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 1i0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVEAFYKIS YGLYIVTSES NGRKCGQIAN TVFQLTSKPV QIAVCLNKEN DATA SEQUENCE DTHNAVKESG AFGVSVLELE TPMEFIGRFG FRKSSEFEKF DGVEYKTGKT DATA SEQUENCE GVPLVTQHAV AVIEAKVVKE CDVGTHTLFV GEAVDAEVLK DAEVLTYADY DATA SEQUENCE HLMKKGKTPR T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 D N 4.019 124.347 120.400 -0.120 0.000 2.365 2 D HA 0.289 4.929 4.640 -0.000 0.000 0.237 2 D C 0.828 176.964 176.300 -0.273 0.000 1.190 2 D CA -0.072 53.831 54.000 -0.163 0.000 0.867 2 D CB 1.474 42.168 40.800 -0.177 0.000 1.050 2 D HN 0.467 nan 8.370 nan 0.000 0.491 3 V N 4.398 124.228 119.914 -0.141 0.000 2.568 3 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 3 V C 2.195 177.986 176.094 -0.505 0.000 1.072 3 V CA 1.397 63.644 62.300 -0.088 0.000 1.084 3 V CB -0.376 31.448 31.823 0.002 0.000 0.676 3 V HN 0.619 nan 8.190 nan 0.000 0.469 4 E N 0.187 120.029 120.200 -0.596 0.000 2.265 4 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 4 E C 2.338 178.648 176.600 -0.484 0.000 0.996 4 E CA 1.273 57.223 56.400 -0.750 0.000 0.832 4 E CB -0.211 29.312 29.700 -0.295 0.000 0.756 4 E HN 0.640 nan 8.360 nan 0.000 0.491 5 A N 0.473 122.986 122.820 -0.511 0.000 1.972 5 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 5 A C 1.861 179.222 177.584 -0.372 0.000 1.169 5 A CA 0.906 52.671 52.037 -0.453 0.000 0.635 5 A CB -0.797 17.844 19.000 -0.598 0.000 0.810 5 A HN 0.199 nan 8.150 nan 0.000 0.446 6 F N -1.765 118.130 119.950 -0.092 0.000 2.407 6 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 6 F C 1.935 177.862 175.800 0.212 0.000 1.097 6 F CA 0.671 58.693 58.000 0.037 0.000 1.422 6 F CB -0.508 38.511 39.000 0.032 0.000 1.067 6 F HN 0.312 nan 8.300 nan 0.000 0.539 7 Y N 0.174 120.586 120.300 0.187 0.000 2.497 7 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 7 Y C 1.821 177.801 175.900 0.134 0.000 1.137 7 Y CA -0.158 58.033 58.100 0.152 0.000 1.285 7 Y CB -0.144 38.342 38.460 0.044 0.000 0.991 7 Y HN -0.089 nan 8.280 nan 0.000 0.556 8 K N 0.731 121.271 120.400 0.232 0.000 2.418 8 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 8 K C 0.319 176.997 176.600 0.129 0.000 1.035 8 K CA 0.357 56.727 56.287 0.139 0.000 1.003 8 K CB -0.142 32.389 32.500 0.052 0.000 0.793 8 K HN 0.334 nan 8.250 nan 0.000 0.494 9 I N 1.915 122.591 120.570 0.176 0.000 2.588 9 I HA -0.048 4.122 4.170 -0.000 0.000 0.283 9 I C 0.346 176.478 176.117 0.026 0.000 1.119 9 I CA 0.113 61.441 61.300 0.047 0.000 1.419 9 I CB 0.761 38.779 38.000 0.030 0.000 1.394 9 I HN -0.137 nan 8.210 nan 0.000 0.562 10 S N 5.121 120.743 115.700 -0.131 0.000 2.585 10 S HA 0.608 5.078 4.470 -0.000 0.000 0.277 10 S C -0.930 173.528 174.600 -0.236 0.000 1.241 10 S CA -0.336 57.847 58.200 -0.028 0.000 1.041 10 S CB 0.800 64.004 63.200 0.008 0.000 0.987 10 S HN 0.318 nan 8.310 nan 0.000 0.512 11 Y N -0.669 119.738 120.300 0.178 0.000 2.655 11 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 11 Y C 0.648 176.660 175.900 0.187 0.000 1.154 11 Y CA -1.089 57.114 58.100 0.172 0.000 1.055 11 Y CB 0.901 39.413 38.460 0.086 0.000 1.295 11 Y HN 0.756 nan 8.280 nan 0.000 0.465 12 G N 0.152 109.179 108.800 0.378 0.000 2.568 12 G HA2 0.583 4.543 3.960 -0.000 0.000 0.293 12 G HA3 0.583 4.543 3.960 -0.000 0.000 0.293 12 G C -1.912 172.859 174.900 -0.217 0.000 1.347 12 G CA -0.561 44.542 45.100 0.004 0.000 1.039 12 G HN 0.460 nan 8.290 nan 0.000 0.523 13 L N -0.765 120.055 121.223 -0.671 0.000 2.410 13 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 13 L C -1.627 174.798 176.870 -0.741 0.000 0.983 13 L CA -0.796 53.767 54.840 -0.462 0.000 0.822 13 L CB 1.695 43.642 42.059 -0.187 0.000 1.285 13 L HN 0.553 nan 8.230 nan 0.000 0.409 14 Y N 3.599 123.885 120.300 -0.023 0.000 2.644 14 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 14 Y C -0.598 175.244 175.900 -0.098 0.000 1.119 14 Y CA -0.954 57.127 58.100 -0.032 0.000 1.060 14 Y CB 1.621 40.074 38.460 -0.012 0.000 1.294 14 Y HN 0.282 nan 8.280 nan 0.000 0.472 15 I N 2.122 122.718 120.570 0.043 0.000 2.378 15 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 15 I C -1.040 175.045 176.117 -0.053 0.000 0.992 15 I CA -0.972 60.238 61.300 -0.150 0.000 1.154 15 I CB 1.483 39.216 38.000 -0.444 0.000 1.315 15 I HN 0.210 nan 8.210 nan 0.000 0.448 16 V N 5.079 124.958 119.914 -0.058 0.000 2.435 16 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 16 V C 0.217 176.312 176.094 0.003 0.000 1.030 16 V CA -0.324 61.960 62.300 -0.027 0.000 0.881 16 V CB 1.819 33.584 31.823 -0.097 0.000 0.983 16 V HN 0.900 nan 8.190 nan 0.000 0.445 17 T N 1.161 115.753 114.554 0.063 0.000 2.916 17 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 17 T C -0.490 174.255 174.700 0.075 0.000 1.064 17 T CA -0.777 61.390 62.100 0.113 0.000 1.011 17 T CB 2.095 71.067 68.868 0.173 0.000 1.152 17 T HN 0.708 nan 8.240 nan 0.000 0.510 18 S N -0.598 115.127 115.700 0.042 0.000 2.636 18 S HA 0.565 5.034 4.470 -0.000 0.000 0.266 18 S C -2.261 172.302 174.600 -0.061 0.000 1.147 18 S CA -0.766 57.424 58.200 -0.017 0.000 0.815 18 S CB 1.766 64.938 63.200 -0.047 0.000 1.119 18 S HN 1.044 nan 8.310 nan 0.000 0.470 19 E N 0.634 120.789 120.200 -0.075 0.000 2.290 19 E HA 0.591 4.941 4.350 -0.000 0.000 0.274 19 E C -1.892 174.669 176.600 -0.065 0.000 0.889 19 E CA -0.397 55.948 56.400 -0.092 0.000 0.760 19 E CB 1.902 31.534 29.700 -0.113 0.000 1.206 19 E HN 0.424 nan 8.360 nan 0.000 0.419 20 S N 3.615 119.283 115.700 -0.055 0.000 2.619 20 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 20 S C -0.869 173.712 174.600 -0.031 0.000 1.150 20 S CA -0.298 57.878 58.200 -0.039 0.000 0.978 20 S CB 0.311 63.492 63.200 -0.032 0.000 1.041 20 S HN 0.806 nan 8.310 nan 0.000 0.485 21 N N 3.144 121.827 118.700 -0.027 0.000 2.758 21 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 21 N C 0.746 176.241 175.510 -0.025 0.000 1.076 21 N CA 0.712 53.750 53.050 -0.021 0.000 0.696 21 N CB -1.415 37.063 38.487 -0.014 0.000 0.979 21 N HN 1.357 nan 8.380 nan 0.000 0.550 22 G N -0.729 108.050 108.800 -0.034 0.000 2.189 22 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.267 22 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.267 22 G C 0.077 174.946 174.900 -0.052 0.000 0.975 22 G CA 0.746 45.823 45.100 -0.039 0.000 0.644 22 G HN 0.542 nan 8.290 nan 0.000 0.537 23 R N 0.740 121.210 120.500 -0.051 0.000 2.229 23 R HA 0.473 4.813 4.340 -0.000 0.000 0.332 23 R C 0.115 176.361 176.300 -0.091 0.000 0.989 23 R CA -0.549 55.519 56.100 -0.053 0.000 0.842 23 R CB 1.052 31.339 30.300 -0.022 0.000 1.119 23 R HN 0.210 nan 8.270 nan 0.000 0.456 24 K N 2.362 122.661 120.400 -0.167 0.000 2.249 24 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 24 K C -0.552 176.010 176.600 -0.065 0.000 1.033 24 K CA -0.368 55.720 56.287 -0.332 0.000 0.946 24 K CB 1.081 33.032 32.500 -0.915 0.000 1.005 24 K HN 0.506 nan 8.250 nan 0.000 0.469 25 C N 1.369 120.700 119.300 0.052 0.000 2.712 25 C HA 0.807 5.267 4.460 -0.000 0.000 0.308 25 C C 0.200 175.437 174.990 0.412 0.000 1.201 25 C CA -0.680 58.492 59.018 0.256 0.000 1.554 25 C CB 1.485 29.289 27.740 0.106 0.000 2.117 25 C HN 0.985 nan 8.230 nan 0.000 0.480 26 G N 1.697 110.738 108.800 0.401 0.000 2.718 26 G HA2 0.752 4.712 3.960 -0.000 0.000 0.295 26 G HA3 0.752 4.712 3.960 -0.000 0.000 0.295 26 G C -1.907 173.128 174.900 0.224 0.000 1.421 26 G CA -0.425 44.860 45.100 0.309 0.000 0.902 26 G HN 0.860 nan 8.290 nan 0.000 0.501 27 Q N 0.254 120.107 119.800 0.088 0.000 2.482 27 Q HA 0.631 4.971 4.340 -0.000 0.000 0.286 27 Q C -1.198 174.770 176.000 -0.053 0.000 1.007 27 Q CA -1.097 54.725 55.803 0.033 0.000 0.801 27 Q CB 1.819 30.551 28.738 -0.010 0.000 1.455 27 Q HN 0.390 nan 8.270 nan 0.000 0.398 28 I N 1.251 121.769 120.570 -0.086 0.000 2.575 28 I HA 0.633 4.803 4.170 -0.000 0.000 0.285 28 I C -0.167 175.889 176.117 -0.101 0.000 1.085 28 I CA 0.040 61.265 61.300 -0.125 0.000 1.403 28 I CB 0.946 38.825 38.000 -0.202 0.000 1.409 28 I HN 0.885 nan 8.210 nan 0.000 0.557 29 A N 5.279 128.073 122.820 -0.042 0.000 2.520 29 A HA 0.498 4.817 4.320 -0.000 0.000 0.298 29 A C 0.222 177.853 177.584 0.080 0.000 1.051 29 A CA -0.702 51.326 52.037 -0.015 0.000 0.690 29 A CB 1.288 20.285 19.000 -0.005 0.000 1.281 29 A HN 0.726 nan 8.150 nan 0.000 0.402 30 N N 0.113 118.783 118.700 -0.050 0.000 2.294 30 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 30 N C -0.123 175.500 175.510 0.188 0.000 1.107 30 N CA 0.641 53.686 53.050 -0.007 0.000 0.884 30 N CB 0.269 38.392 38.487 -0.606 0.000 1.030 30 N HN 0.343 nan 8.380 nan 0.000 0.482 31 T N 1.617 116.225 114.554 0.090 0.000 3.579 31 T HA 0.401 4.751 4.350 -0.000 0.000 0.328 31 T C -0.528 174.264 174.700 0.152 0.000 1.481 31 T CA -0.304 61.942 62.100 0.244 0.000 1.144 31 T CB 0.055 69.015 68.868 0.154 0.000 1.205 31 T HN -0.084 nan 8.240 nan 0.000 0.812 32 V N 4.559 124.552 119.914 0.132 0.000 2.623 32 V HA 0.766 4.886 4.120 -0.000 0.000 0.304 32 V C -0.750 175.354 176.094 0.017 0.000 1.054 32 V CA -1.174 60.986 62.300 -0.233 0.000 0.882 32 V CB 1.325 32.632 31.823 -0.861 0.000 1.002 32 V HN 0.766 nan 8.190 nan 0.000 0.424 33 F N 1.136 121.019 119.950 -0.111 0.000 2.665 33 F HA 0.642 5.169 4.527 -0.000 0.000 0.308 33 F C -0.653 175.138 175.800 -0.015 0.000 1.112 33 F CA -1.064 56.910 58.000 -0.043 0.000 0.972 33 F CB 1.846 40.837 39.000 -0.014 0.000 1.295 33 F HN 0.477 nan 8.300 nan 0.000 0.440 34 Q N 2.266 122.180 119.800 0.190 0.000 2.288 34 Q HA 0.417 4.757 4.340 -0.000 0.000 0.254 34 Q C -0.461 175.649 176.000 0.184 0.000 0.932 34 Q CA -0.422 55.449 55.803 0.114 0.000 0.902 34 Q CB 1.358 30.150 28.738 0.091 0.000 1.203 34 Q HN 1.013 nan 8.270 nan 0.000 0.415 35 L N 2.104 123.400 121.223 0.122 0.000 2.388 35 L HA 0.204 4.544 4.340 -0.000 0.000 0.209 35 L C 0.842 177.766 176.870 0.090 0.000 1.061 35 L CA 0.617 55.544 54.840 0.145 0.000 0.834 35 L CB 0.385 42.510 42.059 0.110 0.000 1.029 35 L HN 0.773 nan 8.230 nan 0.000 0.473 36 T N -4.766 109.825 114.554 0.061 0.000 2.841 36 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 36 T C 0.374 175.094 174.700 0.034 0.000 1.166 36 T CA 0.031 62.157 62.100 0.043 0.000 1.007 36 T CB 1.957 70.845 68.868 0.033 0.000 1.253 36 T HN 0.023 nan 8.240 nan 0.000 0.511 37 S N -0.743 114.973 115.700 0.027 0.000 2.520 37 S HA 0.318 4.788 4.470 -0.000 0.000 0.219 37 S C 0.323 174.932 174.600 0.014 0.000 1.028 37 S CA -0.501 57.712 58.200 0.021 0.000 0.921 37 S CB -0.227 62.986 63.200 0.021 0.000 0.844 37 S HN 0.680 nan 8.310 nan 0.000 0.495 38 K N 3.409 123.818 120.400 0.014 0.000 2.540 38 K HA 0.430 4.749 4.320 -0.000 0.000 0.218 38 K C -2.643 173.962 176.600 0.008 0.000 1.017 38 K CA -1.392 54.901 56.287 0.009 0.000 1.029 38 K CB 1.434 33.940 32.500 0.009 0.000 1.348 38 K HN 0.363 nan 8.250 nan 0.000 0.508 39 P HA 0.210 nan 4.420 nan 0.000 0.282 39 P C -0.226 177.076 177.300 0.004 0.000 1.287 39 P CA -0.634 62.467 63.100 0.001 0.000 0.792 39 P CB 0.774 32.471 31.700 -0.005 0.000 1.163 40 V N 1.191 121.105 119.914 -0.001 0.000 2.479 40 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 40 V C 0.538 176.630 176.094 -0.003 0.000 1.031 40 V CA 0.404 62.706 62.300 0.003 0.000 1.038 40 V CB -0.498 31.324 31.823 -0.001 0.000 0.981 40 V HN 0.446 nan 8.190 nan 0.000 0.478 41 Q N 4.908 124.714 119.800 0.009 0.000 2.356 41 Q HA 0.611 4.951 4.340 -0.000 0.000 0.270 41 Q C -1.295 174.714 176.000 0.016 0.000 1.058 41 Q CA -0.760 55.049 55.803 0.011 0.000 0.802 41 Q CB 2.859 31.608 28.738 0.018 0.000 1.303 41 Q HN 0.502 nan 8.270 nan 0.000 0.444 42 I N 1.425 122.012 120.570 0.028 0.000 2.474 42 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 42 I C -0.365 175.754 176.117 0.004 0.000 1.005 42 I CA -0.711 60.599 61.300 0.016 0.000 1.113 42 I CB 1.522 39.568 38.000 0.078 0.000 1.289 42 I HN 0.648 nan 8.210 nan 0.000 0.436 43 A N 6.028 128.673 122.820 -0.291 0.000 2.337 43 A HA 0.842 5.162 4.320 -0.000 0.000 0.329 43 A C -0.534 176.710 177.584 -0.567 0.000 1.146 43 A CA -0.518 51.245 52.037 -0.456 0.000 0.800 43 A CB 1.577 20.084 19.000 -0.822 0.000 1.220 43 A HN 0.634 nan 8.150 nan 0.000 0.472 44 V N -0.984 118.662 119.914 -0.446 0.000 2.709 44 V HA 0.673 4.793 4.120 -0.000 0.000 0.308 44 V C -0.476 175.520 176.094 -0.163 0.000 1.062 44 V CA -0.842 61.221 62.300 -0.395 0.000 0.901 44 V CB 0.762 32.211 31.823 -0.624 0.000 1.003 44 V HN 1.094 nan 8.190 nan 0.000 0.425 45 C N 6.815 126.081 119.300 -0.058 0.000 2.264 45 C HA 0.756 5.216 4.460 -0.000 0.000 0.322 45 C C -0.289 174.810 174.990 0.181 0.000 1.210 45 C CA -0.393 58.663 59.018 0.064 0.000 1.539 45 C CB -1.077 26.700 27.740 0.063 0.000 2.167 45 C HN 0.919 nan 8.230 nan 0.000 0.463 46 L N 6.032 127.412 121.223 0.262 0.000 2.329 46 L HA 0.469 4.809 4.340 -0.000 0.000 0.279 46 L C 0.250 177.185 176.870 0.108 0.000 1.014 46 L CA -0.475 54.513 54.840 0.247 0.000 0.814 46 L CB 1.063 43.313 42.059 0.318 0.000 1.257 46 L HN 0.647 nan 8.230 nan 0.000 0.424 47 N N 2.266 120.819 118.700 -0.245 0.000 2.483 47 N HA -0.001 4.739 4.740 -0.000 0.000 0.264 47 N C 0.671 175.876 175.510 -0.509 0.000 1.197 47 N CA 0.209 52.815 53.050 -0.741 0.000 0.927 47 N CB 1.187 39.298 38.487 -0.627 0.000 1.065 47 N HN 0.595 nan 8.380 nan 0.000 0.461 48 K N 2.457 122.457 120.400 -0.667 0.000 2.281 48 K HA -0.143 4.176 4.320 -0.000 0.000 0.203 48 K C 0.934 177.242 176.600 -0.487 0.000 1.046 48 K CA 1.197 56.916 56.287 -0.946 0.000 0.938 48 K CB 0.200 32.367 32.500 -0.556 0.000 0.737 48 K HN 0.651 nan 8.250 nan 0.000 0.458 49 E N 0.523 120.542 120.200 -0.301 0.000 2.427 49 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 49 E C -0.172 176.373 176.600 -0.092 0.000 1.028 49 E CA 0.027 56.334 56.400 -0.156 0.000 0.864 49 E CB 0.037 29.662 29.700 -0.124 0.000 0.813 49 E HN 0.368 nan 8.360 nan 0.000 0.514 50 N N 1.427 120.073 118.700 -0.088 0.000 2.520 50 N HA -0.022 4.718 4.740 -0.000 0.000 0.273 50 N C 0.074 175.616 175.510 0.053 0.000 1.155 50 N CA -0.535 52.509 53.050 -0.010 0.000 0.967 50 N CB 0.878 39.367 38.487 0.004 0.000 1.092 50 N HN -0.042 nan 8.380 nan 0.000 0.457 51 D N 1.128 121.553 120.400 0.042 0.000 2.149 51 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 51 D C 1.504 177.841 176.300 0.062 0.000 0.990 51 D CA 1.556 55.589 54.000 0.055 0.000 0.839 51 D CB -0.153 40.676 40.800 0.049 0.000 0.948 51 D HN 0.526 nan 8.370 nan 0.000 0.460 52 T N -0.602 113.986 114.554 0.057 0.000 2.821 52 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 52 T C 1.705 176.403 174.700 -0.002 0.000 1.046 52 T CA 1.380 63.497 62.100 0.028 0.000 1.139 52 T CB -0.350 68.531 68.868 0.023 0.000 0.871 52 T HN 0.383 nan 8.240 nan 0.000 0.454 53 H N 2.088 121.143 119.070 -0.026 0.000 2.319 53 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 53 H C 2.156 177.506 175.328 0.037 0.000 1.092 53 H CA 1.892 57.962 56.048 0.037 0.000 1.302 53 H CB -0.110 29.709 29.762 0.095 0.000 1.373 53 H HN 0.155 nan 8.280 nan 0.000 0.497 54 N N 0.391 119.191 118.700 0.167 0.000 2.244 54 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 54 N C 2.000 177.497 175.510 -0.021 0.000 1.016 54 N CA 1.118 54.226 53.050 0.097 0.000 0.866 54 N CB -0.541 38.026 38.487 0.133 0.000 0.980 54 N HN 0.555 nan 8.380 nan 0.000 0.430 55 A N 0.788 123.584 122.820 -0.040 0.000 1.930 55 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 55 A C 2.477 179.982 177.584 -0.133 0.000 1.175 55 A CA 1.153 53.151 52.037 -0.065 0.000 0.627 55 A CB -0.637 18.336 19.000 -0.045 0.000 0.815 55 A HN 0.102 nan 8.150 nan 0.000 0.443 56 V N -0.028 119.731 119.914 -0.258 0.000 2.358 56 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 56 V C 2.506 178.391 176.094 -0.349 0.000 1.047 56 V CA 2.321 64.364 62.300 -0.428 0.000 1.035 56 V CB -0.616 30.639 31.823 -0.946 0.000 0.658 56 V HN 0.614 nan 8.190 nan 0.000 0.452 57 K N 0.580 120.825 120.400 -0.258 0.000 2.032 57 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 57 K C 2.041 178.636 176.600 -0.008 0.000 1.048 57 K CA 1.911 58.190 56.287 -0.014 0.000 0.927 57 K CB -0.190 32.306 32.500 -0.007 0.000 0.712 57 K HN 0.599 nan 8.250 nan 0.000 0.441 58 E N -0.700 119.481 120.200 -0.033 0.000 2.028 58 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 58 E C 1.929 178.513 176.600 -0.026 0.000 0.984 58 E CA 1.473 57.863 56.400 -0.016 0.000 0.800 58 E CB -0.044 29.648 29.700 -0.015 0.000 0.758 58 E HN 0.446 nan 8.360 nan 0.000 0.448 59 S N -0.564 115.107 115.700 -0.048 0.000 2.496 59 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 59 S C 1.697 176.271 174.600 -0.044 0.000 0.996 59 S CA 0.439 58.611 58.200 -0.046 0.000 0.927 59 S CB 0.295 63.461 63.200 -0.056 0.000 0.774 59 S HN 0.388 nan 8.310 nan 0.000 0.524 60 G N 0.746 109.518 108.800 -0.046 0.000 2.198 60 G HA2 0.048 4.008 3.960 -0.000 0.000 0.260 60 G HA3 0.048 4.008 3.960 -0.000 0.000 0.260 60 G C 0.101 174.972 174.900 -0.048 0.000 1.025 60 G CA 0.204 45.289 45.100 -0.025 0.000 0.769 60 G HN 1.511 nan 8.290 nan 0.000 0.507 61 A N -0.948 121.832 122.820 -0.067 0.000 2.572 61 A HA 1.049 5.369 4.320 -0.000 0.000 0.295 61 A C -0.665 176.899 177.584 -0.033 0.000 1.072 61 A CA -0.220 51.752 52.037 -0.109 0.000 0.691 61 A CB 1.545 20.477 19.000 -0.112 0.000 1.291 61 A HN 1.764 nan 8.150 nan 0.000 0.404 62 F N -0.747 119.119 119.950 -0.141 0.000 2.668 62 F HA 0.861 5.388 4.527 -0.000 0.000 0.309 62 F C 0.006 175.751 175.800 -0.091 0.000 1.117 62 F CA -0.586 57.328 58.000 -0.142 0.000 0.951 62 F CB 1.153 40.031 39.000 -0.204 0.000 1.323 62 F HN 0.918 nan 8.300 nan 0.000 0.451 63 G N 0.609 109.520 108.800 0.185 0.000 2.473 63 G HA2 0.659 4.619 3.960 -0.000 0.000 0.321 63 G HA3 0.659 4.619 3.960 -0.000 0.000 0.321 63 G C -2.139 172.879 174.900 0.197 0.000 1.200 63 G CA -1.270 43.899 45.100 0.115 0.000 0.963 63 G HN 0.741 nan 8.290 nan 0.000 0.483 64 V N 0.545 120.544 119.914 0.142 0.000 2.577 64 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 64 V C -0.252 175.914 176.094 0.120 0.000 1.042 64 V CA -0.762 61.613 62.300 0.126 0.000 0.872 64 V CB 1.852 33.737 31.823 0.104 0.000 0.998 64 V HN 0.732 nan 8.190 nan 0.000 0.423 65 S N 3.407 119.182 115.700 0.125 0.000 2.449 65 S HA 0.562 5.032 4.470 -0.000 0.000 0.310 65 S C -0.291 174.428 174.600 0.198 0.000 1.096 65 S CA -0.542 57.734 58.200 0.127 0.000 1.095 65 S CB 1.728 64.971 63.200 0.071 0.000 1.007 65 S HN 0.464 nan 8.310 nan 0.000 0.474 66 V N 5.157 125.189 119.914 0.196 0.000 2.368 66 V HA 0.238 4.358 4.120 -0.000 0.000 0.266 66 V C 0.176 176.298 176.094 0.047 0.000 1.045 66 V CA -0.515 61.887 62.300 0.170 0.000 0.899 66 V CB 0.202 32.142 31.823 0.196 0.000 1.006 66 V HN 0.734 nan 8.190 nan 0.000 0.470 67 L N 5.164 126.365 121.223 -0.037 0.000 2.426 67 L HA 0.292 4.632 4.340 -0.000 0.000 0.271 67 L C 0.969 177.836 176.870 -0.005 0.000 1.169 67 L CA -0.058 54.783 54.840 0.002 0.000 0.836 67 L CB 0.506 42.559 42.059 -0.012 0.000 1.112 67 L HN 0.785 nan 8.230 nan 0.000 0.465 68 E N 2.252 122.469 120.200 0.028 0.000 2.349 68 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 68 E C 0.795 177.399 176.600 0.007 0.000 1.088 68 E CA -0.779 55.634 56.400 0.023 0.000 0.899 68 E CB 1.028 30.755 29.700 0.045 0.000 1.044 68 E HN 0.440 nan 8.360 nan 0.000 0.420 69 L N 1.883 123.112 121.223 0.010 0.000 2.043 69 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 69 L C 1.459 178.328 176.870 -0.001 0.000 1.075 69 L CA 2.000 56.845 54.840 0.009 0.000 0.752 69 L CB -0.527 41.539 42.059 0.013 0.000 0.891 69 L HN 0.725 nan 8.230 nan 0.000 0.432 70 E N -0.845 119.351 120.200 -0.007 0.000 2.403 70 E HA 0.038 4.388 4.350 -0.000 0.000 0.187 70 E C -0.003 176.534 176.600 -0.104 0.000 1.073 70 E CA -0.104 56.280 56.400 -0.027 0.000 0.888 70 E CB -0.241 29.458 29.700 -0.003 0.000 1.035 70 E HN 0.398 nan 8.360 nan 0.000 0.471 71 T N 3.454 117.927 114.554 -0.135 0.000 2.853 71 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 71 T C -2.220 172.351 174.700 -0.216 0.000 0.978 71 T CA -1.091 60.811 62.100 -0.330 0.000 1.152 71 T CB 0.508 69.295 68.868 -0.135 0.000 0.914 71 T HN -0.006 nan 8.240 nan 0.000 0.539 72 P HA 0.153 nan 4.420 nan 0.000 0.269 72 P C 1.165 178.491 177.300 0.044 0.000 1.209 72 P CA -0.425 62.623 63.100 -0.085 0.000 0.776 72 P CB 0.460 32.119 31.700 -0.068 0.000 0.876 73 M N 1.747 121.383 119.600 0.061 0.000 2.213 73 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 73 M C 1.699 178.076 176.300 0.128 0.000 1.062 73 M CA 1.841 57.207 55.300 0.110 0.000 1.105 73 M CB -1.225 31.413 32.600 0.064 0.000 1.385 73 M HN 0.522 nan 8.290 nan 0.000 0.417 74 E N -0.815 119.447 120.200 0.104 0.000 2.204 74 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 74 E C 1.969 178.658 176.600 0.149 0.000 0.989 74 E CA 1.020 57.480 56.400 0.100 0.000 0.824 74 E CB -0.757 28.992 29.700 0.082 0.000 0.756 74 E HN 0.411 nan 8.360 nan 0.000 0.477 75 F N 1.647 121.622 119.950 0.042 0.000 2.206 75 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 75 F C 1.985 177.873 175.800 0.147 0.000 1.090 75 F CA 0.980 59.040 58.000 0.100 0.000 1.323 75 F CB 0.057 39.102 39.000 0.075 0.000 1.028 75 F HN -0.089 nan 8.300 nan 0.000 0.492 76 I N -0.208 120.494 120.570 0.220 0.000 2.315 76 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 76 I C 2.668 178.833 176.117 0.080 0.000 1.117 76 I CA 1.405 62.776 61.300 0.118 0.000 1.404 76 I CB -1.155 36.928 38.000 0.138 0.000 1.071 76 I HN 0.259 nan 8.210 nan 0.000 0.419 77 G N 0.570 109.466 108.800 0.159 0.000 2.422 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 77 G C 1.751 176.635 174.900 -0.026 0.000 1.140 77 G CA 0.469 45.722 45.100 0.256 0.000 0.775 77 G HN 0.296 nan 8.290 nan 0.000 0.545 78 R N -0.558 119.825 120.500 -0.195 0.000 2.091 78 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 78 R C 1.927 177.848 176.300 -0.632 0.000 1.136 78 R CA 1.545 57.347 56.100 -0.497 0.000 0.959 78 R CB -0.385 29.582 30.300 -0.554 0.000 0.856 78 R HN 0.401 nan 8.270 nan 0.000 0.437 79 F N -1.308 118.422 119.950 -0.367 0.000 2.619 79 F HA 0.268 4.795 4.527 -0.000 0.000 0.293 79 F C 2.105 177.719 175.800 -0.310 0.000 1.119 79 F CA 0.738 58.528 58.000 -0.350 0.000 1.445 79 F CB 0.536 39.298 39.000 -0.396 0.000 1.119 79 F HN 0.190 nan 8.300 nan 0.000 0.573 80 G N -1.971 106.703 108.800 -0.210 0.000 3.159 80 G HA2 0.073 4.033 3.960 -0.000 0.000 0.232 80 G HA3 0.073 4.033 3.960 -0.000 0.000 0.232 80 G C 0.468 174.880 174.900 -0.813 0.000 1.116 80 G CA 0.098 44.906 45.100 -0.487 0.000 0.767 80 G HN 0.310 nan 8.290 nan 0.000 0.547 81 F N 0.878 120.760 119.950 -0.112 0.000 2.815 81 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 81 F C 0.806 176.524 175.800 -0.137 0.000 1.179 81 F CA -0.764 57.173 58.000 -0.105 0.000 1.204 81 F CB 0.696 39.638 39.000 -0.097 0.000 1.050 81 F HN 0.012 nan 8.300 nan 0.000 0.510 82 R N -0.916 119.542 120.500 -0.070 0.000 2.728 82 R HA 0.503 4.843 4.340 -0.000 0.000 0.274 82 R C -1.589 174.676 176.300 -0.057 0.000 1.030 82 R CA -1.144 54.910 56.100 -0.076 0.000 0.876 82 R CB 1.486 31.671 30.300 -0.192 0.000 1.259 82 R HN -0.070 nan 8.270 nan 0.000 0.468 83 K N 0.471 120.869 120.400 -0.004 0.000 2.156 83 K HA 0.280 4.599 4.320 -0.000 0.000 0.271 83 K C 0.501 177.134 176.600 0.055 0.000 0.995 83 K CA -0.541 55.757 56.287 0.019 0.000 0.890 83 K CB 1.851 34.367 32.500 0.027 0.000 1.073 83 K HN 0.543 nan 8.250 nan 0.000 0.454 84 S N 0.709 116.445 115.700 0.061 0.000 2.400 84 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 84 S C 1.810 176.467 174.600 0.096 0.000 1.025 84 S CA 1.853 60.114 58.200 0.102 0.000 0.993 84 S CB -0.139 63.142 63.200 0.135 0.000 0.808 84 S HN 0.794 nan 8.310 nan 0.000 0.478 85 S N 0.960 116.701 115.700 0.069 0.000 2.522 85 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 85 S C 1.194 175.823 174.600 0.050 0.000 0.986 85 S CA 0.316 58.547 58.200 0.051 0.000 0.929 85 S CB -0.152 63.070 63.200 0.037 0.000 0.769 85 S HN 0.583 nan 8.310 nan 0.000 0.529 86 E N -0.680 119.564 120.200 0.073 0.000 2.490 86 E HA 0.344 4.694 4.350 -0.000 0.000 0.209 86 E C -0.736 175.941 176.600 0.130 0.000 0.971 86 E CA -0.160 56.288 56.400 0.081 0.000 0.988 86 E CB 0.570 30.317 29.700 0.078 0.000 1.029 86 E HN 0.551 nan 8.360 nan 0.000 0.496 87 F N 1.624 121.558 119.950 -0.027 0.000 2.574 87 F HA 0.233 4.760 4.527 -0.000 0.000 0.313 87 F C -0.932 174.838 175.800 -0.049 0.000 1.130 87 F CA -0.993 56.980 58.000 -0.045 0.000 0.936 87 F CB 1.640 40.597 39.000 -0.072 0.000 1.219 87 F HN -0.314 nan 8.300 nan 0.000 0.445 88 E N 6.221 126.174 120.200 -0.412 0.000 1.775 88 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 88 E C 0.607 177.175 176.600 -0.053 0.000 1.191 88 E CA 0.056 56.354 56.400 -0.170 0.000 1.048 88 E CB 0.506 30.083 29.700 -0.205 0.000 1.081 88 E HN 0.742 nan 8.360 nan 0.000 0.434 89 K N 0.548 121.004 120.400 0.093 0.000 2.147 89 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 89 K C 1.097 177.444 176.600 -0.421 0.000 1.049 89 K CA 1.112 57.254 56.287 -0.242 0.000 0.936 89 K CB 0.006 32.112 32.500 -0.657 0.000 0.722 89 K HN 0.237 nan 8.250 nan 0.000 0.446 90 F N 0.977 120.883 119.950 -0.074 0.000 2.664 90 F HA 0.026 4.553 4.527 -0.000 0.000 0.296 90 F C 0.704 176.576 175.800 0.119 0.000 1.125 90 F CA -0.319 57.677 58.000 -0.007 0.000 1.444 90 F CB -0.126 38.732 39.000 -0.238 0.000 1.114 90 F HN -0.080 nan 8.300 nan 0.000 0.576 91 D N 0.112 120.630 120.400 0.196 0.000 2.358 91 D HA 0.357 4.997 4.640 -0.000 0.000 0.258 91 D C 1.077 177.458 176.300 0.135 0.000 1.223 91 D CA 1.079 55.170 54.000 0.151 0.000 0.886 91 D CB 0.472 41.293 40.800 0.035 0.000 1.120 91 D HN 0.386 nan 8.370 nan 0.000 0.482 92 G N 2.104 111.009 108.800 0.175 0.000 2.179 92 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.220 92 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.220 92 G C -0.075 174.961 174.900 0.227 0.000 0.990 92 G CA 0.093 45.292 45.100 0.165 0.000 0.646 92 G HN 0.609 nan 8.290 nan 0.000 0.517 93 V N 0.475 120.572 119.914 0.304 0.000 2.769 93 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 93 V C 0.075 176.421 176.094 0.420 0.000 1.061 93 V CA -1.012 61.526 62.300 0.396 0.000 0.931 93 V CB 1.957 34.062 31.823 0.470 0.000 1.010 93 V HN 0.340 nan 8.190 nan 0.000 0.433 94 E N 3.243 123.635 120.200 0.321 0.000 2.259 94 E HA 0.556 4.906 4.350 -0.000 0.000 0.281 94 E C -1.370 175.443 176.600 0.356 0.000 1.027 94 E CA -0.150 56.385 56.400 0.224 0.000 0.838 94 E CB 1.085 30.841 29.700 0.094 0.000 1.066 94 E HN 0.657 nan 8.360 nan 0.000 0.401 95 Y N 0.219 120.614 120.300 0.159 0.000 2.689 95 Y HA 0.538 5.088 4.550 -0.000 0.000 0.333 95 Y C -1.214 174.748 175.900 0.103 0.000 1.208 95 Y CA -1.445 56.754 58.100 0.165 0.000 1.055 95 Y CB 1.159 39.788 38.460 0.281 0.000 1.304 95 Y HN 0.395 nan 8.280 nan 0.000 0.455 96 K N -0.392 120.134 120.400 0.211 0.000 2.439 96 K HA 0.792 5.112 4.320 -0.000 0.000 0.260 96 K C -1.560 175.142 176.600 0.171 0.000 1.032 96 K CA -1.020 55.309 56.287 0.072 0.000 0.882 96 K CB 2.139 34.661 32.500 0.036 0.000 1.420 96 K HN 0.656 nan 8.250 nan 0.000 0.455 97 T N 0.850 115.456 114.554 0.087 0.000 2.771 97 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 97 T C 0.179 174.901 174.700 0.037 0.000 0.982 97 T CA -0.589 61.556 62.100 0.075 0.000 0.978 97 T CB 1.352 70.248 68.868 0.046 0.000 0.930 97 T HN 0.690 nan 8.240 nan 0.000 0.447 98 G N 1.433 110.249 108.800 0.028 0.000 2.621 98 G HA2 0.242 4.202 3.960 -0.000 0.000 0.271 98 G HA3 0.242 4.202 3.960 -0.000 0.000 0.271 98 G C 0.821 175.714 174.900 -0.013 0.000 1.236 98 G CA -0.670 44.433 45.100 0.004 0.000 0.958 98 G HN 0.726 nan 8.290 nan 0.000 0.512 99 K N -0.974 119.413 120.400 -0.022 0.000 2.147 99 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 99 K C 2.645 179.223 176.600 -0.037 0.000 1.049 99 K CA 1.808 58.078 56.287 -0.028 0.000 0.936 99 K CB -0.162 32.319 32.500 -0.032 0.000 0.722 99 K HN 0.603 nan 8.250 nan 0.000 0.446 100 T N -3.011 111.512 114.554 -0.050 0.000 3.118 100 T HA 0.131 4.481 4.350 -0.000 0.000 0.260 100 T C 1.419 176.089 174.700 -0.050 0.000 1.139 100 T CA 0.659 62.722 62.100 -0.061 0.000 1.085 100 T CB 0.299 69.111 68.868 -0.094 0.000 0.934 100 T HN 0.378 nan 8.240 nan 0.000 0.518 101 G N 0.835 109.613 108.800 -0.037 0.000 2.194 101 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 101 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 101 G C 0.193 175.072 174.900 -0.035 0.000 0.987 101 G CA 0.037 45.118 45.100 -0.032 0.000 0.635 101 G HN 1.437 nan 8.290 nan 0.000 0.520 102 V N -0.817 119.075 119.914 -0.036 0.000 2.881 102 V HA 0.757 4.877 4.120 -0.000 0.000 0.303 102 V C -1.737 174.352 176.094 -0.008 0.000 1.070 102 V CA -1.807 60.472 62.300 -0.035 0.000 1.074 102 V CB 1.316 33.123 31.823 -0.026 0.000 1.012 102 V HN 0.189 nan 8.190 nan 0.000 0.482 103 P HA 0.424 nan 4.420 nan 0.000 0.279 103 P C -1.028 176.344 177.300 0.120 0.000 1.239 103 P CA -0.280 62.830 63.100 0.016 0.000 0.789 103 P CB 1.063 32.559 31.700 -0.340 0.000 0.933 104 L N 3.245 124.588 121.223 0.200 0.000 2.318 104 L HA 0.308 4.648 4.340 -0.000 0.000 0.277 104 L C 0.028 177.048 176.870 0.249 0.000 1.008 104 L CA -1.154 53.790 54.840 0.174 0.000 0.846 104 L CB 1.843 43.973 42.059 0.119 0.000 1.220 104 L HN 0.076 nan 8.230 nan 0.000 0.423 105 V N 2.427 122.474 119.914 0.222 0.000 2.439 105 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 105 V C 1.378 177.584 176.094 0.186 0.000 1.040 105 V CA 0.471 62.920 62.300 0.248 0.000 1.002 105 V CB 1.041 32.932 31.823 0.113 0.000 1.000 105 V HN 0.937 nan 8.190 nan 0.000 0.477 106 T N 0.928 115.596 114.554 0.190 0.000 3.037 106 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 106 T C 0.816 175.543 174.700 0.045 0.000 1.073 106 T CA 0.010 62.172 62.100 0.104 0.000 1.091 106 T CB 0.065 68.981 68.868 0.080 0.000 0.935 106 T HN 0.556 nan 8.240 nan 0.000 0.488 107 Q N 1.189 121.024 119.800 0.057 0.000 2.289 107 Q HA -0.014 4.326 4.340 -0.000 0.000 0.273 107 Q C -0.207 175.643 176.000 -0.250 0.000 1.029 107 Q CA 0.028 55.731 55.803 -0.166 0.000 0.896 107 Q CB -0.052 28.620 28.738 -0.109 0.000 1.182 107 Q HN 0.520 nan 8.270 nan 0.000 0.385 108 H N -0.481 118.472 119.070 -0.195 0.000 3.047 108 H HA -0.218 4.338 4.556 -0.000 0.000 0.263 108 H C -0.902 174.386 175.328 -0.067 0.000 1.168 108 H CA 0.956 56.880 56.048 -0.206 0.000 1.152 108 H CB -1.722 27.768 29.762 -0.454 0.000 1.278 108 H HN 0.589 nan 8.280 nan 0.000 0.339 109 A N 0.466 123.311 122.820 0.041 0.000 2.292 109 A HA 0.537 4.857 4.320 -0.000 0.000 0.319 109 A C 1.332 178.944 177.584 0.047 0.000 1.206 109 A CA -0.052 52.023 52.037 0.064 0.000 0.835 109 A CB 1.168 20.214 19.000 0.076 0.000 1.164 109 A HN 0.049 nan 8.150 nan 0.000 0.505 110 V N 1.332 121.277 119.914 0.053 0.000 2.719 110 V HA 0.265 4.385 4.120 -0.000 0.000 0.252 110 V C 1.177 177.302 176.094 0.052 0.000 1.065 110 V CA 1.990 64.317 62.300 0.046 0.000 1.086 110 V CB -0.715 31.135 31.823 0.046 0.000 0.700 110 V HN 1.145 nan 8.190 nan 0.000 0.467 111 A N -0.493 122.368 122.820 0.068 0.000 2.612 111 A HA 0.713 5.033 4.320 -0.000 0.000 0.293 111 A C -1.180 176.453 177.584 0.082 0.000 1.075 111 A CA -0.146 51.932 52.037 0.070 0.000 0.680 111 A CB 1.892 20.937 19.000 0.076 0.000 1.279 111 A HN 0.554 nan 8.150 nan 0.000 0.411 112 V N -1.012 118.943 119.914 0.068 0.000 2.823 112 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 112 V C -0.695 175.429 176.094 0.050 0.000 1.072 112 V CA -0.723 61.619 62.300 0.069 0.000 0.937 112 V CB 1.435 33.297 31.823 0.065 0.000 1.013 112 V HN 0.799 nan 8.190 nan 0.000 0.430 113 I N 2.859 123.456 120.570 0.045 0.000 2.686 113 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 113 I C -0.555 175.546 176.117 -0.026 0.000 1.114 113 I CA -0.467 60.840 61.300 0.010 0.000 1.038 113 I CB 2.445 40.457 38.000 0.019 0.000 1.238 113 I HN 1.002 nan 8.210 nan 0.000 0.420 114 E N 5.365 125.516 120.200 -0.081 0.000 2.238 114 E HA 0.893 5.243 4.350 -0.000 0.000 0.267 114 E C -1.490 174.944 176.600 -0.276 0.000 0.887 114 E CA -1.008 55.298 56.400 -0.158 0.000 0.769 114 E CB 2.784 32.421 29.700 -0.105 0.000 1.187 114 E HN 0.607 nan 8.360 nan 0.000 0.416 115 A N 2.398 124.910 122.820 -0.512 0.000 2.556 115 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 115 A C -1.311 175.929 177.584 -0.572 0.000 1.091 115 A CA -1.116 50.562 52.037 -0.598 0.000 0.704 115 A CB 1.513 19.977 19.000 -0.893 0.000 1.300 115 A HN 0.702 nan 8.150 nan 0.000 0.406 116 K N 0.848 121.042 120.400 -0.344 0.000 2.182 116 K HA 0.681 5.001 4.320 -0.000 0.000 0.262 116 K C -1.029 175.487 176.600 -0.139 0.000 0.957 116 K CA -0.671 55.489 56.287 -0.212 0.000 0.842 116 K CB 1.794 34.220 32.500 -0.123 0.000 1.099 116 K HN 0.237 nan 8.250 nan 0.000 0.438 117 V N 3.649 123.536 119.914 -0.045 0.000 2.479 117 V HA -0.028 4.092 4.120 -0.000 0.000 0.281 117 V C 1.129 177.259 176.094 0.059 0.000 1.031 117 V CA -0.208 62.143 62.300 0.084 0.000 1.038 117 V CB 0.879 32.805 31.823 0.171 0.000 0.981 117 V HN 0.816 nan 8.190 nan 0.000 0.478 118 V N 1.739 121.693 119.914 0.067 0.000 3.645 118 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 118 V C 0.421 176.544 176.094 0.050 0.000 1.356 118 V CA 0.378 62.703 62.300 0.041 0.000 1.051 118 V CB -0.172 31.664 31.823 0.020 0.000 0.828 118 V HN 0.760 nan 8.190 nan 0.000 0.441 119 K N 0.374 120.819 120.400 0.074 0.000 2.562 119 K HA 0.504 4.824 4.320 -0.000 0.000 0.267 119 K C -1.619 175.011 176.600 0.049 0.000 0.938 119 K CA -0.403 55.914 56.287 0.049 0.000 0.840 119 K CB 2.687 35.204 32.500 0.028 0.000 1.390 119 K HN 0.383 nan 8.250 nan 0.000 0.428 120 E N 2.039 122.237 120.200 -0.004 0.000 2.210 120 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 120 E C -1.395 175.133 176.600 -0.121 0.000 0.883 120 E CA -0.865 55.467 56.400 -0.114 0.000 0.761 120 E CB 2.044 31.668 29.700 -0.126 0.000 1.156 120 E HN 0.405 nan 8.360 nan 0.000 0.412 121 C N 2.769 121.969 119.300 -0.167 0.000 2.291 121 C HA 0.217 4.677 4.460 -0.000 0.000 0.322 121 C C -0.158 174.755 174.990 -0.128 0.000 1.205 121 C CA -1.021 57.932 59.018 -0.109 0.000 1.495 121 C CB 0.137 27.837 27.740 -0.066 0.000 2.127 121 C HN 0.671 nan 8.230 nan 0.000 0.452 122 D N 2.319 122.662 120.400 -0.094 0.000 2.358 122 D HA 0.129 4.769 4.640 -0.000 0.000 0.258 122 D C 0.714 176.989 176.300 -0.043 0.000 1.223 122 D CA 0.270 54.227 54.000 -0.071 0.000 0.886 122 D CB 1.177 41.950 40.800 -0.046 0.000 1.120 122 D HN 0.517 nan 8.370 nan 0.000 0.482 123 V N 1.888 121.784 119.914 -0.031 0.000 3.006 123 V HA 0.557 4.677 4.120 -0.000 0.000 0.357 123 V C 1.092 177.186 176.094 -0.000 0.000 1.377 123 V CA 0.398 62.688 62.300 -0.018 0.000 1.198 123 V CB 0.010 31.817 31.823 -0.026 0.000 1.216 123 V HN 0.753 nan 8.190 nan 0.000 0.520 124 G N 2.123 110.925 108.800 0.002 0.000 3.597 124 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.256 124 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.256 124 G C 1.079 175.989 174.900 0.017 0.000 1.792 124 G CA 0.807 45.911 45.100 0.007 0.000 1.219 124 G HN 1.223 nan 8.290 nan 0.000 0.577 125 T N -0.933 113.662 114.554 0.068 0.000 3.055 125 T HA 0.378 4.728 4.350 -0.000 0.000 0.265 125 T C 0.912 175.609 174.700 -0.004 0.000 1.111 125 T CA 1.960 64.095 62.100 0.058 0.000 1.118 125 T CB -0.078 68.876 68.868 0.143 0.000 0.909 125 T HN 0.824 nan 8.240 nan 0.000 0.501 126 H N -0.193 118.829 119.070 -0.080 0.000 2.894 126 H HA 0.661 5.217 4.556 -0.000 0.000 0.368 126 H C -0.770 174.515 175.328 -0.071 0.000 1.181 126 H CA -0.671 55.334 56.048 -0.072 0.000 1.146 126 H CB 1.848 31.584 29.762 -0.042 0.000 1.839 126 H HN -0.015 nan 8.280 nan 0.000 0.557 127 T N 1.992 116.589 114.554 0.072 0.000 2.792 127 T HA 0.311 4.660 4.350 -0.000 0.000 0.280 127 T C -0.710 173.787 174.700 -0.338 0.000 0.990 127 T CA -0.660 61.318 62.100 -0.204 0.000 0.960 127 T CB 0.909 69.500 68.868 -0.461 0.000 0.939 127 T HN 0.238 nan 8.240 nan 0.000 0.439 128 L N 4.588 125.626 121.223 -0.308 0.000 2.261 128 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 128 L C -1.313 175.352 176.870 -0.342 0.000 1.059 128 L CA -0.291 54.415 54.840 -0.223 0.000 0.816 128 L CB -0.396 41.603 42.059 -0.099 0.000 1.191 128 L HN 0.505 nan 8.230 nan 0.000 0.431 129 F N 4.636 124.509 119.950 -0.128 0.000 2.408 129 F HA 0.461 4.988 4.527 0.000 0.000 0.344 129 F C 0.186 175.951 175.800 -0.058 0.000 1.112 129 F CA -0.592 57.350 58.000 -0.096 0.000 1.096 129 F CB 1.419 40.319 39.000 -0.167 0.000 1.129 129 F HN 0.085 nan 8.300 nan 0.000 0.486 130 V N 3.106 123.134 119.914 0.190 0.000 2.370 130 V HA 0.671 4.790 4.120 -0.000 0.000 0.279 130 V C 0.313 176.542 176.094 0.226 0.000 1.029 130 V CA -0.611 61.774 62.300 0.142 0.000 0.870 130 V CB 1.147 33.007 31.823 0.061 0.000 0.984 130 V HN 0.892 nan 8.190 nan 0.000 0.451 131 G N 3.070 112.027 108.800 0.262 0.000 2.452 131 G HA2 0.587 4.547 3.960 -0.000 0.000 0.324 131 G HA3 0.587 4.547 3.960 -0.000 0.000 0.324 131 G C -0.893 173.983 174.900 -0.040 0.000 1.214 131 G CA -0.478 44.666 45.100 0.073 0.000 0.947 131 G HN 0.680 nan 8.290 nan 0.000 0.478 132 E N 1.464 121.614 120.200 -0.083 0.000 2.229 132 E HA 0.507 4.857 4.350 -0.000 0.000 0.283 132 E C 0.545 177.071 176.600 -0.124 0.000 1.030 132 E CA -0.675 55.682 56.400 -0.072 0.000 0.836 132 E CB 0.982 30.651 29.700 -0.052 0.000 1.068 132 E HN 0.588 nan 8.360 nan 0.000 0.401 133 A N 3.577 126.339 122.820 -0.098 0.000 2.520 133 A HA 0.141 4.461 4.320 -0.000 0.000 0.245 133 A C 0.922 178.449 177.584 -0.094 0.000 1.072 133 A CA 0.068 52.038 52.037 -0.111 0.000 0.761 133 A CB 0.427 19.388 19.000 -0.064 0.000 1.004 133 A HN 0.699 nan 8.150 nan 0.000 0.499 134 V N -1.234 118.614 119.914 -0.109 0.000 3.570 134 V HA 0.353 4.473 4.120 -0.000 0.000 0.257 134 V C 0.235 176.294 176.094 -0.059 0.000 1.272 134 V CA 0.907 63.158 62.300 -0.081 0.000 1.079 134 V CB 0.022 31.790 31.823 -0.092 0.000 0.829 134 V HN 0.739 nan 8.190 nan 0.000 0.454 135 D N -0.549 119.815 120.400 -0.060 0.000 2.623 135 D HA 0.783 5.423 4.640 -0.000 0.000 0.241 135 D C -1.280 175.003 176.300 -0.028 0.000 1.241 135 D CA 0.561 54.539 54.000 -0.036 0.000 0.788 135 D CB 2.340 43.121 40.800 -0.030 0.000 1.413 135 D HN 0.596 nan 8.370 nan 0.000 0.429 136 A N 1.577 124.390 122.820 -0.011 0.000 2.566 136 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 136 A C -1.443 176.148 177.584 0.012 0.000 1.059 136 A CA -0.611 51.428 52.037 0.003 0.000 0.691 136 A CB 1.691 20.695 19.000 0.006 0.000 1.282 136 A HN 0.429 nan 8.150 nan 0.000 0.401 137 E N 1.406 121.619 120.200 0.022 0.000 2.321 137 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 137 E C -1.805 174.813 176.600 0.031 0.000 0.902 137 E CA -0.568 55.846 56.400 0.023 0.000 0.758 137 E CB 2.188 31.900 29.700 0.020 0.000 1.213 137 E HN 0.499 nan 8.360 nan 0.000 0.426 138 V N 6.130 126.061 119.914 0.028 0.000 2.432 138 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 138 V C 0.899 177.009 176.094 0.026 0.000 1.043 138 V CA -0.094 62.225 62.300 0.031 0.000 0.925 138 V CB 1.210 33.050 31.823 0.029 0.000 0.985 138 V HN 0.775 nan 8.190 nan 0.000 0.466 139 L N 3.539 124.779 121.223 0.028 0.000 2.537 139 L HA 0.354 4.694 4.340 -0.000 0.000 0.224 139 L C 0.711 177.590 176.870 0.015 0.000 1.065 139 L CA 0.502 55.355 54.840 0.021 0.000 0.860 139 L CB 0.102 42.175 42.059 0.023 0.000 1.086 139 L HN 0.535 nan 8.230 nan 0.000 0.482 140 K N -0.812 119.600 120.400 0.019 0.000 2.509 140 K HA 0.193 4.513 4.320 -0.000 0.000 0.266 140 K C -0.542 176.069 176.600 0.019 0.000 0.987 140 K CA -0.691 55.605 56.287 0.015 0.000 0.868 140 K CB 2.140 34.649 32.500 0.014 0.000 1.421 140 K HN -0.348 nan 8.250 nan 0.000 0.444 141 D N 0.759 121.169 120.400 0.016 0.000 2.339 141 D HA 0.143 4.783 4.640 -0.000 0.000 0.217 141 D C -0.082 176.229 176.300 0.019 0.000 1.050 141 D CA -0.002 54.008 54.000 0.018 0.000 0.856 141 D CB 0.217 41.025 40.800 0.014 0.000 0.922 141 D HN 0.605 nan 8.370 nan 0.000 0.518 142 A N 0.446 123.278 122.820 0.020 0.000 2.386 142 A HA 0.205 4.525 4.320 -0.000 0.000 0.246 142 A C 0.647 178.245 177.584 0.023 0.000 1.089 142 A CA -0.238 51.812 52.037 0.021 0.000 0.790 142 A CB 0.360 19.374 19.000 0.023 0.000 1.042 142 A HN 0.083 nan 8.150 nan 0.000 0.497 143 E N -0.100 120.113 120.200 0.022 0.000 2.390 143 E HA 0.318 4.668 4.350 -0.000 0.000 0.261 143 E C 0.350 176.963 176.600 0.022 0.000 1.076 143 E CA -0.151 56.262 56.400 0.023 0.000 0.905 143 E CB 1.100 30.813 29.700 0.021 0.000 0.984 143 E HN 0.588 nan 8.360 nan 0.000 0.427 144 V N -0.097 119.830 119.914 0.022 0.000 2.904 144 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 144 V C -0.003 176.094 176.094 0.005 0.000 1.067 144 V CA -1.027 61.279 62.300 0.010 0.000 1.044 144 V CB 1.068 32.898 31.823 0.011 0.000 1.050 144 V HN 0.447 nan 8.190 nan 0.000 0.475 145 L N 4.042 125.254 121.223 -0.018 0.000 2.276 145 L HA 0.649 4.989 4.340 -0.000 0.000 0.286 145 L C 0.560 177.429 176.870 -0.001 0.000 1.061 145 L CA 0.597 55.436 54.840 -0.001 0.000 0.807 145 L CB 1.108 43.164 42.059 -0.006 0.000 1.177 145 L HN 1.172 nan 8.230 nan 0.000 0.429 146 T N 1.325 115.913 114.554 0.058 0.000 2.927 146 T HA 0.184 4.534 4.350 -0.000 0.000 0.281 146 T C 0.884 175.705 174.700 0.203 0.000 0.998 146 T CA -0.178 61.990 62.100 0.114 0.000 1.019 146 T CB 0.563 69.508 68.868 0.129 0.000 1.061 146 T HN 0.549 nan 8.240 nan 0.000 0.518 147 Y N 1.541 121.928 120.300 0.146 0.000 2.224 147 Y HA 0.057 4.607 4.550 -0.000 0.000 0.289 147 Y C 2.649 178.736 175.900 0.312 0.000 1.146 147 Y CA 1.706 59.936 58.100 0.216 0.000 1.182 147 Y CB -1.046 37.561 38.460 0.245 0.000 0.983 147 Y HN 0.833 nan 8.280 nan 0.000 0.524 148 A N 0.052 123.008 122.820 0.226 0.000 1.902 148 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 148 A C 1.995 179.621 177.584 0.069 0.000 1.181 148 A CA 1.987 54.089 52.037 0.109 0.000 0.623 148 A CB -0.830 18.242 19.000 0.120 0.000 0.818 148 A HN 0.500 nan 8.150 nan 0.000 0.443 149 D N -1.506 118.946 120.400 0.087 0.000 2.104 149 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 149 D C 1.692 178.014 176.300 0.035 0.000 0.994 149 D CA 1.770 55.803 54.000 0.055 0.000 0.830 149 D CB -0.556 40.284 40.800 0.066 0.000 0.959 149 D HN 0.640 nan 8.370 nan 0.000 0.452 150 Y N 0.841 121.095 120.300 -0.077 0.000 2.207 150 Y HA -0.236 4.313 4.550 -0.000 0.000 0.287 150 Y C 2.192 177.941 175.900 -0.251 0.000 1.156 150 Y CA 1.802 59.813 58.100 -0.148 0.000 1.182 150 Y CB -0.500 37.870 38.460 -0.151 0.000 0.979 150 Y HN 0.107 nan 8.280 nan 0.000 0.521 151 H N -0.469 118.393 119.070 -0.345 0.000 2.457 151 H HA -0.070 4.486 4.556 -0.000 0.000 0.294 151 H C 2.100 177.246 175.328 -0.302 0.000 1.064 151 H CA 1.821 57.614 56.048 -0.425 0.000 1.330 151 H CB -0.098 29.447 29.762 -0.362 0.000 1.395 151 H HN 0.349 nan 8.280 nan 0.000 0.541 152 L N -0.617 120.539 121.223 -0.111 0.000 2.109 152 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 152 L C 2.088 178.875 176.870 -0.139 0.000 1.086 152 L CA 0.929 55.715 54.840 -0.090 0.000 0.760 152 L CB -0.280 41.751 42.059 -0.046 0.000 0.910 152 L HN 0.369 nan 8.230 nan 0.000 0.437 153 M N -0.407 119.078 119.600 -0.193 0.000 2.117 153 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 153 M C 2.241 178.383 176.300 -0.264 0.000 1.065 153 M CA 1.742 56.925 55.300 -0.196 0.000 1.114 153 M CB -0.323 32.174 32.600 -0.172 0.000 1.361 153 M HN 0.086 nan 8.290 nan 0.000 0.408 154 K N 0.521 120.657 120.400 -0.440 0.000 2.103 154 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 154 K C 1.575 178.045 176.600 -0.216 0.000 1.048 154 K CA 1.256 57.307 56.287 -0.393 0.000 0.930 154 K CB -0.169 32.015 32.500 -0.526 0.000 0.716 154 K HN 0.335 nan 8.250 nan 0.000 0.444 155 K N -0.516 119.781 120.400 -0.172 0.000 2.551 155 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 155 K C 0.902 177.450 176.600 -0.087 0.000 1.027 155 K CA 0.521 56.745 56.287 -0.105 0.000 1.059 155 K CB 0.459 32.912 32.500 -0.077 0.000 0.831 155 K HN 0.429 nan 8.250 nan 0.000 0.508 156 G N 1.227 109.968 108.800 -0.099 0.000 2.213 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 156 G C 0.014 174.877 174.900 -0.061 0.000 0.992 156 G CA -0.364 44.692 45.100 -0.074 0.000 0.632 156 G HN 0.117 nan 8.290 nan 0.000 0.511 157 K N 0.506 120.868 120.400 -0.063 0.000 2.230 157 K HA 0.525 4.845 4.320 -0.000 0.000 0.253 157 K C -0.217 176.357 176.600 -0.044 0.000 1.008 157 K CA 0.559 56.818 56.287 -0.046 0.000 0.910 157 K CB 0.953 33.427 32.500 -0.043 0.000 0.994 157 K HN 0.216 nan 8.250 nan 0.000 0.495 158 T N 1.533 116.069 114.554 -0.030 0.000 3.032 158 T HA 0.375 4.725 4.350 -0.000 0.000 0.312 158 T C -2.632 172.059 174.700 -0.015 0.000 1.078 158 T CA -1.524 60.561 62.100 -0.024 0.000 1.028 158 T CB 1.146 70.001 68.868 -0.021 0.000 1.091 158 T HN 0.243 nan 8.240 nan 0.000 0.457 159 P HA 0.400 nan 4.420 nan 0.000 0.269 159 P C -0.972 176.326 177.300 -0.003 0.000 1.209 159 P CA -0.364 62.734 63.100 -0.004 0.000 0.776 159 P CB 0.405 32.105 31.700 -0.001 0.000 0.876 160 R N 1.153 121.653 120.500 -0.001 0.000 2.513 160 R HA 0.713 5.053 4.340 -0.000 0.000 0.301 160 R C -0.492 175.810 176.300 0.003 0.000 0.968 160 R CA -0.145 55.955 56.100 0.000 0.000 0.872 160 R CB 1.045 31.344 30.300 -0.001 0.000 1.177 160 R HN 0.684 nan 8.270 nan 0.000 0.444 161 T N 0.000 114.556 114.554 0.004 0.000 3.816 161 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 161 T CA 0.000 62.103 62.100 0.005 0.000 1.349 161 T CB 0.000 68.872 68.868 0.007 0.000 0.612 161 T HN 0.000 nan 8.240 nan 0.000 0.658