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 3et4_1_A DATA FIRST_RESID 11 DATA SEQUENCE QANMQLQQQA VLGLNWMQDS GEYKALAYQA YNAAKVAFDH AKVAKGKKKA DATA SEQUENCE VVADLDETML DNSPYAGWQV QNNKPFDGKD WTRWVDARQS RAVPGAVEFN DATA SEQUENCE NYVNSHKGKV FYVTNRKDSS EKAGTIDDMK RLGFNGVEES AFYLKKDKSA DATA SEQUENCE KAARFAEIEK QGYEIVLYVG DNLDDFGNTV YGKLNADRRA FVDQNQGKFG DATA SEQUENCE KTFIMLPNAN YGGWEGGLAE GYFKKDTQGQ IKARLDAVQA WDGK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 11 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 11 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 12 A N 3.700 126.507 122.820 -0.022 0.000 1.972 12 A HA -0.180 4.135 4.320 -0.009 0.000 0.219 12 A C 1.231 178.802 177.584 -0.021 0.000 1.169 12 A CA 1.944 53.968 52.037 -0.021 0.000 0.635 12 A CB -0.465 18.521 19.000 -0.024 0.000 0.810 12 A HN 0.894 nan 8.150 nan 0.000 0.446 13 N N -0.936 117.749 118.700 -0.025 0.000 2.166 13 N HA -0.154 4.580 4.740 -0.009 0.000 0.186 13 N C 1.831 177.320 175.510 -0.035 0.000 1.019 13 N CA 1.575 54.608 53.050 -0.028 0.000 0.856 13 N CB -0.250 38.215 38.487 -0.036 0.000 0.993 13 N HN 0.653 nan 8.380 nan 0.000 0.426 14 M N 0.765 120.341 119.600 -0.039 0.000 2.086 14 M HA -0.235 4.240 4.480 -0.009 0.000 0.261 14 M C 2.223 178.508 176.300 -0.025 0.000 1.067 14 M CA 1.577 56.853 55.300 -0.041 0.000 1.116 14 M CB -0.029 32.547 32.600 -0.040 0.000 1.348 14 M HN 0.144 nan 8.290 nan 0.000 0.407 15 Q N 0.098 119.888 119.800 -0.017 0.000 2.135 15 Q HA -0.225 4.110 4.340 -0.009 0.000 0.204 15 Q C 2.015 178.019 176.000 0.005 0.000 0.981 15 Q CA 1.695 57.495 55.803 -0.005 0.000 0.856 15 Q CB -0.184 28.551 28.738 -0.006 0.000 0.902 15 Q HN 0.607 nan 8.270 nan 0.000 0.425 16 L N 0.372 121.597 121.223 0.004 0.000 2.027 16 L HA -0.186 4.149 4.340 -0.009 0.000 0.206 16 L C 2.206 179.094 176.870 0.030 0.000 1.074 16 L CA 1.633 56.486 54.840 0.022 0.000 0.745 16 L CB -0.212 41.857 42.059 0.017 0.000 0.898 16 L HN 0.177 nan 8.230 nan 0.000 0.433 17 Q N -0.803 119.001 119.800 0.006 0.000 2.187 17 Q HA -0.103 4.232 4.340 -0.009 0.000 0.199 17 Q C 2.192 178.195 176.000 0.006 0.000 0.957 17 Q CA 0.843 56.647 55.803 0.001 0.000 0.857 17 Q CB -0.224 28.488 28.738 -0.043 0.000 0.929 17 Q HN 0.554 nan 8.270 nan 0.000 0.453 18 Q N 0.588 120.388 119.800 0.001 0.000 2.170 18 Q HA -0.120 4.215 4.340 -0.009 0.000 0.203 18 Q C 1.759 177.774 176.000 0.025 0.000 0.976 18 Q CA 1.020 56.827 55.803 0.006 0.000 0.858 18 Q CB -0.015 28.723 28.738 -0.001 0.000 0.907 18 Q HN 0.545 nan 8.270 nan 0.000 0.433 19 Q N -0.689 119.134 119.800 0.037 0.000 2.437 19 Q HA -0.006 4.329 4.340 -0.009 0.000 0.210 19 Q C 1.391 177.437 176.000 0.076 0.000 0.972 19 Q CA 0.934 56.769 55.803 0.054 0.000 0.903 19 Q CB 0.114 28.890 28.738 0.064 0.000 0.967 19 Q HN 0.284 nan 8.270 nan 0.000 0.486 20 A N -0.361 122.506 122.820 0.078 0.000 2.267 20 A HA 0.077 4.392 4.320 -0.009 0.000 0.213 20 A C 1.985 179.622 177.584 0.088 0.000 1.192 20 A CA -0.003 52.097 52.037 0.105 0.000 0.851 20 A CB 0.191 19.261 19.000 0.115 0.000 0.881 20 A HN 0.139 nan 8.150 nan 0.000 0.494 21 V N -0.222 119.728 119.914 0.060 0.000 2.261 21 V HA -0.239 3.876 4.120 -0.009 0.000 0.246 21 V C 2.437 178.572 176.094 0.068 0.000 1.047 21 V CA 2.068 64.399 62.300 0.051 0.000 1.015 21 V CB -0.635 31.207 31.823 0.031 0.000 0.642 21 V HN 0.572 nan 8.190 nan 0.000 0.446 22 L N 1.156 122.417 121.223 0.063 0.000 2.046 22 L HA -0.054 4.281 4.340 -0.009 0.000 0.208 22 L C 2.397 179.336 176.870 0.116 0.000 1.077 22 L CA 2.395 57.277 54.840 0.069 0.000 0.747 22 L CB -1.441 40.639 42.059 0.035 0.000 0.896 22 L HN 0.318 nan 8.230 nan 0.000 0.432 23 G N -0.962 107.908 108.800 0.117 0.000 2.422 23 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.218 23 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.218 23 G C 1.594 176.641 174.900 0.244 0.000 1.146 23 G CA 0.900 46.118 45.100 0.197 0.000 0.769 23 G HN 0.385 nan 8.290 nan 0.000 0.547 24 L N 1.081 122.398 121.223 0.156 0.000 2.027 24 L HA 0.031 4.366 4.340 -0.009 0.000 0.206 24 L C 2.356 179.274 176.870 0.080 0.000 1.074 24 L CA 1.988 56.891 54.840 0.105 0.000 0.745 24 L CB -0.952 41.153 42.059 0.077 0.000 0.898 24 L HN 0.296 nan 8.230 nan 0.000 0.433 25 N N -1.656 117.104 118.700 0.101 0.000 2.061 25 N HA -0.304 4.431 4.740 -0.009 0.000 0.193 25 N C 1.604 177.193 175.510 0.131 0.000 1.030 25 N CA 1.688 54.795 53.050 0.096 0.000 0.856 25 N CB -0.470 38.079 38.487 0.103 0.000 1.023 25 N HN 0.517 nan 8.380 nan 0.000 0.424 26 W N 1.822 123.119 121.300 -0.006 0.000 2.354 26 W HA -0.074 4.580 4.660 -0.009 0.000 0.315 26 W C 2.090 178.590 176.519 -0.033 0.000 1.206 26 W CA 1.315 58.664 57.345 0.007 0.000 1.290 26 W CB -0.269 29.204 29.460 0.021 0.000 1.152 26 W HN -0.007 nan 8.180 nan 0.000 0.489 27 M N -0.017 119.478 119.600 -0.175 0.000 2.117 27 M HA -0.248 4.227 4.480 -0.009 0.000 0.262 27 M C 2.169 178.097 176.300 -0.621 0.000 1.065 27 M CA 1.875 56.732 55.300 -0.739 0.000 1.114 27 M CB -0.758 31.512 32.600 -0.550 0.000 1.361 27 M HN 0.106 nan 8.290 nan 0.000 0.408 28 Q N -0.505 119.137 119.800 -0.263 0.000 2.137 28 Q HA -0.136 4.199 4.340 -0.009 0.000 0.198 28 Q C 1.078 177.023 176.000 -0.092 0.000 0.960 28 Q CA 1.135 56.846 55.803 -0.153 0.000 0.847 28 Q CB 0.099 28.803 28.738 -0.057 0.000 0.915 28 Q HN 0.430 nan 8.270 nan 0.000 0.448 29 D N -0.168 120.192 120.400 -0.067 0.000 2.455 29 D HA -0.006 4.629 4.640 -0.009 0.000 0.228 29 D C 0.071 176.364 176.300 -0.012 0.000 1.070 29 D CA 0.051 54.042 54.000 -0.015 0.000 0.881 29 D CB 0.536 41.348 40.800 0.020 0.000 1.087 29 D HN 0.079 nan 8.370 nan 0.000 0.498 30 S N -1.095 114.575 115.700 -0.050 0.000 2.584 30 S HA 0.437 4.902 4.470 -0.009 0.000 0.273 30 S C 1.514 176.096 174.600 -0.029 0.000 1.311 30 S CA -0.103 58.085 58.200 -0.020 0.000 1.034 30 S CB 1.639 64.826 63.200 -0.021 0.000 0.939 30 S HN 0.112 nan 8.310 nan 0.000 0.513 31 G N 1.566 110.375 108.800 0.014 0.000 2.443 31 G HA2 -0.087 3.868 3.960 -0.009 0.000 0.219 31 G HA3 -0.087 3.868 3.960 -0.009 0.000 0.219 31 G C 1.069 175.963 174.900 -0.010 0.000 1.131 31 G CA 0.483 45.589 45.100 0.010 0.000 0.775 31 G HN 0.760 nan 8.290 nan 0.000 0.547 32 E N -0.373 119.841 120.200 0.023 0.000 2.051 32 E HA -0.148 4.197 4.350 -0.009 0.000 0.192 32 E C 1.933 178.483 176.600 -0.082 0.000 0.991 32 E CA 1.012 57.452 56.400 0.067 0.000 0.799 32 E CB -0.442 29.434 29.700 0.294 0.000 0.748 32 E HN 0.575 nan 8.360 nan 0.000 0.449 33 Y N 1.557 121.571 120.300 -0.476 0.000 2.128 33 Y HA -0.270 4.276 4.550 -0.008 0.000 0.284 33 Y C 2.178 177.860 175.900 -0.363 0.000 1.154 33 Y CA 2.040 59.734 58.100 -0.677 0.000 1.149 33 Y CB -0.053 37.808 38.460 -1.000 0.000 0.976 33 Y HN -0.113 nan 8.280 nan 0.000 0.505 34 K N 0.120 120.334 120.400 -0.309 0.000 2.063 34 K HA -0.223 4.092 4.320 -0.009 0.000 0.208 34 K C 2.231 178.541 176.600 -0.483 0.000 1.048 34 K CA 1.343 57.373 56.287 -0.429 0.000 0.928 34 K CB -0.456 31.886 32.500 -0.263 0.000 0.713 34 K HN 0.447 nan 8.250 nan 0.000 0.442 35 A N 1.088 123.776 122.820 -0.220 0.000 1.933 35 A HA -0.117 4.198 4.320 -0.009 0.000 0.218 35 A C 2.092 179.626 177.584 -0.083 0.000 1.175 35 A CA 1.180 53.189 52.037 -0.047 0.000 0.628 35 A CB -0.515 18.500 19.000 0.024 0.000 0.814 35 A HN 0.309 nan 8.150 nan 0.000 0.444 36 L N -0.813 120.298 121.223 -0.187 0.000 2.083 36 L HA -0.199 4.136 4.340 -0.009 0.000 0.209 36 L C 3.086 179.812 176.870 -0.240 0.000 1.083 36 L CA 1.045 55.779 54.840 -0.176 0.000 0.752 36 L CB -0.469 41.486 42.059 -0.173 0.000 0.899 36 L HN 0.446 nan 8.230 nan 0.000 0.433 37 A N -0.760 121.807 122.820 -0.422 0.000 1.855 37 A HA -0.229 4.086 4.320 -0.009 0.000 0.215 37 A C 2.078 179.660 177.584 -0.003 0.000 1.191 37 A CA 1.392 53.251 52.037 -0.296 0.000 0.613 37 A CB -0.858 17.891 19.000 -0.418 0.000 0.829 37 A HN 0.316 nan 8.150 nan 0.000 0.442 38 Y N 0.117 120.402 120.300 -0.025 0.000 2.165 38 Y HA -0.271 4.274 4.550 -0.008 0.000 0.286 38 Y C 2.679 178.576 175.900 -0.005 0.000 1.155 38 Y CA 1.269 59.384 58.100 0.025 0.000 1.164 38 Y CB -1.125 37.335 38.460 -0.000 0.000 0.978 38 Y HN 0.600 nan 8.280 nan 0.000 0.513 39 Q N -0.040 119.832 119.800 0.118 0.000 2.061 39 Q HA -0.221 4.114 4.340 -0.009 0.000 0.204 39 Q C 2.392 178.378 176.000 -0.022 0.000 0.984 39 Q CA 2.017 57.843 55.803 0.037 0.000 0.846 39 Q CB -0.310 28.434 28.738 0.011 0.000 0.902 39 Q HN 0.412 nan 8.270 nan 0.000 0.421 40 A N -0.253 122.507 122.820 -0.100 0.000 1.883 40 A HA -0.195 4.120 4.320 -0.009 0.000 0.217 40 A C 1.748 179.136 177.584 -0.327 0.000 1.186 40 A CA 1.542 53.437 52.037 -0.237 0.000 0.624 40 A CB -1.002 17.775 19.000 -0.372 0.000 0.822 40 A HN 0.602 nan 8.150 nan 0.000 0.444 41 Y N 0.432 120.674 120.300 -0.096 0.000 2.395 41 Y HA -0.078 4.466 4.550 -0.009 0.000 0.293 41 Y C 2.377 178.195 175.900 -0.138 0.000 1.123 41 Y CA 1.089 59.066 58.100 -0.205 0.000 1.227 41 Y CB -0.301 38.123 38.460 -0.061 0.000 1.012 41 Y HN 0.315 nan 8.280 nan 0.000 0.552 42 N N 0.008 118.750 118.700 0.070 0.000 2.142 42 N HA -0.133 4.602 4.740 -0.009 0.000 0.186 42 N C 2.068 177.584 175.510 0.010 0.000 1.023 42 N CA 1.371 54.438 53.050 0.029 0.000 0.852 42 N CB -0.694 37.805 38.487 0.020 0.000 0.998 42 N HN 0.331 nan 8.380 nan 0.000 0.424 43 A N 0.971 123.782 122.820 -0.013 0.000 1.902 43 A HA 0.002 4.317 4.320 -0.009 0.000 0.217 43 A C 2.346 179.931 177.584 0.003 0.000 1.181 43 A CA 1.955 53.989 52.037 -0.005 0.000 0.623 43 A CB -0.874 18.114 19.000 -0.021 0.000 0.818 43 A HN 0.315 nan 8.150 nan 0.000 0.443 44 A N -0.068 122.697 122.820 -0.092 0.000 1.908 44 A HA -0.202 4.113 4.320 -0.009 0.000 0.218 44 A C 2.146 179.857 177.584 0.211 0.000 1.181 44 A CA 2.084 54.050 52.037 -0.119 0.000 0.627 44 A CB -0.484 18.081 19.000 -0.725 0.000 0.818 44 A HN 0.588 nan 8.150 nan 0.000 0.445 45 K N -0.257 120.276 120.400 0.223 0.000 2.057 45 K HA -0.102 4.213 4.320 -0.009 0.000 0.207 45 K C 1.828 178.594 176.600 0.277 0.000 1.049 45 K CA 1.671 58.148 56.287 0.316 0.000 0.931 45 K CB -0.305 32.196 32.500 0.002 0.000 0.714 45 K HN 0.222 nan 8.250 nan 0.000 0.440 46 V N 1.515 121.534 119.914 0.174 0.000 2.261 46 V HA -0.271 3.844 4.120 -0.009 0.000 0.246 46 V C 2.527 178.788 176.094 0.279 0.000 1.047 46 V CA 2.032 64.449 62.300 0.196 0.000 1.015 46 V CB -0.828 31.088 31.823 0.154 0.000 0.642 46 V HN 0.538 nan 8.190 nan 0.000 0.446 47 A N -0.405 122.554 122.820 0.232 0.000 1.892 47 A HA -0.296 4.019 4.320 -0.009 0.000 0.218 47 A C 2.141 179.882 177.584 0.261 0.000 1.188 47 A CA 2.354 54.518 52.037 0.211 0.000 0.631 47 A CB -0.838 18.254 19.000 0.153 0.000 0.822 47 A HN 0.546 nan 8.150 nan 0.000 0.447 48 F N 1.122 121.199 119.950 0.212 0.000 2.102 48 F HA -0.198 4.324 4.527 -0.008 0.000 0.298 48 F C 1.804 177.697 175.800 0.155 0.000 1.105 48 F CA 2.168 60.299 58.000 0.219 0.000 1.239 48 F CB -0.235 38.969 39.000 0.340 0.000 0.991 48 F HN 0.237 nan 8.300 nan 0.000 0.474 49 D N -0.911 119.625 120.400 0.227 0.000 2.149 49 D HA -0.194 4.441 4.640 -0.009 0.000 0.198 49 D C 2.084 178.272 176.300 -0.188 0.000 0.990 49 D CA 1.463 55.465 54.000 0.003 0.000 0.839 49 D CB -0.481 40.314 40.800 -0.007 0.000 0.948 49 D HN 0.454 nan 8.370 nan 0.000 0.460 50 H N -0.258 118.805 119.070 -0.011 0.000 2.551 50 H HA 0.327 4.878 4.556 -0.009 0.000 0.266 50 H C 0.479 175.765 175.328 -0.070 0.000 0.964 50 H CA 0.238 56.266 56.048 -0.034 0.000 1.180 50 H CB 0.103 29.858 29.762 -0.012 0.000 1.408 50 H HN -0.020 nan 8.280 nan 0.000 0.563 51 A N 1.842 124.654 122.820 -0.014 0.000 2.548 51 A HA 0.142 4.457 4.320 -0.009 0.000 0.247 51 A C 0.318 177.849 177.584 -0.088 0.000 1.067 51 A CA 0.035 52.036 52.037 -0.061 0.000 0.757 51 A CB 0.016 18.946 19.000 -0.117 0.000 0.996 51 A HN 0.112 nan 8.150 nan 0.000 0.504 52 K N 1.899 122.271 120.400 -0.048 0.000 2.274 52 K HA 0.580 4.894 4.320 -0.009 0.000 0.262 52 K C -0.735 175.843 176.600 -0.038 0.000 0.961 52 K CA -0.579 55.681 56.287 -0.044 0.000 0.833 52 K CB 1.795 34.280 32.500 -0.025 0.000 1.102 52 K HN 0.589 nan 8.250 nan 0.000 0.436 53 V N 1.657 121.547 119.914 -0.040 0.000 2.628 53 V HA 0.645 4.760 4.120 -0.009 0.000 0.306 53 V C 0.315 176.397 176.094 -0.020 0.000 1.045 53 V CA -1.142 61.143 62.300 -0.024 0.000 0.905 53 V CB 1.787 33.597 31.823 -0.023 0.000 0.997 53 V HN 1.066 nan 8.190 nan 0.000 0.436 54 A N 5.117 127.930 122.820 -0.012 0.000 2.520 54 A HA 0.287 4.602 4.320 -0.009 0.000 0.235 54 A C 0.425 177.999 177.584 -0.017 0.000 1.065 54 A CA -0.125 51.905 52.037 -0.012 0.000 0.764 54 A CB 0.011 19.008 19.000 -0.006 0.000 1.002 54 A HN 0.698 nan 8.150 nan 0.000 0.502 55 K N 0.739 121.129 120.400 -0.017 0.000 2.489 55 K HA 0.265 4.580 4.320 -0.009 0.000 0.278 55 K C 1.308 177.894 176.600 -0.023 0.000 1.000 55 K CA 1.186 57.461 56.287 -0.020 0.000 1.012 55 K CB 0.072 32.562 32.500 -0.017 0.000 0.903 55 K HN 1.669 nan 8.250 nan 0.000 0.485 56 G N 1.980 110.762 108.800 -0.030 0.000 2.225 56 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.254 56 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.254 56 G C -0.001 174.865 174.900 -0.055 0.000 0.988 56 G CA 0.091 45.168 45.100 -0.038 0.000 0.625 56 G HN 0.473 nan 8.290 nan 0.000 0.527 57 K N 0.496 120.867 120.400 -0.049 0.000 2.098 57 K HA 0.562 4.877 4.320 -0.009 0.000 0.258 57 K C -0.019 176.541 176.600 -0.067 0.000 0.973 57 K CA -0.661 55.590 56.287 -0.061 0.000 0.898 57 K CB 2.133 34.620 32.500 -0.021 0.000 1.057 57 K HN 0.283 nan 8.250 nan 0.000 0.447 58 K N 1.517 121.851 120.400 -0.110 0.000 2.156 58 K HA 0.185 4.499 4.320 -0.009 0.000 0.250 58 K C -0.512 176.182 176.600 0.157 0.000 0.955 58 K CA -0.586 55.681 56.287 -0.033 0.000 0.855 58 K CB 1.034 33.441 32.500 -0.156 0.000 1.101 58 K HN 0.286 nan 8.250 nan 0.000 0.434 59 K N 1.886 122.388 120.400 0.170 0.000 2.402 59 K HA 0.120 4.435 4.320 -0.009 0.000 0.285 59 K C -0.669 176.140 176.600 0.349 0.000 1.054 59 K CA -0.128 56.282 56.287 0.204 0.000 1.001 59 K CB 0.955 33.517 32.500 0.104 0.000 0.946 59 K HN 0.571 nan 8.250 nan 0.000 0.473 60 A N 3.131 126.129 122.820 0.297 0.000 2.324 60 A HA 0.544 4.859 4.320 -0.009 0.000 0.330 60 A C -0.654 176.997 177.584 0.112 0.000 1.165 60 A CA -0.713 51.442 52.037 0.197 0.000 0.813 60 A CB 1.264 20.351 19.000 0.144 0.000 1.197 60 A HN 0.438 nan 8.150 nan 0.000 0.484 61 V N 2.514 122.462 119.914 0.057 0.000 2.448 61 V HA 0.393 4.508 4.120 -0.009 0.000 0.295 61 V C -0.378 175.700 176.094 -0.026 0.000 1.025 61 V CA -0.506 61.819 62.300 0.042 0.000 0.859 61 V CB 1.662 33.549 31.823 0.107 0.000 0.988 61 V HN 0.665 nan 8.190 nan 0.000 0.431 62 V N 4.270 124.112 119.914 -0.120 0.000 2.427 62 V HA 0.818 4.933 4.120 -0.009 0.000 0.286 62 V C 0.343 176.491 176.094 0.089 0.000 1.034 62 V CA -0.232 62.009 62.300 -0.098 0.000 0.893 62 V CB 1.583 33.160 31.823 -0.409 0.000 0.982 62 V HN 1.004 nan 8.190 nan 0.000 0.452 63 A N 3.510 126.429 122.820 0.164 0.000 2.356 63 A HA 0.662 4.976 4.320 -0.009 0.000 0.310 63 A C -0.628 177.146 177.584 0.316 0.000 1.075 63 A CA -0.652 51.557 52.037 0.287 0.000 0.746 63 A CB 1.358 20.571 19.000 0.356 0.000 1.221 63 A HN 0.831 nan 8.150 nan 0.000 0.443 64 D N 1.256 121.840 120.400 0.307 0.000 2.360 64 D HA 0.347 4.982 4.640 -0.009 0.000 0.242 64 D C 0.820 177.291 176.300 0.284 0.000 1.184 64 D CA -0.059 54.107 54.000 0.277 0.000 0.930 64 D CB 0.528 41.456 40.800 0.213 0.000 1.161 64 D HN 0.336 nan 8.370 nan 0.000 0.447 65 L N 0.268 121.646 121.223 0.259 0.000 2.416 65 L HA 0.166 4.501 4.340 -0.009 0.000 0.188 65 L C 0.371 177.397 176.870 0.259 0.000 1.145 65 L CA -0.071 54.905 54.840 0.226 0.000 0.826 65 L CB -0.190 41.983 42.059 0.191 0.000 1.064 65 L HN 0.386 nan 8.230 nan 0.000 0.490 66 D N 1.849 122.424 120.400 0.291 0.000 2.412 66 D HA 0.055 4.689 4.640 -0.009 0.000 0.257 66 D C 0.161 176.669 176.300 0.346 0.000 1.217 66 D CA 0.600 54.819 54.000 0.366 0.000 0.897 66 D CB 1.274 42.322 40.800 0.412 0.000 1.132 66 D HN 0.154 nan 8.370 nan 0.000 0.493 67 E N 0.349 120.761 120.200 0.354 0.000 3.496 67 E HA -0.185 4.160 4.350 -0.009 0.000 0.300 67 E C 0.637 177.399 176.600 0.270 0.000 0.877 67 E CA 1.337 57.918 56.400 0.302 0.000 1.050 67 E CB -1.453 28.388 29.700 0.236 0.000 1.532 67 E HN 0.496 nan 8.360 nan 0.000 0.447 68 T N -2.167 112.561 114.554 0.290 0.000 3.174 68 T HA 0.296 4.641 4.350 -0.009 0.000 0.252 68 T C 1.531 176.485 174.700 0.422 0.000 0.984 68 T CA 0.738 63.025 62.100 0.312 0.000 1.113 68 T CB 0.118 69.154 68.868 0.281 0.000 1.088 68 T HN 0.065 nan 8.240 nan 0.000 0.442 69 M N 0.199 120.023 119.600 0.372 0.000 2.638 69 M HA 0.397 4.872 4.480 -0.009 0.000 0.256 69 M C -0.271 176.238 176.300 0.349 0.000 1.282 69 M CA 0.481 56.015 55.300 0.389 0.000 1.155 69 M CB 0.707 33.465 32.600 0.265 0.000 1.345 69 M HN 0.036 nan 8.290 nan 0.000 0.523 70 L N 1.211 122.595 121.223 0.269 0.000 2.317 70 L HA 0.332 4.667 4.340 -0.009 0.000 0.281 70 L C -0.702 176.359 176.870 0.320 0.000 1.024 70 L CA -0.740 54.258 54.840 0.265 0.000 0.810 70 L CB 1.328 43.504 42.059 0.195 0.000 1.240 70 L HN -0.032 nan 8.230 nan 0.000 0.427 71 D N 2.364 122.954 120.400 0.315 0.000 2.412 71 D HA 0.131 4.766 4.640 -0.009 0.000 0.224 71 D C 0.082 176.620 176.300 0.397 0.000 1.093 71 D CA -0.252 53.936 54.000 0.314 0.000 0.850 71 D CB 0.730 41.678 40.800 0.247 0.000 1.046 71 D HN 0.337 nan 8.370 nan 0.000 0.507 72 N N 2.143 121.106 118.700 0.438 0.000 2.268 72 N HA -0.070 4.665 4.740 -0.009 0.000 0.204 72 N C 1.474 177.088 175.510 0.173 0.000 1.124 72 N CA 0.101 53.443 53.050 0.485 0.000 0.838 72 N CB 0.524 39.409 38.487 0.664 0.000 0.994 72 N HN 0.500 nan 8.380 nan 0.000 0.489 73 S N 1.732 117.532 115.700 0.166 0.000 2.387 73 S HA -0.068 4.397 4.470 -0.009 0.000 0.230 73 S C -0.798 173.786 174.600 -0.026 0.000 1.035 73 S CA 0.856 59.100 58.200 0.073 0.000 1.014 73 S CB -1.182 62.041 63.200 0.037 0.000 0.836 73 S HN 0.119 nan 8.310 nan 0.000 0.466 74 P HA -0.081 nan 4.420 nan 0.000 0.220 74 P C 1.266 178.379 177.300 -0.312 0.000 1.148 74 P CA 0.986 64.002 63.100 -0.141 0.000 0.803 74 P CB -0.235 31.452 31.700 -0.023 0.000 0.782 75 Y N 1.028 120.828 120.300 -0.832 0.000 2.163 75 Y HA -0.139 4.403 4.550 -0.013 0.000 0.288 75 Y C 2.367 178.214 175.900 -0.088 0.000 1.136 75 Y CA 1.612 59.314 58.100 -0.662 0.000 1.147 75 Y CB -1.052 36.788 38.460 -1.034 0.000 0.987 75 Y HN -0.106 nan 8.280 nan 0.000 0.509 76 A N 0.304 123.047 122.820 -0.128 0.000 1.940 76 A HA -0.137 4.178 4.320 -0.009 0.000 0.219 76 A C 2.469 180.003 177.584 -0.084 0.000 1.176 76 A CA 1.828 53.812 52.037 -0.088 0.000 0.631 76 A CB -1.731 17.308 19.000 0.065 0.000 0.814 76 A HN 0.619 nan 8.150 nan 0.000 0.446 77 G N -1.885 106.887 108.800 -0.046 0.000 2.408 77 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.217 77 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.217 77 G C 1.382 176.279 174.900 -0.005 0.000 1.150 77 G CA 1.003 46.093 45.100 -0.016 0.000 0.776 77 G HN 0.728 nan 8.290 nan 0.000 0.542 78 W N 1.374 122.552 121.300 -0.205 0.000 2.363 78 W HA -0.066 4.588 4.660 -0.009 0.000 0.296 78 W C 2.727 179.116 176.519 -0.216 0.000 1.212 78 W CA 1.605 58.837 57.345 -0.188 0.000 1.260 78 W CB -0.000 29.345 29.460 -0.191 0.000 1.131 78 W HN 0.285 nan 8.180 nan 0.000 0.530 79 Q N -0.263 119.373 119.800 -0.273 0.000 2.084 79 Q HA -0.206 4.128 4.340 -0.009 0.000 0.202 79 Q C 2.148 177.956 176.000 -0.322 0.000 0.978 79 Q CA 2.061 57.614 55.803 -0.417 0.000 0.844 79 Q CB -0.707 27.863 28.738 -0.281 0.000 0.898 79 Q HN 0.231 nan 8.270 nan 0.000 0.426 80 V N 1.240 121.034 119.914 -0.200 0.000 2.295 80 V HA -0.273 3.841 4.120 -0.009 0.000 0.246 80 V C 2.079 178.073 176.094 -0.168 0.000 1.049 80 V CA 1.876 64.094 62.300 -0.137 0.000 1.024 80 V CB -0.504 31.277 31.823 -0.070 0.000 0.648 80 V HN 0.385 nan 8.190 nan 0.000 0.447 81 Q N -0.213 119.469 119.800 -0.196 0.000 2.364 81 Q HA -0.065 4.270 4.340 -0.009 0.000 0.207 81 Q C 1.138 176.979 176.000 -0.265 0.000 0.970 81 Q CA 0.882 56.574 55.803 -0.186 0.000 0.888 81 Q CB -0.029 28.627 28.738 -0.137 0.000 0.951 81 Q HN 0.646 nan 8.270 nan 0.000 0.469 82 N N 0.244 118.692 118.700 -0.421 0.000 2.197 82 N HA 0.049 4.784 4.740 -0.009 0.000 0.228 82 N C -0.748 174.545 175.510 -0.362 0.000 1.212 82 N CA 0.000 52.773 53.050 -0.462 0.000 0.883 82 N CB 0.795 38.797 38.487 -0.809 0.000 1.107 82 N HN 0.097 nan 8.380 nan 0.000 0.519 83 N N 1.585 120.120 118.700 -0.275 0.000 2.714 83 N HA -0.161 4.574 4.740 -0.009 0.000 0.252 83 N C -0.800 174.594 175.510 -0.192 0.000 1.014 83 N CA 1.069 54.006 53.050 -0.188 0.000 0.735 83 N CB -0.704 37.706 38.487 -0.129 0.000 0.924 83 N HN 0.293 nan 8.380 nan 0.000 0.540 84 K N 0.261 120.504 120.400 -0.262 0.000 2.182 84 K HA 0.488 4.803 4.320 -0.009 0.000 0.262 84 K C -2.136 174.415 176.600 -0.082 0.000 0.957 84 K CA -1.577 54.584 56.287 -0.209 0.000 0.842 84 K CB 1.612 33.885 32.500 -0.379 0.000 1.099 84 K HN -0.019 nan 8.250 nan 0.000 0.438 85 P HA 0.128 nan 4.420 nan 0.000 0.274 85 P C -0.314 177.077 177.300 0.151 0.000 1.256 85 P CA -0.570 62.574 63.100 0.073 0.000 0.795 85 P CB 0.330 32.073 31.700 0.072 0.000 1.038 86 F N 1.195 121.196 119.950 0.085 0.000 2.578 86 F HA 0.168 4.695 4.527 0.001 0.000 0.376 86 F C 0.160 176.039 175.800 0.132 0.000 1.085 86 F CA 0.586 58.673 58.000 0.145 0.000 1.260 86 F CB -0.034 38.984 39.000 0.032 0.000 1.095 86 F HN 0.218 nan 8.300 nan 0.000 0.573 87 D N 3.878 123.927 120.400 -0.586 0.000 2.788 87 D HA 0.342 4.977 4.640 -0.009 0.000 0.247 87 D C 0.862 176.807 176.300 -0.590 0.000 1.236 87 D CA -0.093 53.658 54.000 -0.415 0.000 0.898 87 D CB 1.622 42.375 40.800 -0.077 0.000 1.401 87 D HN 0.637 nan 8.370 nan 0.000 0.549 88 G N 2.654 111.233 108.800 -0.367 0.000 2.469 88 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.219 88 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.219 88 G C 1.560 176.436 174.900 -0.040 0.000 1.150 88 G CA 1.555 46.563 45.100 -0.154 0.000 0.763 88 G HN 0.601 nan 8.290 nan 0.000 0.561 89 K N 0.641 121.017 120.400 -0.040 0.000 2.103 89 K HA -0.018 4.297 4.320 -0.009 0.000 0.204 89 K C 2.104 178.684 176.600 -0.033 0.000 1.052 89 K CA 1.809 58.084 56.287 -0.020 0.000 0.945 89 K CB -0.808 31.687 32.500 -0.008 0.000 0.722 89 K HN 0.295 nan 8.250 nan 0.000 0.443 90 D N -0.608 119.779 120.400 -0.022 0.000 2.104 90 D HA -0.174 4.461 4.640 -0.009 0.000 0.194 90 D C 1.707 177.977 176.300 -0.051 0.000 0.994 90 D CA 1.008 55.005 54.000 -0.005 0.000 0.830 90 D CB -0.393 40.515 40.800 0.181 0.000 0.959 90 D HN 0.683 nan 8.370 nan 0.000 0.452 91 W N 1.709 122.808 121.300 -0.335 0.000 2.355 91 W HA -0.222 4.433 4.660 -0.009 0.000 0.309 91 W C 1.762 178.186 176.519 -0.159 0.000 1.206 91 W CA 1.792 58.896 57.345 -0.402 0.000 1.284 91 W CB -0.339 28.898 29.460 -0.371 0.000 1.145 91 W HN -0.036 nan 8.180 nan 0.000 0.502 92 T N 0.757 115.235 114.554 -0.126 0.000 2.720 92 T HA -0.289 4.056 4.350 -0.009 0.000 0.268 92 T C 1.846 176.391 174.700 -0.258 0.000 1.037 92 T CA 2.120 64.102 62.100 -0.197 0.000 1.144 92 T CB -0.517 68.310 68.868 -0.068 0.000 0.864 92 T HN 0.214 nan 8.240 nan 0.000 0.444 93 R N -0.096 120.290 120.500 -0.191 0.000 2.081 93 R HA -0.106 4.229 4.340 -0.009 0.000 0.235 93 R C 2.453 178.622 176.300 -0.218 0.000 1.131 93 R CA 1.551 57.541 56.100 -0.183 0.000 0.960 93 R CB -0.394 29.819 30.300 -0.145 0.000 0.856 93 R HN 0.662 nan 8.270 nan 0.000 0.436 94 W N 0.722 121.752 121.300 -0.450 0.000 2.333 94 W HA -0.216 4.434 4.660 -0.016 0.000 0.316 94 W C 1.456 177.658 176.519 -0.528 0.000 1.215 94 W CA 1.512 58.561 57.345 -0.495 0.000 1.278 94 W CB -0.414 28.675 29.460 -0.620 0.000 1.154 94 W HN -0.001 nan 8.180 nan 0.000 0.486 95 V N 1.684 121.058 119.914 -0.901 0.000 2.332 95 V HA -0.327 3.788 4.120 -0.009 0.000 0.248 95 V C 1.998 177.724 176.094 -0.613 0.000 1.055 95 V CA 2.517 64.288 62.300 -0.881 0.000 1.038 95 V CB -1.052 30.359 31.823 -0.687 0.000 0.651 95 V HN 0.045 nan 8.190 nan 0.000 0.450 96 D N -0.083 120.051 120.400 -0.444 0.000 2.269 96 D HA -0.013 4.622 4.640 -0.009 0.000 0.208 96 D C 2.124 178.235 176.300 -0.316 0.000 0.963 96 D CA 1.208 55.016 54.000 -0.319 0.000 0.864 96 D CB -0.145 40.519 40.800 -0.227 0.000 0.936 96 D HN 0.440 nan 8.370 nan 0.000 0.505 97 A N 0.543 123.133 122.820 -0.383 0.000 2.070 97 A HA -0.123 4.192 4.320 -0.009 0.000 0.220 97 A C 0.908 178.272 177.584 -0.367 0.000 1.159 97 A CA 0.536 52.376 52.037 -0.329 0.000 0.656 97 A CB -0.364 18.461 19.000 -0.292 0.000 0.800 97 A HN 0.237 nan 8.150 nan 0.000 0.453 98 R N -1.659 118.547 120.500 -0.489 0.000 3.205 98 R HA -0.197 4.137 4.340 -0.009 0.000 0.249 98 R C -0.130 175.962 176.300 -0.348 0.000 0.937 98 R CA 1.026 56.889 56.100 -0.396 0.000 0.641 98 R CB -2.017 28.131 30.300 -0.254 0.000 1.114 98 R HN 0.772 nan 8.270 nan 0.000 0.451 99 Q N -1.016 118.472 119.800 -0.520 0.000 2.118 99 Q HA 0.179 4.513 4.340 -0.009 0.000 0.219 99 Q C -0.415 175.453 176.000 -0.219 0.000 0.794 99 Q CA -0.220 55.398 55.803 -0.308 0.000 1.035 99 Q CB 1.270 29.901 28.738 -0.180 0.000 1.177 99 Q HN 0.272 nan 8.270 nan 0.000 0.478 100 S N 1.579 117.067 115.700 -0.354 0.000 2.558 100 S HA 0.084 4.548 4.470 -0.009 0.000 0.291 100 S C 0.269 174.930 174.600 0.103 0.000 1.306 100 S CA 0.394 58.581 58.200 -0.021 0.000 1.056 100 S CB 0.524 63.685 63.200 -0.064 0.000 0.836 100 S HN 0.237 nan 8.310 nan 0.000 0.504 101 R N 0.730 121.355 120.500 0.209 0.000 2.782 101 R HA 0.702 5.037 4.340 -0.009 0.000 0.258 101 R C -0.290 176.140 176.300 0.217 0.000 1.055 101 R CA -0.869 55.341 56.100 0.182 0.000 1.065 101 R CB 0.914 31.322 30.300 0.179 0.000 1.172 101 R HN 0.639 nan 8.270 nan 0.000 0.510 102 A N 1.070 124.011 122.820 0.202 0.000 2.301 102 A HA 0.372 4.687 4.320 -0.009 0.000 0.312 102 A C -0.055 177.662 177.584 0.221 0.000 1.182 102 A CA -0.623 51.564 52.037 0.250 0.000 0.826 102 A CB 0.866 19.965 19.000 0.165 0.000 1.134 102 A HN 0.409 nan 8.150 nan 0.000 0.501 103 V N 4.353 124.434 119.914 0.279 0.000 2.585 103 V HA 0.098 4.213 4.120 -0.009 0.000 0.296 103 V C -1.937 174.263 176.094 0.176 0.000 1.035 103 V CA -0.673 61.791 62.300 0.273 0.000 1.084 103 V CB 0.559 32.601 31.823 0.365 0.000 0.953 103 V HN 0.767 nan 8.190 nan 0.000 0.483 104 P HA 0.144 nan 4.420 nan 0.000 0.262 104 P C 0.971 178.339 177.300 0.114 0.000 1.182 104 P CA 1.594 64.673 63.100 -0.034 0.000 0.761 104 P CB 0.390 31.824 31.700 -0.444 0.000 0.795 105 G N 2.857 111.785 108.800 0.213 0.000 2.253 105 G HA2 -0.358 3.597 3.960 -0.009 0.000 0.251 105 G HA3 -0.358 3.597 3.960 -0.009 0.000 0.251 105 G C 1.212 175.905 174.900 -0.345 0.000 0.998 105 G CA 0.488 45.693 45.100 0.175 0.000 0.621 105 G HN 0.661 nan 8.290 nan 0.000 0.524 106 A N 0.049 122.568 122.820 -0.501 0.000 1.898 106 A HA 0.318 4.632 4.320 -0.009 0.000 0.216 106 A C 2.598 180.009 177.584 -0.289 0.000 1.181 106 A CA 2.684 54.292 52.037 -0.715 0.000 0.620 106 A CB -0.544 18.422 19.000 -0.058 0.000 0.819 106 A HN 1.091 nan 8.150 nan 0.000 0.442 107 V N -0.169 119.488 119.914 -0.429 0.000 2.295 107 V HA -0.229 3.886 4.120 -0.009 0.000 0.246 107 V C 2.703 178.623 176.094 -0.292 0.000 1.049 107 V CA 2.277 64.163 62.300 -0.690 0.000 1.024 107 V CB -1.020 30.350 31.823 -0.756 0.000 0.648 107 V HN 0.641 nan 8.190 nan 0.000 0.447 108 E N -0.612 119.486 120.200 -0.170 0.000 2.077 108 E HA -0.233 4.112 4.350 -0.009 0.000 0.193 108 E C 1.812 178.425 176.600 0.021 0.000 0.989 108 E CA 1.489 57.855 56.400 -0.057 0.000 0.800 108 E CB -0.562 29.121 29.700 -0.029 0.000 0.746 108 E HN 0.757 nan 8.360 nan 0.000 0.452 109 F N 2.153 122.020 119.950 -0.137 0.000 2.102 109 F HA -0.139 4.383 4.527 -0.009 0.000 0.298 109 F C 2.093 177.896 175.800 0.004 0.000 1.105 109 F CA 1.946 59.916 58.000 -0.051 0.000 1.239 109 F CB -0.810 38.154 39.000 -0.060 0.000 0.991 109 F HN 0.125 nan 8.300 nan 0.000 0.474 110 N N 0.402 119.019 118.700 -0.140 0.000 2.036 110 N HA -0.270 4.465 4.740 -0.009 0.000 0.195 110 N C 1.541 176.935 175.510 -0.194 0.000 1.037 110 N CA 2.172 55.134 53.050 -0.147 0.000 0.855 110 N CB -0.379 38.260 38.487 0.254 0.000 1.033 110 N HN 0.237 nan 8.380 nan 0.000 0.423 111 N N -0.801 117.838 118.700 -0.101 0.000 2.166 111 N HA -0.168 4.567 4.740 -0.009 0.000 0.186 111 N C 1.378 176.843 175.510 -0.075 0.000 1.019 111 N CA 0.808 53.811 53.050 -0.078 0.000 0.856 111 N CB -0.683 37.773 38.487 -0.053 0.000 0.993 111 N HN 0.435 nan 8.380 nan 0.000 0.426 112 Y N 1.695 121.894 120.300 -0.169 0.000 2.097 112 Y HA -0.201 4.344 4.550 -0.009 0.000 0.282 112 Y C 2.215 178.019 175.900 -0.160 0.000 1.152 112 Y CA 1.316 59.373 58.100 -0.071 0.000 1.136 112 Y CB -0.473 37.923 38.460 -0.106 0.000 0.975 112 Y HN -0.182 nan 8.280 nan 0.000 0.498 113 V N 1.065 120.662 119.914 -0.528 0.000 2.255 113 V HA -0.363 3.752 4.120 -0.009 0.000 0.247 113 V C 2.005 177.836 176.094 -0.438 0.000 1.051 113 V CA 2.329 64.097 62.300 -0.887 0.000 1.018 113 V CB -0.785 30.358 31.823 -1.135 0.000 0.641 113 V HN 0.467 nan 8.190 nan 0.000 0.445 114 N N 0.574 119.076 118.700 -0.331 0.000 2.381 114 N HA -0.093 4.642 4.740 -0.009 0.000 0.182 114 N C 1.772 177.164 175.510 -0.196 0.000 1.025 114 N CA 1.528 54.446 53.050 -0.220 0.000 0.888 114 N CB -0.205 38.174 38.487 -0.179 0.000 0.965 114 N HN 0.677 nan 8.380 nan 0.000 0.438 115 S N -1.591 113.950 115.700 -0.266 0.000 2.540 115 S HA 0.136 4.601 4.470 -0.009 0.000 0.218 115 S C 0.147 174.365 174.600 -0.635 0.000 0.977 115 S CA -0.282 57.689 58.200 -0.383 0.000 0.918 115 S CB -0.195 62.769 63.200 -0.394 0.000 0.806 115 S HN 0.270 nan 8.310 nan 0.000 0.496 116 H N 1.345 120.280 119.070 -0.225 0.000 2.624 116 H HA 0.517 5.068 4.556 -0.009 0.000 0.233 116 H C 0.628 175.981 175.328 0.042 0.000 1.376 116 H CA 0.132 56.090 56.048 -0.150 0.000 1.137 116 H CB 0.529 30.081 29.762 -0.351 0.000 1.867 116 H HN 0.312 nan 8.280 nan 0.000 0.547 117 K N -0.200 120.242 120.400 0.069 0.000 3.281 117 K HA -0.122 4.193 4.320 -0.009 0.000 0.295 117 K C 0.497 177.203 176.600 0.176 0.000 1.233 117 K CA 1.037 57.377 56.287 0.087 0.000 0.866 117 K CB -2.208 30.323 32.500 0.052 0.000 1.265 117 K HN 0.769 nan 8.250 nan 0.000 0.482 118 G N -1.199 107.737 108.800 0.227 0.000 2.816 118 G HA2 0.754 4.709 3.960 -0.009 0.000 0.288 118 G HA3 0.754 4.709 3.960 -0.009 0.000 0.288 118 G C -1.050 173.874 174.900 0.040 0.000 1.334 118 G CA -0.037 45.222 45.100 0.265 0.000 0.978 118 G HN 0.812 nan 8.290 nan 0.000 0.493 119 K N -0.069 120.309 120.400 -0.038 0.000 2.565 119 K HA 0.512 4.827 4.320 -0.009 0.000 0.249 119 K C -1.014 175.258 176.600 -0.546 0.000 0.958 119 K CA -0.509 55.565 56.287 -0.354 0.000 0.806 119 K CB 1.832 34.040 32.500 -0.486 0.000 1.194 119 K HN 0.334 nan 8.250 nan 0.000 0.434 120 V N 5.546 125.094 119.914 -0.610 0.000 2.488 120 V HA 0.423 4.537 4.120 -0.009 0.000 0.277 120 V C -0.400 175.036 176.094 -1.096 0.000 1.046 120 V CA -0.176 61.739 62.300 -0.641 0.000 0.986 120 V CB -0.017 31.519 31.823 -0.478 0.000 0.989 120 V HN 0.560 nan 8.190 nan 0.000 0.475 121 F N 3.930 123.515 119.950 -0.609 0.000 2.443 121 F HA 0.547 5.068 4.527 -0.009 0.000 0.335 121 F C -0.154 175.314 175.800 -0.553 0.000 1.104 121 F CA -0.729 56.920 58.000 -0.586 0.000 1.013 121 F CB 1.326 40.146 39.000 -0.300 0.000 1.136 121 F HN 0.387 nan 8.300 nan 0.000 0.470 122 Y N 2.360 122.676 120.300 0.028 0.000 2.434 122 Y HA 0.503 5.049 4.550 -0.007 0.000 0.341 122 Y C -0.352 175.678 175.900 0.217 0.000 0.965 122 Y CA -1.045 57.053 58.100 -0.004 0.000 1.205 122 Y CB 0.711 38.953 38.460 -0.363 0.000 1.121 122 Y HN 0.167 nan 8.280 nan 0.000 0.507 123 V N 3.623 123.758 119.914 0.367 0.000 2.333 123 V HA 0.464 4.579 4.120 -0.009 0.000 0.274 123 V C 0.028 176.307 176.094 0.309 0.000 1.028 123 V CA -0.265 62.255 62.300 0.367 0.000 0.851 123 V CB 1.239 33.317 31.823 0.425 0.000 1.000 123 V HN 0.827 nan 8.190 nan 0.000 0.456 124 T N 3.016 117.738 114.554 0.280 0.000 2.923 124 T HA 0.363 4.707 4.350 -0.009 0.000 0.311 124 T C 0.158 174.966 174.700 0.181 0.000 1.183 124 T CA -0.603 61.642 62.100 0.241 0.000 1.020 124 T CB 1.630 70.673 68.868 0.292 0.000 1.165 124 T HN 0.486 nan 8.240 nan 0.000 0.482 125 N N 2.217 121.003 118.700 0.143 0.000 2.268 125 N HA 0.184 4.919 4.740 -0.009 0.000 0.204 125 N C 0.342 175.929 175.510 0.128 0.000 1.124 125 N CA -0.084 53.024 53.050 0.096 0.000 0.838 125 N CB 0.156 38.664 38.487 0.036 0.000 0.994 125 N HN 0.471 nan 8.380 nan 0.000 0.489 126 R N 1.100 121.719 120.500 0.198 0.000 2.640 126 R HA 0.067 4.402 4.340 -0.009 0.000 0.270 126 R C 0.262 176.651 176.300 0.148 0.000 1.024 126 R CA 0.403 56.645 56.100 0.237 0.000 1.085 126 R CB 0.710 31.144 30.300 0.224 0.000 0.963 126 R HN -0.027 nan 8.270 nan 0.000 0.426 127 K N 1.773 122.251 120.400 0.130 0.000 2.322 127 K HA -0.055 4.260 4.320 -0.009 0.000 0.283 127 K C 0.444 177.063 176.600 0.032 0.000 1.042 127 K CA -0.015 56.318 56.287 0.076 0.000 0.958 127 K CB 0.930 33.474 32.500 0.074 0.000 0.984 127 K HN 0.545 nan 8.250 nan 0.000 0.473 128 D N 1.562 121.977 120.400 0.025 0.000 2.178 128 D HA -0.180 4.455 4.640 -0.009 0.000 0.201 128 D C 1.568 177.853 176.300 -0.025 0.000 0.980 128 D CA 1.864 55.861 54.000 -0.004 0.000 0.842 128 D CB 0.388 41.191 40.800 0.006 0.000 0.948 128 D HN 0.551 nan 8.370 nan 0.000 0.472 129 S N -1.461 114.231 115.700 -0.013 0.000 2.348 129 S HA -0.015 4.450 4.470 -0.009 0.000 0.219 129 S C 1.936 176.515 174.600 -0.035 0.000 1.033 129 S CA 0.939 59.126 58.200 -0.022 0.000 0.974 129 S CB 0.037 63.231 63.200 -0.010 0.000 0.868 129 S HN 0.096 nan 8.310 nan 0.000 0.459 130 S N 0.803 116.485 115.700 -0.029 0.000 2.526 130 S HA 0.321 4.786 4.470 -0.009 0.000 0.220 130 S C 0.958 175.515 174.600 -0.072 0.000 1.017 130 S CA -0.302 57.871 58.200 -0.045 0.000 0.930 130 S CB 0.291 63.475 63.200 -0.028 0.000 0.856 130 S HN 0.575 nan 8.310 nan 0.000 0.497 131 E N 0.681 120.842 120.200 -0.064 0.000 2.562 131 E HA 0.196 4.540 4.350 -0.009 0.000 0.214 131 E C 1.449 177.967 176.600 -0.138 0.000 0.979 131 E CA -0.099 56.243 56.400 -0.095 0.000 1.002 131 E CB 0.352 30.039 29.700 -0.021 0.000 1.048 131 E HN 0.223 nan 8.360 nan 0.000 0.488 132 K N 1.652 121.965 120.400 -0.145 0.000 2.032 132 K HA -0.151 4.164 4.320 -0.009 0.000 0.209 132 K C 2.095 178.533 176.600 -0.270 0.000 1.048 132 K CA 1.476 57.625 56.287 -0.230 0.000 0.927 132 K CB -0.061 32.320 32.500 -0.200 0.000 0.712 132 K HN 0.095 nan 8.250 nan 0.000 0.441 133 A N 0.683 123.380 122.820 -0.204 0.000 1.858 133 A HA -0.091 4.224 4.320 -0.009 0.000 0.216 133 A C 2.415 179.875 177.584 -0.207 0.000 1.190 133 A CA 2.031 53.954 52.037 -0.190 0.000 0.617 133 A CB -1.450 17.463 19.000 -0.146 0.000 0.827 133 A HN 0.570 nan 8.150 nan 0.000 0.443 134 G N -1.232 107.436 108.800 -0.219 0.000 2.418 134 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.217 134 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.217 134 G C 1.583 176.328 174.900 -0.259 0.000 1.158 134 G CA 1.718 46.667 45.100 -0.252 0.000 0.771 134 G HN 0.439 nan 8.290 nan 0.000 0.545 135 T N 1.460 115.857 114.554 -0.261 0.000 2.652 135 T HA -0.091 4.254 4.350 -0.009 0.000 0.267 135 T C 2.390 176.933 174.700 -0.263 0.000 1.039 135 T CA 1.220 63.172 62.100 -0.247 0.000 1.153 135 T CB -0.213 68.515 68.868 -0.233 0.000 0.863 135 T HN 0.249 nan 8.240 nan 0.000 0.428 136 I N 1.190 121.550 120.570 -0.349 0.000 2.226 136 I HA -0.177 3.988 4.170 -0.009 0.000 0.245 136 I C 2.324 178.354 176.117 -0.145 0.000 1.100 136 I CA 1.195 62.322 61.300 -0.288 0.000 1.374 136 I CB -0.485 37.301 38.000 -0.356 0.000 1.057 136 I HN 0.142 nan 8.210 nan 0.000 0.413 137 D N 1.047 121.356 120.400 -0.152 0.000 2.104 137 D HA -0.197 4.438 4.640 -0.009 0.000 0.194 137 D C 1.811 178.060 176.300 -0.086 0.000 0.994 137 D CA 1.377 55.311 54.000 -0.111 0.000 0.830 137 D CB -0.355 40.367 40.800 -0.130 0.000 0.959 137 D HN 0.260 nan 8.370 nan 0.000 0.452 138 D N -0.425 119.907 120.400 -0.114 0.000 2.117 138 D HA -0.075 4.560 4.640 -0.009 0.000 0.197 138 D C 2.221 178.531 176.300 0.017 0.000 0.987 138 D CA 0.666 54.620 54.000 -0.077 0.000 0.829 138 D CB -0.182 40.538 40.800 -0.133 0.000 0.961 138 D HN 0.252 nan 8.370 nan 0.000 0.460 139 M N 0.207 119.804 119.600 -0.005 0.000 2.175 139 M HA -0.124 4.351 4.480 -0.009 0.000 0.264 139 M C 2.062 178.501 176.300 0.232 0.000 1.063 139 M CA 1.188 56.550 55.300 0.103 0.000 1.119 139 M CB -0.148 32.344 32.600 -0.180 0.000 1.377 139 M HN -0.085 nan 8.290 nan 0.000 0.415 140 K N 0.168 120.628 120.400 0.099 0.000 2.009 140 K HA -0.194 4.120 4.320 -0.009 0.000 0.210 140 K C 2.118 178.759 176.600 0.068 0.000 1.049 140 K CA 1.506 57.842 56.287 0.081 0.000 0.929 140 K CB -0.332 32.186 32.500 0.030 0.000 0.714 140 K HN 0.253 nan 8.250 nan 0.000 0.440 141 R N 1.248 121.774 120.500 0.043 0.000 2.105 141 R HA -0.121 4.214 4.340 -0.009 0.000 0.239 141 R C 2.029 178.354 176.300 0.042 0.000 1.135 141 R CA 1.268 57.383 56.100 0.025 0.000 0.967 141 R CB -0.194 30.105 30.300 -0.000 0.000 0.861 141 R HN 0.152 nan 8.270 nan 0.000 0.442 142 L N -0.827 120.453 121.223 0.096 0.000 2.395 142 L HA 0.134 4.469 4.340 -0.009 0.000 0.218 142 L C 1.262 178.104 176.870 -0.047 0.000 1.130 142 L CA 0.765 55.650 54.840 0.076 0.000 0.826 142 L CB 0.198 42.387 42.059 0.217 0.000 0.941 142 L HN 0.671 nan 8.230 nan 0.000 0.451 143 G N -0.908 107.891 108.800 -0.002 0.000 2.148 143 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.203 143 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.203 143 G C 0.035 174.868 174.900 -0.113 0.000 0.993 143 G CA -0.738 44.317 45.100 -0.074 0.000 0.661 143 G HN 0.105 nan 8.290 nan 0.000 0.518 144 F N 2.326 122.272 119.950 -0.007 0.000 2.504 144 F HA 0.392 4.914 4.527 -0.008 0.000 0.369 144 F C 1.073 176.877 175.800 0.007 0.000 1.082 144 F CA -0.072 57.926 58.000 -0.003 0.000 1.216 144 F CB 0.538 39.521 39.000 -0.029 0.000 1.108 144 F HN 0.367 nan 8.300 nan 0.000 0.554 145 N N 0.859 119.653 118.700 0.155 0.000 2.495 145 N HA 0.543 5.278 4.740 -0.009 0.000 0.280 145 N C 0.447 176.028 175.510 0.118 0.000 1.168 145 N CA -0.439 52.670 53.050 0.098 0.000 0.978 145 N CB 1.291 39.793 38.487 0.025 0.000 1.191 145 N HN 0.850 nan 8.380 nan 0.000 0.497 146 G N -0.954 107.895 108.800 0.081 0.000 2.256 146 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.272 146 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.272 146 G C 0.138 175.127 174.900 0.148 0.000 1.076 146 G CA 0.235 45.372 45.100 0.063 0.000 0.882 146 G HN 1.405 nan 8.290 nan 0.000 0.497 147 V N -1.587 118.443 119.914 0.193 0.000 3.189 147 V HA 0.451 4.566 4.120 -0.009 0.000 0.366 147 V C 1.117 177.428 176.094 0.362 0.000 1.313 147 V CA -0.042 62.453 62.300 0.326 0.000 1.302 147 V CB -0.069 31.915 31.823 0.269 0.000 1.260 147 V HN 0.661 nan 8.190 nan 0.000 0.484 148 E N 0.293 120.633 120.200 0.234 0.000 2.422 148 E HA -0.053 4.292 4.350 -0.009 0.000 0.260 148 E C 0.839 177.610 176.600 0.285 0.000 1.108 148 E CA 0.282 56.794 56.400 0.187 0.000 0.943 148 E CB 1.360 31.126 29.700 0.111 0.000 0.961 148 E HN 0.422 nan 8.360 nan 0.000 0.443 149 E N 1.408 121.719 120.200 0.184 0.000 2.097 149 E HA -0.227 4.118 4.350 -0.009 0.000 0.196 149 E C 1.833 178.564 176.600 0.217 0.000 1.000 149 E CA 2.435 58.938 56.400 0.171 0.000 0.804 149 E CB -0.186 29.548 29.700 0.057 0.000 0.740 149 E HN 0.657 nan 8.360 nan 0.000 0.454 150 S N -0.570 115.220 115.700 0.149 0.000 2.507 150 S HA 0.018 4.482 4.470 -0.009 0.000 0.235 150 S C 1.935 176.642 174.600 0.179 0.000 0.988 150 S CA 0.620 58.886 58.200 0.111 0.000 0.944 150 S CB 0.082 63.355 63.200 0.122 0.000 0.762 150 S HN 0.362 nan 8.310 nan 0.000 0.526 151 A N 0.408 123.345 122.820 0.195 0.000 2.119 151 A HA 0.378 4.692 4.320 -0.009 0.000 0.216 151 A C 0.358 178.005 177.584 0.104 0.000 1.152 151 A CA 0.111 52.185 52.037 0.063 0.000 0.708 151 A CB -0.420 18.494 19.000 -0.144 0.000 0.805 151 A HN 0.510 nan 8.150 nan 0.000 0.460 152 F N -1.228 118.848 119.950 0.211 0.000 2.420 152 F HA 0.469 4.993 4.527 -0.005 0.000 0.342 152 F C -0.470 175.316 175.800 -0.023 0.000 1.113 152 F CA -0.443 57.688 58.000 0.219 0.000 1.059 152 F CB 1.051 40.130 39.000 0.131 0.000 1.128 152 F HN 0.083 nan 8.300 nan 0.000 0.475 153 Y N 4.436 124.926 120.300 0.316 0.000 2.919 153 Y HA 0.428 4.973 4.550 -0.008 0.000 0.341 153 Y C -0.293 175.724 175.900 0.194 0.000 1.045 153 Y CA -0.644 57.578 58.100 0.202 0.000 1.218 153 Y CB 0.422 38.962 38.460 0.132 0.000 1.137 153 Y HN 0.392 nan 8.280 nan 0.000 0.577 154 L N 1.984 123.349 121.223 0.237 0.000 2.456 154 L HA 0.291 4.626 4.340 -0.009 0.000 0.257 154 L C 0.462 177.406 176.870 0.125 0.000 1.162 154 L CA -0.645 54.305 54.840 0.184 0.000 0.808 154 L CB 0.653 42.782 42.059 0.118 0.000 1.136 154 L HN 0.373 nan 8.230 nan 0.000 0.466 155 K N 1.173 121.632 120.400 0.100 0.000 2.412 155 K HA 0.052 4.367 4.320 -0.009 0.000 0.281 155 K C 0.073 176.701 176.600 0.045 0.000 1.027 155 K CA -0.302 56.023 56.287 0.062 0.000 0.989 155 K CB 0.648 33.179 32.500 0.053 0.000 0.935 155 K HN 0.408 nan 8.250 nan 0.000 0.475 156 K N 2.934 123.353 120.400 0.031 0.000 2.530 156 K HA 0.031 4.346 4.320 -0.009 0.000 0.218 156 K C 1.710 178.320 176.600 0.015 0.000 1.064 156 K CA 1.435 57.734 56.287 0.021 0.000 1.084 156 K CB -0.870 31.641 32.500 0.018 0.000 1.392 156 K HN 0.746 nan 8.250 nan 0.000 0.465 157 D N 1.667 122.071 120.400 0.007 0.000 2.615 157 D HA -0.053 4.582 4.640 -0.009 0.000 0.259 157 D C 0.784 177.081 176.300 -0.005 0.000 0.999 157 D CA 0.357 54.360 54.000 0.004 0.000 0.938 157 D CB 0.052 40.854 40.800 0.003 0.000 1.121 157 D HN 0.146 nan 8.370 nan 0.000 0.487 158 K N 0.024 120.409 120.400 -0.024 0.000 2.218 158 K HA 0.541 4.856 4.320 -0.009 0.000 0.276 158 K C 0.640 177.190 176.600 -0.082 0.000 1.022 158 K CA 0.211 56.465 56.287 -0.056 0.000 0.946 158 K CB 1.307 33.752 32.500 -0.092 0.000 1.000 158 K HN 0.178 nan 8.250 nan 0.000 0.468 159 S N 0.472 116.116 115.700 -0.093 0.000 2.486 159 S HA 0.212 4.677 4.470 -0.009 0.000 0.220 159 S C 1.038 175.449 174.600 -0.315 0.000 1.011 159 S CA 0.213 58.355 58.200 -0.096 0.000 0.921 159 S CB -0.011 63.227 63.200 0.064 0.000 0.785 159 S HN 1.034 nan 8.310 nan 0.000 0.517 160 A N 1.839 124.252 122.820 -0.678 0.000 2.498 160 A HA 0.234 4.549 4.320 -0.009 0.000 0.239 160 A C 0.908 178.190 177.584 -0.503 0.000 1.068 160 A CA 0.108 51.608 52.037 -0.894 0.000 0.766 160 A CB 0.250 18.663 19.000 -0.978 0.000 1.003 160 A HN 0.359 nan 8.150 nan 0.000 0.497 161 K N 1.979 122.066 120.400 -0.521 0.000 2.354 161 K HA 0.157 4.472 4.320 -0.009 0.000 0.194 161 K C 1.956 177.970 176.600 -0.976 0.000 1.045 161 K CA 0.773 56.660 56.287 -0.667 0.000 1.026 161 K CB 0.257 32.332 32.500 -0.708 0.000 0.866 161 K HN 0.757 nan 8.250 nan 0.000 0.530 162 A N 1.801 124.215 122.820 -0.677 0.000 1.940 162 A HA -0.161 4.154 4.320 -0.009 0.000 0.219 162 A C 2.359 179.792 177.584 -0.251 0.000 1.176 162 A CA 1.967 53.743 52.037 -0.436 0.000 0.631 162 A CB -0.571 18.347 19.000 -0.138 0.000 0.814 162 A HN 0.302 nan 8.150 nan 0.000 0.446 163 A N -0.420 122.263 122.820 -0.228 0.000 1.933 163 A HA -0.159 4.155 4.320 -0.009 0.000 0.218 163 A C 2.242 179.758 177.584 -0.113 0.000 1.175 163 A CA 1.569 53.532 52.037 -0.122 0.000 0.628 163 A CB -0.421 18.517 19.000 -0.102 0.000 0.814 163 A HN 0.556 nan 8.150 nan 0.000 0.444 164 R N -1.511 118.875 120.500 -0.191 0.000 2.075 164 R HA -0.067 4.268 4.340 -0.009 0.000 0.232 164 R C 1.825 178.026 176.300 -0.164 0.000 1.126 164 R CA 1.443 57.440 56.100 -0.173 0.000 0.963 164 R CB -0.411 29.811 30.300 -0.130 0.000 0.858 164 R HN 0.525 nan 8.270 nan 0.000 0.435 165 F N 0.678 120.540 119.950 -0.146 0.000 2.126 165 F HA -0.141 4.381 4.527 -0.009 0.000 0.299 165 F C 2.516 178.240 175.800 -0.127 0.000 1.096 165 F CA 0.868 58.799 58.000 -0.116 0.000 1.255 165 F CB -1.259 37.793 39.000 0.087 0.000 0.997 165 F HN 0.061 nan 8.300 nan 0.000 0.479 166 A N -0.249 122.636 122.820 0.108 0.000 1.933 166 A HA -0.153 4.162 4.320 -0.009 0.000 0.218 166 A C 2.225 179.800 177.584 -0.016 0.000 1.175 166 A CA 1.468 53.534 52.037 0.049 0.000 0.628 166 A CB -0.539 18.483 19.000 0.038 0.000 0.814 166 A HN 0.231 nan 8.150 nan 0.000 0.444 167 E N -0.048 120.111 120.200 -0.069 0.000 2.110 167 E HA -0.140 4.205 4.350 -0.009 0.000 0.193 167 E C 1.915 178.428 176.600 -0.145 0.000 0.988 167 E CA 0.964 57.322 56.400 -0.071 0.000 0.804 167 E CB -0.338 29.345 29.700 -0.028 0.000 0.745 167 E HN 0.742 nan 8.360 nan 0.000 0.458 168 I N 1.073 121.441 120.570 -0.337 0.000 2.252 168 I HA -0.234 3.930 4.170 -0.009 0.000 0.245 168 I C 2.113 178.147 176.117 -0.139 0.000 1.102 168 I CA 1.134 62.154 61.300 -0.467 0.000 1.385 168 I CB -0.168 37.359 38.000 -0.789 0.000 1.064 168 I HN 0.043 nan 8.210 nan 0.000 0.414 169 E N 0.620 120.784 120.200 -0.061 0.000 2.347 169 E HA -0.160 4.185 4.350 -0.009 0.000 0.196 169 E C 1.927 178.548 176.600 0.036 0.000 1.008 169 E CA 0.504 56.921 56.400 0.028 0.000 0.852 169 E CB 0.029 29.753 29.700 0.041 0.000 0.783 169 E HN 0.440 nan 8.360 nan 0.000 0.505 170 K N 0.716 121.129 120.400 0.022 0.000 2.211 170 K HA -0.117 4.198 4.320 -0.009 0.000 0.203 170 K C 1.638 178.263 176.600 0.042 0.000 1.050 170 K CA 0.813 57.118 56.287 0.030 0.000 0.945 170 K CB 0.063 32.580 32.500 0.029 0.000 0.732 170 K HN 0.155 nan 8.250 nan 0.000 0.451 171 Q N -0.464 119.379 119.800 0.072 0.000 2.365 171 Q HA 0.062 4.397 4.340 -0.009 0.000 0.203 171 Q C 0.497 176.499 176.000 0.004 0.000 0.929 171 Q CA 0.342 56.203 55.803 0.096 0.000 0.948 171 Q CB 0.700 29.570 28.738 0.221 0.000 1.043 171 Q HN 0.449 nan 8.270 nan 0.000 0.505 172 G N 0.375 109.168 108.800 -0.011 0.000 2.149 172 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.235 172 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.235 172 G C -0.554 174.235 174.900 -0.184 0.000 1.018 172 G CA -0.339 44.705 45.100 -0.094 0.000 0.728 172 G HN 0.299 nan 8.290 nan 0.000 0.508 173 Y N 0.082 120.385 120.300 0.006 0.000 2.352 173 Y HA 0.580 5.125 4.550 -0.008 0.000 0.326 173 Y C 0.676 176.575 175.900 -0.003 0.000 1.166 173 Y CA -0.637 57.475 58.100 0.021 0.000 1.182 173 Y CB 1.307 39.788 38.460 0.035 0.000 1.216 173 Y HN 0.247 nan 8.280 nan 0.000 0.474 174 E N 3.257 123.557 120.200 0.166 0.000 2.133 174 E HA 0.401 4.746 4.350 -0.009 0.000 0.274 174 E C -1.278 175.369 176.600 0.078 0.000 0.930 174 E CA -0.574 55.881 56.400 0.091 0.000 0.770 174 E CB 0.687 30.418 29.700 0.051 0.000 1.104 174 E HN 0.590 nan 8.360 nan 0.000 0.403 175 I N 5.997 126.570 120.570 0.005 0.000 2.421 175 I HA -0.009 4.156 4.170 -0.009 0.000 0.291 175 I C 1.363 177.427 176.117 -0.089 0.000 1.089 175 I CA -0.221 61.004 61.300 -0.126 0.000 1.354 175 I CB 0.912 38.677 38.000 -0.393 0.000 1.413 175 I HN 0.559 nan 8.210 nan 0.000 0.513 176 V N 5.603 125.501 119.914 -0.026 0.000 3.174 176 V HA 0.248 4.363 4.120 -0.009 0.000 0.254 176 V C 0.240 176.367 176.094 0.055 0.000 1.120 176 V CA 0.449 62.768 62.300 0.031 0.000 1.114 176 V CB -0.484 31.376 31.823 0.062 0.000 0.756 176 V HN 0.645 nan 8.190 nan 0.000 0.467 177 L N -2.847 118.379 121.223 0.005 0.000 2.653 177 L HA 0.731 5.066 4.340 -0.009 0.000 0.257 177 L C -1.550 175.295 176.870 -0.042 0.000 0.969 177 L CA -1.089 53.810 54.840 0.099 0.000 0.869 177 L CB 1.412 43.597 42.059 0.210 0.000 1.439 177 L HN 0.016 nan 8.230 nan 0.000 0.414 178 Y N 0.999 121.423 120.300 0.206 0.000 2.376 178 Y HA 0.826 5.371 4.550 -0.009 0.000 0.340 178 Y C -0.407 175.726 175.900 0.387 0.000 0.965 178 Y CA -1.104 57.152 58.100 0.260 0.000 1.078 178 Y CB 2.531 41.211 38.460 0.366 0.000 1.193 178 Y HN 0.465 nan 8.280 nan 0.000 0.452 179 V N 2.435 122.644 119.914 0.492 0.000 2.540 179 V HA 0.975 5.090 4.120 -0.009 0.000 0.302 179 V C 0.051 176.378 176.094 0.387 0.000 1.035 179 V CA -0.523 62.027 62.300 0.418 0.000 0.873 179 V CB 1.343 33.348 31.823 0.304 0.000 0.992 179 V HN 0.979 nan 8.190 nan 0.000 0.428 180 G N 2.375 111.374 108.800 0.331 0.000 2.506 180 G HA2 0.472 4.427 3.960 -0.009 0.000 0.292 180 G HA3 0.472 4.427 3.960 -0.009 0.000 0.292 180 G C -0.572 174.376 174.900 0.078 0.000 1.425 180 G CA 0.152 45.322 45.100 0.116 0.000 0.788 180 G HN 0.603 nan 8.290 nan 0.000 0.490 181 D N -1.304 119.111 120.400 0.026 0.000 2.398 181 D HA 0.070 4.705 4.640 -0.009 0.000 0.210 181 D C 0.004 176.292 176.300 -0.019 0.000 1.094 181 D CA -0.106 53.915 54.000 0.034 0.000 0.839 181 D CB 0.706 41.539 40.800 0.055 0.000 0.963 181 D HN 0.176 nan 8.370 nan 0.000 0.506 182 N N 0.929 119.554 118.700 -0.125 0.000 2.249 182 N HA 0.183 4.918 4.740 -0.009 0.000 0.296 182 N C 1.008 176.314 175.510 -0.340 0.000 1.051 182 N CA -0.539 52.434 53.050 -0.128 0.000 0.815 182 N CB 2.246 40.680 38.487 -0.088 0.000 1.487 182 N HN -0.128 nan 8.380 nan 0.000 0.475 183 L N 1.165 122.269 121.223 -0.198 0.000 2.187 183 L HA -0.137 4.198 4.340 -0.009 0.000 0.213 183 L C 0.756 177.410 176.870 -0.360 0.000 1.100 183 L CA 1.029 55.740 54.840 -0.215 0.000 0.765 183 L CB -0.098 41.962 42.059 0.000 0.000 0.904 183 L HN 0.522 nan 8.230 nan 0.000 0.437 184 D N -0.286 119.972 120.400 -0.237 0.000 2.371 184 D HA -0.117 4.518 4.640 -0.009 0.000 0.221 184 D C 1.256 177.472 176.300 -0.140 0.000 0.986 184 D CA 0.688 54.606 54.000 -0.138 0.000 0.899 184 D CB -0.130 40.694 40.800 0.041 0.000 0.902 184 D HN 0.339 nan 8.370 nan 0.000 0.530 185 D N -0.520 119.693 120.400 -0.312 0.000 2.363 185 D HA -0.045 4.590 4.640 -0.009 0.000 0.226 185 D C 0.930 177.232 176.300 0.002 0.000 1.020 185 D CA 0.293 54.193 54.000 -0.165 0.000 0.892 185 D CB 0.016 40.630 40.800 -0.310 0.000 0.900 185 D HN 0.256 nan 8.370 nan 0.000 0.531 186 F N -0.096 119.836 119.950 -0.029 0.000 2.706 186 F HA 0.436 4.958 4.527 -0.007 0.000 0.308 186 F C 1.505 177.139 175.800 -0.276 0.000 1.095 186 F CA -0.326 57.406 58.000 -0.447 0.000 1.244 186 F CB 0.567 38.915 39.000 -1.086 0.000 1.063 186 F HN -0.098 nan 8.300 nan 0.000 0.582 187 G N 0.225 109.117 108.800 0.152 0.000 2.350 187 G HA2 -0.031 3.924 3.960 -0.009 0.000 0.276 187 G HA3 -0.031 3.924 3.960 -0.009 0.000 0.276 187 G C -0.462 174.403 174.900 -0.059 0.000 1.313 187 G CA -0.629 44.546 45.100 0.124 0.000 0.903 187 G HN -0.134 nan 8.290 nan 0.000 0.490 188 N N -0.410 118.254 118.700 -0.061 0.000 2.236 188 N HA 0.156 4.891 4.740 -0.009 0.000 0.196 188 N C 2.033 177.514 175.510 -0.050 0.000 1.114 188 N CA 0.947 53.954 53.050 -0.073 0.000 0.859 188 N CB 0.377 38.813 38.487 -0.086 0.000 0.982 188 N HN 0.454 nan 8.380 nan 0.000 0.493 189 T N -0.181 114.307 114.554 -0.109 0.000 2.699 189 T HA -0.119 4.226 4.350 -0.009 0.000 0.268 189 T C 1.559 176.201 174.700 -0.096 0.000 1.036 189 T CA 1.718 63.772 62.100 -0.077 0.000 1.147 189 T CB -0.089 68.764 68.868 -0.024 0.000 0.862 189 T HN 0.247 nan 8.240 nan 0.000 0.446 190 V N -2.468 117.320 119.914 -0.209 0.000 3.070 190 V HA 0.449 4.564 4.120 -0.009 0.000 0.345 190 V C 0.076 176.132 176.094 -0.062 0.000 1.403 190 V CA -1.239 60.985 62.300 -0.127 0.000 1.155 190 V CB -1.270 30.451 31.823 -0.169 0.000 1.140 190 V HN 0.319 nan 8.190 nan 0.000 0.505 191 Y N 2.802 123.022 120.300 -0.133 0.000 2.650 191 Y HA 0.463 5.007 4.550 -0.010 0.000 0.331 191 Y C 1.467 177.336 175.900 -0.053 0.000 1.165 191 Y CA 1.215 59.258 58.100 -0.095 0.000 1.473 191 Y CB 0.447 38.850 38.460 -0.096 0.000 1.224 191 Y HN 0.644 nan 8.280 nan 0.000 0.533 192 G N 4.012 112.460 108.800 -0.586 0.000 2.162 192 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.260 192 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.260 192 G C 0.228 175.024 174.900 -0.172 0.000 0.976 192 G CA 0.161 45.017 45.100 -0.407 0.000 0.655 192 G HN 0.513 nan 8.290 nan 0.000 0.533 193 K N -0.144 120.180 120.400 -0.126 0.000 2.090 193 K HA 0.634 4.949 4.320 -0.009 0.000 0.249 193 K C 1.117 177.679 176.600 -0.064 0.000 0.995 193 K CA -0.675 55.573 56.287 -0.065 0.000 0.914 193 K CB 1.216 33.696 32.500 -0.033 0.000 1.057 193 K HN 0.226 nan 8.250 nan 0.000 0.462 194 L N 1.614 122.813 121.223 -0.040 0.000 2.466 194 L HA 0.084 4.419 4.340 -0.009 0.000 0.257 194 L C 1.634 178.494 176.870 -0.016 0.000 1.189 194 L CA -0.498 54.318 54.840 -0.040 0.000 0.813 194 L CB 0.168 42.210 42.059 -0.028 0.000 1.118 194 L HN 0.521 nan 8.230 nan 0.000 0.471 195 N N 0.903 119.596 118.700 -0.012 0.000 2.223 195 N HA -0.144 4.591 4.740 -0.009 0.000 0.185 195 N C 1.571 177.096 175.510 0.026 0.000 1.016 195 N CA 1.351 54.410 53.050 0.015 0.000 0.863 195 N CB -0.326 38.175 38.487 0.023 0.000 0.983 195 N HN 0.737 nan 8.380 nan 0.000 0.429 196 A N 1.510 124.341 122.820 0.019 0.000 1.873 196 A HA -0.190 4.125 4.320 -0.009 0.000 0.218 196 A C 1.863 179.475 177.584 0.047 0.000 1.193 196 A CA 1.829 53.882 52.037 0.027 0.000 0.629 196 A CB -0.596 18.416 19.000 0.020 0.000 0.826 196 A HN 0.133 nan 8.150 nan 0.000 0.447 197 D N -0.719 119.709 120.400 0.046 0.000 2.144 197 D HA -0.122 4.512 4.640 -0.009 0.000 0.199 197 D C 2.224 178.589 176.300 0.109 0.000 0.984 197 D CA 1.179 55.220 54.000 0.069 0.000 0.834 197 D CB -0.313 40.516 40.800 0.048 0.000 0.955 197 D HN 0.490 nan 8.370 nan 0.000 0.465 198 R N 0.258 120.809 120.500 0.085 0.000 2.075 198 R HA 0.054 4.389 4.340 -0.009 0.000 0.232 198 R C 2.413 178.822 176.300 0.181 0.000 1.126 198 R CA 0.707 56.878 56.100 0.118 0.000 0.963 198 R CB -0.029 30.310 30.300 0.064 0.000 0.858 198 R HN 0.139 nan 8.270 nan 0.000 0.435 199 R N 0.412 120.979 120.500 0.113 0.000 2.096 199 R HA -0.049 4.286 4.340 -0.009 0.000 0.235 199 R C 2.341 178.712 176.300 0.118 0.000 1.127 199 R CA 1.245 57.399 56.100 0.091 0.000 0.968 199 R CB -0.343 29.981 30.300 0.041 0.000 0.861 199 R HN 0.202 nan 8.270 nan 0.000 0.440 200 A N 1.104 124.001 122.820 0.127 0.000 1.908 200 A HA -0.217 4.098 4.320 -0.009 0.000 0.218 200 A C 1.965 179.655 177.584 0.177 0.000 1.181 200 A CA 1.272 53.384 52.037 0.125 0.000 0.627 200 A CB -0.688 18.378 19.000 0.110 0.000 0.818 200 A HN 0.396 nan 8.150 nan 0.000 0.445 201 F N 0.856 120.866 119.950 0.100 0.000 2.095 201 F HA -0.183 4.339 4.527 -0.008 0.000 0.298 201 F C 2.167 178.101 175.800 0.223 0.000 1.104 201 F CA 2.085 60.173 58.000 0.146 0.000 1.232 201 F CB -0.358 38.732 39.000 0.149 0.000 0.987 201 F HN 0.030 nan 8.300 nan 0.000 0.475 202 V N 0.731 120.815 119.914 0.284 0.000 2.295 202 V HA -0.316 3.799 4.120 -0.009 0.000 0.246 202 V C 2.139 178.325 176.094 0.153 0.000 1.049 202 V CA 2.252 64.691 62.300 0.232 0.000 1.024 202 V CB -0.787 31.081 31.823 0.076 0.000 0.648 202 V HN 0.310 nan 8.190 nan 0.000 0.447 203 D N 0.199 120.648 120.400 0.081 0.000 2.123 203 D HA -0.186 4.448 4.640 -0.009 0.000 0.196 203 D C 2.499 178.809 176.300 0.017 0.000 0.992 203 D CA 1.873 55.902 54.000 0.048 0.000 0.833 203 D CB -0.387 40.434 40.800 0.035 0.000 0.954 203 D HN 0.584 nan 8.370 nan 0.000 0.455 204 Q N 0.692 120.481 119.800 -0.018 0.000 2.291 204 Q HA -0.068 4.266 4.340 -0.009 0.000 0.206 204 Q C 1.425 177.347 176.000 -0.130 0.000 0.976 204 Q CA 1.192 56.957 55.803 -0.063 0.000 0.875 204 Q CB -0.580 28.125 28.738 -0.055 0.000 0.927 204 Q HN 0.329 nan 8.270 nan 0.000 0.450 205 N N -0.953 117.646 118.700 -0.168 0.000 2.291 205 N HA 0.044 4.778 4.740 -0.009 0.000 0.244 205 N C 1.201 176.633 175.510 -0.131 0.000 1.216 205 N CA 0.326 53.221 53.050 -0.259 0.000 0.879 205 N CB 0.635 38.824 38.487 -0.496 0.000 1.167 205 N HN 0.689 nan 8.380 nan 0.000 0.515 206 Q N 1.074 120.904 119.800 0.051 0.000 2.133 206 Q HA -0.150 4.185 4.340 -0.009 0.000 0.208 206 Q C 1.701 177.753 176.000 0.087 0.000 0.991 206 Q CA 2.171 58.081 55.803 0.178 0.000 0.867 206 Q CB -0.189 28.596 28.738 0.079 0.000 0.911 206 Q HN 0.330 nan 8.270 nan 0.000 0.417 207 G N 0.051 108.807 108.800 -0.073 0.000 2.534 207 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.217 207 G HA3 -0.160 3.795 3.960 -0.009 0.000 0.217 207 G C 1.142 175.903 174.900 -0.232 0.000 1.128 207 G CA 0.394 45.422 45.100 -0.121 0.000 0.784 207 G HN 0.291 nan 8.290 nan 0.000 0.542 208 K N -0.514 119.617 120.400 -0.447 0.000 2.305 208 K HA 0.103 4.418 4.320 -0.009 0.000 0.199 208 K C -0.151 176.064 176.600 -0.641 0.000 1.047 208 K CA -0.145 55.715 56.287 -0.712 0.000 0.976 208 K CB 0.075 31.833 32.500 -1.236 0.000 0.765 208 K HN 0.279 nan 8.250 nan 0.000 0.474 209 F N 1.185 121.053 119.950 -0.137 0.000 2.504 209 F HA 0.147 4.669 4.527 -0.009 0.000 0.369 209 F C 1.581 177.344 175.800 -0.062 0.000 1.082 209 F CA 0.663 58.626 58.000 -0.062 0.000 1.216 209 F CB 0.504 39.502 39.000 -0.003 0.000 1.108 209 F HN 0.297 nan 8.300 nan 0.000 0.554 210 G N 1.188 110.054 108.800 0.109 0.000 2.159 210 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.256 210 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.256 210 G C 0.665 175.557 174.900 -0.013 0.000 0.977 210 G CA 0.591 45.715 45.100 0.040 0.000 0.652 210 G HN 0.572 nan 8.290 nan 0.000 0.531 211 K N -1.359 118.999 120.400 -0.069 0.000 2.847 211 K HA 0.396 4.711 4.320 -0.009 0.000 0.251 211 K C 2.557 179.097 176.600 -0.100 0.000 1.299 211 K CA 1.302 57.535 56.287 -0.090 0.000 0.926 211 K CB -1.125 31.288 32.500 -0.144 0.000 1.824 211 K HN 0.714 nan 8.250 nan 0.000 0.388 212 T N -0.558 113.847 114.554 -0.248 0.000 3.014 212 T HA 0.233 4.578 4.350 -0.009 0.000 0.263 212 T C 0.304 174.941 174.700 -0.106 0.000 1.078 212 T CA 0.585 62.550 62.100 -0.225 0.000 1.135 212 T CB -0.190 68.432 68.868 -0.410 0.000 0.895 212 T HN 0.085 nan 8.240 nan 0.000 0.480 213 F N 2.034 121.762 119.950 -0.370 0.000 2.402 213 F HA 0.559 5.081 4.527 -0.008 0.000 0.355 213 F C -0.168 175.457 175.800 -0.291 0.000 1.123 213 F CA -3.101 54.493 58.000 -0.678 0.000 1.021 213 F CB 0.944 39.080 39.000 -1.440 0.000 1.160 213 F HN -0.001 nan 8.300 nan 0.000 0.451 214 I N 5.225 125.887 120.570 0.153 0.000 2.339 214 I HA 0.323 4.488 4.170 -0.009 0.000 0.290 214 I C -0.147 176.164 176.117 0.324 0.000 0.994 214 I CA -0.568 60.830 61.300 0.165 0.000 1.191 214 I CB 1.308 39.319 38.000 0.017 0.000 1.343 214 I HN 0.408 nan 8.210 nan 0.000 0.458 215 M N 6.502 126.259 119.600 0.261 0.000 2.300 215 M HA 0.475 4.950 4.480 -0.009 0.000 0.348 215 M C -0.551 175.793 176.300 0.073 0.000 1.151 215 M CA -0.701 54.760 55.300 0.268 0.000 1.046 215 M CB 2.058 34.796 32.600 0.231 0.000 1.647 215 M HN 0.228 nan 8.290 nan 0.000 0.451 216 L N 4.754 126.021 121.223 0.073 0.000 2.334 216 L HA 0.618 4.952 4.340 -0.009 0.000 0.273 216 L C -2.135 174.789 176.870 0.090 0.000 1.013 216 L CA -1.735 53.120 54.840 0.026 0.000 0.816 216 L CB 1.748 43.836 42.059 0.048 0.000 1.278 216 L HN 0.351 nan 8.230 nan 0.000 0.431 217 P HA 0.270 nan 4.420 nan 0.000 0.285 217 P C -0.901 176.573 177.300 0.290 0.000 1.259 217 P CA -0.352 62.888 63.100 0.233 0.000 0.794 217 P CB 0.789 32.704 31.700 0.360 0.000 0.940 218 N N 1.877 120.703 118.700 0.210 0.000 2.594 218 N HA 0.353 5.088 4.740 -0.009 0.000 0.280 218 N C -0.181 175.450 175.510 0.201 0.000 1.156 218 N CA -0.541 52.618 53.050 0.183 0.000 0.831 218 N CB 0.951 39.456 38.487 0.030 0.000 1.379 218 N HN 0.226 nan 8.380 nan 0.000 0.536 219 A N 2.840 125.816 122.820 0.259 0.000 2.251 219 A HA 0.064 4.378 4.320 -0.009 0.000 0.209 219 A C 1.496 179.326 177.584 0.409 0.000 1.187 219 A CA 0.148 52.296 52.037 0.186 0.000 0.823 219 A CB -0.306 18.780 19.000 0.144 0.000 0.846 219 A HN 0.764 nan 8.150 nan 0.000 0.486 220 N N -0.923 118.030 118.700 0.422 0.000 2.439 220 N HA 0.090 4.825 4.740 -0.009 0.000 0.176 220 N C -0.100 175.671 175.510 0.435 0.000 1.029 220 N CA 0.957 54.254 53.050 0.412 0.000 0.886 220 N CB 0.469 39.181 38.487 0.374 0.000 1.057 220 N HN 0.557 nan 8.380 nan 0.000 0.437 221 Y N -2.637 117.808 120.300 0.241 0.000 2.713 221 Y HA 0.617 5.164 4.550 -0.005 0.000 0.335 221 Y C -0.379 175.397 175.900 -0.206 0.000 1.222 221 Y CA -0.472 57.553 58.100 -0.124 0.000 1.061 221 Y CB 0.936 39.341 38.460 -0.091 0.000 1.314 221 Y HN 0.050 nan 8.280 nan 0.000 0.453 222 G N -0.346 108.219 108.800 -0.392 0.000 2.362 222 G HA2 0.371 4.326 3.960 -0.009 0.000 0.288 222 G HA3 0.371 4.326 3.960 -0.009 0.000 0.288 222 G C 0.321 175.028 174.900 -0.322 0.000 1.305 222 G CA -0.213 44.688 45.100 -0.333 0.000 0.910 222 G HN 1.481 nan 8.290 nan 0.000 0.518 223 G N -0.121 108.596 108.800 -0.139 0.000 2.498 223 G HA2 0.014 3.969 3.960 -0.009 0.000 0.219 223 G HA3 0.014 3.969 3.960 -0.009 0.000 0.219 223 G C 1.519 176.345 174.900 -0.124 0.000 1.119 223 G CA 1.789 46.837 45.100 -0.087 0.000 0.766 223 G HN 0.991 nan 8.290 nan 0.000 0.552 224 W N 0.757 121.996 121.300 -0.103 0.000 2.467 224 W HA 0.107 4.763 4.660 -0.007 0.000 0.275 224 W C 1.528 177.906 176.519 -0.235 0.000 1.239 224 W CA 0.770 58.029 57.345 -0.143 0.000 1.266 224 W CB -0.559 28.833 29.460 -0.114 0.000 1.112 224 W HN 0.382 nan 8.180 nan 0.000 0.576 225 E N 1.224 120.760 120.200 -1.107 0.000 2.028 225 E HA -0.089 4.256 4.350 -0.009 0.000 0.191 225 E C 2.669 178.462 176.600 -1.346 0.000 0.988 225 E CA 1.713 57.361 56.400 -1.252 0.000 0.799 225 E CB -0.686 28.297 29.700 -1.196 0.000 0.755 225 E HN 0.226 nan 8.360 nan 0.000 0.447 226 G N 0.200 108.331 108.800 -1.115 0.000 2.450 226 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.220 226 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.220 226 G C 1.469 176.001 174.900 -0.614 0.000 1.130 226 G CA 0.709 45.100 45.100 -1.182 0.000 0.760 226 G HN 0.419 nan 8.290 nan 0.000 0.557 227 G N 0.434 108.991 108.800 -0.404 0.000 2.625 227 G HA2 0.020 3.975 3.960 -0.009 0.000 0.214 227 G HA3 0.020 3.975 3.960 -0.009 0.000 0.214 227 G C 1.596 176.388 174.900 -0.180 0.000 1.132 227 G CA 0.171 45.148 45.100 -0.206 0.000 0.782 227 G HN 0.450 nan 8.290 nan 0.000 0.538 228 L N -0.321 120.716 121.223 -0.309 0.000 2.217 228 L HA 0.297 4.632 4.340 -0.009 0.000 0.211 228 L C 1.301 178.129 176.870 -0.070 0.000 1.107 228 L CA 0.739 55.473 54.840 -0.177 0.000 0.783 228 L CB -0.217 41.693 42.059 -0.249 0.000 0.919 228 L HN 0.303 nan 8.230 nan 0.000 0.442 229 A N -0.816 121.966 122.820 -0.063 0.000 2.605 229 A HA 0.404 4.718 4.320 -0.009 0.000 0.294 229 A C -1.034 176.548 177.584 -0.003 0.000 1.062 229 A CA -0.687 51.355 52.037 0.009 0.000 0.682 229 A CB 0.882 19.926 19.000 0.074 0.000 1.278 229 A HN -0.038 nan 8.150 nan 0.000 0.410 230 E N 0.735 120.932 120.200 -0.005 0.000 2.558 230 E HA 0.375 4.719 4.350 -0.009 0.000 0.255 230 E C 1.240 177.840 176.600 0.000 0.000 0.968 230 E CA 1.882 58.278 56.400 -0.008 0.000 0.939 230 E CB 0.032 29.729 29.700 -0.005 0.000 0.921 230 E HN 2.240 nan 8.360 nan 0.000 0.477 231 G N 4.129 112.931 108.800 0.002 0.000 2.249 231 G HA2 -0.392 3.563 3.960 -0.009 0.000 0.273 231 G HA3 -0.392 3.563 3.960 -0.009 0.000 0.273 231 G C 0.538 175.442 174.900 0.008 0.000 1.036 231 G CA 0.661 45.770 45.100 0.015 0.000 0.824 231 G HN 0.762 nan 8.290 nan 0.000 0.504 232 Y N 0.094 120.284 120.300 -0.185 0.000 2.081 232 Y HA -0.133 4.411 4.550 -0.009 0.000 0.280 232 Y C 2.374 178.133 175.900 -0.235 0.000 1.163 232 Y CA 2.705 60.635 58.100 -0.283 0.000 1.135 232 Y CB -0.336 37.819 38.460 -0.509 0.000 0.970 232 Y HN 0.274 nan 8.280 nan 0.000 0.498 233 F N 0.615 120.647 119.950 0.136 0.000 2.408 233 F HA -0.094 4.429 4.527 -0.007 0.000 0.300 233 F C 2.014 177.784 175.800 -0.049 0.000 1.090 233 F CA 1.296 59.315 58.000 0.031 0.000 1.427 233 F CB -0.458 38.570 39.000 0.046 0.000 1.070 233 F HN 0.072 nan 8.300 nan 0.000 0.549 234 K N 0.119 120.577 120.400 0.096 0.000 2.361 234 K HA 0.007 4.322 4.320 -0.009 0.000 0.196 234 K C 0.608 177.191 176.600 -0.028 0.000 1.039 234 K CA 0.248 56.557 56.287 0.036 0.000 1.001 234 K CB 0.108 32.626 32.500 0.030 0.000 0.795 234 K HN 0.176 nan 8.250 nan 0.000 0.495 235 K N 2.375 122.713 120.400 -0.103 0.000 2.258 235 K HA -0.011 4.304 4.320 -0.009 0.000 0.264 235 K C -0.129 176.389 176.600 -0.136 0.000 1.007 235 K CA -0.359 55.839 56.287 -0.147 0.000 0.941 235 K CB 0.436 32.785 32.500 -0.251 0.000 0.966 235 K HN 0.085 nan 8.250 nan 0.000 0.480 236 D N 0.518 120.857 120.400 -0.102 0.000 2.371 236 D HA -0.023 4.612 4.640 -0.009 0.000 0.242 236 D C 0.638 176.872 176.300 -0.110 0.000 1.218 236 D CA -0.286 53.666 54.000 -0.080 0.000 0.945 236 D CB 0.247 41.015 40.800 -0.053 0.000 1.137 236 D HN 0.383 nan 8.370 nan 0.000 0.464 237 T N 0.351 114.859 114.554 -0.076 0.000 2.665 237 T HA -0.241 4.103 4.350 -0.009 0.000 0.268 237 T C 1.714 176.366 174.700 -0.080 0.000 1.035 237 T CA 2.112 64.168 62.100 -0.074 0.000 1.151 237 T CB -0.319 68.526 68.868 -0.038 0.000 0.862 237 T HN 0.436 nan 8.240 nan 0.000 0.438 238 Q N 0.532 120.294 119.800 -0.064 0.000 2.096 238 Q HA 0.014 4.349 4.340 -0.009 0.000 0.204 238 Q C 2.669 178.627 176.000 -0.070 0.000 0.982 238 Q CA 1.647 57.418 55.803 -0.054 0.000 0.850 238 Q CB -0.890 27.823 28.738 -0.041 0.000 0.901 238 Q HN 0.598 nan 8.270 nan 0.000 0.422 239 G N 0.211 108.951 108.800 -0.100 0.000 2.422 239 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.218 239 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.218 239 G C 1.220 176.011 174.900 -0.181 0.000 1.146 239 G CA 0.677 45.704 45.100 -0.123 0.000 0.769 239 G HN 0.326 nan 8.290 nan 0.000 0.547 240 Q N -0.192 119.429 119.800 -0.299 0.000 2.079 240 Q HA 0.013 4.348 4.340 -0.009 0.000 0.200 240 Q C 2.617 178.582 176.000 -0.057 0.000 0.974 240 Q CA 0.930 56.476 55.803 -0.428 0.000 0.840 240 Q CB -0.198 28.166 28.738 -0.624 0.000 0.898 240 Q HN 0.511 nan 8.270 nan 0.000 0.430 241 I N 1.142 121.686 120.570 -0.042 0.000 2.163 241 I HA -0.325 3.839 4.170 -0.009 0.000 0.243 241 I C 2.591 178.720 176.117 0.020 0.000 1.085 241 I CA 1.325 62.632 61.300 0.011 0.000 1.347 241 I CB -0.293 37.705 38.000 -0.003 0.000 1.044 241 I HN 0.163 nan 8.210 nan 0.000 0.408 242 K N 1.220 121.618 120.400 -0.004 0.000 2.032 242 K HA -0.228 4.086 4.320 -0.009 0.000 0.209 242 K C 2.223 178.839 176.600 0.027 0.000 1.048 242 K CA 1.652 57.941 56.287 0.004 0.000 0.927 242 K CB -0.181 32.311 32.500 -0.013 0.000 0.712 242 K HN 0.307 nan 8.250 nan 0.000 0.441 243 A N 1.522 124.367 122.820 0.042 0.000 1.908 243 A HA -0.206 4.109 4.320 -0.009 0.000 0.218 243 A C 2.110 179.760 177.584 0.111 0.000 1.181 243 A CA 1.707 53.803 52.037 0.098 0.000 0.627 243 A CB -0.524 18.599 19.000 0.204 0.000 0.818 243 A HN 0.374 nan 8.150 nan 0.000 0.445 244 R N -0.576 120.006 120.500 0.137 0.000 2.070 244 R HA -0.049 4.286 4.340 -0.009 0.000 0.233 244 R C 2.123 178.465 176.300 0.071 0.000 1.137 244 R CA 1.594 57.762 56.100 0.113 0.000 0.945 244 R CB -0.589 29.787 30.300 0.128 0.000 0.845 244 R HN 0.504 nan 8.270 nan 0.000 0.430 245 L N 0.748 122.004 121.223 0.054 0.000 2.083 245 L HA -0.190 4.144 4.340 -0.009 0.000 0.209 245 L C 1.642 178.529 176.870 0.029 0.000 1.083 245 L CA 1.051 55.912 54.840 0.035 0.000 0.752 245 L CB -0.464 41.609 42.059 0.024 0.000 0.899 245 L HN 0.179 nan 8.230 nan 0.000 0.433 246 D N 0.220 120.637 120.400 0.029 0.000 2.264 246 D HA -0.101 4.533 4.640 -0.009 0.000 0.208 246 D C 2.096 178.410 176.300 0.022 0.000 0.966 246 D CA 1.244 55.257 54.000 0.022 0.000 0.864 246 D CB 0.134 40.947 40.800 0.020 0.000 0.933 246 D HN 0.299 nan 8.370 nan 0.000 0.499 247 A N 0.320 123.158 122.820 0.030 0.000 2.167 247 A HA 0.047 4.362 4.320 -0.009 0.000 0.214 247 A C 1.123 178.718 177.584 0.020 0.000 1.151 247 A CA 0.003 52.055 52.037 0.025 0.000 0.735 247 A CB 0.074 19.095 19.000 0.034 0.000 0.802 247 A HN 0.033 nan 8.150 nan 0.000 0.467 248 V N 1.730 121.657 119.914 0.022 0.000 2.485 248 V HA 0.005 4.120 4.120 -0.009 0.000 0.287 248 V C 0.063 176.166 176.094 0.016 0.000 1.022 248 V CA 0.276 62.586 62.300 0.017 0.000 1.067 248 V CB 0.457 32.292 31.823 0.020 0.000 0.967 248 V HN 0.596 nan 8.190 nan 0.000 0.479 249 Q N 3.732 123.540 119.800 0.013 0.000 2.322 249 Q HA 0.666 5.001 4.340 -0.009 0.000 0.256 249 Q C -0.147 175.877 176.000 0.039 0.000 0.960 249 Q CA -0.097 55.718 55.803 0.020 0.000 0.934 249 Q CB 1.547 30.291 28.738 0.009 0.000 1.200 249 Q HN 0.892 nan 8.270 nan 0.000 0.435 250 A N 2.350 125.203 122.820 0.056 0.000 2.371 250 A HA 0.465 4.780 4.320 -0.009 0.000 0.311 250 A C -1.622 176.054 177.584 0.153 0.000 1.068 250 A CA -0.678 51.413 52.037 0.091 0.000 0.744 250 A CB 0.689 19.723 19.000 0.056 0.000 1.239 250 A HN 0.781 nan 8.150 nan 0.000 0.435 251 W N 2.862 124.152 121.300 -0.017 0.000 2.170 251 W HA 0.248 4.902 4.660 -0.009 0.000 0.342 251 W C 0.519 177.031 176.519 -0.012 0.000 1.294 251 W CA 0.541 57.877 57.345 -0.015 0.000 1.246 251 W CB 0.672 30.123 29.460 -0.016 0.000 1.156 251 W HN 0.823 nan 8.180 nan 0.000 0.572 252 D N 2.100 122.333 120.400 -0.277 0.000 2.349 252 D HA 0.058 4.693 4.640 -0.009 0.000 0.224 252 D C 1.662 177.492 176.300 -0.782 0.000 1.029 252 D CA 0.748 54.510 54.000 -0.396 0.000 0.879 252 D CB -0.449 40.235 40.800 -0.194 0.000 0.906 252 D HN 0.794 nan 8.370 nan 0.000 0.528 253 G N -0.090 107.607 108.800 -1.838 0.000 2.184 253 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.264 253 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.264 253 G C 0.323 174.524 174.900 -1.166 0.000 0.975 253 G CA 0.561 44.455 45.100 -2.010 0.000 0.642 253 G HN 0.524 nan 8.290 nan 0.000 0.536 254 K N 0.000 119.994 120.400 -0.677 0.000 2.780 254 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 254 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 254 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543