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 1fdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 R N 0.922 121.403 120.500 -0.031 0.000 2.637 2 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 2 R C -0.673 175.608 176.300 -0.032 0.000 1.089 2 R CA 0.326 56.387 56.100 -0.065 0.000 1.177 2 R CB 0.398 30.672 30.300 -0.043 0.000 1.091 2 R HN 0.314 nan 8.270 nan 0.000 0.540 3 T N 1.943 116.458 114.554 -0.066 0.000 2.723 3 T HA 0.153 4.502 4.350 -0.000 0.000 0.297 3 T C -0.075 174.723 174.700 0.162 0.000 0.925 3 T CA -0.436 61.696 62.100 0.053 0.000 1.030 3 T CB 0.662 69.569 68.868 0.065 0.000 0.905 3 T HN 0.149 nan 8.240 nan 0.000 0.502 4 V N 5.333 125.337 119.914 0.150 0.000 2.508 4 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 4 V C 0.250 176.457 176.094 0.187 0.000 1.041 4 V CA -0.277 62.136 62.300 0.187 0.000 1.016 4 V CB 0.901 32.849 31.823 0.207 0.000 0.984 4 V HN 0.628 nan 8.190 nan 0.000 0.478 5 V N 6.592 126.614 119.914 0.181 0.000 2.588 5 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 5 V C -0.413 175.741 176.094 0.100 0.000 1.042 5 V CA -0.608 61.753 62.300 0.102 0.000 0.877 5 V CB 1.905 33.748 31.823 0.034 0.000 0.996 5 V HN 0.720 nan 8.190 nan 0.000 0.425 6 L N 6.063 127.290 121.223 0.007 0.000 2.349 6 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 6 L C -1.100 175.700 176.870 -0.117 0.000 0.996 6 L CA -0.270 54.548 54.840 -0.036 0.000 0.825 6 L CB 1.159 43.109 42.059 -0.182 0.000 1.243 6 L HN 0.588 nan 8.230 nan 0.000 0.412 7 I N 3.635 124.152 120.570 -0.089 0.000 2.474 7 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 7 I C 0.147 176.205 176.117 -0.097 0.000 1.005 7 I CA -0.584 60.646 61.300 -0.116 0.000 1.113 7 I CB 2.279 40.192 38.000 -0.145 0.000 1.289 7 I HN 0.564 nan 8.210 nan 0.000 0.436 8 T N 0.580 115.080 114.554 -0.090 0.000 2.929 8 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 8 T C 0.693 175.367 174.700 -0.045 0.000 1.014 8 T CA -0.117 61.949 62.100 -0.057 0.000 1.051 8 T CB 1.639 70.483 68.868 -0.041 0.000 1.028 8 T HN 1.138 nan 8.240 nan 0.000 0.485 9 G N 0.468 109.254 108.800 -0.024 0.000 2.324 9 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.292 9 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.292 9 G C 0.417 175.297 174.900 -0.035 0.000 1.079 9 G CA -0.173 44.920 45.100 -0.010 0.000 1.026 9 G HN 1.042 nan 8.290 nan 0.000 0.506 10 C N 1.027 120.291 119.300 -0.060 0.000 2.480 10 C HA 0.354 4.813 4.460 -0.000 0.000 0.317 10 C C 2.519 177.451 174.990 -0.097 0.000 1.300 10 C CA 0.463 59.422 59.018 -0.098 0.000 1.706 10 C CB -1.244 26.411 27.740 -0.142 0.000 1.840 10 C HN 0.920 nan 8.230 nan 0.000 0.596 11 S N 0.791 116.461 115.700 -0.051 0.000 2.436 11 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 11 S C 0.737 175.316 174.600 -0.035 0.000 1.014 11 S CA 0.803 58.978 58.200 -0.041 0.000 0.950 11 S CB -0.129 63.068 63.200 -0.005 0.000 0.784 11 S HN 0.706 nan 8.310 nan 0.000 0.504 12 S N -1.401 114.292 115.700 -0.012 0.000 2.703 12 S HA 0.707 5.177 4.470 -0.000 0.000 0.273 12 S C 0.488 175.129 174.600 0.069 0.000 1.178 12 S CA -0.519 57.696 58.200 0.025 0.000 0.838 12 S CB 0.541 63.780 63.200 0.066 0.000 1.178 12 S HN 1.538 nan 8.310 nan 0.000 0.494 13 G N 0.985 109.878 108.800 0.155 0.000 2.581 13 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.291 13 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.291 13 G C 0.687 175.709 174.900 0.202 0.000 1.277 13 G CA 0.372 45.578 45.100 0.176 0.000 0.959 13 G HN 1.256 nan 8.290 nan 0.000 0.554 14 I N 1.335 121.936 120.570 0.053 0.000 2.113 14 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 14 I C 3.146 179.188 176.117 -0.125 0.000 1.064 14 I CA 2.322 63.596 61.300 -0.043 0.000 1.320 14 I CB -0.884 37.077 38.000 -0.064 0.000 1.028 14 I HN 0.707 nan 8.210 nan 0.000 0.406 15 G N 0.817 109.546 108.800 -0.120 0.000 2.446 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 15 G C 1.749 176.551 174.900 -0.163 0.000 1.168 15 G CA 0.890 45.890 45.100 -0.167 0.000 0.771 15 G HN 0.391 nan 8.290 nan 0.000 0.551 16 L N -0.574 120.573 121.223 -0.127 0.000 2.017 16 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 16 L C 2.828 179.543 176.870 -0.259 0.000 1.073 16 L CA 1.666 56.379 54.840 -0.211 0.000 0.745 16 L CB -0.417 41.500 42.059 -0.237 0.000 0.894 16 L HN 0.293 nan 8.230 nan 0.000 0.432 17 H N -0.658 118.328 119.070 -0.139 0.000 2.387 17 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 17 H C 2.152 177.375 175.328 -0.174 0.000 1.090 17 H CA 1.826 57.795 56.048 -0.131 0.000 1.332 17 H CB -0.019 29.686 29.762 -0.096 0.000 1.386 17 H HN 0.349 nan 8.280 nan 0.000 0.516 18 L N 1.208 122.349 121.223 -0.136 0.000 2.056 18 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 18 L C 2.619 179.344 176.870 -0.241 0.000 1.078 18 L CA 1.717 56.402 54.840 -0.259 0.000 0.749 18 L CB -0.818 40.947 42.059 -0.490 0.000 0.901 18 L HN 0.140 nan 8.230 nan 0.000 0.433 19 A N -0.407 122.275 122.820 -0.231 0.000 1.873 19 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 19 A C 2.343 179.813 177.584 -0.191 0.000 1.193 19 A CA 2.963 54.870 52.037 -0.217 0.000 0.629 19 A CB -1.539 17.324 19.000 -0.229 0.000 0.826 19 A HN 0.574 nan 8.150 nan 0.000 0.447 20 V N -1.917 117.885 119.914 -0.185 0.000 2.515 20 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 20 V C 2.367 178.404 176.094 -0.096 0.000 1.058 20 V CA 2.424 64.638 62.300 -0.142 0.000 1.064 20 V CB -0.986 30.747 31.823 -0.151 0.000 0.675 20 V HN 0.475 nan 8.190 nan 0.000 0.461 21 R N 1.059 121.498 120.500 -0.101 0.000 2.073 21 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 21 R C 2.016 178.260 176.300 -0.094 0.000 1.134 21 R CA 2.216 58.268 56.100 -0.079 0.000 0.952 21 R CB -1.181 29.065 30.300 -0.091 0.000 0.850 21 R HN 0.620 nan 8.270 nan 0.000 0.433 22 L N -0.394 120.726 121.223 -0.172 0.000 2.044 22 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 22 L C 2.528 179.407 176.870 0.015 0.000 1.075 22 L CA 1.268 55.974 54.840 -0.223 0.000 0.747 22 L CB -0.707 41.072 42.059 -0.466 0.000 0.903 22 L HN 0.293 nan 8.230 nan 0.000 0.435 23 A N 0.049 122.856 122.820 -0.021 0.000 1.978 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 23 A C 2.339 179.948 177.584 0.042 0.000 1.170 23 A CA 1.978 54.027 52.037 0.020 0.000 0.636 23 A CB -0.580 18.394 19.000 -0.043 0.000 0.810 23 A HN 0.516 nan 8.150 nan 0.000 0.448 24 S N -0.642 115.073 115.700 0.025 0.000 2.605 24 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 24 S C 0.163 174.794 174.600 0.052 0.000 0.958 24 S CA 0.195 58.414 58.200 0.031 0.000 0.919 24 S CB -0.649 62.558 63.200 0.011 0.000 0.780 24 S HN 0.483 nan 8.310 nan 0.000 0.507 25 D N 2.930 123.387 120.400 0.096 0.000 2.487 25 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 25 D C -1.415 174.934 176.300 0.082 0.000 1.154 25 D CA -1.353 52.719 54.000 0.120 0.000 0.876 25 D CB 0.873 41.831 40.800 0.263 0.000 1.161 25 D HN 0.009 nan 8.370 nan 0.000 0.478 26 P HA -0.243 nan 4.420 nan 0.000 0.218 26 P C 1.083 178.396 177.300 0.022 0.000 1.150 26 P CA 1.410 64.531 63.100 0.034 0.000 0.841 26 P CB 0.026 31.744 31.700 0.029 0.000 0.784 27 S N -1.364 114.350 115.700 0.022 0.000 2.515 27 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 27 S C 1.009 175.584 174.600 -0.041 0.000 0.987 27 S CA 0.416 58.607 58.200 -0.016 0.000 0.936 27 S CB -1.074 62.104 63.200 -0.037 0.000 0.766 27 S HN 0.271 nan 8.310 nan 0.000 0.528 28 Q N 0.454 120.245 119.800 -0.015 0.000 2.461 28 Q HA -0.174 4.165 4.340 -0.000 0.000 0.273 28 Q C 0.832 176.779 176.000 -0.089 0.000 1.163 28 Q CA 0.764 56.554 55.803 -0.022 0.000 0.929 28 Q CB -2.791 25.938 28.738 -0.015 0.000 1.334 28 Q HN 0.899 nan 8.270 nan 0.000 0.499 29 S N -1.583 113.991 115.700 -0.209 0.000 2.535 29 S HA 0.237 4.706 4.470 -0.000 0.000 0.214 29 S C 0.143 174.409 174.600 -0.556 0.000 0.980 29 S CA -0.230 57.728 58.200 -0.404 0.000 0.907 29 S CB 0.257 63.120 63.200 -0.563 0.000 0.790 29 S HN 0.301 nan 8.310 nan 0.000 0.510 30 F N 2.130 122.071 119.950 -0.014 0.000 2.443 30 F HA 0.704 5.232 4.527 0.001 0.000 0.335 30 F C 0.069 175.846 175.800 -0.038 0.000 1.104 30 F CA -1.228 56.760 58.000 -0.020 0.000 1.013 30 F CB 1.500 40.483 39.000 -0.027 0.000 1.136 30 F HN -0.122 nan 8.300 nan 0.000 0.470 31 K N 2.413 122.895 120.400 0.138 0.000 2.274 31 K HA 0.711 5.031 4.320 -0.000 0.000 0.262 31 K C -1.871 174.724 176.600 -0.008 0.000 0.961 31 K CA -0.460 55.833 56.287 0.009 0.000 0.833 31 K CB 1.336 33.829 32.500 -0.011 0.000 1.102 31 K HN 0.432 nan 8.250 nan 0.000 0.436 32 V N 5.559 125.402 119.914 -0.119 0.000 2.487 32 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 32 V C -1.191 174.757 176.094 -0.242 0.000 1.028 32 V CA -0.785 61.446 62.300 -0.115 0.000 0.860 32 V CB 1.129 32.892 31.823 -0.099 0.000 0.991 32 V HN 0.651 nan 8.190 nan 0.000 0.427 33 Y N 2.801 123.084 120.300 -0.029 0.000 2.402 33 Y HA 0.671 5.221 4.550 0.000 0.000 0.332 33 Y C 0.542 176.397 175.900 -0.075 0.000 0.960 33 Y CA -0.483 57.600 58.100 -0.028 0.000 1.228 33 Y CB 1.686 40.145 38.460 -0.001 0.000 1.120 33 Y HN 0.709 nan 8.280 nan 0.000 0.491 34 A N 2.987 125.810 122.820 0.006 0.000 2.252 34 A HA 0.554 4.874 4.320 -0.000 0.000 0.309 34 A C 0.268 177.836 177.584 -0.027 0.000 1.285 34 A CA -0.532 51.463 52.037 -0.071 0.000 0.900 34 A CB -0.150 18.738 19.000 -0.186 0.000 1.157 34 A HN 0.678 nan 8.150 nan 0.000 0.536 35 T N 0.469 115.011 114.554 -0.019 0.000 2.928 35 T HA 0.769 5.118 4.350 -0.000 0.000 0.284 35 T C -0.442 174.250 174.700 -0.014 0.000 1.008 35 T CA -0.522 61.580 62.100 0.002 0.000 1.057 35 T CB 0.719 69.593 68.868 0.010 0.000 1.018 35 T HN 0.409 nan 8.240 nan 0.000 0.493 36 L N 1.427 122.653 121.223 0.005 0.000 2.466 36 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 36 L C 1.381 178.264 176.870 0.021 0.000 0.973 36 L CA -0.995 53.848 54.840 0.005 0.000 0.826 36 L CB 1.893 43.950 42.059 -0.002 0.000 1.372 36 L HN 0.536 nan 8.230 nan 0.000 0.409 37 R N 0.365 120.879 120.500 0.023 0.000 2.081 37 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 37 R C -0.645 175.674 176.300 0.030 0.000 1.131 37 R CA 1.307 57.424 56.100 0.029 0.000 0.960 37 R CB 0.176 30.494 30.300 0.030 0.000 0.856 37 R HN 0.666 nan 8.270 nan 0.000 0.436 38 D N 0.046 120.464 120.400 0.030 0.000 2.593 38 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 38 D C 0.736 177.059 176.300 0.039 0.000 1.140 38 D CA -0.333 53.687 54.000 0.033 0.000 0.855 38 D CB 1.931 42.749 40.800 0.030 0.000 1.267 38 D HN -0.035 nan 8.370 nan 0.000 0.532 39 L N 1.791 123.042 121.223 0.048 0.000 2.353 39 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 39 L C 2.338 179.250 176.870 0.069 0.000 1.133 39 L CA 0.941 55.821 54.840 0.066 0.000 0.798 39 L CB -0.151 41.953 42.059 0.074 0.000 0.922 39 L HN 0.328 nan 8.230 nan 0.000 0.445 40 K N -0.421 120.011 120.400 0.052 0.000 2.439 40 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 40 K C 1.383 178.013 176.600 0.049 0.000 1.041 40 K CA 1.469 57.786 56.287 0.049 0.000 0.970 40 K CB -0.385 32.136 32.500 0.036 0.000 0.773 40 K HN 0.287 nan 8.250 nan 0.000 0.479 41 T N -1.231 113.350 114.554 0.044 0.000 3.105 41 T HA 0.011 4.361 4.350 -0.000 0.000 0.253 41 T C 1.575 176.294 174.700 0.031 0.000 1.047 41 T CA -0.239 61.881 62.100 0.034 0.000 0.944 41 T CB 0.241 69.123 68.868 0.023 0.000 1.016 41 T HN 0.483 nan 8.240 nan 0.000 0.544 42 Q N 0.800 120.636 119.800 0.061 0.000 2.472 42 Q HA 0.173 4.513 4.340 -0.000 0.000 0.208 42 Q C 2.113 178.185 176.000 0.120 0.000 0.958 42 Q CA 0.880 56.722 55.803 0.065 0.000 0.932 42 Q CB -0.659 28.176 28.738 0.163 0.000 1.007 42 Q HN 0.492 nan 8.270 nan 0.000 0.508 43 G N 1.487 110.365 108.800 0.130 0.000 2.408 43 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 43 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 43 G C 1.619 176.570 174.900 0.085 0.000 1.150 43 G CA 0.191 45.381 45.100 0.151 0.000 0.776 43 G HN 0.152 nan 8.290 nan 0.000 0.542 44 R N -0.211 120.300 120.500 0.018 0.000 2.096 44 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 44 R C 2.407 178.656 176.300 -0.084 0.000 1.127 44 R CA 0.534 56.618 56.100 -0.025 0.000 0.968 44 R CB -0.805 29.471 30.300 -0.040 0.000 0.861 44 R HN 0.348 nan 8.270 nan 0.000 0.440 45 L N -0.319 120.815 121.223 -0.149 0.000 1.989 45 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 45 L C 1.869 178.558 176.870 -0.300 0.000 1.071 45 L CA 1.920 56.578 54.840 -0.302 0.000 0.749 45 L CB -0.641 41.156 42.059 -0.436 0.000 0.890 45 L HN 0.254 nan 8.230 nan 0.000 0.431 46 W N 0.482 121.755 121.300 -0.044 0.000 2.374 46 W HA -0.201 4.459 4.660 -0.001 0.000 0.288 46 W C 2.590 179.088 176.519 -0.036 0.000 1.218 46 W CA 0.976 58.300 57.345 -0.036 0.000 1.245 46 W CB -0.067 29.378 29.460 -0.025 0.000 1.126 46 W HN 0.319 nan 8.180 nan 0.000 0.545 47 E N 0.618 120.914 120.200 0.160 0.000 2.106 47 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 47 E C 2.228 178.847 176.600 0.032 0.000 0.984 47 E CA 1.329 57.781 56.400 0.086 0.000 0.806 47 E CB -0.164 29.566 29.700 0.051 0.000 0.750 47 E HN 0.192 nan 8.360 nan 0.000 0.458 48 A N 1.274 124.078 122.820 -0.027 0.000 1.929 48 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 48 A C 2.394 179.953 177.584 -0.042 0.000 1.176 48 A CA 1.491 53.487 52.037 -0.068 0.000 0.628 48 A CB -0.617 18.281 19.000 -0.170 0.000 0.816 48 A HN 0.388 nan 8.150 nan 0.000 0.444 49 A N -0.111 122.689 122.820 -0.034 0.000 1.940 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 49 A C 2.191 179.816 177.584 0.069 0.000 1.176 49 A CA 2.140 54.183 52.037 0.009 0.000 0.631 49 A CB -0.417 18.610 19.000 0.045 0.000 0.814 49 A HN 0.475 nan 8.150 nan 0.000 0.446 50 R N -0.140 120.417 120.500 0.095 0.000 2.075 50 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 50 R C 2.213 178.538 176.300 0.042 0.000 1.126 50 R CA 1.699 57.844 56.100 0.076 0.000 0.963 50 R CB -0.728 29.619 30.300 0.078 0.000 0.858 50 R HN 0.383 nan 8.270 nan 0.000 0.435 51 A N 0.023 122.860 122.820 0.029 0.000 1.940 51 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 51 A C 1.560 179.153 177.584 0.016 0.000 1.176 51 A CA 1.282 53.330 52.037 0.018 0.000 0.631 51 A CB -0.341 18.666 19.000 0.011 0.000 0.814 51 A HN 0.290 nan 8.150 nan 0.000 0.446 52 L N -1.119 120.111 121.223 0.012 0.000 2.653 52 L HA 0.431 4.771 4.340 -0.000 0.000 0.231 52 L C 1.273 178.153 176.870 0.018 0.000 1.153 52 L CA 0.445 55.292 54.840 0.011 0.000 0.933 52 L CB -0.916 41.143 42.059 -0.001 0.000 1.175 52 L HN 0.610 nan 8.230 nan 0.000 0.473 53 A N -1.193 121.642 122.820 0.025 0.000 2.362 53 A HA -0.256 4.063 4.320 -0.000 0.000 0.290 53 A C 0.764 178.369 177.584 0.035 0.000 1.441 53 A CA 0.459 52.515 52.037 0.031 0.000 0.743 53 A CB -2.606 16.409 19.000 0.024 0.000 1.125 53 A HN 0.341 nan 8.150 nan 0.000 0.378 54 C N 3.132 122.459 119.300 0.045 0.000 2.629 54 C HA 0.479 4.939 4.460 -0.000 0.000 0.410 54 C C -0.671 174.352 174.990 0.055 0.000 1.339 54 C CA -0.374 58.671 59.018 0.045 0.000 1.810 54 C CB -0.163 27.603 27.740 0.044 0.000 2.549 54 C HN 0.751 nan 8.230 nan 0.000 0.589 55 P HA 0.178 nan 4.420 nan 0.000 0.271 55 P C -2.624 174.701 177.300 0.041 0.000 1.218 55 P CA -1.113 62.007 63.100 0.034 0.000 0.780 55 P CB -0.296 31.418 31.700 0.023 0.000 0.901 56 P HA 0.015 nan 4.420 nan 0.000 0.260 56 P C 1.094 178.409 177.300 0.026 0.000 1.172 56 P CA 1.648 64.766 63.100 0.030 0.000 0.760 56 P CB -0.295 31.412 31.700 0.011 0.000 0.773 57 G N 2.652 111.473 108.800 0.034 0.000 2.176 57 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.253 57 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.253 57 G C 1.139 176.033 174.900 -0.010 0.000 0.979 57 G CA 0.510 45.617 45.100 0.011 0.000 0.641 57 G HN 0.599 nan 8.290 nan 0.000 0.530 58 S N -1.323 114.381 115.700 0.007 0.000 2.501 58 S HA 0.575 5.045 4.470 -0.000 0.000 0.220 58 S C 0.570 175.142 174.600 -0.045 0.000 0.997 58 S CA 1.092 59.286 58.200 -0.009 0.000 0.919 58 S CB 0.530 63.740 63.200 0.018 0.000 0.778 58 S HN 1.391 nan 8.310 nan 0.000 0.523 59 L N 1.550 122.760 121.223 -0.023 0.000 2.436 59 L HA 0.659 4.999 4.340 -0.000 0.000 0.268 59 L C -1.765 175.109 176.870 0.006 0.000 0.974 59 L CA -0.226 54.568 54.840 -0.077 0.000 0.826 59 L CB 2.039 44.026 42.059 -0.121 0.000 1.291 59 L HN -0.054 nan 8.230 nan 0.000 0.406 60 E N 2.277 122.421 120.200 -0.095 0.000 2.288 60 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 60 E C -0.998 175.649 176.600 0.079 0.000 0.885 60 E CA -0.570 55.867 56.400 0.062 0.000 0.767 60 E CB 2.118 31.801 29.700 -0.028 0.000 1.220 60 E HN 0.648 nan 8.360 nan 0.000 0.427 61 T N -0.202 114.475 114.554 0.205 0.000 2.829 61 T HA 0.758 5.108 4.350 -0.000 0.000 0.282 61 T C 0.222 175.024 174.700 0.171 0.000 0.990 61 T CA -0.758 61.423 62.100 0.136 0.000 1.028 61 T CB 0.616 69.584 68.868 0.167 0.000 0.951 61 T HN 0.235 nan 8.240 nan 0.000 0.460 62 L N 2.010 123.311 121.223 0.129 0.000 2.381 62 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 62 L C -0.000 176.916 176.870 0.078 0.000 0.997 62 L CA -1.144 53.766 54.840 0.117 0.000 0.818 62 L CB 2.378 44.508 42.059 0.118 0.000 1.310 62 L HN 0.601 nan 8.230 nan 0.000 0.416 63 Q N 3.588 123.430 119.800 0.070 0.000 2.279 63 Q HA 0.492 4.831 4.340 -0.000 0.000 0.256 63 Q C -1.550 174.479 176.000 0.047 0.000 0.937 63 Q CA -0.199 55.636 55.803 0.054 0.000 0.933 63 Q CB 1.654 30.422 28.738 0.051 0.000 1.189 63 Q HN 0.594 nan 8.270 nan 0.000 0.417 64 L N 4.392 125.640 121.223 0.041 0.000 2.482 64 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 64 L C -1.526 175.366 176.870 0.036 0.000 0.967 64 L CA -0.540 54.325 54.840 0.041 0.000 0.851 64 L CB 1.875 43.959 42.059 0.041 0.000 1.242 64 L HN 0.519 nan 8.230 nan 0.000 0.404 65 D N 3.324 123.746 120.400 0.037 0.000 2.373 65 D HA 0.198 4.838 4.640 -0.000 0.000 0.227 65 D C 0.990 177.313 176.300 0.037 0.000 1.091 65 D CA -0.431 53.589 54.000 0.034 0.000 0.840 65 D CB 1.943 42.761 40.800 0.031 0.000 1.060 65 D HN 0.363 nan 8.370 nan 0.000 0.502 66 V N 2.606 122.543 119.914 0.038 0.000 3.305 66 V HA 0.002 4.122 4.120 -0.000 0.000 0.269 66 V C 1.500 177.616 176.094 0.038 0.000 1.157 66 V CA 0.883 63.207 62.300 0.041 0.000 1.157 66 V CB -0.674 31.172 31.823 0.039 0.000 0.772 66 V HN 0.404 nan 8.190 nan 0.000 0.498 67 R N 0.944 121.465 120.500 0.034 0.000 2.320 67 R HA 0.245 4.585 4.340 -0.000 0.000 0.211 67 R C -0.030 176.286 176.300 0.027 0.000 0.931 67 R CA 0.399 56.517 56.100 0.030 0.000 1.071 67 R CB -0.012 30.306 30.300 0.029 0.000 1.025 67 R HN 0.547 nan 8.270 nan 0.000 0.495 68 D N -0.406 120.011 120.400 0.029 0.000 2.736 68 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 68 D C 0.597 176.913 176.300 0.026 0.000 1.304 68 D CA -0.395 53.620 54.000 0.024 0.000 0.934 68 D CB 1.532 42.346 40.800 0.023 0.000 1.382 68 D HN -0.047 nan 8.370 nan 0.000 0.571 69 S N 3.295 119.008 115.700 0.020 0.000 2.447 69 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 69 S C 1.504 176.109 174.600 0.010 0.000 1.006 69 S CA 0.524 58.735 58.200 0.017 0.000 0.957 69 S CB 0.023 63.229 63.200 0.009 0.000 0.773 69 S HN 0.473 nan 8.310 nan 0.000 0.507 70 K N 1.291 121.696 120.400 0.009 0.000 2.097 70 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 70 K C 2.486 179.092 176.600 0.010 0.000 1.050 70 K CA 1.154 57.443 56.287 0.004 0.000 0.938 70 K CB -0.366 32.137 32.500 0.005 0.000 0.718 70 K HN 0.409 nan 8.250 nan 0.000 0.442 71 S N 0.764 116.475 115.700 0.020 0.000 2.383 71 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 71 S C 2.030 176.654 174.600 0.039 0.000 1.026 71 S CA 0.806 59.023 58.200 0.028 0.000 0.981 71 S CB -0.078 63.141 63.200 0.031 0.000 0.818 71 S HN 0.049 nan 8.310 nan 0.000 0.472 72 V N 2.077 122.018 119.914 0.046 0.000 2.307 72 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 72 V C 2.869 178.991 176.094 0.046 0.000 1.045 72 V CA 1.720 64.067 62.300 0.079 0.000 1.024 72 V CB -1.343 30.532 31.823 0.087 0.000 0.651 72 V HN 0.593 nan 8.190 nan 0.000 0.449 73 A N 0.090 122.908 122.820 -0.004 0.000 1.902 73 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 73 A C 2.437 179.999 177.584 -0.038 0.000 1.181 73 A CA 2.145 54.152 52.037 -0.051 0.000 0.623 73 A CB -0.830 18.142 19.000 -0.047 0.000 0.818 73 A HN 0.568 nan 8.150 nan 0.000 0.443 74 A N -0.152 122.663 122.820 -0.009 0.000 1.908 74 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 74 A C 2.502 180.088 177.584 0.003 0.000 1.181 74 A CA 2.232 54.268 52.037 -0.003 0.000 0.627 74 A CB -1.010 17.996 19.000 0.010 0.000 0.818 74 A HN 1.089 nan 8.150 nan 0.000 0.445 75 A N -0.931 121.906 122.820 0.028 0.000 1.930 75 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 75 A C 2.255 179.859 177.584 0.034 0.000 1.175 75 A CA 1.467 53.526 52.037 0.036 0.000 0.627 75 A CB -0.482 18.560 19.000 0.070 0.000 0.815 75 A HN 0.384 nan 8.150 nan 0.000 0.443 76 R N 0.653 121.189 120.500 0.060 0.000 2.080 76 R HA -0.200 4.139 4.340 -0.000 0.000 0.236 76 R C 2.217 178.465 176.300 -0.087 0.000 1.137 76 R CA 2.099 58.179 56.100 -0.034 0.000 0.943 76 R CB -0.677 29.408 30.300 -0.358 0.000 0.846 76 R HN 0.831 nan 8.270 nan 0.000 0.431 77 E N 0.065 120.217 120.200 -0.081 0.000 2.130 77 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 77 E C 1.563 178.130 176.600 -0.054 0.000 0.998 77 E CA 1.043 57.405 56.400 -0.064 0.000 0.806 77 E CB -0.194 29.480 29.700 -0.044 0.000 0.738 77 E HN 0.094 nan 8.360 nan 0.000 0.459 78 R N 0.671 121.136 120.500 -0.059 0.000 2.285 78 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 78 R C 0.586 176.799 176.300 -0.145 0.000 1.068 78 R CA 0.298 56.362 56.100 -0.059 0.000 1.004 78 R CB -0.595 29.686 30.300 -0.032 0.000 0.873 78 R HN 0.113 nan 8.270 nan 0.000 0.467 79 V N 2.685 122.447 119.914 -0.252 0.000 2.359 79 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 79 V C 1.412 177.477 176.094 -0.049 0.000 1.091 79 V CA 0.395 62.479 62.300 -0.359 0.000 1.103 79 V CB 0.184 31.843 31.823 -0.274 0.000 1.176 79 V HN 0.300 nan 8.190 nan 0.000 0.488 80 T N 3.391 118.000 114.554 0.091 0.000 2.721 80 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 80 T C 1.666 176.428 174.700 0.103 0.000 1.038 80 T CA 1.902 64.076 62.100 0.123 0.000 1.145 80 T CB -0.086 68.893 68.868 0.184 0.000 0.858 80 T HN 0.683 nan 8.240 nan 0.000 0.459 81 E N 0.375 120.658 120.200 0.139 0.000 2.338 81 E HA 0.189 4.539 4.350 -0.000 0.000 0.197 81 E C 1.741 178.384 176.600 0.071 0.000 1.007 81 E CA 0.680 57.145 56.400 0.108 0.000 0.849 81 E CB -0.624 29.160 29.700 0.140 0.000 0.774 81 E HN 0.578 nan 8.360 nan 0.000 0.506 82 G N 0.928 109.760 108.800 0.053 0.000 2.162 82 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 82 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 82 G C 0.158 175.080 174.900 0.037 0.000 0.976 82 G CA 0.500 45.618 45.100 0.030 0.000 0.655 82 G HN 0.410 nan 8.290 nan 0.000 0.533 83 R N -2.221 118.319 120.500 0.067 0.000 2.664 83 R HA 0.697 5.037 4.340 -0.000 0.000 0.266 83 R C -1.876 174.502 176.300 0.129 0.000 1.046 83 R CA -0.981 55.172 56.100 0.088 0.000 0.885 83 R CB 1.385 31.731 30.300 0.075 0.000 1.254 83 R HN 0.398 nan 8.270 nan 0.000 0.465 84 V N 2.213 122.222 119.914 0.158 0.000 2.444 84 V HA 0.216 4.336 4.120 -0.000 0.000 0.294 84 V C -0.264 175.905 176.094 0.125 0.000 1.022 84 V CA -0.492 61.902 62.300 0.157 0.000 0.850 84 V CB 1.766 33.694 31.823 0.175 0.000 0.992 84 V HN 0.903 nan 8.190 nan 0.000 0.426 85 D N 2.718 123.187 120.400 0.115 0.000 2.240 85 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 85 D C 0.200 176.557 176.300 0.096 0.000 0.963 85 D CA 1.215 55.278 54.000 0.105 0.000 0.863 85 D CB 1.140 42.007 40.800 0.112 0.000 0.973 85 D HN 0.328 nan 8.370 nan 0.000 0.501 86 V N 1.952 121.916 119.914 0.083 0.000 2.569 86 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 86 V C -0.816 175.272 176.094 -0.010 0.000 1.044 86 V CA -0.900 61.431 62.300 0.051 0.000 0.874 86 V CB 2.563 34.425 31.823 0.065 0.000 1.002 86 V HN -0.071 nan 8.190 nan 0.000 0.424 87 L N 6.491 127.688 121.223 -0.042 0.000 2.296 87 L HA 0.754 5.094 4.340 -0.000 0.000 0.286 87 L C -0.595 176.228 176.870 -0.078 0.000 1.023 87 L CA -0.036 54.724 54.840 -0.133 0.000 0.812 87 L CB 1.789 43.742 42.059 -0.177 0.000 1.223 87 L HN 0.451 nan 8.230 nan 0.000 0.421 88 V N 4.879 124.738 119.914 -0.092 0.000 2.326 88 V HA 0.244 4.364 4.120 -0.000 0.000 0.281 88 V C -0.349 175.719 176.094 -0.042 0.000 1.015 88 V CA -0.565 61.717 62.300 -0.030 0.000 0.823 88 V CB 1.072 32.864 31.823 -0.052 0.000 1.009 88 V HN 0.866 nan 8.190 nan 0.000 0.436 89 C N 4.624 123.920 119.300 -0.007 0.000 2.252 89 C HA 0.217 4.677 4.460 -0.000 0.000 0.342 89 C C 1.638 176.645 174.990 0.029 0.000 1.110 89 C CA -0.239 58.775 59.018 -0.008 0.000 1.581 89 C CB -1.425 26.312 27.740 -0.004 0.000 2.087 89 C HN 1.008 nan 8.230 nan 0.000 0.500 90 N N 1.841 120.548 118.700 0.011 0.000 2.460 90 N HA 0.136 4.876 4.740 -0.000 0.000 0.193 90 N C 0.925 176.455 175.510 0.035 0.000 1.080 90 N CA 0.266 53.332 53.050 0.026 0.000 0.869 90 N CB 0.060 38.525 38.487 -0.037 0.000 1.201 90 N HN 0.666 nan 8.380 nan 0.000 0.457 91 A N -0.013 122.822 122.820 0.026 0.000 2.603 91 A HA 0.457 4.777 4.320 -0.000 0.000 0.235 91 A C 0.571 178.204 177.584 0.083 0.000 1.035 91 A CA 0.875 52.941 52.037 0.049 0.000 0.755 91 A CB -0.656 18.366 19.000 0.038 0.000 0.954 91 A HN 0.468 nan 8.150 nan 0.000 0.511 92 G N 0.609 109.486 108.800 0.127 0.000 2.703 92 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 92 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 92 G C -1.307 173.748 174.900 0.259 0.000 1.451 92 G CA -0.804 44.410 45.100 0.190 0.000 0.869 92 G HN 0.758 nan 8.290 nan 0.000 0.516 93 L N 0.657 122.045 121.223 0.275 0.000 2.362 93 L HA 0.799 5.138 4.340 -0.000 0.000 0.271 93 L C 0.797 177.862 176.870 0.325 0.000 1.002 93 L CA -0.972 54.005 54.840 0.227 0.000 0.818 93 L CB 2.242 44.382 42.059 0.135 0.000 1.298 93 L HN 0.751 nan 8.230 nan 0.000 0.420 94 G N 1.338 110.181 108.800 0.071 0.000 2.521 94 G HA2 0.724 4.684 3.960 -0.000 0.000 0.323 94 G HA3 0.724 4.684 3.960 -0.000 0.000 0.323 94 G C -1.640 173.216 174.900 -0.072 0.000 1.211 94 G CA -0.413 44.637 45.100 -0.084 0.000 0.979 94 G HN 0.369 nan 8.290 nan 0.000 0.490 95 L N -0.188 121.002 121.223 -0.055 0.000 2.710 95 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 95 L C -1.826 175.057 176.870 0.021 0.000 0.940 95 L CA -0.528 54.314 54.840 0.003 0.000 0.944 95 L CB 1.861 43.966 42.059 0.076 0.000 1.348 95 L HN 0.536 nan 8.230 nan 0.000 0.425 96 L N 4.746 125.979 121.223 0.017 0.000 2.410 96 L HA 1.072 5.412 4.340 -0.000 0.000 0.270 96 L C -0.205 176.694 176.870 0.049 0.000 0.983 96 L CA 0.695 55.586 54.840 0.085 0.000 0.822 96 L CB 1.823 43.966 42.059 0.141 0.000 1.285 96 L HN 0.812 nan 8.230 nan 0.000 0.409 97 G N 3.560 112.301 108.800 -0.098 0.000 2.352 97 G HA2 0.235 4.195 3.960 -0.000 0.000 0.302 97 G HA3 0.235 4.195 3.960 -0.000 0.000 0.302 97 G C -3.400 171.335 174.900 -0.274 0.000 1.370 97 G CA -0.873 43.901 45.100 -0.544 0.000 0.918 97 G HN 0.404 nan 8.290 nan 0.000 0.610 98 P HA 0.234 nan 4.420 nan 0.000 0.268 98 P C 1.238 178.535 177.300 -0.004 0.000 1.205 98 P CA -0.469 62.659 63.100 0.046 0.000 0.771 98 P CB 0.975 32.685 31.700 0.017 0.000 0.858 99 L N 4.163 125.389 121.223 0.005 0.000 2.013 99 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 99 L C 1.702 178.570 176.870 -0.004 0.000 1.073 99 L CA 2.134 56.968 54.840 -0.009 0.000 0.753 99 L CB -1.044 41.003 42.059 -0.021 0.000 0.890 99 L HN 0.377 nan 8.230 nan 0.000 0.432 100 E N -0.471 119.732 120.200 0.005 0.000 2.331 100 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 100 E C 1.764 178.369 176.600 0.008 0.000 1.008 100 E CA 1.003 57.408 56.400 0.009 0.000 0.843 100 E CB -0.434 29.278 29.700 0.020 0.000 0.761 100 E HN 0.581 nan 8.360 nan 0.000 0.507 101 A N 0.480 123.300 122.820 -0.001 0.000 2.308 101 A HA 0.211 4.530 4.320 -0.000 0.000 0.217 101 A C 0.421 178.002 177.584 -0.005 0.000 1.216 101 A CA -0.234 51.801 52.037 -0.003 0.000 0.864 101 A CB 0.006 18.998 19.000 -0.015 0.000 0.902 101 A HN 0.102 nan 8.150 nan 0.000 0.499 102 L N 0.577 121.797 121.223 -0.006 0.000 2.326 102 L HA 0.491 4.830 4.340 -0.000 0.000 0.278 102 L C 0.946 177.819 176.870 0.006 0.000 1.092 102 L CA -0.647 54.193 54.840 -0.000 0.000 0.810 102 L CB 1.055 43.116 42.059 0.003 0.000 1.153 102 L HN 0.264 nan 8.230 nan 0.000 0.439 103 G N 1.080 109.885 108.800 0.008 0.000 2.467 103 G HA2 0.099 4.059 3.960 -0.000 0.000 0.257 103 G HA3 0.099 4.059 3.960 -0.000 0.000 0.257 103 G C 0.557 175.463 174.900 0.011 0.000 1.227 103 G CA -0.352 44.754 45.100 0.009 0.000 0.835 103 G HN 0.847 nan 8.290 nan 0.000 0.556 104 E N 0.965 121.170 120.200 0.009 0.000 2.085 104 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 104 E C 1.852 178.459 176.600 0.013 0.000 0.994 104 E CA 1.838 58.244 56.400 0.010 0.000 0.801 104 E CB 0.116 29.821 29.700 0.008 0.000 0.743 104 E HN 0.672 nan 8.360 nan 0.000 0.453 105 D N 0.573 120.981 120.400 0.013 0.000 2.104 105 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 105 D C 1.851 178.162 176.300 0.018 0.000 0.994 105 D CA 1.538 55.546 54.000 0.014 0.000 0.830 105 D CB -0.258 40.549 40.800 0.013 0.000 0.959 105 D HN 0.199 nan 8.370 nan 0.000 0.452 106 A N 0.484 123.314 122.820 0.018 0.000 1.902 106 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 106 A C 2.396 179.998 177.584 0.029 0.000 1.181 106 A CA 1.206 53.256 52.037 0.021 0.000 0.623 106 A CB -0.849 18.161 19.000 0.017 0.000 0.818 106 A HN 0.160 nan 8.150 nan 0.000 0.443 107 V N -0.241 119.689 119.914 0.026 0.000 2.261 107 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 107 V C 3.074 179.186 176.094 0.030 0.000 1.047 107 V CA 1.980 64.298 62.300 0.029 0.000 1.015 107 V CB -1.221 30.614 31.823 0.020 0.000 0.642 107 V HN 0.615 nan 8.190 nan 0.000 0.446 108 A N -0.721 122.113 122.820 0.024 0.000 1.933 108 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 108 A C 2.492 180.093 177.584 0.029 0.000 1.175 108 A CA 2.229 54.280 52.037 0.023 0.000 0.628 108 A CB -0.719 18.292 19.000 0.018 0.000 0.814 108 A HN 0.488 nan 8.150 nan 0.000 0.444 109 S N -0.532 115.186 115.700 0.031 0.000 2.353 109 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 109 S C 1.929 176.558 174.600 0.048 0.000 1.035 109 S CA 1.511 59.732 58.200 0.036 0.000 1.025 109 S CB -0.511 62.709 63.200 0.034 0.000 0.902 109 S HN 0.350 nan 8.310 nan 0.000 0.440 110 V N 1.868 121.817 119.914 0.058 0.000 2.332 110 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 110 V C 2.095 178.232 176.094 0.070 0.000 1.055 110 V CA 1.671 64.020 62.300 0.081 0.000 1.038 110 V CB -0.631 31.254 31.823 0.102 0.000 0.651 110 V HN 0.411 nan 8.190 nan 0.000 0.450 111 L N -0.433 120.820 121.223 0.051 0.000 2.179 111 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 111 L C 2.286 179.177 176.870 0.035 0.000 1.096 111 L CA 1.423 56.286 54.840 0.039 0.000 0.779 111 L CB -0.542 41.534 42.059 0.028 0.000 0.922 111 L HN 0.342 nan 8.230 nan 0.000 0.443 112 D N -0.175 120.246 120.400 0.036 0.000 2.117 112 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 112 D C 2.080 178.403 176.300 0.038 0.000 0.982 112 D CA 1.127 55.147 54.000 0.033 0.000 0.828 112 D CB 0.252 41.069 40.800 0.030 0.000 0.967 112 D HN 0.017 nan 8.370 nan 0.000 0.464 113 V N 0.580 120.523 119.914 0.047 0.000 2.331 113 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 113 V C 2.021 178.148 176.094 0.055 0.000 1.034 113 V CA 1.473 63.805 62.300 0.053 0.000 1.027 113 V CB -0.601 31.261 31.823 0.064 0.000 0.667 113 V HN 0.179 nan 8.190 nan 0.000 0.457 114 N N 0.357 119.095 118.700 0.064 0.000 2.188 114 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 114 N C 1.546 177.075 175.510 0.032 0.000 1.018 114 N CA 1.511 54.594 53.050 0.055 0.000 0.858 114 N CB -0.288 38.234 38.487 0.057 0.000 0.989 114 N HN 0.412 nan 8.380 nan 0.000 0.426 115 V N -0.392 119.539 119.914 0.029 0.000 2.602 115 V HA 0.052 4.172 4.120 -0.000 0.000 0.235 115 V C 2.266 178.373 176.094 0.021 0.000 1.087 115 V CA 0.473 62.784 62.300 0.020 0.000 1.117 115 V CB -0.575 31.258 31.823 0.017 0.000 0.820 115 V HN -0.049 nan 8.190 nan 0.000 0.490 116 V N 1.676 121.603 119.914 0.023 0.000 2.515 116 V HA -0.105 4.014 4.120 -0.000 0.000 0.250 116 V C 2.662 178.772 176.094 0.026 0.000 1.058 116 V CA 2.132 64.445 62.300 0.022 0.000 1.064 116 V CB -1.508 30.327 31.823 0.020 0.000 0.675 116 V HN 0.604 nan 8.190 nan 0.000 0.461 117 G N -0.151 108.667 108.800 0.031 0.000 2.432 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 117 G C 1.663 176.584 174.900 0.035 0.000 1.135 117 G CA 1.517 46.639 45.100 0.035 0.000 0.767 117 G HN 0.481 nan 8.290 nan 0.000 0.550 118 T N 0.522 115.093 114.554 0.029 0.000 2.942 118 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 118 T C 2.530 177.246 174.700 0.028 0.000 1.062 118 T CA 0.809 62.924 62.100 0.025 0.000 1.139 118 T CB -0.055 68.823 68.868 0.016 0.000 0.883 118 T HN 0.058 nan 8.240 nan 0.000 0.468 119 V N 1.626 121.554 119.914 0.024 0.000 2.343 119 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 119 V C 2.640 178.754 176.094 0.032 0.000 1.051 119 V CA 1.668 63.980 62.300 0.021 0.000 1.036 119 V CB -0.500 31.332 31.823 0.014 0.000 0.654 119 V HN 0.382 nan 8.190 nan 0.000 0.451 120 R N -0.936 119.588 120.500 0.039 0.000 2.083 120 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 120 R C 2.336 178.690 176.300 0.090 0.000 1.137 120 R CA 1.606 57.736 56.100 0.050 0.000 0.951 120 R CB -0.360 29.969 30.300 0.049 0.000 0.851 120 R HN 0.354 nan 8.270 nan 0.000 0.434 121 M N 0.382 120.049 119.600 0.112 0.000 2.117 121 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 121 M C 2.288 178.731 176.300 0.238 0.000 1.065 121 M CA 1.600 57.018 55.300 0.197 0.000 1.114 121 M CB -0.746 31.901 32.600 0.078 0.000 1.361 121 M HN 0.171 nan 8.290 nan 0.000 0.408 122 L N -0.618 120.676 121.223 0.119 0.000 2.109 122 L HA -0.192 4.147 4.340 -0.000 0.000 0.207 122 L C 2.554 179.465 176.870 0.069 0.000 1.086 122 L CA 0.922 55.816 54.840 0.091 0.000 0.760 122 L CB -0.560 41.520 42.059 0.036 0.000 0.910 122 L HN 0.371 nan 8.230 nan 0.000 0.437 123 Q N -0.169 119.658 119.800 0.046 0.000 2.079 123 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 123 Q C 2.441 178.433 176.000 -0.013 0.000 0.974 123 Q CA 1.559 57.366 55.803 0.007 0.000 0.840 123 Q CB -0.221 28.516 28.738 -0.000 0.000 0.898 123 Q HN 0.559 nan 8.270 nan 0.000 0.430 124 A N -0.174 122.645 122.820 -0.002 0.000 1.929 124 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 124 A C 1.498 178.884 177.584 -0.329 0.000 1.176 124 A CA 1.001 52.942 52.037 -0.160 0.000 0.628 124 A CB -0.266 18.622 19.000 -0.185 0.000 0.816 124 A HN 0.296 nan 8.150 nan 0.000 0.444 125 F N -0.942 118.992 119.950 -0.026 0.000 2.622 125 F HA 0.260 4.787 4.527 -0.001 0.000 0.288 125 F C 1.860 177.643 175.800 -0.028 0.000 1.120 125 F CA 0.084 58.069 58.000 -0.024 0.000 1.423 125 F CB -0.146 38.842 39.000 -0.019 0.000 1.127 125 F HN 0.033 nan 8.300 nan 0.000 0.588 126 L N 0.328 121.613 121.223 0.104 0.000 2.046 126 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 126 L C -0.434 176.427 176.870 -0.016 0.000 1.077 126 L CA 1.337 56.192 54.840 0.024 0.000 0.747 126 L CB -1.766 40.276 42.059 -0.029 0.000 0.896 126 L HN 0.036 nan 8.230 nan 0.000 0.432 127 P HA -0.245 nan 4.420 nan 0.000 0.217 127 P C 1.031 178.321 177.300 -0.016 0.000 1.162 127 P CA 1.826 64.903 63.100 -0.039 0.000 0.901 127 P CB 0.032 31.702 31.700 -0.051 0.000 0.793 128 D N -1.790 118.600 120.400 -0.017 0.000 2.144 128 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 128 D C 1.812 178.130 176.300 0.030 0.000 0.984 128 D CA 1.193 55.194 54.000 0.002 0.000 0.834 128 D CB -0.396 40.399 40.800 -0.008 0.000 0.955 128 D HN 0.079 nan 8.370 nan 0.000 0.465 129 M N -0.296 119.329 119.600 0.041 0.000 2.200 129 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 129 M C 2.050 178.377 176.300 0.045 0.000 1.066 129 M CA 0.956 56.284 55.300 0.047 0.000 1.127 129 M CB -0.050 32.578 32.600 0.047 0.000 1.379 129 M HN -0.074 nan 8.290 nan 0.000 0.420 130 K N 0.117 120.536 120.400 0.032 0.000 2.097 130 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 130 K C 2.122 178.806 176.600 0.139 0.000 1.050 130 K CA 1.155 57.494 56.287 0.087 0.000 0.938 130 K CB -0.225 32.265 32.500 -0.016 0.000 0.718 130 K HN 0.257 nan 8.250 nan 0.000 0.442 131 R N 1.336 121.885 120.500 0.081 0.000 2.082 131 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 131 R C 2.237 178.571 176.300 0.057 0.000 1.136 131 R CA 1.590 57.730 56.100 0.066 0.000 0.935 131 R CB 0.005 30.327 30.300 0.038 0.000 0.842 131 R HN 0.096 nan 8.270 nan 0.000 0.430 132 R N -0.956 119.573 120.500 0.049 0.000 2.237 132 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 132 R C 1.053 177.380 176.300 0.045 0.000 1.080 132 R CA 0.749 56.874 56.100 0.042 0.000 0.995 132 R CB 0.019 30.344 30.300 0.041 0.000 0.875 132 R HN 0.540 nan 8.270 nan 0.000 0.462 133 G N 1.399 110.236 108.800 0.062 0.000 2.176 133 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.252 133 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.252 133 G C -0.121 174.800 174.900 0.036 0.000 1.024 133 G CA 0.503 45.639 45.100 0.061 0.000 0.755 133 G HN 0.533 nan 8.290 nan 0.000 0.507 134 S N -1.786 113.935 115.700 0.035 0.000 2.552 134 S HA 0.990 5.460 4.470 -0.000 0.000 0.272 134 S C -0.231 174.391 174.600 0.036 0.000 1.150 134 S CA 0.412 58.628 58.200 0.026 0.000 0.849 134 S CB 2.081 65.306 63.200 0.042 0.000 1.113 134 S HN 2.519 nan 8.310 nan 0.000 0.458 135 G N 1.536 110.361 108.800 0.042 0.000 2.312 135 G HA2 0.400 4.360 3.960 -0.000 0.000 0.347 135 G HA3 0.400 4.360 3.960 -0.000 0.000 0.347 135 G C -2.149 172.795 174.900 0.073 0.000 1.564 135 G CA -1.118 44.020 45.100 0.063 0.000 0.981 135 G HN 0.712 nan 8.290 nan 0.000 0.678 136 R N -0.263 120.291 120.500 0.091 0.000 2.621 136 R HA 0.745 5.085 4.340 -0.000 0.000 0.292 136 R C -0.919 175.421 176.300 0.066 0.000 0.969 136 R CA -0.797 55.367 56.100 0.107 0.000 0.887 136 R CB 2.163 32.532 30.300 0.115 0.000 1.180 136 R HN 0.575 nan 8.270 nan 0.000 0.450 137 V N 4.428 124.379 119.914 0.061 0.000 2.531 137 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 137 V C -0.269 175.844 176.094 0.031 0.000 1.034 137 V CA -0.796 61.523 62.300 0.032 0.000 0.865 137 V CB 2.065 33.901 31.823 0.022 0.000 0.995 137 V HN 0.501 nan 8.190 nan 0.000 0.424 138 L N 5.243 126.486 121.223 0.033 0.000 2.333 138 L HA 0.736 5.076 4.340 -0.000 0.000 0.280 138 L C -0.783 176.122 176.870 0.058 0.000 1.004 138 L CA -0.811 54.050 54.840 0.036 0.000 0.820 138 L CB 2.079 44.199 42.059 0.103 0.000 1.247 138 L HN 0.349 nan 8.230 nan 0.000 0.416 139 V N 0.886 120.804 119.914 0.007 0.000 2.495 139 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 139 V C 0.353 176.445 176.094 -0.002 0.000 1.031 139 V CA -0.626 61.684 62.300 0.017 0.000 0.871 139 V CB 1.875 33.688 31.823 -0.017 0.000 0.988 139 V HN 0.807 nan 8.190 nan 0.000 0.432 140 T N 3.808 118.413 114.554 0.084 0.000 2.727 140 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 140 T C 0.571 175.264 174.700 -0.011 0.000 0.915 140 T CA 0.288 62.436 62.100 0.081 0.000 1.066 140 T CB 0.063 69.100 68.868 0.280 0.000 0.891 140 T HN 0.928 nan 8.240 nan 0.000 0.516 141 G N 2.662 111.410 108.800 -0.086 0.000 2.583 141 G HA2 0.617 4.577 3.960 -0.000 0.000 0.280 141 G HA3 0.617 4.577 3.960 -0.000 0.000 0.280 141 G C -0.610 174.238 174.900 -0.086 0.000 1.376 141 G CA -0.607 44.429 45.100 -0.107 0.000 1.043 141 G HN 1.015 nan 8.290 nan 0.000 0.538 142 S N -2.691 112.952 115.700 -0.094 0.000 2.570 142 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 142 S C 0.839 175.402 174.600 -0.062 0.000 1.149 142 S CA -0.293 57.876 58.200 -0.052 0.000 0.837 142 S CB 1.493 64.703 63.200 0.016 0.000 1.124 142 S HN 0.516 nan 8.310 nan 0.000 0.465 143 V N 3.253 123.126 119.914 -0.068 0.000 2.469 143 V HA -0.013 4.107 4.120 -0.000 0.000 0.251 143 V C 2.514 178.583 176.094 -0.041 0.000 1.064 143 V CA 2.485 64.728 62.300 -0.095 0.000 1.066 143 V CB -1.071 30.550 31.823 -0.335 0.000 0.667 143 V HN 0.992 nan 8.190 nan 0.000 0.461 144 G N -0.353 108.473 108.800 0.043 0.000 2.708 144 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.210 144 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.210 144 G C 1.342 176.317 174.900 0.125 0.000 1.141 144 G CA 0.691 45.889 45.100 0.162 0.000 0.788 144 G HN 0.604 nan 8.290 nan 0.000 0.531 145 G N 0.045 108.808 108.800 -0.062 0.000 2.887 145 G HA2 0.192 4.152 3.960 -0.000 0.000 0.211 145 G HA3 0.192 4.152 3.960 -0.000 0.000 0.211 145 G C 1.420 175.901 174.900 -0.699 0.000 1.152 145 G CA 0.002 44.968 45.100 -0.222 0.000 0.769 145 G HN 0.414 nan 8.290 nan 0.000 0.541 146 L N -0.392 120.558 121.223 -0.455 0.000 2.575 146 L HA 0.489 4.829 4.340 -0.000 0.000 0.228 146 L C 0.751 177.423 176.870 -0.330 0.000 1.075 146 L CA 0.131 54.699 54.840 -0.454 0.000 0.867 146 L CB 0.022 41.992 42.059 -0.147 0.000 1.097 146 L HN 0.256 nan 8.230 nan 0.000 0.485 147 M N -1.481 118.097 119.600 -0.037 0.000 2.414 147 M HA 0.612 5.092 4.480 -0.000 0.000 0.287 147 M C -0.500 176.003 176.300 0.339 0.000 1.181 147 M CA -0.629 54.709 55.300 0.063 0.000 0.933 147 M CB 1.503 34.028 32.600 -0.125 0.000 1.732 147 M HN -0.119 nan 8.290 nan 0.000 0.486 148 G N 3.167 112.127 108.800 0.268 0.000 2.406 148 G HA2 0.580 4.540 3.960 -0.000 0.000 0.251 148 G HA3 0.580 4.540 3.960 -0.000 0.000 0.251 148 G C -0.904 174.170 174.900 0.290 0.000 1.271 148 G CA -0.648 44.575 45.100 0.204 0.000 0.859 148 G HN 0.706 nan 8.290 nan 0.000 0.540 149 L N 4.075 125.419 121.223 0.201 0.000 2.362 149 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 149 L C -2.005 174.886 176.870 0.034 0.000 0.998 149 L CA -2.243 52.706 54.840 0.181 0.000 0.820 149 L CB 2.630 44.834 42.059 0.240 0.000 1.270 149 L HN 0.364 nan 8.230 nan 0.000 0.415 150 P HA 0.092 nan 4.420 nan 0.000 0.269 150 P C -0.057 177.019 177.300 -0.372 0.000 1.209 150 P CA 0.098 63.063 63.100 -0.226 0.000 0.776 150 P CB 0.474 32.125 31.700 -0.082 0.000 0.876 151 F N -0.198 119.641 119.950 -0.185 0.000 2.871 151 F HA -0.231 4.296 4.527 -0.000 0.000 0.326 151 F C 0.555 176.249 175.800 -0.177 0.000 0.675 151 F CA 1.195 59.054 58.000 -0.235 0.000 1.188 151 F CB -2.789 36.047 39.000 -0.273 0.000 1.567 151 F HN 0.364 nan 8.300 nan 0.000 0.325 152 N N -0.133 118.570 118.700 0.006 0.000 2.351 152 N HA 0.131 4.871 4.740 -0.000 0.000 0.254 152 N C 0.794 176.377 175.510 0.122 0.000 1.241 152 N CA 0.140 53.262 53.050 0.120 0.000 0.883 152 N CB 0.175 38.789 38.487 0.211 0.000 1.202 152 N HN 0.235 nan 8.380 nan 0.000 0.512 153 D N 0.151 120.569 120.400 0.031 0.000 2.126 153 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 153 D C 1.606 177.914 176.300 0.013 0.000 1.001 153 D CA 1.392 55.385 54.000 -0.011 0.000 0.841 153 D CB 0.073 40.846 40.800 -0.045 0.000 0.949 153 D HN 0.106 nan 8.370 nan 0.000 0.446 154 V N 0.562 120.508 119.914 0.052 0.000 2.379 154 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 154 V C 2.239 178.405 176.094 0.120 0.000 1.044 154 V CA 1.120 63.457 62.300 0.062 0.000 1.036 154 V CB -0.775 31.085 31.823 0.061 0.000 0.664 154 V HN 0.128 nan 8.190 nan 0.000 0.453 155 Y N 0.790 121.123 120.300 0.055 0.000 2.128 155 Y HA -0.320 4.229 4.550 -0.000 0.000 0.284 155 Y C 2.597 178.564 175.900 0.112 0.000 1.154 155 Y CA 1.899 60.059 58.100 0.101 0.000 1.149 155 Y CB -0.808 37.737 38.460 0.143 0.000 0.976 155 Y HN 0.233 nan 8.280 nan 0.000 0.505 156 C N 0.474 119.831 119.300 0.094 0.000 2.429 156 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 156 C C 3.076 178.059 174.990 -0.011 0.000 1.262 156 C CA 1.119 60.157 59.018 0.034 0.000 1.733 156 C CB -1.861 25.919 27.740 0.066 0.000 2.010 156 C HN 0.762 nan 8.230 nan 0.000 0.483 157 A N 1.424 124.204 122.820 -0.067 0.000 1.892 157 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 157 A C 2.332 179.917 177.584 0.001 0.000 1.188 157 A CA 2.908 54.904 52.037 -0.068 0.000 0.631 157 A CB -1.060 17.909 19.000 -0.051 0.000 0.822 157 A HN 0.735 nan 8.150 nan 0.000 0.447 158 S N -0.862 114.826 115.700 -0.020 0.000 2.383 158 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 158 S C 1.892 176.458 174.600 -0.056 0.000 1.026 158 S CA 1.374 59.559 58.200 -0.026 0.000 0.981 158 S CB -0.200 62.992 63.200 -0.014 0.000 0.818 158 S HN 0.431 nan 8.310 nan 0.000 0.472 159 K N 0.736 121.054 120.400 -0.136 0.000 2.062 159 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 159 K C 1.707 178.300 176.600 -0.011 0.000 1.051 159 K CA 0.806 57.005 56.287 -0.146 0.000 0.941 159 K CB -0.954 31.355 32.500 -0.319 0.000 0.719 159 K HN 0.450 nan 8.250 nan 0.000 0.440 160 F N 1.653 121.526 119.950 -0.128 0.000 2.161 160 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 160 F C 2.365 178.124 175.800 -0.068 0.000 1.089 160 F CA 1.246 59.195 58.000 -0.084 0.000 1.282 160 F CB -0.637 38.322 39.000 -0.068 0.000 1.010 160 F HN 0.031 nan 8.300 nan 0.000 0.485 161 A N 0.067 122.963 122.820 0.127 0.000 1.877 161 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 161 A C 2.293 179.886 177.584 0.014 0.000 1.186 161 A CA 1.490 53.561 52.037 0.057 0.000 0.620 161 A CB -1.111 17.909 19.000 0.034 0.000 0.822 161 A HN 0.366 nan 8.150 nan 0.000 0.443 162 L N -0.459 120.758 121.223 -0.009 0.000 2.079 162 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 162 L C 2.712 179.553 176.870 -0.048 0.000 1.081 162 L CA 1.424 56.246 54.840 -0.030 0.000 0.752 162 L CB -0.629 41.402 42.059 -0.046 0.000 0.896 162 L HN 0.432 nan 8.230 nan 0.000 0.433 163 E N 0.087 120.244 120.200 -0.072 0.000 2.051 163 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 163 E C 2.166 178.730 176.600 -0.059 0.000 0.991 163 E CA 1.468 57.809 56.400 -0.099 0.000 0.799 163 E CB -0.434 29.164 29.700 -0.170 0.000 0.748 163 E HN 0.538 nan 8.360 nan 0.000 0.449 164 G N 1.553 110.335 108.800 -0.030 0.000 2.418 164 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 164 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 164 G C 1.673 176.566 174.900 -0.012 0.000 1.158 164 G CA 0.830 45.924 45.100 -0.011 0.000 0.771 164 G HN 0.218 nan 8.290 nan 0.000 0.545 165 L N 0.728 121.944 121.223 -0.012 0.000 1.989 165 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 165 L C 2.748 179.607 176.870 -0.018 0.000 1.071 165 L CA 2.024 56.857 54.840 -0.012 0.000 0.749 165 L CB -0.830 41.223 42.059 -0.010 0.000 0.890 165 L HN 0.257 nan 8.230 nan 0.000 0.431 166 C N -0.583 118.701 119.300 -0.026 0.000 2.450 166 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 166 C C 2.642 177.617 174.990 -0.026 0.000 1.335 166 C CA 0.779 59.781 59.018 -0.028 0.000 1.749 166 C CB -0.939 26.778 27.740 -0.038 0.000 1.963 166 C HN 0.662 nan 8.230 nan 0.000 0.501 167 E N 1.212 121.394 120.200 -0.030 0.000 2.072 167 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 167 E C 2.124 178.717 176.600 -0.013 0.000 0.982 167 E CA 1.257 57.642 56.400 -0.025 0.000 0.803 167 E CB 0.065 29.746 29.700 -0.032 0.000 0.755 167 E HN 0.575 nan 8.360 nan 0.000 0.453 168 S N 0.831 116.524 115.700 -0.012 0.000 2.356 168 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 168 S C 1.978 176.573 174.600 -0.009 0.000 1.032 168 S CA 0.875 59.071 58.200 -0.007 0.000 1.005 168 S CB -0.296 62.900 63.200 -0.007 0.000 0.867 168 S HN 0.254 nan 8.310 nan 0.000 0.449 169 L N 1.238 122.451 121.223 -0.017 0.000 2.012 169 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 169 L C 2.843 179.702 176.870 -0.018 0.000 1.073 169 L CA 1.322 56.144 54.840 -0.029 0.000 0.748 169 L CB -0.743 41.296 42.059 -0.034 0.000 0.891 169 L HN 0.354 nan 8.230 nan 0.000 0.431 170 A N -0.461 122.356 122.820 -0.004 0.000 1.917 170 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 170 A C 2.269 179.872 177.584 0.032 0.000 1.182 170 A CA 2.041 54.089 52.037 0.017 0.000 0.633 170 A CB -0.939 18.071 19.000 0.016 0.000 0.819 170 A HN 0.245 nan 8.150 nan 0.000 0.448 171 V N -0.449 119.480 119.914 0.025 0.000 2.490 171 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 171 V C 2.440 178.569 176.094 0.059 0.000 1.061 171 V CA 1.941 64.263 62.300 0.036 0.000 1.064 171 V CB -0.710 31.128 31.823 0.024 0.000 0.670 171 V HN 0.619 nan 8.190 nan 0.000 0.461 172 L N -0.403 120.849 121.223 0.049 0.000 2.102 172 L HA 0.051 4.391 4.340 -0.000 0.000 0.202 172 L C 2.102 179.068 176.870 0.160 0.000 1.076 172 L CA 1.687 56.577 54.840 0.084 0.000 0.761 172 L CB -0.476 41.587 42.059 0.007 0.000 0.921 172 L HN 0.177 nan 8.230 nan 0.000 0.444 173 L N -0.743 120.510 121.223 0.051 0.000 2.265 173 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 173 L C 2.454 179.453 176.870 0.214 0.000 1.117 173 L CA 0.473 55.358 54.840 0.076 0.000 0.782 173 L CB -0.741 41.294 42.059 -0.041 0.000 0.914 173 L HN 0.344 nan 8.230 nan 0.000 0.441 174 L N 1.544 122.861 121.223 0.158 0.000 2.054 174 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 174 L C -0.188 176.753 176.870 0.120 0.000 1.081 174 L CA 2.326 57.243 54.840 0.128 0.000 0.780 174 L CB -1.377 40.742 42.059 0.101 0.000 0.893 174 L HN 0.218 nan 8.230 nan 0.000 0.438 175 P HA -0.038 nan 4.420 nan 0.000 0.255 175 P C 1.017 178.261 177.300 -0.093 0.000 1.248 175 P CA 0.768 63.862 63.100 -0.009 0.000 0.807 175 P CB -0.051 31.589 31.700 -0.099 0.000 1.150 176 F N 0.303 120.228 119.950 -0.042 0.000 2.765 176 F HA 0.350 4.877 4.527 -0.001 0.000 0.302 176 F C 1.879 177.630 175.800 -0.082 0.000 1.111 176 F CA 0.755 58.726 58.000 -0.049 0.000 1.359 176 F CB -0.568 38.406 39.000 -0.043 0.000 1.097 176 F HN 0.039 nan 8.300 nan 0.000 0.577 177 G N 0.626 109.442 108.800 0.027 0.000 2.155 177 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 177 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 177 G C -0.049 174.673 174.900 -0.298 0.000 0.983 177 G CA 0.255 45.283 45.100 -0.120 0.000 0.676 177 G HN 0.169 nan 8.290 nan 0.000 0.528 178 V N 0.857 120.636 119.914 -0.225 0.000 2.394 178 V HA 0.536 4.656 4.120 -0.000 0.000 0.282 178 V C 0.208 176.127 176.094 -0.293 0.000 1.031 178 V CA -0.807 61.366 62.300 -0.212 0.000 0.881 178 V CB 1.264 33.047 31.823 -0.067 0.000 0.982 178 V HN 0.404 nan 8.190 nan 0.000 0.451 179 H N 4.315 123.417 119.070 0.053 0.000 2.476 179 H HA 0.663 5.219 4.556 -0.000 0.000 0.328 179 H C -0.449 174.898 175.328 0.031 0.000 1.073 179 H CA -0.422 55.654 56.048 0.046 0.000 1.229 179 H CB 1.758 31.550 29.762 0.051 0.000 1.432 179 H HN 0.560 nan 8.280 nan 0.000 0.477 180 L N 2.357 123.665 121.223 0.143 0.000 2.346 180 L HA 0.615 4.954 4.340 -0.000 0.000 0.276 180 L C -0.845 176.066 176.870 0.067 0.000 1.006 180 L CA -0.251 54.633 54.840 0.073 0.000 0.817 180 L CB 1.296 43.374 42.059 0.032 0.000 1.272 180 L HN 0.575 nan 8.230 nan 0.000 0.421 181 S N 4.385 120.108 115.700 0.038 0.000 2.546 181 S HA 0.566 5.036 4.470 -0.000 0.000 0.272 181 S C -0.999 173.577 174.600 -0.040 0.000 1.140 181 S CA -0.538 57.681 58.200 0.032 0.000 0.920 181 S CB 1.786 65.050 63.200 0.106 0.000 1.083 181 S HN 0.483 nan 8.310 nan 0.000 0.476 182 L N 3.290 124.464 121.223 -0.081 0.000 2.307 182 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 182 L C -0.770 175.959 176.870 -0.235 0.000 1.051 182 L CA -0.645 54.101 54.840 -0.157 0.000 0.804 182 L CB 0.735 42.687 42.059 -0.180 0.000 1.197 182 L HN 0.475 nan 8.230 nan 0.000 0.431 183 I N 3.388 123.760 120.570 -0.331 0.000 2.359 183 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 183 I C -0.174 175.742 176.117 -0.336 0.000 1.018 183 I CA -0.667 60.360 61.300 -0.454 0.000 1.173 183 I CB 1.210 38.613 38.000 -0.995 0.000 1.326 183 I HN 0.535 nan 8.210 nan 0.000 0.462 184 E N 5.534 125.524 120.200 -0.350 0.000 2.044 184 E HA 0.267 4.617 4.350 -0.000 0.000 0.282 184 E C -0.666 175.876 176.600 -0.098 0.000 1.031 184 E CA -0.230 56.022 56.400 -0.247 0.000 0.824 184 E CB 1.375 30.855 29.700 -0.366 0.000 1.076 184 E HN 0.433 nan 8.360 nan 0.000 0.395 185 C N 2.468 121.727 119.300 -0.068 0.000 2.366 185 C HA 0.715 5.175 4.460 -0.000 0.000 0.345 185 C C 1.324 176.293 174.990 -0.035 0.000 1.209 185 C CA -0.660 58.340 59.018 -0.030 0.000 2.050 185 C CB 0.994 28.712 27.740 -0.037 0.000 2.359 185 C HN 0.851 nan 8.230 nan 0.000 0.527 186 G N 1.830 110.629 108.800 -0.002 0.000 2.695 186 G HA2 0.656 4.616 3.960 -0.000 0.000 0.213 186 G HA3 0.656 4.616 3.960 -0.000 0.000 0.213 186 G C -2.606 172.178 174.900 -0.193 0.000 1.406 186 G CA -0.575 44.494 45.100 -0.051 0.000 1.049 186 G HN 0.626 nan 8.290 nan 0.000 0.573 187 P HA 0.310 nan 4.420 nan 0.000 0.271 187 P C -0.901 176.100 177.300 -0.499 0.000 1.216 187 P CA -0.018 62.635 63.100 -0.744 0.000 0.776 187 P CB 1.540 32.310 31.700 -1.550 0.000 0.881 188 V N 3.330 123.029 119.914 -0.357 0.000 2.638 188 V HA 0.150 4.270 4.120 -0.000 0.000 0.306 188 V C 0.291 176.382 176.094 -0.006 0.000 1.052 188 V CA -0.746 61.450 62.300 -0.172 0.000 0.885 188 V CB 1.358 33.124 31.823 -0.096 0.000 0.999 188 V HN 0.559 nan 8.190 nan 0.000 0.424 189 H N 4.151 123.240 119.070 0.032 0.000 3.362 189 H HA 0.212 4.767 4.556 -0.000 0.000 0.248 189 H C 1.006 176.375 175.328 0.068 0.000 1.276 189 H CA 0.920 57.022 56.048 0.090 0.000 1.520 189 H CB 0.249 30.031 29.762 0.034 0.000 1.624 189 H HN 0.931 nan 8.280 nan 0.000 0.502 190 T N -1.285 113.433 114.554 0.273 0.000 3.252 190 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 190 T C 1.250 176.083 174.700 0.221 0.000 0.897 190 T CA 0.496 62.720 62.100 0.207 0.000 0.905 190 T CB 0.160 69.132 68.868 0.173 0.000 1.202 190 T HN 0.488 nan 8.240 nan 0.000 0.592 191 A N 1.372 124.337 122.820 0.242 0.000 1.282 191 A HA -0.245 4.074 4.320 -0.000 0.000 0.220 191 A C 1.282 178.955 177.584 0.148 0.000 0.471 191 A CA 1.633 53.744 52.037 0.123 0.000 1.097 191 A CB -2.257 16.784 19.000 0.067 0.000 1.470 191 A HN 1.461 nan 8.150 nan 0.000 0.723 192 F N -1.701 118.261 119.950 0.020 0.000 2.286 192 F HA -0.468 4.059 4.527 -0.000 0.000 0.536 192 F C 1.902 177.665 175.800 -0.062 0.000 0.748 192 F CA 4.189 62.198 58.000 0.014 0.000 1.405 192 F CB -1.381 37.677 39.000 0.096 0.000 1.276 192 F HN 0.871 nan 8.300 nan 0.000 0.243 193 M N 0.966 120.564 119.600 -0.004 0.000 2.192 193 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 193 M C 0.775 176.941 176.300 -0.223 0.000 1.071 193 M CA 2.125 57.306 55.300 -0.199 0.000 1.082 193 M CB -0.547 31.816 32.600 -0.395 0.000 1.373 193 M HN 0.365 nan 8.290 nan 0.000 0.408 194 E N 2.468 122.556 120.200 -0.186 0.000 2.585 194 E HA -0.144 4.206 4.350 -0.000 0.000 0.252 194 E C -0.288 176.232 176.600 -0.133 0.000 0.981 194 E CA 0.444 56.758 56.400 -0.143 0.000 0.943 194 E CB 0.351 29.997 29.700 -0.089 0.000 0.923 194 E HN 0.171 nan 8.360 nan 0.000 0.486 195 K N 2.583 122.916 120.400 -0.112 0.000 3.491 195 K HA -0.162 4.157 4.320 -0.000 0.000 0.271 195 K C 0.216 176.753 176.600 -0.105 0.000 0.852 195 K CA 0.816 57.051 56.287 -0.087 0.000 0.651 195 K CB -1.543 30.922 32.500 -0.059 0.000 1.568 195 K HN 0.358 nan 8.250 nan 0.000 0.452 196 V N 0.436 120.265 119.914 -0.141 0.000 3.319 196 V HA 0.280 4.399 4.120 -0.000 0.000 0.317 196 V C 0.007 176.049 176.094 -0.087 0.000 1.411 196 V CA 0.051 62.244 62.300 -0.179 0.000 1.112 196 V CB -0.133 31.465 31.823 -0.374 0.000 1.031 196 V HN 0.362 nan 8.190 nan 0.000 0.448 197 L N -1.796 119.409 121.223 -0.030 0.000 2.323 197 L HA 1.029 5.369 4.340 -0.000 0.000 0.265 197 L C 0.419 177.321 176.870 0.054 0.000 1.012 197 L CA -0.558 54.316 54.840 0.057 0.000 0.820 197 L CB 1.263 43.412 42.059 0.150 0.000 1.334 197 L HN 0.025 nan 8.230 nan 0.000 0.427 198 G N 0.367 109.220 108.800 0.088 0.000 2.621 198 G HA2 0.426 4.386 3.960 -0.000 0.000 0.271 198 G HA3 0.426 4.386 3.960 -0.000 0.000 0.271 198 G C -0.118 174.841 174.900 0.099 0.000 1.236 198 G CA -0.097 45.048 45.100 0.076 0.000 0.958 198 G HN 0.965 nan 8.290 nan 0.000 0.512 199 S N 0.446 116.194 115.700 0.082 0.000 2.576 199 S HA 0.272 4.741 4.470 -0.000 0.000 0.276 199 S C -1.150 173.540 174.600 0.149 0.000 1.339 199 S CA -0.747 57.505 58.200 0.087 0.000 1.039 199 S CB 1.956 65.191 63.200 0.058 0.000 0.902 199 S HN 0.408 nan 8.310 nan 0.000 0.516 200 P HA -0.181 nan 4.420 nan 0.000 0.218 200 P C 1.219 178.650 177.300 0.219 0.000 1.146 200 P CA 1.108 64.415 63.100 0.346 0.000 0.813 200 P CB 0.117 32.037 31.700 0.367 0.000 0.778 201 E N 0.573 120.830 120.200 0.096 0.000 2.107 201 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 201 E C 1.918 178.529 176.600 0.018 0.000 0.982 201 E CA 1.001 57.408 56.400 0.012 0.000 0.809 201 E CB -0.046 29.659 29.700 0.008 0.000 0.756 201 E HN 0.329 nan 8.360 nan 0.000 0.459 202 E N -0.115 120.119 120.200 0.058 0.000 2.051 202 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 202 E C 2.199 178.844 176.600 0.074 0.000 0.991 202 E CA 1.410 57.842 56.400 0.053 0.000 0.799 202 E CB 0.102 29.838 29.700 0.059 0.000 0.748 202 E HN 0.090 nan 8.360 nan 0.000 0.449 203 V N 1.545 121.549 119.914 0.151 0.000 2.515 203 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 203 V C 2.268 178.473 176.094 0.185 0.000 1.058 203 V CA 1.176 63.599 62.300 0.205 0.000 1.064 203 V CB -0.374 31.670 31.823 0.370 0.000 0.675 203 V HN 0.306 nan 8.190 nan 0.000 0.461 204 L N -0.094 121.149 121.223 0.034 0.000 2.056 204 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 204 L C 2.286 179.078 176.870 -0.131 0.000 1.078 204 L CA 1.730 56.400 54.840 -0.283 0.000 0.749 204 L CB -0.423 41.237 42.059 -0.664 0.000 0.901 204 L HN 0.351 nan 8.230 nan 0.000 0.433 205 D N -0.133 120.224 120.400 -0.072 0.000 2.218 205 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 205 D C 1.867 178.158 176.300 -0.014 0.000 0.976 205 D CA 1.058 55.033 54.000 -0.042 0.000 0.853 205 D CB 0.019 40.804 40.800 -0.024 0.000 0.939 205 D HN 0.259 nan 8.370 nan 0.000 0.481 206 R N -0.838 119.668 120.500 0.010 0.000 2.359 206 R HA 0.184 4.524 4.340 -0.000 0.000 0.231 206 R C 0.324 176.646 176.300 0.037 0.000 0.913 206 R CA 0.115 56.228 56.100 0.022 0.000 1.075 206 R CB 0.824 31.138 30.300 0.024 0.000 1.087 206 R HN -0.059 nan 8.270 nan 0.000 0.515 207 T N -0.095 114.489 114.554 0.051 0.000 2.816 207 T HA 0.082 4.431 4.350 -0.000 0.000 0.299 207 T C -1.638 173.109 174.700 0.078 0.000 1.230 207 T CA -0.992 61.158 62.100 0.083 0.000 1.007 207 T CB 1.424 70.371 68.868 0.133 0.000 1.289 207 T HN 0.203 nan 8.240 nan 0.000 0.508 208 D N 1.732 122.193 120.400 0.102 0.000 2.357 208 D HA 0.075 4.715 4.640 -0.000 0.000 0.242 208 D C 1.414 177.761 176.300 0.078 0.000 1.153 208 D CA -0.546 53.506 54.000 0.086 0.000 0.918 208 D CB 0.987 41.870 40.800 0.137 0.000 1.181 208 D HN 0.370 nan 8.370 nan 0.000 0.435 209 I N 0.761 121.293 120.570 -0.064 0.000 2.264 209 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 209 I C 2.137 178.195 176.117 -0.099 0.000 1.111 209 I CA 1.534 62.753 61.300 -0.134 0.000 1.382 209 I CB -0.494 37.322 38.000 -0.307 0.000 1.060 209 I HN 0.399 nan 8.210 nan 0.000 0.418 210 H N -0.822 118.351 119.070 0.172 0.000 2.395 210 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 210 H C 2.148 177.624 175.328 0.246 0.000 1.070 210 H CA 1.820 57.972 56.048 0.175 0.000 1.356 210 H CB -0.893 28.924 29.762 0.091 0.000 1.401 210 H HN 0.316 nan 8.280 nan 0.000 0.524 211 T N 1.514 116.262 114.554 0.323 0.000 2.821 211 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 211 T C 1.810 176.734 174.700 0.373 0.000 1.046 211 T CA 0.811 63.119 62.100 0.347 0.000 1.139 211 T CB -0.490 68.552 68.868 0.290 0.000 0.871 211 T HN 0.181 nan 8.240 nan 0.000 0.454 212 F N 1.419 121.486 119.950 0.195 0.000 2.161 212 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 212 F C 2.305 178.253 175.800 0.246 0.000 1.089 212 F CA 1.649 59.766 58.000 0.196 0.000 1.282 212 F CB -0.371 38.702 39.000 0.122 0.000 1.010 212 F HN 0.268 nan 8.300 nan 0.000 0.485 213 H N 0.066 119.246 119.070 0.183 0.000 2.326 213 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 213 H C 2.401 177.821 175.328 0.153 0.000 1.081 213 H CA 1.829 57.938 56.048 0.103 0.000 1.334 213 H CB -0.085 29.752 29.762 0.125 0.000 1.385 213 H HN -0.074 nan 8.280 nan 0.000 0.504 214 R N -0.229 120.443 120.500 0.286 0.000 2.091 214 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 214 R C 2.252 178.841 176.300 0.481 0.000 1.136 214 R CA 1.191 57.524 56.100 0.388 0.000 0.959 214 R CB -1.237 29.294 30.300 0.385 0.000 0.856 214 R HN 0.367 nan 8.270 nan 0.000 0.437 215 F N 1.018 120.848 119.950 -0.199 0.000 2.065 215 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 215 F C 2.305 177.911 175.800 -0.323 0.000 1.112 215 F CA 1.267 58.754 58.000 -0.856 0.000 1.212 215 F CB -1.127 37.306 39.000 -0.944 0.000 0.975 215 F HN 0.035 nan 8.300 nan 0.000 0.476 216 Y N 1.272 121.280 120.300 -0.487 0.000 2.128 216 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 216 Y C 2.576 178.298 175.900 -0.296 0.000 1.154 216 Y CA 2.467 60.268 58.100 -0.497 0.000 1.149 216 Y CB -0.836 37.346 38.460 -0.463 0.000 0.976 216 Y HN 0.268 nan 8.280 nan 0.000 0.505 217 Q N -1.473 118.390 119.800 0.105 0.000 2.096 217 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 217 Q C 2.129 178.155 176.000 0.045 0.000 0.982 217 Q CA 2.026 57.906 55.803 0.128 0.000 0.850 217 Q CB -0.635 28.264 28.738 0.269 0.000 0.901 217 Q HN 0.725 nan 8.270 nan 0.000 0.422 218 Y N 1.210 121.550 120.300 0.067 0.000 2.181 218 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 218 Y C 1.796 177.660 175.900 -0.061 0.000 1.146 218 Y CA 1.289 59.413 58.100 0.041 0.000 1.164 218 Y CB -0.224 38.439 38.460 0.339 0.000 0.982 218 Y HN 0.004 nan 8.280 nan 0.000 0.515 219 L N -0.179 120.800 121.223 -0.407 0.000 2.083 219 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 219 L C 2.799 179.358 176.870 -0.519 0.000 1.083 219 L CA 1.133 55.637 54.840 -0.561 0.000 0.752 219 L CB -0.971 40.676 42.059 -0.687 0.000 0.899 219 L HN 0.384 nan 8.230 nan 0.000 0.433 220 A N -0.446 122.084 122.820 -0.484 0.000 1.898 220 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 220 A C 2.119 179.562 177.584 -0.235 0.000 1.181 220 A CA 1.893 53.715 52.037 -0.358 0.000 0.620 220 A CB -0.792 18.040 19.000 -0.281 0.000 0.819 220 A HN 0.540 nan 8.150 nan 0.000 0.442 221 H N 1.134 120.019 119.070 -0.309 0.000 2.321 221 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 221 H C 2.349 177.518 175.328 -0.264 0.000 1.087 221 H CA 2.516 58.410 56.048 -0.257 0.000 1.319 221 H CB -0.228 29.369 29.762 -0.275 0.000 1.379 221 H HN 0.498 nan 8.280 nan 0.000 0.501 222 S N 0.236 115.588 115.700 -0.581 0.000 2.382 222 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 222 S C 1.997 176.460 174.600 -0.228 0.000 1.027 222 S CA 1.218 59.139 58.200 -0.464 0.000 0.991 222 S CB -0.200 62.686 63.200 -0.524 0.000 0.823 222 S HN 0.471 nan 8.310 nan 0.000 0.469 223 K N 0.492 120.725 120.400 -0.278 0.000 2.147 223 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 223 K C 2.472 179.013 176.600 -0.097 0.000 1.049 223 K CA 1.384 57.553 56.287 -0.196 0.000 0.936 223 K CB -0.182 32.180 32.500 -0.231 0.000 0.722 223 K HN 0.268 nan 8.250 nan 0.000 0.446 224 Q N 0.606 120.321 119.800 -0.142 0.000 2.137 224 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 224 Q C 1.895 177.848 176.000 -0.077 0.000 0.960 224 Q CA 0.905 56.651 55.803 -0.095 0.000 0.847 224 Q CB 0.038 28.717 28.738 -0.098 0.000 0.915 224 Q HN 0.030 nan 8.270 nan 0.000 0.448 225 V N 0.182 120.008 119.914 -0.147 0.000 2.343 225 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 225 V C 1.755 177.864 176.094 0.025 0.000 1.051 225 V CA 1.587 63.835 62.300 -0.087 0.000 1.036 225 V CB -0.538 31.191 31.823 -0.157 0.000 0.654 225 V HN 0.289 nan 8.190 nan 0.000 0.451 226 F N 0.377 120.257 119.950 -0.116 0.000 2.075 226 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 226 F C 2.608 178.363 175.800 -0.075 0.000 1.113 226 F CA 1.873 59.819 58.000 -0.091 0.000 1.218 226 F CB -0.482 38.476 39.000 -0.071 0.000 0.984 226 F HN -0.054 nan 8.300 nan 0.000 0.472 227 R N 0.199 120.798 120.500 0.165 0.000 2.119 227 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 227 R C 2.042 178.375 176.300 0.055 0.000 1.146 227 R CA 2.097 58.261 56.100 0.107 0.000 0.962 227 R CB -0.454 29.877 30.300 0.052 0.000 0.863 227 R HN 0.535 nan 8.270 nan 0.000 0.442 228 E N -1.595 118.612 120.200 0.012 0.000 2.447 228 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 228 E C 0.981 177.551 176.600 -0.050 0.000 1.028 228 E CA 0.679 57.069 56.400 -0.016 0.000 0.876 228 E CB 0.633 30.317 29.700 -0.027 0.000 0.885 228 E HN 0.274 nan 8.360 nan 0.000 0.500 229 A N 0.900 123.675 122.820 -0.075 0.000 2.427 229 A HA 0.592 4.912 4.320 -0.000 0.000 0.225 229 A C 1.016 178.495 177.584 -0.176 0.000 1.257 229 A CA 0.149 52.117 52.037 -0.114 0.000 0.985 229 A CB 0.434 19.379 19.000 -0.092 0.000 1.136 229 A HN 0.258 nan 8.150 nan 0.000 0.538 230 A N 0.660 123.310 122.820 -0.284 0.000 2.520 230 A HA 0.441 4.761 4.320 -0.000 0.000 0.245 230 A C 0.193 177.537 177.584 -0.400 0.000 1.072 230 A CA 0.301 52.041 52.037 -0.493 0.000 0.761 230 A CB -0.085 18.437 19.000 -0.796 0.000 1.004 230 A HN 0.581 nan 8.150 nan 0.000 0.499 231 Q N 1.323 120.952 119.800 -0.283 0.000 2.214 231 Q HA 0.222 4.562 4.340 -0.000 0.000 0.251 231 Q C -0.504 175.454 176.000 -0.071 0.000 0.936 231 Q CA -0.536 55.189 55.803 -0.131 0.000 0.894 231 Q CB 1.155 29.844 28.738 -0.082 0.000 1.252 231 Q HN 0.879 nan 8.270 nan 0.000 0.448 232 N N 2.575 121.276 118.700 0.002 0.000 2.518 232 N HA 0.024 4.764 4.740 -0.000 0.000 0.266 232 N C -1.749 173.711 175.510 -0.084 0.000 1.196 232 N CA -1.033 52.020 53.050 0.004 0.000 0.947 232 N CB 0.678 39.165 38.487 -0.001 0.000 1.098 232 N HN 0.392 nan 8.380 nan 0.000 0.450 233 P HA -0.125 nan 4.420 nan 0.000 0.225 233 P C 0.340 177.529 177.300 -0.185 0.000 1.148 233 P CA 1.149 64.085 63.100 -0.273 0.000 0.779 233 P CB 0.397 31.694 31.700 -0.671 0.000 0.780 234 E N 0.362 120.473 120.200 -0.147 0.000 2.106 234 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 234 E C 2.149 178.738 176.600 -0.019 0.000 0.984 234 E CA 1.020 57.391 56.400 -0.047 0.000 0.806 234 E CB -0.541 29.148 29.700 -0.019 0.000 0.750 234 E HN 0.389 nan 8.360 nan 0.000 0.458 235 E N -0.238 119.950 120.200 -0.020 0.000 2.158 235 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 235 E C 1.797 178.407 176.600 0.016 0.000 0.982 235 E CA 0.652 57.051 56.400 -0.002 0.000 0.823 235 E CB 0.274 29.971 29.700 -0.005 0.000 0.766 235 E HN 0.076 nan 8.360 nan 0.000 0.468 236 V N 0.986 120.911 119.914 0.018 0.000 2.379 236 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 236 V C 2.372 178.571 176.094 0.175 0.000 1.044 236 V CA 1.621 63.965 62.300 0.072 0.000 1.036 236 V CB -0.411 31.447 31.823 0.058 0.000 0.664 236 V HN 0.377 nan 8.190 nan 0.000 0.453 237 A N -0.335 122.543 122.820 0.098 0.000 1.972 237 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 237 A C 2.124 179.768 177.584 0.100 0.000 1.169 237 A CA 1.931 54.013 52.037 0.075 0.000 0.635 237 A CB -0.447 18.531 19.000 -0.037 0.000 0.810 237 A HN 0.506 nan 8.150 nan 0.000 0.446 238 E N -0.260 119.973 120.200 0.056 0.000 2.204 238 E HA -0.069 4.280 4.350 -0.000 0.000 0.194 238 E C 1.787 178.399 176.600 0.021 0.000 0.989 238 E CA 1.008 57.424 56.400 0.027 0.000 0.824 238 E CB -0.300 29.408 29.700 0.013 0.000 0.756 238 E HN 0.301 nan 8.360 nan 0.000 0.477 239 V N 0.106 120.041 119.914 0.034 0.000 2.427 239 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 239 V C 1.720 177.721 176.094 -0.155 0.000 1.051 239 V CA 1.419 63.683 62.300 -0.059 0.000 1.048 239 V CB -0.552 31.232 31.823 -0.066 0.000 0.666 239 V HN 0.251 nan 8.190 nan 0.000 0.456 240 F N -0.448 119.401 119.950 -0.168 0.000 2.216 240 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 240 F C 2.004 177.672 175.800 -0.221 0.000 1.085 240 F CA 1.384 59.264 58.000 -0.201 0.000 1.326 240 F CB -0.446 38.457 39.000 -0.162 0.000 1.027 240 F HN 0.086 nan 8.300 nan 0.000 0.497 241 L N -0.995 120.231 121.223 0.005 0.000 2.179 241 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 241 L C 2.322 179.142 176.870 -0.084 0.000 1.096 241 L CA 1.329 56.136 54.840 -0.055 0.000 0.779 241 L CB -0.874 41.158 42.059 -0.046 0.000 0.922 241 L HN 0.026 nan 8.230 nan 0.000 0.443 242 T N -0.623 113.856 114.554 -0.126 0.000 2.777 242 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 242 T C 1.980 176.502 174.700 -0.297 0.000 1.040 242 T CA 1.271 63.280 62.100 -0.152 0.000 1.141 242 T CB -0.235 68.556 68.868 -0.128 0.000 0.868 242 T HN 0.427 nan 8.240 nan 0.000 0.444 243 A N 1.936 124.424 122.820 -0.554 0.000 1.877 243 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 243 A C 2.245 179.641 177.584 -0.313 0.000 1.186 243 A CA 1.653 53.212 52.037 -0.797 0.000 0.620 243 A CB -0.752 17.638 19.000 -1.016 0.000 0.822 243 A HN 0.579 nan 8.150 nan 0.000 0.443 244 L N -2.337 118.780 121.223 -0.176 0.000 2.376 244 L HA 0.085 4.424 4.340 -0.000 0.000 0.219 244 L C 1.870 178.741 176.870 0.002 0.000 1.133 244 L CA 1.604 56.414 54.840 -0.049 0.000 0.816 244 L CB -0.288 41.768 42.059 -0.005 0.000 0.933 244 L HN 0.196 nan 8.230 nan 0.000 0.449 245 R N 0.716 121.205 120.500 -0.018 0.000 2.254 245 R HA 0.386 4.726 4.340 -0.000 0.000 0.195 245 R C 0.880 177.178 176.300 -0.003 0.000 0.957 245 R CA 0.397 56.506 56.100 0.016 0.000 1.024 245 R CB 0.034 30.348 30.300 0.023 0.000 0.952 245 R HN 0.435 nan 8.270 nan 0.000 0.484 246 A N 3.098 125.899 122.820 -0.032 0.000 2.522 246 A HA 0.109 4.429 4.320 -0.000 0.000 0.256 246 A C -1.443 176.121 177.584 -0.035 0.000 1.086 246 A CA -1.025 51.004 52.037 -0.014 0.000 0.763 246 A CB 0.155 19.169 19.000 0.023 0.000 1.024 246 A HN 0.041 nan 8.150 nan 0.000 0.502 247 P HA -0.063 nan 4.420 nan 0.000 0.222 247 P C 0.097 177.347 177.300 -0.084 0.000 1.147 247 P CA 1.285 64.370 63.100 -0.026 0.000 0.790 247 P CB 0.293 31.993 31.700 -0.000 0.000 0.780 248 K N 0.336 120.675 120.400 -0.101 0.000 2.701 248 K HA 0.357 4.677 4.320 -0.000 0.000 0.212 248 K C -2.783 173.746 176.600 -0.120 0.000 1.035 248 K CA -1.793 54.402 56.287 -0.153 0.000 1.048 248 K CB 1.540 34.008 32.500 -0.054 0.000 1.234 248 K HN 0.027 nan 8.250 nan 0.000 0.540 249 P HA 0.118 nan 4.420 nan 0.000 0.275 249 P C 0.089 177.402 177.300 0.023 0.000 1.227 249 P CA -0.125 62.987 63.100 0.020 0.000 0.781 249 P CB 0.625 32.316 31.700 -0.014 0.000 0.906 250 T N -0.244 114.314 114.554 0.006 0.000 2.824 250 T HA 0.159 4.509 4.350 -0.000 0.000 0.277 250 T C 0.947 175.594 174.700 -0.088 0.000 0.975 250 T CA -0.705 61.318 62.100 -0.129 0.000 0.966 250 T CB 0.383 69.057 68.868 -0.323 0.000 1.054 250 T HN 0.194 nan 8.240 nan 0.000 0.533 251 L N -0.610 120.554 121.223 -0.099 0.000 2.291 251 L HA 0.334 4.674 4.340 -0.000 0.000 0.214 251 L C 0.991 177.779 176.870 -0.137 0.000 1.120 251 L CA 1.341 56.139 54.840 -0.071 0.000 0.799 251 L CB -0.553 41.471 42.059 -0.058 0.000 0.925 251 L HN 0.619 nan 8.230 nan 0.000 0.446 252 R N -1.288 119.049 120.500 -0.272 0.000 2.564 252 R HA 0.389 4.729 4.340 -0.000 0.000 0.284 252 R C -1.798 174.104 176.300 -0.664 0.000 1.031 252 R CA -0.623 55.235 56.100 -0.403 0.000 0.904 252 R CB 1.499 31.572 30.300 -0.379 0.000 1.199 252 R HN -0.048 nan 8.270 nan 0.000 0.443 253 Y N 2.467 122.464 120.300 -0.506 0.000 2.429 253 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 253 Y C -0.615 174.897 175.900 -0.647 0.000 1.004 253 Y CA -0.574 57.286 58.100 -0.400 0.000 1.075 253 Y CB 1.586 39.875 38.460 -0.285 0.000 1.214 253 Y HN 0.380 nan 8.280 nan 0.000 0.455 254 F N 0.156 120.115 119.950 0.015 0.000 2.482 254 F HA 0.267 4.794 4.527 -0.000 0.000 0.331 254 F C 1.151 176.958 175.800 0.012 0.000 1.115 254 F CA -0.933 57.065 58.000 -0.004 0.000 0.955 254 F CB 2.039 41.030 39.000 -0.015 0.000 1.136 254 F HN 0.546 nan 8.300 nan 0.000 0.452 255 T N -2.310 112.314 114.554 0.117 0.000 3.118 255 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 255 T C 0.495 175.248 174.700 0.088 0.000 1.139 255 T CA 0.710 62.854 62.100 0.073 0.000 1.085 255 T CB -0.173 68.710 68.868 0.025 0.000 0.934 255 T HN 0.627 nan 8.240 nan 0.000 0.518 256 T N -0.542 114.095 114.554 0.137 0.000 2.886 256 T HA 0.286 4.636 4.350 -0.000 0.000 0.330 256 T C -0.601 174.138 174.700 0.065 0.000 1.488 256 T CA -0.635 61.511 62.100 0.075 0.000 1.054 256 T CB 2.005 70.906 68.868 0.055 0.000 1.348 256 T HN 0.050 nan 8.240 nan 0.000 0.489 257 E N 1.396 121.578 120.200 -0.030 0.000 2.472 257 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 257 E C 1.849 178.359 176.600 -0.150 0.000 1.033 257 E CA -0.215 56.134 56.400 -0.085 0.000 0.886 257 E CB 0.172 29.820 29.700 -0.088 0.000 0.944 257 E HN 0.549 nan 8.360 nan 0.000 0.492 258 R N -0.297 120.054 120.500 -0.249 0.000 2.154 258 R HA -0.156 4.184 4.340 -0.000 0.000 0.248 258 R C 0.805 176.722 176.300 -0.638 0.000 1.155 258 R CA 1.421 57.209 56.100 -0.518 0.000 0.979 258 R CB -0.026 29.786 30.300 -0.813 0.000 0.869 258 R HN 0.104 nan 8.270 nan 0.000 0.452 259 F N -1.273 118.658 119.950 -0.032 0.000 2.678 259 F HA 0.124 4.651 4.527 -0.000 0.000 0.305 259 F C 1.205 176.980 175.800 -0.042 0.000 1.090 259 F CA -0.426 57.566 58.000 -0.012 0.000 1.272 259 F CB 0.232 39.245 39.000 0.022 0.000 1.060 259 F HN -0.086 nan 8.300 nan 0.000 0.576 260 L N 1.785 123.009 121.223 0.002 0.000 2.079 260 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 260 L C -0.049 176.794 176.870 -0.044 0.000 1.081 260 L CA 1.966 56.750 54.840 -0.093 0.000 0.752 260 L CB -1.914 40.021 42.059 -0.207 0.000 0.896 260 L HN -0.027 nan 8.230 nan 0.000 0.433 261 P HA -0.183 nan 4.420 nan 0.000 0.217 261 P C 1.987 179.318 177.300 0.053 0.000 1.150 261 P CA 1.108 64.208 63.100 -0.000 0.000 0.832 261 P CB 0.106 31.800 31.700 -0.011 0.000 0.787 262 L N -0.305 120.981 121.223 0.106 0.000 2.109 262 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 262 L C 2.447 179.443 176.870 0.209 0.000 1.086 262 L CA 1.359 56.313 54.840 0.191 0.000 0.760 262 L CB -1.648 40.569 42.059 0.264 0.000 0.910 262 L HN -0.124 nan 8.230 nan 0.000 0.437 263 L N -1.246 120.052 121.223 0.126 0.000 2.201 263 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 263 L C 2.558 179.437 176.870 0.015 0.000 1.105 263 L CA 0.946 55.812 54.840 0.044 0.000 0.775 263 L CB -0.263 41.787 42.059 -0.014 0.000 0.913 263 L HN 0.259 nan 8.230 nan 0.000 0.440 264 R N 0.126 120.638 120.500 0.020 0.000 2.066 264 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 264 R C 2.266 178.588 176.300 0.037 0.000 1.131 264 R CA 1.947 58.052 56.100 0.007 0.000 0.955 264 R CB -0.705 29.590 30.300 -0.007 0.000 0.851 264 R HN 0.483 nan 8.270 nan 0.000 0.432 265 M N -0.357 119.289 119.600 0.077 0.000 2.358 265 M HA -0.097 4.382 4.480 -0.000 0.000 0.264 265 M C 1.989 178.363 176.300 0.123 0.000 1.064 265 M CA 1.684 57.042 55.300 0.096 0.000 1.093 265 M CB -0.154 32.516 32.600 0.117 0.000 1.401 265 M HN -0.005 nan 8.290 nan 0.000 0.440 266 R N 1.083 121.660 120.500 0.129 0.000 2.073 266 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 266 R C 2.084 178.392 176.300 0.014 0.000 1.120 266 R CA 1.310 57.447 56.100 0.062 0.000 0.967 266 R CB -0.252 29.971 30.300 -0.129 0.000 0.862 266 R HN 0.521 nan 8.270 nan 0.000 0.436 267 L N 0.558 121.782 121.223 0.002 0.000 2.156 267 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 267 L C 1.116 177.989 176.870 0.006 0.000 1.095 267 L CA 0.908 55.743 54.840 -0.008 0.000 0.770 267 L CB -0.243 41.803 42.059 -0.022 0.000 0.914 267 L HN 0.130 nan 8.230 nan 0.000 0.439 268 D N -1.013 119.398 120.400 0.018 0.000 2.340 268 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 268 D C 0.214 176.531 176.300 0.029 0.000 1.039 268 D CA 0.678 54.690 54.000 0.020 0.000 0.866 268 D CB 0.073 40.885 40.800 0.020 0.000 0.913 268 D HN 0.121 nan 8.370 nan 0.000 0.523 269 D N -0.502 119.922 120.400 0.041 0.000 2.363 269 D HA 0.187 4.827 4.640 -0.000 0.000 0.258 269 D C -1.982 174.345 176.300 0.045 0.000 1.259 269 D CA -2.074 51.954 54.000 0.046 0.000 0.921 269 D CB 1.552 42.390 40.800 0.063 0.000 1.201 269 D HN -0.247 nan 8.370 nan 0.000 0.524 270 P HA -0.175 nan 4.420 nan 0.000 0.216 270 P C 1.380 178.699 177.300 0.032 0.000 1.150 270 P CA 1.220 64.336 63.100 0.026 0.000 0.843 270 P CB 0.210 31.921 31.700 0.019 0.000 0.787 271 S N -1.821 113.900 115.700 0.035 0.000 2.474 271 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 271 S C 1.872 176.503 174.600 0.051 0.000 0.997 271 S CA 0.983 59.205 58.200 0.036 0.000 0.949 271 S CB -1.521 61.698 63.200 0.031 0.000 0.766 271 S HN 0.321 nan 8.310 nan 0.000 0.517 272 G N 0.934 109.776 108.800 0.071 0.000 2.184 272 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 272 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 272 G C 1.125 176.102 174.900 0.128 0.000 0.975 272 G CA 1.151 46.319 45.100 0.112 0.000 0.642 272 G HN 1.172 nan 8.290 nan 0.000 0.536 273 S N 0.062 115.813 115.700 0.086 0.000 2.368 273 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 273 S C 1.925 176.570 174.600 0.076 0.000 1.030 273 S CA 1.958 60.199 58.200 0.068 0.000 0.999 273 S CB -0.480 62.745 63.200 0.042 0.000 0.844 273 S HN 0.729 nan 8.310 nan 0.000 0.459 274 N N -0.743 118.011 118.700 0.089 0.000 2.142 274 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 274 N C 1.738 177.309 175.510 0.101 0.000 1.023 274 N CA 1.504 54.604 53.050 0.084 0.000 0.852 274 N CB -0.327 38.211 38.487 0.085 0.000 0.998 274 N HN 0.577 nan 8.380 nan 0.000 0.424 275 Y N 1.857 122.189 120.300 0.053 0.000 2.200 275 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 275 Y C 2.168 178.115 175.900 0.079 0.000 1.137 275 Y CA 0.992 59.132 58.100 0.066 0.000 1.163 275 Y CB -0.405 38.098 38.460 0.071 0.000 0.988 275 Y HN -0.207 nan 8.280 nan 0.000 0.518 276 V N -0.213 119.753 119.914 0.087 0.000 2.332 276 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 276 V C 2.243 178.331 176.094 -0.011 0.000 1.055 276 V CA 2.506 64.825 62.300 0.033 0.000 1.038 276 V CB -1.048 30.838 31.823 0.105 0.000 0.651 276 V HN 0.510 nan 8.190 nan 0.000 0.450 277 T N 0.077 114.633 114.554 0.004 0.000 2.812 277 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 277 T C 2.059 176.769 174.700 0.016 0.000 1.042 277 T CA 1.437 63.554 62.100 0.029 0.000 1.140 277 T CB -0.374 68.507 68.868 0.022 0.000 0.870 277 T HN 0.560 nan 8.240 nan 0.000 0.445 278 A N 1.283 124.068 122.820 -0.058 0.000 1.902 278 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 278 A C 2.220 179.715 177.584 -0.148 0.000 1.181 278 A CA 1.706 53.694 52.037 -0.082 0.000 0.623 278 A CB -0.600 18.354 19.000 -0.077 0.000 0.818 278 A HN 0.387 nan 8.150 nan 0.000 0.443 279 M N -1.240 118.168 119.600 -0.319 0.000 2.254 279 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 279 M C 1.793 178.001 176.300 -0.155 0.000 1.066 279 M CA 1.969 57.075 55.300 -0.324 0.000 1.123 279 M CB -0.829 31.395 32.600 -0.626 0.000 1.388 279 M HN 0.642 nan 8.290 nan 0.000 0.425 280 H N 0.221 119.240 119.070 -0.085 0.000 2.270 280 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 280 H C 1.868 177.234 175.328 0.064 0.000 1.077 280 H CA 2.905 59.007 56.048 0.090 0.000 1.294 280 H CB -0.089 29.752 29.762 0.132 0.000 1.371 280 H HN 0.382 nan 8.280 nan 0.000 0.491 281 R N 0.610 121.154 120.500 0.073 0.000 2.120 281 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 281 R C 2.068 178.299 176.300 -0.115 0.000 1.123 281 R CA 1.741 57.853 56.100 0.019 0.000 0.975 281 R CB -0.679 29.663 30.300 0.071 0.000 0.866 281 R HN 0.451 nan 8.270 nan 0.000 0.446 282 E N 0.781 120.882 120.200 -0.165 0.000 2.110 282 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 282 E C 1.484 177.748 176.600 -0.559 0.000 0.988 282 E CA 1.624 57.890 56.400 -0.224 0.000 0.804 282 E CB 0.075 29.692 29.700 -0.138 0.000 0.745 282 E HN 0.245 nan 8.360 nan 0.000 0.458 283 V N -0.806 118.685 119.914 -0.705 0.000 2.581 283 V HA 0.024 4.144 4.120 -0.000 0.000 0.240 283 V C 1.186 176.804 176.094 -0.793 0.000 1.054 283 V CA 1.062 62.707 62.300 -1.091 0.000 1.076 283 V CB -0.318 30.852 31.823 -1.089 0.000 0.748 283 V HN 0.193 nan 8.190 nan 0.000 0.474 284 F N 1.020 120.772 119.950 -0.330 0.000 2.664 284 F HA 0.612 5.139 4.527 -0.000 0.000 0.303 284 F C 1.540 177.262 175.800 -0.130 0.000 1.092 284 F CA -0.033 57.827 58.000 -0.232 0.000 1.305 284 F CB -0.765 37.992 39.000 -0.406 0.000 1.054 284 F HN 0.231 nan 8.300 nan 0.000 0.565 285 G N 0.000 108.788 108.800 -0.020 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 285 G CA 0.000 45.123 45.100 0.039 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925