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 3hjm_1_D DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.057 177.300 -0.405 0.000 1.155 2 P CA 0.000 62.862 63.100 -0.397 0.000 0.800 2 P CB 0.000 31.577 31.700 -0.205 0.000 0.726 3 Y N -0.005 120.255 120.300 -0.066 0.000 2.360 3 Y HA 0.736 5.286 4.550 -0.000 0.000 0.337 3 Y C 0.602 176.411 175.900 -0.151 0.000 1.039 3 Y CA -0.441 57.538 58.100 -0.201 0.000 1.109 3 Y CB 2.250 40.685 38.460 -0.041 0.000 1.201 3 Y HN 0.138 nan 8.280 nan 0.000 0.458 4 T N 2.527 116.958 114.554 -0.206 0.000 2.928 4 T HA 0.479 4.828 4.350 -0.000 0.000 0.296 4 T C -1.049 173.589 174.700 -0.105 0.000 1.000 4 T CA -0.712 61.344 62.100 -0.075 0.000 0.989 4 T CB 1.279 70.099 68.868 -0.080 0.000 1.005 4 T HN 0.292 nan 8.240 nan 0.000 0.442 5 V N 3.712 123.724 119.914 0.164 0.000 2.350 5 V HA 0.401 4.521 4.120 -0.000 0.000 0.276 5 V C -0.075 176.110 176.094 0.151 0.000 1.028 5 V CA -0.706 61.724 62.300 0.217 0.000 0.860 5 V CB 1.390 33.375 31.823 0.270 0.000 0.990 5 V HN 0.755 nan 8.190 nan 0.000 0.453 6 V N 6.424 126.396 119.914 0.097 0.000 2.333 6 V HA 0.562 4.682 4.120 -0.000 0.000 0.274 6 V C -0.658 175.476 176.094 0.066 0.000 1.028 6 V CA -0.458 61.880 62.300 0.062 0.000 0.851 6 V CB 0.767 32.608 31.823 0.030 0.000 1.000 6 V HN 0.769 nan 8.190 nan 0.000 0.456 7 Y N 4.333 124.518 120.300 -0.192 0.000 2.689 7 Y HA 0.639 5.189 4.550 -0.000 0.000 0.333 7 Y C -0.607 175.064 175.900 -0.381 0.000 1.208 7 Y CA -2.098 55.781 58.100 -0.369 0.000 1.055 7 Y CB 1.480 39.856 38.460 -0.140 0.000 1.304 7 Y HN 0.490 nan 8.280 nan 0.000 0.455 8 F N 3.487 123.032 119.950 -0.675 0.000 2.485 8 F HA 0.305 4.832 4.527 -0.000 0.000 0.327 8 F C -1.643 173.977 175.800 -0.299 0.000 1.203 8 F CA -1.821 55.863 58.000 -0.527 0.000 1.295 8 F CB -0.224 38.353 39.000 -0.705 0.000 1.191 8 F HN 0.203 nan 8.300 nan 0.000 0.588 9 P HA 0.138 nan 4.420 nan 0.000 0.220 9 P C -0.878 176.436 177.300 0.024 0.000 1.806 9 P CA 0.212 63.337 63.100 0.041 0.000 0.976 9 P CB -0.226 31.494 31.700 0.032 0.000 1.952 10 V N -1.525 118.417 119.914 0.047 0.000 3.102 10 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 10 V C 1.365 177.583 176.094 0.207 0.000 1.135 10 V CA -1.201 61.140 62.300 0.068 0.000 1.022 10 V CB 2.456 34.288 31.823 0.014 0.000 1.056 10 V HN -0.066 nan 8.190 nan 0.000 0.436 11 R N 1.319 121.896 120.500 0.130 0.000 2.065 11 R HA 0.292 4.631 4.340 -0.000 0.000 0.224 11 R C 1.613 178.064 176.300 0.252 0.000 1.161 11 R CA 1.504 57.684 56.100 0.134 0.000 0.923 11 R CB -0.883 29.405 30.300 -0.019 0.000 0.822 11 R HN 1.468 nan 8.270 nan 0.000 0.437 12 G N 0.791 109.727 108.800 0.227 0.000 2.611 12 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.301 12 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.301 12 G C 0.422 175.412 174.900 0.150 0.000 1.233 12 G CA 0.699 45.968 45.100 0.283 0.000 0.993 12 G HN 0.418 nan 8.290 nan 0.000 0.553 13 R N -0.663 119.893 120.500 0.093 0.000 2.313 13 R HA 0.227 4.567 4.340 -0.000 0.000 0.199 13 R C 1.685 177.802 176.300 -0.306 0.000 0.958 13 R CA 0.777 56.820 56.100 -0.094 0.000 1.047 13 R CB -0.312 29.953 30.300 -0.059 0.000 0.955 13 R HN 0.395 nan 8.270 nan 0.000 0.481 14 C N -0.886 118.187 119.300 -0.377 0.000 3.228 14 C HA 0.309 4.769 4.460 -0.000 0.000 0.290 14 C C 2.368 177.294 174.990 -0.108 0.000 1.301 14 C CA -0.243 58.568 59.018 -0.344 0.000 1.703 14 C CB 0.145 27.602 27.740 -0.472 0.000 2.141 14 C HN 0.531 nan 8.230 nan 0.000 0.656 15 A N 1.361 124.188 122.820 0.012 0.000 1.858 15 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 15 A C 2.379 180.020 177.584 0.094 0.000 1.190 15 A CA 2.114 54.239 52.037 0.147 0.000 0.617 15 A CB -0.974 18.139 19.000 0.189 0.000 0.827 15 A HN 0.535 nan 8.150 nan 0.000 0.443 16 A N 0.315 123.149 122.820 0.022 0.000 1.892 16 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 16 A C 2.163 179.653 177.584 -0.156 0.000 1.188 16 A CA 2.036 54.070 52.037 -0.005 0.000 0.631 16 A CB -0.932 18.074 19.000 0.011 0.000 0.822 16 A HN 1.153 nan 8.150 nan 0.000 0.447 17 L N -2.136 118.933 121.223 -0.257 0.000 2.141 17 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 17 L C 2.171 178.664 176.870 -0.629 0.000 1.094 17 L CA 1.938 56.508 54.840 -0.450 0.000 0.763 17 L CB -0.610 41.144 42.059 -0.509 0.000 0.908 17 L HN 0.182 nan 8.230 nan 0.000 0.437 18 R N -0.231 119.951 120.500 -0.530 0.000 2.066 18 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 18 R C 2.337 178.125 176.300 -0.854 0.000 1.131 18 R CA 1.957 57.614 56.100 -0.739 0.000 0.955 18 R CB -0.488 29.747 30.300 -0.107 0.000 0.851 18 R HN 0.381 nan 8.270 nan 0.000 0.432 19 M N 0.518 119.830 119.600 -0.480 0.000 2.106 19 M HA -0.245 4.235 4.480 -0.000 0.000 0.259 19 M C 2.407 178.306 176.300 -0.669 0.000 1.068 19 M CA 1.681 56.746 55.300 -0.391 0.000 1.100 19 M CB -0.449 32.151 32.600 -0.001 0.000 1.351 19 M HN 0.259 nan 8.290 nan 0.000 0.404 20 L N 0.507 121.136 121.223 -0.991 0.000 1.994 20 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 20 L C 2.271 178.633 176.870 -0.847 0.000 1.071 20 L CA 1.371 55.343 54.840 -1.446 0.000 0.745 20 L CB -0.210 41.172 42.059 -1.129 0.000 0.892 20 L HN 0.246 nan 8.230 nan 0.000 0.431 21 L N -0.254 120.493 121.223 -0.794 0.000 2.046 21 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 21 L C 2.833 179.502 176.870 -0.335 0.000 1.077 21 L CA 1.181 55.641 54.840 -0.633 0.000 0.747 21 L CB -0.861 40.584 42.059 -1.023 0.000 0.896 21 L HN 0.384 nan 8.230 nan 0.000 0.432 22 A N -0.082 122.490 122.820 -0.414 0.000 1.858 22 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 22 A C 2.008 179.530 177.584 -0.102 0.000 1.190 22 A CA 2.170 54.111 52.037 -0.160 0.000 0.617 22 A CB -0.743 17.942 19.000 -0.526 0.000 0.827 22 A HN 0.401 nan 8.150 nan 0.000 0.443 23 D N -0.999 119.300 120.400 -0.169 0.000 2.178 23 D HA -0.112 4.527 4.640 -0.000 0.000 0.201 23 D C 1.759 178.047 176.300 -0.020 0.000 0.980 23 D CA 1.008 54.989 54.000 -0.032 0.000 0.842 23 D CB -0.010 40.851 40.800 0.101 0.000 0.948 23 D HN 0.336 nan 8.370 nan 0.000 0.472 24 Q N -0.722 119.022 119.800 -0.093 0.000 2.403 24 Q HA 0.204 4.544 4.340 -0.000 0.000 0.203 24 Q C 1.185 177.183 176.000 -0.003 0.000 0.932 24 Q CA 0.639 56.413 55.803 -0.049 0.000 0.945 24 Q CB 0.565 29.240 28.738 -0.105 0.000 1.045 24 Q HN 0.362 nan 8.270 nan 0.000 0.511 25 G N 1.646 110.456 108.800 0.016 0.000 2.221 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 25 G C -0.030 174.924 174.900 0.089 0.000 1.041 25 G CA 0.078 45.211 45.100 0.054 0.000 0.807 25 G HN 0.180 nan 8.290 nan 0.000 0.502 26 Q N 0.284 120.154 119.800 0.116 0.000 2.230 26 Q HA 0.600 4.940 4.340 -0.000 0.000 0.248 26 Q C 0.560 176.762 176.000 0.336 0.000 0.915 26 Q CA 0.160 56.093 55.803 0.216 0.000 0.900 26 Q CB 1.699 30.554 28.738 0.196 0.000 1.229 26 Q HN 0.664 nan 8.270 nan 0.000 0.439 27 S N 0.839 116.734 115.700 0.325 0.000 2.608 27 S HA 0.796 5.266 4.470 -0.000 0.000 0.291 27 S C -0.691 174.212 174.600 0.504 0.000 1.146 27 S CA -0.870 57.510 58.200 0.300 0.000 1.043 27 S CB 0.905 64.165 63.200 0.100 0.000 1.037 27 S HN 0.654 nan 8.310 nan 0.000 0.520 28 W N 0.506 121.868 121.300 0.103 0.000 3.118 28 W HA 0.735 5.395 4.660 -0.000 0.000 0.328 28 W C -1.267 175.290 176.519 0.064 0.000 1.239 28 W CA -1.136 56.279 57.345 0.117 0.000 1.176 28 W CB 1.023 30.562 29.460 0.133 0.000 1.433 28 W HN 0.733 nan 8.180 nan 0.000 0.562 29 K N 1.817 122.319 120.400 0.169 0.000 2.172 29 K HA 0.273 4.593 4.320 -0.000 0.000 0.276 29 K C -0.388 176.309 176.600 0.162 0.000 1.013 29 K CA -0.223 56.093 56.287 0.049 0.000 0.913 29 K CB 1.083 33.602 32.500 0.033 0.000 1.055 29 K HN 0.422 nan 8.250 nan 0.000 0.461 30 E N 3.095 123.345 120.200 0.084 0.000 2.197 30 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 30 E C -0.829 175.831 176.600 0.099 0.000 0.995 30 E CA -0.443 56.053 56.400 0.161 0.000 0.808 30 E CB 1.584 31.369 29.700 0.142 0.000 1.093 30 E HN 0.511 nan 8.360 nan 0.000 0.394 31 E N 2.174 122.434 120.200 0.101 0.000 2.114 31 E HA 0.243 4.593 4.350 -0.000 0.000 0.266 31 E C -0.573 176.065 176.600 0.063 0.000 0.896 31 E CA -0.712 55.727 56.400 0.065 0.000 0.750 31 E CB 1.833 31.562 29.700 0.049 0.000 1.121 31 E HN 0.139 nan 8.360 nan 0.000 0.413 32 V N 3.513 123.462 119.914 0.057 0.000 2.488 32 V HA 0.134 4.254 4.120 -0.000 0.000 0.277 32 V C 0.331 176.448 176.094 0.037 0.000 1.046 32 V CA -0.545 61.785 62.300 0.049 0.000 0.986 32 V CB 1.352 33.209 31.823 0.055 0.000 0.989 32 V HN 0.323 nan 8.190 nan 0.000 0.475 33 V N 5.121 125.038 119.914 0.005 0.000 2.370 33 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 33 V C 0.601 176.780 176.094 0.143 0.000 1.029 33 V CA -0.477 61.852 62.300 0.048 0.000 0.870 33 V CB 1.611 33.398 31.823 -0.059 0.000 0.984 33 V HN 1.042 nan 8.190 nan 0.000 0.451 34 T N 1.758 116.405 114.554 0.155 0.000 2.874 34 T HA 0.378 4.728 4.350 -0.000 0.000 0.281 34 T C 1.311 176.132 174.700 0.202 0.000 0.994 34 T CA -0.536 61.651 62.100 0.145 0.000 1.015 34 T CB 1.589 70.516 68.868 0.098 0.000 1.028 34 T HN 0.138 nan 8.240 nan 0.000 0.523 35 V N 0.900 120.896 119.914 0.137 0.000 2.282 35 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 35 V C 2.832 179.020 176.094 0.157 0.000 1.057 35 V CA 2.508 64.889 62.300 0.135 0.000 1.032 35 V CB -1.003 30.854 31.823 0.056 0.000 0.645 35 V HN 1.083 nan 8.190 nan 0.000 0.447 36 E N -0.279 119.990 120.200 0.114 0.000 2.058 36 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 36 E C 2.189 178.859 176.600 0.117 0.000 0.997 36 E CA 1.943 58.399 56.400 0.093 0.000 0.801 36 E CB -0.148 29.591 29.700 0.065 0.000 0.746 36 E HN 0.660 nan 8.360 nan 0.000 0.450 37 T N 0.265 114.913 114.554 0.157 0.000 2.821 37 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 37 T C 1.238 176.082 174.700 0.240 0.000 1.046 37 T CA 1.012 63.214 62.100 0.170 0.000 1.139 37 T CB -0.385 68.588 68.868 0.174 0.000 0.871 37 T HN 0.418 nan 8.240 nan 0.000 0.454 38 W N 1.641 123.007 121.300 0.111 0.000 2.409 38 W HA -0.086 4.574 4.660 -0.000 0.000 0.299 38 W C 2.033 178.607 176.519 0.090 0.000 1.203 38 W CA 0.591 58.024 57.345 0.147 0.000 1.298 38 W CB -0.011 29.615 29.460 0.278 0.000 1.127 38 W HN 0.190 nan 8.180 nan 0.000 0.528 39 Q N 0.420 120.288 119.800 0.113 0.000 2.170 39 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 39 Q C 1.906 177.868 176.000 -0.064 0.000 0.976 39 Q CA 1.282 57.081 55.803 -0.007 0.000 0.858 39 Q CB -0.783 27.980 28.738 0.042 0.000 0.907 39 Q HN 0.420 nan 8.270 nan 0.000 0.433 40 E N -0.044 120.136 120.200 -0.033 0.000 2.171 40 E HA -0.192 4.157 4.350 -0.000 0.000 0.197 40 E C 1.079 177.621 176.600 -0.097 0.000 0.997 40 E CA 1.461 57.836 56.400 -0.043 0.000 0.810 40 E CB 0.001 29.697 29.700 -0.007 0.000 0.738 40 E HN 0.489 nan 8.360 nan 0.000 0.467 41 G N -0.105 108.585 108.800 -0.184 0.000 2.258 41 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.233 41 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.233 41 G C 1.247 176.014 174.900 -0.222 0.000 1.006 41 G CA 1.317 46.266 45.100 -0.252 0.000 0.620 41 G HN 0.521 nan 8.290 nan 0.000 0.511 42 S N 0.057 115.678 115.700 -0.133 0.000 2.395 42 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 42 S C 2.329 176.890 174.600 -0.066 0.000 1.027 42 S CA 1.764 59.913 58.200 -0.085 0.000 0.965 42 S CB -0.058 63.117 63.200 -0.041 0.000 0.812 42 S HN 1.125 nan 8.310 nan 0.000 0.482 43 L N 2.184 123.382 121.223 -0.042 0.000 1.994 43 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 43 L C 2.544 179.420 176.870 0.011 0.000 1.071 43 L CA 2.332 57.204 54.840 0.053 0.000 0.745 43 L CB -1.023 41.158 42.059 0.202 0.000 0.892 43 L HN 0.418 nan 8.230 nan 0.000 0.431 44 K N -0.553 119.657 120.400 -0.317 0.000 2.059 44 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 44 K C 1.945 178.444 176.600 -0.169 0.000 1.050 44 K CA 1.866 57.856 56.287 -0.495 0.000 0.927 44 K CB -0.402 31.384 32.500 -1.191 0.000 0.714 44 K HN 0.476 nan 8.250 nan 0.000 0.447 45 A N 0.685 123.404 122.820 -0.169 0.000 1.972 45 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 45 A C 2.045 179.588 177.584 -0.069 0.000 1.169 45 A CA 2.117 54.093 52.037 -0.102 0.000 0.635 45 A CB -0.602 18.343 19.000 -0.093 0.000 0.810 45 A HN 0.606 nan 8.150 nan 0.000 0.446 46 S N -1.810 113.867 115.700 -0.039 0.000 2.527 46 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 46 S C 0.624 175.206 174.600 -0.030 0.000 0.985 46 S CA 0.195 58.388 58.200 -0.011 0.000 0.921 46 S CB -1.041 62.180 63.200 0.035 0.000 0.772 46 S HN 0.432 nan 8.310 nan 0.000 0.529 47 C N 2.652 121.921 119.300 -0.051 0.000 2.514 47 C HA 0.392 4.851 4.460 -0.000 0.000 0.392 47 C C 1.859 176.516 174.990 -0.554 0.000 1.294 47 C CA -0.794 58.058 59.018 -0.275 0.000 1.957 47 C CB -0.002 27.766 27.740 0.047 0.000 2.541 47 C HN 0.616 nan 8.230 nan 0.000 0.569 48 L N 3.612 124.133 121.223 -1.171 0.000 2.034 48 L HA -0.189 4.151 4.340 -0.000 0.000 0.217 48 L C 1.278 177.721 176.870 -0.710 0.000 1.077 48 L CA 2.354 56.642 54.840 -0.920 0.000 0.769 48 L CB -0.514 40.881 42.059 -1.106 0.000 0.890 48 L HN 0.801 nan 8.230 nan 0.000 0.435 49 Y N -0.593 119.550 120.300 -0.260 0.000 2.681 49 Y HA 0.511 5.060 4.550 -0.000 0.000 0.267 49 Y C 1.559 177.462 175.900 0.006 0.000 1.166 49 Y CA -0.252 57.804 58.100 -0.074 0.000 1.209 49 Y CB -0.132 38.322 38.460 -0.011 0.000 1.161 49 Y HN 0.219 nan 8.280 nan 0.000 0.534 50 G N 0.522 109.377 108.800 0.091 0.000 2.160 50 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 50 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 50 G C -0.085 175.063 174.900 0.413 0.000 1.008 50 G CA 0.076 45.285 45.100 0.182 0.000 0.724 50 G HN 0.429 nan 8.290 nan 0.000 0.514 51 Q N -1.279 118.755 119.800 0.391 0.000 2.421 51 Q HA 0.771 5.111 4.340 -0.000 0.000 0.280 51 Q C -0.130 176.084 176.000 0.357 0.000 1.085 51 Q CA -0.924 55.130 55.803 0.417 0.000 0.807 51 Q CB 2.154 31.086 28.738 0.323 0.000 1.405 51 Q HN 0.246 nan 8.270 nan 0.000 0.419 52 L N 2.069 123.399 121.223 0.179 0.000 2.334 52 L HA 0.624 4.964 4.340 -0.000 0.000 0.270 52 L C -2.087 174.924 176.870 0.235 0.000 1.018 52 L CA -2.147 52.750 54.840 0.095 0.000 0.811 52 L CB 1.309 43.119 42.059 -0.415 0.000 1.271 52 L HN 0.435 nan 8.230 nan 0.000 0.443 53 P HA 0.075 nan 4.420 nan 0.000 0.269 53 P C -1.374 175.981 177.300 0.092 0.000 1.215 53 P CA -0.272 62.845 63.100 0.028 0.000 0.780 53 P CB 1.004 32.583 31.700 -0.202 0.000 0.898 54 K N 1.796 122.219 120.400 0.038 0.000 2.259 54 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 54 K C -1.833 174.745 176.600 -0.036 0.000 0.936 54 K CA -0.703 55.507 56.287 -0.128 0.000 0.810 54 K CB 1.042 33.496 32.500 -0.076 0.000 1.143 54 K HN 0.333 nan 8.250 nan 0.000 0.427 55 F N 2.427 122.196 119.950 -0.303 0.000 2.556 55 F HA 0.335 4.862 4.527 -0.000 0.000 0.314 55 F C -1.119 174.582 175.800 -0.164 0.000 1.106 55 F CA -0.485 57.404 58.000 -0.184 0.000 0.911 55 F CB 2.294 41.188 39.000 -0.177 0.000 1.190 55 F HN 0.551 nan 8.300 nan 0.000 0.448 56 Q N 3.790 123.217 119.800 -0.622 0.000 2.340 56 Q HA 0.346 4.686 4.340 -0.000 0.000 0.268 56 Q C -1.982 173.687 176.000 -0.553 0.000 1.031 56 Q CA -0.450 55.091 55.803 -0.437 0.000 0.804 56 Q CB 1.580 30.159 28.738 -0.265 0.000 1.286 56 Q HN 0.552 nan 8.270 nan 0.000 0.448 57 D N 3.457 123.705 120.400 -0.252 0.000 2.375 57 D HA 0.468 5.108 4.640 -0.000 0.000 0.259 57 D C 0.587 176.831 176.300 -0.095 0.000 1.235 57 D CA 0.741 54.685 54.000 -0.093 0.000 0.924 57 D CB 0.412 41.372 40.800 0.266 0.000 1.143 57 D HN 0.717 nan 8.370 nan 0.000 0.529 58 G N 4.474 113.182 108.800 -0.153 0.000 2.629 58 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.313 58 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.313 58 G C 0.716 175.564 174.900 -0.086 0.000 1.217 58 G CA 0.567 45.600 45.100 -0.111 0.000 0.994 58 G HN 0.535 nan 8.290 nan 0.000 0.549 59 D N 0.567 120.932 120.400 -0.059 0.000 2.340 59 D HA 0.199 4.839 4.640 -0.000 0.000 0.220 59 D C 1.008 177.280 176.300 -0.047 0.000 1.039 59 D CA 0.220 54.191 54.000 -0.047 0.000 0.866 59 D CB 0.238 41.019 40.800 -0.032 0.000 0.913 59 D HN 0.270 nan 8.370 nan 0.000 0.523 60 L N 1.178 122.368 121.223 -0.055 0.000 2.312 60 L HA 0.284 4.624 4.340 -0.000 0.000 0.281 60 L C -0.344 176.468 176.870 -0.097 0.000 1.070 60 L CA 0.189 54.989 54.840 -0.067 0.000 0.805 60 L CB 1.518 43.532 42.059 -0.076 0.000 1.174 60 L HN -0.291 nan 8.230 nan 0.000 0.434 61 T N 6.199 120.696 114.554 -0.095 0.000 2.829 61 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 61 T C -0.457 174.140 174.700 -0.172 0.000 0.999 61 T CA -0.406 61.605 62.100 -0.148 0.000 0.983 61 T CB 1.099 69.889 68.868 -0.130 0.000 0.968 61 T HN 0.467 nan 8.240 nan 0.000 0.446 62 L N 2.392 123.469 121.223 -0.243 0.000 2.354 62 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 62 L C -1.303 175.296 176.870 -0.452 0.000 1.008 62 L CA -1.168 53.549 54.840 -0.206 0.000 0.819 62 L CB 1.807 43.819 42.059 -0.078 0.000 1.339 62 L HN 0.629 nan 8.230 nan 0.000 0.420 63 Y N -0.154 120.183 120.300 0.060 0.000 2.602 63 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 63 Y C -0.723 175.241 175.900 0.106 0.000 1.029 63 Y CA -0.831 57.326 58.100 0.095 0.000 1.080 63 Y CB 1.701 40.230 38.460 0.116 0.000 1.284 63 Y HN 0.427 nan 8.280 nan 0.000 0.485 64 Q N 0.033 119.990 119.800 0.262 0.000 2.375 64 Q HA -0.117 4.223 4.340 -0.000 0.000 0.245 64 Q C 0.602 176.611 176.000 0.014 0.000 1.129 64 Q CA 0.564 56.456 55.803 0.147 0.000 0.513 64 Q CB -0.990 27.843 28.738 0.159 0.000 0.631 64 Q HN 1.002 nan 8.270 nan 0.000 0.320 65 S N 1.127 116.810 115.700 -0.029 0.000 2.423 65 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 65 S C 1.090 175.604 174.600 -0.144 0.000 1.014 65 S CA 1.589 59.713 58.200 -0.127 0.000 0.965 65 S CB -0.034 63.088 63.200 -0.131 0.000 0.785 65 S HN 0.635 nan 8.310 nan 0.000 0.495 66 N N 0.977 119.628 118.700 -0.081 0.000 2.331 66 N HA 0.017 4.757 4.740 -0.000 0.000 0.180 66 N C 1.538 176.963 175.510 -0.142 0.000 1.019 66 N CA 1.312 54.310 53.050 -0.087 0.000 0.881 66 N CB -0.300 38.179 38.487 -0.013 0.000 0.972 66 N HN 0.364 nan 8.380 nan 0.000 0.435 67 T N 0.939 115.436 114.554 -0.095 0.000 2.737 67 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 67 T C 1.878 176.479 174.700 -0.164 0.000 1.038 67 T CA 0.826 62.871 62.100 -0.091 0.000 1.144 67 T CB -0.165 68.700 68.868 -0.006 0.000 0.866 67 T HN 0.157 nan 8.240 nan 0.000 0.434 68 I N 0.718 121.145 120.570 -0.238 0.000 2.226 68 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 68 I C 2.288 178.137 176.117 -0.446 0.000 1.100 68 I CA 1.069 62.126 61.300 -0.406 0.000 1.374 68 I CB -0.448 37.152 38.000 -0.666 0.000 1.057 68 I HN 0.180 nan 8.210 nan 0.000 0.413 69 L N 0.229 121.190 121.223 -0.436 0.000 1.990 69 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 69 L C 2.859 179.233 176.870 -0.828 0.000 1.072 69 L CA 1.675 56.221 54.840 -0.490 0.000 0.755 69 L CB -0.596 41.280 42.059 -0.305 0.000 0.889 69 L HN 0.196 nan 8.230 nan 0.000 0.432 70 R N -1.374 118.570 120.500 -0.927 0.000 2.081 70 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 70 R C 2.294 178.383 176.300 -0.353 0.000 1.131 70 R CA 1.516 57.041 56.100 -0.959 0.000 0.960 70 R CB -0.585 29.434 30.300 -0.468 0.000 0.856 70 R HN 0.400 nan 8.270 nan 0.000 0.436 71 H N 1.171 120.066 119.070 -0.292 0.000 2.290 71 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 71 H C 1.917 177.165 175.328 -0.133 0.000 1.087 71 H CA 1.870 57.830 56.048 -0.146 0.000 1.291 71 H CB -0.279 29.417 29.762 -0.110 0.000 1.369 71 H HN 0.051 nan 8.280 nan 0.000 0.492 72 L N -0.634 120.388 121.223 -0.335 0.000 2.083 72 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 72 L C 2.873 179.607 176.870 -0.227 0.000 1.083 72 L CA 1.062 55.696 54.840 -0.343 0.000 0.752 72 L CB -0.841 40.977 42.059 -0.401 0.000 0.899 72 L HN 0.510 nan 8.230 nan 0.000 0.433 73 G N -0.277 108.389 108.800 -0.223 0.000 2.440 73 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.218 73 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.218 73 G C 1.778 176.771 174.900 0.154 0.000 1.154 73 G CA 0.738 45.839 45.100 0.001 0.000 0.767 73 G HN 0.249 nan 8.290 nan 0.000 0.552 74 R N 0.065 120.650 120.500 0.142 0.000 2.073 74 R HA -0.062 4.277 4.340 -0.000 0.000 0.229 74 R C 2.935 179.239 176.300 0.007 0.000 1.120 74 R CA 1.909 58.097 56.100 0.146 0.000 0.967 74 R CB -0.340 30.011 30.300 0.086 0.000 0.862 74 R HN 0.501 nan 8.270 nan 0.000 0.436 75 T N -1.838 112.648 114.554 -0.114 0.000 3.014 75 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 75 T C 1.657 176.329 174.700 -0.046 0.000 1.078 75 T CA 0.602 62.634 62.100 -0.113 0.000 1.135 75 T CB 0.069 68.800 68.868 -0.228 0.000 0.895 75 T HN 0.177 nan 8.240 nan 0.000 0.480 76 L N 0.513 121.711 121.223 -0.042 0.000 2.640 76 L HA 0.455 4.795 4.340 -0.000 0.000 0.230 76 L C 1.519 178.395 176.870 0.009 0.000 1.123 76 L CA 0.111 54.942 54.840 -0.015 0.000 0.900 76 L CB -0.075 41.960 42.059 -0.040 0.000 1.146 76 L HN 0.534 nan 8.230 nan 0.000 0.484 77 G N 1.527 110.348 108.800 0.035 0.000 2.291 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.271 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.271 77 G C 0.020 174.956 174.900 0.060 0.000 1.099 77 G CA -0.159 44.972 45.100 0.052 0.000 0.919 77 G HN 0.295 nan 8.290 nan 0.000 0.496 78 L N -0.776 120.510 121.223 0.106 0.000 3.096 78 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 78 L C 0.276 177.243 176.870 0.161 0.000 1.311 78 L CA -0.624 54.268 54.840 0.087 0.000 0.943 78 L CB 0.346 42.461 42.059 0.094 0.000 1.348 78 L HN 0.198 nan 8.230 nan 0.000 0.562 79 Y N 0.865 121.208 120.300 0.072 0.000 2.777 79 Y HA 0.492 5.042 4.550 -0.000 0.000 0.248 79 Y C 0.889 176.804 175.900 0.025 0.000 1.127 79 Y CA -0.348 57.820 58.100 0.114 0.000 1.149 79 Y CB 0.806 39.370 38.460 0.174 0.000 1.230 79 Y HN 0.350 nan 8.280 nan 0.000 0.586 80 G N 1.550 110.434 108.800 0.140 0.000 2.796 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.571 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.571 80 G C 0.745 175.679 174.900 0.057 0.000 1.370 80 G CA -0.034 45.110 45.100 0.073 0.000 0.856 80 G HN 0.446 nan 8.290 nan 0.000 0.538 81 K N -0.318 120.102 120.400 0.033 0.000 2.323 81 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 81 K C 0.569 177.178 176.600 0.015 0.000 1.043 81 K CA 1.637 57.937 56.287 0.022 0.000 0.997 81 K CB 0.179 32.689 32.500 0.017 0.000 0.807 81 K HN 0.889 nan 8.250 nan 0.000 0.497 82 D N -1.204 119.205 120.400 0.015 0.000 2.768 82 D HA 0.003 4.642 4.640 -0.000 0.000 0.327 82 D C 0.392 176.690 176.300 -0.003 0.000 1.302 82 D CA -0.738 53.262 54.000 0.001 0.000 0.897 82 D CB 0.569 41.370 40.800 0.002 0.000 1.420 82 D HN -0.114 nan 8.370 nan 0.000 0.494 83 Q N -0.814 118.977 119.800 -0.015 0.000 2.096 83 Q HA -0.183 4.156 4.340 -0.000 0.000 0.204 83 Q C 1.814 177.815 176.000 0.002 0.000 0.982 83 Q CA 1.830 57.622 55.803 -0.019 0.000 0.850 83 Q CB -0.071 28.654 28.738 -0.021 0.000 0.901 83 Q HN 0.461 nan 8.270 nan 0.000 0.422 84 Q N 0.167 119.972 119.800 0.007 0.000 2.079 84 Q HA -0.167 4.172 4.340 -0.000 0.000 0.200 84 Q C 1.909 177.923 176.000 0.024 0.000 0.974 84 Q CA 1.046 56.856 55.803 0.013 0.000 0.840 84 Q CB 0.036 28.779 28.738 0.008 0.000 0.898 84 Q HN 0.468 nan 8.270 nan 0.000 0.430 85 E N 0.668 120.884 120.200 0.028 0.000 2.106 85 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 85 E C 2.015 178.662 176.600 0.080 0.000 0.984 85 E CA 0.841 57.266 56.400 0.041 0.000 0.806 85 E CB -0.107 29.615 29.700 0.037 0.000 0.750 85 E HN 0.301 nan 8.360 nan 0.000 0.458 86 A N 1.823 124.703 122.820 0.100 0.000 1.908 86 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 86 A C 2.443 180.150 177.584 0.205 0.000 1.181 86 A CA 1.876 54.029 52.037 0.194 0.000 0.627 86 A CB -0.632 18.357 19.000 -0.019 0.000 0.818 86 A HN 0.294 nan 8.150 nan 0.000 0.445 87 A N -0.369 122.511 122.820 0.101 0.000 1.933 87 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 87 A C 2.153 179.782 177.584 0.075 0.000 1.175 87 A CA 1.520 53.609 52.037 0.087 0.000 0.628 87 A CB -0.565 18.462 19.000 0.045 0.000 0.814 87 A HN 0.491 nan 8.150 nan 0.000 0.444 88 L N -0.715 120.539 121.223 0.052 0.000 2.109 88 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 88 L C 2.468 179.339 176.870 0.002 0.000 1.086 88 L CA 0.722 55.574 54.840 0.020 0.000 0.760 88 L CB -0.627 41.436 42.059 0.006 0.000 0.910 88 L HN 0.212 nan 8.230 nan 0.000 0.437 89 V N -0.054 119.859 119.914 -0.001 0.000 2.287 89 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 89 V C 2.193 178.223 176.094 -0.108 0.000 1.053 89 V CA 2.019 64.236 62.300 -0.138 0.000 1.027 89 V CB -0.513 31.187 31.823 -0.205 0.000 0.646 89 V HN 0.429 nan 8.190 nan 0.000 0.447 90 D N -0.681 119.777 120.400 0.097 0.000 2.123 90 D HA -0.224 4.415 4.640 -0.000 0.000 0.196 90 D C 2.056 178.410 176.300 0.091 0.000 0.992 90 D CA 1.749 55.850 54.000 0.169 0.000 0.833 90 D CB -0.245 40.691 40.800 0.228 0.000 0.954 90 D HN 0.420 nan 8.370 nan 0.000 0.455 91 M N 0.107 119.741 119.600 0.057 0.000 2.175 91 M HA -0.144 4.335 4.480 -0.000 0.000 0.264 91 M C 1.914 178.239 176.300 0.041 0.000 1.063 91 M CA 1.046 56.368 55.300 0.037 0.000 1.119 91 M CB 0.156 32.764 32.600 0.013 0.000 1.377 91 M HN -0.156 nan 8.290 nan 0.000 0.415 92 V N 0.964 120.897 119.914 0.032 0.000 2.307 92 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 92 V C 2.009 178.166 176.094 0.104 0.000 1.045 92 V CA 2.249 64.606 62.300 0.095 0.000 1.024 92 V CB -1.105 30.734 31.823 0.027 0.000 0.651 92 V HN 0.570 nan 8.190 nan 0.000 0.449 93 N N 0.341 119.054 118.700 0.021 0.000 2.084 93 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 93 N C 1.479 177.050 175.510 0.102 0.000 1.030 93 N CA 1.627 54.712 53.050 0.059 0.000 0.849 93 N CB -0.209 38.364 38.487 0.143 0.000 1.012 93 N HN 0.443 nan 8.380 nan 0.000 0.423 94 D N -0.768 119.695 120.400 0.104 0.000 2.149 94 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 94 D C 1.871 178.233 176.300 0.103 0.000 0.990 94 D CA 1.314 55.369 54.000 0.092 0.000 0.839 94 D CB -0.897 39.948 40.800 0.075 0.000 0.948 94 D HN 0.445 nan 8.370 nan 0.000 0.460 95 G N 0.691 109.570 108.800 0.132 0.000 2.440 95 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 95 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 95 G C 1.874 176.967 174.900 0.322 0.000 1.154 95 G CA 0.787 46.010 45.100 0.204 0.000 0.767 95 G HN 0.249 nan 8.290 nan 0.000 0.552 96 V N 0.807 120.862 119.914 0.235 0.000 2.295 96 V HA -0.150 3.969 4.120 -0.000 0.000 0.246 96 V C 2.680 178.813 176.094 0.066 0.000 1.049 96 V CA 2.310 64.630 62.300 0.034 0.000 1.024 96 V CB -0.292 31.465 31.823 -0.110 0.000 0.648 96 V HN 0.484 nan 8.190 nan 0.000 0.447 97 E N 0.820 121.069 120.200 0.082 0.000 2.070 97 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 97 E C 1.788 178.449 176.600 0.101 0.000 1.004 97 E CA 2.059 58.510 56.400 0.084 0.000 0.805 97 E CB -0.457 29.288 29.700 0.075 0.000 0.744 97 E HN 0.602 nan 8.360 nan 0.000 0.451 98 D N -0.378 120.085 120.400 0.105 0.000 2.123 98 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 98 D C 1.902 178.281 176.300 0.131 0.000 0.992 98 D CA 1.106 55.169 54.000 0.104 0.000 0.833 98 D CB -0.369 40.482 40.800 0.084 0.000 0.954 98 D HN 0.230 nan 8.370 nan 0.000 0.455 99 L N 0.800 122.113 121.223 0.149 0.000 2.109 99 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 99 L C 2.247 179.282 176.870 0.276 0.000 1.086 99 L CA 1.348 56.298 54.840 0.183 0.000 0.760 99 L CB -0.412 41.724 42.059 0.129 0.000 0.910 99 L HN -0.148 nan 8.230 nan 0.000 0.437 100 R N -1.270 119.358 120.500 0.212 0.000 2.103 100 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 100 R C 2.303 178.771 176.300 0.279 0.000 1.142 100 R CA 2.144 58.387 56.100 0.239 0.000 0.960 100 R CB -0.639 29.745 30.300 0.139 0.000 0.858 100 R HN 0.521 nan 8.270 nan 0.000 0.439 101 C N 0.464 119.888 119.300 0.208 0.000 2.440 101 C HA -0.015 4.445 4.460 -0.000 0.000 0.278 101 C C 2.379 177.492 174.990 0.206 0.000 1.295 101 C CA 0.742 59.866 59.018 0.177 0.000 1.738 101 C CB -0.594 27.222 27.740 0.127 0.000 1.987 101 C HN 0.520 nan 8.230 nan 0.000 0.492 102 K N -0.254 120.302 120.400 0.260 0.000 2.057 102 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 102 K C 1.954 178.820 176.600 0.444 0.000 1.050 102 K CA 1.603 58.091 56.287 0.335 0.000 0.935 102 K CB -0.432 32.270 32.500 0.338 0.000 0.715 102 K HN 0.628 nan 8.250 nan 0.000 0.439 103 Y N 1.848 122.361 120.300 0.355 0.000 2.128 103 Y HA -0.245 4.304 4.550 -0.000 0.000 0.284 103 Y C 1.851 177.749 175.900 -0.004 0.000 1.154 103 Y CA 1.512 59.678 58.100 0.110 0.000 1.149 103 Y CB -0.201 38.353 38.460 0.157 0.000 0.976 103 Y HN -0.057 nan 8.280 nan 0.000 0.505 104 I N -0.720 119.913 120.570 0.105 0.000 2.226 104 I HA -0.314 3.855 4.170 -0.000 0.000 0.245 104 I C 2.816 178.896 176.117 -0.062 0.000 1.100 104 I CA 1.601 62.896 61.300 -0.008 0.000 1.374 104 I CB -0.683 37.398 38.000 0.135 0.000 1.057 104 I HN 0.305 nan 8.210 nan 0.000 0.413 105 S N 1.221 116.930 115.700 0.014 0.000 2.359 105 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 105 S C 2.096 176.674 174.600 -0.036 0.000 1.035 105 S CA 1.689 59.897 58.200 0.014 0.000 1.018 105 S CB -0.431 62.809 63.200 0.066 0.000 0.876 105 S HN 0.362 nan 8.310 nan 0.000 0.448 106 L N 1.490 122.660 121.223 -0.088 0.000 2.012 106 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 106 L C 2.194 178.979 176.870 -0.141 0.000 1.073 106 L CA 1.766 56.513 54.840 -0.156 0.000 0.748 106 L CB -0.604 41.228 42.059 -0.379 0.000 0.891 106 L HN 0.336 nan 8.230 nan 0.000 0.431 107 I N -0.977 119.435 120.570 -0.263 0.000 2.163 107 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 107 I C 2.476 178.520 176.117 -0.122 0.000 1.085 107 I CA 1.415 62.585 61.300 -0.216 0.000 1.347 107 I CB -0.942 36.787 38.000 -0.452 0.000 1.044 107 I HN 0.163 nan 8.210 nan 0.000 0.408 108 V N 0.463 120.315 119.914 -0.103 0.000 2.446 108 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 108 V C 2.346 178.418 176.094 -0.036 0.000 1.039 108 V CA 2.116 64.376 62.300 -0.066 0.000 1.045 108 V CB -0.607 31.188 31.823 -0.047 0.000 0.681 108 V HN 0.587 nan 8.190 nan 0.000 0.459 109 T N -3.869 110.673 114.554 -0.021 0.000 2.985 109 T HA 0.160 4.510 4.350 -0.000 0.000 0.254 109 T C 0.746 175.450 174.700 0.007 0.000 1.021 109 T CA 0.608 62.706 62.100 -0.004 0.000 0.957 109 T CB -0.002 68.868 68.868 0.004 0.000 1.047 109 T HN 0.336 nan 8.240 nan 0.000 0.511 110 N N -0.052 118.655 118.700 0.012 0.000 2.570 110 N HA 0.213 4.953 4.740 -0.000 0.000 0.261 110 N C -0.273 175.242 175.510 0.008 0.000 1.540 110 N CA -0.467 52.591 53.050 0.014 0.000 0.959 110 N CB -0.234 38.256 38.487 0.005 0.000 1.449 110 N HN 0.218 nan 8.380 nan 0.000 0.519 111 Y N 0.651 120.900 120.300 -0.085 0.000 2.070 111 Y HA -0.093 4.457 4.550 -0.000 0.000 0.280 111 Y C 2.110 177.970 175.900 -0.067 0.000 1.148 111 Y CA 2.417 60.454 58.100 -0.105 0.000 1.125 111 Y CB 0.221 38.609 38.460 -0.119 0.000 0.975 111 Y HN 0.423 nan 8.280 nan 0.000 0.492 112 E N -0.493 119.729 120.200 0.036 0.000 2.046 112 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 112 E C 2.257 178.816 176.600 -0.067 0.000 0.982 112 E CA 0.933 57.323 56.400 -0.017 0.000 0.800 112 E CB -0.307 29.436 29.700 0.071 0.000 0.756 112 E HN 0.513 nan 8.360 nan 0.000 0.449 113 A N 0.510 123.309 122.820 -0.034 0.000 1.898 113 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 113 A C 2.349 179.909 177.584 -0.039 0.000 1.181 113 A CA 1.590 53.611 52.037 -0.027 0.000 0.620 113 A CB -0.936 18.060 19.000 -0.007 0.000 0.819 113 A HN 0.425 nan 8.150 nan 0.000 0.442 114 G N -0.742 108.025 108.800 -0.055 0.000 2.572 114 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 114 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 114 G C 1.489 176.360 174.900 -0.048 0.000 1.133 114 G CA 0.977 46.056 45.100 -0.035 0.000 0.791 114 G HN 0.566 nan 8.290 nan 0.000 0.538 115 K N 1.474 121.776 120.400 -0.164 0.000 2.020 115 K HA -0.198 4.121 4.320 -0.000 0.000 0.212 115 K C 2.317 178.900 176.600 -0.028 0.000 1.050 115 K CA 1.999 58.170 56.287 -0.195 0.000 0.929 115 K CB -0.162 32.105 32.500 -0.388 0.000 0.714 115 K HN 0.381 nan 8.250 nan 0.000 0.443 116 D N 0.191 120.575 120.400 -0.026 0.000 2.178 116 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 116 D C 1.106 177.430 176.300 0.040 0.000 0.980 116 D CA 1.316 55.323 54.000 0.011 0.000 0.842 116 D CB -0.410 40.390 40.800 -0.000 0.000 0.948 116 D HN 0.267 nan 8.370 nan 0.000 0.472 117 D N -0.229 120.199 120.400 0.046 0.000 2.117 117 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 117 D C 1.929 178.280 176.300 0.085 0.000 0.982 117 D CA 0.738 54.771 54.000 0.054 0.000 0.828 117 D CB -0.624 40.205 40.800 0.048 0.000 0.967 117 D HN 0.321 nan 8.370 nan 0.000 0.464 118 Y N 1.432 121.732 120.300 -0.000 0.000 2.181 118 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 118 Y C 2.282 178.216 175.900 0.056 0.000 1.146 118 Y CA 1.059 59.178 58.100 0.031 0.000 1.164 118 Y CB -0.036 38.435 38.460 0.017 0.000 0.982 118 Y HN -0.238 nan 8.280 nan 0.000 0.515 119 V N 0.485 120.547 119.914 0.247 0.000 2.667 119 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 119 V C 2.278 178.427 176.094 0.090 0.000 1.065 119 V CA 1.994 64.403 62.300 0.181 0.000 1.083 119 V CB -0.440 31.466 31.823 0.139 0.000 0.692 119 V HN 0.312 nan 8.190 nan 0.000 0.468 120 K N 0.211 120.645 120.400 0.057 0.000 2.103 120 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 120 K C 2.071 178.675 176.600 0.006 0.000 1.052 120 K CA 1.332 57.636 56.287 0.029 0.000 0.945 120 K CB -0.150 32.363 32.500 0.021 0.000 0.722 120 K HN 0.446 nan 8.250 nan 0.000 0.443 121 A N 0.875 123.676 122.820 -0.033 0.000 2.021 121 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 121 A C 1.855 179.382 177.584 -0.095 0.000 1.163 121 A CA 0.419 52.408 52.037 -0.081 0.000 0.676 121 A CB -0.331 18.583 19.000 -0.142 0.000 0.818 121 A HN 0.298 nan 8.150 nan 0.000 0.453 122 L N 0.750 121.923 121.223 -0.084 0.000 1.997 122 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 122 L C -0.724 176.166 176.870 0.032 0.000 1.074 122 L CA 2.709 57.526 54.840 -0.038 0.000 0.763 122 L CB -1.302 40.822 42.059 0.107 0.000 0.890 122 L HN 0.185 nan 8.230 nan 0.000 0.434 123 P HA -0.095 nan 4.420 nan 0.000 0.216 123 P C 1.590 178.988 177.300 0.163 0.000 1.150 123 P CA 1.761 65.007 63.100 0.244 0.000 0.837 123 P CB -0.390 31.441 31.700 0.218 0.000 0.786 124 G N -0.334 108.502 108.800 0.061 0.000 2.443 124 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 124 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 124 G C 1.512 176.377 174.900 -0.059 0.000 1.131 124 G CA 0.482 45.584 45.100 0.004 0.000 0.775 124 G HN 0.225 nan 8.290 nan 0.000 0.547 125 Q N -0.143 119.614 119.800 -0.073 0.000 2.245 125 Q HA 0.162 4.502 4.340 -0.000 0.000 0.201 125 Q C 2.610 178.561 176.000 -0.081 0.000 0.955 125 Q CA 0.507 56.257 55.803 -0.090 0.000 0.870 125 Q CB -0.114 28.560 28.738 -0.106 0.000 0.945 125 Q HN 0.500 nan 8.270 nan 0.000 0.461 126 L N 0.115 121.255 121.223 -0.137 0.000 2.249 126 L HA -0.008 4.331 4.340 -0.000 0.000 0.207 126 L C 2.464 179.068 176.870 -0.443 0.000 1.090 126 L CA 0.418 55.109 54.840 -0.249 0.000 0.802 126 L CB -0.283 41.491 42.059 -0.475 0.000 0.947 126 L HN 0.114 nan 8.230 nan 0.000 0.453 127 K N 0.663 120.821 120.400 -0.403 0.000 2.077 127 K HA -0.224 4.096 4.320 -0.000 0.000 0.213 127 K C -0.482 175.954 176.600 -0.273 0.000 1.051 127 K CA 1.975 58.095 56.287 -0.278 0.000 0.929 127 K CB -0.866 31.624 32.500 -0.017 0.000 0.715 127 K HN 0.197 nan 8.250 nan 0.000 0.451 128 P HA -0.143 nan 4.420 nan 0.000 0.218 128 P C 0.784 177.771 177.300 -0.521 0.000 1.148 128 P CA 1.310 64.129 63.100 -0.469 0.000 0.822 128 P CB -0.033 31.280 31.700 -0.646 0.000 0.784 129 F N -0.483 119.326 119.950 -0.235 0.000 2.293 129 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 129 F C 2.439 178.078 175.800 -0.267 0.000 1.089 129 F CA 0.851 58.698 58.000 -0.255 0.000 1.377 129 F CB -1.129 37.703 39.000 -0.280 0.000 1.051 129 F HN -0.077 nan 8.300 nan 0.000 0.511 130 E N 0.593 120.712 120.200 -0.136 0.000 2.031 130 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 130 E C 2.082 178.641 176.600 -0.068 0.000 0.994 130 E CA 2.239 58.580 56.400 -0.099 0.000 0.800 130 E CB -0.611 29.048 29.700 -0.069 0.000 0.752 130 E HN 0.221 nan 8.360 nan 0.000 0.447 131 T N 1.015 115.514 114.554 -0.090 0.000 2.684 131 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 131 T C 1.886 176.535 174.700 -0.084 0.000 1.036 131 T CA 1.557 63.611 62.100 -0.077 0.000 1.148 131 T CB -0.366 68.444 68.868 -0.096 0.000 0.863 131 T HN 0.114 nan 8.240 nan 0.000 0.436 132 L N 0.290 121.446 121.223 -0.112 0.000 2.046 132 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 132 L C 2.530 179.351 176.870 -0.082 0.000 1.077 132 L CA 1.129 55.914 54.840 -0.093 0.000 0.747 132 L CB -0.628 41.376 42.059 -0.092 0.000 0.896 132 L HN 0.239 nan 8.230 nan 0.000 0.432 133 L N -0.396 120.764 121.223 -0.105 0.000 2.042 133 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 133 L C 2.865 179.697 176.870 -0.063 0.000 1.076 133 L CA 1.656 56.430 54.840 -0.111 0.000 0.749 133 L CB -0.661 41.304 42.059 -0.158 0.000 0.893 133 L HN 0.441 nan 8.230 nan 0.000 0.432 134 S N -0.846 114.825 115.700 -0.048 0.000 2.419 134 S HA -0.255 4.215 4.470 -0.000 0.000 0.235 134 S C 1.684 176.268 174.600 -0.027 0.000 1.019 134 S CA 1.119 59.301 58.200 -0.029 0.000 0.982 134 S CB -0.325 62.864 63.200 -0.018 0.000 0.789 134 S HN 0.554 nan 8.310 nan 0.000 0.490 135 Q N 0.628 120.408 119.800 -0.033 0.000 2.319 135 Q HA 0.297 4.637 4.340 -0.000 0.000 0.202 135 Q C -0.177 175.811 176.000 -0.021 0.000 0.896 135 Q CA -0.079 55.707 55.803 -0.027 0.000 0.942 135 Q CB 0.109 28.828 28.738 -0.032 0.000 1.083 135 Q HN 0.496 nan 8.270 nan 0.000 0.510 136 N N 1.170 119.856 118.700 -0.023 0.000 2.696 136 N HA 0.037 4.777 4.740 -0.000 0.000 0.246 136 N C -1.076 174.427 175.510 -0.011 0.000 1.057 136 N CA -0.130 52.913 53.050 -0.012 0.000 0.867 136 N CB 0.293 38.776 38.487 -0.007 0.000 1.141 136 N HN 0.016 nan 8.380 nan 0.000 0.517 137 Q N 1.888 121.684 119.800 -0.007 0.000 2.434 137 Q HA -0.225 4.115 4.340 -0.000 0.000 0.299 137 Q C 0.723 176.712 176.000 -0.018 0.000 1.286 137 Q CA 0.857 56.655 55.803 -0.009 0.000 0.872 137 Q CB -2.177 26.558 28.738 -0.006 0.000 1.193 137 Q HN 0.965 nan 8.270 nan 0.000 0.466 138 G N -1.165 107.625 108.800 -0.018 0.000 2.166 138 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 138 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 138 G C 0.803 175.689 174.900 -0.023 0.000 0.986 138 G CA 0.847 45.936 45.100 -0.018 0.000 0.683 138 G HN 1.785 nan 8.290 nan 0.000 0.527 139 G N -1.103 107.677 108.800 -0.033 0.000 2.136 139 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 139 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 139 G C 0.778 175.652 174.900 -0.044 0.000 0.989 139 G CA 1.251 46.325 45.100 -0.042 0.000 0.682 139 G HN 0.947 nan 8.290 nan 0.000 0.522 140 K N -0.178 120.186 120.400 -0.059 0.000 2.393 140 K HA 0.171 4.491 4.320 -0.000 0.000 0.193 140 K C 2.104 178.598 176.600 -0.178 0.000 1.026 140 K CA 1.235 57.470 56.287 -0.086 0.000 1.064 140 K CB 0.308 32.770 32.500 -0.062 0.000 0.833 140 K HN 0.611 nan 8.250 nan 0.000 0.521 141 T N -2.008 112.411 114.554 -0.224 0.000 3.257 141 T HA 0.296 4.645 4.350 -0.000 0.000 0.176 141 T C 0.162 174.376 174.700 -0.809 0.000 0.892 141 T CA -0.329 61.456 62.100 -0.526 0.000 1.147 141 T CB 0.037 68.795 68.868 -0.183 0.000 1.840 141 T HN -0.107 nan 8.240 nan 0.000 0.375 142 F N -0.889 119.101 119.950 0.066 0.000 2.691 142 F HA 0.669 5.196 4.527 -0.001 0.000 0.334 142 F C 0.990 176.807 175.800 0.029 0.000 1.107 142 F CA -1.394 56.673 58.000 0.111 0.000 0.991 142 F CB 0.926 39.941 39.000 0.024 0.000 1.400 142 F HN 0.131 nan 8.300 nan 0.000 0.503 143 I N 0.571 121.264 120.570 0.205 0.000 2.394 143 I HA 0.018 4.188 4.170 -0.000 0.000 0.251 143 I C 0.042 176.160 176.117 0.002 0.000 1.136 143 I CA 1.346 62.629 61.300 -0.028 0.000 1.425 143 I CB 0.015 37.957 38.000 -0.098 0.000 1.079 143 I HN 0.112 nan 8.210 nan 0.000 0.425 144 V N 0.744 120.683 119.914 0.041 0.000 2.577 144 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 144 V C 0.366 176.497 176.094 0.061 0.000 1.042 144 V CA -0.332 61.982 62.300 0.023 0.000 0.872 144 V CB 0.615 32.424 31.823 -0.023 0.000 0.998 144 V HN 0.593 nan 8.190 nan 0.000 0.423 145 G N 5.049 113.887 108.800 0.062 0.000 2.601 145 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.252 145 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.252 145 G C -0.141 174.848 174.900 0.148 0.000 1.294 145 G CA 0.523 45.666 45.100 0.072 0.000 0.912 145 G HN 1.233 nan 8.290 nan 0.000 0.574 146 D N -0.609 119.881 120.400 0.149 0.000 2.650 146 D HA 0.373 5.013 4.640 -0.000 0.000 0.265 146 D C 0.554 177.021 176.300 0.278 0.000 1.339 146 D CA 0.068 54.237 54.000 0.281 0.000 0.816 146 D CB 0.349 41.251 40.800 0.171 0.000 1.091 146 D HN 0.678 nan 8.370 nan 0.000 0.483 147 Q N 0.079 119.863 119.800 -0.027 0.000 2.413 147 Q HA 0.425 4.765 4.340 -0.000 0.000 0.276 147 Q C -0.631 174.761 176.000 -1.013 0.000 1.099 147 Q CA -1.219 54.326 55.803 -0.431 0.000 0.814 147 Q CB 2.912 31.528 28.738 -0.203 0.000 1.379 147 Q HN 0.211 nan 8.270 nan 0.000 0.436 148 I N 1.829 121.532 120.570 -1.444 0.000 2.752 148 I HA -0.032 4.138 4.170 -0.000 0.000 0.287 148 I C -0.004 175.833 176.117 -0.467 0.000 1.188 148 I CA 0.726 61.360 61.300 -1.109 0.000 1.427 148 I CB 0.507 38.037 38.000 -0.784 0.000 1.365 148 I HN 0.718 nan 8.210 nan 0.000 0.585 149 S N 5.527 121.011 115.700 -0.359 0.000 2.677 149 S HA 0.367 4.837 4.470 -0.000 0.000 0.304 149 S C 0.658 175.152 174.600 -0.177 0.000 1.108 149 S CA -0.678 57.375 58.200 -0.245 0.000 0.944 149 S CB 1.174 64.169 63.200 -0.342 0.000 1.127 149 S HN 0.628 nan 8.310 nan 0.000 0.511 150 F N 0.118 120.007 119.950 -0.102 0.000 2.269 150 F HA 0.192 4.718 4.527 -0.000 0.000 0.301 150 F C 2.190 177.966 175.800 -0.041 0.000 1.082 150 F CA 0.743 58.724 58.000 -0.032 0.000 1.360 150 F CB -1.102 37.781 39.000 -0.196 0.000 1.041 150 F HN 0.630 nan 8.300 nan 0.000 0.512 151 A N 0.744 123.059 122.820 -0.842 0.000 1.972 151 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 151 A C 2.030 179.486 177.584 -0.213 0.000 1.169 151 A CA 1.736 53.471 52.037 -0.504 0.000 0.635 151 A CB -0.976 17.668 19.000 -0.593 0.000 0.810 151 A HN 0.478 nan 8.150 nan 0.000 0.446 152 D N -0.941 119.334 120.400 -0.207 0.000 2.104 152 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 152 D C 1.679 177.872 176.300 -0.179 0.000 0.994 152 D CA 1.644 55.570 54.000 -0.124 0.000 0.830 152 D CB -0.336 40.326 40.800 -0.230 0.000 0.959 152 D HN 0.613 nan 8.370 nan 0.000 0.452 153 Y N 1.018 121.284 120.300 -0.056 0.000 2.224 153 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 153 Y C 2.294 178.165 175.900 -0.049 0.000 1.146 153 Y CA 0.888 58.951 58.100 -0.062 0.000 1.182 153 Y CB -0.566 37.842 38.460 -0.087 0.000 0.983 153 Y HN -0.040 nan 8.280 nan 0.000 0.524 154 N N 0.401 119.156 118.700 0.091 0.000 2.106 154 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 154 N C 1.804 177.289 175.510 -0.043 0.000 1.029 154 N CA 0.950 54.016 53.050 0.026 0.000 0.848 154 N CB -0.464 38.042 38.487 0.031 0.000 1.007 154 N HN 0.309 nan 8.380 nan 0.000 0.423 155 L N 0.371 121.540 121.223 -0.090 0.000 2.056 155 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 155 L C 2.083 178.909 176.870 -0.074 0.000 1.078 155 L CA 1.243 55.968 54.840 -0.191 0.000 0.749 155 L CB -1.024 40.893 42.059 -0.238 0.000 0.901 155 L HN 0.231 nan 8.230 nan 0.000 0.433 156 L N 0.055 121.289 121.223 0.017 0.000 1.990 156 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 156 L C 2.210 179.089 176.870 0.015 0.000 1.072 156 L CA 2.440 57.288 54.840 0.014 0.000 0.755 156 L CB -1.166 40.852 42.059 -0.068 0.000 0.889 156 L HN 0.535 nan 8.230 nan 0.000 0.432 157 D N -1.025 119.394 120.400 0.031 0.000 2.116 157 D HA -0.272 4.368 4.640 -0.000 0.000 0.193 157 D C 2.208 178.513 176.300 0.008 0.000 0.998 157 D CA 1.734 55.763 54.000 0.050 0.000 0.836 157 D CB -0.243 40.595 40.800 0.063 0.000 0.951 157 D HN 0.338 nan 8.370 nan 0.000 0.449 158 L N -0.086 121.117 121.223 -0.033 0.000 2.042 158 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 158 L C 2.176 179.067 176.870 0.035 0.000 1.076 158 L CA 1.429 56.247 54.840 -0.036 0.000 0.749 158 L CB -0.290 41.683 42.059 -0.144 0.000 0.893 158 L HN 0.198 nan 8.230 nan 0.000 0.432 159 L N -1.625 119.586 121.223 -0.020 0.000 2.093 159 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 159 L C 2.407 179.327 176.870 0.084 0.000 1.085 159 L CA 0.903 55.758 54.840 0.025 0.000 0.755 159 L CB -0.589 41.480 42.059 0.015 0.000 0.904 159 L HN 0.264 nan 8.230 nan 0.000 0.435 160 L N 0.324 121.586 121.223 0.064 0.000 2.017 160 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 160 L C 2.584 179.490 176.870 0.061 0.000 1.073 160 L CA 1.574 56.458 54.840 0.074 0.000 0.745 160 L CB -0.533 41.582 42.059 0.094 0.000 0.894 160 L HN 0.344 nan 8.230 nan 0.000 0.432 161 I N -3.388 117.182 120.570 -0.001 0.000 2.546 161 I HA -0.224 3.945 4.170 -0.000 0.000 0.255 161 I C 2.167 178.206 176.117 -0.129 0.000 1.163 161 I CA 1.405 62.639 61.300 -0.111 0.000 1.457 161 I CB -0.600 37.196 38.000 -0.340 0.000 1.092 161 I HN 0.217 nan 8.210 nan 0.000 0.434 162 H N 1.230 120.275 119.070 -0.042 0.000 2.395 162 H HA 0.033 4.588 4.556 -0.000 0.000 0.299 162 H C 2.142 177.532 175.328 0.102 0.000 1.070 162 H CA 1.326 57.414 56.048 0.065 0.000 1.356 162 H CB 0.092 29.898 29.762 0.073 0.000 1.401 162 H HN 0.302 nan 8.280 nan 0.000 0.524 163 E N 0.274 120.576 120.200 0.170 0.000 2.204 163 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 163 E C 2.266 178.930 176.600 0.106 0.000 0.989 163 E CA 0.538 57.017 56.400 0.132 0.000 0.824 163 E CB 0.016 29.781 29.700 0.109 0.000 0.756 163 E HN 0.283 nan 8.360 nan 0.000 0.477 164 V N 1.159 121.128 119.914 0.091 0.000 2.283 164 V HA -0.226 3.894 4.120 -0.000 0.000 0.243 164 V C 2.490 178.644 176.094 0.099 0.000 1.039 164 V CA 1.319 63.668 62.300 0.083 0.000 1.016 164 V CB -0.476 31.389 31.823 0.069 0.000 0.650 164 V HN 0.177 nan 8.190 nan 0.000 0.449 165 L N 0.429 121.719 121.223 0.112 0.000 2.046 165 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 165 L C 1.290 178.235 176.870 0.125 0.000 1.077 165 L CA 2.186 57.104 54.840 0.130 0.000 0.747 165 L CB -0.298 41.832 42.059 0.118 0.000 0.896 165 L HN 0.268 nan 8.230 nan 0.000 0.432 166 A N -0.699 122.209 122.820 0.146 0.000 3.082 166 A HA 0.562 4.882 4.320 -0.000 0.000 0.328 166 A C -2.526 175.136 177.584 0.130 0.000 1.089 166 A CA -1.200 50.923 52.037 0.144 0.000 0.802 166 A CB -0.246 18.867 19.000 0.188 0.000 1.138 166 A HN 0.058 nan 8.150 nan 0.000 0.474 167 P HA 0.181 nan 4.420 nan 0.000 0.260 167 P C 1.197 178.547 177.300 0.085 0.000 1.172 167 P CA 2.444 65.596 63.100 0.087 0.000 0.760 167 P CB 0.588 32.329 31.700 0.069 0.000 0.773 168 G N 2.661 111.512 108.800 0.086 0.000 2.143 168 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.249 168 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.249 168 G C 1.046 176.007 174.900 0.102 0.000 0.981 168 G CA 0.157 45.304 45.100 0.079 0.000 0.665 168 G HN 0.705 nan 8.290 nan 0.000 0.528 169 C N -0.929 118.456 119.300 0.142 0.000 2.437 169 C HA 0.444 4.903 4.460 -0.000 0.000 0.283 169 C C 2.280 177.432 174.990 0.269 0.000 1.424 169 C CA 1.053 60.187 59.018 0.193 0.000 1.782 169 C CB -1.010 26.864 27.740 0.224 0.000 1.833 169 C HN 0.463 nan 8.230 nan 0.000 0.532 170 L N 0.706 122.066 121.223 0.228 0.000 2.640 170 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 170 L C 1.552 178.535 176.870 0.187 0.000 1.123 170 L CA 0.197 55.214 54.840 0.296 0.000 0.900 170 L CB -0.410 41.772 42.059 0.206 0.000 1.146 170 L HN 0.182 nan 8.230 nan 0.000 0.484 171 D N 1.512 121.963 120.400 0.085 0.000 2.178 171 D HA -0.129 4.510 4.640 -0.000 0.000 0.202 171 D C 2.171 178.426 176.300 -0.075 0.000 0.974 171 D CA 1.291 55.300 54.000 0.015 0.000 0.841 171 D CB 0.175 40.977 40.800 0.003 0.000 0.953 171 D HN 0.280 nan 8.370 nan 0.000 0.478 172 A N -0.108 122.580 122.820 -0.219 0.000 2.168 172 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 172 A C 0.281 177.488 177.584 -0.629 0.000 1.152 172 A CA 0.376 52.112 52.037 -0.500 0.000 0.716 172 A CB -0.393 18.151 19.000 -0.759 0.000 0.794 172 A HN 0.075 nan 8.150 nan 0.000 0.465 173 F N -0.172 119.786 119.950 0.013 0.000 2.451 173 F HA 0.329 4.855 4.527 -0.000 0.000 0.367 173 F C -1.696 174.110 175.800 0.010 0.000 1.100 173 F CA -2.534 55.472 58.000 0.009 0.000 1.171 173 F CB 1.430 40.439 39.000 0.015 0.000 1.405 173 F HN 0.013 nan 8.300 nan 0.000 0.482 174 P HA -0.127 nan 4.420 nan 0.000 0.219 174 P C 1.620 178.971 177.300 0.085 0.000 1.150 174 P CA 1.318 64.467 63.100 0.082 0.000 0.814 174 P CB 0.628 32.353 31.700 0.041 0.000 0.787 175 L N -1.007 120.268 121.223 0.086 0.000 2.027 175 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 175 L C 2.889 179.799 176.870 0.067 0.000 1.074 175 L CA 1.205 56.076 54.840 0.053 0.000 0.745 175 L CB -1.094 40.973 42.059 0.014 0.000 0.898 175 L HN -0.109 nan 8.230 nan 0.000 0.433 176 L N -0.783 120.485 121.223 0.075 0.000 2.046 176 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 176 L C 2.784 179.745 176.870 0.151 0.000 1.077 176 L CA 1.100 55.986 54.840 0.076 0.000 0.747 176 L CB -0.453 41.626 42.059 0.034 0.000 0.896 176 L HN 0.220 nan 8.230 nan 0.000 0.432 177 S N -0.002 115.783 115.700 0.141 0.000 2.353 177 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 177 S C 2.137 176.792 174.600 0.091 0.000 1.035 177 S CA 1.386 59.655 58.200 0.114 0.000 1.025 177 S CB -0.346 62.913 63.200 0.098 0.000 0.902 177 S HN 0.517 nan 8.310 nan 0.000 0.440 178 A N 0.083 122.954 122.820 0.085 0.000 2.015 178 A HA -0.073 4.246 4.320 -0.000 0.000 0.219 178 A C 1.928 179.552 177.584 0.067 0.000 1.163 178 A CA 1.353 53.425 52.037 0.058 0.000 0.646 178 A CB -0.750 18.274 19.000 0.040 0.000 0.806 178 A HN 0.633 nan 8.150 nan 0.000 0.448 179 Y N 0.302 120.576 120.300 -0.043 0.000 2.220 179 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 179 Y C 2.214 178.078 175.900 -0.060 0.000 1.129 179 Y CA 1.774 59.831 58.100 -0.072 0.000 1.161 179 Y CB -0.272 38.147 38.460 -0.069 0.000 0.997 179 Y HN 0.045 nan 8.280 nan 0.000 0.522 180 V N 0.423 120.360 119.914 0.038 0.000 2.287 180 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 180 V C 2.604 178.647 176.094 -0.084 0.000 1.053 180 V CA 2.085 64.351 62.300 -0.057 0.000 1.027 180 V CB -1.570 30.279 31.823 0.043 0.000 0.646 180 V HN 0.642 nan 8.190 nan 0.000 0.447 181 G N -0.765 108.012 108.800 -0.038 0.000 2.402 181 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 181 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 181 G C 1.729 176.589 174.900 -0.067 0.000 1.162 181 G CA 0.908 45.986 45.100 -0.037 0.000 0.777 181 G HN 0.431 nan 8.290 nan 0.000 0.539 182 R N -0.159 120.284 120.500 -0.095 0.000 2.062 182 R HA 0.103 4.442 4.340 -0.000 0.000 0.231 182 R C 2.563 178.771 176.300 -0.154 0.000 1.136 182 R CA 0.956 56.983 56.100 -0.120 0.000 0.948 182 R CB -0.332 29.883 30.300 -0.142 0.000 0.845 182 R HN 0.332 nan 8.270 nan 0.000 0.430 183 L N 0.138 121.210 121.223 -0.252 0.000 2.141 183 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 183 L C 2.277 179.068 176.870 -0.132 0.000 1.094 183 L CA 1.149 55.845 54.840 -0.241 0.000 0.763 183 L CB -0.466 41.331 42.059 -0.438 0.000 0.908 183 L HN 0.239 nan 8.230 nan 0.000 0.437 184 S N 0.261 115.890 115.700 -0.119 0.000 2.442 184 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 184 S C 1.991 176.568 174.600 -0.039 0.000 1.007 184 S CA 1.088 59.249 58.200 -0.066 0.000 0.965 184 S CB -0.072 63.094 63.200 -0.057 0.000 0.773 184 S HN 0.498 nan 8.310 nan 0.000 0.504 185 A N 1.111 123.907 122.820 -0.040 0.000 2.178 185 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 185 A C 0.854 178.434 177.584 -0.006 0.000 1.157 185 A CA -0.182 51.842 52.037 -0.021 0.000 0.780 185 A CB -0.081 18.904 19.000 -0.025 0.000 0.828 185 A HN 0.344 nan 8.150 nan 0.000 0.476 186 R N 0.659 121.157 120.500 -0.004 0.000 2.486 186 R HA 0.061 4.401 4.340 -0.000 0.000 0.303 186 R C -1.805 174.514 176.300 0.033 0.000 0.958 186 R CA -0.863 55.250 56.100 0.022 0.000 1.077 186 R CB 0.025 30.348 30.300 0.039 0.000 0.921 186 R HN 0.183 nan 8.270 nan 0.000 0.406 187 P HA -0.256 nan 4.420 nan 0.000 0.215 187 P C 0.487 177.816 177.300 0.050 0.000 1.163 187 P CA 1.529 64.650 63.100 0.035 0.000 0.894 187 P CB 0.207 31.926 31.700 0.032 0.000 0.791 188 K N -1.394 119.041 120.400 0.058 0.000 2.147 188 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 188 K C 1.965 178.628 176.600 0.104 0.000 1.049 188 K CA 0.909 57.241 56.287 0.074 0.000 0.936 188 K CB -0.712 31.825 32.500 0.062 0.000 0.722 188 K HN 0.061 nan 8.250 nan 0.000 0.446 189 L N 1.853 123.132 121.223 0.094 0.000 2.044 189 L HA -0.099 4.240 4.340 -0.000 0.000 0.205 189 L C 2.213 179.141 176.870 0.097 0.000 1.075 189 L CA 1.735 56.645 54.840 0.116 0.000 0.747 189 L CB -0.459 41.661 42.059 0.102 0.000 0.903 189 L HN -0.006 nan 8.230 nan 0.000 0.435 190 K N -0.527 119.903 120.400 0.049 0.000 2.034 190 K HA -0.253 4.066 4.320 -0.000 0.000 0.214 190 K C 1.962 178.577 176.600 0.026 0.000 1.051 190 K CA 1.829 58.128 56.287 0.019 0.000 0.931 190 K CB -0.308 32.200 32.500 0.013 0.000 0.715 190 K HN 0.430 nan 8.250 nan 0.000 0.446 191 A N 0.552 123.407 122.820 0.058 0.000 1.908 191 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 191 A C 2.017 179.655 177.584 0.090 0.000 1.181 191 A CA 1.532 53.608 52.037 0.065 0.000 0.627 191 A CB -0.812 18.233 19.000 0.076 0.000 0.818 191 A HN 0.553 nan 8.150 nan 0.000 0.445 192 F N 0.512 120.456 119.950 -0.009 0.000 2.146 192 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 192 F C 1.829 177.580 175.800 -0.082 0.000 1.096 192 F CA 1.620 59.620 58.000 -0.001 0.000 1.275 192 F CB -0.253 38.768 39.000 0.035 0.000 1.008 192 F HN 0.128 nan 8.300 nan 0.000 0.480 193 L N -0.206 120.867 121.223 -0.249 0.000 2.201 193 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 193 L C 2.554 179.265 176.870 -0.266 0.000 1.105 193 L CA 0.965 55.459 54.840 -0.577 0.000 0.775 193 L CB -0.983 40.823 42.059 -0.423 0.000 0.913 193 L HN 0.235 nan 8.230 nan 0.000 0.440 194 A N -0.506 122.238 122.820 -0.127 0.000 2.123 194 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 194 A C 1.415 178.976 177.584 -0.038 0.000 1.152 194 A CA 0.493 52.502 52.037 -0.046 0.000 0.728 194 A CB -0.286 18.701 19.000 -0.021 0.000 0.814 194 A HN 0.406 nan 8.150 nan 0.000 0.464 195 S N 0.121 115.771 115.700 -0.083 0.000 2.576 195 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 195 S C -1.288 173.280 174.600 -0.053 0.000 1.339 195 S CA -0.760 57.401 58.200 -0.065 0.000 1.039 195 S CB 0.937 64.099 63.200 -0.063 0.000 0.902 195 S HN 0.164 nan 8.310 nan 0.000 0.516 196 P HA -0.177 nan 4.420 nan 0.000 0.219 196 P C 1.290 178.575 177.300 -0.025 0.000 1.146 196 P CA 1.456 64.544 63.100 -0.019 0.000 0.808 196 P CB -0.108 31.585 31.700 -0.012 0.000 0.779 197 E N -1.048 119.135 120.200 -0.028 0.000 2.204 197 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 197 E C 1.817 178.409 176.600 -0.013 0.000 0.989 197 E CA 0.672 57.073 56.400 0.002 0.000 0.824 197 E CB -0.629 29.102 29.700 0.052 0.000 0.756 197 E HN 0.248 nan 8.360 nan 0.000 0.477 198 Y N 0.726 120.856 120.300 -0.284 0.000 2.266 198 Y HA 0.010 4.560 4.550 -0.000 0.000 0.294 198 Y C 2.178 177.989 175.900 -0.148 0.000 1.127 198 Y CA 1.052 58.968 58.100 -0.308 0.000 1.140 198 Y CB -0.060 38.000 38.460 -0.667 0.000 1.071 198 Y HN -0.112 nan 8.280 nan 0.000 0.525 199 V N 1.347 121.267 119.914 0.010 0.000 2.407 199 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 199 V C 1.157 177.201 176.094 -0.082 0.000 1.055 199 V CA 2.088 64.381 62.300 -0.012 0.000 1.049 199 V CB -0.622 31.228 31.823 0.045 0.000 0.662 199 V HN 0.457 nan 8.190 nan 0.000 0.455 200 N N -0.073 118.587 118.700 -0.066 0.000 2.322 200 N HA 0.209 4.949 4.740 -0.000 0.000 0.194 200 N C 0.124 175.596 175.510 -0.063 0.000 1.126 200 N CA 0.206 53.224 53.050 -0.053 0.000 0.845 200 N CB 0.127 38.597 38.487 -0.029 0.000 0.976 200 N HN 0.391 nan 8.380 nan 0.000 0.475 201 L N 2.111 123.272 121.223 -0.103 0.000 2.325 201 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 201 L C -1.939 174.860 176.870 -0.118 0.000 1.054 201 L CA -1.712 53.073 54.840 -0.091 0.000 0.804 201 L CB 1.316 43.326 42.059 -0.083 0.000 1.200 201 L HN -0.153 nan 8.230 nan 0.000 0.436 202 P HA 0.165 nan 4.420 nan 0.000 0.274 202 P C 0.836 178.096 177.300 -0.067 0.000 1.231 202 P CA -0.308 62.748 63.100 -0.074 0.000 0.790 202 P CB 1.370 33.033 31.700 -0.060 0.000 0.951 203 I N 0.008 120.545 120.570 -0.054 0.000 2.142 203 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 203 I C 1.184 177.328 176.117 0.046 0.000 1.078 203 I CA 1.539 62.834 61.300 -0.008 0.000 1.343 203 I CB -0.352 37.666 38.000 0.030 0.000 1.046 203 I HN 0.386 nan 8.210 nan 0.000 0.405 204 N N -0.045 118.668 118.700 0.021 0.000 2.457 204 N HA 0.231 4.971 4.740 -0.000 0.000 0.290 204 N C 0.688 176.163 175.510 -0.058 0.000 1.232 204 N CA 0.037 53.091 53.050 0.006 0.000 0.852 204 N CB 1.320 39.801 38.487 -0.009 0.000 1.313 204 N HN 0.023 nan 8.380 nan 0.000 0.522 205 G N 0.367 109.109 108.800 -0.096 0.000 2.421 205 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 205 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 205 G C 0.884 175.702 174.900 -0.136 0.000 1.143 205 G CA 0.511 45.520 45.100 -0.151 0.000 0.784 205 G HN 0.667 nan 8.290 nan 0.000 0.541 206 N N 0.191 118.813 118.700 -0.131 0.000 2.314 206 N HA 0.203 4.943 4.740 -0.000 0.000 0.200 206 N C 1.490 176.918 175.510 -0.136 0.000 1.135 206 N CA 0.419 53.391 53.050 -0.130 0.000 0.835 206 N CB -0.221 38.187 38.487 -0.132 0.000 0.989 206 N HN 0.386 nan 8.380 nan 0.000 0.478 207 G N -0.084 108.640 108.800 -0.127 0.000 2.175 207 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.265 207 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.265 207 G C -0.168 174.628 174.900 -0.174 0.000 0.979 207 G CA 0.691 45.716 45.100 -0.126 0.000 0.663 207 G HN 0.533 nan 8.290 nan 0.000 0.533 208 K N 0.206 120.463 120.400 -0.238 0.000 2.098 208 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 208 K C 0.580 177.009 176.600 -0.285 0.000 0.999 208 K CA 0.021 56.071 56.287 -0.396 0.000 0.924 208 K CB 0.887 33.007 32.500 -0.634 0.000 1.028 208 K HN 0.698 nan 8.250 nan 0.000 0.466 209 Q N 0.000 119.627 119.800 -0.289 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 209 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481