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 1c7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIYDFTTKIS RKNLGSLKWD LMYSQNPEVG NEVVPLSVAD MEFKNPPELI DATA SEQUENCE EGLKKYLDET VLGYTGPTEE YKKTVKKWMK DRHQWDIQTD WIINTAGVVP DATA SEQUENCE AVFNAVREFT KPGDGVIIIT PVYYPFFMAI KNQERKIIEC ELLEKDGYYT DATA SEQUENCE IDFQKLEKLS KDKNNKALLF CSPHNPVGRV WKKDELQKIK DIVLKSDLML DATA SEQUENCE WSDEIHFDLI MPGYEHTVFQ SIDEQLADKT ITFTAPSKTF NIAGMGMSNI DATA SEQUENCE IIKNPDIRER FTKSRDATSG MPFTTLGYKA CEICYKECGK WLDGCIKVID DATA SEQUENCE KNQRIVKDFF EVNHPEIKAP LIEGTYLQWI DFRALKMDHK AMEEFMIHKA DATA SEQUENCE QIFFDEGYIF GDGGIGFERI NLAAPSSVIQ ESLERLNKAL KDLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.909 176.300 -0.652 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 I N 1.506 121.838 120.570 -0.396 0.000 2.371 2 I HA 0.277 4.434 4.170 -0.022 0.000 0.290 2 I C -1.185 174.757 176.117 -0.292 0.000 1.028 2 I CA -0.199 60.896 61.300 -0.342 0.000 1.345 2 I CB 0.284 38.197 38.000 -0.146 0.000 1.407 2 I HN 0.431 nan 8.210 nan 0.000 0.501 3 Y N 3.771 124.022 120.300 -0.082 0.000 2.331 3 Y HA 0.240 4.776 4.550 -0.023 0.000 0.338 3 Y C 0.202 175.820 175.900 -0.471 0.000 0.992 3 Y CA -1.092 56.851 58.100 -0.262 0.000 1.121 3 Y CB 1.361 39.654 38.460 -0.279 0.000 1.184 3 Y HN 0.483 nan 8.280 nan 0.000 0.469 4 D N 3.879 124.087 120.400 -0.320 0.000 2.313 4 D HA 0.180 4.807 4.640 -0.022 0.000 0.239 4 D C -0.625 175.363 176.300 -0.519 0.000 1.142 4 D CA 0.084 53.921 54.000 -0.271 0.000 0.847 4 D CB 0.376 41.135 40.800 -0.068 0.000 1.082 4 D HN 0.563 nan 8.370 nan 0.000 0.480 5 F N 1.238 121.162 119.950 -0.044 0.000 2.825 5 F HA 0.047 4.561 4.527 -0.022 0.000 0.322 5 F C 1.818 177.680 175.800 0.102 0.000 1.127 5 F CA -0.227 57.639 58.000 -0.225 0.000 1.164 5 F CB 1.010 39.710 39.000 -0.501 0.000 1.101 5 F HN 0.343 nan 8.300 nan 0.000 0.529 6 T N -4.492 110.206 114.554 0.241 0.000 2.969 6 T HA 0.083 4.420 4.350 -0.022 0.000 0.250 6 T C 0.848 175.657 174.700 0.182 0.000 1.021 6 T CA 0.179 62.403 62.100 0.206 0.000 1.003 6 T CB -0.152 68.796 68.868 0.132 0.000 1.040 6 T HN -0.141 nan 8.240 nan 0.000 0.492 7 T N 3.608 118.265 114.554 0.173 0.000 2.751 7 T HA 0.221 4.557 4.350 -0.022 0.000 0.290 7 T C -0.043 174.751 174.700 0.156 0.000 0.919 7 T CA -0.258 61.925 62.100 0.139 0.000 1.136 7 T CB 0.613 69.546 68.868 0.108 0.000 0.875 7 T HN 0.352 nan 8.240 nan 0.000 0.532 8 K N 5.670 126.144 120.400 0.124 0.000 2.402 8 K HA 0.191 4.498 4.320 -0.022 0.000 0.285 8 K C 0.339 177.005 176.600 0.110 0.000 1.054 8 K CA -0.257 56.101 56.287 0.119 0.000 1.001 8 K CB 0.036 32.595 32.500 0.099 0.000 0.946 8 K HN 0.665 nan 8.250 nan 0.000 0.473 9 I N -0.346 120.297 120.570 0.121 0.000 3.076 9 I HA 0.475 4.632 4.170 -0.022 0.000 0.313 9 I C -0.407 175.739 176.117 0.048 0.000 1.053 9 I CA -0.912 60.429 61.300 0.069 0.000 1.048 9 I CB 1.965 39.995 38.000 0.050 0.000 1.264 9 I HN 0.418 nan 8.210 nan 0.000 0.498 10 S N 1.125 116.739 115.700 -0.143 0.000 2.594 10 S HA 0.494 4.951 4.470 -0.022 0.000 0.296 10 S C 0.062 174.169 174.600 -0.822 0.000 1.124 10 S CA -0.845 57.077 58.200 -0.463 0.000 1.011 10 S CB 1.217 64.290 63.200 -0.211 0.000 1.016 10 S HN 0.722 nan 8.310 nan 0.000 0.485 11 R N 2.771 122.176 120.500 -1.825 0.000 2.507 11 R HA 0.189 4.515 4.340 -0.022 0.000 0.298 11 R C 0.189 175.918 176.300 -0.952 0.000 0.999 11 R CA -0.346 54.965 56.100 -1.314 0.000 1.082 11 R CB 0.008 29.448 30.300 -1.433 0.000 1.246 11 R HN 0.517 nan 8.270 nan 0.000 0.553 12 K N 2.389 122.333 120.400 -0.759 0.000 2.451 12 K HA -0.058 4.249 4.320 -0.022 0.000 0.280 12 K C -0.112 176.374 176.600 -0.191 0.000 1.020 12 K CA 0.199 56.377 56.287 -0.182 0.000 1.008 12 K CB 0.295 32.786 32.500 -0.014 0.000 0.917 12 K HN 0.120 nan 8.250 nan 0.000 0.478 13 N N 3.235 121.846 118.700 -0.149 0.000 2.714 13 N HA -0.214 4.513 4.740 -0.022 0.000 0.253 13 N C -0.395 175.049 175.510 -0.111 0.000 1.024 13 N CA 0.887 53.859 53.050 -0.130 0.000 0.726 13 N CB -0.866 37.536 38.487 -0.142 0.000 0.908 13 N HN 0.623 nan 8.380 nan 0.000 0.542 14 L N -1.889 119.271 121.223 -0.105 0.000 3.217 14 L HA 0.261 4.588 4.340 -0.022 0.000 0.288 14 L C 1.510 178.346 176.870 -0.057 0.000 1.202 14 L CA 0.496 55.276 54.840 -0.099 0.000 1.027 14 L CB 0.496 42.462 42.059 -0.155 0.000 1.427 14 L HN 0.388 nan 8.230 nan 0.000 0.600 15 G N 0.564 109.348 108.800 -0.026 0.000 2.175 15 G HA2 -0.293 3.654 3.960 -0.022 0.000 0.244 15 G HA3 -0.293 3.654 3.960 -0.022 0.000 0.244 15 G C 0.374 175.294 174.900 0.034 0.000 0.982 15 G CA 0.400 45.502 45.100 0.004 0.000 0.641 15 G HN 0.312 nan 8.290 nan 0.000 0.527 16 S N 0.291 116.016 115.700 0.042 0.000 2.498 16 S HA 0.398 4.855 4.470 -0.022 0.000 0.281 16 S C 1.861 176.556 174.600 0.159 0.000 1.265 16 S CA 0.021 58.284 58.200 0.105 0.000 1.071 16 S CB 0.526 63.803 63.200 0.128 0.000 0.894 16 S HN 0.448 nan 8.310 nan 0.000 0.491 17 L N 5.710 127.014 121.223 0.135 0.000 2.042 17 L HA -0.039 4.288 4.340 -0.022 0.000 0.210 17 L C 2.457 179.414 176.870 0.146 0.000 1.076 17 L CA 2.004 56.919 54.840 0.126 0.000 0.749 17 L CB -0.774 41.351 42.059 0.109 0.000 0.893 17 L HN 0.816 nan 8.230 nan 0.000 0.432 18 K N -1.514 118.993 120.400 0.179 0.000 2.002 18 K HA -0.240 4.067 4.320 -0.022 0.000 0.209 18 K C 2.131 178.777 176.600 0.078 0.000 1.048 18 K CA 1.889 58.255 56.287 0.131 0.000 0.930 18 K CB -0.402 32.188 32.500 0.150 0.000 0.714 18 K HN 0.189 nan 8.250 nan 0.000 0.438 19 W N 1.900 123.197 121.300 -0.004 0.000 2.381 19 W HA -0.108 4.546 4.660 -0.011 0.000 0.301 19 W C 1.890 178.471 176.519 0.103 0.000 1.205 19 W CA 1.058 58.404 57.345 0.002 0.000 1.285 19 W CB -0.466 29.056 29.460 0.104 0.000 1.133 19 W HN 0.236 nan 8.180 nan 0.000 0.521 20 D N -0.268 120.333 120.400 0.335 0.000 2.178 20 D HA -0.148 4.479 4.640 -0.022 0.000 0.201 20 D C 2.113 178.507 176.300 0.156 0.000 0.980 20 D CA 1.077 55.230 54.000 0.255 0.000 0.842 20 D CB -0.702 40.192 40.800 0.156 0.000 0.948 20 D HN 0.075 nan 8.370 nan 0.000 0.472 21 L N 0.404 121.677 121.223 0.082 0.000 2.017 21 L HA -0.088 4.239 4.340 -0.022 0.000 0.208 21 L C 2.244 179.089 176.870 -0.043 0.000 1.073 21 L CA 1.522 56.380 54.840 0.031 0.000 0.745 21 L CB -0.592 41.482 42.059 0.024 0.000 0.894 21 L HN 0.001 nan 8.230 nan 0.000 0.432 22 M N -1.518 117.947 119.600 -0.225 0.000 2.082 22 M HA -0.331 4.136 4.480 -0.022 0.000 0.258 22 M C 2.285 178.330 176.300 -0.426 0.000 1.071 22 M CA 2.325 57.261 55.300 -0.606 0.000 1.103 22 M CB -0.472 31.426 32.600 -1.170 0.000 1.307 22 M HN 0.319 nan 8.290 nan 0.000 0.409 23 Y N -0.236 119.955 120.300 -0.181 0.000 2.274 23 Y HA -0.213 4.327 4.550 -0.017 0.000 0.290 23 Y C 3.064 178.953 175.900 -0.020 0.000 1.145 23 Y CA 1.731 59.785 58.100 -0.078 0.000 1.203 23 Y CB -0.703 37.745 38.460 -0.021 0.000 0.984 23 Y HN 0.473 nan 8.280 nan 0.000 0.533 24 S N -0.184 115.597 115.700 0.134 0.000 2.383 24 S HA -0.220 4.237 4.470 -0.022 0.000 0.227 24 S C 1.839 176.493 174.600 0.090 0.000 1.026 24 S CA 1.468 59.729 58.200 0.102 0.000 0.981 24 S CB -0.161 63.088 63.200 0.083 0.000 0.818 24 S HN 0.559 nan 8.310 nan 0.000 0.472 25 Q N 0.162 120.008 119.800 0.076 0.000 2.137 25 Q HA 0.157 4.483 4.340 -0.022 0.000 0.198 25 Q C 0.263 176.326 176.000 0.105 0.000 0.960 25 Q CA 0.683 56.547 55.803 0.101 0.000 0.847 25 Q CB 0.119 28.935 28.738 0.130 0.000 0.915 25 Q HN 0.410 nan 8.270 nan 0.000 0.448 26 N N -0.428 118.316 118.700 0.073 0.000 2.690 26 N HA 0.165 4.892 4.740 -0.022 0.000 0.255 26 N C -2.510 173.044 175.510 0.074 0.000 1.195 26 N CA -1.806 51.280 53.050 0.059 0.000 0.790 26 N CB 1.364 39.853 38.487 0.004 0.000 1.216 26 N HN -0.187 nan 8.380 nan 0.000 0.528 27 P HA -0.040 nan 4.420 nan 0.000 0.221 27 P C 0.055 177.436 177.300 0.136 0.000 1.145 27 P CA 1.174 64.360 63.100 0.144 0.000 0.795 27 P CB 0.490 32.258 31.700 0.113 0.000 0.775 28 E N -1.185 119.079 120.200 0.106 0.000 2.465 28 E HA 0.063 4.399 4.350 -0.022 0.000 0.191 28 E C 0.389 177.029 176.600 0.066 0.000 1.053 28 E CA -0.236 56.216 56.400 0.087 0.000 0.869 28 E CB -0.560 29.188 29.700 0.080 0.000 0.977 28 E HN 0.012 nan 8.360 nan 0.000 0.483 29 V N 1.201 121.141 119.914 0.043 0.000 2.814 29 V HA 0.126 4.233 4.120 -0.022 0.000 0.307 29 V C 0.878 176.975 176.094 0.005 0.000 1.089 29 V CA 0.502 62.789 62.300 -0.021 0.000 1.212 29 V CB 0.531 32.227 31.823 -0.212 0.000 0.912 29 V HN 0.338 nan 8.190 nan 0.000 0.497 30 G N 4.895 113.689 108.800 -0.009 0.000 2.441 30 G HA2 0.074 4.020 3.960 -0.022 0.000 0.243 30 G HA3 0.074 4.020 3.960 -0.022 0.000 0.243 30 G C 0.948 175.866 174.900 0.030 0.000 1.281 30 G CA 0.165 45.273 45.100 0.014 0.000 0.854 30 G HN 1.056 nan 8.290 nan 0.000 0.560 31 N N 1.314 120.060 118.700 0.076 0.000 2.364 31 N HA -0.166 4.560 4.740 -0.022 0.000 0.183 31 N C 1.463 177.039 175.510 0.109 0.000 1.022 31 N CA 1.499 54.624 53.050 0.124 0.000 0.883 31 N CB 0.023 38.576 38.487 0.110 0.000 0.965 31 N HN 0.659 nan 8.380 nan 0.000 0.438 32 E N 0.996 121.230 120.200 0.057 0.000 2.478 32 E HA 0.027 4.364 4.350 -0.022 0.000 0.194 32 E C 0.171 176.776 176.600 0.009 0.000 1.045 32 E CA -0.201 56.228 56.400 0.048 0.000 0.868 32 E CB -0.381 29.337 29.700 0.030 0.000 0.885 32 E HN 0.112 nan 8.360 nan 0.000 0.505 33 V N 1.732 121.616 119.914 -0.050 0.000 2.715 33 V HA 0.104 4.211 4.120 -0.022 0.000 0.299 33 V C 0.270 176.185 176.094 -0.298 0.000 1.054 33 V CA -0.363 61.846 62.300 -0.152 0.000 1.077 33 V CB 1.531 33.242 31.823 -0.187 0.000 0.972 33 V HN 0.021 nan 8.190 nan 0.000 0.484 34 V N 6.802 126.521 119.914 -0.324 0.000 2.540 34 V HA 0.423 4.530 4.120 -0.022 0.000 0.302 34 V C -2.152 173.612 176.094 -0.549 0.000 1.035 34 V CA -1.638 60.363 62.300 -0.498 0.000 0.873 34 V CB 2.249 33.967 31.823 -0.176 0.000 0.992 34 V HN 0.798 nan 8.190 nan 0.000 0.428 35 P HA 0.289 nan 4.420 nan 0.000 0.275 35 P C -0.588 176.549 177.300 -0.272 0.000 1.227 35 P CA -0.112 62.641 63.100 -0.578 0.000 0.781 35 P CB 1.199 32.421 31.700 -0.797 0.000 0.906 36 L N 1.958 123.113 121.223 -0.113 0.000 3.168 36 L HA 0.139 4.466 4.340 -0.022 0.000 0.277 36 L C 1.428 178.372 176.870 0.124 0.000 1.308 36 L CA -0.084 54.760 54.840 0.006 0.000 0.976 36 L CB 0.071 42.143 42.059 0.021 0.000 1.383 36 L HN 0.407 nan 8.230 nan 0.000 0.572 37 S N -1.849 113.911 115.700 0.101 0.000 2.910 37 S HA 0.219 4.676 4.470 -0.022 0.000 0.167 37 S C 0.768 175.493 174.600 0.209 0.000 0.681 37 S CA -0.248 58.059 58.200 0.178 0.000 0.828 37 S CB 0.049 63.330 63.200 0.136 0.000 0.739 37 S HN -0.046 nan 8.310 nan 0.000 0.611 38 V N 2.972 122.992 119.914 0.177 0.000 2.843 38 V HA 0.252 4.359 4.120 -0.022 0.000 0.305 38 V C 1.007 177.241 176.094 0.233 0.000 1.120 38 V CA 0.406 62.831 62.300 0.208 0.000 1.254 38 V CB 0.124 32.052 31.823 0.176 0.000 0.901 38 V HN 0.778 nan 8.190 nan 0.000 0.503 39 A N 4.378 127.341 122.820 0.237 0.000 3.048 39 A HA 0.449 4.756 4.320 -0.022 0.000 0.264 39 A C 0.128 177.900 177.584 0.313 0.000 1.796 39 A CA -0.179 52.019 52.037 0.268 0.000 1.445 39 A CB -0.902 18.175 19.000 0.128 0.000 1.074 39 A HN 0.960 nan 8.150 nan 0.000 0.621 40 D N -0.129 120.464 120.400 0.322 0.000 2.596 40 D HA 0.459 5.086 4.640 -0.022 0.000 0.234 40 D C -0.436 175.968 176.300 0.174 0.000 1.181 40 D CA -0.704 53.455 54.000 0.265 0.000 0.856 40 D CB 0.511 41.424 40.800 0.188 0.000 1.498 40 D HN 0.170 nan 8.370 nan 0.000 0.446 41 M N 0.592 120.257 119.600 0.109 0.000 2.250 41 M HA 0.221 4.688 4.480 -0.022 0.000 0.344 41 M C 0.350 176.636 176.300 -0.024 0.000 1.150 41 M CA -0.406 54.867 55.300 -0.045 0.000 1.147 41 M CB 1.034 33.697 32.600 0.106 0.000 1.498 41 M HN 0.280 nan 8.290 nan 0.000 0.461 42 E N 2.710 122.762 120.200 -0.246 0.000 2.336 42 E HA 0.301 4.638 4.350 -0.022 0.000 0.214 42 E C -1.134 175.375 176.600 -0.150 0.000 1.144 42 E CA 0.115 56.435 56.400 -0.133 0.000 1.294 42 E CB -0.293 29.326 29.700 -0.134 0.000 1.263 42 E HN 0.448 nan 8.360 nan 0.000 0.439 43 F N 0.265 120.322 119.950 0.178 0.000 2.577 43 F HA 0.360 4.873 4.527 -0.023 0.000 0.318 43 F C 1.040 176.975 175.800 0.225 0.000 1.065 43 F CA -1.353 56.794 58.000 0.244 0.000 0.929 43 F CB 1.496 40.734 39.000 0.396 0.000 1.237 43 F HN -0.383 nan 8.300 nan 0.000 0.468 44 K N 1.480 122.120 120.400 0.400 0.000 2.180 44 K HA 0.186 4.493 4.320 -0.022 0.000 0.251 44 K C -0.171 176.564 176.600 0.225 0.000 1.014 44 K CA -0.279 56.142 56.287 0.223 0.000 0.913 44 K CB 0.416 32.996 32.500 0.133 0.000 1.008 44 K HN 0.580 nan 8.250 nan 0.000 0.490 45 N N 1.492 120.218 118.700 0.044 0.000 2.354 45 N HA 0.170 4.897 4.740 -0.022 0.000 0.246 45 N C -2.356 172.903 175.510 -0.419 0.000 1.285 45 N CA -1.114 51.833 53.050 -0.172 0.000 0.925 45 N CB -0.100 38.295 38.487 -0.153 0.000 1.174 45 N HN 0.162 nan 8.380 nan 0.000 0.478 46 P HA 0.082 nan 4.420 nan 0.000 0.264 46 P C -1.824 175.272 177.300 -0.341 0.000 1.193 46 P CA -0.699 61.820 63.100 -0.969 0.000 0.763 46 P CB 0.187 31.316 31.700 -0.953 0.000 0.810 47 P HA -0.212 nan 4.420 nan 0.000 0.216 47 P C 1.079 178.369 177.300 -0.016 0.000 1.153 47 P CA 1.561 64.663 63.100 0.003 0.000 0.858 47 P CB 0.027 31.807 31.700 0.132 0.000 0.789 48 E N -0.945 119.254 120.200 -0.003 0.000 2.153 48 E HA -0.160 4.177 4.350 -0.022 0.000 0.194 48 E C 1.814 178.367 176.600 -0.077 0.000 0.988 48 E CA 0.674 57.066 56.400 -0.014 0.000 0.811 48 E CB -1.105 28.605 29.700 0.017 0.000 0.746 48 E HN 0.132 nan 8.360 nan 0.000 0.466 49 L N 0.558 121.691 121.223 -0.149 0.000 1.976 49 L HA -0.169 4.158 4.340 -0.022 0.000 0.209 49 L C 1.843 178.643 176.870 -0.116 0.000 1.071 49 L CA 1.641 56.374 54.840 -0.177 0.000 0.746 49 L CB -0.543 41.365 42.059 -0.251 0.000 0.890 49 L HN 0.095 nan 8.230 nan 0.000 0.432 50 I N 0.153 120.663 120.570 -0.100 0.000 2.118 50 I HA -0.263 3.893 4.170 -0.022 0.000 0.241 50 I C 2.563 178.661 176.117 -0.033 0.000 1.070 50 I CA 1.350 62.614 61.300 -0.060 0.000 1.327 50 I CB -1.689 36.282 38.000 -0.049 0.000 1.034 50 I HN 0.358 nan 8.210 nan 0.000 0.405 51 E N 0.919 121.105 120.200 -0.024 0.000 2.085 51 E HA -0.175 4.161 4.350 -0.022 0.000 0.194 51 E C 2.345 178.946 176.600 0.002 0.000 0.994 51 E CA 1.467 57.864 56.400 -0.005 0.000 0.801 51 E CB -0.914 28.787 29.700 0.002 0.000 0.743 51 E HN 0.563 nan 8.360 nan 0.000 0.453 52 G N 1.103 109.894 108.800 -0.014 0.000 2.422 52 G HA2 -0.207 3.740 3.960 -0.022 0.000 0.218 52 G HA3 -0.207 3.740 3.960 -0.022 0.000 0.218 52 G C 1.759 176.672 174.900 0.022 0.000 1.146 52 G CA 0.691 45.786 45.100 -0.007 0.000 0.769 52 G HN 0.192 nan 8.290 nan 0.000 0.547 53 L N -0.105 121.118 121.223 -0.001 0.000 2.109 53 L HA 0.003 4.329 4.340 -0.022 0.000 0.207 53 L C 2.952 179.877 176.870 0.092 0.000 1.086 53 L CA 1.065 55.930 54.840 0.042 0.000 0.760 53 L CB -0.267 41.788 42.059 -0.006 0.000 0.910 53 L HN 0.147 nan 8.230 nan 0.000 0.437 54 K N 0.407 120.835 120.400 0.046 0.000 2.026 54 K HA -0.232 4.075 4.320 -0.022 0.000 0.208 54 K C 2.157 178.787 176.600 0.050 0.000 1.048 54 K CA 1.376 57.686 56.287 0.038 0.000 0.929 54 K CB -0.178 32.331 32.500 0.016 0.000 0.713 54 K HN 0.172 nan 8.250 nan 0.000 0.439 55 K N 0.516 120.952 120.400 0.060 0.000 2.097 55 K HA -0.206 4.100 4.320 -0.022 0.000 0.206 55 K C 2.068 178.726 176.600 0.095 0.000 1.049 55 K CA 1.272 57.596 56.287 0.062 0.000 0.933 55 K CB -0.165 32.371 32.500 0.061 0.000 0.717 55 K HN 0.162 nan 8.250 nan 0.000 0.442 56 Y N 1.063 121.357 120.300 -0.010 0.000 2.200 56 Y HA -0.151 4.384 4.550 -0.025 0.000 0.290 56 Y C 1.781 177.676 175.900 -0.007 0.000 1.137 56 Y CA 1.219 59.315 58.100 -0.006 0.000 1.163 56 Y CB 0.062 38.519 38.460 -0.006 0.000 0.988 56 Y HN 0.001 nan 8.280 nan 0.000 0.518 57 L N -0.064 121.174 121.223 0.024 0.000 2.187 57 L HA -0.258 4.069 4.340 -0.022 0.000 0.213 57 L C 1.286 178.095 176.870 -0.101 0.000 1.100 57 L CA 1.286 56.093 54.840 -0.056 0.000 0.765 57 L CB -0.379 41.681 42.059 0.001 0.000 0.904 57 L HN 0.266 nan 8.230 nan 0.000 0.437 58 D N -0.356 119.998 120.400 -0.076 0.000 2.340 58 D HA -0.051 4.576 4.640 -0.022 0.000 0.220 58 D C 1.198 177.439 176.300 -0.099 0.000 1.039 58 D CA 0.595 54.552 54.000 -0.070 0.000 0.866 58 D CB 0.333 41.112 40.800 -0.036 0.000 0.913 58 D HN 0.543 nan 8.370 nan 0.000 0.523 59 E N -0.767 119.329 120.200 -0.173 0.000 2.601 59 E HA 0.095 4.432 4.350 -0.022 0.000 0.219 59 E C 0.499 176.939 176.600 -0.266 0.000 0.964 59 E CA -0.009 56.281 56.400 -0.182 0.000 1.050 59 E CB 1.381 30.994 29.700 -0.145 0.000 1.068 59 E HN -0.135 nan 8.360 nan 0.000 0.496 60 T N 0.240 114.577 114.554 -0.362 0.000 2.864 60 T HA 0.427 4.763 4.350 -0.022 0.000 0.299 60 T C -1.336 173.236 174.700 -0.213 0.000 1.166 60 T CA -0.604 61.292 62.100 -0.341 0.000 1.007 60 T CB 1.915 70.406 68.868 -0.628 0.000 1.219 60 T HN -0.143 nan 8.240 nan 0.000 0.506 61 V N 4.087 123.918 119.914 -0.138 0.000 2.532 61 V HA 0.412 4.519 4.120 -0.022 0.000 0.295 61 V C 0.699 176.751 176.094 -0.070 0.000 1.041 61 V CA -0.621 61.625 62.300 -0.090 0.000 0.926 61 V CB 1.533 33.316 31.823 -0.066 0.000 0.992 61 V HN 0.786 nan 8.190 nan 0.000 0.457 62 L N 4.659 125.844 121.223 -0.062 0.000 2.922 62 L HA 0.300 4.627 4.340 -0.022 0.000 0.244 62 L C 1.175 177.993 176.870 -0.087 0.000 1.324 62 L CA 0.087 54.898 54.840 -0.047 0.000 1.172 62 L CB -0.871 41.162 42.059 -0.042 0.000 1.545 62 L HN 0.827 nan 8.230 nan 0.000 0.438 63 G N -1.777 106.967 108.800 -0.093 0.000 2.583 63 G HA2 0.256 4.203 3.960 -0.022 0.000 0.280 63 G HA3 0.256 4.203 3.960 -0.022 0.000 0.280 63 G C -0.908 173.887 174.900 -0.176 0.000 1.376 63 G CA -0.620 44.368 45.100 -0.187 0.000 1.043 63 G HN 0.029 nan 8.290 nan 0.000 0.538 64 Y N 0.666 120.924 120.300 -0.069 0.000 2.804 64 Y HA 0.216 4.755 4.550 -0.018 0.000 0.338 64 Y C 1.127 177.060 175.900 0.055 0.000 1.252 64 Y CA 0.497 58.543 58.100 -0.091 0.000 1.576 64 Y CB -0.180 38.103 38.460 -0.295 0.000 1.223 64 Y HN 0.145 nan 8.280 nan 0.000 0.536 65 T N 2.480 117.228 114.554 0.323 0.000 2.887 65 T HA 0.765 5.102 4.350 -0.022 0.000 0.288 65 T C 0.335 175.173 174.700 0.230 0.000 1.021 65 T CA -0.674 61.567 62.100 0.236 0.000 1.000 65 T CB 1.892 70.890 68.868 0.217 0.000 1.034 65 T HN 0.789 nan 8.240 nan 0.000 0.467 66 G N 1.601 110.357 108.800 -0.073 0.000 2.816 66 G HA2 0.803 4.750 3.960 -0.022 0.000 0.288 66 G HA3 0.803 4.750 3.960 -0.022 0.000 0.288 66 G C -2.988 171.362 174.900 -0.917 0.000 1.334 66 G CA -1.691 43.194 45.100 -0.359 0.000 0.978 66 G HN 0.537 nan 8.290 nan 0.000 0.493 67 P HA 0.240 nan 4.420 nan 0.000 0.280 67 P C 0.268 177.379 177.300 -0.315 0.000 1.244 67 P CA 0.015 62.577 63.100 -0.897 0.000 0.784 67 P CB 1.303 32.637 31.700 -0.610 0.000 0.913 68 T N -0.594 113.867 114.554 -0.154 0.000 2.824 68 T HA 0.202 4.538 4.350 -0.022 0.000 0.277 68 T C 1.219 175.956 174.700 0.062 0.000 0.975 68 T CA -0.457 61.631 62.100 -0.020 0.000 0.966 68 T CB 0.707 69.588 68.868 0.022 0.000 1.054 68 T HN 0.243 nan 8.240 nan 0.000 0.533 69 E N 0.022 120.252 120.200 0.049 0.000 2.208 69 E HA -0.068 4.268 4.350 -0.022 0.000 0.193 69 E C 1.933 178.573 176.600 0.066 0.000 0.988 69 E CA 0.922 57.355 56.400 0.055 0.000 0.828 69 E CB -0.283 29.434 29.700 0.029 0.000 0.763 69 E HN 0.833 nan 8.360 nan 0.000 0.478 70 E N 0.303 120.545 120.200 0.070 0.000 2.072 70 E HA -0.190 4.147 4.350 -0.022 0.000 0.191 70 E C 1.981 178.627 176.600 0.076 0.000 0.985 70 E CA 0.899 57.336 56.400 0.061 0.000 0.801 70 E CB -0.495 29.241 29.700 0.059 0.000 0.750 70 E HN 0.362 nan 8.360 nan 0.000 0.452 71 Y N 1.210 121.515 120.300 0.008 0.000 2.165 71 Y HA -0.196 4.340 4.550 -0.022 0.000 0.286 71 Y C 1.791 177.726 175.900 0.058 0.000 1.155 71 Y CA 2.253 60.368 58.100 0.026 0.000 1.164 71 Y CB -0.004 38.460 38.460 0.007 0.000 0.978 71 Y HN -0.036 nan 8.280 nan 0.000 0.513 72 K N 0.217 120.713 120.400 0.159 0.000 2.057 72 K HA -0.147 4.160 4.320 -0.022 0.000 0.206 72 K C 2.031 178.618 176.600 -0.022 0.000 1.050 72 K CA 1.732 58.069 56.287 0.083 0.000 0.935 72 K CB -0.141 32.437 32.500 0.131 0.000 0.715 72 K HN 0.322 nan 8.250 nan 0.000 0.439 73 K N 0.314 120.706 120.400 -0.013 0.000 2.057 73 K HA -0.082 4.225 4.320 -0.022 0.000 0.207 73 K C 2.218 178.800 176.600 -0.029 0.000 1.049 73 K CA 1.617 57.887 56.287 -0.027 0.000 0.931 73 K CB -0.186 32.307 32.500 -0.012 0.000 0.714 73 K HN 0.073 nan 8.250 nan 0.000 0.440 74 T N 1.127 115.659 114.554 -0.036 0.000 2.720 74 T HA -0.122 4.214 4.350 -0.022 0.000 0.268 74 T C 2.013 176.744 174.700 0.052 0.000 1.037 74 T CA 1.244 63.344 62.100 0.001 0.000 1.144 74 T CB -0.206 68.644 68.868 -0.030 0.000 0.864 74 T HN -0.048 nan 8.240 nan 0.000 0.444 75 V N 1.548 121.445 119.914 -0.029 0.000 2.343 75 V HA -0.180 3.927 4.120 -0.022 0.000 0.247 75 V C 2.488 178.617 176.094 0.059 0.000 1.051 75 V CA 1.809 64.162 62.300 0.088 0.000 1.036 75 V CB -0.521 31.299 31.823 -0.005 0.000 0.654 75 V HN 0.465 nan 8.190 nan 0.000 0.451 76 K N 0.406 120.794 120.400 -0.021 0.000 2.097 76 K HA -0.243 4.064 4.320 -0.022 0.000 0.206 76 K C 2.252 178.816 176.600 -0.060 0.000 1.049 76 K CA 1.858 58.094 56.287 -0.085 0.000 0.933 76 K CB -0.158 32.266 32.500 -0.128 0.000 0.717 76 K HN 0.386 nan 8.250 nan 0.000 0.442 77 K N -0.014 120.374 120.400 -0.020 0.000 2.097 77 K HA -0.166 4.140 4.320 -0.022 0.000 0.205 77 K C 1.986 178.579 176.600 -0.012 0.000 1.050 77 K CA 1.142 57.419 56.287 -0.016 0.000 0.938 77 K CB -0.260 32.246 32.500 0.009 0.000 0.718 77 K HN 0.410 nan 8.250 nan 0.000 0.442 78 W N 1.016 122.185 121.300 -0.218 0.000 2.358 78 W HA -0.223 4.425 4.660 -0.019 0.000 0.303 78 W C 1.361 177.773 176.519 -0.180 0.000 1.208 78 W CA 0.962 58.101 57.345 -0.344 0.000 1.274 78 W CB -0.013 28.883 29.460 -0.939 0.000 1.138 78 W HN 0.121 nan 8.180 nan 0.000 0.515 79 M N 0.784 120.428 119.600 0.073 0.000 2.229 79 M HA -0.148 4.319 4.480 -0.022 0.000 0.264 79 M C 1.842 178.195 176.300 0.089 0.000 1.063 79 M CA 1.587 57.002 55.300 0.193 0.000 1.114 79 M CB -1.646 31.029 32.600 0.125 0.000 1.387 79 M HN -0.109 nan 8.290 nan 0.000 0.420 80 K N 0.993 121.376 120.400 -0.028 0.000 1.991 80 K HA -0.094 4.213 4.320 -0.022 0.000 0.207 80 K C 1.498 178.035 176.600 -0.105 0.000 1.045 80 K CA 1.550 57.819 56.287 -0.032 0.000 0.937 80 K CB -0.296 32.171 32.500 -0.055 0.000 0.720 80 K HN 0.100 nan 8.250 nan 0.000 0.438 81 D N -0.015 120.274 120.400 -0.185 0.000 2.117 81 D HA -0.119 4.508 4.640 -0.022 0.000 0.197 81 D C 1.879 177.934 176.300 -0.408 0.000 0.987 81 D CA 1.036 54.884 54.000 -0.254 0.000 0.829 81 D CB 0.058 40.710 40.800 -0.246 0.000 0.961 81 D HN 0.117 nan 8.370 nan 0.000 0.460 82 R N -0.644 119.444 120.500 -0.686 0.000 2.223 82 R HA 0.084 4.411 4.340 -0.022 0.000 0.198 82 R C 0.692 176.412 176.300 -0.968 0.000 0.984 82 R CA 0.519 56.027 56.100 -0.987 0.000 1.018 82 R CB 0.070 29.340 30.300 -1.715 0.000 0.945 82 R HN 0.400 nan 8.270 nan 0.000 0.479 83 H N -0.936 117.993 119.070 -0.234 0.000 3.052 83 H HA 0.154 4.696 4.556 -0.022 0.000 0.257 83 H C -0.411 174.963 175.328 0.075 0.000 1.193 83 H CA -0.319 55.691 56.048 -0.062 0.000 1.072 83 H CB 0.801 30.559 29.762 -0.006 0.000 1.685 83 H HN -0.166 nan 8.280 nan 0.000 0.630 84 Q N -0.688 119.177 119.800 0.108 0.000 2.434 84 Q HA -0.225 4.102 4.340 -0.022 0.000 0.299 84 Q C -1.215 174.947 176.000 0.270 0.000 1.286 84 Q CA 0.796 56.675 55.803 0.126 0.000 0.872 84 Q CB -1.560 27.229 28.738 0.085 0.000 1.193 84 Q HN 0.616 nan 8.270 nan 0.000 0.466 85 W N 1.313 122.658 121.300 0.075 0.000 2.475 85 W HA 0.453 5.099 4.660 -0.023 0.000 0.320 85 W C -1.244 175.326 176.519 0.084 0.000 1.022 85 W CA -1.413 56.003 57.345 0.118 0.000 1.240 85 W CB 1.111 30.683 29.460 0.187 0.000 1.328 85 W HN -0.023 nan 8.180 nan 0.000 0.439 86 D N 7.665 128.133 120.400 0.112 0.000 2.347 86 D HA 0.233 4.860 4.640 -0.022 0.000 0.235 86 D C 0.288 176.341 176.300 -0.412 0.000 1.149 86 D CA 0.150 54.065 54.000 -0.142 0.000 0.850 86 D CB 0.988 41.760 40.800 -0.047 0.000 1.061 86 D HN 0.549 nan 8.370 nan 0.000 0.487 87 I N -1.638 118.539 120.570 -0.656 0.000 3.023 87 I HA 0.438 4.595 4.170 -0.022 0.000 0.312 87 I C -0.657 174.818 176.117 -1.071 0.000 1.056 87 I CA -0.988 59.714 61.300 -0.996 0.000 1.033 87 I CB 2.018 39.584 38.000 -0.723 0.000 1.233 87 I HN -0.134 nan 8.210 nan 0.000 0.462 88 Q N 1.923 120.714 119.800 -1.681 0.000 2.256 88 Q HA 0.249 4.576 4.340 -0.022 0.000 0.257 88 Q C 0.915 176.597 176.000 -0.530 0.000 0.936 88 Q CA -0.073 55.071 55.803 -1.098 0.000 0.903 88 Q CB 1.924 29.834 28.738 -1.380 0.000 1.263 88 Q HN 0.927 nan 8.270 nan 0.000 0.440 89 T N -1.908 112.481 114.554 -0.275 0.000 2.849 89 T HA -0.179 4.158 4.350 -0.022 0.000 0.270 89 T C 0.734 175.438 174.700 0.008 0.000 1.066 89 T CA 1.604 63.647 62.100 -0.094 0.000 1.130 89 T CB -0.058 68.778 68.868 -0.054 0.000 0.864 89 T HN 0.576 nan 8.240 nan 0.000 0.481 90 D N -1.132 119.274 120.400 0.009 0.000 2.319 90 D HA -0.002 4.625 4.640 -0.022 0.000 0.230 90 D C 0.793 177.257 176.300 0.273 0.000 1.094 90 D CA -0.399 53.673 54.000 0.120 0.000 0.856 90 D CB -0.657 40.204 40.800 0.101 0.000 0.915 90 D HN 0.464 nan 8.370 nan 0.000 0.517 91 W N 0.734 122.030 121.300 -0.005 0.000 2.942 91 W HA 0.367 5.014 4.660 -0.023 0.000 0.263 91 W C 0.398 176.911 176.519 -0.009 0.000 1.296 91 W CA -0.936 56.398 57.345 -0.018 0.000 1.504 91 W CB -0.142 29.286 29.460 -0.053 0.000 1.096 91 W HN -0.087 nan 8.180 nan 0.000 0.639 92 I N 2.641 123.351 120.570 0.234 0.000 2.436 92 I HA 0.027 4.184 4.170 -0.022 0.000 0.289 92 I C -0.173 176.043 176.117 0.165 0.000 1.083 92 I CA 0.096 61.506 61.300 0.184 0.000 1.372 92 I CB 0.196 38.313 38.000 0.196 0.000 1.408 92 I HN -0.409 nan 8.210 nan 0.000 0.516 93 I N 6.233 126.884 120.570 0.135 0.000 2.436 93 I HA 0.309 4.466 4.170 -0.022 0.000 0.289 93 I C -0.261 175.959 176.117 0.171 0.000 1.010 93 I CA -0.742 60.649 61.300 0.152 0.000 1.098 93 I CB 1.399 39.488 38.000 0.148 0.000 1.266 93 I HN 0.566 nan 8.210 nan 0.000 0.434 94 N N 3.776 122.585 118.700 0.182 0.000 2.473 94 N HA 0.683 5.409 4.740 -0.022 0.000 0.291 94 N C -0.181 175.404 175.510 0.125 0.000 1.083 94 N CA -0.459 52.685 53.050 0.156 0.000 0.951 94 N CB 1.788 40.375 38.487 0.167 0.000 1.164 94 N HN 0.685 nan 8.380 nan 0.000 0.480 95 T N -2.811 111.803 114.554 0.099 0.000 2.883 95 T HA 0.594 4.931 4.350 -0.022 0.000 0.296 95 T C 0.641 175.341 174.700 0.001 0.000 1.117 95 T CA -0.906 61.238 62.100 0.074 0.000 1.006 95 T CB 1.499 70.470 68.868 0.171 0.000 1.191 95 T HN 0.362 nan 8.240 nan 0.000 0.508 96 A N 0.257 123.060 122.820 -0.028 0.000 2.119 96 A HA 0.608 4.915 4.320 -0.022 0.000 0.217 96 A C 1.217 178.784 177.584 -0.028 0.000 1.153 96 A CA 0.925 52.928 52.037 -0.056 0.000 0.692 96 A CB -0.878 18.087 19.000 -0.059 0.000 0.799 96 A HN 1.627 nan 8.150 nan 0.000 0.458 97 G N -3.144 105.663 108.800 0.010 0.000 2.601 97 G HA2 0.399 4.346 3.960 -0.022 0.000 0.291 97 G HA3 0.399 4.346 3.960 -0.022 0.000 0.291 97 G C 0.241 175.180 174.900 0.065 0.000 1.456 97 G CA 0.100 45.215 45.100 0.024 0.000 0.804 97 G HN 0.109 nan 8.290 nan 0.000 0.499 98 V N 0.351 120.299 119.914 0.057 0.000 2.358 98 V HA -0.114 3.992 4.120 -0.022 0.000 0.246 98 V C 2.931 179.028 176.094 0.004 0.000 1.047 98 V CA 1.903 64.237 62.300 0.057 0.000 1.035 98 V CB -0.504 31.328 31.823 0.015 0.000 0.658 98 V HN 0.534 nan 8.190 nan 0.000 0.452 99 V N 0.371 120.323 119.914 0.063 0.000 2.287 99 V HA -0.182 3.925 4.120 -0.022 0.000 0.248 99 V C 0.126 176.327 176.094 0.178 0.000 1.053 99 V CA 2.661 65.051 62.300 0.149 0.000 1.027 99 V CB -1.758 30.180 31.823 0.192 0.000 0.646 99 V HN 0.507 nan 8.190 nan 0.000 0.447 100 P HA -0.126 nan 4.420 nan 0.000 0.218 100 P C 1.619 178.998 177.300 0.131 0.000 1.148 100 P CA 1.843 64.948 63.100 0.008 0.000 0.822 100 P CB -0.136 31.537 31.700 -0.045 0.000 0.784 101 A N -0.749 122.185 122.820 0.191 0.000 1.969 101 A HA -0.127 4.180 4.320 -0.022 0.000 0.218 101 A C 2.230 180.024 177.584 0.349 0.000 1.169 101 A CA 1.569 53.858 52.037 0.420 0.000 0.635 101 A CB -1.589 17.748 19.000 0.562 0.000 0.810 101 A HN 0.041 nan 8.150 nan 0.000 0.445 102 V N -1.504 118.398 119.914 -0.021 0.000 2.453 102 V HA -0.171 3.936 4.120 -0.022 0.000 0.247 102 V C 2.226 178.271 176.094 -0.082 0.000 1.048 102 V CA 1.635 63.781 62.300 -0.258 0.000 1.049 102 V CB -0.969 30.582 31.823 -0.453 0.000 0.672 102 V HN 0.522 nan 8.190 nan 0.000 0.457 103 F N 1.109 120.995 119.950 -0.107 0.000 2.102 103 F HA -0.164 4.351 4.527 -0.020 0.000 0.298 103 F C 2.370 178.116 175.800 -0.091 0.000 1.105 103 F CA 2.068 60.023 58.000 -0.074 0.000 1.239 103 F CB -0.720 38.252 39.000 -0.047 0.000 0.991 103 F HN 0.208 nan 8.300 nan 0.000 0.474 104 N N 0.208 118.977 118.700 0.115 0.000 2.205 104 N HA -0.165 4.562 4.740 -0.022 0.000 0.186 104 N C 1.736 177.200 175.510 -0.077 0.000 1.015 104 N CA 1.261 54.269 53.050 -0.070 0.000 0.862 104 N CB -0.243 38.081 38.487 -0.272 0.000 0.986 104 N HN 0.213 nan 8.380 nan 0.000 0.429 105 A N -0.313 122.503 122.820 -0.007 0.000 1.898 105 A HA -0.036 4.271 4.320 -0.022 0.000 0.216 105 A C 2.380 179.799 177.584 -0.276 0.000 1.181 105 A CA 1.399 53.333 52.037 -0.172 0.000 0.620 105 A CB -0.813 17.717 19.000 -0.783 0.000 0.819 105 A HN 0.153 nan 8.150 nan 0.000 0.442 106 V N 0.275 120.030 119.914 -0.265 0.000 2.261 106 V HA -0.296 3.811 4.120 -0.022 0.000 0.246 106 V C 2.656 178.800 176.094 0.082 0.000 1.047 106 V CA 2.429 64.766 62.300 0.063 0.000 1.015 106 V CB -0.873 30.963 31.823 0.022 0.000 0.642 106 V HN 0.719 nan 8.190 nan 0.000 0.446 107 R N 0.203 120.704 120.500 0.002 0.000 2.113 107 R HA -0.284 4.043 4.340 -0.022 0.000 0.244 107 R C 2.300 178.551 176.300 -0.082 0.000 1.142 107 R CA 2.492 58.578 56.100 -0.024 0.000 0.953 107 R CB -0.296 29.982 30.300 -0.037 0.000 0.860 107 R HN 0.570 nan 8.270 nan 0.000 0.438 108 E N -0.384 119.704 120.200 -0.188 0.000 2.076 108 E HA -0.087 4.250 4.350 -0.022 0.000 0.190 108 E C 1.082 177.386 176.600 -0.492 0.000 0.979 108 E CA 1.308 57.452 56.400 -0.428 0.000 0.807 108 E CB -0.047 29.213 29.700 -0.732 0.000 0.761 108 E HN 0.468 nan 8.360 nan 0.000 0.454 109 F N 0.276 120.296 119.950 0.118 0.000 2.693 109 F HA 0.275 4.789 4.527 -0.023 0.000 0.303 109 F C 0.503 176.428 175.800 0.208 0.000 1.097 109 F CA 0.311 58.431 58.000 0.200 0.000 1.330 109 F CB 0.522 39.728 39.000 0.343 0.000 1.067 109 F HN -0.066 nan 8.300 nan 0.000 0.565 110 T N -1.883 112.829 114.554 0.262 0.000 2.787 110 T HA 0.618 4.954 4.350 -0.022 0.000 0.297 110 T C -0.895 173.866 174.700 0.101 0.000 1.221 110 T CA -1.002 61.213 62.100 0.191 0.000 1.006 110 T CB 2.893 71.895 68.868 0.224 0.000 1.328 110 T HN 0.139 nan 8.240 nan 0.000 0.509 111 K N -0.668 119.775 120.400 0.072 0.000 2.378 111 K HA 0.797 5.104 4.320 -0.022 0.000 0.244 111 K C -3.256 173.368 176.600 0.040 0.000 1.039 111 K CA -2.482 53.831 56.287 0.044 0.000 0.863 111 K CB 0.907 33.426 32.500 0.031 0.000 1.326 111 K HN 0.265 nan 8.250 nan 0.000 0.460 112 P HA 0.056 nan 4.420 nan 0.000 0.267 112 P C 0.325 177.640 177.300 0.025 0.000 1.205 112 P CA 1.208 64.325 63.100 0.027 0.000 0.765 112 P CB 0.784 32.498 31.700 0.023 0.000 0.828 113 G N 2.346 111.161 108.800 0.024 0.000 2.279 113 G HA2 -0.183 3.764 3.960 -0.022 0.000 0.223 113 G HA3 -0.183 3.764 3.960 -0.022 0.000 0.223 113 G C 0.075 174.985 174.900 0.017 0.000 1.015 113 G CA -0.361 44.751 45.100 0.020 0.000 0.621 113 G HN 0.484 nan 8.290 nan 0.000 0.506 114 D N 1.373 121.786 120.400 0.022 0.000 2.378 114 D HA 0.490 5.117 4.640 -0.022 0.000 0.238 114 D C 0.937 177.241 176.300 0.006 0.000 1.180 114 D CA 1.157 55.167 54.000 0.016 0.000 0.895 114 D CB 0.868 41.687 40.800 0.032 0.000 1.192 114 D HN 0.561 nan 8.370 nan 0.000 0.438 115 G N -0.609 108.182 108.800 -0.015 0.000 2.389 115 G HA2 0.526 4.472 3.960 -0.022 0.000 0.328 115 G HA3 0.526 4.472 3.960 -0.022 0.000 0.328 115 G C -0.924 173.933 174.900 -0.071 0.000 1.133 115 G CA -0.445 44.636 45.100 -0.032 0.000 0.891 115 G HN 0.295 nan 8.290 nan 0.000 0.485 116 V N 2.980 122.847 119.914 -0.080 0.000 2.483 116 V HA 0.323 4.429 4.120 -0.022 0.000 0.297 116 V C -0.093 175.917 176.094 -0.139 0.000 1.027 116 V CA -0.577 61.633 62.300 -0.150 0.000 0.855 116 V CB 1.540 33.303 31.823 -0.099 0.000 0.995 116 V HN 0.649 nan 8.190 nan 0.000 0.424 117 I N 6.506 126.971 120.570 -0.176 0.000 2.371 117 I HA 0.463 4.619 4.170 -0.022 0.000 0.290 117 I C -0.100 175.959 176.117 -0.097 0.000 1.028 117 I CA -0.085 61.141 61.300 -0.123 0.000 1.345 117 I CB 0.736 38.662 38.000 -0.123 0.000 1.407 117 I HN 0.566 nan 8.210 nan 0.000 0.501 118 I N 4.256 124.789 120.570 -0.062 0.000 2.646 118 I HA 0.563 4.720 4.170 -0.022 0.000 0.299 118 I C -0.717 175.415 176.117 0.026 0.000 1.036 118 I CA -0.872 60.424 61.300 -0.006 0.000 1.074 118 I CB 2.251 40.195 38.000 -0.092 0.000 1.258 118 I HN 0.358 nan 8.210 nan 0.000 0.430 119 I N 4.580 125.215 120.570 0.108 0.000 2.291 119 I HA 0.250 4.406 4.170 -0.022 0.000 0.290 119 I C 0.472 176.653 176.117 0.106 0.000 1.050 119 I CA -0.107 61.238 61.300 0.075 0.000 1.245 119 I CB 1.405 39.439 38.000 0.058 0.000 1.405 119 I HN 0.781 nan 8.210 nan 0.000 0.478 120 T N 4.791 119.391 114.554 0.077 0.000 2.934 120 T HA 0.549 4.886 4.350 -0.022 0.000 0.283 120 T C -2.561 172.188 174.700 0.082 0.000 1.005 120 T CA -2.216 59.962 62.100 0.130 0.000 1.041 120 T CB 1.677 70.675 68.868 0.217 0.000 1.042 120 T HN 0.209 nan 8.240 nan 0.000 0.505 121 P HA 0.401 nan 4.420 nan 0.000 0.272 121 P C -0.761 176.599 177.300 0.100 0.000 1.223 121 P CA -0.353 62.825 63.100 0.131 0.000 0.784 121 P CB 1.177 32.910 31.700 0.055 0.000 0.923 122 V N 2.639 122.682 119.914 0.214 0.000 3.258 122 V HA 0.222 4.329 4.120 -0.022 0.000 0.299 122 V C -1.358 174.867 176.094 0.219 0.000 1.376 122 V CA -1.083 61.215 62.300 -0.003 0.000 1.063 122 V CB 1.793 33.520 31.823 -0.159 0.000 1.103 122 V HN 0.451 nan 8.190 nan 0.000 0.451 123 Y N 4.415 124.559 120.300 -0.260 0.000 2.849 123 Y HA -0.014 4.522 4.550 -0.023 0.000 0.362 123 Y C 1.024 176.863 175.900 -0.101 0.000 1.320 123 Y CA 0.667 58.664 58.100 -0.172 0.000 1.678 123 Y CB -0.434 37.675 38.460 -0.585 0.000 1.220 123 Y HN 0.738 nan 8.280 nan 0.000 0.518 124 Y N 4.840 125.099 120.300 -0.067 0.000 2.219 124 Y HA -0.212 4.324 4.550 -0.023 0.000 0.283 124 Y C -1.101 174.813 175.900 0.024 0.000 1.191 124 Y CA 1.101 59.224 58.100 0.039 0.000 1.199 124 Y CB -2.132 36.173 38.460 -0.259 0.000 0.972 124 Y HN 0.419 nan 8.280 nan 0.000 0.527 125 P HA -0.149 nan 4.420 nan 0.000 0.221 125 P C 1.284 178.613 177.300 0.048 0.000 1.145 125 P CA 1.505 64.409 63.100 -0.325 0.000 0.795 125 P CB -0.362 30.965 31.700 -0.622 0.000 0.775 126 F N -2.135 117.695 119.950 -0.200 0.000 2.161 126 F HA -0.232 4.281 4.527 -0.023 0.000 0.300 126 F C 1.889 177.567 175.800 -0.204 0.000 1.089 126 F CA 0.594 58.477 58.000 -0.196 0.000 1.282 126 F CB -0.544 38.301 39.000 -0.258 0.000 1.010 126 F HN -0.092 nan 8.300 nan 0.000 0.485 127 F N -0.136 119.879 119.950 0.109 0.000 2.084 127 F HA -0.246 4.268 4.527 -0.023 0.000 0.296 127 F C 2.409 178.199 175.800 -0.018 0.000 1.111 127 F CA 1.270 59.301 58.000 0.051 0.000 1.224 127 F CB -0.877 38.163 39.000 0.067 0.000 0.991 127 F HN -0.145 nan 8.300 nan 0.000 0.471 128 M N 0.132 119.850 119.600 0.197 0.000 2.080 128 M HA -0.218 4.248 4.480 -0.022 0.000 0.260 128 M C 2.554 178.732 176.300 -0.203 0.000 1.068 128 M CA 1.833 57.186 55.300 0.089 0.000 1.109 128 M CB -0.940 31.788 32.600 0.213 0.000 1.342 128 M HN 0.199 nan 8.290 nan 0.000 0.405 129 A N 0.606 123.073 122.820 -0.588 0.000 1.958 129 A HA -0.183 4.124 4.320 -0.022 0.000 0.221 129 A C 2.066 179.316 177.584 -0.557 0.000 1.178 129 A CA 1.836 53.100 52.037 -1.288 0.000 0.642 129 A CB -0.928 17.489 19.000 -0.972 0.000 0.816 129 A HN 0.504 nan 8.150 nan 0.000 0.453 130 I N -0.428 119.994 120.570 -0.247 0.000 2.260 130 I HA -0.180 3.976 4.170 -0.022 0.000 0.237 130 I C 2.550 178.648 176.117 -0.032 0.000 1.075 130 I CA 1.493 62.737 61.300 -0.093 0.000 1.376 130 I CB -0.362 37.613 38.000 -0.042 0.000 1.107 130 I HN 0.439 nan 8.210 nan 0.000 0.420 131 K N 0.731 121.141 120.400 0.017 0.000 2.097 131 K HA -0.111 4.195 4.320 -0.022 0.000 0.206 131 K C 1.464 178.091 176.600 0.044 0.000 1.049 131 K CA 1.695 58.010 56.287 0.048 0.000 0.933 131 K CB -0.464 32.088 32.500 0.087 0.000 0.717 131 K HN 0.141 nan 8.250 nan 0.000 0.442 132 N N 1.224 119.951 118.700 0.046 0.000 2.609 132 N HA -0.082 4.644 4.740 -0.022 0.000 0.190 132 N C 0.223 175.780 175.510 0.079 0.000 1.157 132 N CA 0.798 53.898 53.050 0.083 0.000 0.918 132 N CB 0.250 38.831 38.487 0.156 0.000 0.978 132 N HN 0.491 nan 8.380 nan 0.000 0.448 133 Q N -0.358 119.467 119.800 0.041 0.000 2.115 133 Q HA 0.144 4.471 4.340 -0.022 0.000 0.249 133 Q C -0.625 175.397 176.000 0.035 0.000 0.830 133 Q CA -0.153 55.677 55.803 0.045 0.000 1.104 133 Q CB 0.950 29.708 28.738 0.034 0.000 1.207 133 Q HN -0.070 nan 8.270 nan 0.000 0.464 134 E N -0.238 119.983 120.200 0.035 0.000 3.496 134 E HA -0.183 4.154 4.350 -0.022 0.000 0.300 134 E C -0.674 175.944 176.600 0.030 0.000 0.877 134 E CA 0.770 57.189 56.400 0.033 0.000 1.050 134 E CB -0.624 29.094 29.700 0.030 0.000 1.532 134 E HN 0.201 nan 8.360 nan 0.000 0.447 135 R N 0.269 120.786 120.500 0.029 0.000 2.532 135 R HA 0.506 4.832 4.340 -0.022 0.000 0.272 135 R C -0.222 176.094 176.300 0.027 0.000 1.032 135 R CA -0.589 55.529 56.100 0.029 0.000 1.089 135 R CB 0.635 30.957 30.300 0.037 0.000 1.098 135 R HN -0.197 nan 8.270 nan 0.000 0.526 136 K N 1.426 121.839 120.400 0.022 0.000 2.258 136 K HA 0.336 4.643 4.320 -0.022 0.000 0.284 136 K C -0.313 176.297 176.600 0.016 0.000 1.051 136 K CA 0.037 56.337 56.287 0.023 0.000 0.923 136 K CB 0.601 33.111 32.500 0.016 0.000 1.046 136 K HN 0.444 nan 8.250 nan 0.000 0.474 137 I N 4.716 125.308 120.570 0.037 0.000 2.379 137 I HA 0.132 4.288 4.170 -0.022 0.000 0.290 137 I C -0.190 175.944 176.117 0.029 0.000 1.063 137 I CA -0.274 61.047 61.300 0.035 0.000 1.351 137 I CB 0.416 38.482 38.000 0.111 0.000 1.410 137 I HN 0.269 nan 8.210 nan 0.000 0.505 138 I N 6.942 127.508 120.570 -0.006 0.000 2.371 138 I HA 0.264 4.421 4.170 -0.022 0.000 0.282 138 I C 0.243 176.356 176.117 -0.007 0.000 1.031 138 I CA -0.470 60.826 61.300 -0.006 0.000 1.180 138 I CB 0.642 38.623 38.000 -0.030 0.000 1.336 138 I HN 0.587 nan 8.210 nan 0.000 0.467 139 E N 4.204 124.420 120.200 0.027 0.000 2.259 139 E HA 0.151 4.488 4.350 -0.022 0.000 0.281 139 E C -0.535 176.078 176.600 0.022 0.000 1.037 139 E CA -0.139 56.284 56.400 0.038 0.000 0.854 139 E CB 1.565 31.324 29.700 0.098 0.000 1.051 139 E HN 0.506 nan 8.360 nan 0.000 0.409 140 C N 4.859 124.163 119.300 0.008 0.000 2.439 140 C HA 0.193 4.640 4.460 -0.022 0.000 0.298 140 C C 0.060 175.048 174.990 -0.004 0.000 1.094 140 C CA -0.656 58.355 59.018 -0.012 0.000 1.609 140 C CB -1.241 26.473 27.740 -0.043 0.000 1.723 140 C HN 0.743 nan 8.230 nan 0.000 0.423 141 E N 3.012 123.225 120.200 0.023 0.000 2.529 141 E HA 0.137 4.474 4.350 -0.022 0.000 0.259 141 E C -0.224 176.386 176.600 0.017 0.000 0.966 141 E CA 0.403 56.828 56.400 0.042 0.000 0.937 141 E CB 0.435 30.174 29.700 0.065 0.000 0.923 141 E HN 0.713 nan 8.360 nan 0.000 0.468 142 L N 4.420 125.663 121.223 0.033 0.000 2.467 142 L HA 0.081 4.407 4.340 -0.022 0.000 0.270 142 L C 0.134 177.041 176.870 0.061 0.000 1.205 142 L CA -0.152 54.712 54.840 0.040 0.000 0.828 142 L CB 0.277 42.400 42.059 0.107 0.000 1.101 142 L HN 0.512 nan 8.230 nan 0.000 0.479 143 L N 3.264 124.492 121.223 0.008 0.000 2.276 143 L HA 0.291 4.618 4.340 -0.022 0.000 0.286 143 L C 0.254 177.028 176.870 -0.160 0.000 1.061 143 L CA -0.144 54.676 54.840 -0.034 0.000 0.807 143 L CB 0.995 43.043 42.059 -0.018 0.000 1.177 143 L HN 0.557 nan 8.230 nan 0.000 0.429 144 E N 5.761 125.817 120.200 -0.239 0.000 2.063 144 E HA 0.129 4.466 4.350 -0.022 0.000 0.265 144 E C -1.123 175.340 176.600 -0.229 0.000 0.919 144 E CA -0.483 55.606 56.400 -0.517 0.000 0.756 144 E CB 1.164 30.511 29.700 -0.589 0.000 1.120 144 E HN 0.419 nan 8.360 nan 0.000 0.414 145 K N 5.066 125.370 120.400 -0.160 0.000 2.389 145 K HA 0.139 4.446 4.320 -0.022 0.000 0.261 145 K C -0.733 175.864 176.600 -0.005 0.000 1.014 145 K CA -0.241 56.022 56.287 -0.039 0.000 0.920 145 K CB 0.426 32.937 32.500 0.018 0.000 1.149 145 K HN 0.392 nan 8.250 nan 0.000 0.444 146 D N 3.632 124.029 120.400 -0.004 0.000 2.837 146 D HA -0.206 4.421 4.640 -0.022 0.000 0.230 146 D C 0.670 176.997 176.300 0.045 0.000 1.152 146 D CA 1.685 55.695 54.000 0.017 0.000 0.736 146 D CB -1.092 39.719 40.800 0.018 0.000 1.084 146 D HN 1.100 nan 8.370 nan 0.000 0.429 147 G N -0.824 107.994 108.800 0.030 0.000 2.175 147 G HA2 -0.353 3.594 3.960 -0.022 0.000 0.244 147 G HA3 -0.353 3.594 3.960 -0.022 0.000 0.244 147 G C -0.093 174.893 174.900 0.142 0.000 0.982 147 G CA 0.271 45.438 45.100 0.112 0.000 0.641 147 G HN 0.478 nan 8.290 nan 0.000 0.527 148 Y N 1.033 121.276 120.300 -0.094 0.000 2.331 148 Y HA 0.685 5.222 4.550 -0.022 0.000 0.338 148 Y C -0.403 175.398 175.900 -0.165 0.000 0.992 148 Y CA -1.925 56.151 58.100 -0.040 0.000 1.121 148 Y CB 0.775 39.228 38.460 -0.013 0.000 1.184 148 Y HN 0.129 nan 8.280 nan 0.000 0.469 149 Y N 3.614 123.632 120.300 -0.470 0.000 2.320 149 Y HA 0.486 5.023 4.550 -0.021 0.000 0.334 149 Y C 0.545 176.214 175.900 -0.385 0.000 1.055 149 Y CA -0.503 57.380 58.100 -0.362 0.000 1.143 149 Y CB 1.385 39.624 38.460 -0.368 0.000 1.193 149 Y HN 0.631 nan 8.280 nan 0.000 0.477 150 T N 0.342 114.876 114.554 -0.034 0.000 2.887 150 T HA 0.697 5.033 4.350 -0.022 0.000 0.292 150 T C -0.552 174.140 174.700 -0.014 0.000 1.087 150 T CA -0.985 61.152 62.100 0.061 0.000 1.009 150 T CB 1.415 70.356 68.868 0.122 0.000 1.203 150 T HN 0.405 nan 8.240 nan 0.000 0.518 151 I N 1.645 122.107 120.570 -0.180 0.000 2.428 151 I HA 0.212 4.368 4.170 -0.022 0.000 0.289 151 I C 0.106 175.874 176.117 -0.582 0.000 1.019 151 I CA -0.461 60.521 61.300 -0.531 0.000 1.351 151 I CB 0.845 38.242 38.000 -1.005 0.000 1.412 151 I HN 0.695 nan 8.210 nan 0.000 0.513 152 D N 6.461 126.653 120.400 -0.347 0.000 2.470 152 D HA 0.078 4.705 4.640 -0.022 0.000 0.226 152 D C 0.791 176.976 176.300 -0.193 0.000 1.196 152 D CA 0.008 53.908 54.000 -0.166 0.000 0.979 152 D CB 0.182 40.936 40.800 -0.078 0.000 1.059 152 D HN 0.298 nan 8.370 nan 0.000 0.515 153 F N 1.261 121.198 119.950 -0.021 0.000 2.216 153 F HA -0.147 4.367 4.527 -0.022 0.000 0.300 153 F C 2.533 178.316 175.800 -0.029 0.000 1.085 153 F CA 0.734 58.714 58.000 -0.034 0.000 1.326 153 F CB -0.179 38.801 39.000 -0.032 0.000 1.027 153 F HN 0.379 nan 8.300 nan 0.000 0.497 154 Q N 1.077 120.969 119.800 0.154 0.000 2.020 154 Q HA -0.261 4.065 4.340 -0.022 0.000 0.202 154 Q C 2.369 178.393 176.000 0.039 0.000 0.982 154 Q CA 1.881 57.733 55.803 0.082 0.000 0.838 154 Q CB -0.168 28.609 28.738 0.064 0.000 0.899 154 Q HN 0.368 nan 8.270 nan 0.000 0.423 155 K N -0.116 120.294 120.400 0.017 0.000 2.057 155 K HA -0.193 4.114 4.320 -0.022 0.000 0.207 155 K C 2.146 178.736 176.600 -0.018 0.000 1.049 155 K CA 1.204 57.489 56.287 -0.004 0.000 0.931 155 K CB -0.215 32.277 32.500 -0.013 0.000 0.714 155 K HN 0.233 nan 8.250 nan 0.000 0.440 156 L N 1.932 123.134 121.223 -0.034 0.000 2.012 156 L HA -0.198 4.128 4.340 -0.022 0.000 0.210 156 L C 2.249 179.103 176.870 -0.027 0.000 1.073 156 L CA 2.196 57.005 54.840 -0.050 0.000 0.748 156 L CB -0.670 41.336 42.059 -0.087 0.000 0.891 156 L HN 0.333 nan 8.230 nan 0.000 0.431 157 E N -0.310 119.895 120.200 0.008 0.000 2.085 157 E HA -0.314 4.023 4.350 -0.022 0.000 0.194 157 E C 2.306 178.899 176.600 -0.011 0.000 0.994 157 E CA 1.843 58.245 56.400 0.004 0.000 0.801 157 E CB -0.307 29.408 29.700 0.024 0.000 0.743 157 E HN 0.529 nan 8.360 nan 0.000 0.453 158 K N 0.435 120.831 120.400 -0.006 0.000 2.009 158 K HA -0.189 4.118 4.320 -0.022 0.000 0.210 158 K C 2.220 178.807 176.600 -0.021 0.000 1.049 158 K CA 1.770 58.051 56.287 -0.010 0.000 0.929 158 K CB -0.295 32.202 32.500 -0.004 0.000 0.714 158 K HN 0.247 nan 8.250 nan 0.000 0.440 159 L N 1.517 122.724 121.223 -0.027 0.000 2.079 159 L HA -0.178 4.149 4.340 -0.022 0.000 0.210 159 L C 2.573 179.412 176.870 -0.051 0.000 1.081 159 L CA 1.619 56.436 54.840 -0.038 0.000 0.752 159 L CB -0.648 41.384 42.059 -0.046 0.000 0.896 159 L HN 0.377 nan 8.230 nan 0.000 0.433 160 S N -1.071 114.595 115.700 -0.056 0.000 2.507 160 S HA -0.111 4.346 4.470 -0.022 0.000 0.235 160 S C 1.752 176.319 174.600 -0.055 0.000 0.988 160 S CA 0.573 58.732 58.200 -0.068 0.000 0.944 160 S CB -0.133 63.023 63.200 -0.072 0.000 0.762 160 S HN 0.210 nan 8.310 nan 0.000 0.526 161 K N 1.596 121.971 120.400 -0.040 0.000 2.459 161 K HA 0.219 4.526 4.320 -0.022 0.000 0.193 161 K C 0.065 176.648 176.600 -0.030 0.000 1.030 161 K CA 0.200 56.468 56.287 -0.032 0.000 1.026 161 K CB -0.156 32.330 32.500 -0.023 0.000 0.809 161 K HN 0.375 nan 8.250 nan 0.000 0.504 162 D N 0.989 121.369 120.400 -0.034 0.000 2.411 162 D HA -0.006 4.621 4.640 -0.022 0.000 0.225 162 D C 0.703 176.982 176.300 -0.035 0.000 1.156 162 D CA -0.110 53.873 54.000 -0.029 0.000 0.874 162 D CB 0.731 41.514 40.800 -0.027 0.000 1.034 162 D HN -0.059 nan 8.370 nan 0.000 0.502 163 K N 3.302 123.685 120.400 -0.029 0.000 2.293 163 K HA -0.260 4.046 4.320 -0.022 0.000 0.204 163 K C 1.097 177.680 176.600 -0.027 0.000 1.045 163 K CA 0.973 57.242 56.287 -0.029 0.000 0.933 163 K CB -0.472 32.017 32.500 -0.020 0.000 0.736 163 K HN 0.283 nan 8.250 nan 0.000 0.463 164 N N 1.294 119.980 118.700 -0.023 0.000 2.512 164 N HA -0.075 4.652 4.740 -0.022 0.000 0.183 164 N C -0.356 175.135 175.510 -0.031 0.000 1.073 164 N CA 0.183 53.221 53.050 -0.019 0.000 0.911 164 N CB 0.038 38.518 38.487 -0.012 0.000 0.964 164 N HN 0.178 nan 8.380 nan 0.000 0.447 165 N N 0.700 119.371 118.700 -0.049 0.000 2.444 165 N HA 0.075 4.802 4.740 -0.022 0.000 0.271 165 N C 0.215 175.665 175.510 -0.100 0.000 1.069 165 N CA -0.051 52.953 53.050 -0.077 0.000 0.965 165 N CB 1.425 39.861 38.487 -0.085 0.000 1.092 165 N HN 0.126 nan 8.380 nan 0.000 0.476 166 K N 0.217 120.542 120.400 -0.125 0.000 2.360 166 K HA 0.355 4.662 4.320 -0.022 0.000 0.196 166 K C 0.113 176.539 176.600 -0.290 0.000 1.049 166 K CA 0.018 56.221 56.287 -0.140 0.000 1.049 166 K CB 0.853 33.324 32.500 -0.048 0.000 0.881 166 K HN 0.568 nan 8.250 nan 0.000 0.542 167 A N 0.807 123.369 122.820 -0.430 0.000 2.608 167 A HA 0.545 4.852 4.320 -0.022 0.000 0.292 167 A C -2.034 175.186 177.584 -0.607 0.000 1.066 167 A CA -0.788 50.817 52.037 -0.719 0.000 0.676 167 A CB 1.014 19.097 19.000 -1.527 0.000 1.277 167 A HN 0.060 nan 8.150 nan 0.000 0.413 168 L N 1.408 122.284 121.223 -0.578 0.000 2.295 168 L HA 0.677 5.004 4.340 -0.022 0.000 0.281 168 L C -1.095 175.616 176.870 -0.265 0.000 1.018 168 L CA -0.646 53.990 54.840 -0.340 0.000 0.841 168 L CB 1.005 42.904 42.059 -0.267 0.000 1.218 168 L HN 0.669 nan 8.230 nan 0.000 0.424 169 L N 5.978 127.097 121.223 -0.172 0.000 2.312 169 L HA 0.433 4.760 4.340 -0.022 0.000 0.287 169 L C -1.127 175.833 176.870 0.150 0.000 1.091 169 L CA 0.364 55.171 54.840 -0.055 0.000 0.846 169 L CB -0.086 41.829 42.059 -0.240 0.000 1.219 169 L HN 0.531 nan 8.230 nan 0.000 0.439 170 F N 4.886 124.893 119.950 0.094 0.000 2.458 170 F HA 0.503 5.017 4.527 -0.022 0.000 0.330 170 F C -0.237 175.809 175.800 0.410 0.000 1.082 170 F CA -0.738 57.400 58.000 0.230 0.000 0.995 170 F CB 1.353 40.466 39.000 0.188 0.000 1.170 170 F HN 0.494 nan 8.300 nan 0.000 0.478 171 C N 4.352 123.602 119.300 -0.084 0.000 2.340 171 C HA 0.761 5.208 4.460 -0.022 0.000 0.323 171 C C -0.843 174.114 174.990 -0.055 0.000 1.260 171 C CA -0.244 58.776 59.018 0.004 0.000 1.464 171 C CB -0.320 27.239 27.740 -0.302 0.000 2.156 171 C HN 0.751 nan 8.230 nan 0.000 0.476 172 S N 7.304 123.103 115.700 0.165 0.000 2.750 172 S HA 0.559 5.016 4.470 -0.022 0.000 0.276 172 S C -2.962 171.878 174.600 0.401 0.000 1.165 172 S CA -0.671 57.739 58.200 0.351 0.000 1.047 172 S CB 1.374 64.912 63.200 0.564 0.000 1.056 172 S HN 0.640 nan 8.310 nan 0.000 0.481 173 P HA 0.119 nan 4.420 nan 0.000 0.268 173 P C -0.914 176.296 177.300 -0.150 0.000 1.208 173 P CA 0.030 63.117 63.100 -0.020 0.000 0.777 173 P CB 0.171 31.831 31.700 -0.066 0.000 0.875 174 H N 1.963 120.784 119.070 -0.415 0.000 2.911 174 H HA 0.187 4.730 4.556 -0.021 0.000 0.273 174 H C 0.269 175.258 175.328 -0.564 0.000 1.157 174 H CA -0.214 55.589 56.048 -0.408 0.000 1.402 174 H CB -0.393 29.145 29.762 -0.373 0.000 1.463 174 H HN 0.191 nan 8.280 nan 0.000 0.475 175 N N 5.916 124.165 118.700 -0.753 0.000 2.488 175 N HA 0.085 4.812 4.740 -0.022 0.000 0.274 175 N C -2.053 172.953 175.510 -0.841 0.000 1.111 175 N CA -2.119 50.475 53.050 -0.759 0.000 0.974 175 N CB 1.354 39.455 38.487 -0.643 0.000 1.089 175 N HN 0.365 nan 8.380 nan 0.000 0.465 176 P HA 0.019 nan 4.420 nan 0.000 0.264 176 P C 0.941 177.521 177.300 -1.199 0.000 1.259 176 P CA 0.230 62.591 63.100 -1.230 0.000 0.841 176 P CB 0.157 30.690 31.700 -1.945 0.000 1.232 177 V N -3.092 116.077 119.914 -1.242 0.000 3.444 177 V HA 0.260 4.367 4.120 -0.022 0.000 0.271 177 V C 1.491 177.215 176.094 -0.616 0.000 1.188 177 V CA 0.882 62.519 62.300 -1.106 0.000 1.168 177 V CB -2.000 29.021 31.823 -1.337 0.000 0.810 177 V HN 0.246 nan 8.190 nan 0.000 0.500 178 G N 0.656 109.117 108.800 -0.565 0.000 2.249 178 G HA2 -0.271 3.676 3.960 -0.022 0.000 0.273 178 G HA3 -0.271 3.676 3.960 -0.022 0.000 0.273 178 G C 0.157 174.767 174.900 -0.484 0.000 1.036 178 G CA 0.368 45.197 45.100 -0.453 0.000 0.824 178 G HN 0.572 nan 8.290 nan 0.000 0.504 179 R N -0.417 119.698 120.500 -0.641 0.000 2.298 179 R HA 0.434 4.760 4.340 -0.022 0.000 0.310 179 R C 0.097 175.838 176.300 -0.933 0.000 1.068 179 R CA -0.551 55.026 56.100 -0.873 0.000 0.957 179 R CB 1.396 30.864 30.300 -1.387 0.000 1.003 179 R HN 0.135 nan 8.270 nan 0.000 0.454 180 V N 5.553 125.071 119.914 -0.660 0.000 2.294 180 V HA 0.181 4.287 4.120 -0.022 0.000 0.272 180 V C -0.195 175.686 176.094 -0.356 0.000 1.027 180 V CA -0.932 61.117 62.300 -0.419 0.000 0.823 180 V CB 0.293 32.019 31.823 -0.162 0.000 1.030 180 V HN 0.628 nan 8.190 nan 0.000 0.457 181 W N 4.569 125.829 121.300 -0.066 0.000 2.314 181 W HA 0.181 4.827 4.660 -0.022 0.000 0.339 181 W C 0.883 177.368 176.519 -0.057 0.000 1.293 181 W CA -0.308 57.002 57.345 -0.057 0.000 1.288 181 W CB 0.267 29.694 29.460 -0.055 0.000 1.186 181 W HN 0.384 nan 8.180 nan 0.000 0.566 182 K N 2.741 123.286 120.400 0.241 0.000 2.126 182 K HA 0.125 4.432 4.320 -0.022 0.000 0.257 182 K C 1.107 177.755 176.600 0.079 0.000 1.007 182 K CA -0.706 55.665 56.287 0.141 0.000 0.928 182 K CB 0.907 33.500 32.500 0.156 0.000 1.013 182 K HN 0.404 nan 8.250 nan 0.000 0.473 183 K N 1.050 121.471 120.400 0.035 0.000 2.063 183 K HA -0.200 4.107 4.320 -0.022 0.000 0.208 183 K C 1.186 177.785 176.600 -0.002 0.000 1.048 183 K CA 1.780 58.065 56.287 -0.003 0.000 0.928 183 K CB -0.031 32.471 32.500 0.004 0.000 0.713 183 K HN 0.493 nan 8.250 nan 0.000 0.442 184 D N 0.773 121.186 120.400 0.022 0.000 2.104 184 D HA -0.161 4.466 4.640 -0.022 0.000 0.194 184 D C 1.749 178.055 176.300 0.010 0.000 0.994 184 D CA 1.284 55.288 54.000 0.007 0.000 0.830 184 D CB -0.153 40.657 40.800 0.016 0.000 0.959 184 D HN 0.306 nan 8.370 nan 0.000 0.452 185 E N 0.081 120.336 120.200 0.093 0.000 2.077 185 E HA -0.109 4.228 4.350 -0.022 0.000 0.193 185 E C 2.360 178.995 176.600 0.059 0.000 0.989 185 E CA 0.451 56.970 56.400 0.199 0.000 0.800 185 E CB -0.102 29.795 29.700 0.328 0.000 0.746 185 E HN 0.265 nan 8.360 nan 0.000 0.452 186 L N 0.919 122.079 121.223 -0.105 0.000 2.083 186 L HA -0.213 4.114 4.340 -0.022 0.000 0.209 186 L C 2.640 179.471 176.870 -0.066 0.000 1.083 186 L CA 0.840 55.466 54.840 -0.356 0.000 0.752 186 L CB -0.341 41.378 42.059 -0.566 0.000 0.899 186 L HN 0.159 nan 8.230 nan 0.000 0.433 187 Q N 0.277 120.063 119.800 -0.023 0.000 2.084 187 Q HA -0.213 4.114 4.340 -0.022 0.000 0.202 187 Q C 2.201 178.201 176.000 -0.000 0.000 0.978 187 Q CA 1.459 57.267 55.803 0.009 0.000 0.844 187 Q CB -0.168 28.561 28.738 -0.015 0.000 0.898 187 Q HN 0.489 nan 8.270 nan 0.000 0.426 188 K N 0.287 120.665 120.400 -0.037 0.000 2.057 188 K HA -0.062 4.244 4.320 -0.022 0.000 0.207 188 K C 2.224 178.856 176.600 0.053 0.000 1.049 188 K CA 0.905 57.143 56.287 -0.081 0.000 0.931 188 K CB -0.156 32.121 32.500 -0.372 0.000 0.714 188 K HN 0.199 nan 8.250 nan 0.000 0.440 189 I N 1.274 121.926 120.570 0.137 0.000 2.286 189 I HA -0.290 3.867 4.170 -0.022 0.000 0.248 189 I C 2.601 178.742 176.117 0.040 0.000 1.115 189 I CA 1.119 62.475 61.300 0.093 0.000 1.392 189 I CB -0.267 37.735 38.000 0.003 0.000 1.065 189 I HN 0.202 nan 8.210 nan 0.000 0.418 190 K N 1.192 121.647 120.400 0.091 0.000 2.002 190 K HA -0.232 4.075 4.320 -0.022 0.000 0.209 190 K C 1.669 178.247 176.600 -0.036 0.000 1.048 190 K CA 2.044 58.341 56.287 0.016 0.000 0.930 190 K CB -0.108 32.440 32.500 0.079 0.000 0.714 190 K HN 0.222 nan 8.250 nan 0.000 0.438 191 D N 0.978 121.365 120.400 -0.020 0.000 2.123 191 D HA -0.186 4.441 4.640 -0.022 0.000 0.196 191 D C 2.026 178.301 176.300 -0.042 0.000 0.992 191 D CA 1.254 55.233 54.000 -0.034 0.000 0.833 191 D CB -0.237 40.542 40.800 -0.035 0.000 0.954 191 D HN 0.344 nan 8.370 nan 0.000 0.455 192 I N 0.534 121.084 120.570 -0.034 0.000 2.179 192 I HA -0.225 3.932 4.170 -0.022 0.000 0.242 192 I C 2.483 178.556 176.117 -0.074 0.000 1.088 192 I CA 0.660 61.936 61.300 -0.040 0.000 1.357 192 I CB -0.200 37.791 38.000 -0.015 0.000 1.051 192 I HN -0.106 nan 8.210 nan 0.000 0.409 193 V N 1.067 120.918 119.914 -0.105 0.000 2.307 193 V HA -0.255 3.852 4.120 -0.022 0.000 0.245 193 V C 2.350 178.365 176.094 -0.130 0.000 1.045 193 V CA 1.593 63.803 62.300 -0.150 0.000 1.024 193 V CB -0.439 31.248 31.823 -0.228 0.000 0.651 193 V HN 0.378 nan 8.190 nan 0.000 0.449 194 L N 0.385 121.542 121.223 -0.110 0.000 2.275 194 L HA -0.117 4.210 4.340 -0.022 0.000 0.215 194 L C 2.551 179.378 176.870 -0.071 0.000 1.119 194 L CA 1.273 56.059 54.840 -0.090 0.000 0.790 194 L CB -0.534 41.481 42.059 -0.073 0.000 0.919 194 L HN 0.339 nan 8.230 nan 0.000 0.443 195 K N 0.717 121.078 120.400 -0.064 0.000 2.365 195 K HA -0.007 4.299 4.320 -0.022 0.000 0.197 195 K C 1.035 177.601 176.600 -0.055 0.000 1.042 195 K CA 0.727 56.983 56.287 -0.052 0.000 0.987 195 K CB 0.188 32.663 32.500 -0.043 0.000 0.779 195 K HN 0.359 nan 8.250 nan 0.000 0.484 196 S N -0.380 115.278 115.700 -0.070 0.000 2.713 196 S HA 0.312 4.769 4.470 -0.022 0.000 0.296 196 S C 0.287 174.840 174.600 -0.080 0.000 1.114 196 S CA -0.640 57.516 58.200 -0.072 0.000 0.997 196 S CB 0.926 64.075 63.200 -0.085 0.000 1.249 196 S HN 0.082 nan 8.310 nan 0.000 0.534 197 D N 0.182 120.533 120.400 -0.082 0.000 2.440 197 D HA 0.340 4.967 4.640 -0.022 0.000 0.216 197 D C -0.225 176.008 176.300 -0.111 0.000 1.150 197 D CA -0.034 53.918 54.000 -0.081 0.000 0.832 197 D CB -0.034 40.732 40.800 -0.056 0.000 0.992 197 D HN 0.367 nan 8.370 nan 0.000 0.502 198 L N 0.990 122.125 121.223 -0.146 0.000 2.453 198 L HA 0.170 4.496 4.340 -0.022 0.000 0.272 198 L C 0.858 177.578 176.870 -0.250 0.000 1.182 198 L CA 0.254 54.967 54.840 -0.211 0.000 0.858 198 L CB 0.782 42.702 42.059 -0.232 0.000 1.120 198 L HN -0.189 nan 8.230 nan 0.000 0.474 199 M N 3.146 122.555 119.600 -0.318 0.000 2.291 199 M HA 0.312 4.779 4.480 -0.022 0.000 0.324 199 M C -0.690 175.337 176.300 -0.455 0.000 1.148 199 M CA -0.716 54.388 55.300 -0.325 0.000 1.104 199 M CB 1.700 34.143 32.600 -0.262 0.000 1.483 199 M HN 0.340 nan 8.290 nan 0.000 0.467 200 L N 3.137 124.159 121.223 -0.335 0.000 2.305 200 L HA 0.451 4.777 4.340 -0.022 0.000 0.284 200 L C -1.926 174.927 176.870 -0.029 0.000 1.013 200 L CA -0.051 54.598 54.840 -0.318 0.000 0.819 200 L CB 0.916 42.719 42.059 -0.427 0.000 1.227 200 L HN 0.499 nan 8.230 nan 0.000 0.417 201 W N 4.110 125.362 121.300 -0.080 0.000 2.296 201 W HA 0.464 5.111 4.660 -0.021 0.000 0.316 201 W C -0.036 176.617 176.519 0.223 0.000 1.022 201 W CA -1.078 56.312 57.345 0.076 0.000 1.324 201 W CB 1.359 30.935 29.460 0.193 0.000 1.227 201 W HN 0.525 nan 8.180 nan 0.000 0.409 202 S N 2.680 118.616 115.700 0.393 0.000 2.474 202 S HA 0.078 4.535 4.470 -0.022 0.000 0.320 202 S C -0.500 174.422 174.600 0.536 0.000 1.067 202 S CA -0.381 58.095 58.200 0.460 0.000 1.127 202 S CB 0.007 63.425 63.200 0.364 0.000 0.971 202 S HN 0.294 nan 8.310 nan 0.000 0.472 203 D N 4.080 124.820 120.400 0.566 0.000 2.383 203 D HA 0.082 4.709 4.640 -0.022 0.000 0.245 203 D C 0.079 176.533 176.300 0.257 0.000 1.263 203 D CA 0.115 54.383 54.000 0.447 0.000 0.936 203 D CB 0.445 41.470 40.800 0.375 0.000 1.053 203 D HN 0.618 nan 8.370 nan 0.000 0.507 204 E N 3.767 124.042 120.200 0.124 0.000 2.830 204 E HA 0.115 4.452 4.350 -0.022 0.000 0.225 204 E C 1.316 177.674 176.600 -0.403 0.000 1.109 204 E CA -0.240 56.125 56.400 -0.060 0.000 1.392 204 E CB 0.603 30.270 29.700 -0.054 0.000 1.349 204 E HN 0.554 nan 8.360 nan 0.000 0.433 205 I N -0.018 120.413 120.570 -0.230 0.000 2.676 205 I HA -0.208 3.949 4.170 -0.022 0.000 0.259 205 I C 1.046 176.975 176.117 -0.313 0.000 1.194 205 I CA 1.244 62.354 61.300 -0.317 0.000 1.473 205 I CB 0.173 37.993 38.000 -0.300 0.000 1.096 205 I HN 0.295 nan 8.210 nan 0.000 0.443 206 H N -0.298 118.704 119.070 -0.114 0.000 2.529 206 H HA 0.061 4.604 4.556 -0.022 0.000 0.277 206 H C 1.611 177.004 175.328 0.109 0.000 1.004 206 H CA 0.120 56.145 56.048 -0.039 0.000 1.167 206 H CB -0.143 29.536 29.762 -0.139 0.000 1.445 206 H HN 0.454 nan 8.280 nan 0.000 0.554 207 F N -0.555 119.357 119.950 -0.064 0.000 2.494 207 F HA -0.106 4.407 4.527 -0.022 0.000 0.298 207 F C 0.528 176.346 175.800 0.031 0.000 1.106 207 F CA 0.210 58.019 58.000 -0.318 0.000 1.452 207 F CB 0.198 38.637 39.000 -0.935 0.000 1.085 207 F HN 0.061 nan 8.300 nan 0.000 0.569 208 D N 1.517 122.239 120.400 0.536 0.000 2.367 208 D HA 0.170 4.797 4.640 -0.022 0.000 0.207 208 D C 0.714 177.139 176.300 0.207 0.000 1.034 208 D CA 0.360 54.562 54.000 0.337 0.000 0.861 208 D CB 0.347 41.437 40.800 0.483 0.000 0.943 208 D HN 0.355 nan 8.370 nan 0.000 0.515 209 L N 2.288 123.635 121.223 0.206 0.000 2.449 209 L HA 0.231 4.558 4.340 -0.022 0.000 0.255 209 L C -0.477 176.458 176.870 0.109 0.000 1.167 209 L CA -0.161 54.769 54.840 0.150 0.000 1.090 209 L CB 0.441 42.614 42.059 0.190 0.000 1.385 209 L HN -0.264 nan 8.230 nan 0.000 0.411 210 I N 2.282 122.911 120.570 0.099 0.000 2.378 210 I HA 0.340 4.497 4.170 -0.022 0.000 0.291 210 I C 0.422 176.597 176.117 0.095 0.000 0.992 210 I CA -0.782 60.577 61.300 0.098 0.000 1.154 210 I CB 1.626 39.708 38.000 0.137 0.000 1.315 210 I HN 0.351 nan 8.210 nan 0.000 0.448 211 M N 7.163 126.822 119.600 0.099 0.000 2.248 211 M HA 0.216 4.683 4.480 -0.022 0.000 0.337 211 M C -2.097 174.328 176.300 0.208 0.000 1.121 211 M CA -2.047 53.333 55.300 0.133 0.000 1.155 211 M CB -0.654 32.017 32.600 0.118 0.000 1.514 211 M HN 0.150 nan 8.290 nan 0.000 0.452 212 P HA 0.135 nan 4.420 nan 0.000 0.264 212 P C 0.755 178.090 177.300 0.058 0.000 1.183 212 P CA 1.028 64.171 63.100 0.073 0.000 0.763 212 P CB 0.401 32.123 31.700 0.036 0.000 0.807 213 G N 0.725 109.484 108.800 -0.068 0.000 2.195 213 G HA2 -0.202 3.744 3.960 -0.022 0.000 0.224 213 G HA3 -0.202 3.744 3.960 -0.022 0.000 0.224 213 G C -0.419 174.119 174.900 -0.603 0.000 0.990 213 G CA -0.419 44.479 45.100 -0.335 0.000 0.639 213 G HN 0.466 nan 8.290 nan 0.000 0.514 214 Y N -0.036 120.269 120.300 0.008 0.000 2.602 214 Y HA 0.779 5.316 4.550 -0.022 0.000 0.342 214 Y C 0.116 176.030 175.900 0.024 0.000 1.029 214 Y CA -1.061 57.048 58.100 0.015 0.000 1.080 214 Y CB 1.838 40.307 38.460 0.014 0.000 1.284 214 Y HN 0.113 nan 8.280 nan 0.000 0.485 215 E N 0.991 121.308 120.200 0.195 0.000 2.263 215 E HA 0.154 4.490 4.350 -0.022 0.000 0.268 215 E C -1.631 175.069 176.600 0.166 0.000 0.884 215 E CA -0.698 55.787 56.400 0.142 0.000 0.766 215 E CB 1.298 31.044 29.700 0.076 0.000 1.196 215 E HN 0.748 nan 8.360 nan 0.000 0.416 216 H N 2.692 121.827 119.070 0.109 0.000 2.562 216 H HA 0.302 4.845 4.556 -0.021 0.000 0.352 216 H C -1.087 174.308 175.328 0.113 0.000 1.125 216 H CA 0.462 56.585 56.048 0.124 0.000 1.379 216 H CB 1.320 31.184 29.762 0.171 0.000 1.464 216 H HN 0.377 nan 8.280 nan 0.000 0.563 217 T N 5.065 119.390 114.554 -0.382 0.000 2.847 217 T HA 0.157 4.494 4.350 -0.022 0.000 0.291 217 T C -0.346 174.208 174.700 -0.245 0.000 0.998 217 T CA -0.650 61.350 62.100 -0.166 0.000 0.967 217 T CB 1.074 69.866 68.868 -0.126 0.000 0.954 217 T HN 0.363 nan 8.240 nan 0.000 0.441 218 V N 5.346 125.242 119.914 -0.030 0.000 2.458 218 V HA 0.057 4.163 4.120 -0.022 0.000 0.287 218 V C 1.457 177.492 176.094 -0.099 0.000 1.009 218 V CA 0.260 62.491 62.300 -0.115 0.000 1.091 218 V CB -0.498 30.907 31.823 -0.696 0.000 0.960 218 V HN 0.953 nan 8.190 nan 0.000 0.476 219 F N 3.490 123.364 119.950 -0.127 0.000 2.063 219 F HA -0.335 4.179 4.527 -0.023 0.000 0.298 219 F C 2.488 178.209 175.800 -0.131 0.000 1.109 219 F CA 2.115 60.057 58.000 -0.097 0.000 1.212 219 F CB 0.264 39.248 39.000 -0.026 0.000 0.973 219 F HN 0.706 nan 8.300 nan 0.000 0.480 220 Q N -0.047 119.773 119.800 0.033 0.000 2.436 220 Q HA -0.124 4.203 4.340 -0.022 0.000 0.209 220 Q C 1.652 177.680 176.000 0.046 0.000 0.965 220 Q CA 1.222 57.013 55.803 -0.021 0.000 0.910 220 Q CB -0.434 28.295 28.738 -0.016 0.000 0.980 220 Q HN 0.399 nan 8.270 nan 0.000 0.491 221 S N 1.042 116.712 115.700 -0.049 0.000 2.522 221 S HA -0.046 4.411 4.470 -0.022 0.000 0.227 221 S C 1.862 176.526 174.600 0.106 0.000 0.986 221 S CA 0.440 58.678 58.200 0.063 0.000 0.929 221 S CB -0.617 62.539 63.200 -0.074 0.000 0.769 221 S HN 0.650 nan 8.310 nan 0.000 0.529 222 I N -1.662 118.961 120.570 0.088 0.000 3.419 222 I HA 0.333 4.490 4.170 -0.022 0.000 0.286 222 I C 0.070 176.233 176.117 0.076 0.000 1.268 222 I CA 0.223 61.574 61.300 0.085 0.000 1.414 222 I CB 0.087 38.140 38.000 0.089 0.000 1.074 222 I HN 0.130 nan 8.210 nan 0.000 0.457 223 D N 1.112 121.555 120.400 0.073 0.000 2.871 223 D HA 0.042 4.669 4.640 -0.022 0.000 0.209 223 D C 0.416 176.740 176.300 0.041 0.000 1.292 223 D CA -0.226 53.803 54.000 0.047 0.000 0.869 223 D CB 1.638 42.452 40.800 0.022 0.000 1.663 223 D HN -0.009 nan 8.370 nan 0.000 0.557 224 E N 2.161 122.391 120.200 0.049 0.000 2.038 224 E HA -0.231 4.106 4.350 -0.022 0.000 0.195 224 E C 1.374 177.976 176.600 0.004 0.000 1.000 224 E CA 1.566 57.995 56.400 0.049 0.000 0.803 224 E CB 0.138 29.869 29.700 0.052 0.000 0.750 224 E HN 0.495 nan 8.360 nan 0.000 0.448 225 Q N 0.572 120.365 119.800 -0.011 0.000 2.124 225 Q HA -0.112 4.215 4.340 -0.022 0.000 0.202 225 Q C 2.147 178.103 176.000 -0.073 0.000 0.977 225 Q CA 0.657 56.438 55.803 -0.038 0.000 0.850 225 Q CB -0.437 28.280 28.738 -0.034 0.000 0.901 225 Q HN 0.185 nan 8.270 nan 0.000 0.429 226 L N 0.166 121.340 121.223 -0.082 0.000 2.005 226 L HA -0.067 4.260 4.340 -0.022 0.000 0.207 226 L C 1.981 178.756 176.870 -0.157 0.000 1.072 226 L CA 2.136 56.890 54.840 -0.145 0.000 0.744 226 L CB -1.186 40.775 42.059 -0.165 0.000 0.895 226 L HN 0.172 nan 8.230 nan 0.000 0.433 227 A N -0.542 122.214 122.820 -0.107 0.000 1.903 227 A HA -0.313 3.994 4.320 -0.022 0.000 0.219 227 A C 1.981 179.459 177.584 -0.177 0.000 1.191 227 A CA 2.151 54.116 52.037 -0.119 0.000 0.638 227 A CB -1.158 17.816 19.000 -0.042 0.000 0.823 227 A HN 0.584 nan 8.150 nan 0.000 0.451 228 D N -0.124 120.193 120.400 -0.139 0.000 2.254 228 D HA -0.164 4.462 4.640 -0.022 0.000 0.201 228 D C 1.200 177.404 176.300 -0.160 0.000 0.998 228 D CA 1.860 55.776 54.000 -0.140 0.000 0.885 228 D CB -0.126 40.621 40.800 -0.088 0.000 0.915 228 D HN 0.869 nan 8.370 nan 0.000 0.460 229 K N -0.695 119.603 120.400 -0.171 0.000 3.239 229 K HA 0.348 4.655 4.320 -0.022 0.000 0.204 229 K C -0.669 175.804 176.600 -0.213 0.000 1.126 229 K CA -0.470 55.705 56.287 -0.186 0.000 0.948 229 K CB 0.679 33.081 32.500 -0.163 0.000 0.818 229 K HN -0.282 nan 8.250 nan 0.000 0.480 230 T N 1.263 115.684 114.554 -0.223 0.000 2.893 230 T HA 0.509 4.846 4.350 -0.022 0.000 0.293 230 T C -0.746 173.814 174.700 -0.233 0.000 1.027 230 T CA -0.603 61.370 62.100 -0.211 0.000 0.988 230 T CB 1.541 70.275 68.868 -0.224 0.000 1.043 230 T HN 0.240 nan 8.240 nan 0.000 0.461 231 I N 2.495 122.927 120.570 -0.230 0.000 2.410 231 I HA 0.317 4.474 4.170 -0.022 0.000 0.286 231 I C -0.169 175.620 176.117 -0.547 0.000 1.009 231 I CA -0.583 60.443 61.300 -0.457 0.000 1.111 231 I CB 1.848 39.461 38.000 -0.644 0.000 1.262 231 I HN 0.514 nan 8.210 nan 0.000 0.443 232 T N 6.330 120.632 114.554 -0.421 0.000 2.758 232 T HA 0.505 4.842 4.350 -0.022 0.000 0.285 232 T C -0.413 174.079 174.700 -0.347 0.000 0.981 232 T CA -0.297 61.654 62.100 -0.249 0.000 0.965 232 T CB 0.373 69.279 68.868 0.063 0.000 0.927 232 T HN 0.085 nan 8.240 nan 0.000 0.448 233 F N 2.731 122.688 119.950 0.011 0.000 2.411 233 F HA 0.576 5.090 4.527 -0.022 0.000 0.350 233 F C 1.236 176.990 175.800 -0.077 0.000 1.114 233 F CA -0.740 57.248 58.000 -0.020 0.000 1.135 233 F CB 1.176 40.172 39.000 -0.007 0.000 1.120 233 F HN 0.529 nan 8.300 nan 0.000 0.495 234 T N 0.248 114.854 114.554 0.087 0.000 2.843 234 T HA 0.947 5.284 4.350 -0.022 0.000 0.302 234 T C -0.977 173.748 174.700 0.043 0.000 1.232 234 T CA -0.706 61.350 62.100 -0.073 0.000 1.009 234 T CB 1.966 70.808 68.868 -0.043 0.000 1.254 234 T HN 1.115 nan 8.240 nan 0.000 0.504 235 A N 1.445 124.285 122.820 0.033 0.000 2.566 235 A HA 0.876 5.183 4.320 -0.022 0.000 0.290 235 A C -2.756 174.912 177.584 0.141 0.000 1.071 235 A CA -1.068 51.018 52.037 0.081 0.000 0.658 235 A CB 0.964 19.980 19.000 0.027 0.000 1.285 235 A HN 0.641 nan 8.150 nan 0.000 0.427 236 P HA 0.105 nan 4.420 nan 0.000 0.282 236 P C 0.996 178.419 177.300 0.204 0.000 1.327 236 P CA 0.921 64.125 63.100 0.174 0.000 0.949 236 P CB 0.608 32.203 31.700 -0.175 0.000 1.445 237 S N 1.174 116.928 115.700 0.091 0.000 2.353 237 S HA -0.165 4.291 4.470 -0.022 0.000 0.222 237 S C 1.966 176.633 174.600 0.113 0.000 1.035 237 S CA 1.049 59.294 58.200 0.076 0.000 1.025 237 S CB -0.786 62.427 63.200 0.021 0.000 0.902 237 S HN -0.051 nan 8.310 nan 0.000 0.440 238 K N 1.549 121.986 120.400 0.062 0.000 2.025 238 K HA 0.089 4.396 4.320 -0.022 0.000 0.207 238 K C 2.532 179.246 176.600 0.191 0.000 1.049 238 K CA 1.718 58.057 56.287 0.088 0.000 0.933 238 K CB -1.729 30.685 32.500 -0.143 0.000 0.714 238 K HN 0.552 nan 8.250 nan 0.000 0.438 239 T N 0.771 115.404 114.554 0.131 0.000 2.665 239 T HA -0.147 4.190 4.350 -0.022 0.000 0.268 239 T C 1.110 175.688 174.700 -0.202 0.000 1.035 239 T CA 1.562 63.632 62.100 -0.051 0.000 1.151 239 T CB -0.276 68.483 68.868 -0.181 0.000 0.862 239 T HN 0.128 nan 8.240 nan 0.000 0.438 240 F N 0.803 120.896 119.950 0.238 0.000 2.708 240 F HA 0.445 4.958 4.527 -0.023 0.000 0.300 240 F C 0.859 176.694 175.800 0.058 0.000 1.118 240 F CA -0.943 57.136 58.000 0.132 0.000 1.307 240 F CB -0.561 38.373 39.000 -0.110 0.000 0.986 240 F HN -0.030 nan 8.300 nan 0.000 0.522 241 N N 2.027 120.900 118.700 0.288 0.000 2.740 241 N HA -0.236 4.491 4.740 -0.022 0.000 0.248 241 N C -0.024 175.565 175.510 0.132 0.000 1.062 241 N CA 0.913 54.101 53.050 0.230 0.000 0.704 241 N CB -1.203 37.454 38.487 0.282 0.000 0.968 241 N HN 0.624 nan 8.380 nan 0.000 0.547 242 I N -4.111 116.524 120.570 0.108 0.000 3.283 242 I HA 0.530 4.687 4.170 -0.022 0.000 0.342 242 I C 1.273 177.407 176.117 0.028 0.000 1.510 242 I CA -0.300 61.025 61.300 0.041 0.000 1.006 242 I CB 0.354 38.350 38.000 -0.008 0.000 1.596 242 I HN 0.106 nan 8.210 nan 0.000 0.509 243 A N 1.303 124.153 122.820 0.050 0.000 2.216 243 A HA 0.150 4.457 4.320 -0.022 0.000 0.214 243 A C 2.017 179.613 177.584 0.020 0.000 1.160 243 A CA 1.317 53.375 52.037 0.035 0.000 0.725 243 A CB -0.643 18.390 19.000 0.055 0.000 0.784 243 A HN 0.670 nan 8.150 nan 0.000 0.472 244 G N -1.992 106.817 108.800 0.016 0.000 3.088 244 G HA2 0.195 4.141 3.960 -0.022 0.000 0.217 244 G HA3 0.195 4.141 3.960 -0.022 0.000 0.217 244 G C 1.063 175.952 174.900 -0.019 0.000 1.159 244 G CA 0.150 45.252 45.100 0.004 0.000 0.760 244 G HN 0.324 nan 8.290 nan 0.000 0.550 245 M N 0.481 120.061 119.600 -0.034 0.000 2.509 245 M HA 0.226 4.693 4.480 -0.022 0.000 0.250 245 M C 1.559 177.808 176.300 -0.086 0.000 1.132 245 M CA 0.195 55.457 55.300 -0.062 0.000 1.080 245 M CB -0.502 32.049 32.600 -0.081 0.000 1.408 245 M HN 0.297 nan 8.290 nan 0.000 0.484 246 G N 2.934 111.692 108.800 -0.071 0.000 2.367 246 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.295 246 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.295 246 G C -0.372 174.445 174.900 -0.139 0.000 1.019 246 G CA 0.414 45.463 45.100 -0.085 0.000 1.224 246 G HN 0.426 nan 8.290 nan 0.000 0.510 247 M N 0.433 119.957 119.600 -0.127 0.000 2.371 247 M HA 0.733 5.199 4.480 -0.022 0.000 0.287 247 M C -0.513 175.753 176.300 -0.056 0.000 1.149 247 M CA -0.864 54.339 55.300 -0.162 0.000 0.929 247 M CB 2.107 34.553 32.600 -0.256 0.000 1.683 247 M HN 0.346 nan 8.290 nan 0.000 0.470 248 S N 2.746 118.442 115.700 -0.007 0.000 2.595 248 S HA 0.715 5.172 4.470 -0.022 0.000 0.281 248 S C -1.328 173.349 174.600 0.128 0.000 1.117 248 S CA -1.002 57.239 58.200 0.068 0.000 0.873 248 S CB 1.758 65.011 63.200 0.088 0.000 1.108 248 S HN 0.691 nan 8.310 nan 0.000 0.477 249 N N 2.084 120.880 118.700 0.160 0.000 2.569 249 N HA 0.337 5.064 4.740 -0.022 0.000 0.254 249 N C -1.317 174.278 175.510 0.142 0.000 1.004 249 N CA -0.416 52.749 53.050 0.192 0.000 0.904 249 N CB 0.965 39.600 38.487 0.247 0.000 1.165 249 N HN 0.410 nan 8.380 nan 0.000 0.513 250 I N 3.331 123.948 120.570 0.078 0.000 2.352 250 I HA 0.285 4.442 4.170 -0.022 0.000 0.290 250 I C 0.433 176.507 176.117 -0.071 0.000 1.036 250 I CA -0.615 60.638 61.300 -0.080 0.000 1.336 250 I CB 0.344 38.192 38.000 -0.253 0.000 1.407 250 I HN 0.220 nan 8.210 nan 0.000 0.497 251 I N 7.907 128.454 120.570 -0.038 0.000 2.304 251 I HA 0.382 4.538 4.170 -0.022 0.000 0.291 251 I C 0.223 176.269 176.117 -0.119 0.000 1.018 251 I CA -0.424 60.912 61.300 0.060 0.000 1.260 251 I CB 0.631 38.812 38.000 0.302 0.000 1.390 251 I HN 0.350 nan 8.210 nan 0.000 0.475 252 I N 6.445 126.911 120.570 -0.174 0.000 2.503 252 I HA 0.212 4.369 4.170 -0.022 0.000 0.282 252 I C 1.086 176.886 176.117 -0.528 0.000 1.059 252 I CA -0.494 60.610 61.300 -0.327 0.000 1.081 252 I CB 2.151 39.983 38.000 -0.281 0.000 1.210 252 I HN 0.577 nan 8.210 nan 0.000 0.450 253 K N 4.479 124.360 120.400 -0.865 0.000 2.007 253 K HA -0.051 4.256 4.320 -0.022 0.000 0.206 253 K C 1.114 177.371 176.600 -0.571 0.000 1.047 253 K CA 0.950 56.437 56.287 -1.334 0.000 0.937 253 K CB 0.116 31.839 32.500 -1.295 0.000 0.718 253 K HN 0.557 nan 8.250 nan 0.000 0.438 254 N N 1.755 120.242 118.700 -0.355 0.000 2.417 254 N HA -0.034 4.693 4.740 -0.022 0.000 0.272 254 N C -2.106 173.350 175.510 -0.091 0.000 1.304 254 N CA -0.914 52.033 53.050 -0.172 0.000 0.906 254 N CB 1.227 39.629 38.487 -0.141 0.000 1.135 254 N HN 0.053 nan 8.380 nan 0.000 0.483 255 P HA -0.141 nan 4.420 nan 0.000 0.216 255 P C 0.766 178.094 177.300 0.047 0.000 1.153 255 P CA 1.172 64.287 63.100 0.025 0.000 0.858 255 P CB 0.283 32.010 31.700 0.044 0.000 0.789 256 D N -0.904 119.524 120.400 0.047 0.000 2.097 256 D HA -0.126 4.501 4.640 -0.022 0.000 0.197 256 D C 1.838 178.224 176.300 0.143 0.000 0.984 256 D CA 0.990 55.039 54.000 0.081 0.000 0.826 256 D CB -0.638 40.205 40.800 0.070 0.000 0.973 256 D HN 0.027 nan 8.370 nan 0.000 0.460 257 I N -0.055 120.594 120.570 0.132 0.000 2.226 257 I HA -0.229 3.927 4.170 -0.022 0.000 0.245 257 I C 2.629 178.923 176.117 0.294 0.000 1.100 257 I CA 0.875 62.312 61.300 0.230 0.000 1.374 257 I CB -0.283 37.680 38.000 -0.060 0.000 1.057 257 I HN 0.040 nan 8.210 nan 0.000 0.413 258 R N 1.200 121.777 120.500 0.129 0.000 2.081 258 R HA -0.187 4.140 4.340 -0.022 0.000 0.235 258 R C 2.108 178.531 176.300 0.205 0.000 1.131 258 R CA 1.686 57.866 56.100 0.133 0.000 0.960 258 R CB -0.063 30.265 30.300 0.046 0.000 0.856 258 R HN 0.403 nan 8.270 nan 0.000 0.436 259 E N -0.308 119.983 120.200 0.153 0.000 2.107 259 E HA -0.148 4.188 4.350 -0.022 0.000 0.191 259 E C 2.182 178.850 176.600 0.112 0.000 0.982 259 E CA 0.852 57.324 56.400 0.120 0.000 0.809 259 E CB 0.019 29.769 29.700 0.083 0.000 0.756 259 E HN 0.344 nan 8.360 nan 0.000 0.459 260 R N 0.034 120.620 120.500 0.144 0.000 2.092 260 R HA -0.096 4.231 4.340 -0.022 0.000 0.231 260 R C 2.181 178.486 176.300 0.009 0.000 1.119 260 R CA 1.047 57.173 56.100 0.043 0.000 0.970 260 R CB -0.295 30.026 30.300 0.036 0.000 0.864 260 R HN 0.165 nan 8.270 nan 0.000 0.440 261 F N 1.455 121.455 119.950 0.085 0.000 2.186 261 F HA -0.156 4.357 4.527 -0.023 0.000 0.299 261 F C 2.054 177.864 175.800 0.017 0.000 1.090 261 F CA 1.497 59.545 58.000 0.081 0.000 1.307 261 F CB -0.160 38.945 39.000 0.175 0.000 1.019 261 F HN -0.144 nan 8.300 nan 0.000 0.489 262 T N 1.244 115.888 114.554 0.150 0.000 2.737 262 T HA -0.202 4.135 4.350 -0.022 0.000 0.265 262 T C 1.870 176.530 174.700 -0.066 0.000 1.038 262 T CA 1.804 63.934 62.100 0.050 0.000 1.144 262 T CB -0.333 68.605 68.868 0.117 0.000 0.866 262 T HN 0.422 nan 8.240 nan 0.000 0.434 263 K N 1.146 121.515 120.400 -0.052 0.000 2.147 263 K HA -0.007 4.299 4.320 -0.022 0.000 0.205 263 K C 2.502 179.025 176.600 -0.128 0.000 1.049 263 K CA 1.650 57.894 56.287 -0.072 0.000 0.936 263 K CB -0.372 32.096 32.500 -0.054 0.000 0.722 263 K HN 0.184 nan 8.250 nan 0.000 0.446 264 S N 0.698 116.277 115.700 -0.202 0.000 2.406 264 S HA -0.071 4.386 4.470 -0.022 0.000 0.228 264 S C 2.170 176.607 174.600 -0.272 0.000 1.020 264 S CA 0.555 58.606 58.200 -0.249 0.000 0.965 264 S CB -0.216 62.781 63.200 -0.337 0.000 0.798 264 S HN 0.464 nan 8.310 nan 0.000 0.488 265 R N 0.553 120.842 120.500 -0.352 0.000 2.075 265 R HA -0.062 4.265 4.340 -0.022 0.000 0.232 265 R C 1.066 177.266 176.300 -0.167 0.000 1.126 265 R CA 1.774 57.686 56.100 -0.313 0.000 0.963 265 R CB -0.423 29.668 30.300 -0.349 0.000 0.858 265 R HN 0.366 nan 8.270 nan 0.000 0.435 266 D N -0.012 120.313 120.400 -0.125 0.000 2.348 266 D HA -0.061 4.566 4.640 -0.022 0.000 0.216 266 D C 1.012 177.276 176.300 -0.060 0.000 0.970 266 D CA 0.961 54.917 54.000 -0.073 0.000 0.889 266 D CB 0.293 41.066 40.800 -0.044 0.000 0.912 266 D HN 0.345 nan 8.370 nan 0.000 0.524 267 A N 0.044 122.817 122.820 -0.079 0.000 2.348 267 A HA 0.158 4.465 4.320 -0.022 0.000 0.224 267 A C 1.777 179.324 177.584 -0.061 0.000 1.227 267 A CA 0.808 52.808 52.037 -0.060 0.000 0.885 267 A CB 0.073 19.035 19.000 -0.064 0.000 0.933 267 A HN 0.276 nan 8.150 nan 0.000 0.506 268 T N -3.722 110.785 114.554 -0.078 0.000 3.447 268 T HA 0.048 4.385 4.350 -0.022 0.000 0.218 268 T C 1.929 176.591 174.700 -0.064 0.000 0.972 268 T CA 1.135 63.192 62.100 -0.072 0.000 1.264 268 T CB -0.662 68.151 68.868 -0.092 0.000 1.284 268 T HN 0.472 nan 8.240 nan 0.000 0.361 269 S N 0.981 116.632 115.700 -0.082 0.000 2.486 269 S HA 0.525 4.982 4.470 -0.022 0.000 0.220 269 S C 1.464 176.023 174.600 -0.067 0.000 1.011 269 S CA 0.482 58.639 58.200 -0.071 0.000 0.921 269 S CB -0.783 62.368 63.200 -0.082 0.000 0.785 269 S HN 1.654 nan 8.310 nan 0.000 0.517 270 G N 1.646 110.398 108.800 -0.081 0.000 2.782 270 G HA2 -0.229 3.718 3.960 -0.022 0.000 0.228 270 G HA3 -0.229 3.718 3.960 -0.022 0.000 0.228 270 G C -0.391 174.404 174.900 -0.175 0.000 1.372 270 G CA -0.210 44.837 45.100 -0.089 0.000 0.862 270 G HN 0.709 nan 8.290 nan 0.000 0.547 271 M N 0.951 120.371 119.600 -0.300 0.000 2.235 271 M HA 0.504 4.971 4.480 -0.022 0.000 0.351 271 M C -2.069 173.793 176.300 -0.730 0.000 1.178 271 M CA -1.559 53.484 55.300 -0.427 0.000 1.143 271 M CB 1.090 33.444 32.600 -0.410 0.000 1.530 271 M HN 0.306 nan 8.290 nan 0.000 0.461 272 P HA 0.170 nan 4.420 nan 0.000 0.282 272 P C -1.030 176.115 177.300 -0.259 0.000 1.274 272 P CA 0.242 63.152 63.100 -0.318 0.000 0.770 272 P CB 0.082 31.655 31.700 -0.211 0.000 0.867 273 F N -0.380 119.650 119.950 0.133 0.000 2.721 273 F HA 0.064 4.576 4.527 -0.024 0.000 0.301 273 F C 1.615 177.506 175.800 0.151 0.000 1.096 273 F CA -0.249 57.872 58.000 0.201 0.000 1.308 273 F CB 0.099 39.249 39.000 0.251 0.000 1.086 273 F HN 0.181 nan 8.300 nan 0.000 0.587 274 T N 0.313 114.969 114.554 0.170 0.000 2.765 274 T HA -0.154 4.183 4.350 -0.022 0.000 0.275 274 T C 1.479 176.262 174.700 0.139 0.000 1.007 274 T CA 1.015 63.152 62.100 0.062 0.000 1.175 274 T CB 0.637 69.447 68.868 -0.096 0.000 0.993 274 T HN 0.367 nan 8.240 nan 0.000 0.510 275 T N 4.212 118.859 114.554 0.154 0.000 2.894 275 T HA 0.079 4.416 4.350 -0.022 0.000 0.258 275 T C 1.900 176.722 174.700 0.204 0.000 1.043 275 T CA 0.906 63.143 62.100 0.229 0.000 1.141 275 T CB -0.178 68.804 68.868 0.190 0.000 0.873 275 T HN 0.634 nan 8.240 nan 0.000 0.449 276 L N 0.530 121.817 121.223 0.108 0.000 2.492 276 L HA 0.282 4.609 4.340 -0.022 0.000 0.223 276 L C 2.832 179.662 176.870 -0.067 0.000 1.132 276 L CA 0.554 55.413 54.840 0.032 0.000 0.850 276 L CB -0.518 41.564 42.059 0.039 0.000 0.966 276 L HN 0.394 nan 8.230 nan 0.000 0.454 277 G N -0.256 108.475 108.800 -0.114 0.000 2.433 277 G HA2 -0.278 3.668 3.960 -0.022 0.000 0.216 277 G HA3 -0.278 3.668 3.960 -0.022 0.000 0.216 277 G C 1.293 176.040 174.900 -0.255 0.000 1.186 277 G CA 0.613 45.573 45.100 -0.233 0.000 0.779 277 G HN 0.259 nan 8.290 nan 0.000 0.543 278 Y N 0.712 120.921 120.300 -0.152 0.000 2.145 278 Y HA -0.070 4.467 4.550 -0.021 0.000 0.286 278 Y C 2.830 178.693 175.900 -0.062 0.000 1.145 278 Y CA 1.540 59.501 58.100 -0.231 0.000 1.148 278 Y CB -0.146 38.035 38.460 -0.465 0.000 0.981 278 Y HN 0.084 nan 8.280 nan 0.000 0.507 279 K N 0.888 121.272 120.400 -0.027 0.000 2.063 279 K HA -0.155 4.152 4.320 -0.022 0.000 0.208 279 K C 2.165 178.640 176.600 -0.208 0.000 1.048 279 K CA 1.456 57.601 56.287 -0.238 0.000 0.928 279 K CB -0.743 31.348 32.500 -0.681 0.000 0.713 279 K HN 0.235 nan 8.250 nan 0.000 0.442 280 A N -0.100 122.607 122.820 -0.188 0.000 1.933 280 A HA -0.198 4.109 4.320 -0.022 0.000 0.218 280 A C 2.619 180.022 177.584 -0.302 0.000 1.175 280 A CA 1.800 53.705 52.037 -0.221 0.000 0.628 280 A CB -1.306 17.584 19.000 -0.183 0.000 0.814 280 A HN 0.578 nan 8.150 nan 0.000 0.444 281 C N -0.551 118.598 119.300 -0.251 0.000 2.453 281 C HA -0.079 4.368 4.460 -0.022 0.000 0.277 281 C C 2.611 177.269 174.990 -0.552 0.000 1.262 281 C CA 1.503 60.250 59.018 -0.452 0.000 1.718 281 C CB -1.076 26.548 27.740 -0.193 0.000 2.031 281 C HN 0.760 nan 8.230 nan 0.000 0.480 282 E N 0.114 120.171 120.200 -0.239 0.000 2.058 282 E HA -0.202 4.135 4.350 -0.022 0.000 0.194 282 E C 2.007 178.489 176.600 -0.196 0.000 0.997 282 E CA 1.874 58.166 56.400 -0.180 0.000 0.801 282 E CB -0.238 29.450 29.700 -0.020 0.000 0.746 282 E HN 0.735 nan 8.360 nan 0.000 0.450 283 I N 0.512 120.946 120.570 -0.227 0.000 2.179 283 I HA -0.352 3.805 4.170 -0.022 0.000 0.242 283 I C 2.656 178.595 176.117 -0.296 0.000 1.088 283 I CA 0.839 62.013 61.300 -0.210 0.000 1.357 283 I CB -0.386 37.492 38.000 -0.204 0.000 1.051 283 I HN 0.360 nan 8.210 nan 0.000 0.409 284 C N 0.079 119.062 119.300 -0.528 0.000 2.393 284 C HA -0.247 4.200 4.460 -0.022 0.000 0.276 284 C C 2.751 177.344 174.990 -0.661 0.000 1.215 284 C CA 0.905 59.384 59.018 -0.899 0.000 1.743 284 C CB -1.212 25.528 27.740 -1.668 0.000 2.044 284 C HN 0.459 nan 8.230 nan 0.000 0.464 285 Y N 0.630 120.544 120.300 -0.643 0.000 2.224 285 Y HA -0.217 4.321 4.550 -0.020 0.000 0.289 285 Y C 2.620 178.532 175.900 0.019 0.000 1.146 285 Y CA 1.062 58.936 58.100 -0.377 0.000 1.182 285 Y CB -0.183 38.093 38.460 -0.307 0.000 0.983 285 Y HN 0.446 nan 8.280 nan 0.000 0.524 286 K N -0.226 120.241 120.400 0.111 0.000 2.186 286 K HA -0.069 4.238 4.320 -0.022 0.000 0.202 286 K C 1.135 177.798 176.600 0.105 0.000 1.052 286 K CA 1.158 57.512 56.287 0.112 0.000 0.965 286 K CB 0.099 32.630 32.500 0.051 0.000 0.746 286 K HN 0.400 nan 8.250 nan 0.000 0.457 287 E N -1.030 119.203 120.200 0.055 0.000 2.572 287 E HA 0.076 4.413 4.350 -0.022 0.000 0.220 287 E C 0.467 177.143 176.600 0.127 0.000 0.945 287 E CA -0.053 56.395 56.400 0.080 0.000 1.070 287 E CB 0.842 30.561 29.700 0.032 0.000 1.090 287 E HN 0.130 nan 8.360 nan 0.000 0.506 288 C N 1.210 120.581 119.300 0.117 0.000 2.668 288 C HA 0.268 4.714 4.460 -0.022 0.000 0.301 288 C C 2.101 177.420 174.990 0.548 0.000 1.351 288 C CA -0.280 58.891 59.018 0.256 0.000 1.757 288 C CB -0.884 26.898 27.740 0.070 0.000 2.179 288 C HN 0.565 nan 8.230 nan 0.000 0.586 289 G N 1.605 110.698 108.800 0.488 0.000 2.422 289 G HA2 -0.182 3.765 3.960 -0.022 0.000 0.218 289 G HA3 -0.182 3.765 3.960 -0.022 0.000 0.218 289 G C 1.804 176.929 174.900 0.375 0.000 1.146 289 G CA 0.742 46.145 45.100 0.506 0.000 0.769 289 G HN 0.437 nan 8.290 nan 0.000 0.547 290 K N -0.279 120.328 120.400 0.345 0.000 2.097 290 K HA -0.087 4.220 4.320 -0.022 0.000 0.205 290 K C 2.006 178.788 176.600 0.304 0.000 1.050 290 K CA 0.830 57.316 56.287 0.331 0.000 0.938 290 K CB -0.478 32.274 32.500 0.421 0.000 0.718 290 K HN 0.562 nan 8.250 nan 0.000 0.442 291 W N 2.116 123.393 121.300 -0.039 0.000 2.355 291 W HA -0.232 4.416 4.660 -0.020 0.000 0.309 291 W C 1.934 178.446 176.519 -0.012 0.000 1.206 291 W CA 1.197 58.308 57.345 -0.390 0.000 1.284 291 W CB -0.397 28.731 29.460 -0.553 0.000 1.145 291 W HN 0.050 nan 8.180 nan 0.000 0.502 292 L N 1.365 122.771 121.223 0.305 0.000 2.042 292 L HA -0.245 4.082 4.340 -0.022 0.000 0.210 292 L C 1.950 178.736 176.870 -0.140 0.000 1.076 292 L CA 2.531 57.386 54.840 0.025 0.000 0.749 292 L CB -1.186 40.988 42.059 0.192 0.000 0.893 292 L HN -0.018 nan 8.230 nan 0.000 0.432 293 D N -0.400 119.992 120.400 -0.013 0.000 2.117 293 D HA -0.141 4.485 4.640 -0.022 0.000 0.197 293 D C 2.065 178.286 176.300 -0.131 0.000 0.987 293 D CA 1.503 55.480 54.000 -0.039 0.000 0.829 293 D CB -0.345 40.479 40.800 0.040 0.000 0.961 293 D HN 0.559 nan 8.370 nan 0.000 0.460 294 G N 0.497 109.219 108.800 -0.131 0.000 2.418 294 G HA2 -0.271 3.675 3.960 -0.022 0.000 0.217 294 G HA3 -0.271 3.675 3.960 -0.022 0.000 0.217 294 G C 1.938 176.417 174.900 -0.702 0.000 1.158 294 G CA 0.913 45.910 45.100 -0.171 0.000 0.771 294 G HN 0.380 nan 8.290 nan 0.000 0.545 295 C N 0.398 119.045 119.300 -1.089 0.000 2.429 295 C HA 0.036 4.482 4.460 -0.022 0.000 0.277 295 C C 2.877 177.446 174.990 -0.701 0.000 1.262 295 C CA 0.809 58.965 59.018 -1.437 0.000 1.733 295 C CB -1.032 25.882 27.740 -1.377 0.000 2.010 295 C HN 0.470 nan 8.230 nan 0.000 0.483 296 I N 0.624 120.946 120.570 -0.414 0.000 2.226 296 I HA -0.211 3.945 4.170 -0.022 0.000 0.245 296 I C 2.618 178.633 176.117 -0.171 0.000 1.100 296 I CA 1.719 62.900 61.300 -0.199 0.000 1.374 296 I CB -0.506 37.432 38.000 -0.103 0.000 1.057 296 I HN 0.427 nan 8.210 nan 0.000 0.413 297 K N 0.391 120.669 120.400 -0.205 0.000 2.032 297 K HA -0.151 4.156 4.320 -0.022 0.000 0.209 297 K C 2.040 178.553 176.600 -0.144 0.000 1.048 297 K CA 1.410 57.615 56.287 -0.138 0.000 0.927 297 K CB -0.317 32.111 32.500 -0.120 0.000 0.712 297 K HN 0.145 nan 8.250 nan 0.000 0.441 298 V N 1.842 121.599 119.914 -0.263 0.000 2.343 298 V HA -0.242 3.864 4.120 -0.022 0.000 0.247 298 V C 2.179 178.226 176.094 -0.078 0.000 1.051 298 V CA 1.636 63.820 62.300 -0.193 0.000 1.036 298 V CB -0.469 31.132 31.823 -0.370 0.000 0.654 298 V HN 0.284 nan 8.190 nan 0.000 0.451 299 I N 0.465 120.978 120.570 -0.095 0.000 2.226 299 I HA -0.249 3.907 4.170 -0.022 0.000 0.245 299 I C 2.344 178.477 176.117 0.027 0.000 1.100 299 I CA 2.084 63.386 61.300 0.003 0.000 1.374 299 I CB -0.417 37.598 38.000 0.024 0.000 1.057 299 I HN 0.383 nan 8.210 nan 0.000 0.413 300 D N 1.063 121.466 120.400 0.005 0.000 2.144 300 D HA -0.221 4.406 4.640 -0.022 0.000 0.200 300 D C 2.209 178.532 176.300 0.037 0.000 0.978 300 D CA 1.206 55.224 54.000 0.030 0.000 0.833 300 D CB -0.005 40.809 40.800 0.023 0.000 0.961 300 D HN -0.005 nan 8.370 nan 0.000 0.470 301 K N 0.042 120.455 120.400 0.021 0.000 2.148 301 K HA -0.120 4.187 4.320 -0.022 0.000 0.204 301 K C 1.468 178.099 176.600 0.052 0.000 1.050 301 K CA 0.814 57.121 56.287 0.033 0.000 0.942 301 K CB -0.044 32.469 32.500 0.020 0.000 0.724 301 K HN 0.139 nan 8.250 nan 0.000 0.446 302 N N 1.552 120.286 118.700 0.057 0.000 2.171 302 N HA -0.182 4.545 4.740 -0.022 0.000 0.184 302 N C 1.821 177.387 175.510 0.093 0.000 1.021 302 N CA 1.414 54.508 53.050 0.074 0.000 0.854 302 N CB -0.318 38.215 38.487 0.077 0.000 0.994 302 N HN 0.449 nan 8.380 nan 0.000 0.426 303 Q N 0.743 120.600 119.800 0.095 0.000 2.170 303 Q HA -0.049 4.278 4.340 -0.022 0.000 0.203 303 Q C 1.668 177.738 176.000 0.116 0.000 0.976 303 Q CA 1.235 57.105 55.803 0.111 0.000 0.858 303 Q CB -0.221 28.574 28.738 0.095 0.000 0.907 303 Q HN 0.240 nan 8.270 nan 0.000 0.433 304 R N 0.234 120.792 120.500 0.096 0.000 2.115 304 R HA 0.097 4.424 4.340 -0.022 0.000 0.226 304 R C 2.236 178.598 176.300 0.103 0.000 1.100 304 R CA 1.206 57.362 56.100 0.093 0.000 0.980 304 R CB -0.111 30.232 30.300 0.072 0.000 0.875 304 R HN 0.335 nan 8.270 nan 0.000 0.445 305 I N 0.053 120.682 120.570 0.099 0.000 2.233 305 I HA -0.235 3.922 4.170 -0.022 0.000 0.243 305 I C 2.100 178.304 176.117 0.145 0.000 1.093 305 I CA 1.060 62.421 61.300 0.103 0.000 1.380 305 I CB -0.174 37.872 38.000 0.075 0.000 1.067 305 I HN -0.043 nan 8.210 nan 0.000 0.413 306 V N 1.175 121.184 119.914 0.158 0.000 2.332 306 V HA -0.338 3.768 4.120 -0.022 0.000 0.248 306 V C 2.522 178.821 176.094 0.342 0.000 1.055 306 V CA 2.071 64.512 62.300 0.235 0.000 1.038 306 V CB -0.769 31.214 31.823 0.266 0.000 0.651 306 V HN 0.433 nan 8.190 nan 0.000 0.450 307 K N 0.243 120.799 120.400 0.261 0.000 2.057 307 K HA -0.279 4.028 4.320 -0.022 0.000 0.207 307 K C 1.945 178.667 176.600 0.204 0.000 1.049 307 K CA 2.245 58.677 56.287 0.243 0.000 0.931 307 K CB -0.296 32.296 32.500 0.154 0.000 0.714 307 K HN 0.573 nan 8.250 nan 0.000 0.440 308 D N -0.550 119.942 120.400 0.152 0.000 2.178 308 D HA -0.181 4.446 4.640 -0.022 0.000 0.202 308 D C 1.775 178.120 176.300 0.074 0.000 0.974 308 D CA 0.758 54.816 54.000 0.098 0.000 0.841 308 D CB -0.101 40.747 40.800 0.081 0.000 0.953 308 D HN 0.272 nan 8.370 nan 0.000 0.478 309 F N 0.089 120.017 119.950 -0.037 0.000 2.095 309 F HA -0.151 4.363 4.527 -0.021 0.000 0.298 309 F C 1.557 177.242 175.800 -0.191 0.000 1.104 309 F CA 1.531 59.434 58.000 -0.162 0.000 1.232 309 F CB -0.573 38.241 39.000 -0.310 0.000 0.987 309 F HN -0.012 nan 8.300 nan 0.000 0.475 310 F N 0.753 120.660 119.950 -0.072 0.000 2.259 310 F HA -0.076 4.437 4.527 -0.023 0.000 0.298 310 F C 2.349 178.043 175.800 -0.177 0.000 1.088 310 F CA 1.337 59.231 58.000 -0.177 0.000 1.358 310 F CB -0.610 38.366 39.000 -0.041 0.000 1.040 310 F HN 0.018 nan 8.300 nan 0.000 0.505 311 E N -0.168 120.058 120.200 0.043 0.000 2.204 311 E HA -0.128 4.209 4.350 -0.022 0.000 0.194 311 E C 2.211 178.762 176.600 -0.081 0.000 0.989 311 E CA 1.002 57.398 56.400 -0.006 0.000 0.824 311 E CB -0.066 29.642 29.700 0.014 0.000 0.756 311 E HN 0.240 nan 8.360 nan 0.000 0.477 312 V N 1.559 121.382 119.914 -0.150 0.000 2.426 312 V HA -0.119 3.988 4.120 -0.022 0.000 0.242 312 V C 1.652 177.575 176.094 -0.285 0.000 1.036 312 V CA 1.280 63.471 62.300 -0.182 0.000 1.044 312 V CB -0.174 31.554 31.823 -0.158 0.000 0.688 312 V HN 0.263 nan 8.190 nan 0.000 0.462 313 N N -1.067 117.343 118.700 -0.483 0.000 2.432 313 N HA 0.038 4.764 4.740 -0.022 0.000 0.174 313 N C 0.298 175.242 175.510 -0.943 0.000 1.037 313 N CA 0.688 53.329 53.050 -0.683 0.000 0.892 313 N CB 0.350 38.347 38.487 -0.817 0.000 1.049 313 N HN 0.511 nan 8.380 nan 0.000 0.442 314 H N -0.361 118.595 119.070 -0.191 0.000 2.562 314 H HA 0.228 4.771 4.556 -0.022 0.000 0.230 314 H C -1.987 173.340 175.328 -0.001 0.000 1.415 314 H CA -1.118 54.910 56.048 -0.034 0.000 1.454 314 H CB 1.778 31.589 29.762 0.081 0.000 1.716 314 H HN -0.002 nan 8.280 nan 0.000 0.538 315 P HA -0.216 nan 4.420 nan 0.000 0.218 315 P C 1.766 179.049 177.300 -0.029 0.000 1.146 315 P CA 1.241 64.334 63.100 -0.012 0.000 0.813 315 P CB 0.408 32.085 31.700 -0.038 0.000 0.778 316 E N -0.095 120.091 120.200 -0.024 0.000 2.418 316 E HA -0.086 4.250 4.350 -0.022 0.000 0.197 316 E C 0.554 177.066 176.600 -0.146 0.000 1.026 316 E CA 0.545 56.906 56.400 -0.066 0.000 0.862 316 E CB -0.576 29.098 29.700 -0.044 0.000 0.799 316 E HN 0.276 nan 8.360 nan 0.000 0.518 317 I N 1.351 121.811 120.570 -0.183 0.000 2.428 317 I HA 0.239 4.396 4.170 -0.022 0.000 0.296 317 I C 0.147 175.980 176.117 -0.473 0.000 0.985 317 I CA -0.649 60.361 61.300 -0.484 0.000 1.260 317 I CB 1.240 38.804 38.000 -0.727 0.000 1.389 317 I HN -0.212 nan 8.210 nan 0.000 0.484 318 K N 4.972 125.035 120.400 -0.561 0.000 2.397 318 K HA 0.709 5.016 4.320 -0.022 0.000 0.253 318 K C -0.969 175.414 176.600 -0.361 0.000 0.932 318 K CA -0.647 55.435 56.287 -0.341 0.000 0.795 318 K CB 2.310 34.702 32.500 -0.180 0.000 1.159 318 K HN 0.646 nan 8.250 nan 0.000 0.424 319 A N 4.391 127.113 122.820 -0.164 0.000 2.978 319 A HA 0.349 4.656 4.320 -0.022 0.000 0.341 319 A C -2.425 175.206 177.584 0.078 0.000 1.105 319 A CA -1.489 50.529 52.037 -0.031 0.000 0.819 319 A CB -0.019 19.074 19.000 0.155 0.000 1.080 319 A HN 0.395 nan 8.150 nan 0.000 0.476 320 P HA 0.207 nan 4.420 nan 0.000 0.272 320 P C 0.017 177.378 177.300 0.103 0.000 1.223 320 P CA -0.041 63.117 63.100 0.096 0.000 0.784 320 P CB 0.908 32.676 31.700 0.114 0.000 0.923 321 L N 2.121 123.398 121.223 0.091 0.000 2.483 321 L HA 0.194 4.521 4.340 -0.022 0.000 0.275 321 L C 1.147 178.040 176.870 0.039 0.000 1.220 321 L CA -0.140 54.745 54.840 0.076 0.000 0.833 321 L CB -0.308 41.803 42.059 0.086 0.000 1.102 321 L HN 0.372 nan 8.230 nan 0.000 0.490 322 I N -1.697 118.867 120.570 -0.010 0.000 2.982 322 I HA 0.360 4.517 4.170 -0.022 0.000 0.312 322 I C 0.266 176.229 176.117 -0.256 0.000 1.041 322 I CA -0.756 60.477 61.300 -0.111 0.000 1.053 322 I CB 1.789 39.726 38.000 -0.105 0.000 1.248 322 I HN 0.607 nan 8.210 nan 0.000 0.471 323 E N 2.013 121.955 120.200 -0.429 0.000 2.251 323 E HA 0.300 4.637 4.350 -0.022 0.000 0.194 323 E C 0.686 177.082 176.600 -0.339 0.000 0.964 323 E CA 0.165 56.127 56.400 -0.731 0.000 0.868 323 E CB 0.625 29.774 29.700 -0.919 0.000 0.828 323 E HN 0.877 nan 8.360 nan 0.000 0.481 324 G N 0.628 109.270 108.800 -0.263 0.000 2.708 324 G HA2 0.473 4.420 3.960 -0.022 0.000 0.289 324 G HA3 0.473 4.420 3.960 -0.022 0.000 0.289 324 G C -0.532 174.251 174.900 -0.195 0.000 1.416 324 G CA -0.060 44.945 45.100 -0.157 0.000 0.829 324 G HN 0.124 nan 8.290 nan 0.000 0.480 325 T N -3.248 111.212 114.554 -0.156 0.000 0.541 325 T HA -0.257 4.079 4.350 -0.022 0.000 0.774 325 T C 0.203 174.830 174.700 -0.121 0.000 0.992 325 T CA 1.381 63.314 62.100 -0.278 0.000 4.077 325 T CB -1.269 67.201 68.868 -0.664 0.000 2.303 325 T HN 2.223 nan 8.240 nan 0.000 0.398 326 Y N -0.086 120.193 120.300 -0.035 0.000 2.720 326 Y HA 0.724 5.260 4.550 -0.023 0.000 0.277 326 Y C 0.221 176.122 175.900 0.002 0.000 1.144 326 Y CA -1.355 56.746 58.100 0.002 0.000 1.221 326 Y CB 0.169 38.657 38.460 0.047 0.000 1.163 326 Y HN 0.590 nan 8.280 nan 0.000 0.537 327 L N 2.610 123.798 121.223 -0.058 0.000 2.294 327 L HA 0.413 4.739 4.340 -0.022 0.000 0.283 327 L C -0.443 176.419 176.870 -0.015 0.000 1.015 327 L CA -0.699 54.128 54.840 -0.021 0.000 0.831 327 L CB 1.805 43.752 42.059 -0.186 0.000 1.217 327 L HN 0.310 nan 8.230 nan 0.000 0.420 328 Q N 3.406 123.267 119.800 0.101 0.000 2.257 328 Q HA 0.176 4.503 4.340 -0.022 0.000 0.255 328 Q C -1.235 174.900 176.000 0.225 0.000 0.920 328 Q CA -0.521 55.357 55.803 0.126 0.000 0.927 328 Q CB 1.627 30.453 28.738 0.146 0.000 1.229 328 Q HN 0.644 nan 8.270 nan 0.000 0.433 329 W N 7.301 128.556 121.300 -0.075 0.000 2.387 329 W HA 0.378 5.024 4.660 -0.023 0.000 0.310 329 W C -1.233 175.306 176.519 0.033 0.000 1.181 329 W CA -0.692 56.617 57.345 -0.060 0.000 1.333 329 W CB 0.493 29.872 29.460 -0.137 0.000 1.286 329 W HN 0.575 nan 8.180 nan 0.000 0.455 330 I N 5.486 125.979 120.570 -0.128 0.000 2.362 330 I HA 0.037 4.193 4.170 -0.022 0.000 0.289 330 I C 0.130 176.007 176.117 -0.399 0.000 0.994 330 I CA -0.551 60.580 61.300 -0.282 0.000 1.158 330 I CB 1.299 39.082 38.000 -0.362 0.000 1.315 330 I HN 0.203 nan 8.210 nan 0.000 0.451 331 D N 6.192 126.320 120.400 -0.454 0.000 2.359 331 D HA 0.112 4.738 4.640 -0.022 0.000 0.250 331 D C 0.024 175.893 176.300 -0.720 0.000 1.264 331 D CA 0.237 53.812 54.000 -0.708 0.000 0.911 331 D CB 0.397 40.901 40.800 -0.492 0.000 1.056 331 D HN 0.328 nan 8.370 nan 0.000 0.499 332 F N 2.362 121.938 119.950 -0.624 0.000 2.641 332 F HA 0.243 4.757 4.527 -0.022 0.000 0.302 332 F C 2.097 177.685 175.800 -0.354 0.000 1.098 332 F CA -0.394 57.355 58.000 -0.418 0.000 1.318 332 F CB 0.350 39.161 39.000 -0.314 0.000 1.035 332 F HN 0.234 nan 8.300 nan 0.000 0.551 333 R N 0.234 120.544 120.500 -0.316 0.000 2.127 333 R HA -0.160 4.167 4.340 -0.022 0.000 0.238 333 R C 2.336 178.549 176.300 -0.146 0.000 1.134 333 R CA 1.237 57.199 56.100 -0.231 0.000 0.975 333 R CB -0.487 29.634 30.300 -0.298 0.000 0.865 333 R HN 0.262 nan 8.270 nan 0.000 0.447 334 A N 0.711 123.435 122.820 -0.160 0.000 2.178 334 A HA -0.109 4.198 4.320 -0.022 0.000 0.218 334 A C 1.872 179.411 177.584 -0.076 0.000 1.157 334 A CA 0.815 52.785 52.037 -0.110 0.000 0.689 334 A CB -0.201 18.728 19.000 -0.119 0.000 0.787 334 A HN 0.164 nan 8.150 nan 0.000 0.465 335 L N -1.384 119.802 121.223 -0.061 0.000 2.395 335 L HA 0.049 4.375 4.340 -0.022 0.000 0.218 335 L C 0.594 177.420 176.870 -0.073 0.000 1.130 335 L CA 0.967 55.778 54.840 -0.048 0.000 0.826 335 L CB -0.231 41.830 42.059 0.003 0.000 0.941 335 L HN 0.325 nan 8.230 nan 0.000 0.451 336 K N -0.720 119.641 120.400 -0.065 0.000 3.088 336 K HA -0.218 4.089 4.320 -0.022 0.000 0.273 336 K C -0.117 176.444 176.600 -0.065 0.000 1.111 336 K CA 1.008 57.260 56.287 -0.060 0.000 0.803 336 K CB -2.467 30.001 32.500 -0.054 0.000 1.226 336 K HN 0.386 nan 8.250 nan 0.000 0.485 337 M N 1.000 120.556 119.600 -0.073 0.000 2.363 337 M HA 0.134 4.600 4.480 -0.022 0.000 0.343 337 M C 0.408 176.678 176.300 -0.049 0.000 1.165 337 M CA -0.736 54.516 55.300 -0.081 0.000 1.046 337 M CB 1.262 33.790 32.600 -0.121 0.000 1.648 337 M HN 0.116 nan 8.290 nan 0.000 0.452 338 D N 0.682 121.043 120.400 -0.065 0.000 2.382 338 D HA -0.012 4.615 4.640 -0.022 0.000 0.245 338 D C 1.380 177.614 176.300 -0.110 0.000 1.120 338 D CA -0.268 53.689 54.000 -0.072 0.000 0.890 338 D CB 0.515 41.230 40.800 -0.142 0.000 1.201 338 D HN 0.687 nan 8.370 nan 0.000 0.433 339 H N 2.126 121.158 119.070 -0.064 0.000 2.400 339 H HA -0.206 4.336 4.556 -0.022 0.000 0.295 339 H C 0.849 176.114 175.328 -0.105 0.000 1.118 339 H CA 1.211 57.229 56.048 -0.051 0.000 1.256 339 H CB -0.207 29.538 29.762 -0.029 0.000 1.365 339 H HN 0.325 nan 8.280 nan 0.000 0.502 340 K N 1.120 121.167 120.400 -0.588 0.000 2.062 340 K HA 0.119 4.426 4.320 -0.022 0.000 0.205 340 K C 2.612 179.123 176.600 -0.149 0.000 1.051 340 K CA 1.157 57.225 56.287 -0.366 0.000 0.941 340 K CB -0.600 31.642 32.500 -0.429 0.000 0.719 340 K HN 0.421 nan 8.250 nan 0.000 0.440 341 A N 1.311 124.044 122.820 -0.145 0.000 1.930 341 A HA -0.125 4.181 4.320 -0.022 0.000 0.217 341 A C 2.291 179.880 177.584 0.008 0.000 1.175 341 A CA 1.601 53.602 52.037 -0.060 0.000 0.627 341 A CB -0.411 18.545 19.000 -0.074 0.000 0.815 341 A HN 0.291 nan 8.150 nan 0.000 0.443 342 M N -0.446 119.150 119.600 -0.007 0.000 2.067 342 M HA -0.200 4.267 4.480 -0.022 0.000 0.260 342 M C 2.126 178.482 176.300 0.094 0.000 1.069 342 M CA 2.375 57.694 55.300 0.032 0.000 1.117 342 M CB -0.240 32.351 32.600 -0.015 0.000 1.334 342 M HN 0.616 nan 8.290 nan 0.000 0.407 343 E N -0.054 120.196 120.200 0.083 0.000 2.070 343 E HA -0.330 4.007 4.350 -0.022 0.000 0.197 343 E C 1.784 178.408 176.600 0.041 0.000 1.004 343 E CA 1.974 58.426 56.400 0.087 0.000 0.805 343 E CB -0.175 29.624 29.700 0.165 0.000 0.744 343 E HN 0.576 nan 8.360 nan 0.000 0.451 344 E N 0.206 120.450 120.200 0.073 0.000 2.038 344 E HA -0.227 4.110 4.350 -0.022 0.000 0.195 344 E C 1.787 178.458 176.600 0.118 0.000 1.000 344 E CA 1.656 58.126 56.400 0.117 0.000 0.803 344 E CB -0.696 29.047 29.700 0.072 0.000 0.750 344 E HN 0.424 nan 8.360 nan 0.000 0.448 345 F N 0.416 120.345 119.950 -0.036 0.000 2.069 345 F HA -0.251 4.263 4.527 -0.021 0.000 0.298 345 F C 2.049 177.782 175.800 -0.113 0.000 1.113 345 F CA 2.016 59.983 58.000 -0.056 0.000 1.214 345 F CB -0.375 38.584 39.000 -0.067 0.000 0.978 345 F HN 0.056 nan 8.300 nan 0.000 0.474 346 M N 0.383 119.889 119.600 -0.157 0.000 2.065 346 M HA -0.228 4.239 4.480 -0.022 0.000 0.259 346 M C 2.441 178.369 176.300 -0.619 0.000 1.069 346 M CA 1.807 56.881 55.300 -0.378 0.000 1.110 346 M CB -1.483 31.000 32.600 -0.196 0.000 1.328 346 M HN 0.285 nan 8.290 nan 0.000 0.405 347 I N -1.087 119.125 120.570 -0.597 0.000 2.179 347 I HA -0.315 3.841 4.170 -0.022 0.000 0.242 347 I C 2.117 177.755 176.117 -0.799 0.000 1.088 347 I CA 1.560 62.307 61.300 -0.922 0.000 1.357 347 I CB -0.435 37.142 38.000 -0.705 0.000 1.051 347 I HN 0.375 nan 8.210 nan 0.000 0.409 348 H N -0.519 118.363 119.070 -0.312 0.000 2.582 348 H HA 0.100 4.643 4.556 -0.022 0.000 0.269 348 H C 1.901 177.077 175.328 -0.254 0.000 0.962 348 H CA 0.399 56.318 56.048 -0.215 0.000 1.230 348 H CB 0.305 29.993 29.762 -0.124 0.000 1.445 348 H HN 0.008 nan 8.280 nan 0.000 0.528 349 K N 0.254 120.465 120.400 -0.316 0.000 2.141 349 K HA 0.294 4.600 4.320 -0.022 0.000 0.202 349 K C 1.865 178.186 176.600 -0.465 0.000 1.045 349 K CA 0.965 57.007 56.287 -0.409 0.000 0.971 349 K CB 0.186 32.295 32.500 -0.652 0.000 0.795 349 K HN 0.208 nan 8.250 nan 0.000 0.459 350 A N 0.553 122.991 122.820 -0.636 0.000 2.220 350 A HA 0.030 4.337 4.320 -0.022 0.000 0.211 350 A C 0.372 177.733 177.584 -0.372 0.000 1.176 350 A CA 0.108 51.871 52.037 -0.457 0.000 0.834 350 A CB -0.014 18.704 19.000 -0.470 0.000 0.868 350 A HN 0.377 nan 8.150 nan 0.000 0.488 351 Q N -1.192 118.340 119.800 -0.446 0.000 2.434 351 Q HA -0.193 4.133 4.340 -0.022 0.000 0.299 351 Q C -0.452 175.320 176.000 -0.379 0.000 1.286 351 Q CA 0.872 56.446 55.803 -0.382 0.000 0.872 351 Q CB -1.398 27.272 28.738 -0.113 0.000 1.193 351 Q HN 0.766 nan 8.270 nan 0.000 0.466 352 I N 0.221 120.386 120.570 -0.675 0.000 2.378 352 I HA 0.368 4.525 4.170 -0.022 0.000 0.291 352 I C -0.800 174.762 176.117 -0.925 0.000 0.992 352 I CA -0.982 59.948 61.300 -0.616 0.000 1.154 352 I CB 0.689 38.304 38.000 -0.642 0.000 1.315 352 I HN -0.048 nan 8.210 nan 0.000 0.448 353 F N 8.077 127.681 119.950 -0.577 0.000 2.311 353 F HA 0.441 4.957 4.527 -0.018 0.000 0.371 353 F C -0.346 175.260 175.800 -0.323 0.000 1.083 353 F CA -0.506 57.243 58.000 -0.419 0.000 1.113 353 F CB 0.289 39.090 39.000 -0.332 0.000 1.349 353 F HN 0.225 nan 8.300 nan 0.000 0.470 354 F N 0.363 120.334 119.950 0.035 0.000 2.355 354 F HA 0.400 4.914 4.527 -0.021 0.000 0.340 354 F C 0.343 176.207 175.800 0.107 0.000 1.067 354 F CA -1.079 56.972 58.000 0.085 0.000 1.116 354 F CB 0.428 39.467 39.000 0.065 0.000 1.582 354 F HN 0.118 nan 8.300 nan 0.000 0.512 355 D N 0.312 120.974 120.400 0.435 0.000 2.472 355 D HA 0.157 4.784 4.640 -0.022 0.000 0.234 355 D C -0.910 175.581 176.300 0.319 0.000 1.088 355 D CA -0.303 53.892 54.000 0.325 0.000 0.882 355 D CB 0.253 41.356 40.800 0.505 0.000 1.037 355 D HN 0.174 nan 8.370 nan 0.000 0.520 356 E N 1.303 121.564 120.200 0.101 0.000 2.765 356 E HA -0.046 4.291 4.350 -0.022 0.000 0.256 356 E C 1.527 178.152 176.600 0.042 0.000 0.935 356 E CA 0.214 56.630 56.400 0.027 0.000 0.954 356 E CB 0.776 30.422 29.700 -0.091 0.000 0.908 356 E HN 0.657 nan 8.360 nan 0.000 0.500 357 G N 3.749 112.667 108.800 0.197 0.000 2.503 357 G HA2 -0.349 3.598 3.960 -0.022 0.000 0.221 357 G HA3 -0.349 3.598 3.960 -0.022 0.000 0.221 357 G C 1.282 176.430 174.900 0.412 0.000 1.131 357 G CA 1.371 46.718 45.100 0.411 0.000 0.756 357 G HN 0.744 nan 8.290 nan 0.000 0.572 358 Y N 1.389 121.790 120.300 0.169 0.000 2.384 358 Y HA -0.064 4.473 4.550 -0.022 0.000 0.289 358 Y C 2.270 178.139 175.900 -0.052 0.000 1.152 358 Y CA 0.906 59.002 58.100 -0.006 0.000 1.258 358 Y CB -0.651 37.670 38.460 -0.233 0.000 0.979 358 Y HN 0.362 nan 8.280 nan 0.000 0.549 359 I N -3.445 116.741 120.570 -0.639 0.000 3.176 359 I HA 0.012 4.169 4.170 -0.022 0.000 0.275 359 I C 0.714 176.518 176.117 -0.522 0.000 1.298 359 I CA 0.860 61.743 61.300 -0.695 0.000 1.445 359 I CB -0.684 36.679 38.000 -1.060 0.000 1.075 359 I HN 0.082 nan 8.210 nan 0.000 0.482 360 F N 2.225 122.171 119.950 -0.006 0.000 2.727 360 F HA 0.567 5.081 4.527 -0.022 0.000 0.302 360 F C 1.273 177.135 175.800 0.102 0.000 1.097 360 F CA 0.465 58.532 58.000 0.111 0.000 1.330 360 F CB 0.398 39.457 39.000 0.098 0.000 1.084 360 F HN 0.288 nan 8.300 nan 0.000 0.578 361 G N -0.046 108.825 108.800 0.117 0.000 2.340 361 G HA2 -0.118 3.829 3.960 -0.022 0.000 0.527 361 G HA3 -0.118 3.829 3.960 -0.022 0.000 0.527 361 G C -0.611 174.362 174.900 0.122 0.000 1.381 361 G CA -0.713 44.435 45.100 0.080 0.000 1.001 361 G HN -0.111 nan 8.290 nan 0.000 0.626 362 D N -0.075 120.382 120.400 0.096 0.000 2.218 362 D HA -0.010 4.617 4.640 -0.022 0.000 0.204 362 D C 2.497 178.890 176.300 0.154 0.000 0.976 362 D CA 1.879 55.932 54.000 0.087 0.000 0.853 362 D CB -0.419 40.421 40.800 0.067 0.000 0.939 362 D HN 0.749 nan 8.370 nan 0.000 0.481 363 G N 0.165 109.077 108.800 0.186 0.000 2.559 363 G HA2 -0.093 3.854 3.960 -0.022 0.000 0.216 363 G HA3 -0.093 3.854 3.960 -0.022 0.000 0.216 363 G C 1.469 176.531 174.900 0.271 0.000 1.126 363 G CA 0.760 45.991 45.100 0.219 0.000 0.778 363 G HN 0.389 nan 8.290 nan 0.000 0.543 364 G N -0.023 108.972 108.800 0.325 0.000 3.042 364 G HA2 0.240 4.186 3.960 -0.022 0.000 0.212 364 G HA3 0.240 4.186 3.960 -0.022 0.000 0.212 364 G C 0.540 175.722 174.900 0.470 0.000 1.166 364 G CA -0.535 44.859 45.100 0.491 0.000 0.767 364 G HN 0.384 nan 8.290 nan 0.000 0.546 365 I N 1.517 122.292 120.570 0.342 0.000 2.578 365 I HA 0.247 4.404 4.170 -0.022 0.000 0.286 365 I C 1.476 177.747 176.117 0.258 0.000 1.126 365 I CA 1.350 62.780 61.300 0.216 0.000 1.380 365 I CB 0.523 38.547 38.000 0.040 0.000 1.408 365 I HN 0.273 nan 8.210 nan 0.000 0.532 366 G N 5.068 113.970 108.800 0.171 0.000 2.211 366 G HA2 -0.223 3.724 3.960 -0.022 0.000 0.201 366 G HA3 -0.223 3.724 3.960 -0.022 0.000 0.201 366 G C -0.061 174.698 174.900 -0.236 0.000 0.997 366 G CA -0.675 44.401 45.100 -0.039 0.000 0.652 366 G HN 0.419 nan 8.290 nan 0.000 0.500 367 F N 0.996 120.810 119.950 -0.228 0.000 2.509 367 F HA 0.831 5.344 4.527 -0.022 0.000 0.334 367 F C 0.461 175.936 175.800 -0.542 0.000 1.060 367 F CA -0.918 56.733 58.000 -0.583 0.000 0.997 367 F CB 1.287 39.461 39.000 -1.376 0.000 1.271 367 F HN -0.144 nan 8.300 nan 0.000 0.488 368 E N 0.649 120.590 120.200 -0.431 0.000 2.340 368 E HA 0.341 4.677 4.350 -0.022 0.000 0.273 368 E C -1.253 175.152 176.600 -0.326 0.000 0.891 368 E CA -0.941 55.207 56.400 -0.420 0.000 0.757 368 E CB 3.003 32.159 29.700 -0.907 0.000 1.231 368 E HN 0.476 nan 8.360 nan 0.000 0.439 369 R N 2.599 123.122 120.500 0.038 0.000 2.343 369 R HA 0.499 4.825 4.340 -0.022 0.000 0.320 369 R C -0.638 175.852 176.300 0.316 0.000 0.956 369 R CA -0.502 55.768 56.100 0.283 0.000 0.836 369 R CB 0.889 31.472 30.300 0.472 0.000 1.151 369 R HN 0.583 nan 8.270 nan 0.000 0.450 370 I N 3.736 124.484 120.570 0.297 0.000 2.392 370 I HA 0.214 4.371 4.170 -0.022 0.000 0.295 370 I C -0.565 175.739 176.117 0.311 0.000 0.985 370 I CA -0.741 60.821 61.300 0.437 0.000 1.221 370 I CB 1.287 39.565 38.000 0.464 0.000 1.366 370 I HN 0.571 nan 8.210 nan 0.000 0.467 371 N N 7.464 126.337 118.700 0.289 0.000 2.401 371 N HA 0.155 4.882 4.740 -0.022 0.000 0.255 371 N C 0.343 175.964 175.510 0.185 0.000 1.110 371 N CA 0.051 53.264 53.050 0.273 0.000 0.949 371 N CB 0.927 39.555 38.487 0.236 0.000 1.110 371 N HN 0.705 nan 8.380 nan 0.000 0.490 372 L N 1.928 123.279 121.223 0.214 0.000 2.599 372 L HA 0.149 4.476 4.340 -0.022 0.000 0.230 372 L C 1.093 177.945 176.870 -0.029 0.000 1.141 372 L CA -0.001 54.906 54.840 0.113 0.000 0.877 372 L CB -0.103 42.047 42.059 0.153 0.000 1.009 372 L HN 0.498 nan 8.230 nan 0.000 0.447 373 A N 0.966 123.650 122.820 -0.227 0.000 2.990 373 A HA 0.634 4.940 4.320 -0.022 0.000 0.282 373 A C 0.361 177.429 177.584 -0.860 0.000 1.688 373 A CA 0.275 52.007 52.037 -0.508 0.000 1.391 373 A CB -0.610 17.791 19.000 -0.997 0.000 1.112 373 A HN 0.268 nan 8.150 nan 0.000 0.588 374 A N 2.194 124.576 122.820 -0.730 0.000 2.599 374 A HA 0.822 5.129 4.320 -0.022 0.000 0.290 374 A C -3.299 174.244 177.584 -0.068 0.000 1.101 374 A CA -1.497 50.094 52.037 -0.744 0.000 0.674 374 A CB 0.673 19.495 19.000 -0.296 0.000 1.277 374 A HN 0.286 nan 8.150 nan 0.000 0.419 375 P HA 0.168 nan 4.420 nan 0.000 0.267 375 P C 0.737 178.140 177.300 0.171 0.000 1.200 375 P CA 0.295 63.595 63.100 0.333 0.000 0.772 375 P CB 0.729 32.586 31.700 0.261 0.000 0.855 376 S N 1.029 116.824 115.700 0.159 0.000 2.400 376 S HA -0.162 4.295 4.470 -0.022 0.000 0.232 376 S C 1.869 176.508 174.600 0.066 0.000 1.025 376 S CA 1.894 60.151 58.200 0.095 0.000 0.993 376 S CB -0.818 62.432 63.200 0.083 0.000 0.808 376 S HN 0.673 nan 8.310 nan 0.000 0.478 377 S N 1.309 117.054 115.700 0.075 0.000 2.402 377 S HA -0.035 4.422 4.470 -0.022 0.000 0.229 377 S C 1.837 176.456 174.600 0.032 0.000 1.021 377 S CA 0.969 59.200 58.200 0.052 0.000 0.974 377 S CB -0.683 62.554 63.200 0.061 0.000 0.800 377 S HN 0.308 nan 8.310 nan 0.000 0.484 378 V N 2.245 122.182 119.914 0.039 0.000 2.427 378 V HA -0.097 4.009 4.120 -0.022 0.000 0.248 378 V C 2.500 178.582 176.094 -0.020 0.000 1.051 378 V CA 1.253 63.560 62.300 0.011 0.000 1.048 378 V CB -0.713 31.117 31.823 0.012 0.000 0.666 378 V HN 0.449 nan 8.190 nan 0.000 0.456 379 I N -0.092 120.472 120.570 -0.011 0.000 2.226 379 I HA -0.190 3.967 4.170 -0.022 0.000 0.245 379 I C 2.646 178.716 176.117 -0.078 0.000 1.100 379 I CA 1.503 62.785 61.300 -0.030 0.000 1.374 379 I CB -1.273 36.730 38.000 0.005 0.000 1.057 379 I HN 0.397 nan 8.210 nan 0.000 0.413 380 Q N 0.614 120.381 119.800 -0.054 0.000 2.084 380 Q HA -0.198 4.128 4.340 -0.022 0.000 0.202 380 Q C 2.098 178.040 176.000 -0.095 0.000 0.978 380 Q CA 1.292 57.050 55.803 -0.076 0.000 0.844 380 Q CB -0.211 28.516 28.738 -0.018 0.000 0.898 380 Q HN 0.592 nan 8.270 nan 0.000 0.426 381 E N 0.469 120.633 120.200 -0.060 0.000 2.038 381 E HA -0.142 4.195 4.350 -0.022 0.000 0.195 381 E C 2.240 178.782 176.600 -0.096 0.000 1.000 381 E CA 1.379 57.746 56.400 -0.056 0.000 0.803 381 E CB 0.040 29.720 29.700 -0.032 0.000 0.750 381 E HN 0.198 nan 8.360 nan 0.000 0.448 382 S N 1.113 116.744 115.700 -0.115 0.000 2.359 382 S HA -0.170 4.286 4.470 -0.022 0.000 0.224 382 S C 2.098 176.570 174.600 -0.212 0.000 1.035 382 S CA 1.003 59.115 58.200 -0.147 0.000 1.018 382 S CB -0.326 62.792 63.200 -0.136 0.000 0.876 382 S HN 0.184 nan 8.310 nan 0.000 0.448 383 L N 1.067 122.090 121.223 -0.333 0.000 2.046 383 L HA -0.131 4.196 4.340 -0.022 0.000 0.208 383 L C 2.729 179.278 176.870 -0.535 0.000 1.077 383 L CA 1.396 55.803 54.840 -0.721 0.000 0.747 383 L CB -0.579 40.734 42.059 -1.243 0.000 0.896 383 L HN 0.253 nan 8.230 nan 0.000 0.432 384 E N 0.668 120.714 120.200 -0.257 0.000 2.153 384 E HA -0.240 4.097 4.350 -0.022 0.000 0.194 384 E C 2.221 178.823 176.600 0.004 0.000 0.988 384 E CA 1.225 57.604 56.400 -0.034 0.000 0.811 384 E CB -0.103 29.595 29.700 -0.003 0.000 0.746 384 E HN 0.210 nan 8.360 nan 0.000 0.466 385 R N -0.391 120.078 120.500 -0.052 0.000 2.115 385 R HA -0.072 4.255 4.340 -0.022 0.000 0.226 385 R C 2.184 178.470 176.300 -0.024 0.000 1.100 385 R CA 1.125 57.200 56.100 -0.041 0.000 0.980 385 R CB -0.248 30.004 30.300 -0.080 0.000 0.875 385 R HN 0.318 nan 8.270 nan 0.000 0.445 386 L N 1.312 122.522 121.223 -0.021 0.000 2.156 386 L HA -0.054 4.273 4.340 -0.022 0.000 0.208 386 L C 1.777 178.770 176.870 0.204 0.000 1.095 386 L CA 1.681 56.564 54.840 0.071 0.000 0.770 386 L CB -0.699 41.434 42.059 0.122 0.000 0.914 386 L HN 0.137 nan 8.230 nan 0.000 0.439 387 N N 0.159 119.037 118.700 0.297 0.000 2.069 387 N HA -0.228 4.499 4.740 -0.022 0.000 0.191 387 N C 1.789 177.475 175.510 0.293 0.000 1.031 387 N CA 1.879 55.207 53.050 0.464 0.000 0.852 387 N CB -0.062 38.741 38.487 0.527 0.000 1.018 387 N HN 0.379 nan 8.380 nan 0.000 0.423 388 K N -0.192 120.318 120.400 0.183 0.000 2.057 388 K HA -0.016 4.291 4.320 -0.022 0.000 0.207 388 K C 2.040 178.718 176.600 0.130 0.000 1.049 388 K CA 1.221 57.587 56.287 0.132 0.000 0.931 388 K CB -0.219 32.327 32.500 0.076 0.000 0.714 388 K HN 0.246 nan 8.250 nan 0.000 0.440 389 A N 1.399 124.285 122.820 0.110 0.000 1.898 389 A HA -0.108 4.198 4.320 -0.022 0.000 0.216 389 A C 2.109 179.905 177.584 0.354 0.000 1.181 389 A CA 1.204 53.314 52.037 0.122 0.000 0.620 389 A CB -0.561 18.380 19.000 -0.098 0.000 0.819 389 A HN 0.149 nan 8.150 nan 0.000 0.442 390 L N -0.979 120.432 121.223 0.312 0.000 2.156 390 L HA -0.136 4.191 4.340 -0.022 0.000 0.208 390 L C 2.509 179.487 176.870 0.179 0.000 1.095 390 L CA 1.303 56.266 54.840 0.205 0.000 0.770 390 L CB -0.336 41.624 42.059 -0.166 0.000 0.914 390 L HN 0.337 nan 8.230 nan 0.000 0.439 391 K N -0.071 120.467 120.400 0.230 0.000 2.057 391 K HA -0.153 4.153 4.320 -0.022 0.000 0.206 391 K C 1.671 178.357 176.600 0.144 0.000 1.050 391 K CA 1.436 57.848 56.287 0.210 0.000 0.935 391 K CB -0.091 32.523 32.500 0.190 0.000 0.715 391 K HN 0.189 nan 8.250 nan 0.000 0.439 392 D N 0.956 121.444 120.400 0.146 0.000 2.144 392 D HA -0.145 4.482 4.640 -0.022 0.000 0.199 392 D C 1.699 178.071 176.300 0.120 0.000 0.984 392 D CA 0.654 54.726 54.000 0.120 0.000 0.834 392 D CB -0.176 40.694 40.800 0.117 0.000 0.955 392 D HN -0.008 nan 8.370 nan 0.000 0.465 393 L N 0.098 121.416 121.223 0.158 0.000 2.187 393 L HA -0.116 4.211 4.340 -0.022 0.000 0.213 393 L C 0.480 177.368 176.870 0.032 0.000 1.100 393 L CA 1.132 56.020 54.840 0.080 0.000 0.765 393 L CB -0.353 41.672 42.059 -0.058 0.000 0.904 393 L HN -0.046 nan 8.230 nan 0.000 0.437 394 K N 0.000 120.436 120.400 0.060 0.000 2.780 394 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 394 K CA 0.000 56.317 56.287 0.050 0.000 0.838 394 K CB 0.000 32.518 32.500 0.030 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543