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 2bjy_1_J DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.127 176.094 0.056 0.000 1.182 7 V CA 0.000 62.336 62.300 0.060 0.000 1.235 7 V CB 0.000 31.875 31.823 0.087 0.000 1.184 8 D N 2.716 123.152 120.400 0.060 0.000 2.432 8 D HA 0.472 5.110 4.640 -0.004 0.000 0.258 8 D C 1.079 177.428 176.300 0.082 0.000 1.146 8 D CA 0.483 54.511 54.000 0.047 0.000 1.015 8 D CB 1.351 42.169 40.800 0.030 0.000 1.107 8 D HN 0.494 nan 8.370 nan 0.000 0.529 9 T N -0.051 114.537 114.554 0.056 0.000 2.665 9 T HA -0.181 4.166 4.350 -0.004 0.000 0.268 9 T C 1.588 176.360 174.700 0.118 0.000 1.035 9 T CA 1.880 64.031 62.100 0.085 0.000 1.151 9 T CB -0.247 68.639 68.868 0.030 0.000 0.862 9 T HN 0.430 nan 8.240 nan 0.000 0.438 10 K N 0.908 121.343 120.400 0.059 0.000 2.009 10 K HA -0.155 4.163 4.320 -0.004 0.000 0.210 10 K C 2.461 179.074 176.600 0.023 0.000 1.049 10 K CA 1.712 58.012 56.287 0.022 0.000 0.929 10 K CB -0.183 32.314 32.500 -0.005 0.000 0.714 10 K HN 0.422 nan 8.250 nan 0.000 0.440 11 E N 0.004 120.238 120.200 0.057 0.000 2.110 11 E HA -0.193 4.155 4.350 -0.004 0.000 0.193 11 E C 1.803 178.484 176.600 0.134 0.000 0.988 11 E CA 1.149 57.599 56.400 0.084 0.000 0.804 11 E CB -0.155 29.604 29.700 0.099 0.000 0.745 11 E HN 0.235 nan 8.360 nan 0.000 0.458 12 F N 0.906 120.879 119.950 0.038 0.000 2.075 12 F HA -0.206 4.318 4.527 -0.004 0.000 0.297 12 F C 1.809 177.659 175.800 0.083 0.000 1.113 12 F CA 1.025 59.056 58.000 0.050 0.000 1.218 12 F CB -0.127 38.876 39.000 0.004 0.000 0.984 12 F HN -0.034 nan 8.300 nan 0.000 0.472 13 L N 0.908 122.154 121.223 0.038 0.000 2.042 13 L HA -0.246 4.092 4.340 -0.004 0.000 0.210 13 L C 2.218 179.030 176.870 -0.096 0.000 1.076 13 L CA 1.643 56.450 54.840 -0.055 0.000 0.749 13 L CB -1.745 40.341 42.059 0.046 0.000 0.893 13 L HN 0.224 nan 8.230 nan 0.000 0.432 14 N N -1.469 117.184 118.700 -0.079 0.000 2.166 14 N HA -0.224 4.514 4.740 -0.004 0.000 0.186 14 N C 2.037 177.629 175.510 0.136 0.000 1.019 14 N CA 1.025 53.992 53.050 -0.138 0.000 0.856 14 N CB -0.174 38.034 38.487 -0.464 0.000 0.993 14 N HN 0.444 nan 8.380 nan 0.000 0.426 15 H N 0.011 119.106 119.070 0.041 0.000 2.389 15 H HA -0.009 4.545 4.556 -0.004 0.000 0.299 15 H C 1.063 176.356 175.328 -0.059 0.000 1.081 15 H CA 1.157 57.243 56.048 0.063 0.000 1.345 15 H CB 0.493 30.223 29.762 -0.052 0.000 1.393 15 H HN 0.251 nan 8.280 nan 0.000 0.520 16 Q N 0.264 119.975 119.800 -0.148 0.000 2.230 16 Q HA -0.051 4.287 4.340 -0.004 0.000 0.202 16 Q C 2.703 178.670 176.000 -0.055 0.000 0.963 16 Q CA 0.521 56.248 55.803 -0.126 0.000 0.866 16 Q CB -0.411 28.196 28.738 -0.218 0.000 0.931 16 Q HN 0.336 nan 8.270 nan 0.000 0.452 17 V N 1.408 121.310 119.914 -0.021 0.000 2.295 17 V HA -0.275 3.842 4.120 -0.004 0.000 0.246 17 V C 2.379 178.387 176.094 -0.143 0.000 1.049 17 V CA 1.867 64.154 62.300 -0.022 0.000 1.024 17 V CB -1.139 30.739 31.823 0.093 0.000 0.648 17 V HN 0.330 nan 8.190 nan 0.000 0.447 18 A N 0.319 123.164 122.820 0.042 0.000 1.865 18 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 18 A C 2.101 179.576 177.584 -0.182 0.000 1.191 18 A CA 2.185 54.221 52.037 -0.002 0.000 0.623 18 A CB -0.784 18.246 19.000 0.050 0.000 0.826 18 A HN 0.574 nan 8.150 nan 0.000 0.444 19 N N -0.065 118.526 118.700 -0.182 0.000 2.036 19 N HA -0.141 4.597 4.740 -0.004 0.000 0.195 19 N C 1.512 176.968 175.510 -0.089 0.000 1.037 19 N CA 1.412 54.380 53.050 -0.137 0.000 0.855 19 N CB -0.546 37.885 38.487 -0.094 0.000 1.033 19 N HN 0.278 nan 8.380 nan 0.000 0.423 20 L N 1.907 123.086 121.223 -0.073 0.000 2.083 20 L HA -0.066 4.272 4.340 -0.004 0.000 0.209 20 L C 1.885 178.665 176.870 -0.150 0.000 1.083 20 L CA 1.312 56.136 54.840 -0.028 0.000 0.752 20 L CB -1.314 40.740 42.059 -0.008 0.000 0.899 20 L HN 0.260 nan 8.230 nan 0.000 0.433 21 N N -0.573 117.925 118.700 -0.336 0.000 2.166 21 N HA -0.132 4.606 4.740 -0.004 0.000 0.186 21 N C 1.866 177.240 175.510 -0.228 0.000 1.019 21 N CA 1.335 54.115 53.050 -0.450 0.000 0.856 21 N CB 0.110 37.922 38.487 -1.125 0.000 0.993 21 N HN 0.186 nan 8.380 nan 0.000 0.426 22 V N 1.072 120.897 119.914 -0.148 0.000 2.358 22 V HA -0.181 3.937 4.120 -0.004 0.000 0.246 22 V C 2.049 178.139 176.094 -0.007 0.000 1.047 22 V CA 1.158 63.431 62.300 -0.045 0.000 1.035 22 V CB -0.634 31.171 31.823 -0.029 0.000 0.658 22 V HN 0.156 nan 8.190 nan 0.000 0.452 23 F N 1.267 121.090 119.950 -0.212 0.000 2.134 23 F HA -0.178 4.346 4.527 -0.004 0.000 0.299 23 F C 2.527 178.167 175.800 -0.268 0.000 1.097 23 F CA 2.196 60.037 58.000 -0.266 0.000 1.264 23 F CB -0.889 37.900 39.000 -0.351 0.000 1.001 23 F HN 0.080 nan 8.300 nan 0.000 0.479 24 T N -0.183 114.162 114.554 -0.349 0.000 2.720 24 T HA -0.147 4.201 4.350 -0.004 0.000 0.268 24 T C 2.199 176.739 174.700 -0.267 0.000 1.037 24 T CA 1.664 63.485 62.100 -0.465 0.000 1.144 24 T CB -0.473 68.097 68.868 -0.497 0.000 0.864 24 T HN 0.101 nan 8.240 nan 0.000 0.444 25 V N 1.178 121.000 119.914 -0.152 0.000 2.453 25 V HA -0.057 4.061 4.120 -0.004 0.000 0.247 25 V C 2.479 178.491 176.094 -0.138 0.000 1.048 25 V CA 1.458 63.717 62.300 -0.068 0.000 1.049 25 V CB -0.422 31.416 31.823 0.024 0.000 0.672 25 V HN 0.422 nan 8.190 nan 0.000 0.457 26 K N 0.090 120.405 120.400 -0.141 0.000 2.097 26 K HA -0.128 4.190 4.320 -0.004 0.000 0.205 26 K C 2.104 178.553 176.600 -0.252 0.000 1.050 26 K CA 1.484 57.697 56.287 -0.123 0.000 0.938 26 K CB -0.191 32.295 32.500 -0.023 0.000 0.718 26 K HN 0.412 nan 8.250 nan 0.000 0.442 27 I N 0.228 120.540 120.570 -0.430 0.000 2.163 27 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 27 I C 2.183 178.043 176.117 -0.429 0.000 1.085 27 I CA 1.542 62.550 61.300 -0.486 0.000 1.347 27 I CB -0.358 37.275 38.000 -0.611 0.000 1.044 27 I HN 0.340 nan 8.210 nan 0.000 0.408 28 H N -0.246 118.467 119.070 -0.594 0.000 2.352 28 H HA -0.252 4.301 4.556 -0.005 0.000 0.299 28 H C 2.358 176.940 175.328 -1.244 0.000 1.097 28 H CA 1.481 56.815 56.048 -1.190 0.000 1.311 28 H CB 0.072 28.930 29.762 -1.507 0.000 1.377 28 H HN 0.374 nan 8.280 nan 0.000 0.504 29 Q N 0.940 120.447 119.800 -0.487 0.000 2.061 29 Q HA -0.179 4.159 4.340 -0.004 0.000 0.204 29 Q C 2.215 178.197 176.000 -0.029 0.000 0.984 29 Q CA 1.876 57.640 55.803 -0.064 0.000 0.846 29 Q CB -0.059 28.732 28.738 0.089 0.000 0.902 29 Q HN 0.511 nan 8.270 nan 0.000 0.421 30 I N 0.291 120.781 120.570 -0.134 0.000 2.127 30 I HA -0.226 3.942 4.170 -0.004 0.000 0.241 30 I C 2.413 178.443 176.117 -0.146 0.000 1.075 30 I CA 1.233 62.468 61.300 -0.109 0.000 1.334 30 I CB -0.764 37.136 38.000 -0.166 0.000 1.040 30 I HN 0.415 nan 8.210 nan 0.000 0.405 31 G N 0.211 108.849 108.800 -0.270 0.000 2.442 31 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.219 31 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.219 31 G C 1.278 176.105 174.900 -0.122 0.000 1.141 31 G CA 0.379 45.316 45.100 -0.272 0.000 0.763 31 G HN 0.308 nan 8.290 nan 0.000 0.554 32 W N -0.352 120.823 121.300 -0.207 0.000 2.443 32 W HA 0.218 4.875 4.660 -0.005 0.000 0.296 32 W C 1.903 178.176 176.519 -0.409 0.000 1.202 32 W CA 0.183 57.317 57.345 -0.351 0.000 1.312 32 W CB -0.918 28.207 29.460 -0.559 0.000 1.120 32 W HN 0.316 nan 8.180 nan 0.000 0.536 33 Y N 0.203 120.487 120.300 -0.027 0.000 2.462 33 Y HA 0.106 4.654 4.550 -0.004 0.000 0.261 33 Y C 1.487 177.325 175.900 -0.102 0.000 1.146 33 Y CA -0.321 57.615 58.100 -0.274 0.000 1.283 33 Y CB -0.303 37.549 38.460 -1.014 0.000 1.090 33 Y HN -0.277 nan 8.280 nan 0.000 0.526 34 M N 0.711 120.398 119.600 0.145 0.000 2.248 34 M HA 0.287 4.764 4.480 -0.004 0.000 0.345 34 M C -0.536 175.944 176.300 0.300 0.000 1.243 34 M CA 0.884 56.297 55.300 0.189 0.000 1.090 34 M CB 0.666 33.320 32.600 0.089 0.000 1.683 34 M HN 0.013 nan 8.290 nan 0.000 0.450 35 R N 1.671 122.301 120.500 0.215 0.000 2.808 35 R HA 0.908 5.246 4.340 -0.004 0.000 0.272 35 R C -0.452 175.931 176.300 0.138 0.000 0.995 35 R CA -0.398 55.785 56.100 0.138 0.000 0.917 35 R CB 2.389 32.731 30.300 0.070 0.000 1.217 35 R HN 1.117 nan 8.270 nan 0.000 0.471 36 G N -0.216 108.643 108.800 0.098 0.000 2.462 36 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.685 36 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.685 36 G C -0.022 175.011 174.900 0.221 0.000 1.295 36 G CA -0.650 44.503 45.100 0.089 0.000 0.941 36 G HN 0.870 nan 8.290 nan 0.000 0.554 37 H N -0.037 119.110 119.070 0.129 0.000 2.518 37 H HA -0.039 4.516 4.556 -0.001 0.000 0.289 37 H C 2.087 177.532 175.328 0.196 0.000 1.051 37 H CA 1.374 57.514 56.048 0.152 0.000 1.280 37 H CB 0.212 30.052 29.762 0.129 0.000 1.380 37 H HN 0.415 nan 8.280 nan 0.000 0.566 38 N N 0.212 119.099 118.700 0.312 0.000 2.268 38 N HA -0.008 4.730 4.740 -0.004 0.000 0.204 38 N C 0.843 176.427 175.510 0.124 0.000 1.124 38 N CA -0.281 52.919 53.050 0.251 0.000 0.838 38 N CB 0.133 38.819 38.487 0.330 0.000 0.994 38 N HN 0.186 nan 8.380 nan 0.000 0.489 39 F N 0.902 120.828 119.950 -0.040 0.000 2.065 39 F HA -0.254 4.269 4.527 -0.006 0.000 0.298 39 F C 1.255 176.906 175.800 -0.247 0.000 1.112 39 F CA 1.766 59.628 58.000 -0.229 0.000 1.212 39 F CB -0.175 38.551 39.000 -0.458 0.000 0.975 39 F HN 0.002 nan 8.300 nan 0.000 0.476 40 F N -0.592 119.395 119.950 0.061 0.000 2.098 40 F HA -0.122 4.408 4.527 0.006 0.000 0.294 40 F C 2.882 178.620 175.800 -0.104 0.000 1.107 40 F CA 1.623 59.600 58.000 -0.038 0.000 1.234 40 F CB -1.441 37.617 39.000 0.097 0.000 1.002 40 F HN 0.005 nan 8.300 nan 0.000 0.472 41 T N 0.259 114.902 114.554 0.148 0.000 2.684 41 T HA -0.142 4.206 4.350 -0.004 0.000 0.267 41 T C 1.958 176.626 174.700 -0.052 0.000 1.036 41 T CA 1.301 63.433 62.100 0.054 0.000 1.148 41 T CB -0.253 68.665 68.868 0.085 0.000 0.863 41 T HN 0.012 nan 8.240 nan 0.000 0.436 42 L N 0.856 122.004 121.223 -0.124 0.000 2.313 42 L HA 0.250 4.588 4.340 -0.004 0.000 0.214 42 L C 2.967 179.701 176.870 -0.227 0.000 1.119 42 L CA 1.592 56.322 54.840 -0.183 0.000 0.809 42 L CB -1.826 40.085 42.059 -0.247 0.000 0.933 42 L HN 0.501 nan 8.230 nan 0.000 0.449 43 G N -0.258 108.331 108.800 -0.351 0.000 2.402 43 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.216 43 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.216 43 G C 1.520 176.295 174.900 -0.208 0.000 1.162 43 G CA 0.344 45.195 45.100 -0.416 0.000 0.777 43 G HN 0.392 nan 8.290 nan 0.000 0.539 44 E N -0.075 120.052 120.200 -0.123 0.000 2.106 44 E HA -0.046 4.302 4.350 -0.004 0.000 0.192 44 E C 2.393 178.971 176.600 -0.036 0.000 0.984 44 E CA 0.876 57.247 56.400 -0.049 0.000 0.806 44 E CB 0.002 29.699 29.700 -0.006 0.000 0.750 44 E HN 0.230 nan 8.360 nan 0.000 0.458 45 K N 0.157 120.534 120.400 -0.038 0.000 2.097 45 K HA -0.069 4.249 4.320 -0.004 0.000 0.205 45 K C 1.863 178.474 176.600 0.018 0.000 1.050 45 K CA 0.959 57.257 56.287 0.018 0.000 0.938 45 K CB 0.135 32.664 32.500 0.047 0.000 0.718 45 K HN 0.011 nan 8.250 nan 0.000 0.442 46 M N 1.055 120.613 119.600 -0.069 0.000 2.175 46 M HA -0.117 4.361 4.480 -0.004 0.000 0.264 46 M C 1.214 177.456 176.300 -0.097 0.000 1.063 46 M CA 1.506 56.725 55.300 -0.135 0.000 1.119 46 M CB -0.828 31.643 32.600 -0.215 0.000 1.377 46 M HN 0.115 nan 8.290 nan 0.000 0.415 47 D N 0.824 121.181 120.400 -0.071 0.000 2.123 47 D HA -0.166 4.472 4.640 -0.004 0.000 0.196 47 D C 1.520 177.837 176.300 0.028 0.000 0.992 47 D CA 1.270 55.256 54.000 -0.023 0.000 0.833 47 D CB -0.216 40.571 40.800 -0.021 0.000 0.954 47 D HN 0.325 nan 8.370 nan 0.000 0.455 48 D N 0.307 120.719 120.400 0.019 0.000 2.097 48 D HA -0.106 4.532 4.640 -0.004 0.000 0.195 48 D C 2.257 178.571 176.300 0.024 0.000 0.989 48 D CA 0.295 54.314 54.000 0.033 0.000 0.827 48 D CB -0.352 40.478 40.800 0.050 0.000 0.966 48 D HN 0.098 nan 8.370 nan 0.000 0.456 49 L N 0.111 121.344 121.223 0.016 0.000 2.042 49 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 49 L C 2.299 179.176 176.870 0.011 0.000 1.076 49 L CA 1.332 56.186 54.840 0.023 0.000 0.749 49 L CB -0.912 41.097 42.059 -0.083 0.000 0.893 49 L HN 0.114 nan 8.230 nan 0.000 0.432 50 Y N -0.603 119.575 120.300 -0.203 0.000 2.145 50 Y HA -0.285 4.262 4.550 -0.004 0.000 0.286 50 Y C 2.692 178.484 175.900 -0.180 0.000 1.145 50 Y CA 1.957 59.888 58.100 -0.283 0.000 1.148 50 Y CB -0.121 38.107 38.460 -0.387 0.000 0.981 50 Y HN 0.135 nan 8.280 nan 0.000 0.507 51 S N -0.086 115.607 115.700 -0.011 0.000 2.348 51 S HA -0.258 4.210 4.470 -0.004 0.000 0.221 51 S C 1.945 176.451 174.600 -0.156 0.000 1.033 51 S CA 1.526 59.692 58.200 -0.056 0.000 1.010 51 S CB -0.466 62.738 63.200 0.006 0.000 0.891 51 S HN 0.645 nan 8.310 nan 0.000 0.442 52 E N 0.230 120.331 120.200 -0.165 0.000 2.058 52 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 52 E C 1.643 177.955 176.600 -0.481 0.000 0.997 52 E CA 1.267 57.490 56.400 -0.296 0.000 0.801 52 E CB -0.238 29.276 29.700 -0.311 0.000 0.746 52 E HN 0.534 nan 8.360 nan 0.000 0.450 53 F N 0.328 120.123 119.950 -0.258 0.000 2.293 53 F HA 0.057 4.581 4.527 -0.005 0.000 0.300 53 F C 2.312 177.909 175.800 -0.339 0.000 1.086 53 F CA 0.979 58.809 58.000 -0.284 0.000 1.375 53 F CB -0.412 38.444 39.000 -0.239 0.000 1.045 53 F HN 0.172 nan 8.300 nan 0.000 0.516 54 G N -0.206 108.407 108.800 -0.312 0.000 2.402 54 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.216 54 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.216 54 G C 1.607 176.376 174.900 -0.219 0.000 1.162 54 G CA 0.581 45.475 45.100 -0.343 0.000 0.777 54 G HN 0.230 nan 8.290 nan 0.000 0.539 55 E N 0.660 120.736 120.200 -0.207 0.000 2.072 55 E HA -0.128 4.220 4.350 -0.004 0.000 0.191 55 E C 2.544 179.042 176.600 -0.170 0.000 0.985 55 E CA 0.769 57.083 56.400 -0.144 0.000 0.801 55 E CB -0.416 29.213 29.700 -0.119 0.000 0.750 55 E HN 0.536 nan 8.360 nan 0.000 0.452 56 Q N 0.160 119.745 119.800 -0.359 0.000 2.077 56 Q HA -0.165 4.172 4.340 -0.004 0.000 0.206 56 Q C 2.268 178.114 176.000 -0.257 0.000 0.989 56 Q CA 1.388 56.807 55.803 -0.640 0.000 0.853 56 Q CB -0.221 27.976 28.738 -0.901 0.000 0.907 56 Q HN 0.254 nan 8.270 nan 0.000 0.418 57 M N 0.866 120.369 119.600 -0.162 0.000 2.065 57 M HA -0.222 4.256 4.480 -0.004 0.000 0.259 57 M C 1.451 177.728 176.300 -0.037 0.000 1.069 57 M CA 1.979 57.227 55.300 -0.085 0.000 1.110 57 M CB -0.506 32.014 32.600 -0.133 0.000 1.328 57 M HN 0.086 nan 8.290 nan 0.000 0.405 58 D N 0.101 120.474 120.400 -0.045 0.000 2.104 58 D HA -0.190 4.448 4.640 -0.004 0.000 0.194 58 D C 1.772 178.096 176.300 0.040 0.000 0.994 58 D CA 1.822 55.819 54.000 -0.004 0.000 0.830 58 D CB -0.067 40.724 40.800 -0.014 0.000 0.959 58 D HN 0.544 nan 8.370 nan 0.000 0.452 59 E N -0.628 119.619 120.200 0.079 0.000 2.110 59 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 59 E C 2.297 179.001 176.600 0.173 0.000 0.988 59 E CA 0.703 57.199 56.400 0.160 0.000 0.804 59 E CB 0.119 30.004 29.700 0.308 0.000 0.745 59 E HN 0.149 nan 8.360 nan 0.000 0.458 60 V N 1.289 121.322 119.914 0.199 0.000 2.295 60 V HA -0.287 3.831 4.120 -0.004 0.000 0.246 60 V C 2.306 178.441 176.094 0.068 0.000 1.049 60 V CA 1.913 64.306 62.300 0.154 0.000 1.024 60 V CB -0.688 31.218 31.823 0.138 0.000 0.648 60 V HN 0.338 nan 8.190 nan 0.000 0.447 61 A N -0.522 122.327 122.820 0.049 0.000 1.902 61 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 61 A C 2.168 179.769 177.584 0.027 0.000 1.181 61 A CA 1.920 53.975 52.037 0.032 0.000 0.623 61 A CB -0.484 18.540 19.000 0.039 0.000 0.818 61 A HN 0.629 nan 8.150 nan 0.000 0.443 62 E N -1.092 119.130 120.200 0.036 0.000 2.106 62 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 62 E C 2.283 178.896 176.600 0.023 0.000 0.984 62 E CA 1.169 57.586 56.400 0.029 0.000 0.806 62 E CB -0.096 29.624 29.700 0.034 0.000 0.750 62 E HN 0.468 nan 8.360 nan 0.000 0.458 63 R N 1.146 121.663 120.500 0.030 0.000 2.073 63 R HA -0.110 4.228 4.340 -0.004 0.000 0.229 63 R C 2.150 178.455 176.300 0.009 0.000 1.120 63 R CA 0.801 56.910 56.100 0.017 0.000 0.967 63 R CB -0.671 29.639 30.300 0.016 0.000 0.862 63 R HN 0.151 nan 8.270 nan 0.000 0.436 64 L N -0.026 121.202 121.223 0.009 0.000 2.042 64 L HA -0.101 4.236 4.340 -0.004 0.000 0.210 64 L C 1.811 178.673 176.870 -0.014 0.000 1.076 64 L CA 1.643 56.479 54.840 -0.008 0.000 0.749 64 L CB -0.781 41.262 42.059 -0.027 0.000 0.893 64 L HN 0.278 nan 8.230 nan 0.000 0.432 65 L N -0.081 121.138 121.223 -0.007 0.000 2.017 65 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 65 L C 2.628 179.496 176.870 -0.004 0.000 1.073 65 L CA 2.082 56.918 54.840 -0.006 0.000 0.745 65 L CB -1.523 40.538 42.059 0.003 0.000 0.894 65 L HN 0.364 nan 8.230 nan 0.000 0.432 66 A N -0.308 122.512 122.820 -0.000 0.000 2.076 66 A HA -0.149 4.169 4.320 -0.004 0.000 0.220 66 A C 1.900 179.482 177.584 -0.005 0.000 1.160 66 A CA 1.691 53.727 52.037 -0.002 0.000 0.653 66 A CB -0.941 18.059 19.000 -0.001 0.000 0.801 66 A HN 0.618 nan 8.150 nan 0.000 0.455 67 I N -5.085 115.482 120.570 -0.006 0.000 3.855 67 I HA 0.530 4.698 4.170 -0.004 0.000 0.327 67 I C 1.051 177.163 176.117 -0.009 0.000 1.359 67 I CA 0.436 61.732 61.300 -0.007 0.000 1.142 67 I CB -0.193 37.804 38.000 -0.006 0.000 1.041 67 I HN 0.264 nan 8.210 nan 0.000 0.403 68 G N 0.931 109.726 108.800 -0.010 0.000 2.143 68 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.249 68 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.249 68 G C 0.541 175.429 174.900 -0.019 0.000 0.981 68 G CA -0.158 44.935 45.100 -0.012 0.000 0.665 68 G HN 0.860 nan 8.290 nan 0.000 0.528 69 G N -0.709 108.075 108.800 -0.027 0.000 2.562 69 G HA2 0.534 4.491 3.960 -0.004 0.000 0.275 69 G HA3 0.534 4.491 3.960 -0.004 0.000 0.275 69 G C 0.003 174.869 174.900 -0.058 0.000 1.196 69 G CA 0.512 45.584 45.100 -0.048 0.000 0.908 69 G HN 0.804 nan 8.290 nan 0.000 0.524 70 S N 2.207 117.850 115.700 -0.095 0.000 2.532 70 S HA 0.403 4.871 4.470 -0.004 0.000 0.256 70 S C -2.369 172.127 174.600 -0.174 0.000 1.298 70 S CA -0.714 57.429 58.200 -0.095 0.000 1.166 70 S CB 1.631 64.791 63.200 -0.067 0.000 1.022 70 S HN 0.514 nan 8.310 nan 0.000 0.480 71 P HA 0.063 nan 4.420 nan 0.000 0.265 71 P C -0.391 176.879 177.300 -0.051 0.000 1.193 71 P CA -0.121 62.902 63.100 -0.128 0.000 0.765 71 P CB 0.202 31.905 31.700 0.005 0.000 0.823 72 F N 1.431 121.445 119.950 0.107 0.000 2.608 72 F HA -0.014 4.510 4.527 -0.004 0.000 0.380 72 F C 1.653 177.507 175.800 0.091 0.000 1.083 72 F CA 0.478 58.514 58.000 0.060 0.000 1.266 72 F CB 0.016 39.096 39.000 0.133 0.000 1.076 72 F HN 0.346 nan 8.300 nan 0.000 0.574 73 S N -0.285 115.432 115.700 0.028 0.000 3.073 73 S HA 0.245 4.713 4.470 -0.004 0.000 0.252 73 S C -0.330 174.135 174.600 -0.225 0.000 0.953 73 S CA -0.122 58.082 58.200 0.007 0.000 1.105 73 S CB -0.002 63.236 63.200 0.063 0.000 1.070 73 S HN 0.719 nan 8.310 nan 0.000 0.574 74 T N -1.456 112.679 114.554 -0.698 0.000 2.894 74 T HA 0.639 4.987 4.350 -0.004 0.000 0.309 74 T C 0.514 174.641 174.700 -0.955 0.000 1.208 74 T CA -0.794 60.971 62.100 -0.559 0.000 1.016 74 T CB 1.012 69.705 68.868 -0.291 0.000 1.192 74 T HN -0.084 nan 8.240 nan 0.000 0.491 75 L N 1.551 122.553 121.223 -0.368 0.000 2.042 75 L HA 0.031 4.369 4.340 -0.004 0.000 0.210 75 L C 2.796 179.581 176.870 -0.140 0.000 1.076 75 L CA 1.876 56.666 54.840 -0.083 0.000 0.749 75 L CB -0.709 41.386 42.059 0.059 0.000 0.893 75 L HN 0.881 nan 8.230 nan 0.000 0.432 76 K N -0.201 120.091 120.400 -0.179 0.000 2.009 76 K HA -0.240 4.077 4.320 -0.004 0.000 0.210 76 K C 2.017 178.482 176.600 -0.225 0.000 1.049 76 K CA 1.944 58.139 56.287 -0.152 0.000 0.929 76 K CB -0.094 32.330 32.500 -0.127 0.000 0.714 76 K HN 0.391 nan 8.250 nan 0.000 0.440 77 E N -0.399 119.584 120.200 -0.361 0.000 2.077 77 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 77 E C 1.955 178.275 176.600 -0.466 0.000 0.989 77 E CA 1.523 57.630 56.400 -0.489 0.000 0.800 77 E CB -0.190 29.228 29.700 -0.470 0.000 0.746 77 E HN 0.364 nan 8.360 nan 0.000 0.452 78 F N 0.835 120.664 119.950 -0.201 0.000 2.069 78 F HA -0.230 4.295 4.527 -0.003 0.000 0.298 78 F C 2.363 178.055 175.800 -0.180 0.000 1.113 78 F CA 0.476 58.378 58.000 -0.163 0.000 1.214 78 F CB -0.258 38.705 39.000 -0.061 0.000 0.978 78 F HN -0.002 nan 8.300 nan 0.000 0.474 79 L N 0.012 121.260 121.223 0.041 0.000 2.083 79 L HA -0.207 4.131 4.340 -0.004 0.000 0.209 79 L C 2.287 179.114 176.870 -0.071 0.000 1.083 79 L CA 1.455 56.289 54.840 -0.011 0.000 0.752 79 L CB -0.606 41.449 42.059 -0.006 0.000 0.899 79 L HN 0.222 nan 8.230 nan 0.000 0.433 80 E N -0.050 120.070 120.200 -0.134 0.000 2.204 80 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 80 E C 1.316 177.815 176.600 -0.168 0.000 0.990 80 E CA 1.260 57.569 56.400 -0.152 0.000 0.821 80 E CB 0.075 29.655 29.700 -0.201 0.000 0.750 80 E HN 0.551 nan 8.360 nan 0.000 0.477 81 N N -0.562 117.992 118.700 -0.244 0.000 2.273 81 N HA 0.130 4.867 4.740 -0.004 0.000 0.192 81 N C -0.318 175.050 175.510 -0.238 0.000 1.132 81 N CA 0.154 53.072 53.050 -0.219 0.000 0.887 81 N CB 0.760 38.979 38.487 -0.446 0.000 1.048 81 N HN -0.021 nan 8.380 nan 0.000 0.490 82 A N 0.521 123.208 122.820 -0.221 0.000 2.462 82 A HA 0.287 4.605 4.320 -0.004 0.000 0.243 82 A C 1.138 178.655 177.584 -0.111 0.000 1.076 82 A CA 0.037 51.919 52.037 -0.258 0.000 0.773 82 A CB 0.181 19.104 19.000 -0.128 0.000 1.010 82 A HN 0.333 nan 8.150 nan 0.000 0.493 83 S N 1.026 116.698 115.700 -0.048 0.000 2.503 83 S HA 0.104 4.572 4.470 -0.004 0.000 0.215 83 S C 0.410 175.018 174.600 0.014 0.000 1.003 83 S CA 0.222 58.475 58.200 0.089 0.000 0.910 83 S CB -0.344 63.002 63.200 0.243 0.000 0.790 83 S HN 0.465 nan 8.310 nan 0.000 0.514 84 V N 3.022 122.914 119.914 -0.037 0.000 2.529 84 V HA 0.194 4.312 4.120 -0.004 0.000 0.292 84 V C 0.311 176.382 176.094 -0.038 0.000 1.028 84 V CA 0.112 62.373 62.300 -0.065 0.000 1.074 84 V CB 0.363 32.127 31.823 -0.098 0.000 0.958 84 V HN 0.428 nan 8.190 nan 0.000 0.481 85 E N 3.636 123.817 120.200 -0.031 0.000 2.277 85 E HA 0.504 4.852 4.350 -0.004 0.000 0.274 85 E C -0.307 176.289 176.600 -0.007 0.000 1.022 85 E CA -0.529 55.861 56.400 -0.015 0.000 0.853 85 E CB 1.250 30.942 29.700 -0.014 0.000 1.086 85 E HN 0.881 nan 8.360 nan 0.000 0.397 86 E N 0.556 120.758 120.200 0.004 0.000 2.288 86 E HA 0.754 5.102 4.350 -0.004 0.000 0.268 86 E C -1.576 175.033 176.600 0.016 0.000 0.885 86 E CA -1.309 55.101 56.400 0.017 0.000 0.767 86 E CB 1.905 31.622 29.700 0.029 0.000 1.220 86 E HN 0.358 nan 8.360 nan 0.000 0.427 87 A N 3.022 125.854 122.820 0.021 0.000 2.374 87 A HA 0.609 4.927 4.320 -0.004 0.000 0.305 87 A C -2.521 175.079 177.584 0.028 0.000 1.053 87 A CA -1.636 50.406 52.037 0.009 0.000 0.726 87 A CB 0.858 19.849 19.000 -0.016 0.000 1.229 87 A HN 0.599 nan 8.150 nan 0.000 0.431 88 P HA 0.018 nan 4.420 nan 0.000 0.269 88 P C -1.028 176.274 177.300 0.003 0.000 1.209 88 P CA 0.269 63.396 63.100 0.044 0.000 0.776 88 P CB 0.287 32.005 31.700 0.030 0.000 0.876 89 Y N 2.401 122.607 120.300 -0.156 0.000 2.613 89 Y HA 0.081 4.629 4.550 -0.003 0.000 0.354 89 Y C 1.553 177.286 175.900 -0.278 0.000 1.063 89 Y CA 0.511 58.407 58.100 -0.340 0.000 1.384 89 Y CB 0.180 38.140 38.460 -0.833 0.000 1.199 89 Y HN 0.455 nan 8.280 nan 0.000 0.517 90 T N 0.893 115.259 114.554 -0.314 0.000 3.234 90 T HA 0.230 4.578 4.350 -0.004 0.000 0.235 90 T C 0.327 174.859 174.700 -0.279 0.000 0.971 90 T CA -0.186 61.796 62.100 -0.198 0.000 1.292 90 T CB -0.076 68.714 68.868 -0.130 0.000 0.994 90 T HN 0.286 nan 8.240 nan 0.000 0.412 91 K N 2.930 123.125 120.400 -0.342 0.000 2.326 91 K HA 0.366 4.683 4.320 -0.004 0.000 0.275 91 K C -2.709 173.590 176.600 -0.503 0.000 1.018 91 K CA -1.666 54.438 56.287 -0.306 0.000 0.962 91 K CB 0.349 32.704 32.500 -0.241 0.000 0.953 91 K HN 0.238 nan 8.250 nan 0.000 0.475 92 P HA 0.056 nan 4.420 nan 0.000 0.271 92 P C -1.030 176.178 177.300 -0.152 0.000 1.216 92 P CA 0.056 63.065 63.100 -0.152 0.000 0.771 92 P CB 0.600 32.314 31.700 0.024 0.000 0.864 93 K N 1.046 121.416 120.400 -0.050 0.000 2.203 93 K HA 0.455 4.773 4.320 -0.004 0.000 0.251 93 K C 0.392 177.066 176.600 0.123 0.000 0.944 93 K CA -0.722 55.576 56.287 0.019 0.000 0.829 93 K CB 1.340 33.850 32.500 0.017 0.000 1.125 93 K HN 0.435 nan 8.250 nan 0.000 0.430 94 T N -0.849 113.753 114.554 0.079 0.000 2.788 94 T HA 0.058 4.406 4.350 -0.004 0.000 0.287 94 T C 1.283 176.053 174.700 0.116 0.000 1.007 94 T CA -0.548 61.606 62.100 0.090 0.000 1.005 94 T CB 0.568 69.473 68.868 0.062 0.000 1.012 94 T HN 0.594 nan 8.240 nan 0.000 0.530 95 M N 0.941 120.619 119.600 0.129 0.000 2.108 95 M HA -0.083 4.394 4.480 -0.004 0.000 0.261 95 M C 1.273 177.676 176.300 0.172 0.000 1.066 95 M CA 1.927 57.317 55.300 0.151 0.000 1.107 95 M CB -1.110 31.608 32.600 0.198 0.000 1.356 95 M HN 0.773 nan 8.290 nan 0.000 0.406 96 D N -0.785 119.722 120.400 0.179 0.000 2.144 96 D HA -0.158 4.480 4.640 -0.004 0.000 0.200 96 D C 1.979 178.345 176.300 0.111 0.000 0.978 96 D CA 1.264 55.370 54.000 0.176 0.000 0.833 96 D CB -0.297 40.583 40.800 0.132 0.000 0.961 96 D HN 0.547 nan 8.370 nan 0.000 0.470 97 Q N -0.066 119.782 119.800 0.079 0.000 2.119 97 Q HA -0.044 4.294 4.340 -0.004 0.000 0.201 97 Q C 2.225 178.253 176.000 0.047 0.000 0.972 97 Q CA 0.686 56.519 55.803 0.050 0.000 0.847 97 Q CB -0.070 28.687 28.738 0.032 0.000 0.903 97 Q HN 0.324 nan 8.270 nan 0.000 0.433 98 L N -0.259 121.004 121.223 0.065 0.000 2.017 98 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 98 L C 2.400 179.264 176.870 -0.010 0.000 1.073 98 L CA 0.735 55.602 54.840 0.045 0.000 0.745 98 L CB -0.308 41.791 42.059 0.066 0.000 0.894 98 L HN 0.338 nan 8.230 nan 0.000 0.432 99 M N -0.790 118.815 119.600 0.008 0.000 2.175 99 M HA -0.147 4.330 4.480 -0.004 0.000 0.264 99 M C 2.228 178.525 176.300 -0.005 0.000 1.063 99 M CA 1.463 56.748 55.300 -0.024 0.000 1.119 99 M CB -0.963 31.691 32.600 0.091 0.000 1.377 99 M HN 0.221 nan 8.290 nan 0.000 0.415 100 E N 0.150 120.372 120.200 0.036 0.000 2.077 100 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 100 E C 1.615 178.207 176.600 -0.013 0.000 0.989 100 E CA 1.361 57.777 56.400 0.026 0.000 0.800 100 E CB -0.375 29.344 29.700 0.032 0.000 0.746 100 E HN 0.501 nan 8.360 nan 0.000 0.452 101 D N 0.875 121.262 120.400 -0.021 0.000 2.117 101 D HA -0.126 4.512 4.640 -0.004 0.000 0.198 101 D C 2.000 178.262 176.300 -0.064 0.000 0.982 101 D CA 0.369 54.348 54.000 -0.034 0.000 0.828 101 D CB -0.122 40.669 40.800 -0.015 0.000 0.967 101 D HN 0.038 nan 8.370 nan 0.000 0.464 102 L N 0.346 121.515 121.223 -0.092 0.000 1.989 102 L HA -0.146 4.191 4.340 -0.004 0.000 0.211 102 L C 2.286 179.048 176.870 -0.180 0.000 1.071 102 L CA 1.344 56.099 54.840 -0.141 0.000 0.749 102 L CB -0.843 41.022 42.059 -0.323 0.000 0.890 102 L HN 0.031 nan 8.230 nan 0.000 0.431 103 V N 0.532 120.360 119.914 -0.143 0.000 2.287 103 V HA -0.239 3.878 4.120 -0.004 0.000 0.248 103 V C 2.814 178.857 176.094 -0.086 0.000 1.053 103 V CA 1.802 64.061 62.300 -0.069 0.000 1.027 103 V CB -1.412 30.428 31.823 0.028 0.000 0.646 103 V HN 0.659 nan 8.190 nan 0.000 0.447 104 G N -0.476 108.276 108.800 -0.080 0.000 2.476 104 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.218 104 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.218 104 G C 1.691 176.501 174.900 -0.151 0.000 1.164 104 G CA 1.748 46.797 45.100 -0.084 0.000 0.768 104 G HN 0.485 nan 8.290 nan 0.000 0.560 105 T N 1.326 115.744 114.554 -0.226 0.000 2.777 105 T HA -0.009 4.339 4.350 -0.004 0.000 0.266 105 T C 2.457 176.811 174.700 -0.576 0.000 1.040 105 T CA 0.941 62.799 62.100 -0.404 0.000 1.141 105 T CB -0.230 68.336 68.868 -0.502 0.000 0.868 105 T HN 0.157 nan 8.240 nan 0.000 0.444 106 L N 0.707 121.606 121.223 -0.540 0.000 2.042 106 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 106 L C 2.726 179.447 176.870 -0.248 0.000 1.076 106 L CA 1.548 56.125 54.840 -0.438 0.000 0.749 106 L CB -0.574 41.366 42.059 -0.197 0.000 0.893 106 L HN 0.333 nan 8.230 nan 0.000 0.432 107 E N 0.003 120.109 120.200 -0.156 0.000 2.077 107 E HA -0.251 4.097 4.350 -0.004 0.000 0.193 107 E C 2.231 178.777 176.600 -0.091 0.000 0.989 107 E CA 1.131 57.483 56.400 -0.080 0.000 0.800 107 E CB -0.146 29.529 29.700 -0.041 0.000 0.746 107 E HN 0.425 nan 8.360 nan 0.000 0.452 108 L N 0.804 121.947 121.223 -0.134 0.000 2.017 108 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 108 L C 2.152 178.965 176.870 -0.096 0.000 1.073 108 L CA 1.210 55.991 54.840 -0.097 0.000 0.745 108 L CB -0.080 41.913 42.059 -0.109 0.000 0.894 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 L N -0.328 120.754 121.223 -0.234 0.000 2.046 109 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 109 L C 2.892 179.592 176.870 -0.282 0.000 1.077 109 L CA 1.413 56.065 54.840 -0.314 0.000 0.747 109 L CB -0.636 41.071 42.059 -0.587 0.000 0.896 109 L HN 0.369 nan 8.230 nan 0.000 0.432 110 R N 0.477 120.864 120.500 -0.188 0.000 2.080 110 R HA -0.202 4.136 4.340 -0.004 0.000 0.236 110 R C 1.813 178.155 176.300 0.071 0.000 1.137 110 R CA 2.249 58.320 56.100 -0.050 0.000 0.943 110 R CB -0.254 30.042 30.300 -0.006 0.000 0.846 110 R HN 0.326 nan 8.270 nan 0.000 0.431 111 D N 0.292 120.726 120.400 0.058 0.000 2.144 111 D HA -0.136 4.502 4.640 -0.004 0.000 0.199 111 D C 1.801 178.192 176.300 0.153 0.000 0.984 111 D CA 1.185 55.237 54.000 0.087 0.000 0.834 111 D CB -0.163 40.668 40.800 0.051 0.000 0.955 111 D HN 0.470 nan 8.370 nan 0.000 0.465 112 E N -0.435 119.900 120.200 0.224 0.000 2.072 112 E HA -0.139 4.208 4.350 -0.004 0.000 0.190 112 E C 1.993 178.953 176.600 0.601 0.000 0.982 112 E CA 0.507 57.142 56.400 0.392 0.000 0.803 112 E CB -0.084 29.854 29.700 0.396 0.000 0.755 112 E HN 0.299 nan 8.360 nan 0.000 0.453 113 Y N 1.399 121.900 120.300 0.335 0.000 2.181 113 Y HA -0.192 4.355 4.550 -0.004 0.000 0.288 113 Y C 2.334 178.284 175.900 0.083 0.000 1.146 113 Y CA 0.821 59.114 58.100 0.322 0.000 1.164 113 Y CB -0.363 38.271 38.460 0.290 0.000 0.982 113 Y HN -0.119 nan 8.280 nan 0.000 0.515 114 K N 0.849 121.385 120.400 0.227 0.000 2.032 114 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 114 K C 1.940 178.536 176.600 -0.007 0.000 1.048 114 K CA 1.606 57.947 56.287 0.090 0.000 0.927 114 K CB -0.547 32.002 32.500 0.081 0.000 0.712 114 K HN 0.473 nan 8.250 nan 0.000 0.441 115 Q N -1.091 118.708 119.800 -0.002 0.000 2.096 115 Q HA -0.127 4.211 4.340 -0.004 0.000 0.204 115 Q C 2.047 177.842 176.000 -0.341 0.000 0.982 115 Q CA 1.640 57.388 55.803 -0.091 0.000 0.850 115 Q CB -0.328 28.413 28.738 0.006 0.000 0.901 115 Q HN 0.493 nan 8.270 nan 0.000 0.422 116 G N 0.878 109.246 108.800 -0.719 0.000 2.422 116 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.218 116 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.218 116 G C 1.413 175.922 174.900 -0.653 0.000 1.146 116 G CA 0.567 44.766 45.100 -1.501 0.000 0.769 116 G HN 0.222 nan 8.290 nan 0.000 0.547 117 I N 0.294 120.668 120.570 -0.327 0.000 2.179 117 I HA -0.120 4.048 4.170 -0.004 0.000 0.242 117 I C 2.756 178.782 176.117 -0.151 0.000 1.088 117 I CA 1.154 62.351 61.300 -0.171 0.000 1.357 117 I CB -0.163 37.799 38.000 -0.063 0.000 1.051 117 I HN 0.086 nan 8.210 nan 0.000 0.409 118 E N 0.797 120.911 120.200 -0.143 0.000 2.023 118 E HA -0.248 4.100 4.350 -0.004 0.000 0.196 118 E C 1.976 178.504 176.600 -0.120 0.000 1.003 118 E CA 1.435 57.771 56.400 -0.107 0.000 0.809 118 E CB -0.502 29.147 29.700 -0.086 0.000 0.755 118 E HN 0.413 nan 8.360 nan 0.000 0.449 119 L N -0.036 121.085 121.223 -0.170 0.000 2.012 119 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 119 L C 2.229 179.020 176.870 -0.130 0.000 1.073 119 L CA 2.443 57.192 54.840 -0.151 0.000 0.748 119 L CB -1.272 40.663 42.059 -0.206 0.000 0.891 119 L HN 0.121 nan 8.230 nan 0.000 0.431 120 T N -1.420 113.034 114.554 -0.168 0.000 2.951 120 T HA -0.155 4.193 4.350 -0.004 0.000 0.268 120 T C 1.504 176.151 174.700 -0.088 0.000 1.073 120 T CA 1.397 63.421 62.100 -0.125 0.000 1.134 120 T CB -0.344 68.431 68.868 -0.156 0.000 0.884 120 T HN 0.664 nan 8.240 nan 0.000 0.479 121 D N 0.254 120.601 120.400 -0.087 0.000 2.103 121 D HA -0.024 4.613 4.640 -0.004 0.000 0.199 121 D C 2.187 178.456 176.300 -0.052 0.000 0.978 121 D CA 1.105 55.067 54.000 -0.063 0.000 0.829 121 D CB 0.024 40.789 40.800 -0.059 0.000 0.981 121 D HN 0.156 nan 8.370 nan 0.000 0.464 122 K N 0.469 120.837 120.400 -0.054 0.000 2.074 122 K HA -0.108 4.210 4.320 -0.004 0.000 0.209 122 K C 1.981 178.559 176.600 -0.037 0.000 1.048 122 K CA 1.278 57.540 56.287 -0.043 0.000 0.926 122 K CB -0.078 32.396 32.500 -0.044 0.000 0.713 122 K HN 0.271 nan 8.250 nan 0.000 0.444 123 E N -0.988 119.187 120.200 -0.042 0.000 2.427 123 E HA -0.009 4.339 4.350 -0.004 0.000 0.196 123 E C 0.676 177.258 176.600 -0.030 0.000 1.028 123 E CA 0.534 56.914 56.400 -0.033 0.000 0.864 123 E CB 0.134 29.814 29.700 -0.033 0.000 0.813 123 E HN 0.501 nan 8.360 nan 0.000 0.514 124 G N 2.793 111.573 108.800 -0.034 0.000 2.160 124 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.251 124 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.251 124 G C -0.077 174.804 174.900 -0.031 0.000 1.008 124 G CA 0.414 45.495 45.100 -0.030 0.000 0.724 124 G HN 0.256 nan 8.290 nan 0.000 0.514 125 D N 0.673 121.050 120.400 -0.038 0.000 2.563 125 D HA 0.285 4.923 4.640 -0.004 0.000 0.222 125 D C 1.360 177.632 176.300 -0.046 0.000 1.145 125 D CA -0.395 53.583 54.000 -0.037 0.000 1.001 125 D CB -0.020 40.759 40.800 -0.035 0.000 1.049 125 D HN 0.310 nan 8.370 nan 0.000 0.515 126 D N 1.673 122.048 120.400 -0.041 0.000 2.144 126 D HA -0.137 4.501 4.640 -0.004 0.000 0.199 126 D C 2.022 178.290 176.300 -0.054 0.000 0.984 126 D CA 0.784 54.757 54.000 -0.045 0.000 0.834 126 D CB 0.477 41.256 40.800 -0.036 0.000 0.955 126 D HN 0.279 nan 8.370 nan 0.000 0.465 127 V N 1.463 121.347 119.914 -0.050 0.000 2.261 127 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 127 V C 2.627 178.673 176.094 -0.080 0.000 1.047 127 V CA 2.023 64.288 62.300 -0.059 0.000 1.015 127 V CB -0.908 30.888 31.823 -0.045 0.000 0.642 127 V HN 0.213 nan 8.190 nan 0.000 0.446 128 T N 0.189 114.702 114.554 -0.070 0.000 2.759 128 T HA -0.225 4.123 4.350 -0.004 0.000 0.269 128 T C 1.906 176.540 174.700 -0.110 0.000 1.042 128 T CA 1.670 63.723 62.100 -0.079 0.000 1.140 128 T CB -0.530 68.313 68.868 -0.042 0.000 0.864 128 T HN 0.553 nan 8.240 nan 0.000 0.455 129 N N 1.214 119.855 118.700 -0.097 0.000 2.043 129 N HA -0.187 4.551 4.740 -0.004 0.000 0.193 129 N C 1.271 176.716 175.510 -0.107 0.000 1.037 129 N CA 1.884 54.874 53.050 -0.101 0.000 0.851 129 N CB -0.211 38.227 38.487 -0.081 0.000 1.027 129 N HN 0.245 nan 8.380 nan 0.000 0.422 130 D N 0.559 120.896 120.400 -0.105 0.000 2.144 130 D HA -0.114 4.524 4.640 -0.004 0.000 0.199 130 D C 1.953 178.143 176.300 -0.182 0.000 0.984 130 D CA 0.603 54.537 54.000 -0.110 0.000 0.834 130 D CB -0.219 40.530 40.800 -0.085 0.000 0.955 130 D HN 0.360 nan 8.370 nan 0.000 0.465 131 M N -0.089 119.359 119.600 -0.253 0.000 2.086 131 M HA -0.171 4.306 4.480 -0.004 0.000 0.261 131 M C 1.259 177.140 176.300 -0.699 0.000 1.067 131 M CA 1.156 56.156 55.300 -0.500 0.000 1.116 131 M CB 0.065 32.401 32.600 -0.440 0.000 1.348 131 M HN 0.013 nan 8.290 nan 0.000 0.407 132 L N 0.607 121.613 121.223 -0.362 0.000 2.083 132 L HA -0.159 4.179 4.340 -0.004 0.000 0.209 132 L C 2.293 179.182 176.870 0.032 0.000 1.083 132 L CA 1.691 56.435 54.840 -0.160 0.000 0.752 132 L CB -1.384 40.613 42.059 -0.104 0.000 0.899 132 L HN 0.399 nan 8.230 nan 0.000 0.433 133 I N -0.381 120.170 120.570 -0.032 0.000 2.142 133 I HA -0.315 3.853 4.170 -0.004 0.000 0.240 133 I C 2.632 178.785 176.117 0.059 0.000 1.078 133 I CA 1.330 62.647 61.300 0.028 0.000 1.343 133 I CB -0.485 37.510 38.000 -0.009 0.000 1.046 133 I HN 0.197 nan 8.210 nan 0.000 0.405 134 A N 0.665 123.470 122.820 -0.025 0.000 1.940 134 A HA -0.209 4.108 4.320 -0.004 0.000 0.219 134 A C 2.255 179.972 177.584 0.222 0.000 1.176 134 A CA 1.572 53.628 52.037 0.032 0.000 0.631 134 A CB -1.099 17.871 19.000 -0.050 0.000 0.814 134 A HN 0.421 nan 8.150 nan 0.000 0.446 135 F N -0.535 119.511 119.950 0.159 0.000 2.113 135 F HA -0.124 4.401 4.527 -0.004 0.000 0.297 135 F C 2.466 178.416 175.800 0.251 0.000 1.103 135 F CA 1.282 59.425 58.000 0.239 0.000 1.248 135 F CB -0.120 39.160 39.000 0.468 0.000 0.999 135 F HN 0.154 nan 8.300 nan 0.000 0.475 136 K N 0.957 121.642 120.400 0.475 0.000 2.097 136 K HA -0.177 4.141 4.320 -0.004 0.000 0.206 136 K C 2.195 178.921 176.600 0.211 0.000 1.049 136 K CA 1.006 57.474 56.287 0.301 0.000 0.933 136 K CB -0.241 32.417 32.500 0.264 0.000 0.717 136 K HN 0.195 nan 8.250 nan 0.000 0.442 137 A N 0.383 123.315 122.820 0.187 0.000 1.892 137 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 137 A C 2.168 179.834 177.584 0.137 0.000 1.188 137 A CA 2.362 54.478 52.037 0.132 0.000 0.631 137 A CB -0.878 18.182 19.000 0.101 0.000 0.822 137 A HN 0.413 nan 8.150 nan 0.000 0.447 138 S N -0.767 115.037 115.700 0.174 0.000 2.357 138 S HA -0.057 4.411 4.470 -0.004 0.000 0.221 138 S C 1.928 176.687 174.600 0.265 0.000 1.031 138 S CA 1.077 59.370 58.200 0.155 0.000 0.982 138 S CB -0.524 62.768 63.200 0.153 0.000 0.853 138 S HN 0.464 nan 8.310 nan 0.000 0.458 139 I N 1.920 122.687 120.570 0.329 0.000 2.118 139 I HA -0.233 3.935 4.170 -0.004 0.000 0.241 139 I C 2.204 178.485 176.117 0.273 0.000 1.070 139 I CA 1.684 63.199 61.300 0.358 0.000 1.327 139 I CB -0.536 37.575 38.000 0.185 0.000 1.034 139 I HN 0.284 nan 8.210 nan 0.000 0.405 140 D N 0.752 121.270 120.400 0.196 0.000 2.133 140 D HA -0.242 4.396 4.640 -0.004 0.000 0.195 140 D C 2.068 178.501 176.300 0.221 0.000 0.997 140 D CA 1.375 55.482 54.000 0.178 0.000 0.840 140 D CB -0.274 40.605 40.800 0.133 0.000 0.947 140 D HN 0.323 nan 8.370 nan 0.000 0.452 141 K N -0.119 120.390 120.400 0.180 0.000 2.057 141 K HA -0.169 4.149 4.320 -0.004 0.000 0.207 141 K C 2.108 178.778 176.600 0.116 0.000 1.049 141 K CA 1.110 57.515 56.287 0.196 0.000 0.931 141 K CB 0.028 32.567 32.500 0.065 0.000 0.714 141 K HN 0.233 nan 8.250 nan 0.000 0.440 142 H N 0.540 119.750 119.070 0.234 0.000 2.353 142 H HA -0.098 4.455 4.556 -0.005 0.000 0.300 142 H C 2.279 177.801 175.328 0.323 0.000 1.090 142 H CA 1.692 57.902 56.048 0.269 0.000 1.327 142 H CB -0.201 29.858 29.762 0.494 0.000 1.383 142 H HN 0.238 nan 8.280 nan 0.000 0.508 143 I N -0.051 120.755 120.570 0.393 0.000 2.127 143 I HA -0.307 3.861 4.170 -0.004 0.000 0.241 143 I C 2.728 179.011 176.117 0.277 0.000 1.075 143 I CA 1.534 63.016 61.300 0.303 0.000 1.334 143 I CB -0.398 37.730 38.000 0.213 0.000 1.040 143 I HN 0.288 nan 8.210 nan 0.000 0.405 144 W N 1.922 123.290 121.300 0.113 0.000 2.315 144 W HA -0.274 4.383 4.660 -0.005 0.000 0.323 144 W C 2.403 178.957 176.519 0.058 0.000 1.233 144 W CA 1.662 59.048 57.345 0.068 0.000 1.267 144 W CB -0.592 28.887 29.460 0.031 0.000 1.160 144 W HN -0.011 nan 8.180 nan 0.000 0.474 145 M N -0.488 118.696 119.600 -0.694 0.000 2.065 145 M HA -0.212 4.265 4.480 -0.004 0.000 0.259 145 M C 2.253 178.249 176.300 -0.507 0.000 1.069 145 M CA 2.228 56.944 55.300 -0.974 0.000 1.110 145 M CB -1.180 30.856 32.600 -0.941 0.000 1.328 145 M HN 0.033 nan 8.290 nan 0.000 0.405 146 F N 0.360 120.260 119.950 -0.084 0.000 2.171 146 F HA -0.188 4.339 4.527 -0.002 0.000 0.300 146 F C 2.569 178.430 175.800 0.102 0.000 1.090 146 F CA 0.978 58.995 58.000 0.028 0.000 1.293 146 F CB -0.400 38.615 39.000 0.026 0.000 1.013 146 F HN 0.016 nan 8.300 nan 0.000 0.486 147 K N 0.446 120.980 120.400 0.224 0.000 2.026 147 K HA -0.105 4.212 4.320 -0.004 0.000 0.208 147 K C 2.336 179.012 176.600 0.126 0.000 1.048 147 K CA 1.240 57.633 56.287 0.176 0.000 0.929 147 K CB -0.846 31.756 32.500 0.171 0.000 0.713 147 K HN 0.253 nan 8.250 nan 0.000 0.439 148 A N 1.021 123.869 122.820 0.047 0.000 1.940 148 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 148 A C 2.064 179.664 177.584 0.027 0.000 1.176 148 A CA 1.345 53.393 52.037 0.019 0.000 0.631 148 A CB -0.761 18.184 19.000 -0.092 0.000 0.814 148 A HN 0.359 nan 8.150 nan 0.000 0.446 149 F N 0.492 120.396 119.950 -0.077 0.000 2.126 149 F HA -0.100 4.422 4.527 -0.007 0.000 0.299 149 F C 1.577 177.392 175.800 0.026 0.000 1.096 149 F CA 1.617 59.602 58.000 -0.026 0.000 1.255 149 F CB -0.152 38.847 39.000 -0.000 0.000 0.997 149 F HN 0.116 nan 8.300 nan 0.000 0.479 150 L N 0.230 121.512 121.223 0.097 0.000 2.610 150 L HA 0.152 4.490 4.340 -0.004 0.000 0.232 150 L C 1.696 178.533 176.870 -0.056 0.000 1.149 150 L CA 0.675 55.519 54.840 0.007 0.000 0.872 150 L CB -1.092 41.063 42.059 0.161 0.000 0.992 150 L HN 0.515 nan 8.230 nan 0.000 0.447 151 G N 0.236 108.998 108.800 -0.063 0.000 2.143 151 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.248 151 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.248 151 G C 0.102 175.013 174.900 0.018 0.000 0.991 151 G CA 0.236 45.315 45.100 -0.034 0.000 0.689 151 G HN 0.337 nan 8.290 nan 0.000 0.522 152 K N 0.020 120.450 120.400 0.050 0.000 2.221 152 K HA 0.834 5.151 4.320 -0.004 0.000 0.243 152 K C 0.639 177.304 176.600 0.108 0.000 0.968 152 K CA 0.086 56.416 56.287 0.071 0.000 0.846 152 K CB 1.604 34.148 32.500 0.073 0.000 1.141 152 K HN 0.619 nan 8.250 nan 0.000 0.434 153 A N 1.908 124.790 122.820 0.103 0.000 2.366 153 A HA 0.255 4.573 4.320 -0.004 0.000 0.249 153 A C -1.682 175.991 177.584 0.148 0.000 1.084 153 A CA -0.939 51.173 52.037 0.126 0.000 0.794 153 A CB -0.253 18.797 19.000 0.083 0.000 1.034 153 A HN 0.561 nan 8.150 nan 0.000 0.491 154 P HA -0.101 nan 4.420 nan 0.000 0.216 154 P C 0.675 178.052 177.300 0.128 0.000 1.150 154 P CA 1.179 64.396 63.100 0.195 0.000 0.837 154 P CB 0.060 31.888 31.700 0.214 0.000 0.786 155 L N -1.711 119.568 121.223 0.092 0.000 2.700 155 L HA 0.220 4.558 4.340 -0.004 0.000 0.234 155 L C 1.224 178.127 176.870 0.055 0.000 1.156 155 L CA -0.249 54.631 54.840 0.067 0.000 0.946 155 L CB -0.322 41.768 42.059 0.051 0.000 1.216 155 L HN 0.062 nan 8.230 nan 0.000 0.493 156 E N 0.000 120.238 120.200 0.063 0.000 2.725 156 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 156 E CA 0.000 56.431 56.400 0.051 0.000 0.976 156 E CB 0.000 29.734 29.700 0.057 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440