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 1as0_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA VESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDAARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VII 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 0.000 176.200 176.300 -0.167 0.000 0.893 32 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 32 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 33 E N 1.726 121.832 120.200 -0.157 0.000 2.266 33 E HA 0.467 4.819 4.350 0.004 0.000 0.277 33 E C -0.677 175.727 176.600 -0.327 0.000 1.018 33 E CA -0.435 55.814 56.400 -0.252 0.000 0.840 33 E CB 2.274 31.875 29.700 -0.166 0.000 1.082 33 E HN -0.239 nan 8.360 nan 0.000 0.395 34 V N 3.428 123.060 119.914 -0.470 0.000 2.525 34 V HA 0.217 4.339 4.120 0.004 0.000 0.299 34 V C -0.343 175.605 176.094 -0.244 0.000 1.034 34 V CA -0.865 61.196 62.300 -0.398 0.000 0.863 34 V CB 1.725 33.159 31.823 -0.649 0.000 0.999 34 V HN 0.533 nan 8.190 nan 0.000 0.423 35 K N 5.712 126.046 120.400 -0.109 0.000 2.281 35 K HA 0.629 4.951 4.320 0.004 0.000 0.272 35 K C -1.242 175.397 176.600 0.064 0.000 1.048 35 K CA -0.484 55.816 56.287 0.020 0.000 0.898 35 K CB 0.704 33.192 32.500 -0.019 0.000 1.128 35 K HN 0.649 nan 8.250 nan 0.000 0.460 36 L N 5.482 126.807 121.223 0.171 0.000 2.282 36 L HA 0.408 4.750 4.340 0.004 0.000 0.288 36 L C -0.699 176.271 176.870 0.167 0.000 1.033 36 L CA -1.227 53.705 54.840 0.153 0.000 0.807 36 L CB 1.267 43.469 42.059 0.239 0.000 1.209 36 L HN 0.528 nan 8.230 nan 0.000 0.423 37 L N 5.031 126.283 121.223 0.049 0.000 2.298 37 L HA 0.480 4.822 4.340 0.004 0.000 0.284 37 L C -0.878 175.950 176.870 -0.070 0.000 1.013 37 L CA -0.329 54.527 54.840 0.026 0.000 0.824 37 L CB 1.239 43.270 42.059 -0.046 0.000 1.221 37 L HN 0.336 nan 8.230 nan 0.000 0.418 38 L N 6.570 127.755 121.223 -0.064 0.000 2.278 38 L HA 0.475 4.817 4.340 0.004 0.000 0.287 38 L C -0.150 176.543 176.870 -0.295 0.000 1.072 38 L CA 0.515 55.260 54.840 -0.158 0.000 0.819 38 L CB 0.780 42.775 42.059 -0.107 0.000 1.176 38 L HN 0.561 nan 8.230 nan 0.000 0.435 39 L N 2.286 123.266 121.223 -0.405 0.000 2.279 39 L HA 1.036 5.378 4.340 0.004 0.000 0.262 39 L C 0.298 176.701 176.870 -0.777 0.000 1.019 39 L CA -0.830 53.588 54.840 -0.703 0.000 0.823 39 L CB 2.169 43.845 42.059 -0.637 0.000 1.358 39 L HN 0.682 nan 8.230 nan 0.000 0.432 40 G N -0.154 108.225 108.800 -0.700 0.000 2.321 40 G HA2 0.390 4.352 3.960 0.004 0.000 0.339 40 G HA3 0.390 4.352 3.960 0.004 0.000 0.339 40 G C -1.180 173.770 174.900 0.082 0.000 1.518 40 G CA -0.304 44.436 45.100 -0.601 0.000 0.994 40 G HN 0.827 nan 8.290 nan 0.000 0.668 41 A N -0.302 122.600 122.820 0.136 0.000 2.364 41 A HA 0.700 5.022 4.320 0.004 0.000 0.258 41 A C 1.338 179.008 177.584 0.142 0.000 1.131 41 A CA 0.568 52.730 52.037 0.207 0.000 0.800 41 A CB 0.411 19.530 19.000 0.199 0.000 1.086 41 A HN 2.351 nan 8.150 nan 0.000 0.508 42 V N 0.492 120.483 119.914 0.129 0.000 2.599 42 V HA 0.161 4.283 4.120 0.004 0.000 0.300 42 V C 0.664 176.803 176.094 0.074 0.000 1.034 42 V CA 1.293 63.653 62.300 0.100 0.000 1.115 42 V CB -0.547 31.327 31.823 0.085 0.000 0.934 42 V HN 1.028 nan 8.190 nan 0.000 0.485 43 E N 2.843 123.080 120.200 0.062 0.000 2.791 43 E HA -0.223 4.129 4.350 0.004 0.000 0.271 43 E C 1.259 177.879 176.600 0.034 0.000 1.044 43 E CA 0.734 57.161 56.400 0.045 0.000 0.814 43 E CB -1.549 28.178 29.700 0.045 0.000 1.400 43 E HN 1.124 nan 8.360 nan 0.000 0.423 44 S N -1.322 114.394 115.700 0.026 0.000 2.489 44 S HA 0.168 4.640 4.470 0.004 0.000 0.228 44 S C 1.602 176.206 174.600 0.006 0.000 0.995 44 S CA 0.590 58.795 58.200 0.009 0.000 0.934 44 S CB 0.794 63.976 63.200 -0.031 0.000 0.771 44 S HN 0.916 nan 8.310 nan 0.000 0.522 45 G N 1.135 109.938 108.800 0.006 0.000 2.154 45 G HA2 -0.200 3.762 3.960 0.004 0.000 0.186 45 G HA3 -0.200 3.762 3.960 0.004 0.000 0.186 45 G C 0.638 175.542 174.900 0.007 0.000 1.000 45 G CA 0.143 45.248 45.100 0.008 0.000 0.664 45 G HN 0.455 nan 8.290 nan 0.000 0.513 46 K N 0.632 121.025 120.400 -0.013 0.000 2.032 46 K HA -0.044 4.278 4.320 0.004 0.000 0.209 46 K C 2.552 179.143 176.600 -0.014 0.000 1.048 46 K CA 1.793 58.062 56.287 -0.030 0.000 0.927 46 K CB -0.234 32.230 32.500 -0.060 0.000 0.712 46 K HN 0.311 nan 8.250 nan 0.000 0.441 47 S N 0.442 116.141 115.700 -0.003 0.000 2.428 47 S HA -0.078 4.395 4.470 0.004 0.000 0.230 47 S C 1.913 176.504 174.600 -0.016 0.000 1.014 47 S CA 1.352 59.553 58.200 0.002 0.000 0.957 47 S CB -0.210 63.003 63.200 0.022 0.000 0.784 47 S HN 0.329 nan 8.310 nan 0.000 0.499 48 T N 2.789 117.327 114.554 -0.027 0.000 2.821 48 T HA 0.052 4.404 4.350 0.004 0.000 0.267 48 T C 1.667 176.334 174.700 -0.055 0.000 1.046 48 T CA 0.720 62.787 62.100 -0.055 0.000 1.139 48 T CB -0.211 68.621 68.868 -0.061 0.000 0.871 48 T HN 0.248 nan 8.240 nan 0.000 0.454 49 I N 1.257 121.811 120.570 -0.027 0.000 2.286 49 I HA -0.099 4.073 4.170 0.004 0.000 0.248 49 I C 2.492 178.544 176.117 -0.108 0.000 1.115 49 I CA 0.988 62.269 61.300 -0.032 0.000 1.392 49 I CB -1.235 36.799 38.000 0.057 0.000 1.065 49 I HN 0.137 nan 8.210 nan 0.000 0.418 50 V N 1.122 120.991 119.914 -0.074 0.000 2.343 50 V HA -0.265 3.858 4.120 0.004 0.000 0.247 50 V C 2.465 178.501 176.094 -0.096 0.000 1.051 50 V CA 1.629 63.880 62.300 -0.082 0.000 1.036 50 V CB -0.722 31.092 31.823 -0.015 0.000 0.654 50 V HN 0.397 nan 8.190 nan 0.000 0.451 51 K N -0.449 119.928 120.400 -0.038 0.000 2.097 51 K HA -0.198 4.124 4.320 0.004 0.000 0.206 51 K C 2.303 178.871 176.600 -0.054 0.000 1.049 51 K CA 1.196 57.508 56.287 0.043 0.000 0.933 51 K CB -0.224 32.288 32.500 0.020 0.000 0.717 51 K HN 0.425 nan 8.250 nan 0.000 0.442 52 Q N 0.129 119.840 119.800 -0.149 0.000 2.124 52 Q HA -0.088 4.254 4.340 0.004 0.000 0.202 52 Q C 2.098 177.856 176.000 -0.404 0.000 0.977 52 Q CA 1.155 56.816 55.803 -0.237 0.000 0.850 52 Q CB -0.130 28.472 28.738 -0.226 0.000 0.901 52 Q HN 0.360 nan 8.270 nan 0.000 0.429 53 M N 0.555 119.853 119.600 -0.503 0.000 2.202 53 M HA -0.167 4.315 4.480 0.004 0.000 0.262 53 M C 2.053 177.985 176.300 -0.613 0.000 1.063 53 M CA 1.342 56.175 55.300 -0.779 0.000 1.097 53 M CB -0.848 31.077 32.600 -1.125 0.000 1.382 53 M HN 0.060 nan 8.290 nan 0.000 0.413 54 K N 1.109 121.258 120.400 -0.417 0.000 2.031 54 K HA -0.015 4.307 4.320 0.004 0.000 0.205 54 K C 1.730 178.105 176.600 -0.376 0.000 1.049 54 K CA 1.238 57.298 56.287 -0.379 0.000 0.939 54 K CB -0.335 31.899 32.500 -0.444 0.000 0.717 54 K HN 0.276 nan 8.250 nan 0.000 0.438 55 I N 0.376 120.754 120.570 -0.320 0.000 2.315 55 I HA -0.217 3.955 4.170 0.004 0.000 0.248 55 I C 2.074 177.999 176.117 -0.320 0.000 1.117 55 I CA 1.163 62.310 61.300 -0.254 0.000 1.404 55 I CB -0.124 37.785 38.000 -0.151 0.000 1.071 55 I HN 0.161 nan 8.210 nan 0.000 0.419 56 I N -0.390 119.890 120.570 -0.483 0.000 2.339 56 I HA -0.212 3.960 4.170 0.004 0.000 0.245 56 I C 2.015 177.703 176.117 -0.715 0.000 1.096 56 I CA 1.344 62.248 61.300 -0.661 0.000 1.408 56 I CB -0.344 37.073 38.000 -0.971 0.000 1.092 56 I HN 0.196 nan 8.210 nan 0.000 0.423 57 H N -0.633 118.188 119.070 -0.416 0.000 2.563 57 H HA 0.172 4.729 4.556 0.003 0.000 0.264 57 H C 0.980 176.220 175.328 -0.147 0.000 0.957 57 H CA 0.102 55.977 56.048 -0.289 0.000 1.173 57 H CB 0.427 29.966 29.762 -0.372 0.000 1.420 57 H HN 0.259 nan 8.280 nan 0.000 0.551 58 E N -0.055 120.068 120.200 -0.128 0.000 3.371 58 E HA 0.579 4.931 4.350 0.004 0.000 0.263 58 E C 0.408 176.938 176.600 -0.118 0.000 0.652 58 E CA 0.058 56.401 56.400 -0.095 0.000 1.779 58 E CB 0.452 30.069 29.700 -0.139 0.000 1.956 58 E HN 0.104 nan 8.360 nan 0.000 0.401 59 A N -0.070 122.673 122.820 -0.128 0.000 2.609 59 A HA 0.631 4.954 4.320 0.004 0.000 0.286 59 A C 0.514 178.020 177.584 -0.129 0.000 1.138 59 A CA 0.485 52.458 52.037 -0.108 0.000 0.960 59 A CB -0.349 18.609 19.000 -0.071 0.000 1.208 59 A HN 0.607 nan 8.150 nan 0.000 0.541 60 G N -0.870 107.809 108.800 -0.201 0.000 2.760 60 G HA2 -0.147 3.816 3.960 0.004 0.000 0.246 60 G HA3 -0.147 3.816 3.960 0.004 0.000 0.246 60 G C -0.546 174.185 174.900 -0.283 0.000 1.359 60 G CA -0.563 44.404 45.100 -0.222 0.000 0.861 60 G HN 0.493 nan 8.290 nan 0.000 0.541 61 Y N 1.501 121.760 120.300 -0.068 0.000 2.442 61 Y HA 0.426 4.979 4.550 0.005 0.000 0.330 61 Y C 1.663 177.542 175.900 -0.034 0.000 1.129 61 Y CA 0.525 58.601 58.100 -0.039 0.000 1.365 61 Y CB 0.921 39.357 38.460 -0.041 0.000 1.233 61 Y HN 0.908 nan 8.280 nan 0.000 0.529 62 S N 1.314 117.060 115.700 0.078 0.000 2.641 62 S HA 0.052 4.524 4.470 0.004 0.000 0.261 62 S C 1.295 175.924 174.600 0.048 0.000 1.257 62 S CA -0.330 57.891 58.200 0.036 0.000 0.983 62 S CB 0.948 64.154 63.200 0.010 0.000 0.990 62 S HN 0.860 nan 8.310 nan 0.000 0.572 63 E N 0.387 120.593 120.200 0.011 0.000 2.110 63 E HA -0.211 4.141 4.350 0.004 0.000 0.193 63 E C 1.559 178.150 176.600 -0.014 0.000 0.988 63 E CA 1.505 57.898 56.400 -0.011 0.000 0.804 63 E CB -0.204 29.482 29.700 -0.023 0.000 0.745 63 E HN 0.757 nan 8.360 nan 0.000 0.458 64 E N 0.756 120.955 120.200 -0.003 0.000 2.072 64 E HA -0.171 4.181 4.350 0.004 0.000 0.191 64 E C 1.913 178.516 176.600 0.005 0.000 0.985 64 E CA 1.446 57.840 56.400 -0.011 0.000 0.801 64 E CB -0.061 29.633 29.700 -0.009 0.000 0.750 64 E HN 0.352 nan 8.360 nan 0.000 0.452 65 E N -0.255 119.984 120.200 0.065 0.000 2.072 65 E HA -0.147 4.205 4.350 0.004 0.000 0.191 65 E C 2.064 178.774 176.600 0.182 0.000 0.985 65 E CA 1.135 57.626 56.400 0.152 0.000 0.801 65 E CB -0.171 29.724 29.700 0.324 0.000 0.750 65 E HN 0.246 nan 8.360 nan 0.000 0.452 66 C N 1.022 120.400 119.300 0.130 0.000 2.432 66 C HA -0.118 4.345 4.460 0.004 0.000 0.277 66 C C 2.419 177.385 174.990 -0.040 0.000 1.249 66 C CA 0.701 59.747 59.018 0.047 0.000 1.725 66 C CB -0.588 27.130 27.740 -0.038 0.000 2.028 66 C HN 0.382 nan 8.230 nan 0.000 0.477 67 K N 0.089 120.435 120.400 -0.089 0.000 2.103 67 K HA -0.184 4.138 4.320 0.004 0.000 0.207 67 K C 2.264 178.769 176.600 -0.158 0.000 1.048 67 K CA 1.176 57.371 56.287 -0.153 0.000 0.930 67 K CB -0.186 32.238 32.500 -0.128 0.000 0.716 67 K HN 0.462 nan 8.250 nan 0.000 0.444 68 Q N -0.366 119.351 119.800 -0.139 0.000 2.181 68 Q HA -0.171 4.172 4.340 0.004 0.000 0.205 68 Q C 1.690 177.501 176.000 -0.315 0.000 0.980 68 Q CA 1.609 57.275 55.803 -0.229 0.000 0.862 68 Q CB -0.215 28.354 28.738 -0.281 0.000 0.905 68 Q HN 0.485 nan 8.270 nan 0.000 0.429 69 Y N 0.461 120.655 120.300 -0.178 0.000 2.544 69 Y HA -0.034 4.518 4.550 0.003 0.000 0.286 69 Y C 2.254 178.009 175.900 -0.242 0.000 1.141 69 Y CA 0.600 58.583 58.100 -0.195 0.000 1.299 69 Y CB 0.014 38.343 38.460 -0.220 0.000 1.030 69 Y HN 0.045 nan 8.280 nan 0.000 0.543 70 K N 0.619 120.901 120.400 -0.197 0.000 2.113 70 K HA -0.242 4.080 4.320 0.004 0.000 0.208 70 K C 2.203 178.541 176.600 -0.437 0.000 1.047 70 K CA 1.389 57.447 56.287 -0.382 0.000 0.928 70 K CB -0.204 32.032 32.500 -0.440 0.000 0.716 70 K HN 0.273 nan 8.250 nan 0.000 0.446 71 A N 0.275 122.938 122.820 -0.261 0.000 1.929 71 A HA -0.059 4.263 4.320 0.004 0.000 0.216 71 A C 2.155 179.687 177.584 -0.087 0.000 1.176 71 A CA 1.392 53.341 52.037 -0.148 0.000 0.628 71 A CB -0.348 18.593 19.000 -0.099 0.000 0.816 71 A HN 0.168 nan 8.150 nan 0.000 0.444 72 V N -0.522 119.340 119.914 -0.086 0.000 2.358 72 V HA -0.196 3.926 4.120 0.004 0.000 0.246 72 V C 2.522 178.571 176.094 -0.075 0.000 1.047 72 V CA 1.765 64.049 62.300 -0.027 0.000 1.035 72 V CB -0.894 30.963 31.823 0.056 0.000 0.658 72 V HN 0.338 nan 8.190 nan 0.000 0.452 73 V N -0.728 119.090 119.914 -0.159 0.000 2.255 73 V HA -0.284 3.838 4.120 0.004 0.000 0.247 73 V C 2.367 178.276 176.094 -0.310 0.000 1.051 73 V CA 2.211 64.277 62.300 -0.389 0.000 1.018 73 V CB -0.777 30.867 31.823 -0.299 0.000 0.641 73 V HN 0.487 nan 8.190 nan 0.000 0.445 74 Y N 1.207 121.382 120.300 -0.209 0.000 2.224 74 Y HA -0.171 4.382 4.550 0.004 0.000 0.289 74 Y C 2.922 178.738 175.900 -0.141 0.000 1.146 74 Y CA 1.187 59.182 58.100 -0.176 0.000 1.182 74 Y CB -1.303 37.095 38.460 -0.104 0.000 0.983 74 Y HN 0.490 nan 8.280 nan 0.000 0.524 75 S N -0.627 115.107 115.700 0.058 0.000 2.406 75 S HA -0.141 4.331 4.470 0.004 0.000 0.228 75 S C 1.701 176.304 174.600 0.006 0.000 1.020 75 S CA 1.062 59.280 58.200 0.030 0.000 0.965 75 S CB -0.836 62.384 63.200 0.034 0.000 0.798 75 S HN 0.538 nan 8.310 nan 0.000 0.488 76 N N 1.208 119.893 118.700 -0.025 0.000 2.120 76 N HA -0.081 4.661 4.740 0.004 0.000 0.188 76 N C 1.528 177.040 175.510 0.003 0.000 1.024 76 N CA 1.693 54.749 53.050 0.010 0.000 0.852 76 N CB -0.313 38.191 38.487 0.029 0.000 1.003 76 N HN 0.447 nan 8.380 nan 0.000 0.424 77 T N 1.743 116.236 114.554 -0.102 0.000 2.737 77 T HA -0.044 4.308 4.350 0.004 0.000 0.265 77 T C 1.943 176.596 174.700 -0.078 0.000 1.038 77 T CA 0.676 62.719 62.100 -0.095 0.000 1.144 77 T CB -0.048 68.724 68.868 -0.160 0.000 0.866 77 T HN 0.148 nan 8.240 nan 0.000 0.434 78 I N 1.532 122.061 120.570 -0.069 0.000 2.202 78 I HA -0.159 4.013 4.170 0.004 0.000 0.242 78 I C 2.694 178.790 176.117 -0.034 0.000 1.091 78 I CA 1.348 62.604 61.300 -0.075 0.000 1.368 78 I CB -1.315 36.645 38.000 -0.066 0.000 1.058 78 I HN 0.394 nan 8.210 nan 0.000 0.410 79 Q N 1.054 120.857 119.800 0.005 0.000 2.112 79 Q HA -0.211 4.131 4.340 0.004 0.000 0.206 79 Q C 2.307 178.345 176.000 0.064 0.000 0.987 79 Q CA 2.618 58.448 55.803 0.044 0.000 0.858 79 Q CB 0.113 28.886 28.738 0.059 0.000 0.905 79 Q HN 0.415 nan 8.270 nan 0.000 0.420 80 S N 0.525 116.259 115.700 0.057 0.000 2.348 80 S HA -0.147 4.325 4.470 0.004 0.000 0.221 80 S C 1.803 176.452 174.600 0.083 0.000 1.033 80 S CA 1.216 59.467 58.200 0.085 0.000 1.010 80 S CB -0.312 62.921 63.200 0.056 0.000 0.891 80 S HN 0.447 nan 8.310 nan 0.000 0.442 81 I N 1.756 122.331 120.570 0.009 0.000 2.394 81 I HA -0.042 4.130 4.170 0.004 0.000 0.251 81 I C 1.746 177.890 176.117 0.045 0.000 1.136 81 I CA 1.058 62.374 61.300 0.028 0.000 1.425 81 I CB -0.229 37.748 38.000 -0.039 0.000 1.079 81 I HN 0.250 nan 8.210 nan 0.000 0.425 82 I N 0.160 120.738 120.570 0.012 0.000 2.439 82 I HA -0.216 3.956 4.170 0.004 0.000 0.251 82 I C 2.542 178.720 176.117 0.101 0.000 1.139 82 I CA 1.046 62.369 61.300 0.039 0.000 1.438 82 I CB -0.636 37.387 38.000 0.039 0.000 1.085 82 I HN 0.252 nan 8.210 nan 0.000 0.427 83 A N 1.279 124.165 122.820 0.110 0.000 1.902 83 A HA -0.165 4.157 4.320 0.004 0.000 0.217 83 A C 2.243 179.852 177.584 0.041 0.000 1.181 83 A CA 1.483 53.591 52.037 0.118 0.000 0.623 83 A CB -0.703 18.422 19.000 0.209 0.000 0.818 83 A HN 0.368 nan 8.150 nan 0.000 0.443 84 I N -0.381 120.268 120.570 0.131 0.000 2.252 84 I HA -0.212 3.960 4.170 0.004 0.000 0.245 84 I C 2.202 178.312 176.117 -0.012 0.000 1.102 84 I CA 1.135 62.497 61.300 0.103 0.000 1.385 84 I CB -0.282 37.903 38.000 0.308 0.000 1.064 84 I HN 0.267 nan 8.210 nan 0.000 0.414 85 I N 0.351 120.958 120.570 0.061 0.000 2.361 85 I HA -0.273 3.899 4.170 0.004 0.000 0.251 85 I C 2.769 178.894 176.117 0.014 0.000 1.133 85 I CA 1.143 62.482 61.300 0.065 0.000 1.413 85 I CB -0.391 37.718 38.000 0.182 0.000 1.073 85 I HN 0.231 nan 8.210 nan 0.000 0.424 86 R N 1.368 121.872 120.500 0.006 0.000 2.062 86 R HA -0.147 4.195 4.340 0.004 0.000 0.231 86 R C 2.460 178.675 176.300 -0.142 0.000 1.136 86 R CA 1.550 57.634 56.100 -0.027 0.000 0.948 86 R CB -0.282 30.016 30.300 -0.003 0.000 0.845 86 R HN 0.292 nan 8.270 nan 0.000 0.430 87 A N 1.319 123.954 122.820 -0.309 0.000 1.917 87 A HA -0.225 4.097 4.320 0.004 0.000 0.219 87 A C 2.269 179.687 177.584 -0.277 0.000 1.182 87 A CA 1.971 53.714 52.037 -0.490 0.000 0.633 87 A CB -0.591 17.635 19.000 -1.291 0.000 0.819 87 A HN 0.419 nan 8.150 nan 0.000 0.448 88 M N -0.649 118.817 119.600 -0.222 0.000 2.195 88 M HA -0.152 4.330 4.480 0.004 0.000 0.260 88 M C 2.191 178.398 176.300 -0.154 0.000 1.066 88 M CA 1.375 56.565 55.300 -0.183 0.000 1.089 88 M CB -0.554 31.892 32.600 -0.258 0.000 1.377 88 M HN 0.542 nan 8.290 nan 0.000 0.411 89 G N 0.223 108.947 108.800 -0.127 0.000 2.394 89 G HA2 -0.135 3.827 3.960 0.004 0.000 0.214 89 G HA3 -0.135 3.827 3.960 0.004 0.000 0.214 89 G C 1.659 176.516 174.900 -0.072 0.000 1.176 89 G CA 0.201 45.248 45.100 -0.088 0.000 0.786 89 G HN 0.272 nan 8.290 nan 0.000 0.533 90 R N 0.430 120.884 120.500 -0.076 0.000 2.073 90 R HA 0.058 4.400 4.340 0.004 0.000 0.234 90 R C 2.467 178.742 176.300 -0.043 0.000 1.134 90 R CA 0.702 56.770 56.100 -0.053 0.000 0.952 90 R CB -1.035 29.233 30.300 -0.053 0.000 0.850 90 R HN 0.389 nan 8.270 nan 0.000 0.433 91 L N 0.838 122.029 121.223 -0.054 0.000 2.552 91 L HA 0.066 4.408 4.340 0.004 0.000 0.227 91 L C -0.023 176.826 176.870 -0.035 0.000 1.146 91 L CA 0.044 54.865 54.840 -0.031 0.000 0.858 91 L CB -0.300 41.748 42.059 -0.018 0.000 0.969 91 L HN 0.005 nan 8.230 nan 0.000 0.451 92 K N 0.704 121.074 120.400 -0.051 0.000 3.162 92 K HA -0.132 4.190 4.320 0.004 0.000 0.268 92 K C -0.692 175.874 176.600 -0.057 0.000 1.062 92 K CA 0.672 56.929 56.287 -0.050 0.000 0.769 92 K CB -1.878 30.604 32.500 -0.030 0.000 1.274 92 K HN 0.270 nan 8.250 nan 0.000 0.478 93 I N 0.955 121.473 120.570 -0.086 0.000 2.336 93 I HA 0.200 4.372 4.170 0.004 0.000 0.292 93 I C 0.562 176.589 176.117 -0.150 0.000 0.991 93 I CA -0.917 60.329 61.300 -0.091 0.000 1.227 93 I CB 1.253 39.203 38.000 -0.083 0.000 1.366 93 I HN 0.062 nan 8.210 nan 0.000 0.466 94 D N 4.907 125.246 120.400 -0.102 0.000 2.348 94 D HA 0.303 4.945 4.640 0.004 0.000 0.249 94 D C -0.289 175.949 176.300 -0.104 0.000 1.110 94 D CA -0.061 53.879 54.000 -0.100 0.000 0.967 94 D CB 0.821 41.618 40.800 -0.006 0.000 1.139 94 D HN 0.053 nan 8.370 nan 0.000 0.466 95 F N 0.127 120.089 119.950 0.020 0.000 2.450 95 F HA 0.258 4.788 4.527 0.003 0.000 0.339 95 F C 1.862 177.669 175.800 0.012 0.000 1.146 95 F CA -0.115 57.897 58.000 0.020 0.000 1.267 95 F CB 0.753 39.766 39.000 0.022 0.000 1.178 95 F HN 0.381 nan 8.300 nan 0.000 0.585 96 G N 0.243 109.183 108.800 0.233 0.000 2.422 96 G HA2 -0.132 3.830 3.960 0.004 0.000 0.218 96 G HA3 -0.132 3.830 3.960 0.004 0.000 0.218 96 G C -0.225 174.734 174.900 0.098 0.000 1.140 96 G CA 0.668 45.840 45.100 0.119 0.000 0.775 96 G HN 0.528 nan 8.290 nan 0.000 0.545 97 D N -1.477 118.987 120.400 0.106 0.000 2.649 97 D HA 0.582 5.225 4.640 0.004 0.000 0.249 97 D C 1.122 177.446 176.300 0.040 0.000 1.112 97 D CA -0.112 53.916 54.000 0.047 0.000 0.850 97 D CB 1.643 42.445 40.800 0.002 0.000 1.399 97 D HN -0.020 nan 8.370 nan 0.000 0.503 98 A N 3.526 126.370 122.820 0.041 0.000 1.986 98 A HA -0.067 4.255 4.320 0.004 0.000 0.220 98 A C 2.063 179.621 177.584 -0.044 0.000 1.171 98 A CA 2.083 54.142 52.037 0.037 0.000 0.640 98 A CB -0.756 18.265 19.000 0.036 0.000 0.811 98 A HN 0.690 nan 8.150 nan 0.000 0.451 99 A N -0.356 122.424 122.820 -0.066 0.000 2.032 99 A HA -0.203 4.119 4.320 0.004 0.000 0.221 99 A C 2.074 179.538 177.584 -0.199 0.000 1.165 99 A CA 1.509 53.486 52.037 -0.100 0.000 0.645 99 A CB -0.465 18.491 19.000 -0.074 0.000 0.807 99 A HN 0.441 nan 8.150 nan 0.000 0.453 100 R N -0.317 119.976 120.500 -0.346 0.000 2.193 100 R HA -0.050 4.293 4.340 0.004 0.000 0.229 100 R C 2.306 178.132 176.300 -0.789 0.000 1.110 100 R CA 1.138 56.837 56.100 -0.668 0.000 0.988 100 R CB -1.174 28.473 30.300 -1.088 0.000 0.871 100 R HN 0.565 nan 8.270 nan 0.000 0.458 101 A N 1.542 124.051 122.820 -0.518 0.000 1.873 101 A HA -0.228 4.094 4.320 0.004 0.000 0.218 101 A C 1.618 179.148 177.584 -0.090 0.000 1.193 101 A CA 2.140 54.070 52.037 -0.178 0.000 0.629 101 A CB -0.575 18.434 19.000 0.016 0.000 0.826 101 A HN 0.215 nan 8.150 nan 0.000 0.447 102 D N -0.782 119.565 120.400 -0.089 0.000 2.317 102 D HA -0.022 4.620 4.640 0.004 0.000 0.211 102 D C 1.212 177.480 176.300 -0.054 0.000 0.966 102 D CA 0.777 54.751 54.000 -0.042 0.000 0.876 102 D CB -0.062 40.721 40.800 -0.030 0.000 0.927 102 D HN 0.362 nan 8.370 nan 0.000 0.519 103 D N -0.264 120.066 120.400 -0.118 0.000 2.149 103 D HA -0.032 4.610 4.640 0.004 0.000 0.201 103 D C 2.033 178.287 176.300 -0.076 0.000 0.972 103 D CA 0.864 54.799 54.000 -0.109 0.000 0.835 103 D CB -0.199 40.508 40.800 -0.156 0.000 0.966 103 D HN 0.146 nan 8.370 nan 0.000 0.476 104 A N 1.231 124.005 122.820 -0.077 0.000 1.933 104 A HA -0.206 4.116 4.320 0.004 0.000 0.218 104 A C 2.142 179.832 177.584 0.177 0.000 1.175 104 A CA 1.939 54.018 52.037 0.070 0.000 0.628 104 A CB -0.509 18.633 19.000 0.237 0.000 0.814 104 A HN 0.319 nan 8.150 nan 0.000 0.444 105 R N -1.496 119.099 120.500 0.159 0.000 2.073 105 R HA -0.075 4.267 4.340 0.004 0.000 0.229 105 R C 1.944 178.337 176.300 0.155 0.000 1.120 105 R CA 1.451 57.678 56.100 0.212 0.000 0.967 105 R CB -0.443 29.929 30.300 0.119 0.000 0.862 105 R HN 0.311 nan 8.270 nan 0.000 0.436 106 Q N 0.819 120.655 119.800 0.059 0.000 2.291 106 Q HA -0.118 4.224 4.340 0.004 0.000 0.206 106 Q C 2.002 177.997 176.000 -0.007 0.000 0.976 106 Q CA 1.021 56.837 55.803 0.021 0.000 0.875 106 Q CB -0.180 28.550 28.738 -0.013 0.000 0.927 106 Q HN 0.376 nan 8.270 nan 0.000 0.450 107 L N -0.471 120.721 121.223 -0.052 0.000 2.017 107 L HA -0.126 4.216 4.340 0.004 0.000 0.208 107 L C 1.830 178.556 176.870 -0.240 0.000 1.073 107 L CA 1.720 56.439 54.840 -0.202 0.000 0.745 107 L CB -0.674 41.168 42.059 -0.360 0.000 0.894 107 L HN 0.037 nan 8.230 nan 0.000 0.432 108 F N -1.376 118.580 119.950 0.010 0.000 2.259 108 F HA -0.098 4.431 4.527 0.004 0.000 0.298 108 F C 2.381 178.183 175.800 0.004 0.000 1.088 108 F CA 1.232 59.238 58.000 0.011 0.000 1.358 108 F CB -0.920 38.090 39.000 0.017 0.000 1.040 108 F HN -0.132 nan 8.300 nan 0.000 0.505 109 V N 0.168 120.178 119.914 0.159 0.000 2.407 109 V HA -0.247 3.876 4.120 0.004 0.000 0.248 109 V C 1.952 178.070 176.094 0.040 0.000 1.055 109 V CA 1.671 64.022 62.300 0.085 0.000 1.049 109 V CB -0.495 31.363 31.823 0.059 0.000 0.662 109 V HN 0.328 nan 8.190 nan 0.000 0.455 110 L N -0.728 120.501 121.223 0.009 0.000 2.590 110 L HA 0.290 4.632 4.340 0.004 0.000 0.227 110 L C 2.469 179.321 176.870 -0.029 0.000 1.099 110 L CA 0.670 55.499 54.840 -0.018 0.000 0.872 110 L CB -0.554 41.481 42.059 -0.041 0.000 1.088 110 L HN 0.218 nan 8.230 nan 0.000 0.479 111 A N 1.116 123.913 122.820 -0.038 0.000 1.948 111 A HA -0.174 4.148 4.320 0.004 0.000 0.220 111 A C 2.405 179.990 177.584 0.001 0.000 1.177 111 A CA 1.905 53.913 52.037 -0.047 0.000 0.636 111 A CB -1.220 17.739 19.000 -0.069 0.000 0.815 111 A HN 0.422 nan 8.150 nan 0.000 0.449 112 G N -0.464 108.354 108.800 0.030 0.000 2.469 112 G HA2 -0.087 3.875 3.960 0.004 0.000 0.220 112 G HA3 -0.087 3.875 3.960 0.004 0.000 0.220 112 G C 1.702 176.635 174.900 0.055 0.000 1.136 112 G CA 1.548 46.675 45.100 0.045 0.000 0.759 112 G HN 0.884 nan 8.290 nan 0.000 0.562 113 A N 1.165 124.013 122.820 0.046 0.000 1.940 113 A HA 0.219 4.541 4.320 0.004 0.000 0.219 113 A C 2.847 180.521 177.584 0.151 0.000 1.176 113 A CA 2.280 54.373 52.037 0.092 0.000 0.631 113 A CB -0.844 18.189 19.000 0.054 0.000 0.814 113 A HN 0.874 nan 8.150 nan 0.000 0.446 114 A N 1.028 123.884 122.820 0.060 0.000 1.859 114 A HA -0.274 4.048 4.320 0.004 0.000 0.217 114 A C 1.985 179.657 177.584 0.146 0.000 1.198 114 A CA 2.094 54.162 52.037 0.050 0.000 0.629 114 A CB -0.909 18.076 19.000 -0.025 0.000 0.830 114 A HN 0.810 nan 8.150 nan 0.000 0.446 115 E N -0.780 119.484 120.200 0.106 0.000 2.333 115 E HA -0.185 4.167 4.350 0.004 0.000 0.198 115 E C 0.939 177.604 176.600 0.110 0.000 1.007 115 E CA 1.167 57.624 56.400 0.095 0.000 0.845 115 E CB -0.209 29.531 29.700 0.066 0.000 0.766 115 E HN 0.525 nan 8.360 nan 0.000 0.507 116 E N 0.438 120.744 120.200 0.177 0.000 2.502 116 E HA 0.040 4.392 4.350 0.004 0.000 0.194 116 E C 1.148 177.854 176.600 0.176 0.000 1.062 116 E CA 0.757 57.303 56.400 0.244 0.000 0.867 116 E CB 0.518 30.431 29.700 0.355 0.000 0.888 116 E HN 0.529 nan 8.360 nan 0.000 0.510 117 G N 0.733 109.585 108.800 0.087 0.000 2.130 117 G HA2 -0.237 3.725 3.960 0.004 0.000 0.216 117 G HA3 -0.237 3.725 3.960 0.004 0.000 0.216 117 G C -0.214 174.481 174.900 -0.341 0.000 0.999 117 G CA -0.256 44.759 45.100 -0.142 0.000 0.686 117 G HN 0.148 nan 8.290 nan 0.000 0.515 118 F N -0.899 119.199 119.950 0.247 0.000 2.532 118 F HA 0.838 5.367 4.527 0.004 0.000 0.321 118 F C 0.253 175.990 175.800 -0.104 0.000 1.089 118 F CA -1.319 56.757 58.000 0.126 0.000 0.926 118 F CB 2.291 41.321 39.000 0.050 0.000 1.168 118 F HN 0.017 nan 8.300 nan 0.000 0.459 119 M N 3.479 123.046 119.600 -0.055 0.000 1.996 119 M HA 0.280 4.762 4.480 0.004 0.000 0.268 119 M C -0.438 175.785 176.300 -0.127 0.000 0.888 119 M CA -0.546 54.561 55.300 -0.322 0.000 0.939 119 M CB 0.745 32.853 32.600 -0.821 0.000 1.736 119 M HN 0.628 nan 8.290 nan 0.000 0.407 120 T N 1.225 115.735 114.554 -0.073 0.000 2.860 120 T HA 0.580 4.932 4.350 0.004 0.000 0.299 120 T C 1.258 175.917 174.700 -0.068 0.000 1.045 120 T CA -0.036 62.039 62.100 -0.042 0.000 1.071 120 T CB 1.163 70.014 68.868 -0.029 0.000 0.985 120 T HN 0.749 nan 8.240 nan 0.000 0.537 121 A N 0.689 123.483 122.820 -0.045 0.000 1.978 121 A HA -0.085 4.237 4.320 0.004 0.000 0.220 121 A C 2.296 179.848 177.584 -0.054 0.000 1.170 121 A CA 1.841 53.849 52.037 -0.048 0.000 0.636 121 A CB -1.023 17.959 19.000 -0.029 0.000 0.810 121 A HN 1.049 nan 8.150 nan 0.000 0.448 122 E N -0.621 119.549 120.200 -0.049 0.000 2.047 122 E HA -0.186 4.167 4.350 0.004 0.000 0.191 122 E C 1.906 178.467 176.600 -0.064 0.000 0.987 122 E CA 1.307 57.678 56.400 -0.049 0.000 0.799 122 E CB -0.195 29.482 29.700 -0.040 0.000 0.752 122 E HN 0.440 nan 8.360 nan 0.000 0.449 123 L N 1.040 122.215 121.223 -0.080 0.000 2.027 123 L HA -0.051 4.291 4.340 0.004 0.000 0.206 123 L C 2.312 179.111 176.870 -0.119 0.000 1.074 123 L CA 2.221 56.999 54.840 -0.104 0.000 0.745 123 L CB -0.932 41.052 42.059 -0.126 0.000 0.898 123 L HN 0.186 nan 8.230 nan 0.000 0.433 124 A N -0.369 122.372 122.820 -0.131 0.000 1.892 124 A HA -0.154 4.168 4.320 0.004 0.000 0.218 124 A C 2.373 179.902 177.584 -0.091 0.000 1.188 124 A CA 1.873 53.830 52.037 -0.133 0.000 0.631 124 A CB -1.711 17.210 19.000 -0.132 0.000 0.822 124 A HN 0.545 nan 8.150 nan 0.000 0.447 125 G N -0.680 108.077 108.800 -0.071 0.000 2.440 125 G HA2 -0.165 3.797 3.960 0.004 0.000 0.218 125 G HA3 -0.165 3.797 3.960 0.004 0.000 0.218 125 G C 1.521 176.391 174.900 -0.049 0.000 1.154 125 G CA 1.354 46.423 45.100 -0.051 0.000 0.767 125 G HN 0.358 nan 8.290 nan 0.000 0.552 126 V N 1.071 120.948 119.914 -0.062 0.000 2.343 126 V HA -0.136 3.986 4.120 0.004 0.000 0.247 126 V C 2.785 178.846 176.094 -0.054 0.000 1.051 126 V CA 1.555 63.817 62.300 -0.063 0.000 1.036 126 V CB -0.329 31.448 31.823 -0.075 0.000 0.654 126 V HN 0.409 nan 8.190 nan 0.000 0.451 127 I N -0.881 119.649 120.570 -0.066 0.000 2.252 127 I HA -0.169 4.003 4.170 0.004 0.000 0.245 127 I C 2.676 178.802 176.117 0.015 0.000 1.102 127 I CA 1.209 62.478 61.300 -0.053 0.000 1.385 127 I CB -0.502 37.430 38.000 -0.115 0.000 1.064 127 I HN 0.198 nan 8.210 nan 0.000 0.414 128 K N 1.473 121.873 120.400 -0.000 0.000 2.001 128 K HA -0.202 4.120 4.320 0.004 0.000 0.214 128 K C 2.256 178.908 176.600 0.088 0.000 1.050 128 K CA 1.830 58.148 56.287 0.052 0.000 0.934 128 K CB -0.308 32.197 32.500 0.007 0.000 0.718 128 K HN 0.279 nan 8.250 nan 0.000 0.443 129 R N 0.360 120.879 120.500 0.031 0.000 2.105 129 R HA -0.104 4.238 4.340 0.004 0.000 0.239 129 R C 2.560 178.882 176.300 0.037 0.000 1.135 129 R CA 1.282 57.391 56.100 0.015 0.000 0.967 129 R CB -0.392 29.892 30.300 -0.027 0.000 0.861 129 R HN 0.204 nan 8.270 nan 0.000 0.442 130 L N -0.619 120.639 121.223 0.059 0.000 2.046 130 L HA -0.182 4.160 4.340 0.004 0.000 0.208 130 L C 2.442 179.449 176.870 0.228 0.000 1.077 130 L CA 1.176 56.087 54.840 0.117 0.000 0.747 130 L CB -0.496 41.632 42.059 0.114 0.000 0.896 130 L HN 0.455 nan 8.230 nan 0.000 0.432 131 W N 1.500 122.793 121.300 -0.013 0.000 2.425 131 W HA -0.212 4.450 4.660 0.004 0.000 0.277 131 W C 2.256 178.758 176.519 -0.027 0.000 1.231 131 W CA 1.098 58.423 57.345 -0.033 0.000 1.248 131 W CB 0.192 29.609 29.460 -0.071 0.000 1.117 131 W HN 0.133 nan 8.180 nan 0.000 0.568 132 K N 0.984 121.385 120.400 0.001 0.000 2.400 132 K HA -0.085 4.238 4.320 0.004 0.000 0.194 132 K C -0.062 176.485 176.600 -0.087 0.000 1.033 132 K CA 0.230 56.445 56.287 -0.120 0.000 1.021 132 K CB -0.267 32.210 32.500 -0.039 0.000 0.808 132 K HN -0.096 nan 8.250 nan 0.000 0.505 133 D N 0.128 120.520 120.400 -0.013 0.000 2.424 133 D HA -0.052 4.591 4.640 0.004 0.000 0.244 133 D C 1.075 177.383 176.300 0.015 0.000 1.134 133 D CA 0.160 54.182 54.000 0.037 0.000 0.881 133 D CB 1.324 42.209 40.800 0.141 0.000 1.191 133 D HN 0.166 nan 8.370 nan 0.000 0.445 134 S N 2.083 117.794 115.700 0.018 0.000 2.382 134 S HA -0.117 4.355 4.470 0.004 0.000 0.228 134 S C 2.104 176.721 174.600 0.029 0.000 1.027 134 S CA 0.746 58.948 58.200 0.003 0.000 0.991 134 S CB -0.633 62.572 63.200 0.007 0.000 0.823 134 S HN 0.602 nan 8.310 nan 0.000 0.469 135 G N 1.353 110.195 108.800 0.070 0.000 2.402 135 G HA2 -0.090 3.872 3.960 0.004 0.000 0.216 135 G HA3 -0.090 3.872 3.960 0.004 0.000 0.216 135 G C 1.442 176.369 174.900 0.045 0.000 1.162 135 G CA 0.897 46.026 45.100 0.049 0.000 0.777 135 G HN 0.459 nan 8.290 nan 0.000 0.539 136 V N 0.390 120.370 119.914 0.109 0.000 2.295 136 V HA -0.187 3.935 4.120 0.004 0.000 0.246 136 V C 3.021 179.185 176.094 0.117 0.000 1.049 136 V CA 1.885 64.268 62.300 0.139 0.000 1.024 136 V CB -0.370 31.586 31.823 0.221 0.000 0.648 136 V HN 0.286 nan 8.190 nan 0.000 0.447 137 Q N -0.345 119.461 119.800 0.010 0.000 2.124 137 Q HA -0.160 4.182 4.340 0.004 0.000 0.202 137 Q C 2.415 178.472 176.000 0.096 0.000 0.977 137 Q CA 1.886 57.674 55.803 -0.026 0.000 0.850 137 Q CB -0.681 27.962 28.738 -0.158 0.000 0.901 137 Q HN 0.664 nan 8.270 nan 0.000 0.429 138 A N 0.208 123.064 122.820 0.060 0.000 1.902 138 A HA -0.210 4.112 4.320 0.004 0.000 0.217 138 A C 2.504 180.140 177.584 0.087 0.000 1.181 138 A CA 1.625 53.695 52.037 0.054 0.000 0.623 138 A CB -1.177 17.840 19.000 0.028 0.000 0.818 138 A HN 0.526 nan 8.150 nan 0.000 0.443 139 C N -1.552 117.819 119.300 0.117 0.000 2.440 139 C HA -0.045 4.417 4.460 0.004 0.000 0.278 139 C C 2.430 177.601 174.990 0.301 0.000 1.295 139 C CA 0.990 60.110 59.018 0.169 0.000 1.738 139 C CB -1.592 26.213 27.740 0.108 0.000 1.987 139 C HN 0.652 nan 8.230 nan 0.000 0.492 140 F N 2.729 122.789 119.950 0.184 0.000 2.126 140 F HA -0.096 4.433 4.527 0.003 0.000 0.299 140 F C 2.024 177.897 175.800 0.122 0.000 1.096 140 F CA 2.130 60.263 58.000 0.222 0.000 1.255 140 F CB -0.818 38.293 39.000 0.186 0.000 0.997 140 F HN 0.245 nan 8.300 nan 0.000 0.479 141 N N 0.712 119.330 118.700 -0.137 0.000 2.609 141 N HA -0.082 4.661 4.740 0.004 0.000 0.190 141 N C 0.914 176.312 175.510 -0.186 0.000 1.157 141 N CA 0.668 53.570 53.050 -0.247 0.000 0.918 141 N CB -0.274 38.173 38.487 -0.066 0.000 0.978 141 N HN 0.474 nan 8.380 nan 0.000 0.448 142 R N -0.077 120.366 120.500 -0.095 0.000 2.546 142 R HA 0.121 4.463 4.340 0.004 0.000 0.320 142 R C 1.503 177.705 176.300 -0.164 0.000 1.021 142 R CA -0.043 56.027 56.100 -0.050 0.000 1.088 142 R CB 0.249 30.592 30.300 0.071 0.000 1.278 142 R HN 0.108 nan 8.270 nan 0.000 0.557 143 S N 1.371 116.829 115.700 -0.403 0.000 2.528 143 S HA -0.227 4.245 4.470 0.004 0.000 0.244 143 S C 1.849 176.055 174.600 -0.657 0.000 0.982 143 S CA 1.055 58.757 58.200 -0.831 0.000 0.953 143 S CB -0.179 62.638 63.200 -0.638 0.000 0.754 143 S HN 0.484 nan 8.310 nan 0.000 0.529 144 R N 0.800 121.076 120.500 -0.372 0.000 2.275 144 R HA 0.196 4.538 4.340 0.004 0.000 0.199 144 R C 1.447 177.634 176.300 -0.189 0.000 0.989 144 R CA 1.021 56.965 56.100 -0.260 0.000 1.016 144 R CB -0.449 29.734 30.300 -0.195 0.000 0.918 144 R HN 0.471 nan 8.270 nan 0.000 0.473 145 E N 0.269 120.377 120.200 -0.154 0.000 2.502 145 E HA 0.023 4.375 4.350 0.004 0.000 0.194 145 E C -0.757 175.936 176.600 0.155 0.000 1.062 145 E CA 0.241 56.655 56.400 0.023 0.000 0.867 145 E CB 0.113 29.883 29.700 0.117 0.000 0.888 145 E HN 0.508 nan 8.360 nan 0.000 0.510 146 Y N -2.991 117.304 120.300 -0.009 0.000 2.750 146 Y HA 0.328 4.881 4.550 0.004 0.000 0.335 146 Y C -1.234 174.676 175.900 0.016 0.000 1.252 146 Y CA -1.580 56.525 58.100 0.009 0.000 1.064 146 Y CB 0.565 39.038 38.460 0.022 0.000 1.321 146 Y HN -0.351 nan 8.280 nan 0.000 0.451 147 Q N 1.630 121.565 119.800 0.224 0.000 2.288 147 Q HA 0.543 4.886 4.340 0.004 0.000 0.258 147 Q C -1.614 174.500 176.000 0.189 0.000 0.957 147 Q CA -0.503 55.375 55.803 0.124 0.000 0.919 147 Q CB 1.691 30.504 28.738 0.126 0.000 1.185 147 Q HN 0.590 nan 8.270 nan 0.000 0.408 148 L N 2.843 124.106 121.223 0.068 0.000 2.482 148 L HA 0.395 4.737 4.340 0.004 0.000 0.263 148 L C -1.223 175.710 176.870 0.105 0.000 0.957 148 L CA -0.630 54.291 54.840 0.135 0.000 0.836 148 L CB 2.119 44.244 42.059 0.110 0.000 1.324 148 L HN 0.472 nan 8.230 nan 0.000 0.406 149 N N 2.897 121.679 118.700 0.137 0.000 2.412 149 N HA -0.007 4.735 4.740 0.004 0.000 0.258 149 N C 0.454 176.030 175.510 0.109 0.000 1.236 149 N CA 0.203 53.323 53.050 0.117 0.000 0.882 149 N CB 0.708 39.279 38.487 0.139 0.000 1.066 149 N HN 0.640 nan 8.380 nan 0.000 0.465 150 D N 0.815 121.257 120.400 0.069 0.000 2.158 150 D HA -0.116 4.527 4.640 0.004 0.000 0.197 150 D C 0.464 176.794 176.300 0.051 0.000 0.995 150 D CA 1.408 55.439 54.000 0.052 0.000 0.846 150 D CB 0.139 40.950 40.800 0.018 0.000 0.941 150 D HN 0.413 nan 8.370 nan 0.000 0.456 151 S N 0.457 116.165 115.700 0.014 0.000 2.671 151 S HA 0.236 4.708 4.470 0.004 0.000 0.220 151 S C 1.739 176.353 174.600 0.024 0.000 0.951 151 S CA 0.108 58.262 58.200 -0.076 0.000 0.932 151 S CB 0.561 63.578 63.200 -0.305 0.000 0.777 151 S HN 0.275 nan 8.310 nan 0.000 0.508 152 A N 2.416 125.304 122.820 0.112 0.000 1.859 152 A HA -0.043 4.279 4.320 0.004 0.000 0.217 152 A C 2.394 179.914 177.584 -0.108 0.000 1.198 152 A CA 1.803 53.883 52.037 0.073 0.000 0.629 152 A CB -1.258 17.844 19.000 0.169 0.000 0.830 152 A HN 0.592 nan 8.150 nan 0.000 0.446 153 A N -1.983 120.835 122.820 -0.003 0.000 1.969 153 A HA -0.065 4.257 4.320 0.004 0.000 0.218 153 A C 2.109 179.668 177.584 -0.041 0.000 1.169 153 A CA 1.635 53.642 52.037 -0.051 0.000 0.635 153 A CB -0.776 18.356 19.000 0.220 0.000 0.810 153 A HN 0.792 nan 8.150 nan 0.000 0.445 154 Y N -0.827 119.390 120.300 -0.137 0.000 2.128 154 Y HA -0.279 4.273 4.550 0.003 0.000 0.284 154 Y C 2.117 177.891 175.900 -0.211 0.000 1.154 154 Y CA 2.165 60.142 58.100 -0.205 0.000 1.149 154 Y CB -0.387 37.863 38.460 -0.350 0.000 0.976 154 Y HN 0.356 nan 8.280 nan 0.000 0.505 155 Y N -0.201 120.088 120.300 -0.020 0.000 2.206 155 Y HA -0.132 4.420 4.550 0.003 0.000 0.292 155 Y C 2.405 178.104 175.900 -0.335 0.000 1.123 155 Y CA 1.263 59.277 58.100 -0.144 0.000 1.142 155 Y CB -0.894 37.548 38.460 -0.029 0.000 1.006 155 Y HN 0.097 nan 8.280 nan 0.000 0.518 156 L N -0.142 120.866 121.223 -0.358 0.000 2.046 156 L HA -0.257 4.085 4.340 0.004 0.000 0.208 156 L C 1.904 178.415 176.870 -0.598 0.000 1.077 156 L CA 1.316 55.670 54.840 -0.810 0.000 0.747 156 L CB -0.535 40.406 42.059 -1.863 0.000 0.896 156 L HN 0.235 nan 8.230 nan 0.000 0.432 157 N N -0.225 118.297 118.700 -0.297 0.000 2.381 157 N HA -0.129 4.613 4.740 0.004 0.000 0.182 157 N C 0.523 175.974 175.510 -0.099 0.000 1.025 157 N CA 1.036 54.082 53.050 -0.007 0.000 0.888 157 N CB -0.119 38.401 38.487 0.055 0.000 0.965 157 N HN 0.284 nan 8.380 nan 0.000 0.438 158 D N 0.048 120.327 120.400 -0.201 0.000 2.525 158 D HA 0.089 4.731 4.640 0.004 0.000 0.229 158 D C 1.475 177.678 176.300 -0.162 0.000 1.202 158 D CA -0.306 53.579 54.000 -0.191 0.000 0.828 158 D CB 0.177 40.803 40.800 -0.289 0.000 1.008 158 D HN -0.071 nan 8.370 nan 0.000 0.493 159 L N 0.932 122.063 121.223 -0.154 0.000 2.013 159 L HA -0.190 4.152 4.340 0.004 0.000 0.212 159 L C 1.416 178.201 176.870 -0.141 0.000 1.073 159 L CA 1.850 56.595 54.840 -0.158 0.000 0.753 159 L CB -0.553 41.423 42.059 -0.138 0.000 0.890 159 L HN 0.121 nan 8.230 nan 0.000 0.432 160 D N -1.295 119.046 120.400 -0.099 0.000 2.149 160 D HA -0.210 4.432 4.640 0.004 0.000 0.198 160 D C 2.303 178.552 176.300 -0.086 0.000 0.990 160 D CA 0.995 54.948 54.000 -0.077 0.000 0.839 160 D CB -0.029 40.743 40.800 -0.047 0.000 0.948 160 D HN 0.331 nan 8.370 nan 0.000 0.460 161 R N 0.824 121.264 120.500 -0.101 0.000 2.057 161 R HA -0.037 4.305 4.340 0.004 0.000 0.229 161 R C 2.621 178.798 176.300 -0.205 0.000 1.136 161 R CA 0.862 56.910 56.100 -0.086 0.000 0.952 161 R CB -0.271 29.997 30.300 -0.053 0.000 0.848 161 R HN 0.262 nan 8.270 nan 0.000 0.430 162 I N -1.688 118.643 120.570 -0.398 0.000 2.567 162 I HA -0.011 4.161 4.170 0.004 0.000 0.257 162 I C 1.813 177.573 176.117 -0.595 0.000 1.184 162 I CA 1.621 62.329 61.300 -0.986 0.000 1.451 162 I CB -0.267 37.291 38.000 -0.736 0.000 1.089 162 I HN 0.086 nan 8.210 nan 0.000 0.441 163 A N 1.416 124.073 122.820 -0.272 0.000 2.195 163 A HA 0.046 4.369 4.320 0.004 0.000 0.210 163 A C 1.329 178.885 177.584 -0.047 0.000 1.165 163 A CA -0.048 51.893 52.037 -0.160 0.000 0.806 163 A CB -0.464 18.433 19.000 -0.173 0.000 0.847 163 A HN 0.744 nan 8.150 nan 0.000 0.482 164 Q N 0.558 120.347 119.800 -0.019 0.000 2.428 164 Q HA 0.235 4.577 4.340 0.004 0.000 0.276 164 Q C -2.543 173.518 176.000 0.101 0.000 1.059 164 Q CA -1.485 54.342 55.803 0.040 0.000 0.923 164 Q CB -0.481 28.288 28.738 0.051 0.000 1.283 164 Q HN 0.100 nan 8.270 nan 0.000 0.447 165 P HA -0.024 nan 4.420 nan 0.000 0.268 165 P C -0.953 176.411 177.300 0.107 0.000 1.205 165 P CA 0.111 63.267 63.100 0.093 0.000 0.771 165 P CB 0.352 32.090 31.700 0.064 0.000 0.858 166 N N -0.554 118.212 118.700 0.109 0.000 2.747 166 N HA -0.247 4.495 4.740 0.004 0.000 0.249 166 N C -0.429 175.135 175.510 0.090 0.000 1.107 166 N CA 0.557 53.652 53.050 0.075 0.000 0.707 166 N CB -2.294 36.221 38.487 0.048 0.000 1.054 166 N HN 0.535 nan 8.380 nan 0.000 0.555 167 Y N 1.393 121.704 120.300 0.018 0.000 2.526 167 Y HA 0.421 4.973 4.550 0.004 0.000 0.330 167 Y C 0.363 176.239 175.900 -0.040 0.000 1.156 167 Y CA -0.089 58.015 58.100 0.007 0.000 1.419 167 Y CB 0.465 38.955 38.460 0.051 0.000 1.250 167 Y HN 0.171 nan 8.280 nan 0.000 0.540 168 I N 9.012 129.209 120.570 -0.622 0.000 2.447 168 I HA 0.317 4.489 4.170 0.004 0.000 0.287 168 I C -2.389 173.253 176.117 -0.791 0.000 1.023 168 I CA -2.332 58.581 61.300 -0.646 0.000 1.083 168 I CB 1.886 39.724 38.000 -0.270 0.000 1.245 168 I HN 0.537 nan 8.210 nan 0.000 0.434 169 P HA 0.009 nan 4.420 nan 0.000 0.264 169 P C -0.118 177.088 177.300 -0.157 0.000 1.183 169 P CA 0.117 62.980 63.100 -0.396 0.000 0.763 169 P CB 0.383 31.934 31.700 -0.248 0.000 0.807 170 T N -0.192 114.354 114.554 -0.014 0.000 2.847 170 T HA 0.118 4.470 4.350 0.004 0.000 0.279 170 T C 1.286 175.968 174.700 -0.030 0.000 0.984 170 T CA -0.644 61.459 62.100 0.005 0.000 0.988 170 T CB 0.598 69.507 68.868 0.068 0.000 1.040 170 T HN 0.268 nan 8.240 nan 0.000 0.528 171 Q N 0.137 119.924 119.800 -0.022 0.000 2.135 171 Q HA -0.199 4.143 4.340 0.004 0.000 0.204 171 Q C 2.156 178.095 176.000 -0.101 0.000 0.981 171 Q CA 1.760 57.533 55.803 -0.050 0.000 0.856 171 Q CB -0.567 28.174 28.738 0.006 0.000 0.902 171 Q HN 0.849 nan 8.270 nan 0.000 0.425 172 Q N 1.189 120.961 119.800 -0.047 0.000 2.119 172 Q HA -0.133 4.209 4.340 0.004 0.000 0.201 172 Q C 1.319 177.242 176.000 -0.129 0.000 0.972 172 Q CA 1.482 57.235 55.803 -0.083 0.000 0.847 172 Q CB -0.052 28.695 28.738 0.014 0.000 0.903 172 Q HN 0.257 nan 8.270 nan 0.000 0.433 173 D N -0.815 119.608 120.400 0.038 0.000 2.117 173 D HA -0.134 4.508 4.640 0.004 0.000 0.197 173 D C 1.858 178.141 176.300 -0.028 0.000 0.987 173 D CA 1.449 55.554 54.000 0.175 0.000 0.829 173 D CB -0.132 40.849 40.800 0.302 0.000 0.961 173 D HN 0.184 nan 8.370 nan 0.000 0.460 174 V N 1.120 120.880 119.914 -0.257 0.000 2.295 174 V HA -0.212 3.910 4.120 0.004 0.000 0.246 174 V C 2.703 178.480 176.094 -0.528 0.000 1.049 174 V CA 1.103 63.024 62.300 -0.632 0.000 1.024 174 V CB -0.533 30.651 31.823 -1.064 0.000 0.648 174 V HN 0.179 nan 8.190 nan 0.000 0.447 175 L N -0.433 120.559 121.223 -0.384 0.000 2.127 175 L HA -0.173 4.170 4.340 0.004 0.000 0.211 175 L C 2.697 179.408 176.870 -0.266 0.000 1.089 175 L CA 1.362 56.029 54.840 -0.290 0.000 0.757 175 L CB -0.512 41.408 42.059 -0.231 0.000 0.899 175 L HN 0.240 nan 8.230 nan 0.000 0.434 176 R N -0.161 120.151 120.500 -0.313 0.000 2.276 176 R HA 0.022 4.365 4.340 0.004 0.000 0.203 176 R C 0.883 177.128 176.300 -0.091 0.000 1.017 176 R CA 0.549 56.431 56.100 -0.363 0.000 1.010 176 R CB -0.968 28.821 30.300 -0.852 0.000 0.900 176 R HN 0.432 nan 8.270 nan 0.000 0.469 177 T N -0.018 114.547 114.554 0.019 0.000 2.940 177 T HA 0.129 4.481 4.350 0.004 0.000 0.309 177 T C 0.366 175.109 174.700 0.072 0.000 1.056 177 T CA -0.468 61.706 62.100 0.124 0.000 1.137 177 T CB 1.604 70.520 68.868 0.081 0.000 0.976 177 T HN -0.004 nan 8.240 nan 0.000 0.547 178 R N 2.120 122.685 120.500 0.108 0.000 2.393 178 R HA 0.568 4.910 4.340 0.004 0.000 0.315 178 R C -2.003 174.344 176.300 0.079 0.000 0.952 178 R CA -0.705 55.442 56.100 0.079 0.000 0.842 178 R CB 1.341 31.690 30.300 0.082 0.000 1.163 178 R HN 0.627 nan 8.270 nan 0.000 0.450 179 V N 5.613 125.570 119.914 0.071 0.000 2.577 179 V HA 0.220 4.342 4.120 0.004 0.000 0.294 179 V C -0.341 175.792 176.094 0.064 0.000 1.052 179 V CA -1.083 61.257 62.300 0.068 0.000 0.891 179 V CB 1.875 33.741 31.823 0.072 0.000 1.017 179 V HN 0.705 nan 8.190 nan 0.000 0.436 180 K N 2.194 122.632 120.400 0.063 0.000 2.484 180 K HA 0.192 4.514 4.320 0.004 0.000 0.280 180 K C 0.249 176.891 176.600 0.069 0.000 1.013 180 K CA 0.095 56.422 56.287 0.067 0.000 1.029 180 K CB 0.509 33.049 32.500 0.066 0.000 0.902 180 K HN 0.622 nan 8.250 nan 0.000 0.481 181 T N 2.741 117.342 114.554 0.079 0.000 2.780 181 T HA 0.174 4.526 4.350 0.004 0.000 0.294 181 T C 0.270 175.029 174.700 0.097 0.000 0.949 181 T CA -0.401 61.750 62.100 0.084 0.000 1.074 181 T CB 0.705 69.626 68.868 0.089 0.000 0.910 181 T HN 0.646 nan 8.240 nan 0.000 0.501 182 T N 0.115 114.721 114.554 0.086 0.000 2.876 182 T HA 0.791 5.144 4.350 0.004 0.000 0.289 182 T C 0.329 175.083 174.700 0.090 0.000 1.014 182 T CA -0.182 61.972 62.100 0.090 0.000 0.986 182 T CB 1.696 70.605 68.868 0.069 0.000 1.021 182 T HN 1.100 nan 8.240 nan 0.000 0.458 183 G N 1.510 110.373 108.800 0.105 0.000 2.725 183 G HA2 -0.062 3.900 3.960 0.004 0.000 0.220 183 G HA3 -0.062 3.900 3.960 0.004 0.000 0.220 183 G C -0.731 174.246 174.900 0.127 0.000 1.357 183 G CA -0.445 44.716 45.100 0.102 0.000 0.866 183 G HN 1.113 nan 8.290 nan 0.000 0.548 184 I N 0.249 120.896 120.570 0.127 0.000 2.330 184 I HA 0.434 4.606 4.170 0.004 0.000 0.289 184 I C 0.361 176.544 176.117 0.111 0.000 1.001 184 I CA -0.926 60.469 61.300 0.159 0.000 1.193 184 I CB 1.617 39.750 38.000 0.222 0.000 1.345 184 I HN 0.351 nan 8.210 nan 0.000 0.461 185 V N 6.141 126.105 119.914 0.083 0.000 2.407 185 V HA 0.283 4.405 4.120 0.004 0.000 0.278 185 V C 0.111 176.174 176.094 -0.052 0.000 1.037 185 V CA -0.467 61.850 62.300 0.027 0.000 0.900 185 V CB 1.499 33.343 31.823 0.035 0.000 0.983 185 V HN 0.737 nan 8.190 nan 0.000 0.459 186 E N 3.112 123.237 120.200 -0.124 0.000 2.183 186 E HA 0.655 5.007 4.350 0.004 0.000 0.271 186 E C -1.091 175.429 176.600 -0.132 0.000 0.919 186 E CA -0.420 55.782 56.400 -0.330 0.000 0.781 186 E CB 1.801 31.254 29.700 -0.411 0.000 1.140 186 E HN 0.714 nan 8.360 nan 0.000 0.402 187 T N 3.158 117.674 114.554 -0.063 0.000 2.900 187 T HA 0.399 4.752 4.350 0.004 0.000 0.295 187 T C -1.105 173.792 174.700 0.328 0.000 1.044 187 T CA -0.686 61.491 62.100 0.128 0.000 0.995 187 T CB 1.086 70.023 68.868 0.115 0.000 1.072 187 T HN 0.417 nan 8.240 nan 0.000 0.473 188 H N 1.269 120.401 119.070 0.103 0.000 2.622 188 H HA 0.707 5.265 4.556 0.003 0.000 0.363 188 H C -1.116 174.391 175.328 0.299 0.000 1.151 188 H CA -1.006 55.119 56.048 0.128 0.000 1.184 188 H CB 2.033 31.898 29.762 0.171 0.000 1.643 188 H HN 0.658 nan 8.280 nan 0.000 0.531 189 F N -1.465 118.633 119.950 0.247 0.000 2.725 189 F HA 0.380 4.909 4.527 0.002 0.000 0.309 189 F C -1.438 174.531 175.800 0.281 0.000 1.132 189 F CA -0.950 57.159 58.000 0.182 0.000 0.957 189 F CB 1.077 40.101 39.000 0.041 0.000 1.286 189 F HN 0.218 nan 8.300 nan 0.000 0.440 190 T N 3.011 117.806 114.554 0.402 0.000 2.794 190 T HA 0.674 5.026 4.350 0.004 0.000 0.280 190 T C -1.851 173.144 174.700 0.492 0.000 0.987 190 T CA -0.270 62.043 62.100 0.355 0.000 0.993 190 T CB 1.214 70.220 68.868 0.229 0.000 0.939 190 T HN 0.624 nan 8.240 nan 0.000 0.449 191 F N 2.701 122.847 119.950 0.327 0.000 2.604 191 F HA 0.406 4.934 4.527 0.003 0.000 0.316 191 F C -0.050 175.924 175.800 0.289 0.000 1.136 191 F CA -1.754 56.406 58.000 0.267 0.000 0.989 191 F CB 1.236 40.284 39.000 0.081 0.000 1.258 191 F HN 0.637 nan 8.300 nan 0.000 0.451 192 K N 4.969 125.281 120.400 -0.148 0.000 3.077 192 K HA -0.235 4.087 4.320 0.004 0.000 0.264 192 K C -0.238 176.306 176.600 -0.094 0.000 1.008 192 K CA 1.191 57.312 56.287 -0.276 0.000 0.740 192 K CB -1.070 31.071 32.500 -0.599 0.000 1.273 192 K HN 0.847 nan 8.250 nan 0.000 0.477 193 D N -2.228 118.175 120.400 0.006 0.000 2.978 193 D HA -0.219 4.423 4.640 0.004 0.000 0.205 193 D C -0.021 176.270 176.300 -0.015 0.000 1.093 193 D CA 1.551 55.554 54.000 0.005 0.000 1.006 193 D CB -0.933 39.852 40.800 -0.025 0.000 1.116 193 D HN 0.422 nan 8.370 nan 0.000 0.419 194 L N 0.591 121.800 121.223 -0.023 0.000 2.325 194 L HA 0.311 4.653 4.340 0.004 0.000 0.279 194 L C 0.943 177.756 176.870 -0.096 0.000 1.054 194 L CA -0.654 54.086 54.840 -0.167 0.000 0.804 194 L CB 1.649 43.440 42.059 -0.447 0.000 1.200 194 L HN 0.077 nan 8.230 nan 0.000 0.436 195 H N 3.424 122.335 119.070 -0.266 0.000 2.820 195 H HA 0.274 4.832 4.556 0.004 0.000 0.278 195 H C -1.177 173.914 175.328 -0.396 0.000 1.142 195 H CA -0.748 55.170 56.048 -0.216 0.000 1.346 195 H CB 0.416 30.089 29.762 -0.148 0.000 1.438 195 H HN 0.339 nan 8.280 nan 0.000 0.473 196 F N 4.050 123.668 119.950 -0.554 0.000 2.412 196 F HA 0.240 4.769 4.527 0.002 0.000 0.348 196 F C 0.403 175.664 175.800 -0.898 0.000 1.102 196 F CA -0.277 57.234 58.000 -0.814 0.000 1.196 196 F CB 1.090 39.221 39.000 -1.448 0.000 1.144 196 F HN 0.427 nan 8.300 nan 0.000 0.541 197 K N 4.623 124.726 120.400 -0.494 0.000 2.575 197 K HA 0.319 4.641 4.320 0.004 0.000 0.236 197 K C -0.786 175.775 176.600 -0.065 0.000 0.976 197 K CA -0.409 55.592 56.287 -0.476 0.000 0.985 197 K CB 1.515 33.760 32.500 -0.425 0.000 1.198 197 K HN 0.612 nan 8.250 nan 0.000 0.464 198 M N 3.653 123.207 119.600 -0.077 0.000 2.144 198 M HA 0.412 4.894 4.480 0.004 0.000 0.356 198 M C -1.436 174.800 176.300 -0.106 0.000 1.217 198 M CA -0.366 54.984 55.300 0.084 0.000 1.087 198 M CB 0.440 33.157 32.600 0.195 0.000 1.609 198 M HN 0.294 nan 8.290 nan 0.000 0.467 199 F N 3.043 123.026 119.950 0.054 0.000 2.458 199 F HA 0.450 4.979 4.527 0.003 0.000 0.336 199 F C -0.254 175.554 175.800 0.014 0.000 1.114 199 F CA -0.776 57.254 58.000 0.050 0.000 0.987 199 F CB 1.307 40.340 39.000 0.055 0.000 1.130 199 F HN 0.479 nan 8.300 nan 0.000 0.458 200 D N 2.609 123.088 120.400 0.132 0.000 2.498 200 D HA 0.633 5.276 4.640 0.004 0.000 0.247 200 D C -1.145 175.205 176.300 0.083 0.000 1.070 200 D CA -0.377 53.662 54.000 0.064 0.000 0.842 200 D CB 1.953 42.775 40.800 0.037 0.000 1.361 200 D HN 0.352 nan 8.370 nan 0.000 0.484 201 V N 0.330 120.270 119.914 0.043 0.000 3.164 201 V HA 1.008 5.130 4.120 0.004 0.000 0.313 201 V C 0.494 176.679 176.094 0.150 0.000 1.188 201 V CA -0.839 61.528 62.300 0.110 0.000 1.058 201 V CB 1.201 33.088 31.823 0.106 0.000 1.110 201 V HN 0.563 nan 8.190 nan 0.000 0.453 202 G N -0.708 108.249 108.800 0.262 0.000 2.412 202 G HA2 0.532 4.494 3.960 0.004 0.000 0.318 202 G HA3 0.532 4.494 3.960 0.004 0.000 0.318 202 G C 0.601 175.755 174.900 0.423 0.000 1.146 202 G CA -0.181 45.073 45.100 0.256 0.000 0.882 202 G HN 1.479 nan 8.290 nan 0.000 0.501 203 G N -0.396 108.589 108.800 0.308 0.000 2.986 203 G HA2 0.159 4.121 3.960 0.004 0.000 0.213 203 G HA3 0.159 4.121 3.960 0.004 0.000 0.213 203 G C 0.775 175.781 174.900 0.176 0.000 1.156 203 G CA -0.007 45.304 45.100 0.352 0.000 0.763 203 G HN 0.808 nan 8.290 nan 0.000 0.547 204 Q N -0.063 119.810 119.800 0.123 0.000 2.454 204 Q HA 0.307 4.649 4.340 0.004 0.000 0.247 204 Q C 1.414 177.416 176.000 0.004 0.000 1.028 204 Q CA -0.626 55.214 55.803 0.061 0.000 0.910 204 Q CB 1.253 30.027 28.738 0.061 0.000 1.276 204 Q HN 0.128 nan 8.270 nan 0.000 0.489 205 R N 1.065 121.556 120.500 -0.015 0.000 2.168 205 R HA -0.285 4.058 4.340 0.004 0.000 0.242 205 R C 2.153 178.410 176.300 -0.072 0.000 1.123 205 R CA 2.901 58.968 56.100 -0.055 0.000 0.928 205 R CB -0.702 29.582 30.300 -0.027 0.000 0.873 205 R HN 0.953 nan 8.270 nan 0.000 0.434 206 S N 0.422 116.105 115.700 -0.028 0.000 2.387 206 S HA -0.150 4.322 4.470 0.004 0.000 0.230 206 S C 1.652 176.243 174.600 -0.014 0.000 1.035 206 S CA 1.388 59.578 58.200 -0.017 0.000 1.014 206 S CB -0.299 62.907 63.200 0.010 0.000 0.836 206 S HN 0.412 nan 8.310 nan 0.000 0.466 207 E N 1.441 121.644 120.200 0.005 0.000 2.112 207 E HA 0.060 4.413 4.350 0.004 0.000 0.190 207 E C 2.306 178.877 176.600 -0.049 0.000 0.979 207 E CA 0.396 56.833 56.400 0.061 0.000 0.814 207 E CB -0.302 29.493 29.700 0.158 0.000 0.762 207 E HN 0.579 nan 8.360 nan 0.000 0.460 208 R N 1.070 121.366 120.500 -0.340 0.000 2.105 208 R HA -0.082 4.260 4.340 0.004 0.000 0.239 208 R C 2.062 177.962 176.300 -0.666 0.000 1.135 208 R CA 0.866 56.304 56.100 -1.104 0.000 0.967 208 R CB -0.182 29.479 30.300 -1.064 0.000 0.861 208 R HN 0.048 nan 8.270 nan 0.000 0.442 209 K N 0.984 121.198 120.400 -0.309 0.000 2.211 209 K HA -0.135 4.187 4.320 0.004 0.000 0.204 209 K C 1.490 178.018 176.600 -0.120 0.000 1.047 209 K CA 1.149 57.326 56.287 -0.183 0.000 0.935 209 K CB -0.029 32.410 32.500 -0.101 0.000 0.728 209 K HN 0.274 nan 8.250 nan 0.000 0.452 210 K N -0.792 119.602 120.400 -0.009 0.000 2.404 210 K HA -0.003 4.319 4.320 0.004 0.000 0.194 210 K C 1.385 178.118 176.600 0.222 0.000 1.023 210 K CA -0.180 56.205 56.287 0.162 0.000 1.094 210 K CB 0.142 32.813 32.500 0.285 0.000 0.841 210 K HN 0.099 nan 8.250 nan 0.000 0.523 211 W N 1.710 122.968 121.300 -0.070 0.000 2.338 211 W HA -0.165 4.498 4.660 0.004 0.000 0.304 211 W C 1.714 177.966 176.519 -0.445 0.000 1.212 211 W CA 0.550 57.859 57.345 -0.060 0.000 1.264 211 W CB -0.844 28.674 29.460 0.097 0.000 1.142 211 W HN 0.108 nan 8.180 nan 0.000 0.512 212 I N -1.987 118.203 120.570 -0.633 0.000 2.623 212 I HA -0.292 3.880 4.170 0.004 0.000 0.261 212 I C 2.001 177.700 176.117 -0.696 0.000 1.204 212 I CA 1.643 62.212 61.300 -1.220 0.000 1.444 212 I CB -1.533 35.932 38.000 -0.891 0.000 1.094 212 I HN 0.036 nan 8.210 nan 0.000 0.451 213 H N 0.025 118.972 119.070 -0.205 0.000 2.524 213 H HA 0.127 4.685 4.556 0.003 0.000 0.282 213 H C 1.662 176.986 175.328 -0.007 0.000 1.016 213 H CA 1.233 57.234 56.048 -0.078 0.000 1.270 213 H CB -0.058 29.696 29.762 -0.012 0.000 1.394 213 H HN 0.471 nan 8.280 nan 0.000 0.568 214 C N 0.609 119.991 119.300 0.137 0.000 2.906 214 C HA 0.115 4.577 4.460 0.004 0.000 0.274 214 C C 1.742 176.943 174.990 0.351 0.000 1.257 214 C CA -0.543 58.578 59.018 0.171 0.000 1.695 214 C CB -1.370 26.473 27.740 0.171 0.000 1.958 214 C HN 0.280 nan 8.230 nan 0.000 0.619 215 F N 2.087 122.111 119.950 0.123 0.000 2.722 215 F HA 0.071 4.601 4.527 0.004 0.000 0.298 215 F C 1.220 177.272 175.800 0.421 0.000 1.175 215 F CA 0.458 58.625 58.000 0.279 0.000 1.462 215 F CB -0.819 38.183 39.000 0.002 0.000 1.111 215 F HN 0.313 nan 8.300 nan 0.000 0.592 216 E N -0.282 120.152 120.200 0.390 0.000 2.227 216 E HA 0.441 4.793 4.350 0.004 0.000 0.282 216 E C 1.105 177.818 176.600 0.187 0.000 1.015 216 E CA 0.328 56.935 56.400 0.344 0.000 0.823 216 E CB 0.827 30.642 29.700 0.193 0.000 1.081 216 E HN 0.245 nan 8.360 nan 0.000 0.396 217 G N 3.175 112.079 108.800 0.173 0.000 2.203 217 G HA2 -0.262 3.700 3.960 0.004 0.000 0.263 217 G HA3 -0.262 3.700 3.960 0.004 0.000 0.263 217 G C 0.111 175.012 174.900 0.001 0.000 1.012 217 G CA 0.341 45.468 45.100 0.043 0.000 0.749 217 G HN 0.548 nan 8.290 nan 0.000 0.512 218 V N 0.760 120.706 119.914 0.054 0.000 2.529 218 V HA 0.223 4.345 4.120 0.004 0.000 0.292 218 V C 1.799 177.871 176.094 -0.036 0.000 1.028 218 V CA 1.004 63.307 62.300 0.004 0.000 1.074 218 V CB 0.887 32.739 31.823 0.049 0.000 0.958 218 V HN 0.400 nan 8.190 nan 0.000 0.481 219 T N 3.130 117.650 114.554 -0.058 0.000 2.851 219 T HA 0.285 4.637 4.350 0.004 0.000 0.262 219 T C 0.615 175.268 174.700 -0.078 0.000 1.043 219 T CA 1.218 63.272 62.100 -0.076 0.000 1.140 219 T CB 0.190 69.001 68.868 -0.095 0.000 0.872 219 T HN 0.931 nan 8.240 nan 0.000 0.446 220 A N 0.196 122.974 122.820 -0.071 0.000 2.574 220 A HA 0.719 5.041 4.320 0.004 0.000 0.297 220 A C -1.581 175.937 177.584 -0.109 0.000 1.062 220 A CA -0.755 51.229 52.037 -0.087 0.000 0.686 220 A CB 1.132 20.095 19.000 -0.063 0.000 1.285 220 A HN 0.294 nan 8.150 nan 0.000 0.403 221 I N 1.893 122.368 120.570 -0.159 0.000 2.404 221 I HA 0.393 4.565 4.170 0.004 0.000 0.293 221 I C -0.719 175.330 176.117 -0.113 0.000 0.992 221 I CA -0.398 60.791 61.300 -0.184 0.000 1.149 221 I CB 1.666 39.470 38.000 -0.325 0.000 1.315 221 I HN 0.493 nan 8.210 nan 0.000 0.446 222 I N 6.650 127.132 120.570 -0.146 0.000 2.337 222 I HA 0.197 4.369 4.170 0.004 0.000 0.285 222 I C -0.685 175.327 176.117 -0.175 0.000 1.041 222 I CA -0.425 60.717 61.300 -0.263 0.000 1.199 222 I CB 0.662 38.381 38.000 -0.469 0.000 1.370 222 I HN 0.406 nan 8.210 nan 0.000 0.470 223 F N 6.890 126.754 119.950 -0.144 0.000 2.404 223 F HA 0.353 4.882 4.527 0.003 0.000 0.358 223 F C 0.274 176.048 175.800 -0.043 0.000 1.120 223 F CA -0.389 57.592 58.000 -0.031 0.000 1.144 223 F CB 0.413 39.528 39.000 0.191 0.000 1.133 223 F HN 0.367 nan 8.300 nan 0.000 0.495 224 C N 5.569 124.675 119.300 -0.324 0.000 2.401 224 C HA 0.760 5.222 4.460 0.004 0.000 0.365 224 C C -0.219 174.679 174.990 -0.153 0.000 1.250 224 C CA -0.877 58.062 59.018 -0.132 0.000 2.131 224 C CB 0.731 28.416 27.740 -0.091 0.000 2.445 224 C HN 0.592 nan 8.230 nan 0.000 0.550 225 V N 2.370 122.245 119.914 -0.065 0.000 2.686 225 V HA 0.623 4.745 4.120 0.004 0.000 0.306 225 V C 0.115 176.181 176.094 -0.046 0.000 1.065 225 V CA -0.427 61.833 62.300 -0.067 0.000 0.894 225 V CB 1.765 33.408 31.823 -0.301 0.000 1.004 225 V HN 1.043 nan 8.190 nan 0.000 0.424 226 A N 4.686 127.519 122.820 0.020 0.000 2.343 226 A HA 0.548 4.870 4.320 0.004 0.000 0.305 226 A C 0.989 178.614 177.584 0.069 0.000 1.308 226 A CA -0.246 51.818 52.037 0.043 0.000 0.949 226 A CB 0.004 19.040 19.000 0.059 0.000 1.148 226 A HN 0.935 nan 8.150 nan 0.000 0.545 227 L N 2.352 123.598 121.223 0.038 0.000 2.127 227 L HA -0.221 4.121 4.340 0.004 0.000 0.211 227 L C 2.513 179.576 176.870 0.322 0.000 1.089 227 L CA 1.784 56.635 54.840 0.020 0.000 0.757 227 L CB -0.287 41.620 42.059 -0.254 0.000 0.899 227 L HN 0.829 nan 8.230 nan 0.000 0.434 228 S N -1.665 114.220 115.700 0.309 0.000 2.547 228 S HA -0.125 4.348 4.470 0.004 0.000 0.235 228 S C 1.238 175.866 174.600 0.046 0.000 0.980 228 S CA 0.738 59.100 58.200 0.269 0.000 0.941 228 S CB -0.313 62.988 63.200 0.167 0.000 0.763 228 S HN 0.365 nan 8.310 nan 0.000 0.532 229 D N 1.507 121.962 120.400 0.091 0.000 2.312 229 D HA -0.011 4.631 4.640 0.004 0.000 0.211 229 D C 1.525 177.809 176.300 -0.027 0.000 0.964 229 D CA 0.527 54.538 54.000 0.019 0.000 0.877 229 D CB -0.441 40.409 40.800 0.084 0.000 0.924 229 D HN 0.755 nan 8.370 nan 0.000 0.515 230 Y N 1.231 121.592 120.300 0.101 0.000 2.228 230 Y HA -0.205 4.347 4.550 0.003 0.000 0.285 230 Y C 0.954 176.838 175.900 -0.027 0.000 1.178 230 Y CA 1.448 59.578 58.100 0.051 0.000 1.202 230 Y CB -0.779 37.790 38.460 0.183 0.000 0.974 230 Y HN -0.063 nan 8.280 nan 0.000 0.527 231 D N 0.145 120.208 120.400 -0.562 0.000 2.463 231 D HA 0.191 4.834 4.640 0.004 0.000 0.224 231 D C -0.257 175.908 176.300 -0.225 0.000 1.174 231 D CA -0.077 53.721 54.000 -0.336 0.000 0.829 231 D CB -0.622 39.926 40.800 -0.419 0.000 0.993 231 D HN 0.449 nan 8.370 nan 0.000 0.497 232 L N 0.181 121.294 121.223 -0.183 0.000 2.323 232 L HA 0.591 4.933 4.340 0.004 0.000 0.265 232 L C 0.263 177.083 176.870 -0.083 0.000 1.012 232 L CA -1.650 53.117 54.840 -0.122 0.000 0.820 232 L CB 2.210 44.205 42.059 -0.107 0.000 1.334 232 L HN -0.121 nan 8.230 nan 0.000 0.427 233 V N -0.482 119.399 119.914 -0.054 0.000 2.834 233 V HA 0.511 4.633 4.120 0.004 0.000 0.313 233 V C 0.064 176.154 176.094 -0.008 0.000 1.060 233 V CA -0.950 61.334 62.300 -0.028 0.000 0.989 233 V CB 1.588 33.404 31.823 -0.013 0.000 1.041 233 V HN 0.552 nan 8.190 nan 0.000 0.459 234 L N 2.239 123.467 121.223 0.009 0.000 2.464 234 L HA 0.391 4.733 4.340 0.004 0.000 0.264 234 L C 1.860 178.746 176.870 0.027 0.000 1.199 234 L CA 0.297 55.151 54.840 0.024 0.000 0.818 234 L CB 1.016 43.094 42.059 0.033 0.000 1.102 234 L HN 0.949 nan 8.230 nan 0.000 0.473 235 A N 1.428 124.269 122.820 0.035 0.000 2.067 235 A HA -0.111 4.212 4.320 0.004 0.000 0.219 235 A C 1.722 179.328 177.584 0.038 0.000 1.158 235 A CA 1.248 53.309 52.037 0.040 0.000 0.661 235 A CB -0.330 18.697 19.000 0.046 0.000 0.801 235 A HN 0.886 nan 8.150 nan 0.000 0.452 236 E N -0.853 119.367 120.200 0.034 0.000 2.452 236 E HA 0.187 4.539 4.350 0.004 0.000 0.197 236 E C -0.281 176.334 176.600 0.025 0.000 1.022 236 E CA 0.433 56.850 56.400 0.028 0.000 0.890 236 E CB 0.438 30.153 29.700 0.025 0.000 0.918 236 E HN 0.485 nan 8.360 nan 0.000 0.496 237 D N -0.865 119.550 120.400 0.026 0.000 2.685 237 D HA 0.122 4.765 4.640 0.004 0.000 0.236 237 D C -1.057 175.255 176.300 0.021 0.000 1.233 237 D CA -0.428 53.586 54.000 0.023 0.000 0.760 237 D CB 1.067 41.881 40.800 0.023 0.000 1.410 237 D HN -0.130 nan 8.370 nan 0.000 0.439 238 E N 0.599 120.810 120.200 0.019 0.000 2.789 238 E HA 0.154 4.506 4.350 0.004 0.000 0.208 238 E C 0.234 176.842 176.600 0.012 0.000 0.988 238 E CA -0.022 56.386 56.400 0.014 0.000 1.092 238 E CB 0.949 30.659 29.700 0.017 0.000 1.066 238 E HN 0.443 nan 8.360 nan 0.000 0.465 239 E N 0.582 120.792 120.200 0.016 0.000 2.641 239 E HA 0.103 4.455 4.350 0.004 0.000 0.224 239 E C -0.137 176.481 176.600 0.029 0.000 0.951 239 E CA -0.139 56.273 56.400 0.020 0.000 1.102 239 E CB 0.596 30.309 29.700 0.023 0.000 1.091 239 E HN 0.029 nan 8.360 nan 0.000 0.507 240 M N 2.184 121.800 119.600 0.026 0.000 2.253 240 M HA 0.329 4.811 4.480 0.004 0.000 0.314 240 M C -1.299 175.003 176.300 0.003 0.000 1.019 240 M CA -1.058 54.267 55.300 0.042 0.000 0.932 240 M CB 1.498 34.128 32.600 0.051 0.000 1.606 240 M HN -0.025 nan 8.290 nan 0.000 0.430 241 N N 4.035 122.707 118.700 -0.048 0.000 2.497 241 N HA 0.122 4.864 4.740 0.004 0.000 0.268 241 N C 0.345 175.796 175.510 -0.099 0.000 1.171 241 N CA 0.155 53.088 53.050 -0.194 0.000 0.948 241 N CB 0.978 39.081 38.487 -0.640 0.000 1.069 241 N HN 0.827 nan 8.380 nan 0.000 0.460 242 R N 2.827 123.295 120.500 -0.054 0.000 2.105 242 R HA -0.185 4.157 4.340 0.004 0.000 0.239 242 R C 1.928 178.284 176.300 0.093 0.000 1.135 242 R CA 1.472 57.590 56.100 0.030 0.000 0.967 242 R CB -0.175 30.144 30.300 0.032 0.000 0.861 242 R HN 0.669 nan 8.270 nan 0.000 0.442 243 M N -0.263 119.372 119.600 0.059 0.000 2.254 243 M HA -0.130 4.352 4.480 0.004 0.000 0.265 243 M C 1.605 178.045 176.300 0.234 0.000 1.066 243 M CA 1.659 57.079 55.300 0.201 0.000 1.123 243 M CB 0.016 32.743 32.600 0.212 0.000 1.388 243 M HN 0.248 nan 8.290 nan 0.000 0.425 244 H N -1.365 117.726 119.070 0.035 0.000 2.423 244 H HA -0.147 4.411 4.556 0.004 0.000 0.297 244 H C 1.860 177.219 175.328 0.051 0.000 1.075 244 H CA 1.116 57.161 56.048 -0.005 0.000 1.342 244 H CB 0.182 29.925 29.762 -0.031 0.000 1.395 244 H HN 0.367 nan 8.280 nan 0.000 0.530 245 E N 0.764 121.090 120.200 0.210 0.000 2.072 245 E HA -0.134 4.218 4.350 0.004 0.000 0.191 245 E C 2.474 179.230 176.600 0.260 0.000 0.985 245 E CA 1.087 57.599 56.400 0.185 0.000 0.801 245 E CB -0.194 29.593 29.700 0.145 0.000 0.750 245 E HN 0.149 nan 8.360 nan 0.000 0.452 246 S N -0.790 115.109 115.700 0.332 0.000 2.370 246 S HA -0.171 4.301 4.470 0.004 0.000 0.226 246 S C 2.004 176.942 174.600 0.563 0.000 1.033 246 S CA 1.586 60.104 58.200 0.531 0.000 1.011 246 S CB -0.256 63.300 63.200 0.593 0.000 0.852 246 S HN 0.338 nan 8.310 nan 0.000 0.457 247 M N 0.633 120.380 119.600 0.246 0.000 2.117 247 M HA -0.125 4.357 4.480 0.004 0.000 0.262 247 M C 2.219 178.577 176.300 0.097 0.000 1.065 247 M CA 1.575 56.826 55.300 -0.081 0.000 1.114 247 M CB -0.318 32.099 32.600 -0.305 0.000 1.361 247 M HN 0.293 nan 8.290 nan 0.000 0.408 248 K N 0.315 120.794 120.400 0.132 0.000 2.057 248 K HA -0.121 4.201 4.320 0.004 0.000 0.207 248 K C 1.853 178.559 176.600 0.177 0.000 1.049 248 K CA 1.196 57.555 56.287 0.120 0.000 0.931 248 K CB -0.357 32.206 32.500 0.105 0.000 0.714 248 K HN 0.345 nan 8.250 nan 0.000 0.440 249 L N -0.123 121.276 121.223 0.294 0.000 2.046 249 L HA -0.169 4.173 4.340 0.004 0.000 0.208 249 L C 2.445 179.500 176.870 0.308 0.000 1.077 249 L CA 1.079 56.170 54.840 0.418 0.000 0.747 249 L CB -0.450 42.021 42.059 0.687 0.000 0.896 249 L HN 0.073 nan 8.230 nan 0.000 0.432 250 F N 1.226 121.155 119.950 -0.035 0.000 2.186 250 F HA -0.239 4.290 4.527 0.003 0.000 0.299 250 F C 2.307 178.001 175.800 -0.175 0.000 1.090 250 F CA 1.752 59.458 58.000 -0.490 0.000 1.307 250 F CB -0.218 38.535 39.000 -0.412 0.000 1.019 250 F HN 0.133 nan 8.300 nan 0.000 0.489 251 D N -0.672 119.730 120.400 0.004 0.000 2.117 251 D HA -0.195 4.448 4.640 0.004 0.000 0.197 251 D C 2.363 178.617 176.300 -0.077 0.000 0.987 251 D CA 1.534 55.505 54.000 -0.047 0.000 0.829 251 D CB -0.365 40.446 40.800 0.019 0.000 0.961 251 D HN 0.317 nan 8.370 nan 0.000 0.460 252 S N -0.816 114.887 115.700 0.004 0.000 2.343 252 S HA -0.097 4.375 4.470 0.004 0.000 0.219 252 S C 2.093 176.733 174.600 0.068 0.000 1.033 252 S CA 1.021 59.261 58.200 0.067 0.000 1.014 252 S CB -0.261 63.031 63.200 0.154 0.000 0.915 252 S HN 0.215 nan 8.310 nan 0.000 0.435 253 I N 1.530 122.128 120.570 0.046 0.000 2.090 253 I HA -0.162 4.010 4.170 0.004 0.000 0.236 253 I C 2.880 178.932 176.117 -0.109 0.000 1.064 253 I CA 1.129 62.457 61.300 0.047 0.000 1.324 253 I CB -2.017 35.960 38.000 -0.037 0.000 1.044 253 I HN 0.490 nan 8.210 nan 0.000 0.399 254 C N 2.167 121.178 119.300 -0.482 0.000 2.385 254 C HA -0.212 4.251 4.460 0.004 0.000 0.275 254 C C 2.483 177.349 174.990 -0.208 0.000 1.207 254 C CA 1.473 60.176 59.018 -0.524 0.000 1.760 254 C CB -1.315 25.826 27.740 -0.999 0.000 2.051 254 C HN 0.523 nan 8.230 nan 0.000 0.467 255 N N 0.865 119.479 118.700 -0.144 0.000 2.398 255 N HA 0.014 4.756 4.740 0.004 0.000 0.188 255 N C 0.124 175.639 175.510 0.008 0.000 1.122 255 N CA 0.196 53.214 53.050 -0.053 0.000 0.866 255 N CB -0.651 37.808 38.487 -0.047 0.000 0.970 255 N HN 0.595 nan 8.380 nan 0.000 0.462 256 N N 2.785 121.522 118.700 0.061 0.000 2.427 256 N HA -0.047 4.696 4.740 0.004 0.000 0.269 256 N C 1.143 176.688 175.510 0.058 0.000 1.235 256 N CA -0.001 53.099 53.050 0.083 0.000 0.934 256 N CB 0.676 39.247 38.487 0.140 0.000 1.121 256 N HN 0.055 nan 8.380 nan 0.000 0.480 257 K N 3.668 124.089 120.400 0.035 0.000 2.218 257 K HA -0.206 4.116 4.320 0.004 0.000 0.205 257 K C 1.769 178.364 176.600 -0.008 0.000 1.046 257 K CA 0.863 57.160 56.287 0.016 0.000 0.933 257 K CB -0.567 31.946 32.500 0.022 0.000 0.728 257 K HN 0.683 nan 8.250 nan 0.000 0.454 258 W N 1.125 122.293 121.300 -0.220 0.000 2.364 258 W HA -0.148 4.515 4.660 0.004 0.000 0.281 258 W C -0.024 176.281 176.519 -0.356 0.000 1.219 258 W CA 0.694 57.830 57.345 -0.348 0.000 1.220 258 W CB -0.023 29.112 29.460 -0.540 0.000 1.127 258 W HN -0.051 nan 8.180 nan 0.000 0.556 259 F N 0.841 120.719 119.950 -0.121 0.000 2.645 259 F HA 0.124 4.654 4.527 0.004 0.000 0.300 259 F C 2.104 177.799 175.800 -0.176 0.000 1.115 259 F CA 0.495 58.367 58.000 -0.212 0.000 1.355 259 F CB -0.884 38.019 39.000 -0.161 0.000 1.026 259 F HN -0.337 nan 8.300 nan 0.000 0.536 260 T N -0.544 113.996 114.554 -0.022 0.000 2.665 260 T HA -0.193 4.160 4.350 0.004 0.000 0.268 260 T C 1.221 175.896 174.700 -0.042 0.000 1.035 260 T CA 1.766 63.845 62.100 -0.034 0.000 1.151 260 T CB -0.137 68.696 68.868 -0.058 0.000 0.862 260 T HN 0.208 nan 8.240 nan 0.000 0.438 261 D N 1.393 121.743 120.400 -0.084 0.000 2.395 261 D HA 0.124 4.767 4.640 0.004 0.000 0.226 261 D C -0.203 176.059 176.300 -0.064 0.000 1.146 261 D CA 0.220 54.175 54.000 -0.074 0.000 0.830 261 D CB 0.288 41.028 40.800 -0.102 0.000 0.958 261 D HN 0.303 nan 8.370 nan 0.000 0.501 262 T N 0.351 114.881 114.554 -0.040 0.000 2.797 262 T HA 0.243 4.595 4.350 0.004 0.000 0.279 262 T C 0.352 175.030 174.700 -0.036 0.000 0.991 262 T CA -0.535 61.536 62.100 -0.049 0.000 0.979 262 T CB 1.945 70.787 68.868 -0.044 0.000 0.943 262 T HN -0.195 nan 8.240 nan 0.000 0.444 263 S N 3.469 119.148 115.700 -0.035 0.000 2.516 263 S HA 0.220 4.692 4.470 0.004 0.000 0.282 263 S C 0.223 174.835 174.600 0.020 0.000 1.286 263 S CA -0.623 57.591 58.200 0.022 0.000 1.066 263 S CB -0.013 63.140 63.200 -0.079 0.000 0.884 263 S HN 0.439 nan 8.310 nan 0.000 0.491 264 I N 4.452 125.094 120.570 0.120 0.000 2.307 264 I HA 0.332 4.504 4.170 0.004 0.000 0.289 264 I C -0.336 175.928 176.117 0.244 0.000 1.021 264 I CA -0.608 60.748 61.300 0.094 0.000 1.224 264 I CB 0.464 38.494 38.000 0.049 0.000 1.376 264 I HN 0.433 nan 8.210 nan 0.000 0.470 265 I N 7.341 128.011 120.570 0.167 0.000 2.377 265 I HA 0.326 4.498 4.170 0.004 0.000 0.293 265 I C -0.255 175.981 176.117 0.199 0.000 0.987 265 I CA -0.560 60.871 61.300 0.218 0.000 1.185 265 I CB 1.639 39.684 38.000 0.075 0.000 1.341 265 I HN 0.308 nan 8.210 nan 0.000 0.455 266 L N 7.067 128.446 121.223 0.261 0.000 2.305 266 L HA 0.586 4.928 4.340 0.004 0.000 0.284 266 L C -1.501 175.546 176.870 0.296 0.000 1.013 266 L CA 0.002 54.950 54.840 0.179 0.000 0.819 266 L CB 0.640 42.671 42.059 -0.047 0.000 1.227 266 L HN 0.216 nan 8.230 nan 0.000 0.417 267 F N 6.279 126.203 119.950 -0.044 0.000 2.308 267 F HA 0.391 4.920 4.527 0.003 0.000 0.370 267 F C -0.089 175.574 175.800 -0.228 0.000 1.100 267 F CA -1.008 56.936 58.000 -0.095 0.000 1.108 267 F CB 0.938 39.915 39.000 -0.038 0.000 1.293 267 F HN 0.302 nan 8.300 nan 0.000 0.478 268 L N 4.366 125.421 121.223 -0.280 0.000 2.401 268 L HA 0.166 4.509 4.340 0.004 0.000 0.283 268 L C 0.441 177.175 176.870 -0.226 0.000 1.151 268 L CA -0.219 54.364 54.840 -0.429 0.000 0.942 268 L CB -0.216 41.328 42.059 -0.858 0.000 1.283 268 L HN 0.466 nan 8.230 nan 0.000 0.442 269 N N 2.637 121.282 118.700 -0.092 0.000 2.434 269 N HA 0.184 4.926 4.740 0.004 0.000 0.266 269 N C -0.077 175.454 175.510 0.035 0.000 1.223 269 N CA -0.305 52.738 53.050 -0.012 0.000 0.972 269 N CB 0.596 39.101 38.487 0.030 0.000 1.207 269 N HN 0.319 nan 8.380 nan 0.000 0.525 270 K N -0.737 119.697 120.400 0.057 0.000 3.125 270 K HA -0.240 4.083 4.320 0.004 0.000 0.268 270 K C 0.486 177.195 176.600 0.182 0.000 1.078 270 K CA 0.881 57.224 56.287 0.094 0.000 0.775 270 K CB -1.158 31.397 32.500 0.092 0.000 1.253 270 K HN 0.716 nan 8.250 nan 0.000 0.486 271 K N 0.294 120.812 120.400 0.197 0.000 2.209 271 K HA -0.184 4.138 4.320 0.004 0.000 0.204 271 K C 1.336 178.083 176.600 0.244 0.000 1.048 271 K CA 1.872 58.367 56.287 0.346 0.000 0.940 271 K CB -0.010 32.717 32.500 0.378 0.000 0.729 271 K HN 0.377 nan 8.250 nan 0.000 0.451 272 D N 1.913 122.381 120.400 0.113 0.000 2.178 272 D HA -0.185 4.457 4.640 0.004 0.000 0.202 272 D C 2.005 178.354 176.300 0.081 0.000 0.974 272 D CA 0.955 54.981 54.000 0.043 0.000 0.841 272 D CB -0.312 40.498 40.800 0.017 0.000 0.953 272 D HN 0.369 nan 8.370 nan 0.000 0.478 273 L N -1.082 120.220 121.223 0.133 0.000 2.209 273 L HA 0.061 4.403 4.340 0.004 0.000 0.207 273 L C 2.471 179.461 176.870 0.200 0.000 1.094 273 L CA 0.252 55.170 54.840 0.131 0.000 0.790 273 L CB -0.446 41.682 42.059 0.114 0.000 0.932 273 L HN -0.096 nan 8.230 nan 0.000 0.447 274 F N 1.467 121.513 119.950 0.158 0.000 2.113 274 F HA -0.198 4.332 4.527 0.004 0.000 0.297 274 F C 2.626 178.574 175.800 0.248 0.000 1.103 274 F CA 1.600 59.755 58.000 0.258 0.000 1.248 274 F CB -0.164 39.027 39.000 0.319 0.000 0.999 274 F HN 0.027 nan 8.300 nan 0.000 0.475 275 E N 0.905 121.202 120.200 0.162 0.000 2.085 275 E HA -0.301 4.051 4.350 0.004 0.000 0.194 275 E C 2.165 178.731 176.600 -0.058 0.000 0.994 275 E CA 1.737 58.137 56.400 0.000 0.000 0.801 275 E CB -0.485 29.124 29.700 -0.152 0.000 0.743 275 E HN 0.741 nan 8.360 nan 0.000 0.453 276 E N 0.444 120.633 120.200 -0.018 0.000 2.107 276 E HA -0.166 4.187 4.350 0.004 0.000 0.191 276 E C 1.928 178.514 176.600 -0.024 0.000 0.982 276 E CA 0.821 57.214 56.400 -0.013 0.000 0.809 276 E CB -0.003 29.707 29.700 0.017 0.000 0.756 276 E HN 0.128 nan 8.360 nan 0.000 0.459 277 K N 0.214 120.602 120.400 -0.021 0.000 2.062 277 K HA -0.073 4.249 4.320 0.004 0.000 0.205 277 K C 2.256 178.857 176.600 0.001 0.000 1.051 277 K CA 0.829 57.116 56.287 0.001 0.000 0.941 277 K CB -0.192 32.343 32.500 0.058 0.000 0.719 277 K HN 0.123 nan 8.250 nan 0.000 0.440 278 I N 2.470 122.946 120.570 -0.157 0.000 2.423 278 I HA -0.280 3.892 4.170 0.004 0.000 0.254 278 I C 1.592 177.652 176.117 -0.094 0.000 1.151 278 I CA 1.591 62.753 61.300 -0.230 0.000 1.421 278 I CB -0.007 37.639 38.000 -0.589 0.000 1.079 278 I HN 0.064 nan 8.210 nan 0.000 0.431 279 K N 0.593 120.954 120.400 -0.066 0.000 2.148 279 K HA -0.140 4.182 4.320 0.004 0.000 0.204 279 K C 1.445 178.040 176.600 -0.009 0.000 1.050 279 K CA 1.541 57.811 56.287 -0.029 0.000 0.942 279 K CB -0.164 32.322 32.500 -0.023 0.000 0.724 279 K HN 0.475 nan 8.250 nan 0.000 0.446 280 K N -0.369 120.030 120.400 -0.002 0.000 2.447 280 K HA 0.200 4.522 4.320 0.004 0.000 0.205 280 K C -0.003 176.610 176.600 0.022 0.000 1.059 280 K CA -0.191 56.099 56.287 0.005 0.000 1.065 280 K CB 1.152 33.647 32.500 -0.008 0.000 0.885 280 K HN -0.179 nan 8.250 nan 0.000 0.545 281 S N 2.846 118.581 115.700 0.059 0.000 2.736 281 S HA 0.347 4.819 4.470 0.004 0.000 0.285 281 S C -2.798 171.916 174.600 0.190 0.000 1.163 281 S CA -1.380 56.888 58.200 0.113 0.000 1.025 281 S CB 1.308 64.569 63.200 0.102 0.000 1.030 281 S HN 0.095 nan 8.310 nan 0.000 0.486 282 P HA 0.070 nan 4.420 nan 0.000 0.267 282 P C 0.642 178.041 177.300 0.166 0.000 1.205 282 P CA -0.410 62.767 63.100 0.129 0.000 0.765 282 P CB 0.696 32.461 31.700 0.107 0.000 0.828 283 L N 4.223 125.435 121.223 -0.018 0.000 2.551 283 L HA -0.053 4.289 4.340 0.004 0.000 0.228 283 L C 1.981 178.897 176.870 0.077 0.000 1.153 283 L CA 1.896 56.627 54.840 -0.181 0.000 0.851 283 L CB -1.386 40.347 42.059 -0.543 0.000 0.959 283 L HN 0.414 nan 8.230 nan 0.000 0.451 284 T N -3.742 110.897 114.554 0.142 0.000 3.035 284 T HA -0.088 4.264 4.350 0.004 0.000 0.268 284 T C 1.925 176.714 174.700 0.149 0.000 1.109 284 T CA 1.237 63.441 62.100 0.174 0.000 1.119 284 T CB -0.600 68.357 68.868 0.149 0.000 0.900 284 T HN 0.366 nan 8.240 nan 0.000 0.503 285 I N 0.625 121.281 120.570 0.144 0.000 2.179 285 I HA -0.161 4.011 4.170 0.004 0.000 0.242 285 I C 2.931 179.086 176.117 0.063 0.000 1.088 285 I CA 1.126 62.490 61.300 0.105 0.000 1.357 285 I CB -0.424 37.647 38.000 0.119 0.000 1.051 285 I HN 0.437 nan 8.210 nan 0.000 0.409 286 C N -0.195 119.140 119.300 0.058 0.000 2.522 286 C HA -0.044 4.418 4.460 0.004 0.000 0.280 286 C C 0.841 175.726 174.990 -0.176 0.000 1.303 286 C CA 0.040 58.953 59.018 -0.175 0.000 1.709 286 C CB -0.557 27.031 27.740 -0.253 0.000 2.071 286 C HN 0.355 nan 8.230 nan 0.000 0.492 287 Y N 1.800 122.245 120.300 0.241 0.000 2.575 287 Y HA 0.348 4.900 4.550 0.004 0.000 0.326 287 Y C -1.417 174.595 175.900 0.187 0.000 0.979 287 Y CA -2.439 55.814 58.100 0.255 0.000 1.286 287 Y CB 0.441 39.112 38.460 0.352 0.000 1.093 287 Y HN 0.275 nan 8.280 nan 0.000 0.501 288 P HA -0.192 nan 4.420 nan 0.000 0.219 288 P C 0.131 177.532 177.300 0.167 0.000 1.146 288 P CA 1.480 64.686 63.100 0.176 0.000 0.808 288 P CB 0.391 32.171 31.700 0.132 0.000 0.779 289 E N -1.687 118.640 120.200 0.211 0.000 2.502 289 E HA -0.075 4.277 4.350 0.004 0.000 0.194 289 E C 0.493 177.167 176.600 0.123 0.000 1.062 289 E CA -0.262 56.238 56.400 0.167 0.000 0.867 289 E CB -0.999 28.820 29.700 0.198 0.000 0.888 289 E HN 0.299 nan 8.360 nan 0.000 0.510 290 Y N 1.268 121.523 120.300 -0.075 0.000 2.496 290 Y HA 0.262 4.814 4.550 0.004 0.000 0.334 290 Y C 1.017 176.779 175.900 -0.230 0.000 1.080 290 Y CA -0.552 57.317 58.100 -0.384 0.000 1.355 290 Y CB 0.719 38.885 38.460 -0.492 0.000 1.193 290 Y HN 0.015 nan 8.280 nan 0.000 0.523 291 A N 4.802 127.177 122.820 -0.742 0.000 2.229 291 A HA 0.325 4.647 4.320 0.004 0.000 0.211 291 A C 1.375 178.476 177.584 -0.806 0.000 1.193 291 A CA 0.416 52.105 52.037 -0.580 0.000 0.879 291 A CB -0.722 18.100 19.000 -0.298 0.000 0.911 291 A HN 0.918 nan 8.150 nan 0.000 0.492 292 G N 0.382 108.304 108.800 -1.463 0.000 2.647 292 G HA2 0.353 4.315 3.960 0.004 0.000 0.271 292 G HA3 0.353 4.315 3.960 0.004 0.000 0.271 292 G C 0.546 175.107 174.900 -0.565 0.000 1.300 292 G CA 0.499 45.051 45.100 -0.913 0.000 0.997 292 G HN 0.806 nan 8.290 nan 0.000 0.533 293 S N -0.996 114.628 115.700 -0.127 0.000 2.730 293 S HA 0.263 4.736 4.470 0.004 0.000 0.284 293 S C 0.567 175.259 174.600 0.153 0.000 1.153 293 S CA -0.459 57.744 58.200 0.005 0.000 0.995 293 S CB 1.297 64.493 63.200 -0.007 0.000 1.058 293 S HN 0.741 nan 8.310 nan 0.000 0.552 294 N N 1.076 119.830 118.700 0.091 0.000 3.243 294 N HA 0.102 4.844 4.740 0.004 0.000 0.310 294 N C -0.195 175.327 175.510 0.019 0.000 1.313 294 N CA -0.304 52.778 53.050 0.054 0.000 1.204 294 N CB -0.842 37.660 38.487 0.024 0.000 1.483 294 N HN 0.746 nan 8.380 nan 0.000 0.553 295 T N -3.877 110.704 114.554 0.045 0.000 2.885 295 T HA 0.205 4.557 4.350 0.004 0.000 0.285 295 T C 0.814 175.551 174.700 0.062 0.000 1.019 295 T CA -0.886 61.243 62.100 0.048 0.000 1.010 295 T CB 1.480 70.380 68.868 0.053 0.000 1.022 295 T HN 0.164 nan 8.240 nan 0.000 0.466 296 Y N 2.251 122.539 120.300 -0.021 0.000 2.053 296 Y HA -0.181 4.371 4.550 0.003 0.000 0.277 296 Y C 2.173 178.133 175.900 0.101 0.000 1.159 296 Y CA 2.290 60.415 58.100 0.042 0.000 1.125 296 Y CB -0.524 37.956 38.460 0.032 0.000 0.969 296 Y HN 0.824 nan 8.280 nan 0.000 0.492 297 E N 0.451 120.596 120.200 -0.093 0.000 2.070 297 E HA -0.220 4.132 4.350 0.004 0.000 0.197 297 E C 2.181 178.690 176.600 -0.151 0.000 1.004 297 E CA 2.045 58.319 56.400 -0.209 0.000 0.805 297 E CB -0.286 29.387 29.700 -0.046 0.000 0.744 297 E HN 0.655 nan 8.360 nan 0.000 0.451 298 E N -0.138 120.050 120.200 -0.020 0.000 2.047 298 E HA -0.131 4.221 4.350 0.004 0.000 0.191 298 E C 2.085 178.766 176.600 0.135 0.000 0.987 298 E CA 0.905 57.347 56.400 0.071 0.000 0.799 298 E CB -0.167 29.605 29.700 0.120 0.000 0.752 298 E HN 0.277 nan 8.360 nan 0.000 0.449 299 A N 1.414 124.299 122.820 0.109 0.000 1.902 299 A HA -0.133 4.189 4.320 0.004 0.000 0.217 299 A C 2.359 179.995 177.584 0.087 0.000 1.181 299 A CA 1.708 53.770 52.037 0.040 0.000 0.623 299 A CB -0.645 18.388 19.000 0.054 0.000 0.818 299 A HN 0.303 nan 8.150 nan 0.000 0.443 300 A N 0.004 122.822 122.820 -0.003 0.000 1.865 300 A HA 0.115 4.437 4.320 0.004 0.000 0.217 300 A C 2.541 180.091 177.584 -0.057 0.000 1.191 300 A CA 2.307 54.221 52.037 -0.204 0.000 0.623 300 A CB -1.157 17.415 19.000 -0.714 0.000 0.826 300 A HN 1.122 nan 8.150 nan 0.000 0.444 301 A N -1.794 120.966 122.820 -0.099 0.000 1.940 301 A HA -0.140 4.183 4.320 0.004 0.000 0.219 301 A C 2.145 179.756 177.584 0.044 0.000 1.176 301 A CA 1.756 53.788 52.037 -0.009 0.000 0.631 301 A CB -0.818 18.166 19.000 -0.026 0.000 0.814 301 A HN 0.713 nan 8.150 nan 0.000 0.446 302 Y N 0.360 120.633 120.300 -0.044 0.000 2.145 302 Y HA -0.187 4.365 4.550 0.004 0.000 0.286 302 Y C 2.029 177.824 175.900 -0.175 0.000 1.145 302 Y CA 1.886 59.941 58.100 -0.075 0.000 1.148 302 Y CB -0.232 38.191 38.460 -0.062 0.000 0.981 302 Y HN 0.279 nan 8.280 nan 0.000 0.507 303 I N 0.051 120.557 120.570 -0.107 0.000 2.252 303 I HA -0.331 3.841 4.170 0.004 0.000 0.245 303 I C 2.592 178.703 176.117 -0.010 0.000 1.102 303 I CA 1.720 62.960 61.300 -0.100 0.000 1.385 303 I CB -0.537 37.458 38.000 -0.008 0.000 1.064 303 I HN 0.319 nan 8.210 nan 0.000 0.414 304 Q N 0.542 120.337 119.800 -0.009 0.000 2.061 304 Q HA -0.264 4.078 4.340 0.004 0.000 0.204 304 Q C 2.466 178.442 176.000 -0.039 0.000 0.984 304 Q CA 2.428 58.222 55.803 -0.015 0.000 0.846 304 Q CB -0.200 28.613 28.738 0.125 0.000 0.902 304 Q HN 0.563 nan 8.270 nan 0.000 0.421 305 C N 0.923 120.156 119.300 -0.110 0.000 2.440 305 C HA -0.072 4.390 4.460 0.004 0.000 0.278 305 C C 2.679 177.546 174.990 -0.206 0.000 1.295 305 C CA 0.452 59.374 59.018 -0.160 0.000 1.738 305 C CB -0.747 26.863 27.740 -0.216 0.000 1.987 305 C HN 0.605 nan 8.230 nan 0.000 0.492 306 Q N 0.009 119.618 119.800 -0.318 0.000 2.061 306 Q HA -0.135 4.207 4.340 0.004 0.000 0.204 306 Q C 1.953 177.855 176.000 -0.162 0.000 0.984 306 Q CA 1.777 57.391 55.803 -0.315 0.000 0.846 306 Q CB -0.557 27.904 28.738 -0.461 0.000 0.902 306 Q HN 0.712 nan 8.270 nan 0.000 0.421 307 F N 1.124 120.971 119.950 -0.172 0.000 2.163 307 F HA -0.077 4.453 4.527 0.004 0.000 0.297 307 F C 2.312 178.059 175.800 -0.089 0.000 1.094 307 F CA 0.956 58.844 58.000 -0.186 0.000 1.290 307 F CB -0.127 38.609 39.000 -0.440 0.000 1.017 307 F HN 0.130 nan 8.300 nan 0.000 0.483 308 E N -0.098 120.153 120.200 0.085 0.000 2.204 308 E HA -0.193 4.159 4.350 0.004 0.000 0.194 308 E C 1.404 178.044 176.600 0.066 0.000 0.989 308 E CA 1.098 57.549 56.400 0.085 0.000 0.824 308 E CB -0.182 29.527 29.700 0.015 0.000 0.756 308 E HN 0.328 nan 8.360 nan 0.000 0.477 309 D N 0.488 120.895 120.400 0.011 0.000 2.310 309 D HA -0.093 4.549 4.640 0.004 0.000 0.212 309 D C 1.684 177.990 176.300 0.011 0.000 0.965 309 D CA 0.602 54.595 54.000 -0.012 0.000 0.879 309 D CB 0.051 40.815 40.800 -0.060 0.000 0.921 309 D HN 0.207 nan 8.370 nan 0.000 0.510 310 L N 0.187 121.443 121.223 0.055 0.000 2.376 310 L HA -0.043 4.299 4.340 0.004 0.000 0.219 310 L C 1.011 177.909 176.870 0.046 0.000 1.133 310 L CA -0.029 54.847 54.840 0.059 0.000 0.816 310 L CB -0.374 41.760 42.059 0.125 0.000 0.933 310 L HN -0.094 nan 8.230 nan 0.000 0.449 311 N N 1.549 120.289 118.700 0.067 0.000 2.438 311 N HA -0.059 4.683 4.740 0.004 0.000 0.267 311 N C 0.525 176.033 175.510 -0.002 0.000 1.222 311 N CA 0.602 53.664 53.050 0.020 0.000 0.930 311 N CB 0.738 39.248 38.487 0.038 0.000 1.083 311 N HN 0.118 nan 8.380 nan 0.000 0.476 312 K N 2.763 123.153 120.400 -0.016 0.000 2.444 312 K HA 0.140 4.462 4.320 0.004 0.000 0.193 312 K C 0.089 176.681 176.600 -0.014 0.000 1.024 312 K CA 0.433 56.712 56.287 -0.013 0.000 1.077 312 K CB 0.490 32.981 32.500 -0.014 0.000 0.833 312 K HN 0.407 nan 8.250 nan 0.000 0.517 313 R N 0.308 120.798 120.500 -0.016 0.000 2.718 313 R HA 0.174 4.516 4.340 0.004 0.000 0.307 313 R C 0.204 176.493 176.300 -0.019 0.000 1.244 313 R CA -0.165 55.925 56.100 -0.016 0.000 1.348 313 R CB 0.492 30.781 30.300 -0.017 0.000 1.304 313 R HN -0.016 nan 8.270 nan 0.000 0.663 314 K N 0.517 120.906 120.400 -0.018 0.000 2.127 314 K HA -0.191 4.131 4.320 0.004 0.000 0.208 314 K C 0.768 177.351 176.600 -0.028 0.000 1.047 314 K CA 1.557 57.830 56.287 -0.023 0.000 0.927 314 K CB 0.143 32.631 32.500 -0.020 0.000 0.716 314 K HN 0.221 nan 8.250 nan 0.000 0.450 315 D N -0.538 119.849 120.400 -0.022 0.000 2.234 315 D HA -0.068 4.574 4.640 0.004 0.000 0.205 315 D C 1.826 178.114 176.300 -0.020 0.000 0.962 315 D CA 1.452 55.439 54.000 -0.021 0.000 0.855 315 D CB 0.105 40.896 40.800 -0.016 0.000 0.951 315 D HN 0.387 nan 8.370 nan 0.000 0.500 316 T N -2.687 111.856 114.554 -0.019 0.000 3.015 316 T HA 0.140 4.493 4.350 0.004 0.000 0.250 316 T C 0.867 175.557 174.700 -0.016 0.000 1.057 316 T CA -0.141 61.950 62.100 -0.016 0.000 1.066 316 T CB 0.948 69.807 68.868 -0.014 0.000 0.959 316 T HN -0.142 nan 8.240 nan 0.000 0.488 317 K N 1.165 121.551 120.400 -0.023 0.000 2.397 317 K HA 0.439 4.761 4.320 0.004 0.000 0.253 317 K C -1.455 175.114 176.600 -0.051 0.000 0.932 317 K CA -0.535 55.738 56.287 -0.024 0.000 0.795 317 K CB 2.051 34.539 32.500 -0.020 0.000 1.159 317 K HN 0.172 nan 8.250 nan 0.000 0.424 318 E N 4.773 124.926 120.200 -0.079 0.000 2.166 318 E HA 0.299 4.651 4.350 0.004 0.000 0.275 318 E C -1.004 175.428 176.600 -0.280 0.000 0.941 318 E CA -0.688 55.574 56.400 -0.230 0.000 0.784 318 E CB 1.013 30.493 29.700 -0.367 0.000 1.115 318 E HN 0.515 nan 8.360 nan 0.000 0.399 319 I N 4.930 125.352 120.570 -0.246 0.000 2.321 319 I HA 0.159 4.331 4.170 0.004 0.000 0.291 319 I C -0.959 175.037 176.117 -0.202 0.000 0.998 319 I CA -0.753 60.503 61.300 -0.074 0.000 1.227 319 I CB 0.652 38.707 38.000 0.091 0.000 1.368 319 I HN 0.540 nan 8.210 nan 0.000 0.466 320 Y N 4.673 125.027 120.300 0.090 0.000 2.595 320 Y HA 0.240 4.793 4.550 0.004 0.000 0.347 320 Y C 0.791 176.765 175.900 0.123 0.000 1.025 320 Y CA -0.544 57.612 58.100 0.095 0.000 1.295 320 Y CB 0.218 38.770 38.460 0.152 0.000 1.147 320 Y HN 0.417 nan 8.280 nan 0.000 0.515 321 T N 3.951 118.547 114.554 0.068 0.000 2.889 321 T HA 0.328 4.680 4.350 0.004 0.000 0.291 321 T C -0.459 174.157 174.700 -0.140 0.000 0.995 321 T CA -0.489 61.604 62.100 -0.012 0.000 1.092 321 T CB 0.387 69.181 68.868 -0.123 0.000 0.954 321 T HN 0.518 nan 8.240 nan 0.000 0.506 322 H N 1.065 120.111 119.070 -0.040 0.000 2.865 322 H HA 0.288 4.846 4.556 0.004 0.000 0.362 322 H C -1.190 173.948 175.328 -0.317 0.000 1.114 322 H CA -0.618 55.392 56.048 -0.063 0.000 1.208 322 H CB 1.345 31.071 29.762 -0.060 0.000 1.727 322 H HN 0.460 nan 8.280 nan 0.000 0.534 323 F N 2.101 122.066 119.950 0.024 0.000 2.411 323 F HA 0.284 4.813 4.527 0.003 0.000 0.350 323 F C 1.020 176.783 175.800 -0.062 0.000 1.114 323 F CA -0.188 57.806 58.000 -0.009 0.000 1.135 323 F CB 1.431 40.465 39.000 0.057 0.000 1.120 323 F HN 0.376 nan 8.300 nan 0.000 0.495 324 T N -0.567 113.965 114.554 -0.036 0.000 2.901 324 T HA 0.507 4.860 4.350 0.004 0.000 0.293 324 T C -1.270 173.416 174.700 -0.023 0.000 1.084 324 T CA -0.975 61.059 62.100 -0.110 0.000 1.008 324 T CB 1.594 70.238 68.868 -0.374 0.000 1.170 324 T HN 0.696 nan 8.240 nan 0.000 0.509 325 C N 2.150 121.429 119.300 -0.035 0.000 2.437 325 C HA 0.780 5.242 4.460 0.004 0.000 0.307 325 C C 1.841 176.805 174.990 -0.043 0.000 1.093 325 C CA 0.025 59.034 59.018 -0.015 0.000 1.463 325 C CB -1.154 26.581 27.740 -0.008 0.000 1.926 325 C HN 1.149 nan 8.230 nan 0.000 0.420 326 A N 3.525 126.323 122.820 -0.037 0.000 1.986 326 A HA -0.168 4.154 4.320 0.004 0.000 0.220 326 A C 2.155 179.698 177.584 -0.068 0.000 1.171 326 A CA 2.743 54.757 52.037 -0.039 0.000 0.640 326 A CB -0.737 18.256 19.000 -0.012 0.000 0.811 326 A HN 1.204 nan 8.150 nan 0.000 0.451 327 T N -2.734 111.771 114.554 -0.083 0.000 3.085 327 T HA 0.012 4.364 4.350 0.004 0.000 0.263 327 T C 0.543 175.185 174.700 -0.098 0.000 1.127 327 T CA 0.635 62.664 62.100 -0.118 0.000 1.103 327 T CB -0.181 68.587 68.868 -0.166 0.000 0.921 327 T HN 0.364 nan 8.240 nan 0.000 0.510 328 D N 1.509 121.867 120.400 -0.069 0.000 2.380 328 D HA 0.210 4.852 4.640 0.004 0.000 0.230 328 D C 0.801 177.071 176.300 -0.049 0.000 1.154 328 D CA -0.082 53.889 54.000 -0.048 0.000 0.859 328 D CB 1.517 42.299 40.800 -0.029 0.000 1.045 328 D HN 0.042 nan 8.370 nan 0.000 0.495 329 T N 3.347 117.867 114.554 -0.058 0.000 2.684 329 T HA -0.196 4.156 4.350 0.004 0.000 0.267 329 T C 1.765 176.438 174.700 -0.044 0.000 1.036 329 T CA 1.214 63.267 62.100 -0.078 0.000 1.148 329 T CB 0.119 68.934 68.868 -0.089 0.000 0.863 329 T HN 0.430 nan 8.240 nan 0.000 0.436 330 K N 1.210 121.618 120.400 0.015 0.000 2.032 330 K HA -0.138 4.184 4.320 0.004 0.000 0.209 330 K C 2.376 179.092 176.600 0.194 0.000 1.048 330 K CA 1.420 57.780 56.287 0.122 0.000 0.927 330 K CB -0.225 32.357 32.500 0.136 0.000 0.712 330 K HN 0.313 nan 8.250 nan 0.000 0.441 331 N N 0.169 118.925 118.700 0.093 0.000 2.043 331 N HA -0.167 4.575 4.740 0.004 0.000 0.193 331 N C 1.690 177.237 175.510 0.063 0.000 1.037 331 N CA 1.802 54.902 53.050 0.082 0.000 0.851 331 N CB 0.019 38.515 38.487 0.015 0.000 1.027 331 N HN 0.044 nan 8.380 nan 0.000 0.422 332 V N 1.427 121.337 119.914 -0.008 0.000 2.407 332 V HA -0.207 3.915 4.120 0.004 0.000 0.248 332 V C 2.665 178.751 176.094 -0.013 0.000 1.055 332 V CA 1.748 64.025 62.300 -0.038 0.000 1.049 332 V CB -0.781 30.996 31.823 -0.077 0.000 0.662 332 V HN 0.439 nan 8.190 nan 0.000 0.455 333 Q N -0.435 119.327 119.800 -0.064 0.000 2.061 333 Q HA -0.224 4.118 4.340 0.004 0.000 0.204 333 Q C 2.146 178.062 176.000 -0.140 0.000 0.984 333 Q CA 2.200 57.900 55.803 -0.172 0.000 0.846 333 Q CB -0.189 28.384 28.738 -0.274 0.000 0.902 333 Q HN 0.590 nan 8.270 nan 0.000 0.421 334 F N -0.515 119.446 119.950 0.018 0.000 2.206 334 F HA -0.152 4.377 4.527 0.004 0.000 0.298 334 F C 2.246 178.074 175.800 0.048 0.000 1.090 334 F CA 0.791 58.822 58.000 0.051 0.000 1.323 334 F CB -0.225 38.800 39.000 0.040 0.000 1.028 334 F HN -0.051 nan 8.300 nan 0.000 0.492 335 V N -0.653 119.355 119.914 0.156 0.000 2.343 335 V HA -0.311 3.812 4.120 0.004 0.000 0.247 335 V C 2.113 178.192 176.094 -0.024 0.000 1.051 335 V CA 1.736 64.018 62.300 -0.031 0.000 1.036 335 V CB -0.760 30.941 31.823 -0.203 0.000 0.654 335 V HN 0.285 nan 8.190 nan 0.000 0.451 336 F N 1.347 121.283 119.950 -0.025 0.000 2.186 336 F HA -0.139 4.390 4.527 0.003 0.000 0.299 336 F C 2.139 178.032 175.800 0.155 0.000 1.090 336 F CA 1.882 59.911 58.000 0.049 0.000 1.307 336 F CB -0.310 38.681 39.000 -0.017 0.000 1.019 336 F HN 0.305 nan 8.300 nan 0.000 0.489 337 D N -0.113 120.404 120.400 0.195 0.000 2.123 337 D HA -0.208 4.434 4.640 0.004 0.000 0.196 337 D C 2.255 178.614 176.300 0.099 0.000 0.992 337 D CA 1.424 55.592 54.000 0.279 0.000 0.833 337 D CB -0.174 40.745 40.800 0.200 0.000 0.954 337 D HN 0.282 nan 8.370 nan 0.000 0.455 338 A N -0.148 122.714 122.820 0.071 0.000 1.877 338 A HA -0.120 4.202 4.320 0.004 0.000 0.216 338 A C 2.486 180.067 177.584 -0.006 0.000 1.186 338 A CA 1.586 53.670 52.037 0.079 0.000 0.620 338 A CB -0.945 18.159 19.000 0.173 0.000 0.822 338 A HN 0.226 nan 8.150 nan 0.000 0.443 339 V N -0.172 119.661 119.914 -0.134 0.000 2.407 339 V HA -0.234 3.888 4.120 0.004 0.000 0.248 339 V C 2.728 178.676 176.094 -0.243 0.000 1.055 339 V CA 2.460 64.646 62.300 -0.190 0.000 1.049 339 V CB -1.219 30.456 31.823 -0.246 0.000 0.662 339 V HN 0.619 nan 8.190 nan 0.000 0.455 340 T N -0.514 113.863 114.554 -0.294 0.000 2.746 340 T HA -0.182 4.171 4.350 0.004 0.000 0.267 340 T C 1.662 176.298 174.700 -0.106 0.000 1.039 340 T CA 1.599 63.606 62.100 -0.156 0.000 1.142 340 T CB -0.369 68.475 68.868 -0.040 0.000 0.866 340 T HN 0.488 nan 8.240 nan 0.000 0.444 341 D N 0.798 121.146 120.400 -0.086 0.000 2.144 341 D HA -0.060 4.582 4.640 0.004 0.000 0.199 341 D C 2.218 178.470 176.300 -0.080 0.000 0.984 341 D CA 0.661 54.622 54.000 -0.065 0.000 0.834 341 D CB -0.383 40.407 40.800 -0.017 0.000 0.955 341 D HN 0.222 nan 8.370 nan 0.000 0.465 342 V N 1.183 121.028 119.914 -0.115 0.000 2.358 342 V HA -0.192 3.931 4.120 0.004 0.000 0.246 342 V C 2.516 178.476 176.094 -0.223 0.000 1.047 342 V CA 1.009 63.185 62.300 -0.208 0.000 1.035 342 V CB -0.296 31.277 31.823 -0.417 0.000 0.658 342 V HN 0.170 nan 8.190 nan 0.000 0.452 343 I N -1.184 119.269 120.570 -0.194 0.000 2.361 343 I HA -0.073 4.099 4.170 0.004 0.000 0.251 343 I C 0.796 176.837 176.117 -0.127 0.000 1.133 343 I CA 1.051 62.258 61.300 -0.154 0.000 1.413 343 I CB -0.015 37.923 38.000 -0.104 0.000 1.073 343 I HN 0.249 nan 8.210 nan 0.000 0.424 344 I N 0.000 120.502 120.570 -0.113 0.000 2.984 344 I HA 0.000 4.172 4.170 0.004 0.000 0.288 344 I CA 0.000 61.241 61.300 -0.098 0.000 1.566 344 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 344 I HN 0.000 nan 8.210 nan 0.000 0.494