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 2i3t_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSNNTKVK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDXXXXX XSSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE 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 0.000 176.414 176.300 0.189 0.000 1.140 1 M CA 0.000 55.417 55.300 0.196 0.000 0.988 1 M CB 0.000 32.724 32.600 0.206 0.000 1.302 2 Q N 4.656 124.594 119.800 0.230 0.000 2.305 2 Q HA 0.641 4.982 4.340 0.001 0.000 0.271 2 Q C -1.632 174.529 176.000 0.267 0.000 1.046 2 Q CA -0.563 55.370 55.803 0.216 0.000 0.798 2 Q CB 2.404 31.246 28.738 0.174 0.000 1.286 2 Q HN 0.829 nan 8.270 nan 0.000 0.435 3 I N 4.044 124.745 120.570 0.219 0.000 2.312 3 I HA 0.319 4.489 4.170 0.001 0.000 0.290 3 I C -0.377 175.885 176.117 0.241 0.000 1.008 3 I CA -0.792 60.638 61.300 0.218 0.000 1.226 3 I CB 1.519 39.647 38.000 0.213 0.000 1.371 3 I HN 0.319 nan 8.210 nan 0.000 0.468 4 V N 6.895 126.965 119.914 0.260 0.000 2.444 4 V HA 0.404 4.525 4.120 0.001 0.000 0.294 4 V C -0.388 175.799 176.094 0.156 0.000 1.022 4 V CA -0.393 62.042 62.300 0.225 0.000 0.850 4 V CB 1.772 33.752 31.823 0.262 0.000 0.992 4 V HN 0.882 nan 8.190 nan 0.000 0.426 5 Q N 5.463 125.322 119.800 0.099 0.000 2.293 5 Q HA 0.500 4.840 4.340 0.001 0.000 0.251 5 Q C -0.666 175.234 176.000 -0.167 0.000 0.930 5 Q CA -0.505 55.201 55.803 -0.162 0.000 0.893 5 Q CB 1.333 29.903 28.738 -0.281 0.000 1.215 5 Q HN 0.852 nan 8.270 nan 0.000 0.425 6 I N 3.886 124.291 120.570 -0.276 0.000 2.441 6 I HA -0.014 4.157 4.170 0.001 0.000 0.287 6 I C 0.866 176.901 176.117 -0.136 0.000 1.049 6 I CA -0.317 60.874 61.300 -0.182 0.000 1.381 6 I CB 1.125 38.938 38.000 -0.312 0.000 1.409 6 I HN 0.807 nan 8.210 nan 0.000 0.523 7 E N 3.905 124.085 120.200 -0.032 0.000 2.190 7 E HA -0.058 4.293 4.350 0.001 0.000 0.191 7 E C 0.183 176.798 176.600 0.025 0.000 0.978 7 E CA 0.785 57.177 56.400 -0.013 0.000 0.839 7 E CB 0.084 29.791 29.700 0.012 0.000 0.787 7 E HN 0.608 nan 8.360 nan 0.000 0.473 8 Q N 0.838 120.693 119.800 0.092 0.000 2.810 8 Q HA 0.507 4.848 4.340 0.001 0.000 0.236 8 Q C -0.675 175.446 176.000 0.202 0.000 1.278 8 Q CA -0.234 55.645 55.803 0.126 0.000 1.065 8 Q CB 1.301 30.119 28.738 0.132 0.000 1.364 8 Q HN 0.016 nan 8.270 nan 0.000 0.570 9 A N 1.804 124.689 122.820 0.108 0.000 2.374 9 A HA 0.810 5.130 4.320 0.001 0.000 0.317 9 A C -2.486 175.149 177.584 0.086 0.000 1.094 9 A CA -1.926 50.179 52.037 0.114 0.000 0.765 9 A CB 0.718 19.712 19.000 -0.009 0.000 1.268 9 A HN 0.299 nan 8.150 nan 0.000 0.438 10 P HA 0.129 nan 4.420 nan 0.000 0.267 10 P C 0.338 177.682 177.300 0.073 0.000 1.200 10 P CA -0.171 62.985 63.100 0.094 0.000 0.772 10 P CB 0.630 32.402 31.700 0.120 0.000 0.855 11 K N 0.539 120.983 120.400 0.073 0.000 2.186 11 K HA 0.036 4.356 4.320 0.001 0.000 0.202 11 K C 0.668 177.318 176.600 0.083 0.000 1.052 11 K CA 0.741 57.065 56.287 0.063 0.000 0.965 11 K CB -0.153 32.381 32.500 0.056 0.000 0.746 11 K HN 0.530 nan 8.250 nan 0.000 0.457 12 D N 0.112 120.583 120.400 0.118 0.000 2.371 12 D HA -0.068 4.572 4.640 0.001 0.000 0.242 12 D C -0.405 176.026 176.300 0.218 0.000 1.218 12 D CA -0.190 53.912 54.000 0.171 0.000 0.945 12 D CB 0.363 41.293 40.800 0.217 0.000 1.137 12 D HN -0.113 nan 8.370 nan 0.000 0.464 13 Y N 0.884 121.246 120.300 0.103 0.000 2.811 13 Y HA 0.027 4.578 4.550 0.001 0.000 0.334 13 Y C 0.265 176.326 175.900 0.269 0.000 1.247 13 Y CA 0.682 58.841 58.100 0.098 0.000 1.526 13 Y CB 0.212 38.573 38.460 -0.165 0.000 1.284 13 Y HN 0.177 nan 8.280 nan 0.000 0.586 14 I N 5.645 126.288 120.570 0.123 0.000 2.359 14 I HA 0.092 4.263 4.170 0.001 0.000 0.294 14 I C 0.764 177.101 176.117 0.366 0.000 0.987 14 I CA 0.004 61.433 61.300 0.215 0.000 1.225 14 I CB 1.578 39.599 38.000 0.035 0.000 1.366 14 I HN 0.793 nan 8.210 nan 0.000 0.466 15 S N 2.406 118.352 115.700 0.410 0.000 2.497 15 S HA 0.204 4.674 4.470 0.001 0.000 0.218 15 S C 0.194 174.923 174.600 0.215 0.000 1.023 15 S CA -0.113 58.323 58.200 0.392 0.000 0.913 15 S CB 0.326 63.700 63.200 0.291 0.000 0.800 15 S HN 0.689 nan 8.310 nan 0.000 0.505 16 D N -0.403 120.086 120.400 0.148 0.000 2.663 16 D HA 0.535 5.175 4.640 0.001 0.000 0.233 16 D C -1.903 174.447 176.300 0.083 0.000 1.240 16 D CA -0.458 53.605 54.000 0.106 0.000 0.774 16 D CB 1.800 42.655 40.800 0.092 0.000 1.443 16 D HN 0.212 nan 8.370 nan 0.000 0.441 17 I N 1.937 122.546 120.570 0.065 0.000 2.571 17 I HA 0.343 4.513 4.170 0.001 0.000 0.289 17 I C -0.615 175.545 176.117 0.072 0.000 1.115 17 I CA -0.782 60.546 61.300 0.047 0.000 1.045 17 I CB 1.880 39.872 38.000 -0.015 0.000 1.238 17 I HN -0.087 nan 8.210 nan 0.000 0.424 18 K N 6.894 127.361 120.400 0.112 0.000 2.443 18 K HA 0.648 4.968 4.320 0.001 0.000 0.252 18 K C -1.029 175.675 176.600 0.174 0.000 0.933 18 K CA -0.576 55.822 56.287 0.185 0.000 0.792 18 K CB 2.982 35.659 32.500 0.295 0.000 1.185 18 K HN 0.523 nan 8.250 nan 0.000 0.425 19 I N 3.745 124.429 120.570 0.189 0.000 2.377 19 I HA 0.401 4.572 4.170 0.001 0.000 0.293 19 I C 0.272 176.478 176.117 0.148 0.000 0.987 19 I CA -0.777 60.618 61.300 0.157 0.000 1.185 19 I CB 1.219 39.287 38.000 0.114 0.000 1.341 19 I HN 0.365 nan 8.210 nan 0.000 0.455 20 I N 8.360 128.913 120.570 -0.028 0.000 2.479 20 I HA 0.200 4.371 4.170 0.001 0.000 0.279 20 I C -1.356 174.742 176.117 -0.031 0.000 1.102 20 I CA -1.565 59.584 61.300 -0.253 0.000 1.196 20 I CB 0.645 38.251 38.000 -0.657 0.000 1.427 20 I HN 0.400 nan 8.210 nan 0.000 0.503 21 P HA -0.265 nan 4.420 nan 0.000 0.216 21 P C 1.610 178.952 177.300 0.069 0.000 1.157 21 P CA 1.871 65.066 63.100 0.158 0.000 0.880 21 P CB 0.100 31.901 31.700 0.168 0.000 0.791 22 S N 0.260 115.985 115.700 0.042 0.000 2.374 22 S HA -0.162 4.308 4.470 0.001 0.000 0.227 22 S C 1.610 176.186 174.600 -0.041 0.000 1.037 22 S CA 1.465 59.673 58.200 0.014 0.000 1.024 22 S CB -0.878 62.337 63.200 0.026 0.000 0.861 22 S HN 0.125 nan 8.310 nan 0.000 0.456 23 K N 0.839 121.178 120.400 -0.101 0.000 2.373 23 K HA 0.433 4.753 4.320 0.001 0.000 0.202 23 K C 0.399 176.837 176.600 -0.271 0.000 1.025 23 K CA 0.274 56.468 56.287 -0.155 0.000 1.115 23 K CB 0.170 32.572 32.500 -0.164 0.000 0.858 23 K HN 0.273 nan 8.250 nan 0.000 0.525 24 S N 0.612 116.110 115.700 -0.335 0.000 3.581 24 S HA -0.178 4.293 4.470 0.001 0.000 0.354 24 S C -0.033 173.911 174.600 -1.094 0.000 1.059 24 S CA 0.466 58.109 58.200 -0.928 0.000 1.060 24 S CB -1.565 61.142 63.200 -0.821 0.000 0.908 24 S HN 0.282 nan 8.310 nan 0.000 0.475 25 L N 0.038 120.988 121.223 -0.455 0.000 2.358 25 L HA 0.797 5.138 4.340 0.001 0.000 0.268 25 L C -0.082 176.820 176.870 0.055 0.000 1.032 25 L CA -0.989 53.722 54.840 -0.215 0.000 0.805 25 L CB 1.172 43.113 42.059 -0.195 0.000 1.253 25 L HN 0.201 nan 8.230 nan 0.000 0.452 26 L N 2.198 123.501 121.223 0.133 0.000 2.441 26 L HA 0.491 4.831 4.340 0.001 0.000 0.270 26 L C -1.032 175.945 176.870 0.178 0.000 0.973 26 L CA -0.014 54.947 54.840 0.201 0.000 0.842 26 L CB 1.617 43.839 42.059 0.271 0.000 1.239 26 L HN 0.339 nan 8.230 nan 0.000 0.406 27 L N 6.151 127.449 121.223 0.125 0.000 2.282 27 L HA 0.589 4.930 4.340 0.001 0.000 0.288 27 L C -0.651 176.309 176.870 0.149 0.000 1.033 27 L CA -0.438 54.480 54.840 0.129 0.000 0.807 27 L CB 1.509 43.639 42.059 0.118 0.000 1.209 27 L HN 0.517 nan 8.230 nan 0.000 0.423 28 I N 2.467 123.140 120.570 0.172 0.000 2.512 28 I HA 0.271 4.442 4.170 0.001 0.000 0.287 28 I C -0.187 176.017 176.117 0.144 0.000 1.069 28 I CA -0.386 61.009 61.300 0.159 0.000 1.056 28 I CB 2.563 40.686 38.000 0.205 0.000 1.229 28 I HN 0.575 nan 8.210 nan 0.000 0.429 29 T N 1.454 116.082 114.554 0.122 0.000 2.824 29 T HA 0.596 4.947 4.350 0.001 0.000 0.280 29 T C -0.337 174.443 174.700 0.134 0.000 0.995 29 T CA -0.659 61.506 62.100 0.108 0.000 1.009 29 T CB 2.063 70.972 68.868 0.069 0.000 0.955 29 T HN 0.461 nan 8.240 nan 0.000 0.452 30 S N 0.793 116.574 115.700 0.135 0.000 2.689 30 S HA 0.483 4.953 4.470 0.001 0.000 0.306 30 S C -0.424 174.291 174.600 0.193 0.000 1.104 30 S CA -0.930 57.398 58.200 0.213 0.000 0.973 30 S CB 0.872 64.189 63.200 0.195 0.000 1.121 30 S HN 0.844 nan 8.310 nan 0.000 0.523 31 W N 1.080 122.461 121.300 0.135 0.000 3.180 31 W HA 0.140 4.801 4.660 0.001 0.000 0.254 31 W C 1.333 177.894 176.519 0.069 0.000 1.318 31 W CA 0.251 57.655 57.345 0.099 0.000 1.608 31 W CB 0.014 29.532 29.460 0.098 0.000 1.124 31 W HN 0.796 nan 8.180 nan 0.000 0.694 32 D N -1.436 119.109 120.400 0.242 0.000 2.349 32 D HA 0.112 4.753 4.640 0.001 0.000 0.224 32 D C 1.870 178.224 176.300 0.090 0.000 1.029 32 D CA 0.784 54.876 54.000 0.154 0.000 0.879 32 D CB -0.447 40.431 40.800 0.131 0.000 0.906 32 D HN 0.129 nan 8.370 nan 0.000 0.528 33 G N 0.069 108.909 108.800 0.067 0.000 2.157 33 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 33 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 33 G C 0.276 175.204 174.900 0.046 0.000 0.979 33 G CA 0.350 45.465 45.100 0.025 0.000 0.650 33 G HN 0.841 nan 8.290 nan 0.000 0.529 34 S N -0.673 115.076 115.700 0.082 0.000 2.617 34 S HA 0.804 5.275 4.470 0.001 0.000 0.283 34 S C -0.443 174.235 174.600 0.130 0.000 1.189 34 S CA -0.578 57.693 58.200 0.117 0.000 1.036 34 S CB 2.424 65.685 63.200 0.102 0.000 1.014 34 S HN 1.506 nan 8.310 nan 0.000 0.522 35 L N 2.478 123.800 121.223 0.165 0.000 2.345 35 L HA 0.601 4.942 4.340 0.001 0.000 0.274 35 L C -0.240 176.676 176.870 0.076 0.000 0.999 35 L CA 0.003 54.927 54.840 0.140 0.000 0.849 35 L CB 1.500 43.669 42.059 0.184 0.000 1.220 35 L HN 0.997 nan 8.230 nan 0.000 0.422 36 T N 4.064 118.653 114.554 0.059 0.000 2.794 36 T HA 0.702 5.053 4.350 0.001 0.000 0.280 36 T C -0.782 173.872 174.700 -0.077 0.000 0.987 36 T CA -0.470 61.597 62.100 -0.054 0.000 0.993 36 T CB 1.113 69.931 68.868 -0.083 0.000 0.939 36 T HN 0.360 nan 8.240 nan 0.000 0.449 37 V N 6.334 126.134 119.914 -0.191 0.000 2.370 37 V HA 0.485 4.605 4.120 0.001 0.000 0.283 37 V C -0.922 175.033 176.094 -0.232 0.000 1.023 37 V CA -0.675 61.555 62.300 -0.115 0.000 0.857 37 V CB 0.424 32.188 31.823 -0.097 0.000 0.985 37 V HN 0.879 nan 8.190 nan 0.000 0.443 38 Y N 3.036 123.336 120.300 0.001 0.000 2.602 38 Y HA 0.708 5.259 4.550 0.001 0.000 0.330 38 Y C 0.273 176.169 175.900 -0.007 0.000 1.114 38 Y CA -1.128 56.982 58.100 0.017 0.000 1.182 38 Y CB 1.341 39.837 38.460 0.059 0.000 1.305 38 Y HN 0.298 nan 8.280 nan 0.000 0.502 39 K N 2.096 122.602 120.400 0.176 0.000 2.471 39 K HA 0.387 4.708 4.320 0.001 0.000 0.252 39 K C -1.831 174.833 176.600 0.106 0.000 0.938 39 K CA -0.542 55.746 56.287 0.001 0.000 0.796 39 K CB 1.078 33.553 32.500 -0.042 0.000 1.161 39 K HN 0.594 nan 8.250 nan 0.000 0.425 40 F N 0.387 120.404 119.950 0.112 0.000 2.579 40 F HA 0.673 5.201 4.527 0.001 0.000 0.324 40 F C -0.520 175.378 175.800 0.162 0.000 1.058 40 F CA -1.347 56.757 58.000 0.173 0.000 0.944 40 F CB 1.306 40.428 39.000 0.202 0.000 1.245 40 F HN 0.263 nan 8.300 nan 0.000 0.477 41 D N 2.854 123.541 120.400 0.478 0.000 2.542 41 D HA 0.252 4.893 4.640 0.001 0.000 0.252 41 D C 1.089 177.518 176.300 0.213 0.000 1.222 41 D CA -0.587 53.573 54.000 0.267 0.000 0.895 41 D CB 1.167 42.016 40.800 0.082 0.000 1.207 41 D HN 0.575 nan 8.370 nan 0.000 0.558 42 I N 1.399 122.181 120.570 0.352 0.000 2.264 42 I HA -0.221 3.950 4.170 0.001 0.000 0.248 42 I C 1.403 177.506 176.117 -0.024 0.000 1.111 42 I CA 1.251 62.693 61.300 0.237 0.000 1.382 42 I CB -1.101 37.087 38.000 0.313 0.000 1.060 42 I HN 0.370 nan 8.210 nan 0.000 0.418 43 Q N 2.060 121.861 119.800 0.002 0.000 1.990 43 Q HA 0.005 4.346 4.340 0.001 0.000 0.200 43 Q C 2.496 178.438 176.000 -0.097 0.000 0.980 43 Q CA 2.120 57.904 55.803 -0.031 0.000 0.832 43 Q CB -0.703 28.034 28.738 -0.002 0.000 0.897 43 Q HN 0.662 nan 8.270 nan 0.000 0.427 44 A N 0.633 123.393 122.820 -0.100 0.000 2.066 44 A HA -0.069 4.252 4.320 0.001 0.000 0.218 44 A C 0.594 178.041 177.584 -0.229 0.000 1.157 44 A CA 0.911 52.878 52.037 -0.117 0.000 0.670 44 A CB -0.064 18.899 19.000 -0.061 0.000 0.804 44 A HN 0.331 nan 8.150 nan 0.000 0.453 45 K N -0.453 119.663 120.400 -0.473 0.000 3.167 45 K HA -0.135 4.186 4.320 0.001 0.000 0.272 45 K C -0.425 175.886 176.600 -0.482 0.000 1.137 45 K CA 1.033 56.748 56.287 -0.953 0.000 0.800 45 K CB -1.796 30.352 32.500 -0.587 0.000 1.253 45 K HN 0.947 nan 8.250 nan 0.000 0.497 46 N N -1.288 117.302 118.700 -0.184 0.000 2.405 46 N HA 0.659 5.400 4.740 0.001 0.000 0.285 46 N C -1.301 174.345 175.510 0.225 0.000 1.262 46 N CA -0.738 52.346 53.050 0.057 0.000 0.773 46 N CB 2.421 40.925 38.487 0.029 0.000 1.490 46 N HN -0.032 nan 8.380 nan 0.000 0.486 47 V N 0.078 120.122 119.914 0.216 0.000 2.686 47 V HA 0.445 4.565 4.120 0.001 0.000 0.306 47 V C -1.743 174.471 176.094 0.201 0.000 1.065 47 V CA -0.591 61.860 62.300 0.252 0.000 0.894 47 V CB 1.755 33.717 31.823 0.232 0.000 1.004 47 V HN 0.768 nan 8.190 nan 0.000 0.424 48 D N 5.035 125.557 120.400 0.202 0.000 2.362 48 D HA 0.348 4.988 4.640 0.001 0.000 0.247 48 D C -0.352 176.044 176.300 0.160 0.000 1.050 48 D CA -0.237 53.855 54.000 0.153 0.000 0.839 48 D CB 2.714 43.560 40.800 0.076 0.000 1.283 48 D HN 0.651 nan 8.370 nan 0.000 0.477 49 L N 2.606 123.885 121.223 0.093 0.000 2.455 49 L HA -0.009 4.332 4.340 0.001 0.000 0.272 49 L C 0.370 177.160 176.870 -0.135 0.000 1.174 49 L CA -0.126 54.620 54.840 -0.156 0.000 0.869 49 L CB 0.561 42.514 42.059 -0.177 0.000 1.130 49 L HN 0.339 nan 8.230 nan 0.000 0.474 50 L N 3.509 124.614 121.223 -0.196 0.000 2.362 50 L HA 0.332 4.672 4.340 0.001 0.000 0.204 50 L C 0.473 177.262 176.870 -0.134 0.000 1.060 50 L CA 0.967 55.731 54.840 -0.125 0.000 0.827 50 L CB 0.048 42.044 42.059 -0.106 0.000 1.027 50 L HN 0.784 nan 8.230 nan 0.000 0.474 51 Q N -2.264 117.427 119.800 -0.181 0.000 2.782 51 Q HA 0.462 4.802 4.340 0.001 0.000 0.308 51 Q C -1.683 174.222 176.000 -0.158 0.000 0.883 51 Q CA -0.518 55.200 55.803 -0.141 0.000 0.755 51 Q CB 2.021 30.689 28.738 -0.117 0.000 1.454 51 Q HN -0.100 nan 8.270 nan 0.000 0.452 52 S N 0.817 116.458 115.700 -0.100 0.000 2.584 52 S HA 0.545 5.016 4.470 0.001 0.000 0.280 52 S C -1.971 172.627 174.600 -0.005 0.000 1.162 52 S CA -0.540 57.624 58.200 -0.060 0.000 0.951 52 S CB 0.692 63.856 63.200 -0.060 0.000 1.108 52 S HN 0.459 nan 8.310 nan 0.000 0.464 53 L N 4.235 125.490 121.223 0.053 0.000 2.346 53 L HA 0.675 5.015 4.340 0.001 0.000 0.276 53 L C 0.148 177.206 176.870 0.314 0.000 1.006 53 L CA -0.843 54.085 54.840 0.146 0.000 0.817 53 L CB 2.004 44.068 42.059 0.007 0.000 1.272 53 L HN 0.570 nan 8.230 nan 0.000 0.421 54 R N 1.642 122.326 120.500 0.306 0.000 2.494 54 R HA 0.463 4.803 4.340 0.001 0.000 0.305 54 R C -1.660 174.744 176.300 0.174 0.000 0.959 54 R CA -0.541 55.681 56.100 0.202 0.000 0.864 54 R CB 1.887 32.248 30.300 0.101 0.000 1.159 54 R HN 0.489 nan 8.270 nan 0.000 0.446 55 Y N 2.565 122.715 120.300 -0.249 0.000 2.567 55 Y HA 0.194 4.744 4.550 0.001 0.000 0.333 55 Y C 0.891 176.613 175.900 -0.296 0.000 1.106 55 Y CA -0.894 56.905 58.100 -0.502 0.000 1.157 55 Y CB 1.528 39.362 38.460 -1.042 0.000 1.277 55 Y HN 0.612 nan 8.280 nan 0.000 0.490 56 K N 0.396 120.150 120.400 -1.078 0.000 2.147 56 K HA -0.063 4.258 4.320 0.001 0.000 0.205 56 K C -0.453 175.850 176.600 -0.494 0.000 1.049 56 K CA 1.454 57.270 56.287 -0.785 0.000 0.936 56 K CB -0.287 31.641 32.500 -0.953 0.000 0.722 56 K HN 0.672 nan 8.250 nan 0.000 0.446 57 H N 0.767 119.580 119.070 -0.429 0.000 2.573 57 H HA 0.322 4.878 4.556 0.001 0.000 0.351 57 H C -2.562 172.722 175.328 -0.073 0.000 1.163 57 H CA -3.065 52.896 56.048 -0.145 0.000 1.205 57 H CB 1.634 31.360 29.762 -0.060 0.000 1.605 57 H HN -0.082 nan 8.280 nan 0.000 0.525 58 P HA -0.017 nan 4.420 nan 0.000 0.268 58 P C -0.639 176.483 177.300 -0.296 0.000 1.204 58 P CA 0.245 63.235 63.100 -0.182 0.000 0.768 58 P CB 0.595 32.081 31.700 -0.356 0.000 0.842 59 L N 4.077 125.138 121.223 -0.270 0.000 2.276 59 L HA 0.277 4.617 4.340 0.001 0.000 0.286 59 L C 1.366 178.026 176.870 -0.350 0.000 1.061 59 L CA -0.338 54.359 54.840 -0.240 0.000 0.807 59 L CB 0.740 42.737 42.059 -0.103 0.000 1.177 59 L HN 0.379 nan 8.230 nan 0.000 0.429 60 L N 2.980 124.005 121.223 -0.331 0.000 2.513 60 L HA 0.168 4.509 4.340 0.001 0.000 0.222 60 L C 0.399 177.209 176.870 -0.100 0.000 1.096 60 L CA 0.110 54.782 54.840 -0.281 0.000 0.857 60 L CB 0.322 42.162 42.059 -0.365 0.000 1.026 60 L HN 0.826 nan 8.230 nan 0.000 0.469 61 C N -3.019 116.235 119.300 -0.077 0.000 3.216 61 C HA 0.689 5.150 4.460 0.001 0.000 0.346 61 C C -0.717 174.283 174.990 0.017 0.000 1.384 61 C CA -1.600 57.412 59.018 -0.010 0.000 1.208 61 C CB 1.154 28.879 27.740 -0.025 0.000 1.483 61 C HN 0.370 nan 8.230 nan 0.000 0.453 62 C N 0.825 120.158 119.300 0.055 0.000 3.312 62 C HA 0.956 5.416 4.460 0.001 0.000 0.332 62 C C -1.365 173.697 174.990 0.120 0.000 1.340 62 C CA -0.151 58.925 59.018 0.097 0.000 1.265 62 C CB 1.166 28.977 27.740 0.119 0.000 1.563 62 C HN 1.434 nan 8.230 nan 0.000 0.471 63 N N -0.819 117.981 118.700 0.167 0.000 3.227 63 N HA 0.771 5.511 4.740 0.001 0.000 0.241 63 N C -1.761 173.904 175.510 0.258 0.000 1.480 63 N CA -0.065 53.072 53.050 0.145 0.000 0.886 63 N CB 2.046 40.519 38.487 -0.023 0.000 1.406 63 N HN 1.113 nan 8.380 nan 0.000 0.514 64 F N -0.590 119.430 119.950 0.117 0.000 2.662 64 F HA 0.745 5.272 4.527 0.001 0.000 0.312 64 F C -1.270 174.598 175.800 0.114 0.000 1.113 64 F CA -0.916 57.164 58.000 0.133 0.000 0.951 64 F CB 1.097 40.146 39.000 0.081 0.000 1.344 64 F HN 0.189 nan 8.300 nan 0.000 0.462 65 I N 1.420 122.154 120.570 0.274 0.000 2.436 65 I HA 0.307 4.478 4.170 0.001 0.000 0.289 65 I C -1.226 175.061 176.117 0.282 0.000 1.010 65 I CA -0.296 61.105 61.300 0.169 0.000 1.098 65 I CB 1.837 39.920 38.000 0.138 0.000 1.266 65 I HN 0.723 nan 8.210 nan 0.000 0.434 66 D N 3.821 124.387 120.400 0.277 0.000 2.963 66 D HA 0.110 4.750 4.640 0.001 0.000 0.361 66 D C 0.857 177.235 176.300 0.131 0.000 1.317 66 D CA -0.253 53.883 54.000 0.227 0.000 0.832 66 D CB 0.295 41.279 40.800 0.306 0.000 1.135 66 D HN 0.506 nan 8.370 nan 0.000 0.476 67 N N -0.874 117.882 118.700 0.094 0.000 2.354 67 N HA -0.078 4.663 4.740 0.001 0.000 0.179 67 N C 1.048 176.585 175.510 0.045 0.000 1.021 67 N CA 1.880 54.966 53.050 0.060 0.000 0.887 67 N CB 0.025 38.537 38.487 0.042 0.000 0.974 67 N HN 0.311 nan 8.380 nan 0.000 0.437 68 T N -5.208 109.372 114.554 0.044 0.000 3.824 68 T HA 0.133 4.483 4.350 0.001 0.000 0.274 68 T C -1.047 173.667 174.700 0.024 0.000 0.906 68 T CA -0.346 61.771 62.100 0.028 0.000 1.170 68 T CB -0.214 68.666 68.868 0.020 0.000 1.047 68 T HN -0.078 nan 8.240 nan 0.000 0.421 69 D N 2.122 122.539 120.400 0.027 0.000 2.233 69 D HA 0.591 5.231 4.640 0.001 0.000 0.240 69 D C -0.789 175.532 176.300 0.034 0.000 1.074 69 D CA -0.473 53.537 54.000 0.017 0.000 0.838 69 D CB 1.682 42.488 40.800 0.010 0.000 1.124 69 D HN 0.304 nan 8.370 nan 0.000 0.475 70 L N 3.529 124.763 121.223 0.018 0.000 2.477 70 L HA 0.154 4.494 4.340 0.001 0.000 0.272 70 L C -0.446 176.439 176.870 0.025 0.000 1.157 70 L CA 0.477 55.337 54.840 0.033 0.000 0.889 70 L CB -0.070 41.975 42.059 -0.023 0.000 1.158 70 L HN 0.384 nan 8.230 nan 0.000 0.473 71 Q N 5.658 125.506 119.800 0.081 0.000 2.292 71 Q HA 0.547 4.887 4.340 0.001 0.000 0.270 71 Q C -1.214 174.818 176.000 0.054 0.000 1.024 71 Q CA -0.709 55.103 55.803 0.014 0.000 0.768 71 Q CB 1.840 30.604 28.738 0.044 0.000 1.250 71 Q HN 0.604 nan 8.270 nan 0.000 0.447 72 I N 2.525 123.030 120.570 -0.108 0.000 2.498 72 I HA 0.481 4.652 4.170 0.001 0.000 0.301 72 I C -1.027 174.926 176.117 -0.274 0.000 0.984 72 I CA -1.064 60.216 61.300 -0.033 0.000 1.204 72 I CB 1.058 39.045 38.000 -0.021 0.000 1.362 72 I HN 0.593 nan 8.210 nan 0.000 0.471 73 Y N 3.779 124.110 120.300 0.052 0.000 2.512 73 Y HA 0.660 5.211 4.550 0.001 0.000 0.348 73 Y C -0.216 175.700 175.900 0.026 0.000 0.990 73 Y CA -0.910 57.205 58.100 0.025 0.000 1.033 73 Y CB 2.162 40.626 38.460 0.007 0.000 1.259 73 Y HN 0.288 nan 8.280 nan 0.000 0.461 74 V N -1.009 118.999 119.914 0.155 0.000 3.130 74 V HA 1.075 5.196 4.120 0.001 0.000 0.310 74 V C -0.446 175.644 176.094 -0.007 0.000 1.158 74 V CA -0.990 61.350 62.300 0.067 0.000 1.029 74 V CB 1.775 33.633 31.823 0.057 0.000 1.057 74 V HN 0.950 nan 8.190 nan 0.000 0.436 75 G N 0.644 109.404 108.800 -0.067 0.000 2.513 75 G HA2 0.694 4.654 3.960 0.001 0.000 0.317 75 G HA3 0.694 4.654 3.960 0.001 0.000 0.317 75 G C -0.333 174.457 174.900 -0.183 0.000 1.277 75 G CA -0.014 45.009 45.100 -0.128 0.000 0.955 75 G HN 1.368 nan 8.290 nan 0.000 0.484 76 T N -1.276 113.169 114.554 -0.180 0.000 2.952 76 T HA 0.415 4.765 4.350 0.001 0.000 0.286 76 T C 1.497 176.042 174.700 -0.259 0.000 1.024 76 T CA -0.130 61.868 62.100 -0.171 0.000 1.029 76 T CB 1.475 70.348 68.868 0.007 0.000 1.094 76 T HN 0.614 nan 8.240 nan 0.000 0.515 77 V N 0.239 119.972 119.914 -0.301 0.000 2.759 77 V HA -0.089 4.032 4.120 0.001 0.000 0.256 77 V C 2.503 178.484 176.094 -0.189 0.000 1.080 77 V CA 0.978 63.090 62.300 -0.314 0.000 1.101 77 V CB -1.206 30.468 31.823 -0.248 0.000 0.698 77 V HN 0.757 nan 8.190 nan 0.000 0.477 78 Q N 0.740 120.435 119.800 -0.176 0.000 2.472 78 Q HA 0.141 4.481 4.340 0.001 0.000 0.208 78 Q C 1.852 177.807 176.000 -0.075 0.000 0.958 78 Q CA 1.043 56.759 55.803 -0.145 0.000 0.932 78 Q CB 0.272 28.878 28.738 -0.221 0.000 1.007 78 Q HN 0.931 nan 8.270 nan 0.000 0.508 79 G N 1.136 109.872 108.800 -0.105 0.000 2.134 79 G HA2 -0.209 3.752 3.960 0.001 0.000 0.209 79 G HA3 -0.209 3.752 3.960 0.001 0.000 0.209 79 G C -0.382 174.479 174.900 -0.064 0.000 0.993 79 G CA -0.020 45.023 45.100 -0.096 0.000 0.669 79 G HN 0.377 nan 8.290 nan 0.000 0.519 80 E N -0.437 119.737 120.200 -0.043 0.000 2.248 80 E HA 0.710 5.061 4.350 0.001 0.000 0.272 80 E C -0.008 176.555 176.600 -0.062 0.000 1.008 80 E CA -0.833 55.550 56.400 -0.028 0.000 0.856 80 E CB 1.802 31.511 29.700 0.015 0.000 1.120 80 E HN 0.286 nan 8.360 nan 0.000 0.397 81 I N 3.092 123.640 120.570 -0.036 0.000 2.382 81 I HA 0.235 4.406 4.170 0.001 0.000 0.285 81 I C -0.811 175.326 176.117 0.033 0.000 1.007 81 I CA -0.523 60.772 61.300 -0.007 0.000 1.142 81 I CB 0.562 38.559 38.000 -0.004 0.000 1.289 81 I HN 0.248 nan 8.210 nan 0.000 0.453 82 L N 5.966 127.200 121.223 0.017 0.000 2.322 82 L HA 0.519 4.859 4.340 0.001 0.000 0.279 82 L C 0.040 176.942 176.870 0.053 0.000 1.036 82 L CA -0.790 54.062 54.840 0.019 0.000 0.807 82 L CB 1.435 43.450 42.059 -0.073 0.000 1.226 82 L HN 0.494 nan 8.230 nan 0.000 0.433 83 K N 1.774 122.155 120.400 -0.032 0.000 2.234 83 K HA 0.495 4.815 4.320 0.001 0.000 0.282 83 K C -1.060 175.365 176.600 -0.292 0.000 1.039 83 K CA -0.517 55.582 56.287 -0.313 0.000 0.928 83 K CB 1.329 33.694 32.500 -0.225 0.000 1.039 83 K HN 0.392 nan 8.250 nan 0.000 0.470 84 V N 3.797 123.473 119.914 -0.397 0.000 2.427 84 V HA 0.157 4.277 4.120 0.001 0.000 0.286 84 V C -0.397 175.493 176.094 -0.340 0.000 1.034 84 V CA -0.664 61.400 62.300 -0.393 0.000 0.893 84 V CB 1.487 33.108 31.823 -0.335 0.000 0.982 84 V HN 0.801 nan 8.190 nan 0.000 0.452 85 D N 3.755 123.947 120.400 -0.346 0.000 2.440 85 D HA 0.363 5.003 4.640 0.001 0.000 0.239 85 D C 0.675 176.829 176.300 -0.243 0.000 1.084 85 D CA -0.341 53.513 54.000 -0.244 0.000 0.843 85 D CB 1.734 42.417 40.800 -0.194 0.000 1.097 85 D HN 0.378 nan 8.370 nan 0.000 0.531 86 L N 3.877 124.986 121.223 -0.191 0.000 2.156 86 L HA -0.034 4.306 4.340 0.001 0.000 0.208 86 L C 2.133 178.925 176.870 -0.130 0.000 1.095 86 L CA 0.751 55.493 54.840 -0.164 0.000 0.770 86 L CB -0.257 41.721 42.059 -0.135 0.000 0.914 86 L HN 0.558 nan 8.230 nan 0.000 0.439 87 I N -3.059 117.444 120.570 -0.112 0.000 2.681 87 I HA 0.301 4.471 4.170 0.001 0.000 0.247 87 I C 1.574 177.643 176.117 -0.081 0.000 1.091 87 I CA 0.374 61.623 61.300 -0.086 0.000 1.442 87 I CB -0.869 37.088 38.000 -0.071 0.000 1.219 87 I HN -0.044 nan 8.210 nan 0.000 0.451 88 G N 0.635 109.386 108.800 -0.082 0.000 2.516 88 G HA2 0.410 4.371 3.960 0.001 0.000 0.276 88 G HA3 0.410 4.371 3.960 0.001 0.000 0.276 88 G C -0.743 174.111 174.900 -0.076 0.000 1.390 88 G CA -0.110 44.948 45.100 -0.069 0.000 1.050 88 G HN 0.380 nan 8.290 nan 0.000 0.519 89 S N -0.647 115.019 115.700 -0.057 0.000 2.542 89 S HA 0.683 5.154 4.470 0.001 0.000 0.293 89 S C -2.403 172.176 174.600 -0.035 0.000 1.089 89 S CA -1.001 57.172 58.200 -0.046 0.000 0.961 89 S CB 1.196 64.380 63.200 -0.026 0.000 1.062 89 S HN 0.467 nan 8.310 nan 0.000 0.483 90 P HA 0.396 nan 4.420 nan 0.000 0.272 90 P C 0.303 177.556 177.300 -0.078 0.000 1.240 90 P CA -0.520 62.573 63.100 -0.012 0.000 0.791 90 P CB 0.463 32.182 31.700 0.033 0.000 0.978 91 S N -1.005 114.634 115.700 -0.101 0.000 2.395 91 S HA 0.101 4.571 4.470 0.001 0.000 0.225 91 S C 0.284 174.509 174.600 -0.625 0.000 1.027 91 S CA 0.804 58.788 58.200 -0.359 0.000 0.965 91 S CB -0.360 62.614 63.200 -0.377 0.000 0.812 91 S HN 0.363 nan 8.310 nan 0.000 0.482 92 F N 0.858 120.775 119.950 -0.055 0.000 2.546 92 F HA 0.629 5.157 4.527 0.001 0.000 0.320 92 F C -0.042 175.708 175.800 -0.084 0.000 1.076 92 F CA -0.913 57.015 58.000 -0.120 0.000 0.928 92 F CB 1.556 40.420 39.000 -0.226 0.000 1.189 92 F HN -0.133 nan 8.300 nan 0.000 0.465 93 Q N 1.878 121.722 119.800 0.074 0.000 2.309 93 Q HA 0.644 4.984 4.340 0.001 0.000 0.254 93 Q C -1.375 174.647 176.000 0.037 0.000 0.938 93 Q CA -0.739 55.091 55.803 0.046 0.000 0.789 93 Q CB 1.920 30.665 28.738 0.011 0.000 1.313 93 Q HN 0.891 nan 8.270 nan 0.000 0.438 94 A N 4.769 127.613 122.820 0.040 0.000 2.488 94 A HA 0.310 4.630 4.320 0.001 0.000 0.249 94 A C -0.113 177.501 177.584 0.051 0.000 1.083 94 A CA -0.094 51.964 52.037 0.034 0.000 0.768 94 A CB 0.128 19.153 19.000 0.043 0.000 1.017 94 A HN 0.790 nan 8.150 nan 0.000 0.496 95 L N 2.248 123.507 121.223 0.061 0.000 2.436 95 L HA 0.326 4.666 4.340 0.001 0.000 0.265 95 L C 1.349 178.248 176.870 0.048 0.000 1.168 95 L CA -0.395 54.488 54.840 0.072 0.000 0.815 95 L CB 0.793 42.903 42.059 0.083 0.000 1.109 95 L HN 0.927 nan 8.230 nan 0.000 0.462 96 T N -2.153 112.434 114.554 0.055 0.000 2.862 96 T HA 0.246 4.597 4.350 0.001 0.000 0.276 96 T C 0.644 175.363 174.700 0.032 0.000 0.974 96 T CA -0.648 61.480 62.100 0.046 0.000 0.966 96 T CB 1.127 70.029 68.868 0.057 0.000 1.072 96 T HN 0.700 nan 8.240 nan 0.000 0.538 97 N N -0.149 118.567 118.700 0.027 0.000 2.800 97 N HA -0.170 4.570 4.740 0.001 0.000 0.250 97 N C -0.599 174.900 175.510 -0.019 0.000 1.078 97 N CA 0.629 53.684 53.050 0.008 0.000 0.804 97 N CB -1.330 37.163 38.487 0.010 0.000 1.135 97 N HN 0.784 nan 8.380 nan 0.000 0.565 98 N N 1.589 120.281 118.700 -0.014 0.000 2.401 98 N HA 0.127 4.867 4.740 0.001 0.000 0.255 98 N C 0.714 176.211 175.510 -0.022 0.000 1.110 98 N CA 0.300 53.334 53.050 -0.027 0.000 0.949 98 N CB 0.579 39.053 38.487 -0.021 0.000 1.110 98 N HN 0.172 nan 8.380 nan 0.000 0.490 99 E N 1.536 121.717 120.200 -0.031 0.000 2.478 99 E HA 0.182 4.532 4.350 0.001 0.000 0.194 99 E C 0.175 176.764 176.600 -0.019 0.000 1.045 99 E CA -0.102 56.285 56.400 -0.022 0.000 0.868 99 E CB 0.294 29.978 29.700 -0.026 0.000 0.885 99 E HN 0.664 nan 8.360 nan 0.000 0.505 100 A N 1.336 124.139 122.820 -0.028 0.000 2.511 100 A HA 0.037 4.357 4.320 0.001 0.000 0.242 100 A C 0.636 178.214 177.584 -0.010 0.000 1.069 100 A CA -0.066 51.956 52.037 -0.025 0.000 0.763 100 A CB 0.234 19.204 19.000 -0.050 0.000 1.001 100 A HN 0.149 nan 8.150 nan 0.000 0.498 101 N N 0.955 119.660 118.700 0.009 0.000 2.463 101 N HA 0.166 4.906 4.740 0.001 0.000 0.183 101 N C 0.194 175.727 175.510 0.039 0.000 1.064 101 N CA 0.390 53.453 53.050 0.021 0.000 0.879 101 N CB 0.006 38.511 38.487 0.030 0.000 1.148 101 N HN 0.620 nan 8.380 nan 0.000 0.451 102 L N 0.453 121.719 121.223 0.072 0.000 2.365 102 L HA 0.487 4.828 4.340 0.001 0.000 0.267 102 L C 1.095 177.971 176.870 0.011 0.000 1.033 102 L CA -1.085 53.844 54.840 0.149 0.000 0.802 102 L CB 0.801 43.051 42.059 0.319 0.000 1.267 102 L HN 0.011 nan 8.230 nan 0.000 0.457 103 G N 0.929 109.678 108.800 -0.085 0.000 2.464 103 G HA2 0.084 4.044 3.960 0.001 0.000 0.231 103 G HA3 0.084 4.044 3.960 0.001 0.000 0.231 103 G C -0.109 174.367 174.900 -0.708 0.000 1.267 103 G CA -0.459 44.284 45.100 -0.595 0.000 0.863 103 G HN 0.281 nan 8.290 nan 0.000 0.559 104 I N 2.681 122.934 120.570 -0.529 0.000 2.294 104 I HA 0.060 4.231 4.170 0.001 0.000 0.295 104 I C 1.715 177.547 176.117 -0.476 0.000 1.098 104 I CA -0.854 60.210 61.300 -0.392 0.000 1.277 104 I CB 0.107 37.963 38.000 -0.239 0.000 1.434 104 I HN 0.708 nan 8.210 nan 0.000 0.498 105 C N 4.823 123.814 119.300 -0.515 0.000 2.495 105 C HA 0.299 4.759 4.460 0.001 0.000 0.275 105 C C 1.089 176.016 174.990 -0.105 0.000 1.392 105 C CA -0.030 58.781 59.018 -0.346 0.000 1.766 105 C CB -0.554 27.068 27.740 -0.198 0.000 1.933 105 C HN 0.729 nan 8.230 nan 0.000 0.519 106 R N -0.424 120.018 120.500 -0.096 0.000 2.594 106 R HA 0.710 5.051 4.340 0.001 0.000 0.265 106 R C -1.788 174.477 176.300 -0.058 0.000 1.070 106 R CA -0.469 55.608 56.100 -0.040 0.000 0.909 106 R CB 1.041 31.343 30.300 0.004 0.000 1.243 106 R HN 0.414 nan 8.270 nan 0.000 0.455 107 I N 3.062 123.607 120.570 -0.041 0.000 2.439 107 I HA 0.418 4.588 4.170 0.001 0.000 0.283 107 I C -0.620 175.468 176.117 -0.049 0.000 1.023 107 I CA -0.648 60.619 61.300 -0.055 0.000 1.100 107 I CB 1.647 39.624 38.000 -0.039 0.000 1.238 107 I HN 0.489 nan 8.210 nan 0.000 0.445 108 C N 4.157 123.417 119.300 -0.066 0.000 2.401 108 C HA 0.451 4.912 4.460 0.001 0.000 0.356 108 C C 0.445 175.395 174.990 -0.068 0.000 1.192 108 C CA -0.838 58.144 59.018 -0.060 0.000 2.028 108 C CB 1.616 29.324 27.740 -0.053 0.000 2.344 108 C HN 0.586 nan 8.230 nan 0.000 0.525 109 K N 0.921 121.283 120.400 -0.063 0.000 2.412 109 K HA 0.113 4.433 4.320 0.001 0.000 0.281 109 K C -0.896 175.740 176.600 0.059 0.000 1.027 109 K CA 0.471 56.728 56.287 -0.049 0.000 0.989 109 K CB -0.049 32.411 32.500 -0.068 0.000 0.935 109 K HN 0.765 nan 8.250 nan 0.000 0.475 110 Y N 4.680 124.923 120.300 -0.096 0.000 2.748 110 Y HA 0.356 4.907 4.550 0.001 0.000 0.359 110 Y C 0.402 176.268 175.900 -0.058 0.000 1.030 110 Y CA -0.044 58.012 58.100 -0.073 0.000 1.169 110 Y CB 0.196 38.603 38.460 -0.088 0.000 1.127 110 Y HN 0.920 nan 8.280 nan 0.000 0.644 111 G N 3.569 112.436 108.800 0.112 0.000 2.542 111 G HA2 -0.341 3.620 3.960 0.001 0.000 0.235 111 G HA3 -0.341 3.620 3.960 0.001 0.000 0.235 111 G C -0.235 174.650 174.900 -0.025 0.000 1.286 111 G CA 0.291 45.382 45.100 -0.014 0.000 0.904 111 G HN 0.654 nan 8.290 nan 0.000 0.577 112 D N -0.214 120.160 120.400 -0.043 0.000 2.469 112 D HA 0.218 4.859 4.640 0.001 0.000 0.213 112 D C 1.069 177.353 176.300 -0.027 0.000 1.135 112 D CA 1.105 55.091 54.000 -0.024 0.000 0.834 112 D CB 0.316 41.115 40.800 -0.001 0.000 1.009 112 D HN 0.597 nan 8.370 nan 0.000 0.507 113 D N -0.158 120.206 120.400 -0.060 0.000 2.500 113 D HA 0.108 4.749 4.640 0.001 0.000 0.217 113 D C 0.299 176.556 176.300 -0.072 0.000 1.159 113 D CA -0.029 53.941 54.000 -0.050 0.000 0.828 113 D CB 0.768 41.535 40.800 -0.056 0.000 1.039 113 D HN 0.000 nan 8.370 nan 0.000 0.512 114 K N -0.109 120.228 120.400 -0.104 0.000 2.439 114 K HA 0.705 5.026 4.320 0.001 0.000 0.260 114 K C -0.934 175.643 176.600 -0.038 0.000 1.032 114 K CA -0.822 55.404 56.287 -0.102 0.000 0.882 114 K CB 2.716 35.090 32.500 -0.210 0.000 1.420 114 K HN -0.123 nan 8.250 nan 0.000 0.455 115 L N 1.221 122.422 121.223 -0.037 0.000 2.415 115 L HA 0.636 4.976 4.340 0.001 0.000 0.256 115 L C -1.257 175.597 176.870 -0.026 0.000 1.010 115 L CA -1.058 53.748 54.840 -0.056 0.000 0.826 115 L CB 2.321 44.263 42.059 -0.194 0.000 1.405 115 L HN 0.595 nan 8.230 nan 0.000 0.410 116 I N 1.155 121.680 120.570 -0.074 0.000 2.534 116 I HA 0.720 4.891 4.170 0.001 0.000 0.288 116 I C -0.936 175.097 176.117 -0.140 0.000 1.077 116 I CA -0.228 60.993 61.300 -0.131 0.000 1.051 116 I CB 1.779 39.631 38.000 -0.247 0.000 1.234 116 I HN 0.696 nan 8.210 nan 0.000 0.425 117 A N 5.711 128.445 122.820 -0.143 0.000 2.320 117 A HA 0.965 5.286 4.320 0.001 0.000 0.334 117 A C -0.879 176.628 177.584 -0.128 0.000 1.147 117 A CA -0.349 51.612 52.037 -0.126 0.000 0.820 117 A CB 1.539 20.466 19.000 -0.122 0.000 1.218 117 A HN 0.930 nan 8.150 nan 0.000 0.482 118 A N 0.799 123.551 122.820 -0.112 0.000 2.401 118 A HA 0.817 5.137 4.320 0.001 0.000 0.310 118 A C -0.010 177.509 177.584 -0.108 0.000 1.075 118 A CA 0.044 52.023 52.037 -0.097 0.000 0.746 118 A CB 1.241 20.203 19.000 -0.064 0.000 1.277 118 A HN 1.932 nan 8.150 nan 0.000 0.425 119 S N 0.401 116.054 115.700 -0.079 0.000 2.607 119 S HA 0.529 4.999 4.470 0.001 0.000 0.303 119 S C 0.187 174.829 174.600 0.070 0.000 1.086 119 S CA -0.637 57.507 58.200 -0.094 0.000 0.995 119 S CB 0.713 63.870 63.200 -0.071 0.000 1.084 119 S HN 0.713 nan 8.310 nan 0.000 0.507 120 W N 1.773 123.105 121.300 0.053 0.000 2.364 120 W HA -0.044 4.617 4.660 0.001 0.000 0.281 120 W C 1.116 177.671 176.519 0.060 0.000 1.219 120 W CA 1.575 58.980 57.345 0.100 0.000 1.220 120 W CB -0.955 28.582 29.460 0.128 0.000 1.127 120 W HN 0.924 nan 8.180 nan 0.000 0.556 121 D N -1.266 119.285 120.400 0.252 0.000 2.323 121 D HA 0.172 4.813 4.640 0.001 0.000 0.239 121 D C 1.705 178.049 176.300 0.074 0.000 1.129 121 D CA 0.743 54.827 54.000 0.139 0.000 0.865 121 D CB -0.600 40.262 40.800 0.104 0.000 0.913 121 D HN 0.182 nan 8.370 nan 0.000 0.517 122 G N -0.145 108.696 108.800 0.068 0.000 2.157 122 G HA2 -0.252 3.708 3.960 0.001 0.000 0.248 122 G HA3 -0.252 3.708 3.960 0.001 0.000 0.248 122 G C -0.030 174.863 174.900 -0.011 0.000 0.979 122 G CA 0.082 45.194 45.100 0.021 0.000 0.650 122 G HN 0.418 nan 8.290 nan 0.000 0.529 123 L N 0.700 121.911 121.223 -0.020 0.000 2.326 123 L HA 0.622 4.963 4.340 0.001 0.000 0.278 123 L C 0.529 177.343 176.870 -0.093 0.000 1.092 123 L CA -0.661 54.145 54.840 -0.056 0.000 0.810 123 L CB 1.255 43.283 42.059 -0.051 0.000 1.153 123 L HN 0.079 nan 8.230 nan 0.000 0.439 124 I N 3.447 123.936 120.570 -0.135 0.000 2.411 124 I HA 0.278 4.449 4.170 0.001 0.000 0.284 124 I C -0.468 175.541 176.117 -0.180 0.000 1.012 124 I CA -0.391 60.798 61.300 -0.184 0.000 1.119 124 I CB 1.488 39.318 38.000 -0.284 0.000 1.261 124 I HN 0.614 nan 8.210 nan 0.000 0.448 125 E N 5.305 125.408 120.200 -0.162 0.000 2.212 125 E HA 0.563 4.914 4.350 0.001 0.000 0.268 125 E C -1.121 175.386 176.600 -0.154 0.000 0.902 125 E CA -0.885 55.422 56.400 -0.154 0.000 0.779 125 E CB 3.310 32.929 29.700 -0.133 0.000 1.172 125 E HN 0.197 nan 8.360 nan 0.000 0.409 126 V N 3.321 123.150 119.914 -0.143 0.000 2.539 126 V HA 0.333 4.454 4.120 0.001 0.000 0.292 126 V C -0.095 175.918 176.094 -0.134 0.000 1.045 126 V CA -0.524 61.722 62.300 -0.089 0.000 0.945 126 V CB 1.162 32.987 31.823 0.003 0.000 0.993 126 V HN 0.566 nan 8.190 nan 0.000 0.464 127 I N 3.843 124.333 120.570 -0.134 0.000 2.371 127 I HA 0.359 4.530 4.170 0.001 0.000 0.282 127 I C -0.672 175.353 176.117 -0.154 0.000 1.031 127 I CA -0.084 61.086 61.300 -0.218 0.000 1.180 127 I CB 1.207 38.946 38.000 -0.434 0.000 1.336 127 I HN 0.502 nan 8.210 nan 0.000 0.467 128 D N 8.827 129.179 120.400 -0.080 0.000 2.446 128 D HA 0.308 4.948 4.640 0.001 0.000 0.251 128 D C -2.008 174.325 176.300 0.055 0.000 1.137 128 D CA -2.049 51.941 54.000 -0.017 0.000 0.890 128 D CB 2.190 43.003 40.800 0.021 0.000 1.071 128 D HN 0.125 nan 8.370 nan 0.000 0.528 129 P HA -0.083 nan 4.420 nan 0.000 0.214 129 P C 0.964 178.310 177.300 0.076 0.000 1.162 129 P CA 0.959 64.118 63.100 0.098 0.000 0.874 129 P CB 0.063 31.843 31.700 0.134 0.000 0.784 130 R N -0.952 119.577 120.500 0.049 0.000 2.366 130 R HA 0.102 4.443 4.340 0.001 0.000 0.201 130 R C 0.512 176.826 176.300 0.023 0.000 1.057 130 R CA 0.784 56.901 56.100 0.029 0.000 1.086 130 R CB -0.875 29.433 30.300 0.014 0.000 0.914 130 R HN 0.161 nan 8.270 nan 0.000 0.476 131 N N -1.557 117.173 118.700 0.051 0.000 1.938 131 N HA 0.034 4.775 4.740 0.001 0.000 0.225 131 N C -0.747 174.788 175.510 0.042 0.000 1.400 131 N CA 0.082 53.158 53.050 0.043 0.000 0.772 131 N CB 0.679 39.214 38.487 0.081 0.000 1.124 131 N HN 0.184 nan 8.380 nan 0.000 0.513 132 Y N -0.311 119.984 120.300 -0.007 0.000 2.772 132 Y HA 0.252 4.802 4.550 0.001 0.000 0.287 132 Y C 1.420 177.325 175.900 0.008 0.000 0.985 132 Y CA 0.611 58.709 58.100 -0.003 0.000 1.207 132 Y CB 0.764 39.217 38.460 -0.011 0.000 1.425 132 Y HN 0.074 nan 8.280 nan 0.000 0.587 133 G N 1.124 110.003 108.800 0.131 0.000 2.602 133 G HA2 -0.360 3.601 3.960 0.001 0.000 0.310 133 G HA3 -0.360 3.601 3.960 0.001 0.000 0.310 133 G C 0.037 175.024 174.900 0.144 0.000 1.183 133 G CA 0.768 45.931 45.100 0.106 0.000 0.979 133 G HN 0.214 nan 8.290 nan 0.000 0.545 134 D N 2.495 122.971 120.400 0.127 0.000 2.894 134 D HA 0.491 5.132 4.640 0.001 0.000 0.248 134 D C 0.597 176.974 176.300 0.128 0.000 1.291 134 D CA 0.862 54.941 54.000 0.131 0.000 0.840 134 D CB 0.106 40.963 40.800 0.095 0.000 1.044 134 D HN 0.814 nan 8.370 nan 0.000 0.484 135 G N 0.483 109.385 108.800 0.170 0.000 2.730 135 G HA2 0.458 4.418 3.960 0.001 0.000 0.291 135 G HA3 0.458 4.418 3.960 0.001 0.000 0.291 135 G C 0.179 175.102 174.900 0.038 0.000 1.456 135 G CA -0.671 44.527 45.100 0.163 0.000 0.996 135 G HN 0.088 nan 8.290 nan 0.000 0.528 136 V N 1.241 121.126 119.914 -0.049 0.000 2.924 136 V HA 0.692 4.812 4.120 0.001 0.000 0.305 136 V C 0.058 175.988 176.094 -0.272 0.000 1.073 136 V CA -0.806 61.401 62.300 -0.155 0.000 1.098 136 V CB 1.475 33.228 31.823 -0.117 0.000 1.000 136 V HN 0.619 nan 8.190 nan 0.000 0.484 137 I N 3.822 124.178 120.570 -0.357 0.000 2.411 137 I HA 0.794 4.965 4.170 0.001 0.000 0.284 137 I C 0.525 176.505 176.117 -0.229 0.000 1.012 137 I CA -0.594 60.469 61.300 -0.395 0.000 1.119 137 I CB 0.564 38.157 38.000 -0.678 0.000 1.261 137 I HN 1.183 nan 8.210 nan 0.000 0.448 138 A N 4.948 127.670 122.820 -0.164 0.000 2.504 138 A HA 0.411 4.731 4.320 0.001 0.000 0.242 138 A C 0.624 178.131 177.584 -0.128 0.000 1.100 138 A CA 0.641 52.601 52.037 -0.128 0.000 0.786 138 A CB 0.371 19.316 19.000 -0.093 0.000 1.050 138 A HN 0.874 nan 8.150 nan 0.000 0.512 139 V N -0.622 119.214 119.914 -0.131 0.000 3.339 139 V HA 0.183 4.304 4.120 0.001 0.000 0.201 139 V C -0.057 175.952 176.094 -0.142 0.000 1.489 139 V CA 0.750 62.970 62.300 -0.133 0.000 1.228 139 V CB 0.271 31.994 31.823 -0.166 0.000 1.152 139 V HN 0.785 nan 8.190 nan 0.000 0.519 140 K N 1.764 122.055 120.400 -0.182 0.000 2.469 140 K HA 0.536 4.857 4.320 0.001 0.000 0.254 140 K C -1.351 175.180 176.600 -0.115 0.000 0.939 140 K CA -0.380 55.803 56.287 -0.172 0.000 0.812 140 K CB 2.129 34.407 32.500 -0.369 0.000 1.301 140 K HN 0.146 nan 8.250 nan 0.000 0.433 141 N N 3.314 121.981 118.700 -0.056 0.000 2.609 141 N HA 0.187 4.927 4.740 0.001 0.000 0.268 141 N C 0.248 175.756 175.510 -0.003 0.000 1.106 141 N CA -0.228 52.803 53.050 -0.033 0.000 0.823 141 N CB 0.686 39.157 38.487 -0.026 0.000 1.263 141 N HN 0.532 nan 8.380 nan 0.000 0.533 142 L N 1.282 122.509 121.223 0.007 0.000 2.642 142 L HA 0.001 4.342 4.340 0.001 0.000 0.236 142 L C 0.305 177.180 176.870 0.009 0.000 1.169 142 L CA 0.638 55.494 54.840 0.028 0.000 0.851 142 L CB -0.217 41.860 42.059 0.031 0.000 0.968 142 L HN 0.347 nan 8.230 nan 0.000 0.453 143 N N -0.893 117.809 118.700 0.003 0.000 2.553 143 N HA 0.052 4.793 4.740 0.001 0.000 0.298 143 N C 0.903 176.413 175.510 -0.000 0.000 1.596 143 N CA 0.159 53.210 53.050 0.001 0.000 0.910 143 N CB 0.966 39.455 38.487 0.003 0.000 1.336 143 N HN 0.119 nan 8.380 nan 0.000 0.497 144 S N -0.920 114.779 115.700 -0.000 0.000 2.671 144 S HA 0.197 4.668 4.470 0.001 0.000 0.220 144 S C 0.620 175.218 174.600 -0.003 0.000 0.951 144 S CA -0.150 58.049 58.200 -0.002 0.000 0.932 144 S CB 0.045 63.245 63.200 -0.001 0.000 0.777 144 S HN 0.107 nan 8.310 nan 0.000 0.508 145 N N 2.935 121.632 118.700 -0.004 0.000 2.517 145 N HA 0.220 4.961 4.740 0.001 0.000 0.285 145 N C -0.794 174.712 175.510 -0.006 0.000 1.528 145 N CA -0.106 52.940 53.050 -0.006 0.000 0.892 145 N CB 0.536 39.017 38.487 -0.010 0.000 1.356 145 N HN 0.734 nan 8.380 nan 0.000 0.495 146 N N -1.520 117.178 118.700 -0.004 0.000 3.514 146 N HA -0.034 4.707 4.740 0.001 0.000 0.268 146 N C -0.248 175.262 175.510 0.000 0.000 1.391 146 N CA -0.353 52.695 53.050 -0.003 0.000 0.821 146 N CB 0.409 38.894 38.487 -0.004 0.000 1.563 146 N HN -0.128 nan 8.380 nan 0.000 0.426 147 T N -3.909 110.645 114.554 0.001 0.000 3.040 147 T HA 0.264 4.614 4.350 0.001 0.000 0.266 147 T C 0.351 175.054 174.700 0.006 0.000 1.005 147 T CA 0.229 62.331 62.100 0.003 0.000 0.906 147 T CB 0.457 69.327 68.868 0.003 0.000 1.082 147 T HN 0.446 nan 8.240 nan 0.000 0.531 148 K N 1.547 121.950 120.400 0.006 0.000 2.303 148 K HA 0.508 4.828 4.320 0.001 0.000 0.233 148 K C 1.689 178.296 176.600 0.012 0.000 1.046 148 K CA -0.184 56.108 56.287 0.009 0.000 0.895 148 K CB 1.957 34.461 32.500 0.007 0.000 1.220 148 K HN -0.046 nan 8.250 nan 0.000 0.470 149 V N -0.673 119.251 119.914 0.017 0.000 2.343 149 V HA -0.182 3.939 4.120 0.001 0.000 0.247 149 V C 1.474 177.574 176.094 0.011 0.000 1.051 149 V CA 1.355 63.669 62.300 0.023 0.000 1.036 149 V CB -0.474 31.370 31.823 0.036 0.000 0.654 149 V HN 0.838 nan 8.190 nan 0.000 0.451 150 K N 0.668 121.071 120.400 0.004 0.000 8.153 150 K HA -0.339 3.981 4.320 0.001 0.000 0.389 150 K C 0.523 177.110 176.600 -0.021 0.000 0.556 150 K CA 2.593 58.876 56.287 -0.007 0.000 1.356 150 K CB -1.731 30.764 32.500 -0.009 0.000 0.798 150 K HN 0.784 nan 8.250 nan 0.000 1.027 151 N N 2.075 120.758 118.700 -0.028 0.000 2.455 151 N HA 0.172 4.912 4.740 0.001 0.000 0.280 151 N C -0.359 175.116 175.510 -0.058 0.000 1.055 151 N CA -0.203 52.814 53.050 -0.056 0.000 0.961 151 N CB 1.083 39.541 38.487 -0.048 0.000 1.121 151 N HN 0.184 nan 8.380 nan 0.000 0.476 152 K N 1.681 122.000 120.400 -0.134 0.000 2.306 152 K HA 0.591 4.911 4.320 0.001 0.000 0.236 152 K C -0.733 175.731 176.600 -0.226 0.000 1.013 152 K CA -0.733 55.480 56.287 -0.123 0.000 0.857 152 K CB 2.012 34.447 32.500 -0.110 0.000 1.214 152 K HN 0.333 nan 8.250 nan 0.000 0.449 153 I N 2.078 122.629 120.570 -0.032 0.000 2.410 153 I HA 0.233 4.404 4.170 0.001 0.000 0.286 153 I C 0.038 176.351 176.117 0.328 0.000 1.009 153 I CA -0.366 60.946 61.300 0.020 0.000 1.111 153 I CB 0.971 39.018 38.000 0.078 0.000 1.262 153 I HN 0.642 nan 8.210 nan 0.000 0.443 154 F N 2.433 122.497 119.950 0.189 0.000 2.559 154 F HA 0.128 4.656 4.527 0.001 0.000 0.286 154 F C 1.264 177.187 175.800 0.205 0.000 1.108 154 F CA 0.080 58.219 58.000 0.232 0.000 1.436 154 F CB 0.911 39.987 39.000 0.127 0.000 1.130 154 F HN 0.446 nan 8.300 nan 0.000 0.584 155 T N -0.098 114.638 114.554 0.304 0.000 2.792 155 T HA 0.570 4.921 4.350 0.001 0.000 0.303 155 T C -1.545 173.222 174.700 0.111 0.000 1.310 155 T CA -0.541 61.676 62.100 0.195 0.000 1.007 155 T CB 2.151 71.127 68.868 0.180 0.000 1.335 155 T HN 0.092 nan 8.240 nan 0.000 0.504 156 M N 2.308 121.956 119.600 0.079 0.000 2.562 156 M HA 0.631 5.112 4.480 0.001 0.000 0.281 156 M C -2.468 173.854 176.300 0.038 0.000 1.195 156 M CA -0.464 54.861 55.300 0.041 0.000 0.888 156 M CB 2.222 34.830 32.600 0.013 0.000 1.731 156 M HN 0.744 nan 8.290 nan 0.000 0.493 157 D N 0.879 121.295 120.400 0.027 0.000 2.609 157 D HA 0.781 5.421 4.640 0.001 0.000 0.239 157 D C -1.674 174.634 176.300 0.014 0.000 1.229 157 D CA 0.338 54.358 54.000 0.034 0.000 0.808 157 D CB 2.512 43.353 40.800 0.068 0.000 1.448 157 D HN 0.841 nan 8.370 nan 0.000 0.433 158 T N -0.455 114.106 114.554 0.013 0.000 2.841 158 T HA 0.827 5.177 4.350 0.001 0.000 0.296 158 T C -0.827 173.884 174.700 0.018 0.000 1.166 158 T CA -0.848 61.252 62.100 0.000 0.000 1.007 158 T CB 1.776 70.625 68.868 -0.031 0.000 1.253 158 T HN 0.618 nan 8.240 nan 0.000 0.511 159 N N -1.281 117.430 118.700 0.018 0.000 3.277 159 N HA 0.323 5.063 4.740 0.001 0.000 0.278 159 N C 1.134 176.666 175.510 0.037 0.000 1.544 159 N CA -0.201 52.864 53.050 0.025 0.000 0.869 159 N CB 0.460 38.952 38.487 0.010 0.000 1.584 159 N HN 0.692 nan 8.380 nan 0.000 0.564 160 S N -0.370 115.351 115.700 0.035 0.000 2.389 160 S HA -0.263 4.208 4.470 0.001 0.000 0.231 160 S C 1.192 175.825 174.600 0.055 0.000 1.052 160 S CA 2.090 60.317 58.200 0.045 0.000 1.053 160 S CB -0.966 62.252 63.200 0.030 0.000 0.886 160 S HN 1.077 nan 8.310 nan 0.000 0.456 161 S N -0.688 115.034 115.700 0.036 0.000 2.780 161 S HA 0.544 5.015 4.470 0.001 0.000 0.248 161 S C 0.076 174.702 174.600 0.043 0.000 1.036 161 S CA -0.827 57.400 58.200 0.044 0.000 1.061 161 S CB 0.305 63.520 63.200 0.025 0.000 1.037 161 S HN 0.464 nan 8.310 nan 0.000 0.584 162 R N 0.191 120.709 120.500 0.029 0.000 2.643 162 R HA 0.685 5.025 4.340 0.001 0.000 0.269 162 R C -2.317 174.006 176.300 0.038 0.000 1.037 162 R CA -0.666 55.457 56.100 0.038 0.000 0.894 162 R CB 1.765 32.038 30.300 -0.046 0.000 1.238 162 R HN 0.347 nan 8.270 nan 0.000 0.459 163 L N 4.551 125.832 121.223 0.097 0.000 2.386 163 L HA 0.711 5.052 4.340 0.001 0.000 0.271 163 L C -1.395 175.580 176.870 0.176 0.000 0.993 163 L CA -0.752 54.131 54.840 0.071 0.000 0.819 163 L CB 1.660 43.714 42.059 -0.009 0.000 1.294 163 L HN 0.746 nan 8.230 nan 0.000 0.414 164 I N 5.354 125.985 120.570 0.102 0.000 2.619 164 I HA 0.583 4.754 4.170 0.001 0.000 0.292 164 I C -1.274 174.875 176.117 0.054 0.000 1.100 164 I CA -0.724 60.638 61.300 0.104 0.000 1.043 164 I CB 2.200 40.187 38.000 -0.023 0.000 1.239 164 I HN 0.491 nan 8.210 nan 0.000 0.420 165 V N 3.463 123.416 119.914 0.064 0.000 2.628 165 V HA 0.907 5.027 4.120 0.001 0.000 0.306 165 V C 0.085 176.171 176.094 -0.013 0.000 1.045 165 V CA -0.399 61.920 62.300 0.033 0.000 0.905 165 V CB 1.349 33.204 31.823 0.053 0.000 0.997 165 V HN 0.817 nan 8.190 nan 0.000 0.436 166 G N 4.121 112.922 108.800 0.002 0.000 2.322 166 G HA2 0.651 4.612 3.960 0.001 0.000 0.309 166 G HA3 0.651 4.612 3.960 0.001 0.000 0.309 166 G C -0.687 174.171 174.900 -0.071 0.000 1.121 166 G CA -0.763 44.333 45.100 -0.006 0.000 0.886 166 G HN 0.788 nan 8.290 nan 0.000 0.447 167 M N 1.461 120.962 119.600 -0.165 0.000 2.792 167 M HA 0.406 4.886 4.480 0.001 0.000 0.290 167 M C 0.178 176.138 176.300 -0.567 0.000 1.155 167 M CA -1.253 53.803 55.300 -0.407 0.000 0.781 167 M CB 1.167 33.613 32.600 -0.256 0.000 1.741 167 M HN 0.570 nan 8.290 nan 0.000 0.473 168 N N 0.763 119.046 118.700 -0.694 0.000 2.381 168 N HA 0.160 4.901 4.740 0.001 0.000 0.254 168 N C -0.479 174.951 175.510 -0.133 0.000 1.264 168 N CA -0.139 52.673 53.050 -0.397 0.000 0.942 168 N CB 0.128 38.460 38.487 -0.258 0.000 1.190 168 N HN 0.754 nan 8.380 nan 0.000 0.495 169 N N -1.521 117.174 118.700 -0.009 0.000 2.850 169 N HA -0.209 4.532 4.740 0.001 0.000 0.249 169 N C -0.614 174.897 175.510 0.001 0.000 1.060 169 N CA 1.176 54.225 53.050 -0.001 0.000 0.825 169 N CB -1.761 36.709 38.487 -0.030 0.000 1.132 169 N HN 0.787 nan 8.380 nan 0.000 0.564 170 S N -0.974 114.741 115.700 0.024 0.000 3.641 170 S HA -0.270 4.201 4.470 0.001 0.000 0.346 170 S C 0.050 174.655 174.600 0.007 0.000 1.074 170 S CA 1.776 59.993 58.200 0.029 0.000 1.026 170 S CB -0.954 62.256 63.200 0.016 0.000 0.908 170 S HN 0.708 nan 8.310 nan 0.000 0.479 171 Q N -0.269 119.521 119.800 -0.017 0.000 2.451 171 Q HA 0.822 5.163 4.340 0.001 0.000 0.281 171 Q C -0.129 175.846 176.000 -0.041 0.000 1.099 171 Q CA -0.930 54.863 55.803 -0.016 0.000 0.806 171 Q CB 2.072 30.794 28.738 -0.028 0.000 1.419 171 Q HN 0.428 nan 8.270 nan 0.000 0.427 172 V N -1.813 118.079 119.914 -0.036 0.000 2.994 172 V HA 0.687 4.808 4.120 0.001 0.000 0.318 172 V C -0.850 175.209 176.094 -0.058 0.000 1.085 172 V CA -0.768 61.481 62.300 -0.085 0.000 0.998 172 V CB 1.686 33.362 31.823 -0.245 0.000 1.063 172 V HN 0.965 nan 8.190 nan 0.000 0.447 173 Q N 2.341 122.112 119.800 -0.048 0.000 2.271 173 Q HA 0.482 4.823 4.340 0.001 0.000 0.268 173 Q C -1.931 174.053 176.000 -0.027 0.000 1.021 173 Q CA -0.700 55.024 55.803 -0.132 0.000 0.802 173 Q CB 2.393 31.049 28.738 -0.137 0.000 1.282 173 Q HN 0.982 nan 8.270 nan 0.000 0.431 174 W N 3.554 124.697 121.300 -0.262 0.000 2.844 174 W HA 0.703 5.364 4.660 0.001 0.000 0.340 174 W C -1.894 174.431 176.519 -0.324 0.000 1.093 174 W CA -0.936 56.315 57.345 -0.155 0.000 1.212 174 W CB 0.433 29.814 29.460 -0.133 0.000 1.422 174 W HN 0.457 nan 8.180 nan 0.000 0.515 175 F N 0.956 121.016 119.950 0.184 0.000 2.618 175 F HA 0.620 5.147 4.527 0.001 0.000 0.332 175 F C 0.608 176.515 175.800 0.178 0.000 1.061 175 F CA -1.617 56.432 58.000 0.082 0.000 0.974 175 F CB 1.327 40.316 39.000 -0.018 0.000 1.310 175 F HN 0.147 nan 8.300 nan 0.000 0.491 176 R N 0.778 121.471 120.500 0.323 0.000 2.500 176 R HA 0.710 5.050 4.340 0.001 0.000 0.277 176 R C -1.411 174.983 176.300 0.156 0.000 1.026 176 R CA -0.695 55.540 56.100 0.226 0.000 1.058 176 R CB 1.069 31.480 30.300 0.184 0.000 1.078 176 R HN 0.552 nan 8.270 nan 0.000 0.509 177 L N 4.271 125.568 121.223 0.124 0.000 2.362 177 L HA 0.484 4.824 4.340 0.001 0.000 0.275 177 L C -2.027 174.925 176.870 0.137 0.000 0.998 177 L CA -2.196 52.721 54.840 0.129 0.000 0.820 177 L CB 2.226 44.353 42.059 0.114 0.000 1.270 177 L HN 0.474 nan 8.230 nan 0.000 0.415 178 P HA 0.161 nan 4.420 nan 0.000 0.271 178 P C -0.375 177.018 177.300 0.155 0.000 1.218 178 P CA -0.438 62.794 63.100 0.219 0.000 0.780 178 P CB 0.941 32.736 31.700 0.158 0.000 0.901 179 L N 1.539 122.853 121.223 0.152 0.000 2.516 179 L HA -0.020 4.320 4.340 0.001 0.000 0.288 179 L C 0.476 177.394 176.870 0.080 0.000 1.246 179 L CA 0.411 55.299 54.840 0.081 0.000 0.844 179 L CB -0.208 41.859 42.059 0.013 0.000 1.106 179 L HN 0.435 nan 8.230 nan 0.000 0.509 180 C N 1.769 121.115 119.300 0.076 0.000 2.408 180 C HA 0.239 4.699 4.460 0.001 0.000 0.321 180 C C 1.170 176.191 174.990 0.052 0.000 1.245 180 C CA -0.748 58.307 59.018 0.063 0.000 1.523 180 C CB 1.176 28.955 27.740 0.065 0.000 2.178 180 C HN 0.866 nan 8.230 nan 0.000 0.488 181 E N 0.800 121.022 120.200 0.036 0.000 2.204 181 E HA -0.123 4.228 4.350 0.001 0.000 0.195 181 E C 0.438 177.056 176.600 0.030 0.000 0.990 181 E CA 1.314 57.730 56.400 0.026 0.000 0.821 181 E CB 0.007 29.719 29.700 0.019 0.000 0.750 181 E HN 0.699 nan 8.360 nan 0.000 0.477 182 D N 0.479 120.898 120.400 0.032 0.000 2.197 182 D HA -0.060 4.581 4.640 0.001 0.000 0.290 182 D C -0.034 176.284 176.300 0.031 0.000 1.145 182 D CA -0.053 53.962 54.000 0.026 0.000 1.061 182 D CB -0.105 40.708 40.800 0.022 0.000 1.151 182 D HN -0.057 nan 8.370 nan 0.000 0.504 183 D N 1.032 121.442 120.400 0.016 0.000 8.216 183 D HA -0.165 4.476 4.640 0.001 0.000 0.154 183 D C 0.361 176.672 176.300 0.018 0.000 1.349 183 D CA 0.020 54.017 54.000 -0.005 0.000 0.887 183 D CB -0.317 40.481 40.800 -0.003 0.000 1.719 183 D HN 0.367 nan 8.370 nan 0.000 0.984 184 N N 2.389 121.095 118.700 0.010 0.000 2.273 184 N HA 0.032 4.773 4.740 0.001 0.000 0.259 184 N C 1.155 176.550 175.510 -0.192 0.000 1.320 184 N CA 0.230 53.343 53.050 0.105 0.000 0.931 184 N CB -0.883 37.668 38.487 0.106 0.000 1.075 184 N HN 0.242 nan 8.380 nan 0.000 0.433 185 G N -1.726 106.827 108.800 -0.411 0.000 2.684 185 G HA2 0.337 4.298 3.960 0.001 0.000 0.255 185 G HA3 0.337 4.298 3.960 0.001 0.000 0.255 185 G C -0.511 173.927 174.900 -0.770 0.000 1.219 185 G CA 0.355 44.821 45.100 -1.058 0.000 0.901 185 G HN 0.797 nan 8.290 nan 0.000 0.548 186 T N -0.649 113.361 114.554 -0.906 0.000 3.505 186 T HA 0.348 4.699 4.350 0.001 0.000 0.308 186 T C -0.062 174.212 174.700 -0.711 0.000 0.767 186 T CA -0.689 60.927 62.100 -0.806 0.000 1.194 186 T CB -0.664 67.508 68.868 -1.160 0.000 0.997 186 T HN 0.427 nan 8.240 nan 0.000 0.504 187 I N 2.753 123.081 120.570 -0.404 0.000 2.882 187 I HA 0.527 4.698 4.170 0.001 0.000 0.286 187 I C 0.546 176.596 176.117 -0.113 0.000 1.139 187 I CA -0.211 60.949 61.300 -0.234 0.000 1.379 187 I CB 0.894 38.799 38.000 -0.159 0.000 1.410 187 I HN 0.687 nan 8.210 nan 0.000 0.594 188 E N 2.739 122.925 120.200 -0.022 0.000 2.409 188 E HA 0.176 4.526 4.350 0.001 0.000 0.280 188 E C -1.505 175.143 176.600 0.080 0.000 1.079 188 E CA -0.740 55.703 56.400 0.072 0.000 0.840 188 E CB 1.597 31.426 29.700 0.214 0.000 1.309 188 E HN 0.396 nan 8.360 nan 0.000 0.447 189 E N 1.068 121.321 120.200 0.089 0.000 2.324 189 E HA 0.041 4.392 4.350 0.001 0.000 0.271 189 E C 0.774 177.450 176.600 0.126 0.000 1.028 189 E CA 0.425 56.868 56.400 0.071 0.000 0.890 189 E CB 1.500 31.227 29.700 0.044 0.000 1.004 189 E HN 0.587 nan 8.360 nan 0.000 0.431 190 S N 2.580 118.343 115.700 0.105 0.000 2.447 190 S HA -0.067 4.404 4.470 0.001 0.000 0.233 190 S C 1.466 176.135 174.600 0.115 0.000 1.006 190 S CA 0.781 59.078 58.200 0.162 0.000 0.957 190 S CB -0.069 63.191 63.200 0.099 0.000 0.773 190 S HN 0.769 nan 8.310 nan 0.000 0.507 191 G N 0.405 109.229 108.800 0.041 0.000 2.195 191 G HA2 -0.205 3.756 3.960 0.001 0.000 0.246 191 G HA3 -0.205 3.756 3.960 0.001 0.000 0.246 191 G C -0.029 174.842 174.900 -0.048 0.000 0.984 191 G CA 0.253 45.345 45.100 -0.013 0.000 0.633 191 G HN 0.536 nan 8.290 nan 0.000 0.525 192 L N -0.117 121.083 121.223 -0.038 0.000 2.416 192 L HA 0.514 4.855 4.340 0.001 0.000 0.262 192 L C 1.756 178.557 176.870 -0.115 0.000 1.093 192 L CA -0.855 53.946 54.840 -0.066 0.000 0.801 192 L CB 0.936 42.979 42.059 -0.028 0.000 1.191 192 L HN -0.078 nan 8.230 nan 0.000 0.459 193 K N 0.467 120.757 120.400 -0.184 0.000 2.099 193 K HA 0.061 4.382 4.320 0.001 0.000 0.203 193 K C 0.004 176.224 176.600 -0.634 0.000 1.047 193 K CA 1.135 57.154 56.287 -0.447 0.000 0.963 193 K CB 0.294 32.467 32.500 -0.545 0.000 0.759 193 K HN 0.365 nan 8.250 nan 0.000 0.451 194 Y N 0.319 120.618 120.300 -0.001 0.000 3.012 194 Y HA 0.227 4.778 4.550 0.001 0.000 0.324 194 Y C 0.363 176.282 175.900 0.031 0.000 1.342 194 Y CA -0.935 57.171 58.100 0.010 0.000 1.076 194 Y CB -0.029 38.431 38.460 -0.001 0.000 1.372 194 Y HN -0.113 nan 8.280 nan 0.000 0.688 195 Q N 1.434 121.387 119.800 0.254 0.000 2.304 195 Q HA 0.100 4.441 4.340 0.001 0.000 0.301 195 Q C -0.968 175.134 176.000 0.169 0.000 1.063 195 Q CA 0.151 56.072 55.803 0.197 0.000 0.947 195 Q CB 0.184 29.009 28.738 0.144 0.000 1.201 195 Q HN 0.414 nan 8.270 nan 0.000 0.389 196 I N 4.454 125.151 120.570 0.212 0.000 2.474 196 I HA 0.062 4.232 4.170 0.001 0.000 0.287 196 I C 1.272 177.508 176.117 0.198 0.000 1.048 196 I CA 0.026 61.434 61.300 0.179 0.000 1.383 196 I CB 0.864 38.965 38.000 0.168 0.000 1.412 196 I HN 0.750 nan 8.210 nan 0.000 0.531 197 R N 1.954 122.530 120.500 0.127 0.000 2.257 197 R HA 0.202 4.542 4.340 0.001 0.000 0.195 197 R C -0.428 175.948 176.300 0.128 0.000 0.921 197 R CA 0.153 56.319 56.100 0.111 0.000 1.069 197 R CB 0.477 30.814 30.300 0.062 0.000 1.115 197 R HN 0.611 nan 8.270 nan 0.000 0.571 198 D N -0.850 119.614 120.400 0.107 0.000 2.623 198 D HA 0.291 4.931 4.640 0.001 0.000 0.241 198 D C -1.890 174.465 176.300 0.091 0.000 1.241 198 D CA -0.410 53.652 54.000 0.104 0.000 0.788 198 D CB 2.617 43.468 40.800 0.085 0.000 1.413 198 D HN -0.195 nan 8.370 nan 0.000 0.429 199 V N 0.559 120.529 119.914 0.095 0.000 2.925 199 V HA 0.955 5.075 4.120 0.001 0.000 0.311 199 V C -1.685 174.486 176.094 0.127 0.000 1.104 199 V CA -0.226 62.133 62.300 0.098 0.000 0.954 199 V CB 1.672 33.515 31.823 0.032 0.000 1.022 199 V HN 0.827 nan 8.190 nan 0.000 0.427 200 A N 6.098 129.036 122.820 0.197 0.000 2.437 200 A HA 0.774 5.095 4.320 0.001 0.000 0.293 200 A C -1.176 176.608 177.584 0.334 0.000 1.038 200 A CA -0.626 51.571 52.037 0.267 0.000 0.708 200 A CB 1.323 20.515 19.000 0.320 0.000 1.251 200 A HN 0.958 nan 8.150 nan 0.000 0.409 201 L N 2.633 123.988 121.223 0.220 0.000 2.426 201 L HA 0.230 4.571 4.340 0.001 0.000 0.271 201 L C 0.213 177.106 176.870 0.040 0.000 1.169 201 L CA -0.182 54.732 54.840 0.123 0.000 0.836 201 L CB 0.442 42.522 42.059 0.035 0.000 1.112 201 L HN 0.604 nan 8.230 nan 0.000 0.465 202 L N 3.626 124.790 121.223 -0.098 0.000 2.473 202 L HA 0.139 4.480 4.340 0.001 0.000 0.268 202 L C -1.830 174.795 176.870 -0.407 0.000 1.215 202 L CA -1.684 52.900 54.840 -0.427 0.000 0.823 202 L CB -0.139 41.807 42.059 -0.188 0.000 1.099 202 L HN 0.373 nan 8.230 nan 0.000 0.483 203 P HA -0.078 nan 4.420 nan 0.000 0.238 203 P C 0.324 177.547 177.300 -0.128 0.000 1.434 203 P CA 0.337 63.274 63.100 -0.272 0.000 1.292 203 P CB 0.033 31.594 31.700 -0.231 0.000 1.804 204 K N 2.946 123.288 120.400 -0.097 0.000 3.631 204 K HA -0.319 4.001 4.320 0.001 0.000 0.258 204 K C 1.134 177.710 176.600 -0.040 0.000 0.760 204 K CA 2.505 58.758 56.287 -0.057 0.000 1.075 204 K CB -1.274 31.208 32.500 -0.030 0.000 1.354 204 K HN 0.359 nan 8.250 nan 0.000 0.651 205 E N 0.751 120.934 120.200 -0.028 0.000 2.492 205 E HA -0.166 4.185 4.350 0.001 0.000 0.204 205 E C 1.591 178.195 176.600 0.007 0.000 1.073 205 E CA 1.355 57.749 56.400 -0.010 0.000 0.887 205 E CB -0.110 29.586 29.700 -0.007 0.000 0.813 205 E HN 0.544 nan 8.360 nan 0.000 0.562 206 Q N -0.425 119.386 119.800 0.018 0.000 2.288 206 Q HA 0.128 4.468 4.340 0.001 0.000 0.256 206 Q C -0.642 175.415 176.000 0.095 0.000 0.835 206 Q CA -0.198 55.660 55.803 0.090 0.000 0.958 206 Q CB 0.903 29.763 28.738 0.203 0.000 1.125 206 Q HN -0.023 nan 8.270 nan 0.000 0.513 207 E N 0.298 120.494 120.200 -0.006 0.000 6.621 207 E HA -0.136 4.215 4.350 0.001 0.000 0.289 207 E C 0.000 176.529 176.600 -0.118 0.000 1.257 207 E CA 1.318 57.653 56.400 -0.108 0.000 1.311 207 E CB -1.174 28.470 29.700 -0.093 0.000 0.936 207 E HN 0.476 nan 8.360 nan 0.000 0.298 208 G N 1.133 109.790 108.800 -0.238 0.000 2.334 208 G HA2 0.365 4.326 3.960 0.001 0.000 0.249 208 G HA3 0.365 4.326 3.960 0.001 0.000 0.249 208 G C -1.459 173.392 174.900 -0.082 0.000 1.327 208 G CA 0.293 45.261 45.100 -0.219 0.000 0.979 208 G HN 1.054 nan 8.290 nan 0.000 0.471 209 Y N -2.858 117.346 120.300 -0.160 0.000 2.814 209 Y HA 0.855 5.405 4.550 0.001 0.000 0.348 209 Y C -0.555 175.304 175.900 -0.068 0.000 1.245 209 Y CA -0.915 57.136 58.100 -0.082 0.000 1.086 209 Y CB 0.732 39.149 38.460 -0.072 0.000 1.373 209 Y HN 1.996 nan 8.280 nan 0.000 0.451 210 A N 0.541 123.502 122.820 0.235 0.000 2.435 210 A HA 0.923 5.244 4.320 0.001 0.000 0.304 210 A C -0.905 176.809 177.584 0.217 0.000 1.064 210 A CA -0.225 51.874 52.037 0.104 0.000 0.727 210 A CB 0.951 20.034 19.000 0.138 0.000 1.284 210 A HN 1.854 nan 8.150 nan 0.000 0.415 211 C N 0.391 119.745 119.300 0.091 0.000 3.086 211 C HA 0.931 5.391 4.460 0.001 0.000 0.311 211 C C -0.168 174.805 174.990 -0.029 0.000 1.260 211 C CA -0.358 58.710 59.018 0.083 0.000 1.426 211 C CB 0.991 28.823 27.740 0.155 0.000 1.826 211 C HN 1.426 nan 8.230 nan 0.000 0.474 212 S N 1.383 117.075 115.700 -0.013 0.000 2.568 212 S HA 0.916 5.387 4.470 0.001 0.000 0.302 212 S C -0.260 174.341 174.600 0.000 0.000 1.082 212 S CA -0.006 58.165 58.200 -0.048 0.000 1.009 212 S CB 1.541 64.718 63.200 -0.039 0.000 1.069 212 S HN 1.919 nan 8.310 nan 0.000 0.500 213 S N 0.619 116.314 115.700 -0.008 0.000 2.766 213 S HA 0.530 5.000 4.470 0.001 0.000 0.307 213 S C 0.967 175.591 174.600 0.040 0.000 1.121 213 S CA -0.666 57.558 58.200 0.040 0.000 0.980 213 S CB 0.037 63.273 63.200 0.059 0.000 1.159 213 S HN 0.983 nan 8.310 nan 0.000 0.546 214 I N -1.148 119.455 120.570 0.055 0.000 2.928 214 I HA 0.176 4.347 4.170 0.001 0.000 0.266 214 I C 0.490 176.611 176.117 0.006 0.000 1.234 214 I CA 0.442 61.751 61.300 0.015 0.000 1.483 214 I CB -0.616 37.373 38.000 -0.018 0.000 1.097 214 I HN 0.674 nan 8.210 nan 0.000 0.455 215 D N 1.368 121.794 120.400 0.043 0.000 2.483 215 D HA 0.215 4.855 4.640 0.001 0.000 0.281 215 D C 0.934 177.264 176.300 0.050 0.000 1.174 215 D CA -0.387 53.631 54.000 0.029 0.000 0.938 215 D CB 0.286 41.102 40.800 0.027 0.000 1.002 215 D HN 0.330 nan 8.370 nan 0.000 0.501 216 G N 2.531 111.373 108.800 0.071 0.000 2.424 216 G HA2 -0.324 3.636 3.960 0.001 0.000 0.290 216 G HA3 -0.324 3.636 3.960 0.001 0.000 0.290 216 G C 0.115 175.019 174.900 0.007 0.000 0.912 216 G CA 0.807 45.968 45.100 0.103 0.000 1.142 216 G HN 0.755 nan 8.290 nan 0.000 0.501 217 R N -1.081 119.376 120.500 -0.072 0.000 2.651 217 R HA 0.620 4.961 4.340 0.001 0.000 0.278 217 R C -1.359 174.718 176.300 -0.372 0.000 1.010 217 R CA -0.805 55.158 56.100 -0.228 0.000 0.896 217 R CB 1.985 32.202 30.300 -0.138 0.000 1.211 217 R HN 0.141 nan 8.270 nan 0.000 0.456 218 V N 2.700 122.162 119.914 -0.753 0.000 2.531 218 V HA 0.710 4.831 4.120 0.001 0.000 0.301 218 V C -0.587 175.060 176.094 -0.745 0.000 1.034 218 V CA -0.655 61.166 62.300 -0.799 0.000 0.865 218 V CB 1.603 32.714 31.823 -1.187 0.000 0.995 218 V HN 0.920 nan 8.190 nan 0.000 0.424 219 A N 4.792 127.355 122.820 -0.428 0.000 2.337 219 A HA 0.941 5.261 4.320 0.001 0.000 0.329 219 A C -0.890 176.438 177.584 -0.427 0.000 1.146 219 A CA -0.537 51.270 52.037 -0.384 0.000 0.800 219 A CB 1.653 20.522 19.000 -0.219 0.000 1.220 219 A HN 0.682 nan 8.150 nan 0.000 0.472 220 V N 1.281 120.808 119.914 -0.646 0.000 2.823 220 V HA 0.619 4.740 4.120 0.001 0.000 0.312 220 V C -0.291 175.374 176.094 -0.716 0.000 1.072 220 V CA -0.566 61.293 62.300 -0.736 0.000 0.937 220 V CB 1.901 33.161 31.823 -0.938 0.000 1.013 220 V HN 0.988 nan 8.190 nan 0.000 0.430 221 E N 2.029 121.737 120.200 -0.819 0.000 2.263 221 E HA 0.581 4.932 4.350 0.001 0.000 0.268 221 E C -2.089 174.249 176.600 -0.438 0.000 0.884 221 E CA -0.462 55.607 56.400 -0.552 0.000 0.766 221 E CB 1.681 31.087 29.700 -0.490 0.000 1.196 221 E HN 0.502 nan 8.360 nan 0.000 0.416 222 F N 3.349 123.360 119.950 0.101 0.000 2.469 222 F HA 0.513 5.041 4.527 0.001 0.000 0.332 222 F C -0.269 175.687 175.800 0.260 0.000 1.103 222 F CA -0.531 57.579 58.000 0.182 0.000 0.979 222 F CB 1.074 40.149 39.000 0.125 0.000 1.137 222 F HN 0.347 nan 8.300 nan 0.000 0.463 223 F N 1.365 121.403 119.950 0.147 0.000 2.470 223 F HA 0.385 4.912 4.527 0.001 0.000 0.329 223 F C 0.556 176.399 175.800 0.073 0.000 1.072 223 F CA -0.552 57.495 58.000 0.077 0.000 0.989 223 F CB 1.553 40.562 39.000 0.013 0.000 1.193 223 F HN 0.453 nan 8.300 nan 0.000 0.481 224 D N 0.784 121.296 120.400 0.188 0.000 2.594 224 D HA 0.104 4.744 4.640 0.001 0.000 0.256 224 D C -0.617 175.738 176.300 0.092 0.000 1.393 224 D CA 0.060 54.127 54.000 0.110 0.000 0.797 224 D CB 0.069 40.902 40.800 0.055 0.000 1.110 224 D HN 0.680 nan 8.370 nan 0.000 0.495 233 S N 1.008 116.606 115.700 -0.170 0.000 2.582 233 S HA 0.501 4.972 4.470 0.001 0.000 0.296 233 S C -1.581 172.950 174.600 -0.115 0.000 1.118 233 S CA -0.863 57.160 58.200 -0.294 0.000 0.947 233 S CB 1.036 63.770 63.200 -0.778 0.000 1.131 233 S HN 0.323 nan 8.310 nan 0.000 0.453 234 K N 1.837 122.260 120.400 0.039 0.000 2.110 234 K HA 0.671 4.991 4.320 0.001 0.000 0.263 234 K C -0.201 176.496 176.600 0.161 0.000 0.975 234 K CA -0.837 55.537 56.287 0.145 0.000 0.895 234 K CB 1.541 34.202 32.500 0.268 0.000 1.060 234 K HN 0.672 nan 8.250 nan 0.000 0.448 235 R N 2.543 123.138 120.500 0.157 0.000 2.651 235 R HA 0.483 4.823 4.340 0.001 0.000 0.278 235 R C -1.751 174.693 176.300 0.241 0.000 1.010 235 R CA -0.629 55.525 56.100 0.090 0.000 0.896 235 R CB 1.064 31.364 30.300 -0.000 0.000 1.211 235 R HN 0.644 nan 8.270 nan 0.000 0.456 236 F N 0.496 120.454 119.950 0.013 0.000 2.703 236 F HA 0.835 5.363 4.527 0.001 0.000 0.308 236 F C -2.040 173.797 175.800 0.061 0.000 1.126 236 F CA -0.722 57.313 58.000 0.059 0.000 0.959 236 F CB 1.354 40.424 39.000 0.117 0.000 1.297 236 F HN 0.650 nan 8.300 nan 0.000 0.441 237 A N 2.105 125.022 122.820 0.162 0.000 2.527 237 A HA 0.957 5.277 4.320 0.001 0.000 0.293 237 A C -1.865 175.863 177.584 0.241 0.000 1.117 237 A CA -0.649 51.383 52.037 -0.007 0.000 0.723 237 A CB 1.663 20.600 19.000 -0.105 0.000 1.313 237 A HN 1.558 nan 8.150 nan 0.000 0.411 238 F N -1.184 118.723 119.950 -0.072 0.000 2.654 238 F HA 0.767 5.294 4.527 0.001 0.000 0.308 238 F C -0.392 175.348 175.800 -0.100 0.000 1.108 238 F CA -1.088 56.883 58.000 -0.050 0.000 0.957 238 F CB 1.228 40.194 39.000 -0.057 0.000 1.309 238 F HN 0.582 nan 8.300 nan 0.000 0.446 239 R N 0.755 121.306 120.500 0.084 0.000 2.459 239 R HA 0.583 4.924 4.340 0.001 0.000 0.281 239 R C -0.281 176.086 176.300 0.112 0.000 1.050 239 R CA -0.045 56.070 56.100 0.026 0.000 1.055 239 R CB 1.359 31.708 30.300 0.081 0.000 1.045 239 R HN 1.127 nan 8.270 nan 0.000 0.495 240 C N -2.124 117.221 119.300 0.075 0.000 4.061 240 C HA 0.257 4.717 4.460 0.001 0.000 0.568 240 C C 0.668 175.686 174.990 0.047 0.000 1.261 240 C CA -0.463 58.656 59.018 0.169 0.000 2.569 240 C CB 0.129 27.916 27.740 0.078 0.000 3.702 240 C HN 0.737 nan 8.230 nan 0.000 0.477 241 H N 1.784 120.976 119.070 0.203 0.000 2.375 241 H HA 0.513 5.070 4.556 0.001 0.000 0.230 241 H C -0.178 175.324 175.328 0.290 0.000 1.511 241 H CA 0.159 56.343 56.048 0.228 0.000 1.215 241 H CB 0.394 30.274 29.762 0.197 0.000 1.580 241 H HN 0.369 nan 8.280 nan 0.000 0.537 242 R N 0.673 121.333 120.500 0.266 0.000 2.700 242 R HA 0.503 4.844 4.340 0.001 0.000 0.253 242 R C -1.017 175.434 176.300 0.253 0.000 1.091 242 R CA -0.812 55.429 56.100 0.234 0.000 1.104 242 R CB 1.059 31.443 30.300 0.141 0.000 1.202 242 R HN 0.223 nan 8.270 nan 0.000 0.532 243 L N 1.343 122.690 121.223 0.207 0.000 2.611 243 L HA 0.427 4.767 4.340 0.001 0.000 0.263 243 L C -1.739 175.193 176.870 0.103 0.000 0.969 243 L CA -0.281 54.670 54.840 0.186 0.000 0.894 243 L CB 1.783 44.029 42.059 0.311 0.000 1.229 243 L HN 0.542 nan 8.230 nan 0.000 0.416 244 N N 6.351 125.096 118.700 0.075 0.000 2.402 244 N HA 0.320 5.061 4.740 0.001 0.000 0.259 244 N C -0.034 175.501 175.510 0.042 0.000 1.167 244 N CA 0.088 53.167 53.050 0.049 0.000 0.949 244 N CB 0.664 39.176 38.487 0.040 0.000 1.212 244 N HN 0.702 nan 8.380 nan 0.000 0.493 245 L N 1.138 122.382 121.223 0.035 0.000 2.793 245 L HA 0.504 4.844 4.340 0.001 0.000 0.188 245 L C 1.747 178.628 176.870 0.018 0.000 1.949 245 L CA -0.816 54.041 54.840 0.028 0.000 2.556 245 L CB 0.052 42.128 42.059 0.028 0.000 2.898 245 L HN 0.157 nan 8.230 nan 0.000 0.621 246 K N -0.740 119.669 120.400 0.014 0.000 2.019 246 K HA 0.047 4.367 4.320 0.001 0.000 0.209 246 K C 1.272 177.876 176.600 0.006 0.000 1.032 246 K CA 1.061 57.354 56.287 0.009 0.000 0.947 246 K CB -0.482 32.023 32.500 0.008 0.000 0.757 246 K HN 0.524 nan 8.250 nan 0.000 0.444 247 D N 1.067 121.468 120.400 0.003 0.000 2.162 247 D HA -0.026 4.615 4.640 0.001 0.000 0.205 247 D C 1.019 177.318 176.300 -0.001 0.000 0.964 247 D CA 1.493 55.493 54.000 0.000 0.000 0.847 247 D CB 0.216 41.015 40.800 -0.003 0.000 0.988 247 D HN 0.532 nan 8.370 nan 0.000 0.480 248 T N -2.018 112.534 114.554 -0.005 0.000 2.883 248 T HA 0.454 4.804 4.350 0.001 0.000 0.284 248 T C -0.423 174.273 174.700 -0.005 0.000 1.041 248 T CA -0.888 61.207 62.100 -0.009 0.000 1.007 248 T CB 1.905 70.760 68.868 -0.022 0.000 1.220 248 T HN -0.212 nan 8.240 nan 0.000 0.552 249 N N 0.414 119.108 118.700 -0.009 0.000 2.479 249 N HA 0.446 5.186 4.740 0.001 0.000 0.261 249 N C -1.531 173.960 175.510 -0.033 0.000 0.979 249 N CA -0.622 52.427 53.050 -0.002 0.000 0.930 249 N CB 1.319 39.814 38.487 0.014 0.000 1.172 249 N HN 0.404 nan 8.380 nan 0.000 0.499 250 L N 3.092 124.284 121.223 -0.053 0.000 2.290 250 L HA 0.517 4.857 4.340 0.001 0.000 0.284 250 L C -0.393 176.359 176.870 -0.197 0.000 1.078 250 L CA -0.168 54.570 54.840 -0.170 0.000 0.815 250 L CB 0.734 42.651 42.059 -0.238 0.000 1.162 250 L HN 0.509 nan 8.230 nan 0.000 0.435 251 A N 4.929 127.606 122.820 -0.239 0.000 2.303 251 A HA 0.627 4.948 4.320 0.001 0.000 0.320 251 A C -1.352 176.081 177.584 -0.252 0.000 1.192 251 A CA -0.410 51.552 52.037 -0.125 0.000 0.821 251 A CB 0.282 19.258 19.000 -0.040 0.000 1.188 251 A HN 0.640 nan 8.150 nan 0.000 0.492 252 Y N 1.897 122.226 120.300 0.049 0.000 2.453 252 Y HA 0.474 5.024 4.550 0.001 0.000 0.326 252 Y C -2.155 173.748 175.900 0.006 0.000 1.186 252 Y CA -2.328 55.785 58.100 0.022 0.000 1.200 252 Y CB 0.949 39.435 38.460 0.043 0.000 1.247 252 Y HN 0.453 nan 8.280 nan 0.000 0.482 253 P HA 0.072 nan 4.420 nan 0.000 0.271 253 P C -1.095 176.207 177.300 0.003 0.000 1.216 253 P CA -0.090 63.034 63.100 0.040 0.000 0.776 253 P CB 0.612 32.314 31.700 0.003 0.000 0.881 254 V N 4.666 124.570 119.914 -0.017 0.000 2.304 254 V HA 0.109 4.230 4.120 0.001 0.000 0.262 254 V C 1.208 177.275 176.094 -0.046 0.000 1.061 254 V CA -0.105 62.141 62.300 -0.090 0.000 0.872 254 V CB 0.136 31.950 31.823 -0.015 0.000 1.077 254 V HN 0.531 nan 8.190 nan 0.000 0.480 255 N N 2.104 120.769 118.700 -0.059 0.000 2.250 255 N HA -0.030 4.711 4.740 0.001 0.000 0.181 255 N C 0.768 176.295 175.510 0.028 0.000 1.017 255 N CA 0.602 53.653 53.050 0.001 0.000 0.866 255 N CB 0.398 38.889 38.487 0.006 0.000 0.985 255 N HN 0.560 nan 8.380 nan 0.000 0.429 256 S N 0.068 115.774 115.700 0.011 0.000 2.619 256 S HA 0.618 5.089 4.470 0.001 0.000 0.280 256 S C -1.046 173.585 174.600 0.050 0.000 1.150 256 S CA -0.873 57.350 58.200 0.038 0.000 0.978 256 S CB 0.642 63.859 63.200 0.028 0.000 1.041 256 S HN 0.208 nan 8.310 nan 0.000 0.485 257 I N 1.323 121.928 120.570 0.057 0.000 2.689 257 I HA 0.917 5.088 4.170 0.001 0.000 0.299 257 I C -0.841 175.306 176.117 0.050 0.000 1.059 257 I CA -0.674 60.658 61.300 0.054 0.000 1.055 257 I CB 2.134 40.137 38.000 0.006 0.000 1.243 257 I HN 0.680 nan 8.210 nan 0.000 0.425 258 E N 3.455 123.681 120.200 0.043 0.000 2.388 258 E HA 0.504 4.854 4.350 0.001 0.000 0.280 258 E C -2.113 174.551 176.600 0.107 0.000 1.019 258 E CA -0.615 55.841 56.400 0.093 0.000 0.806 258 E CB 2.054 31.827 29.700 0.121 0.000 1.246 258 E HN 0.576 nan 8.360 nan 0.000 0.443 259 F N 1.759 121.879 119.950 0.283 0.000 2.421 259 F HA 0.347 4.875 4.527 0.001 0.000 0.337 259 F C 0.636 176.626 175.800 0.316 0.000 1.105 259 F CA -0.509 57.694 58.000 0.339 0.000 1.049 259 F CB 1.861 41.011 39.000 0.249 0.000 1.139 259 F HN 0.376 nan 8.300 nan 0.000 0.479 260 S N 2.601 118.662 115.700 0.602 0.000 2.565 260 S HA 0.260 4.731 4.470 0.001 0.000 0.276 260 S C -2.172 172.597 174.600 0.281 0.000 1.326 260 S CA -1.082 57.372 58.200 0.423 0.000 1.045 260 S CB 1.405 64.894 63.200 0.482 0.000 0.918 260 S HN 0.375 nan 8.310 nan 0.000 0.505 261 P HA -0.016 nan 4.420 nan 0.000 0.217 261 P C 1.406 178.755 177.300 0.082 0.000 1.151 261 P CA 0.928 64.106 63.100 0.129 0.000 0.828 261 P CB 0.181 31.949 31.700 0.113 0.000 0.788 262 R N -1.088 119.434 120.500 0.038 0.000 2.046 262 R HA 0.048 4.388 4.340 0.001 0.000 0.223 262 R C 2.172 178.516 176.300 0.073 0.000 1.179 262 R CA 1.079 57.194 56.100 0.026 0.000 0.952 262 R CB -1.043 29.226 30.300 -0.052 0.000 0.843 262 R HN 0.378 nan 8.270 nan 0.000 0.439 263 H N 1.669 120.604 119.070 -0.225 0.000 2.547 263 H HA 0.119 4.676 4.556 0.001 0.000 0.266 263 H C -0.147 174.854 175.328 -0.546 0.000 0.988 263 H CA -0.298 55.422 56.048 -0.547 0.000 1.147 263 H CB 0.219 29.355 29.762 -1.043 0.000 1.365 263 H HN 0.122 nan 8.280 nan 0.000 0.589 264 K N 0.332 120.730 120.400 -0.003 0.000 3.078 264 K HA -0.230 4.090 4.320 0.001 0.000 0.261 264 K C -0.715 176.139 176.600 0.424 0.000 0.947 264 K CA 0.622 57.028 56.287 0.199 0.000 0.702 264 K CB -2.288 30.277 32.500 0.108 0.000 1.318 264 K HN 0.364 nan 8.250 nan 0.000 0.473 265 F N -0.026 120.210 119.950 0.476 0.000 2.370 265 F HA 0.360 4.888 4.527 0.001 0.000 0.319 265 F C 0.982 176.983 175.800 0.335 0.000 1.129 265 F CA -1.619 56.585 58.000 0.339 0.000 1.109 265 F CB 0.677 39.741 39.000 0.106 0.000 1.262 265 F HN 0.002 nan 8.300 nan 0.000 0.534 266 L N 2.567 123.989 121.223 0.331 0.000 2.280 266 L HA 0.365 4.706 4.340 0.001 0.000 0.287 266 L C -1.499 175.440 176.870 0.114 0.000 1.023 266 L CA -0.420 54.402 54.840 -0.030 0.000 0.819 266 L CB 0.001 41.970 42.059 -0.151 0.000 1.212 266 L HN 0.286 nan 8.230 nan 0.000 0.420 267 Y N 2.784 123.207 120.300 0.205 0.000 2.326 267 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 267 Y C 0.698 176.750 175.900 0.253 0.000 1.023 267 Y CA -0.491 57.783 58.100 0.290 0.000 1.143 267 Y CB 1.525 40.126 38.460 0.236 0.000 1.183 267 Y HN 0.653 nan 8.280 nan 0.000 0.485 268 T N 0.103 114.960 114.554 0.504 0.000 2.829 268 T HA 0.889 5.240 4.350 0.001 0.000 0.280 268 T C -0.575 174.364 174.700 0.399 0.000 0.999 268 T CA -0.980 61.380 62.100 0.434 0.000 0.983 268 T CB 1.659 70.873 68.868 0.576 0.000 0.968 268 T HN 0.746 nan 8.240 nan 0.000 0.446 269 A N 2.052 124.944 122.820 0.120 0.000 2.318 269 A HA 0.892 5.213 4.320 0.001 0.000 0.317 269 A C 0.330 177.710 177.584 -0.340 0.000 1.159 269 A CA -0.612 51.410 52.037 -0.027 0.000 0.799 269 A CB 0.986 19.978 19.000 -0.012 0.000 1.194 269 A HN 1.319 nan 8.150 nan 0.000 0.479 270 G N -0.279 108.167 108.800 -0.591 0.000 2.644 270 G HA2 0.476 4.437 3.960 0.001 0.000 0.307 270 G HA3 0.476 4.437 3.960 0.001 0.000 0.307 270 G C 0.421 175.197 174.900 -0.206 0.000 1.250 270 G CA -0.223 44.520 45.100 -0.596 0.000 0.996 270 G HN 0.591 nan 8.290 nan 0.000 0.489 271 S N 0.002 115.646 115.700 -0.094 0.000 2.660 271 S HA -0.015 4.456 4.470 0.001 0.000 0.223 271 S C 1.334 175.788 174.600 -0.242 0.000 0.963 271 S CA 0.689 58.859 58.200 -0.049 0.000 0.932 271 S CB -0.045 63.205 63.200 0.083 0.000 0.775 271 S HN 0.735 nan 8.310 nan 0.000 0.531 272 D N 0.375 120.509 120.400 -0.443 0.000 2.328 272 D HA 0.146 4.786 4.640 0.001 0.000 0.221 272 D C 1.247 177.358 176.300 -0.315 0.000 1.072 272 D CA 0.570 54.052 54.000 -0.864 0.000 0.850 272 D CB -0.401 39.936 40.800 -0.771 0.000 0.922 272 D HN 0.323 nan 8.370 nan 0.000 0.516 273 G N 0.627 109.340 108.800 -0.145 0.000 2.162 273 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 273 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 273 G C 0.165 175.129 174.900 0.105 0.000 0.976 273 G CA 0.485 45.578 45.100 -0.012 0.000 0.655 273 G HN 0.468 nan 8.290 nan 0.000 0.533 274 I N 0.225 120.873 120.570 0.130 0.000 2.693 274 I HA 0.588 4.759 4.170 0.001 0.000 0.303 274 I C 0.283 176.628 176.117 0.380 0.000 1.025 274 I CA -1.273 60.159 61.300 0.221 0.000 1.086 274 I CB 1.974 40.061 38.000 0.144 0.000 1.268 274 I HN -0.088 nan 8.210 nan 0.000 0.440 275 I N 3.166 123.991 120.570 0.424 0.000 2.362 275 I HA 0.286 4.457 4.170 0.001 0.000 0.289 275 I C -0.296 176.097 176.117 0.460 0.000 0.994 275 I CA -0.066 61.522 61.300 0.480 0.000 1.158 275 I CB 1.759 40.028 38.000 0.448 0.000 1.315 275 I HN 0.520 nan 8.210 nan 0.000 0.451 276 S N 4.527 120.475 115.700 0.414 0.000 2.593 276 S HA 0.438 4.908 4.470 0.001 0.000 0.297 276 S C -0.893 173.671 174.600 -0.059 0.000 1.112 276 S CA -0.540 57.705 58.200 0.075 0.000 1.043 276 S CB 1.985 65.219 63.200 0.056 0.000 1.054 276 S HN 0.706 nan 8.310 nan 0.000 0.516 277 C N 3.406 122.357 119.300 -0.582 0.000 2.369 277 C HA 0.820 5.280 4.460 0.001 0.000 0.322 277 C C -1.796 172.632 174.990 -0.936 0.000 1.258 277 C CA -0.761 57.845 59.018 -0.686 0.000 1.487 277 C CB -0.961 26.428 27.740 -0.586 0.000 2.165 277 C HN 0.878 nan 8.230 nan 0.000 0.483 278 W N 4.302 125.406 121.300 -0.328 0.000 2.844 278 W HA 0.447 5.108 4.660 0.001 0.000 0.340 278 W C -0.085 176.336 176.519 -0.163 0.000 1.093 278 W CA -0.645 56.553 57.345 -0.244 0.000 1.212 278 W CB 0.770 30.156 29.460 -0.124 0.000 1.422 278 W HN 0.594 nan 8.180 nan 0.000 0.515 279 N N 2.923 121.666 118.700 0.072 0.000 2.546 279 N HA 0.215 4.956 4.740 0.001 0.000 0.238 279 N C 0.380 176.054 175.510 0.273 0.000 0.984 279 N CA -0.089 53.083 53.050 0.203 0.000 0.935 279 N CB 0.834 39.358 38.487 0.062 0.000 1.122 279 N HN 0.601 nan 8.380 nan 0.000 0.510 280 L N 2.319 123.790 121.223 0.414 0.000 2.141 280 L HA -0.155 4.186 4.340 0.001 0.000 0.209 280 L C 1.835 178.936 176.870 0.386 0.000 1.094 280 L CA 0.969 56.099 54.840 0.484 0.000 0.763 280 L CB -0.039 42.415 42.059 0.658 0.000 0.908 280 L HN 0.454 nan 8.230 nan 0.000 0.437 281 Q N -0.716 119.257 119.800 0.289 0.000 2.020 281 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 281 Q C 2.176 178.203 176.000 0.045 0.000 0.982 281 Q CA 2.038 57.916 55.803 0.124 0.000 0.838 281 Q CB -0.642 28.157 28.738 0.101 0.000 0.899 281 Q HN 0.171 nan 8.270 nan 0.000 0.423 282 T N -0.197 114.398 114.554 0.069 0.000 3.160 282 T HA 0.031 4.382 4.350 0.001 0.000 0.257 282 T C -0.286 174.401 174.700 -0.022 0.000 1.147 282 T CA -0.100 62.007 62.100 0.012 0.000 1.064 282 T CB -0.198 68.686 68.868 0.027 0.000 0.949 282 T HN 0.261 nan 8.240 nan 0.000 0.526 283 R N 1.116 121.615 120.500 -0.002 0.000 3.322 283 R HA -0.148 4.193 4.340 0.001 0.000 0.253 283 R C -0.684 175.586 176.300 -0.051 0.000 0.987 283 R CA 0.741 56.805 56.100 -0.061 0.000 0.666 283 R CB -1.494 28.666 30.300 -0.233 0.000 1.072 283 R HN 0.454 nan 8.270 nan 0.000 0.447 284 K N 0.542 120.932 120.400 -0.017 0.000 2.426 284 K HA 0.322 4.643 4.320 0.001 0.000 0.251 284 K C -0.486 176.074 176.600 -0.067 0.000 0.941 284 K CA -1.020 55.241 56.287 -0.043 0.000 0.808 284 K CB 2.326 34.781 32.500 -0.075 0.000 1.265 284 K HN -0.027 nan 8.250 nan 0.000 0.432 285 K N 2.714 123.028 120.400 -0.143 0.000 2.285 285 K HA 0.118 4.439 4.320 0.001 0.000 0.286 285 K C 0.328 176.632 176.600 -0.493 0.000 1.072 285 K CA -0.181 55.817 56.287 -0.481 0.000 0.913 285 K CB 0.498 32.581 32.500 -0.696 0.000 1.067 285 K HN 0.436 nan 8.250 nan 0.000 0.479 286 I N 4.222 124.431 120.570 -0.601 0.000 2.162 286 I HA -0.156 4.015 4.170 0.001 0.000 0.238 286 I C 0.602 176.434 176.117 -0.475 0.000 1.076 286 I CA 1.374 62.351 61.300 -0.538 0.000 1.353 286 I CB -0.274 37.286 38.000 -0.734 0.000 1.063 286 I HN 0.771 nan 8.210 nan 0.000 0.408 287 K N -1.295 118.774 120.400 -0.553 0.000 2.454 287 K HA 0.428 4.749 4.320 0.001 0.000 0.279 287 K C -1.206 175.106 176.600 -0.480 0.000 1.020 287 K CA -0.851 55.151 56.287 -0.475 0.000 0.850 287 K CB 1.300 33.520 32.500 -0.467 0.000 1.529 287 K HN -0.084 nan 8.250 nan 0.000 0.390 288 N N -0.098 118.358 118.700 -0.406 0.000 2.397 288 N HA 0.381 5.122 4.740 0.001 0.000 0.291 288 N C -1.675 173.666 175.510 -0.282 0.000 1.065 288 N CA -0.624 52.269 53.050 -0.263 0.000 0.884 288 N CB 1.334 39.703 38.487 -0.196 0.000 1.551 288 N HN 0.230 nan 8.380 nan 0.000 0.487 289 F N 1.623 121.531 119.950 -0.071 0.000 2.382 289 F HA 0.430 4.958 4.527 0.001 0.000 0.331 289 F C 1.249 176.868 175.800 -0.301 0.000 1.121 289 F CA -0.546 57.375 58.000 -0.132 0.000 1.183 289 F CB 0.726 39.710 39.000 -0.027 0.000 1.207 289 F HN 0.356 nan 8.300 nan 0.000 0.555 290 A N 2.800 125.495 122.820 -0.210 0.000 2.531 290 A HA 0.091 4.411 4.320 0.001 0.000 0.236 290 A C 0.360 177.603 177.584 -0.569 0.000 1.062 290 A CA -0.516 51.333 52.037 -0.312 0.000 0.760 290 A CB -0.096 18.754 19.000 -0.249 0.000 0.995 290 A HN 0.796 nan 8.150 nan 0.000 0.501 291 K N 1.688 121.885 120.400 -0.338 0.000 2.504 291 K HA 0.012 4.333 4.320 0.001 0.000 0.278 291 K C -0.137 176.242 176.600 -0.368 0.000 1.025 291 K CA 0.388 56.513 56.287 -0.271 0.000 1.093 291 K CB -0.087 32.339 32.500 -0.125 0.000 0.873 291 K HN 0.596 nan 8.250 nan 0.000 0.483 292 F N 2.958 122.825 119.950 -0.138 0.000 2.163 292 F HA -0.108 4.420 4.527 0.002 0.000 0.297 292 F C 0.979 176.721 175.800 -0.096 0.000 1.094 292 F CA 0.916 58.779 58.000 -0.230 0.000 1.290 292 F CB -0.156 38.545 39.000 -0.497 0.000 1.017 292 F HN 0.725 nan 8.300 nan 0.000 0.483 293 N N -2.881 115.892 118.700 0.122 0.000 3.496 293 N HA 0.081 4.822 4.740 0.001 0.000 0.331 293 N C -0.166 175.377 175.510 0.055 0.000 1.532 293 N CA -0.578 52.530 53.050 0.097 0.000 0.863 293 N CB 0.189 38.767 38.487 0.150 0.000 1.927 293 N HN -0.306 nan 8.380 nan 0.000 0.529 294 E N -0.263 119.966 120.200 0.048 0.000 2.502 294 E HA 0.138 4.488 4.350 0.001 0.000 0.194 294 E C -0.659 175.952 176.600 0.018 0.000 1.062 294 E CA 0.466 56.882 56.400 0.026 0.000 0.867 294 E CB -0.339 29.378 29.700 0.028 0.000 0.888 294 E HN 0.436 nan 8.360 nan 0.000 0.510 295 D N 0.036 120.452 120.400 0.026 0.000 2.384 295 D HA 0.228 4.869 4.640 0.001 0.000 0.250 295 D C -0.086 176.204 176.300 -0.016 0.000 1.029 295 D CA -0.452 53.551 54.000 0.006 0.000 0.990 295 D CB 1.321 42.127 40.800 0.011 0.000 1.175 295 D HN -0.260 nan 8.370 nan 0.000 0.532 296 S N -0.054 115.621 115.700 -0.042 0.000 2.580 296 S HA 0.203 4.673 4.470 0.001 0.000 0.274 296 S C 0.137 174.690 174.600 -0.078 0.000 1.329 296 S CA -0.721 57.441 58.200 -0.063 0.000 1.036 296 S CB 1.019 64.180 63.200 -0.065 0.000 0.919 296 S HN 0.163 nan 8.310 nan 0.000 0.515 297 V N 4.294 124.164 119.914 -0.074 0.000 2.372 297 V HA 0.099 4.219 4.120 0.001 0.000 0.261 297 V C 0.864 176.896 176.094 -0.104 0.000 1.055 297 V CA -0.064 62.175 62.300 -0.101 0.000 0.930 297 V CB 0.755 32.534 31.823 -0.074 0.000 1.031 297 V HN 0.823 nan 8.190 nan 0.000 0.479 298 V N 3.828 123.665 119.914 -0.129 0.000 3.354 298 V HA 0.240 4.361 4.120 0.001 0.000 0.258 298 V C 0.751 176.821 176.094 -0.040 0.000 1.159 298 V CA 1.047 63.288 62.300 -0.097 0.000 1.125 298 V CB -0.037 31.639 31.823 -0.245 0.000 0.774 298 V HN 0.702 nan 8.190 nan 0.000 0.464 299 K N 0.649 121.007 120.400 -0.069 0.000 2.542 299 K HA 0.560 4.880 4.320 0.001 0.000 0.259 299 K C -1.412 175.138 176.600 -0.084 0.000 0.932 299 K CA -0.406 55.858 56.287 -0.039 0.000 0.820 299 K CB 2.895 35.388 32.500 -0.011 0.000 1.345 299 K HN 0.250 nan 8.250 nan 0.000 0.432 300 I N -1.054 119.477 120.570 -0.065 0.000 2.802 300 I HA 0.870 5.040 4.170 0.001 0.000 0.298 300 I C -1.112 174.948 176.117 -0.094 0.000 1.176 300 I CA -1.021 60.208 61.300 -0.118 0.000 1.025 300 I CB 2.483 40.416 38.000 -0.112 0.000 1.243 300 I HN 0.511 nan 8.210 nan 0.000 0.424 301 A N 4.021 126.747 122.820 -0.156 0.000 2.422 301 A HA 0.801 5.121 4.320 0.001 0.000 0.302 301 A C -1.210 176.246 177.584 -0.213 0.000 1.041 301 A CA -0.484 51.483 52.037 -0.116 0.000 0.708 301 A CB 1.560 20.514 19.000 -0.076 0.000 1.257 301 A HN 0.854 nan 8.150 nan 0.000 0.414 302 C N 1.144 120.362 119.300 -0.137 0.000 2.417 302 C HA 0.886 5.347 4.460 0.001 0.000 0.324 302 C C 0.927 175.898 174.990 -0.031 0.000 1.240 302 C CA -0.292 58.618 59.018 -0.180 0.000 1.632 302 C CB 1.083 28.779 27.740 -0.073 0.000 2.241 302 C HN 1.002 nan 8.230 nan 0.000 0.499 303 S N 0.810 116.494 115.700 -0.026 0.000 2.806 303 S HA 0.353 4.823 4.470 0.001 0.000 0.315 303 S C 0.636 175.335 174.600 0.164 0.000 1.127 303 S CA -0.327 57.914 58.200 0.068 0.000 0.918 303 S CB 1.121 64.329 63.200 0.014 0.000 1.240 303 S HN 0.771 nan 8.310 nan 0.000 0.552 304 D N 0.468 120.949 120.400 0.135 0.000 2.183 304 D HA 0.003 4.643 4.640 0.001 0.000 0.203 304 D C 0.787 177.154 176.300 0.112 0.000 0.969 304 D CA 1.234 55.299 54.000 0.108 0.000 0.842 304 D CB -0.118 40.734 40.800 0.087 0.000 0.957 304 D HN 0.509 nan 8.370 nan 0.000 0.484 305 N N -0.331 118.457 118.700 0.146 0.000 2.332 305 N HA 0.162 4.903 4.740 0.001 0.000 0.190 305 N C 0.510 176.129 175.510 0.181 0.000 1.117 305 N CA 0.039 53.179 53.050 0.151 0.000 0.883 305 N CB 1.196 39.773 38.487 0.150 0.000 1.089 305 N HN 0.226 nan 8.380 nan 0.000 0.480 306 I N -2.422 118.155 120.570 0.013 0.000 3.002 306 I HA 0.551 4.721 4.170 0.001 0.000 0.310 306 I C -1.390 174.307 176.117 -0.701 0.000 1.087 306 I CA -1.240 59.860 61.300 -0.333 0.000 1.017 306 I CB 2.553 40.110 38.000 -0.738 0.000 1.226 306 I HN -0.220 nan 8.210 nan 0.000 0.443 307 L N 4.445 125.086 121.223 -0.970 0.000 2.372 307 L HA 0.553 4.893 4.340 0.001 0.000 0.274 307 L C -1.268 175.183 176.870 -0.700 0.000 0.988 307 L CA -0.364 53.833 54.840 -1.072 0.000 0.833 307 L CB 1.357 42.541 42.059 -1.459 0.000 1.236 307 L HN 0.949 nan 8.230 nan 0.000 0.410 308 C N 6.832 125.812 119.300 -0.533 0.000 2.319 308 C HA 0.766 5.227 4.460 0.001 0.000 0.335 308 C C -0.125 174.657 174.990 -0.346 0.000 1.274 308 C CA -0.687 58.078 59.018 -0.421 0.000 1.806 308 C CB 0.117 27.652 27.740 -0.342 0.000 2.329 308 C HN 0.791 nan 8.230 nan 0.000 0.524 309 L N 4.608 125.630 121.223 -0.336 0.000 2.350 309 L HA 1.070 5.410 4.340 0.001 0.000 0.260 309 L C -0.510 176.227 176.870 -0.221 0.000 1.015 309 L CA -0.516 54.138 54.840 -0.309 0.000 0.821 309 L CB 1.882 43.657 42.059 -0.474 0.000 1.370 309 L HN 0.714 nan 8.230 nan 0.000 0.416 310 A N 0.614 123.322 122.820 -0.187 0.000 2.414 310 A HA 0.839 5.160 4.320 0.001 0.000 0.306 310 A C -0.427 177.074 177.584 -0.139 0.000 1.054 310 A CA -0.131 51.826 52.037 -0.133 0.000 0.724 310 A CB 1.660 20.593 19.000 -0.112 0.000 1.267 310 A HN 0.903 nan 8.150 nan 0.000 0.418 311 T N -0.674 113.830 114.554 -0.085 0.000 2.829 311 T HA 0.814 5.164 4.350 0.001 0.000 0.280 311 T C -0.158 174.472 174.700 -0.117 0.000 0.999 311 T CA -0.498 61.552 62.100 -0.083 0.000 0.983 311 T CB 1.316 70.194 68.868 0.017 0.000 0.968 311 T HN 0.613 nan 8.240 nan 0.000 0.446 312 S N 1.044 116.633 115.700 -0.185 0.000 2.618 312 S HA 0.484 4.955 4.470 0.001 0.000 0.277 312 S C -1.434 173.103 174.600 -0.105 0.000 1.138 312 S CA -0.879 57.192 58.200 -0.216 0.000 0.844 312 S CB 1.831 64.670 63.200 -0.602 0.000 1.127 312 S HN 0.895 nan 8.310 nan 0.000 0.474 313 D N 2.029 122.437 120.400 0.013 0.000 2.339 313 D HA 0.236 4.876 4.640 0.001 0.000 0.241 313 D C -0.461 175.946 176.300 0.179 0.000 1.183 313 D CA -0.196 53.849 54.000 0.075 0.000 0.859 313 D CB 0.655 41.514 40.800 0.098 0.000 1.067 313 D HN 0.554 nan 8.370 nan 0.000 0.484 314 D N 1.135 121.550 120.400 0.025 0.000 2.593 314 D HA -0.057 4.584 4.640 0.001 0.000 0.241 314 D C 1.192 177.162 176.300 -0.551 0.000 1.257 314 D CA -0.185 53.660 54.000 -0.258 0.000 0.828 314 D CB -0.326 40.376 40.800 -0.162 0.000 1.049 314 D HN 0.299 nan 8.370 nan 0.000 0.490 315 T N -1.722 112.710 114.554 -0.204 0.000 3.025 315 T HA -0.161 4.189 4.350 0.001 0.000 0.270 315 T C 1.746 176.349 174.700 -0.161 0.000 1.126 315 T CA 0.590 62.602 62.100 -0.148 0.000 1.105 315 T CB -1.154 67.699 68.868 -0.024 0.000 0.884 315 T HN 0.322 nan 8.240 nan 0.000 0.522 316 F N 2.920 122.857 119.950 -0.022 0.000 2.333 316 F HA 0.078 4.606 4.527 0.001 0.000 0.300 316 F C 2.006 177.768 175.800 -0.064 0.000 1.083 316 F CA 0.596 58.564 58.000 -0.053 0.000 1.395 316 F CB -0.718 38.228 39.000 -0.090 0.000 1.056 316 F HN 0.218 nan 8.300 nan 0.000 0.529 317 K N -0.156 119.882 120.400 -0.603 0.000 2.515 317 K HA -0.034 4.286 4.320 0.001 0.000 0.196 317 K C 1.353 177.860 176.600 -0.155 0.000 1.038 317 K CA 1.450 57.533 56.287 -0.340 0.000 0.967 317 K CB -0.517 31.706 32.500 -0.461 0.000 0.780 317 K HN 0.276 nan 8.250 nan 0.000 0.483 318 T N 0.504 114.985 114.554 -0.122 0.000 3.014 318 T HA 0.090 4.441 4.350 0.001 0.000 0.250 318 T C -0.031 174.648 174.700 -0.036 0.000 1.060 318 T CA -0.403 61.651 62.100 -0.076 0.000 1.040 318 T CB -0.070 68.755 68.868 -0.072 0.000 0.971 318 T HN 0.250 nan 8.240 nan 0.000 0.497 319 N N 1.593 120.291 118.700 -0.004 0.000 2.283 319 N HA 0.076 4.816 4.740 0.001 0.000 0.236 319 N C 1.155 176.663 175.510 -0.004 0.000 1.252 319 N CA 0.512 53.569 53.050 0.012 0.000 0.856 319 N CB 0.475 38.988 38.487 0.044 0.000 1.099 319 N HN 0.250 nan 8.380 nan 0.000 0.444 320 A N 0.772 123.589 122.820 -0.006 0.000 1.897 320 A HA 0.312 4.633 4.320 0.001 0.000 0.215 320 A C 0.711 178.288 177.584 -0.012 0.000 1.181 320 A CA 1.599 53.629 52.037 -0.012 0.000 0.620 320 A CB -0.220 18.774 19.000 -0.011 0.000 0.821 320 A HN 0.743 nan 8.150 nan 0.000 0.443 321 A N -1.007 121.808 122.820 -0.008 0.000 2.435 321 A HA 0.605 4.926 4.320 0.001 0.000 0.304 321 A C 0.931 178.509 177.584 -0.010 0.000 1.064 321 A CA -0.213 51.818 52.037 -0.011 0.000 0.727 321 A CB 0.651 19.644 19.000 -0.012 0.000 1.284 321 A HN 0.525 nan 8.150 nan 0.000 0.415 322 I N 1.080 121.639 120.570 -0.018 0.000 2.194 322 I HA -0.185 3.986 4.170 0.001 0.000 0.246 322 I C 1.325 177.421 176.117 -0.035 0.000 1.093 322 I CA 2.782 64.064 61.300 -0.029 0.000 1.355 322 I CB -0.532 37.444 38.000 -0.041 0.000 1.046 322 I HN 0.826 nan 8.210 nan 0.000 0.413 323 D N 0.890 121.273 120.400 -0.028 0.000 2.371 323 D HA -0.168 4.472 4.640 0.001 0.000 0.234 323 D C 0.964 177.251 176.300 -0.021 0.000 1.049 323 D CA -0.142 53.842 54.000 -0.027 0.000 0.907 323 D CB -0.395 40.392 40.800 -0.021 0.000 0.891 323 D HN 0.558 nan 8.370 nan 0.000 0.531 324 Q N 0.961 120.751 119.800 -0.016 0.000 2.392 324 Q HA 0.055 4.396 4.340 0.001 0.000 0.262 324 Q C -0.049 175.945 176.000 -0.009 0.000 1.003 324 Q CA 0.013 55.812 55.803 -0.008 0.000 0.888 324 Q CB 0.842 29.581 28.738 0.002 0.000 1.260 324 Q HN 0.007 nan 8.270 nan 0.000 0.435 325 T N 2.628 117.180 114.554 -0.004 0.000 2.663 325 T HA 0.207 4.557 4.350 0.001 0.000 0.325 325 T C 0.083 174.784 174.700 0.002 0.000 1.059 325 T CA 0.239 62.337 62.100 -0.003 0.000 1.039 325 T CB 0.225 69.094 68.868 0.002 0.000 0.996 325 T HN 0.458 nan 8.240 nan 0.000 0.539 326 I N 1.301 121.872 120.570 0.002 0.000 2.571 326 I HA 0.247 4.418 4.170 0.001 0.000 0.286 326 I C -0.649 175.479 176.117 0.020 0.000 1.134 326 I CA -0.553 60.754 61.300 0.012 0.000 1.052 326 I CB 2.081 40.071 38.000 -0.017 0.000 1.237 326 I HN 0.512 nan 8.210 nan 0.000 0.435 327 E N 6.974 127.194 120.200 0.034 0.000 2.751 327 E HA 0.389 4.739 4.350 0.001 0.000 0.219 327 E C -1.616 175.012 176.600 0.048 0.000 1.060 327 E CA -0.451 55.970 56.400 0.034 0.000 0.893 327 E CB 0.406 30.123 29.700 0.028 0.000 1.300 327 E HN 0.307 nan 8.360 nan 0.000 0.433 328 L N 3.139 124.395 121.223 0.056 0.000 2.292 328 L HA 0.382 4.722 4.340 0.001 0.000 0.284 328 L C 0.420 177.327 176.870 0.062 0.000 1.065 328 L CA -0.345 54.540 54.840 0.076 0.000 0.806 328 L CB 0.786 42.906 42.059 0.102 0.000 1.175 328 L HN 0.397 nan 8.230 nan 0.000 0.431 329 N N 1.366 120.101 118.700 0.059 0.000 2.371 329 N HA 0.258 4.999 4.740 0.001 0.000 0.243 329 N C -0.071 175.467 175.510 0.047 0.000 1.287 329 N CA -0.188 52.890 53.050 0.047 0.000 0.911 329 N CB 0.580 39.092 38.487 0.042 0.000 1.142 329 N HN 0.704 nan 8.380 nan 0.000 0.451 330 A N 0.492 123.335 122.820 0.039 0.000 2.371 330 A HA 0.332 4.652 4.320 0.001 0.000 0.257 330 A C 0.511 178.109 177.584 0.023 0.000 1.089 330 A CA -0.288 51.770 52.037 0.035 0.000 0.794 330 A CB 0.160 19.177 19.000 0.029 0.000 1.029 330 A HN 0.569 nan 8.150 nan 0.000 0.488 331 S N 0.217 115.927 115.700 0.016 0.000 2.608 331 S HA 0.559 5.030 4.470 0.001 0.000 0.261 331 S C 0.315 174.897 174.600 -0.030 0.000 1.314 331 S CA -0.301 57.892 58.200 -0.013 0.000 0.992 331 S CB 0.691 63.881 63.200 -0.018 0.000 0.935 331 S HN 0.812 nan 8.310 nan 0.000 0.564 332 S N 0.320 115.988 115.700 -0.054 0.000 2.564 332 S HA 0.667 5.137 4.470 0.001 0.000 0.274 332 S C -1.037 173.438 174.600 -0.208 0.000 1.124 332 S CA -0.682 57.428 58.200 -0.151 0.000 0.869 332 S CB 1.086 64.242 63.200 -0.073 0.000 1.105 332 S HN 0.548 nan 8.310 nan 0.000 0.472 333 I N 1.889 122.197 120.570 -0.437 0.000 2.619 333 I HA 0.541 4.712 4.170 0.001 0.000 0.292 333 I C -1.717 174.067 176.117 -0.554 0.000 1.100 333 I CA -0.690 60.398 61.300 -0.353 0.000 1.043 333 I CB 1.862 39.675 38.000 -0.312 0.000 1.239 333 I HN 0.605 nan 8.210 nan 0.000 0.420 334 Y N 5.029 125.144 120.300 -0.308 0.000 2.581 334 Y HA 0.647 5.198 4.550 0.001 0.000 0.345 334 Y C -0.442 175.240 175.900 -0.363 0.000 1.036 334 Y CA -0.975 56.954 58.100 -0.286 0.000 1.042 334 Y CB 1.845 40.135 38.460 -0.284 0.000 1.289 334 Y HN 0.242 nan 8.280 nan 0.000 0.471 335 I N 3.715 124.179 120.570 -0.177 0.000 2.436 335 I HA 0.352 4.523 4.170 0.001 0.000 0.289 335 I C -1.004 174.864 176.117 -0.414 0.000 1.010 335 I CA -0.754 60.271 61.300 -0.458 0.000 1.098 335 I CB 1.562 39.123 38.000 -0.732 0.000 1.266 335 I HN 0.391 nan 8.210 nan 0.000 0.434 336 I N 6.373 126.663 120.570 -0.466 0.000 2.287 336 I HA 0.235 4.406 4.170 0.001 0.000 0.290 336 I C -0.339 175.625 176.117 -0.254 0.000 1.069 336 I CA -0.190 60.955 61.300 -0.258 0.000 1.237 336 I CB -0.027 37.793 38.000 -0.300 0.000 1.418 336 I HN 0.324 nan 8.210 nan 0.000 0.481 337 F N 4.898 124.846 119.950 -0.003 0.000 2.438 337 F HA 0.183 4.710 4.527 0.001 0.000 0.356 337 F C 0.850 176.711 175.800 0.102 0.000 1.099 337 F CA 0.166 58.179 58.000 0.022 0.000 1.185 337 F CB 0.264 39.274 39.000 0.018 0.000 1.115 337 F HN 0.492 nan 8.300 nan 0.000 0.526 338 D N 2.420 122.995 120.400 0.291 0.000 2.760 338 D HA -0.290 4.351 4.640 0.001 0.000 0.244 338 D C 0.504 176.941 176.300 0.229 0.000 1.123 338 D CA 0.794 54.918 54.000 0.207 0.000 0.719 338 D CB -1.570 39.335 40.800 0.174 0.000 1.045 338 D HN 0.796 nan 8.370 nan 0.000 0.426 339 Y N -0.145 120.196 120.300 0.069 0.000 2.571 339 Y HA 0.100 4.650 4.550 0.001 0.000 0.294 339 Y C 0.962 177.005 175.900 0.239 0.000 1.141 339 Y CA 0.626 58.827 58.100 0.169 0.000 1.308 339 Y CB 0.169 38.653 38.460 0.041 0.000 1.002 339 Y HN 0.297 nan 8.280 nan 0.000 0.551 340 E N 0.000 120.028 120.200 -0.286 0.000 2.725 340 E HA 0.000 4.351 4.350 0.001 0.000 0.291 340 E CA 0.000 56.241 56.400 -0.265 0.000 0.976 340 E CB 0.000 29.342 29.700 -0.597 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440