000 0.623 200 A CB -0.588 18.449 19.000 0.063 0.000 0.818 200 A HN 0.382 nan 8.150 nan 0.000 0.443 201 V N -0.565 119.382 119.914 0.055 0.000 2.488 201 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 201 V C 2.901 179.011 176.094 0.026 0.000 1.046 201 V CA 1.646 63.973 62.300 0.045 0.000 1.053 201 V CB -1.094 30.768 31.823 0.066 0.000 0.679 201 V HN 0.577 nan 8.190 nan 0.000 0.458 202 A N -0.490 122.341 122.820 0.019 0.000 2.016 202 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 202 A C 2.250 179.818 177.584 -0.026 0.000 1.162 202 A CA 1.658 53.683 52.037 -0.020 0.000 0.662 202 A CB -0.181 18.785 19.000 -0.057 0.000 0.812 202 A HN 0.618 nan 8.150 nan 0.000 0.450 203 E N -0.524 119.675 120.200 -0.002 0.000 2.110 203 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 203 E C 1.298 177.905 176.600 0.011 0.000 0.950 203 E CA 0.573 56.977 56.400 0.007 0.000 0.840 203 E CB 0.067 29.783 29.700 0.026 0.000 0.809 203 E HN 0.580 nan 8.360 nan 0.000 0.465 204 N N -0.474 118.235 118.700 0.015 0.000 2.356 204 N HA 0.051 4.791 4.740 -0.000 0.000 0.178 204 N C 0.895 176.411 175.510 0.009 0.000 1.075 204 N CA 0.866 53.925 53.050 0.014 0.000 0.889 204 N CB 1.333 39.830 38.487 0.018 0.000 0.999 204 N HN 0.306 nan 8.380 nan 0.000 0.464 205 G N 1.887 110.693 108.800 0.010 0.000 2.143 205 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 205 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 205 G C -0.394 174.513 174.900 0.011 0.000 0.991 205 G CA 0.259 45.363 45.100 0.008 0.000 0.689 205 G HN 0.392 nan 8.290 nan 0.000 0.522 206 D N 0.308 120.718 120.400 0.018 0.000 2.325 206 D HA 0.388 5.028 4.640 -0.000 0.000 0.251 206 D C 1.672 177.987 176.300 0.025 0.000 1.196 206 D CA -0.562 53.450 54.000 0.019 0.000 0.866 206 D CB 0.346 41.161 40.800 0.025 0.000 1.101 206 D HN 0.142 nan 8.370 nan 0.000 0.476 207 L N 2.945 124.176 121.223 0.014 0.000 2.509 207 L HA 0.064 4.403 4.340 -0.000 0.000 0.222 207 L C 1.884 178.767 176.870 0.022 0.000 1.123 207 L CA 0.168 55.013 54.840 0.008 0.000 0.856 207 L CB -0.028 42.020 42.059 -0.019 0.000 0.985 207 L HN 0.461 nan 8.230 nan 0.000 0.456 208 E N 0.934 121.153 120.200 0.032 0.000 2.038 208 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 208 E C -0.564 176.098 176.600 0.103 0.000 1.000 208 E CA 1.324 57.753 56.400 0.048 0.000 0.803 208 E CB -0.924 28.797 29.700 0.035 0.000 0.750 208 E HN 0.403 nan 8.360 nan 0.000 0.448 209 P HA -0.196 nan 4.420 nan 0.000 0.216 209 P C 1.347 178.726 177.300 0.132 0.000 1.153 209 P CA 1.355 64.539 63.100 0.141 0.000 0.858 209 P CB 0.025 31.787 31.700 0.104 0.000 0.789 210 M N -1.201 118.462 119.600 0.105 0.000 2.156 210 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 210 M C 2.156 178.531 176.300 0.126 0.000 1.067 210 M CA 1.767 57.136 55.300 0.114 0.000 1.131 210 M CB -1.328 31.303 32.600 0.051 0.000 1.368 210 M HN 0.042 nan 8.290 nan 0.000 0.416 211 Q N -0.995 118.839 119.800 0.058 0.000 2.061 211 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 211 Q C 2.106 178.204 176.000 0.164 0.000 0.984 211 Q CA 1.814 57.647 55.803 0.050 0.000 0.846 211 Q CB -0.468 28.281 28.738 0.018 0.000 0.902 211 Q HN 0.480 nan 8.270 nan 0.000 0.421 212 H N 0.893 119.993 119.070 0.050 0.000 2.319 212 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 212 H C 1.880 177.242 175.328 0.057 0.000 1.092 212 H CA 1.689 57.768 56.048 0.052 0.000 1.302 212 H CB -0.462 29.332 29.762 0.053 0.000 1.373 212 H HN 0.255 nan 8.280 nan 0.000 0.497 213 L N -0.937 120.342 121.223 0.093 0.000 1.994 213 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 213 L C 2.276 179.127 176.870 -0.031 0.000 1.071 213 L CA 1.557 56.375 54.840 -0.037 0.000 0.745 213 L CB -0.522 41.539 42.059 0.003 0.000 0.892 213 L HN 0.173 nan 8.230 nan 0.000 0.431 214 F N 0.237 120.106 119.950 -0.136 0.000 2.216 214 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 214 F C 2.546 178.298 175.800 -0.081 0.000 1.085 214 F CA 1.298 59.205 58.000 -0.156 0.000 1.326 214 F CB -0.116 38.803 39.000 -0.136 0.000 1.027 214 F HN 0.252 nan 8.300 nan 0.000 0.497 215 E N 0.873 121.171 120.200 0.164 0.000 2.051 215 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 215 E C 1.622 178.263 176.600 0.068 0.000 0.991 215 E CA 1.946 58.418 56.400 0.119 0.000 0.799 215 E CB -0.383 29.402 29.700 0.142 0.000 0.748 215 E HN 0.213 nan 8.360 nan 0.000 0.449 216 D N -0.210 120.223 120.400 0.055 0.000 2.144 216 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 216 D C 1.628 177.889 176.300 -0.065 0.000 0.984 216 D CA 0.799 54.799 54.000 0.001 0.000 0.834 216 D CB -0.084 40.690 40.800 -0.043 0.000 0.955 216 D HN 0.256 nan 8.370 nan 0.000 0.465 217 I N 0.464 120.950 120.570 -0.141 0.000 2.928 217 I HA -0.081 4.089 4.170 -0.000 0.000 0.266 217 I C 1.980 178.002 176.117 -0.158 0.000 1.234 217 I CA 0.850 62.012 61.300 -0.231 0.000 1.483 217 I CB -0.742 36.958 38.000 -0.501 0.000 1.097 217 I HN -0.026 nan 8.210 nan 0.000 0.455 218 S N -0.834 114.824 115.700 -0.070 0.000 2.564 218 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 218 S C 0.966 175.580 174.600 0.023 0.000 1.067 218 S CA -0.302 57.897 58.200 -0.003 0.000 0.908 218 S CB -0.141 63.099 63.200 0.067 0.000 0.809 218 S HN 0.321 nan 8.310 nan 0.000 0.491 219 N N 3.825 122.540 118.700 0.025 0.000 2.431 219 N HA 0.248 4.988 4.740 -0.000 0.000 0.265 219 N C -2.074 173.447 175.510 0.018 0.000 1.184 219 N CA -1.713 51.357 53.050 0.032 0.000 0.943 219 N CB 1.237 39.748 38.487 0.040 0.000 1.080 219 N HN 0.010 nan 8.380 nan 0.000 0.477 220 P HA -0.123 nan 4.420 nan 0.000 0.216 220 P C 0.845 178.150 177.300 0.008 0.000 1.150 220 P CA 1.087 64.193 63.100 0.009 0.000 0.837 220 P CB 0.374 32.081 31.700 0.011 0.000 0.786 221 E N -0.208 120.003 120.200 0.018 0.000 2.204 221 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 221 E C 1.571 178.179 176.600 0.014 0.000 0.990 221 E CA 1.318 57.729 56.400 0.019 0.000 0.821 221 E CB -0.284 29.437 29.700 0.036 0.000 0.750 221 E HN 0.181 nan 8.360 nan 0.000 0.477 222 K N -0.756 119.652 120.400 0.014 0.000 2.308 222 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 222 K C 1.997 178.589 176.600 -0.012 0.000 1.049 222 K CA 0.283 56.573 56.287 0.005 0.000 0.991 222 K CB 0.232 32.745 32.500 0.022 0.000 0.836 222 K HN 0.109 nan 8.250 nan 0.000 0.500 223 I N 2.462 123.024 120.570 -0.013 0.000 2.163 223 I HA -0.334 3.835 4.170 -0.000 0.000 0.243 223 I C 2.558 178.666 176.117 -0.014 0.000 1.085 223 I CA 1.490 62.778 61.300 -0.021 0.000 1.347 223 I CB -0.314 37.672 38.000 -0.023 0.000 1.044 223 I HN 0.204 nan 8.210 nan 0.000 0.408 224 R N 1.377 121.870 120.500 -0.012 0.000 2.096 224 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 224 R C 2.148 178.442 176.300 -0.009 0.000 1.127 224 R CA 1.313 57.406 56.100 -0.012 0.000 0.968 224 R CB -0.831 29.461 30.300 -0.013 0.000 0.861 224 R HN 0.340 nan 8.270 nan 0.000 0.440 225 L N 0.895 122.108 121.223 -0.017 0.000 2.017 225 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 225 L C 2.658 179.529 176.870 0.001 0.000 1.073 225 L CA 1.287 56.111 54.840 -0.026 0.000 0.745 225 L CB -0.406 41.616 42.059 -0.061 0.000 0.894 225 L HN 0.220 nan 8.230 nan 0.000 0.432 226 L N -0.488 120.734 121.223 -0.002 0.000 2.056 226 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 226 L C 2.655 179.574 176.870 0.082 0.000 1.078 226 L CA 1.250 56.111 54.840 0.035 0.000 0.749 226 L CB -0.303 41.754 42.059 -0.003 0.000 0.901 226 L HN 0.196 nan 8.230 nan 0.000 0.433 227 K N -0.070 120.354 120.400 0.041 0.000 2.044 227 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 227 K C 2.008 178.643 176.600 0.058 0.000 1.049 227 K CA 2.079 58.388 56.287 0.037 0.000 0.927 227 K CB -0.144 32.360 32.500 0.006 0.000 0.713 227 K HN 0.280 nan 8.250 nan 0.000 0.443 228 E N 0.024 120.255 120.200 0.052 0.000 2.058 228 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 228 E C 1.895 178.567 176.600 0.120 0.000 0.997 228 E CA 1.429 57.868 56.400 0.065 0.000 0.801 228 E CB -0.177 29.550 29.700 0.045 0.000 0.746 228 E HN 0.293 nan 8.360 nan 0.000 0.450 229 F N 0.785 120.718 119.950 -0.029 0.000 2.084 229 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 229 F C 2.210 177.960 175.800 -0.083 0.000 1.111 229 F CA 1.469 59.426 58.000 -0.072 0.000 1.224 229 F CB -0.178 38.752 39.000 -0.116 0.000 0.991 229 F HN 0.048 nan 8.300 nan 0.000 0.471 230 M N -0.052 119.550 119.600 0.003 0.000 2.195 230 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 230 M C 2.261 178.464 176.300 -0.162 0.000 1.066 230 M CA 2.005 57.237 55.300 -0.112 0.000 1.089 230 M CB -1.925 30.690 32.600 0.025 0.000 1.377 230 M HN 0.451 nan 8.290 nan 0.000 0.411 231 H N 0.899 119.875 119.070 -0.156 0.000 2.319 231 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 231 H C 1.975 177.184 175.328 -0.198 0.000 1.097 231 H CA 3.099 59.064 56.048 -0.140 0.000 1.285 231 H CB -0.353 29.354 29.762 -0.093 0.000 1.368 231 H HN 0.452 nan 8.280 nan 0.000 0.495 232 T N -1.860 112.406 114.554 -0.480 0.000 2.929 232 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 232 T C 1.868 176.271 174.700 -0.496 0.000 1.085 232 T CA 1.345 63.123 62.100 -0.536 0.000 1.125 232 T CB -0.276 68.347 68.868 -0.407 0.000 0.874 232 T HN 0.247 nan 8.240 nan 0.000 0.494 233 M N 0.550 119.849 119.600 -0.502 0.000 2.394 233 M HA 0.246 4.726 4.480 -0.000 0.000 0.264 233 M C 1.108 177.249 176.300 -0.265 0.000 1.073 233 M CA 0.552 55.628 55.300 -0.373 0.000 1.111 233 M CB -1.033 31.361 32.600 -0.344 0.000 1.401 233 M HN 0.275 nan 8.290 nan 0.000 0.448 234 K N 1.993 122.223 120.400 -0.284 0.000 2.453 234 K HA -0.064 4.256 4.320 -0.000 0.000 0.280 234 K C 0.016 176.514 176.600 -0.171 0.000 1.045 234 K CA 0.366 56.533 56.287 -0.201 0.000 1.059 234 K CB -0.054 32.328 32.500 -0.196 0.000 0.901 234 K HN 0.341 nan 8.250 nan 0.000 0.475 235 N N 0.785 119.416 118.700 -0.115 0.000 2.741 235 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 235 N C 0.430 175.887 175.510 -0.090 0.000 1.112 235 N CA 1.342 54.339 53.050 -0.088 0.000 0.750 235 N CB -1.228 37.213 38.487 -0.076 0.000 1.119 235 N HN 0.804 nan 8.380 nan 0.000 0.561 236 T N -4.867 109.623 114.554 -0.107 0.000 3.043 236 T HA 0.318 4.668 4.350 -0.000 0.000 0.263 236 T C 1.791 176.453 174.700 -0.063 0.000 1.094 236 T CA 1.095 63.138 62.100 -0.094 0.000 1.127 236 T CB 0.305 69.100 68.868 -0.122 0.000 0.905 236 T HN 0.867 nan 8.240 nan 0.000 0.490 237 G N 1.200 109.966 108.800 -0.057 0.000 2.194 237 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 237 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 237 G C 0.222 175.104 174.900 -0.030 0.000 0.987 237 G CA 0.099 45.177 45.100 -0.037 0.000 0.635 237 G HN 0.819 nan 8.290 nan 0.000 0.520 238 R N 0.585 121.061 120.500 -0.041 0.000 2.549 238 R HA 0.727 5.067 4.340 -0.000 0.000 0.259 238 R C -0.413 175.872 176.300 -0.024 0.000 1.095 238 R CA -0.686 55.399 56.100 -0.025 0.000 1.148 238 R CB 0.482 30.762 30.300 -0.032 0.000 1.181 238 R HN 0.114 nan 8.270 nan 0.000 0.571 239 N N 1.396 120.096 118.700 0.001 0.000 2.607 239 N HA 0.156 4.896 4.740 -0.000 0.000 0.271 239 N C -0.676 174.859 175.510 0.041 0.000 1.142 239 N CA -0.283 52.774 53.050 0.011 0.000 0.810 239 N CB 1.432 39.930 38.487 0.018 0.000 1.306 239 N HN 0.355 nan 8.380 nan 0.000 0.536 240 V N 2.314 122.249 119.914 0.036 0.000 3.305 240 V HA -0.077 4.043 4.120 -0.000 0.000 0.269 240 V C 2.031 178.186 176.094 0.101 0.000 1.157 240 V CA 0.798 63.152 62.300 0.091 0.000 1.157 240 V CB -0.787 31.084 31.823 0.079 0.000 0.772 240 V HN 0.670 nan 8.190 nan 0.000 0.498 241 N N 1.214 119.958 118.700 0.073 0.000 2.192 241 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 241 N C 1.272 176.833 175.510 0.085 0.000 1.013 241 N CA 1.857 54.952 53.050 0.075 0.000 0.863 241 N CB -0.051 38.473 38.487 0.061 0.000 0.990 241 N HN 0.612 nan 8.380 nan 0.000 0.430 242 D N -0.090 120.362 120.400 0.086 0.000 2.264 242 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 242 D C 0.315 176.673 176.300 0.098 0.000 0.966 242 D CA 0.964 55.016 54.000 0.086 0.000 0.864 242 D CB 0.180 41.028 40.800 0.080 0.000 0.933 242 D HN 0.145 nan 8.370 nan 0.000 0.499 243 R N 0.811 121.388 120.500 0.127 0.000 2.494 243 R HA 0.346 4.686 4.340 -0.000 0.000 0.305 243 R C -2.682 173.706 176.300 0.147 0.000 0.959 243 R CA -2.032 54.159 56.100 0.152 0.000 0.864 243 R CB 1.576 32.030 30.300 0.258 0.000 1.159 243 R HN -0.061 nan 8.270 nan 0.000 0.446 244 P HA 0.048 nan 4.420 nan 0.000 0.271 244 P C -0.552 176.796 177.300 0.081 0.000 1.233 244 P CA -0.104 63.041 63.100 0.076 0.000 0.764 244 P CB 0.734 32.465 31.700 0.052 0.000 0.825 245 V N 5.803 125.744 119.914 0.044 0.000 2.384 245 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 245 V C 0.294 176.324 176.094 -0.106 0.000 1.020 245 V CA -0.157 62.126 62.300 -0.030 0.000 0.850 245 V CB 1.073 32.883 31.823 -0.022 0.000 0.987 245 V HN 0.517 nan 8.190 nan 0.000 0.436 246 M N 4.074 123.581 119.600 -0.156 0.000 2.593 246 M HA 0.599 5.079 4.480 -0.000 0.000 0.290 246 M C -0.990 175.211 176.300 -0.164 0.000 1.244 246 M CA -0.642 54.564 55.300 -0.156 0.000 0.857 246 M CB 2.633 35.170 32.600 -0.104 0.000 1.738 246 M HN 0.284 nan 8.290 nan 0.000 0.461 247 V N 1.879 121.746 119.914 -0.077 0.000 2.465 247 V HA 0.589 4.709 4.120 -0.000 0.000 0.279 247 V C 0.211 176.330 176.094 0.041 0.000 1.045 247 V CA -0.995 61.274 62.300 -0.051 0.000 0.938 247 V CB 1.303 33.125 31.823 -0.003 0.000 0.986 247 V HN 0.950 nan 8.190 nan 0.000 0.467 248 A N 5.216 127.996 122.820 -0.065 0.000 2.548 248 A HA 0.139 4.459 4.320 -0.000 0.000 0.247 248 A C 0.507 178.190 177.584 0.165 0.000 1.067 248 A CA 0.209 52.224 52.037 -0.037 0.000 0.757 248 A CB -0.262 18.766 19.000 0.047 0.000 0.996 248 A HN 0.827 nan 8.150 nan 0.000 0.504 249 K N 1.893 122.435 120.400 0.237 0.000 2.382 249 K HA 0.089 4.409 4.320 -0.000 0.000 0.275 249 K C -0.187 176.442 176.600 0.048 0.000 1.009 249 K CA 0.076 56.377 56.287 0.023 0.000 0.970 249 K CB 0.376 32.795 32.500 -0.134 0.000 0.934 249 K HN 0.733 nan 8.250 nan 0.000 0.479 250 E N 0.520 120.709 120.200 -0.018 0.000 2.299 250 E HA 0.106 4.455 4.350 -0.000 0.000 0.272 250 E C 0.835 177.396 176.600 -0.065 0.000 1.043 250 E CA 1.114 57.489 56.400 -0.041 0.000 0.895 250 E CB 0.789 30.465 29.700 -0.040 0.000 1.011 250 E HN 0.793 nan 8.360 nan 0.000 0.432 251 G N 3.306 112.054 108.800 -0.088 0.000 2.349 251 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.213 251 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.213 251 G C 0.139 174.967 174.900 -0.120 0.000 1.044 251 G CA -0.346 44.694 45.100 -0.100 0.000 0.633 251 G HN 0.496 nan 8.290 nan 0.000 0.506 252 E N 0.998 121.129 120.200 -0.115 0.000 2.374 252 E HA 0.492 4.842 4.350 -0.000 0.000 0.260 252 E C -0.549 175.901 176.600 -0.250 0.000 1.101 252 E CA 0.390 56.664 56.400 -0.210 0.000 0.907 252 E CB 0.827 30.354 29.700 -0.288 0.000 1.014 252 E HN 0.158 nan 8.360 nan 0.000 0.427 253 T N 1.983 116.329 114.554 -0.347 0.000 2.792 253 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 253 T C -1.145 173.376 174.700 -0.299 0.000 0.990 253 T CA -0.516 61.452 62.100 -0.221 0.000 0.960 253 T CB 0.199 68.988 68.868 -0.133 0.000 0.939 253 T HN 0.236 nan 8.240 nan 0.000 0.439 254 Y N 1.004 121.354 120.300 0.082 0.000 2.429 254 Y HA 0.634 5.183 4.550 -0.000 0.000 0.342 254 Y C 0.692 176.682 175.900 0.150 0.000 1.004 254 Y CA -0.919 57.258 58.100 0.129 0.000 1.075 254 Y CB 2.224 40.798 38.460 0.190 0.000 1.214 254 Y HN 0.486 nan 8.280 nan 0.000 0.455 255 T N 1.363 116.065 114.554 0.246 0.000 2.881 255 T HA 0.802 5.152 4.350 -0.000 0.000 0.290 255 T C -0.163 174.630 174.700 0.155 0.000 1.000 255 T CA 0.104 62.311 62.100 0.179 0.000 0.978 255 T CB 1.009 69.941 68.868 0.107 0.000 0.997 255 T HN 1.030 nan 8.240 nan 0.000 0.443 256 G N 2.283 111.170 108.800 0.144 0.000 2.512 256 G HA2 0.533 4.493 3.960 -0.000 0.000 0.186 256 G HA3 0.533 4.493 3.960 -0.000 0.000 0.186 256 G C -0.709 174.258 174.900 0.113 0.000 1.189 256 G CA 0.068 45.235 45.100 0.112 0.000 0.994 256 G HN 1.144 nan 8.290 nan 0.000 0.506 257 T N -2.241 112.379 114.554 0.110 0.000 2.848 257 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 257 T C -1.137 173.670 174.700 0.178 0.000 0.995 257 T CA -0.510 61.664 62.100 0.123 0.000 0.970 257 T CB 1.995 70.911 68.868 0.080 0.000 0.976 257 T HN 0.756 nan 8.240 nan 0.000 0.441 258 Y N 2.940 123.270 120.300 0.050 0.000 2.465 258 Y HA 0.330 4.880 4.550 -0.000 0.000 0.331 258 Y C 1.261 177.212 175.900 0.085 0.000 1.102 258 Y CA -0.888 57.247 58.100 0.058 0.000 1.358 258 Y CB 0.665 39.131 38.460 0.011 0.000 1.213 258 Y HN 0.646 nan 8.280 nan 0.000 0.525 259 R N 3.643 123.967 120.500 -0.293 0.000 2.362 259 R HA 0.275 4.615 4.340 -0.000 0.000 0.227 259 R C 0.130 176.210 176.300 -0.368 0.000 0.905 259 R CA 0.541 56.529 56.100 -0.186 0.000 1.067 259 R CB -0.153 30.196 30.300 0.081 0.000 1.078 259 R HN 0.999 nan 8.270 nan 0.000 0.516 260 G N 0.135 108.334 108.800 -1.003 0.000 2.650 260 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 260 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 260 G C -0.939 173.781 174.900 -0.301 0.000 1.205 260 G CA -0.461 44.265 45.100 -0.623 0.000 0.781 260 G HN 0.317 nan 8.290 nan 0.000 0.648 261 A N 0.035 122.858 122.820 0.006 0.000 2.261 261 A HA 1.091 5.411 4.320 -0.000 0.000 0.323 261 A C 0.933 178.583 177.584 0.110 0.000 1.107 261 A CA 0.615 52.756 52.037 0.173 0.000 0.883 261 A CB 1.527 20.680 19.000 0.255 0.000 1.251 261 A HN 2.513 nan 8.150 nan 0.000 0.502 262 G N -1.761 107.111 108.800 0.120 0.000 3.135 262 G HA2 0.474 4.434 3.960 -0.000 0.000 0.278 262 G HA3 0.474 4.434 3.960 -0.000 0.000 0.278 262 G C 0.402 175.343 174.900 0.068 0.000 1.302 262 G CA -0.442 44.705 45.100 0.078 0.000 0.880 262 G HN 0.552 nan 8.290 nan 0.000 0.574 263 L N -0.498 120.750 121.223 0.042 0.000 2.007 263 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 263 L C 2.824 179.712 176.870 0.029 0.000 1.073 263 L CA 1.414 56.271 54.840 0.030 0.000 0.744 263 L CB -0.200 41.866 42.059 0.011 0.000 0.898 263 L HN 0.619 nan 8.230 nan 0.000 0.435 264 E N -0.975 119.237 120.200 0.019 0.000 2.190 264 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 264 E C 0.705 177.307 176.600 0.004 0.000 0.978 264 E CA 0.471 56.873 56.400 0.003 0.000 0.839 264 E CB 0.345 30.038 29.700 -0.011 0.000 0.787 264 E HN 0.445 nan 8.360 nan 0.000 0.473 265 G N 0.285 109.101 108.800 0.027 0.000 2.649 265 G HA2 0.473 4.433 3.960 -0.000 0.000 0.290 265 G HA3 0.473 4.433 3.960 -0.000 0.000 0.290 265 G C -1.357 173.599 174.900 0.093 0.000 1.426 265 G CA -0.889 44.214 45.100 0.005 0.000 0.794 265 G HN 0.108 nan 8.290 nan 0.000 0.483 266 F N -1.338 118.598 119.950 -0.023 0.000 2.679 266 F HA 0.953 5.480 4.527 -0.000 0.000 0.341 266 F C -0.019 175.757 175.800 -0.041 0.000 1.095 266 F CA -1.422 56.572 58.000 -0.009 0.000 1.004 266 F CB 1.622 40.667 39.000 0.074 0.000 1.388 266 F HN 0.851 nan 8.300 nan 0.000 0.505 267 A N 1.288 124.204 122.820 0.159 0.000 2.414 267 A HA 0.793 5.113 4.320 -0.000 0.000 0.306 267 A C -1.509 176.175 177.584 0.166 0.000 1.054 267 A CA -0.793 51.275 52.037 0.051 0.000 0.724 267 A CB 1.323 20.421 19.000 0.164 0.000 1.267 267 A HN 0.835 nan 8.150 nan 0.000 0.418 268 L N 0.567 121.861 121.223 0.119 0.000 2.298 268 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 268 L C -0.345 176.548 176.870 0.039 0.000 1.010 268 L CA -1.050 53.873 54.840 0.138 0.000 0.812 268 L CB 1.978 44.133 42.059 0.160 0.000 1.331 268 L HN 0.813 nan 8.230 nan 0.000 0.450 269 N N 0.034 118.735 118.700 0.001 0.000 2.531 269 N HA 0.407 5.147 4.740 -0.000 0.000 0.268 269 N C -1.610 173.874 175.510 -0.044 0.000 1.023 269 N CA -0.282 52.690 53.050 -0.130 0.000 0.896 269 N CB 1.510 39.903 38.487 -0.156 0.000 1.233 269 N HN 0.229 nan 8.380 nan 0.000 0.512 270 V N 4.641 124.530 119.914 -0.041 0.000 2.284 270 V HA 0.347 4.467 4.120 -0.000 0.000 0.274 270 V C 0.059 176.156 176.094 0.006 0.000 1.023 270 V CA -0.838 61.480 62.300 0.031 0.000 0.808 270 V CB 0.624 32.520 31.823 0.122 0.000 1.035 270 V HN 0.788 nan 8.190 nan 0.000 0.445 271 K N 3.633 124.031 120.400 -0.003 0.000 3.257 271 K HA -0.234 4.085 4.320 -0.000 0.000 0.270 271 K C 1.128 177.712 176.600 -0.026 0.000 0.984 271 K CA 0.615 56.899 56.287 -0.005 0.000 0.739 271 K CB -1.389 31.122 32.500 0.019 0.000 1.351 271 K HN 1.506 nan 8.250 nan 0.000 0.463 272 G N -1.641 107.114 108.800 -0.075 0.000 2.159 272 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 272 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 272 G C 0.070 174.889 174.900 -0.135 0.000 0.977 272 G CA 0.225 45.267 45.100 -0.098 0.000 0.652 272 G HN 0.987 nan 8.290 nan 0.000 0.531 273 A N -0.461 122.269 122.820 -0.150 0.000 2.342 273 A HA 0.783 5.103 4.320 -0.000 0.000 0.323 273 A C -0.637 176.812 177.584 -0.225 0.000 1.125 273 A CA -0.732 51.240 52.037 -0.110 0.000 0.785 273 A CB 0.923 19.916 19.000 -0.011 0.000 1.221 273 A HN 0.592 nan 8.150 nan 0.000 0.463 274 Y N 2.794 123.046 120.300 -0.080 0.000 2.383 274 Y HA 0.354 4.904 4.550 -0.000 0.000 0.344 274 Y C 0.343 176.065 175.900 -0.297 0.000 0.986 274 Y CA -0.346 57.631 58.100 -0.205 0.000 1.175 274 Y CB 0.709 38.953 38.460 -0.361 0.000 1.152 274 Y HN 0.370 nan 8.280 nan 0.000 0.511 275 I N 5.506 125.981 120.570 -0.158 0.000 2.385 275 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 275 I C -0.024 175.881 176.117 -0.352 0.000 0.988 275 I CA -1.033 60.092 61.300 -0.291 0.000 1.265 275 I CB 1.138 38.894 38.000 -0.407 0.000 1.388 275 I HN 0.534 nan 8.210 nan 0.000 0.480 276 I N 4.142 124.466 120.570 -0.409 0.000 2.474 276 I HA 0.658 4.828 4.170 -0.000 0.000 0.294 276 I C 0.353 176.155 176.117 -0.524 0.000 1.005 276 I CA -0.260 60.747 61.300 -0.487 0.000 1.113 276 I CB 2.281 40.033 38.000 -0.413 0.000 1.289 276 I HN 0.672 nan 8.210 nan 0.000 0.436 277 G N 3.926 112.164 108.800 -0.936 0.000 2.563 277 G HA2 0.259 4.219 3.960 -0.000 0.000 0.302 277 G HA3 0.259 4.219 3.960 -0.000 0.000 0.302 277 G C -1.421 173.109 174.900 -0.616 0.000 1.301 277 G CA -0.657 43.950 45.100 -0.822 0.000 0.965 277 G HN 0.611 nan 8.290 nan 0.000 0.480 278 N N 1.022 119.611 118.700 -0.185 0.000 2.513 278 N HA 0.037 4.776 4.740 -0.000 0.000 0.268 278 N C 1.262 176.766 175.510 -0.011 0.000 1.180 278 N CA -0.448 52.481 53.050 -0.202 0.000 0.948 278 N CB 1.202 39.379 38.487 -0.518 0.000 1.083 278 N HN 0.411 nan 8.380 nan 0.000 0.455 279 I N 2.681 123.293 120.570 0.070 0.000 2.361 279 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 279 I C 0.758 176.935 176.117 0.100 0.000 1.133 279 I CA 1.230 62.648 61.300 0.197 0.000 1.413 279 I CB 0.064 38.143 38.000 0.132 0.000 1.073 279 I HN 0.598 nan 8.210 nan 0.000 0.424 280 D N -0.413 119.983 120.400 -0.006 0.000 2.371 280 D HA -0.125 4.515 4.640 -0.000 0.000 0.221 280 D C 1.554 177.949 176.300 0.158 0.000 0.986 280 D CA 0.759 54.773 54.000 0.025 0.000 0.899 280 D CB -0.201 40.587 40.800 -0.022 0.000 0.902 280 D HN 0.475 nan 8.370 nan 0.000 0.530 281 H N -0.088 119.131 119.070 0.247 0.000 2.548 281 H HA 0.204 4.760 4.556 -0.000 0.000 0.265 281 H C 0.888 176.462 175.328 0.409 0.000 0.969 281 H CA -0.072 56.187 56.048 0.352 0.000 1.155 281 H CB 0.269 30.358 29.762 0.546 0.000 1.394 281 H HN 0.132 nan 8.280 nan 0.000 0.570 282 L N 2.522 123.945 121.223 0.334 0.000 2.397 282 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 282 L C -1.813 175.124 176.870 0.111 0.000 1.148 282 L CA -1.889 53.039 54.840 0.147 0.000 0.825 282 L CB 0.651 42.626 42.059 -0.140 0.000 1.117 282 L HN -0.082 nan 8.230 nan 0.000 0.456 283 P HA 0.062 nan 4.420 nan 0.000 0.262 283 P C -2.067 175.238 177.300 0.007 0.000 1.199 283 P CA -0.981 62.148 63.100 0.047 0.000 0.763 283 P CB 0.197 31.916 31.700 0.032 0.000 0.790 284 P HA -0.226 nan 4.420 nan 0.000 0.218 284 P C 0.983 178.272 177.300 -0.018 0.000 1.150 284 P CA 1.636 64.736 63.100 0.000 0.000 0.841 284 P CB 0.008 31.715 31.700 0.011 0.000 0.784 285 E N -1.244 118.946 120.200 -0.018 0.000 2.299 285 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 285 E C 2.146 178.717 176.600 -0.047 0.000 0.998 285 E CA 0.326 56.711 56.400 -0.026 0.000 0.851 285 E CB -0.215 29.476 29.700 -0.016 0.000 0.795 285 E HN 0.408 nan 8.360 nan 0.000 0.492 286 Q N 0.850 120.613 119.800 -0.063 0.000 2.016 286 Q HA -0.114 4.225 4.340 -0.000 0.000 0.200 286 Q C 2.370 178.278 176.000 -0.153 0.000 0.978 286 Q CA 0.823 56.562 55.803 -0.107 0.000 0.833 286 Q CB -0.097 28.567 28.738 -0.124 0.000 0.895 286 Q HN 0.304 nan 8.270 nan 0.000 0.427 287 L N 1.007 122.137 121.223 -0.154 0.000 2.089 287 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 287 L C 2.170 178.977 176.870 -0.105 0.000 1.079 287 L CA 1.526 56.270 54.840 -0.160 0.000 0.758 287 L CB -0.134 41.862 42.059 -0.105 0.000 0.891 287 L HN 0.216 nan 8.230 nan 0.000 0.433 288 K N -0.145 120.212 120.400 -0.072 0.000 2.026 288 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 288 K C 0.878 177.449 176.600 -0.048 0.000 1.048 288 K CA 1.122 57.381 56.287 -0.045 0.000 0.929 288 K CB -0.043 32.438 32.500 -0.032 0.000 0.713 288 K HN 0.334 nan 8.250 nan 0.000 0.439 289 I N 1.706 122.238 120.570 -0.065 0.000 2.886 289 I HA 0.166 4.336 4.170 -0.000 0.000 0.311 289 I C -1.059 175.001 176.117 -0.094 0.000 1.287 289 I CA -0.503 60.762 61.300 -0.058 0.000 0.995 289 I CB 0.561 38.535 38.000 -0.043 0.000 1.962 289 I HN -0.002 nan 8.210 nan 0.000 0.586 290 L N 3.498 124.645 121.223 -0.126 0.000 2.427 290 L HA 0.433 4.772 4.340 -0.000 0.000 0.264 290 L C -0.319 176.498 176.870 -0.089 0.000 0.989 290 L CA -0.180 54.527 54.840 -0.221 0.000 0.865 290 L CB 1.116 42.871 42.059 -0.507 0.000 1.209 290 L HN 0.184 nan 8.230 nan 0.000 0.430 291 K N 4.209 124.621 120.400 0.021 0.000 2.106 291 K HA 0.607 4.927 4.320 -0.000 0.000 0.246 291 K C -2.455 174.310 176.600 0.274 0.000 0.987 291 K CA -1.708 54.660 56.287 0.135 0.000 0.904 291 K CB 0.562 33.106 32.500 0.073 0.000 1.071 291 K HN 0.241 nan 8.250 nan 0.000 0.453 292 P HA 0.059 nan 4.420 nan 0.000 0.271 292 P C 0.269 177.646 177.300 0.129 0.000 1.226 292 P CA 0.527 63.727 63.100 0.168 0.000 0.765 292 P CB 0.707 32.444 31.700 0.062 0.000 0.835 293 G N 2.348 111.234 108.800 0.143 0.000 2.218 293 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 293 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 293 G C -0.183 174.780 174.900 0.105 0.000 0.994 293 G CA -0.486 44.676 45.100 0.103 0.000 0.637 293 G HN 0.479 nan 8.290 nan 0.000 0.505 294 D N 1.710 122.187 120.400 0.129 0.000 2.424 294 D HA 0.415 5.055 4.640 -0.000 0.000 0.244 294 D C 0.757 177.107 176.300 0.083 0.000 1.134 294 D CA 0.347 54.393 54.000 0.077 0.000 0.881 294 D CB 0.707 41.524 40.800 0.028 0.000 1.191 294 D HN 0.360 nan 8.370 nan 0.000 0.445 295 K N 2.271 122.704 120.400 0.055 0.000 2.379 295 K HA 0.344 4.664 4.320 -0.000 0.000 0.284 295 K C 0.149 176.775 176.600 0.044 0.000 1.044 295 K CA -0.042 56.280 56.287 0.059 0.000 0.974 295 K CB 0.442 32.970 32.500 0.045 0.000 0.962 295 K HN 0.445 nan 8.250 nan 0.000 0.474 296 I N -0.952 119.659 120.570 0.069 0.000 2.619 296 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 296 I C -0.764 175.426 176.117 0.122 0.000 1.100 296 I CA -0.814 60.520 61.300 0.057 0.000 1.043 296 I CB 2.348 40.341 38.000 -0.012 0.000 1.239 296 I HN 0.264 nan 8.210 nan 0.000 0.420 297 T N 5.645 120.270 114.554 0.119 0.000 2.845 297 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 297 T C -0.909 173.945 174.700 0.256 0.000 0.980 297 T CA -0.076 62.123 62.100 0.166 0.000 1.071 297 T CB 1.159 70.087 68.868 0.100 0.000 0.941 297 T HN 0.465 nan 8.240 nan 0.000 0.487 298 F N 1.768 121.800 119.950 0.136 0.000 2.588 298 F HA 0.602 5.129 4.527 -0.000 0.000 0.310 298 F C -0.867 175.041 175.800 0.181 0.000 1.082 298 F CA -0.685 57.416 58.000 0.170 0.000 0.929 298 F CB 2.004 41.166 39.000 0.270 0.000 1.254 298 F HN 0.456 nan 8.300 nan 0.000 0.455 299 T N 4.648 118.805 114.554 -0.661 0.000 2.881 299 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 299 T C -0.602 173.554 174.700 -0.908 0.000 0.990 299 T CA -0.473 61.272 62.100 -0.591 0.000 0.976 299 T CB 1.270 69.980 68.868 -0.264 0.000 0.970 299 T HN 0.838 nan 8.240 nan 0.000 0.438 300 A N 5.936 128.352 122.820 -0.673 0.000 2.450 300 A HA 0.583 4.903 4.320 -0.000 0.000 0.255 300 A C -1.863 175.539 177.584 -0.304 0.000 1.096 300 A CA -1.024 50.757 52.037 -0.427 0.000 0.778 300 A CB -0.243 18.701 19.000 -0.095 0.000 1.031 300 A HN 0.522 nan 8.150 nan 0.000 0.494 301 P HA 0.163 nan 4.420 nan 0.000 0.277 301 P C -0.123 177.071 177.300 -0.177 0.000 1.276 301 P CA -0.628 62.328 63.100 -0.240 0.000 0.788 301 P CB 0.435 31.974 31.700 -0.268 0.000 1.114 302 K N 0.000 120.330 120.400 -0.116 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 302 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543