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 2bkc_1_B DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG 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 0.000 176.131 176.094 0.062 0.000 1.182 7 V CA 0.000 62.336 62.300 0.060 0.000 1.235 7 V CB 0.000 31.866 31.823 0.072 0.000 1.184 8 D N 3.003 123.443 120.400 0.066 0.000 2.564 8 D HA 0.520 5.162 4.640 0.004 0.000 0.273 8 D C 1.118 177.469 176.300 0.085 0.000 1.192 8 D CA 0.468 54.498 54.000 0.050 0.000 1.080 8 D CB 0.975 41.794 40.800 0.032 0.000 1.160 8 D HN 0.383 nan 8.370 nan 0.000 0.607 9 T N -0.389 114.201 114.554 0.060 0.000 2.665 9 T HA -0.165 4.187 4.350 0.004 0.000 0.268 9 T C 1.609 176.382 174.700 0.123 0.000 1.035 9 T CA 1.722 63.875 62.100 0.089 0.000 1.151 9 T CB -0.257 68.633 68.868 0.037 0.000 0.862 9 T HN 0.390 nan 8.240 nan 0.000 0.438 10 K N 0.881 121.323 120.400 0.069 0.000 2.032 10 K HA -0.139 4.184 4.320 0.004 0.000 0.209 10 K C 2.460 179.091 176.600 0.052 0.000 1.048 10 K CA 1.577 57.889 56.287 0.043 0.000 0.927 10 K CB -0.184 32.321 32.500 0.008 0.000 0.712 10 K HN 0.415 nan 8.250 nan 0.000 0.441 11 E N -0.057 120.190 120.200 0.078 0.000 2.150 11 E HA -0.156 4.197 4.350 0.004 0.000 0.193 11 E C 1.680 178.380 176.600 0.166 0.000 0.985 11 E CA 0.725 57.184 56.400 0.097 0.000 0.814 11 E CB -0.084 29.678 29.700 0.104 0.000 0.752 11 E HN 0.230 nan 8.360 nan 0.000 0.466 12 F N 0.756 120.749 119.950 0.072 0.000 2.113 12 F HA -0.195 4.334 4.527 0.003 0.000 0.297 12 F C 1.728 177.615 175.800 0.144 0.000 1.103 12 F CA 0.933 58.995 58.000 0.103 0.000 1.248 12 F CB -0.100 38.937 39.000 0.061 0.000 0.999 12 F HN -0.025 nan 8.300 nan 0.000 0.475 13 L N 1.028 122.315 121.223 0.106 0.000 2.042 13 L HA -0.263 4.080 4.340 0.004 0.000 0.210 13 L C 2.291 179.140 176.870 -0.036 0.000 1.076 13 L CA 1.635 56.482 54.840 0.011 0.000 0.749 13 L CB -1.777 40.329 42.059 0.077 0.000 0.893 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 N N -1.356 117.333 118.700 -0.018 0.000 2.120 14 N HA -0.230 4.513 4.740 0.004 0.000 0.188 14 N C 2.028 177.649 175.510 0.186 0.000 1.024 14 N CA 1.060 54.084 53.050 -0.043 0.000 0.852 14 N CB -0.219 38.070 38.487 -0.330 0.000 1.003 14 N HN 0.471 nan 8.380 nan 0.000 0.424 15 H N 0.331 119.448 119.070 0.078 0.000 2.387 15 H HA -0.065 4.494 4.556 0.004 0.000 0.299 15 H C 1.036 176.347 175.328 -0.028 0.000 1.099 15 H CA 1.302 57.397 56.048 0.079 0.000 1.315 15 H CB 0.480 30.232 29.762 -0.018 0.000 1.380 15 H HN 0.257 nan 8.280 nan 0.000 0.513 16 Q N 0.201 119.927 119.800 -0.124 0.000 2.245 16 Q HA -0.032 4.310 4.340 0.004 0.000 0.201 16 Q C 2.703 178.672 176.000 -0.052 0.000 0.955 16 Q CA 0.439 56.184 55.803 -0.095 0.000 0.870 16 Q CB -0.244 28.457 28.738 -0.062 0.000 0.945 16 Q HN 0.351 nan 8.270 nan 0.000 0.461 17 V N 1.343 121.249 119.914 -0.014 0.000 2.343 17 V HA -0.260 3.862 4.120 0.004 0.000 0.247 17 V C 2.363 178.361 176.094 -0.161 0.000 1.051 17 V CA 1.870 64.153 62.300 -0.029 0.000 1.036 17 V CB -1.064 30.810 31.823 0.086 0.000 0.654 17 V HN 0.319 nan 8.190 nan 0.000 0.451 18 A N 0.333 123.141 122.820 -0.020 0.000 1.877 18 A HA -0.226 4.096 4.320 0.004 0.000 0.216 18 A C 2.075 179.524 177.584 -0.226 0.000 1.186 18 A CA 2.021 54.007 52.037 -0.085 0.000 0.620 18 A CB -0.711 18.280 19.000 -0.014 0.000 0.822 18 A HN 0.574 nan 8.150 nan 0.000 0.443 19 N N -0.097 118.459 118.700 -0.240 0.000 2.104 19 N HA -0.117 4.626 4.740 0.004 0.000 0.190 19 N C 1.381 176.811 175.510 -0.133 0.000 1.024 19 N CA 1.180 54.113 53.050 -0.195 0.000 0.853 19 N CB -0.394 37.988 38.487 -0.175 0.000 1.008 19 N HN 0.291 nan 8.380 nan 0.000 0.424 20 L N 1.415 122.565 121.223 -0.122 0.000 2.240 20 L HA 0.074 4.416 4.340 0.004 0.000 0.211 20 L C 1.765 178.540 176.870 -0.160 0.000 1.106 20 L CA 0.996 55.804 54.840 -0.054 0.000 0.793 20 L CB -1.099 40.951 42.059 -0.015 0.000 0.927 20 L HN 0.216 nan 8.230 nan 0.000 0.446 21 N N -0.593 117.908 118.700 -0.331 0.000 2.244 21 N HA -0.111 4.631 4.740 0.004 0.000 0.183 21 N C 1.820 177.200 175.510 -0.215 0.000 1.016 21 N CA 1.107 53.911 53.050 -0.410 0.000 0.866 21 N CB 0.356 38.252 38.487 -0.984 0.000 0.980 21 N HN 0.168 nan 8.380 nan 0.000 0.430 22 V N 1.117 120.941 119.914 -0.150 0.000 2.323 22 V HA -0.165 3.957 4.120 0.004 0.000 0.244 22 V C 2.058 178.150 176.094 -0.004 0.000 1.041 22 V CA 1.083 63.352 62.300 -0.052 0.000 1.025 22 V CB -0.646 31.152 31.823 -0.041 0.000 0.656 22 V HN 0.148 nan 8.190 nan 0.000 0.451 23 F N 1.521 121.343 119.950 -0.212 0.000 2.095 23 F HA -0.217 4.312 4.527 0.004 0.000 0.298 23 F C 2.537 178.188 175.800 -0.249 0.000 1.104 23 F CA 2.238 60.082 58.000 -0.259 0.000 1.232 23 F CB -1.072 37.715 39.000 -0.355 0.000 0.987 23 F HN 0.109 nan 8.300 nan 0.000 0.475 24 T N -0.071 114.311 114.554 -0.287 0.000 2.699 24 T HA -0.169 4.183 4.350 0.004 0.000 0.268 24 T C 2.210 176.757 174.700 -0.256 0.000 1.036 24 T CA 1.812 63.688 62.100 -0.373 0.000 1.147 24 T CB -0.512 68.133 68.868 -0.372 0.000 0.862 24 T HN 0.111 nan 8.240 nan 0.000 0.446 25 V N 0.949 120.759 119.914 -0.174 0.000 2.591 25 V HA -0.022 4.100 4.120 0.004 0.000 0.249 25 V C 2.406 178.413 176.094 -0.146 0.000 1.053 25 V CA 1.319 63.536 62.300 -0.138 0.000 1.068 25 V CB -0.398 31.409 31.823 -0.028 0.000 0.689 25 V HN 0.423 nan 8.190 nan 0.000 0.462 26 K N 0.182 120.516 120.400 -0.111 0.000 2.097 26 K HA -0.133 4.190 4.320 0.004 0.000 0.205 26 K C 2.066 178.553 176.600 -0.187 0.000 1.050 26 K CA 1.456 57.693 56.287 -0.084 0.000 0.938 26 K CB -0.176 32.334 32.500 0.016 0.000 0.718 26 K HN 0.409 nan 8.250 nan 0.000 0.442 27 I N 0.602 120.976 120.570 -0.328 0.000 2.226 27 I HA -0.291 3.882 4.170 0.004 0.000 0.245 27 I C 2.164 178.099 176.117 -0.304 0.000 1.100 27 I CA 1.154 62.244 61.300 -0.350 0.000 1.374 27 I CB -0.333 37.410 38.000 -0.428 0.000 1.057 27 I HN 0.241 nan 8.210 nan 0.000 0.413 28 H N 0.299 119.019 119.070 -0.584 0.000 2.387 28 H HA -0.231 4.326 4.556 0.003 0.000 0.299 28 H C 2.108 176.771 175.328 -1.109 0.000 1.099 28 H CA 1.659 57.015 56.048 -1.153 0.000 1.315 28 H CB -0.442 28.399 29.762 -1.534 0.000 1.380 28 H HN 0.445 nan 8.280 nan 0.000 0.513 29 Q N 0.417 119.969 119.800 -0.413 0.000 2.050 29 Q HA -0.115 4.228 4.340 0.004 0.000 0.202 29 Q C 2.222 178.210 176.000 -0.021 0.000 0.980 29 Q CA 1.599 57.364 55.803 -0.062 0.000 0.840 29 Q CB -0.147 28.633 28.738 0.070 0.000 0.898 29 Q HN 0.447 nan 8.270 nan 0.000 0.424 30 I N 0.061 120.575 120.570 -0.092 0.000 2.208 30 I HA -0.302 3.871 4.170 0.004 0.000 0.245 30 I C 2.459 178.521 176.117 -0.091 0.000 1.097 30 I CA 1.763 63.017 61.300 -0.075 0.000 1.363 30 I CB -0.467 37.467 38.000 -0.111 0.000 1.051 30 I HN 0.424 nan 8.210 nan 0.000 0.413 31 H N -0.140 118.760 119.070 -0.283 0.000 2.389 31 H HA -0.201 4.357 4.556 0.003 0.000 0.299 31 H C 1.983 177.217 175.328 -0.156 0.000 1.081 31 H CA 1.765 57.635 56.048 -0.296 0.000 1.345 31 H CB 0.093 29.614 29.762 -0.401 0.000 1.393 31 H HN 0.253 nan 8.280 nan 0.000 0.520 32 W N -0.186 121.062 121.300 -0.085 0.000 2.453 32 W HA -0.025 4.637 4.660 0.003 0.000 0.289 32 W C 1.258 177.518 176.519 -0.432 0.000 1.215 32 W CA 0.657 57.832 57.345 -0.284 0.000 1.297 32 W CB -0.943 28.226 29.460 -0.486 0.000 1.113 32 W HN 0.320 nan 8.180 nan 0.000 0.551 33 Y N 0.176 120.463 120.300 -0.023 0.000 2.466 33 Y HA 0.101 4.654 4.550 0.004 0.000 0.272 33 Y C 1.438 177.290 175.900 -0.081 0.000 1.169 33 Y CA -0.222 57.748 58.100 -0.216 0.000 1.285 33 Y CB -0.409 37.497 38.460 -0.923 0.000 1.078 33 Y HN -0.265 nan 8.280 nan 0.000 0.523 34 M N 0.576 120.229 119.600 0.087 0.000 2.238 34 M HA 0.385 4.867 4.480 0.004 0.000 0.347 34 M C -0.525 175.915 176.300 0.232 0.000 1.173 34 M CA 0.520 55.889 55.300 0.115 0.000 1.147 34 M CB 0.904 33.497 32.600 -0.012 0.000 1.547 34 M HN -0.024 nan 8.290 nan 0.000 0.455 35 R N 1.783 122.385 120.500 0.170 0.000 2.867 35 R HA 0.920 5.262 4.340 0.004 0.000 0.268 35 R C -0.464 175.887 176.300 0.084 0.000 1.014 35 R CA -0.498 55.665 56.100 0.106 0.000 0.946 35 R CB 2.261 32.593 30.300 0.053 0.000 1.208 35 R HN 1.126 nan 8.270 nan 0.000 0.477 36 G N -0.186 108.633 108.800 0.031 0.000 2.479 36 G HA2 -0.160 3.803 3.960 0.004 0.000 0.686 36 G HA3 -0.160 3.803 3.960 0.004 0.000 0.686 36 G C -0.079 174.887 174.900 0.111 0.000 1.295 36 G CA -0.625 44.478 45.100 0.005 0.000 0.922 36 G HN 0.865 nan 8.290 nan 0.000 0.582 37 H N 0.084 119.206 119.070 0.087 0.000 2.457 37 H HA -0.044 4.514 4.556 0.004 0.000 0.294 37 H C 2.146 177.559 175.328 0.142 0.000 1.064 37 H CA 1.410 57.519 56.048 0.102 0.000 1.330 37 H CB 0.234 30.052 29.762 0.092 0.000 1.395 37 H HN 0.384 nan 8.280 nan 0.000 0.541 38 N N 0.430 119.291 118.700 0.268 0.000 2.370 38 N HA -0.027 4.715 4.740 0.004 0.000 0.198 38 N C 0.909 176.487 175.510 0.113 0.000 1.156 38 N CA -0.139 53.046 53.050 0.225 0.000 0.839 38 N CB -0.129 38.541 38.487 0.304 0.000 0.989 38 N HN 0.271 nan 8.380 nan 0.000 0.468 39 F N 0.515 120.414 119.950 -0.085 0.000 2.087 39 F HA -0.252 4.277 4.527 0.004 0.000 0.299 39 F C 1.306 176.939 175.800 -0.279 0.000 1.100 39 F CA 1.719 59.555 58.000 -0.273 0.000 1.226 39 F CB -0.137 38.571 39.000 -0.486 0.000 0.983 39 F HN 0.033 nan 8.300 nan 0.000 0.479 40 F N -0.658 119.355 119.950 0.105 0.000 2.187 40 F HA -0.090 4.440 4.527 0.004 0.000 0.295 40 F C 2.806 178.558 175.800 -0.081 0.000 1.091 40 F CA 1.373 59.375 58.000 0.004 0.000 1.308 40 F CB -1.116 37.955 39.000 0.119 0.000 1.030 40 F HN 0.007 nan 8.300 nan 0.000 0.487 41 T N -0.943 113.704 114.554 0.155 0.000 3.055 41 T HA -0.064 4.288 4.350 0.004 0.000 0.265 41 T C 1.683 176.364 174.700 -0.032 0.000 1.111 41 T CA 0.950 63.089 62.100 0.065 0.000 1.118 41 T CB -0.158 68.762 68.868 0.086 0.000 0.909 41 T HN 0.068 nan 8.240 nan 0.000 0.501 42 L N 0.674 121.831 121.223 -0.110 0.000 2.357 42 L HA 0.506 4.849 4.340 0.004 0.000 0.211 42 L C 2.737 179.473 176.870 -0.224 0.000 1.075 42 L CA 1.191 55.930 54.840 -0.168 0.000 0.830 42 L CB -1.035 40.889 42.059 -0.225 0.000 0.996 42 L HN 0.395 nan 8.230 nan 0.000 0.467 43 G N -0.727 107.833 108.800 -0.401 0.000 2.476 43 G HA2 -0.323 3.639 3.960 0.004 0.000 0.218 43 G HA3 -0.323 3.639 3.960 0.004 0.000 0.218 43 G C 1.497 176.301 174.900 -0.160 0.000 1.164 43 G CA 0.954 45.738 45.100 -0.526 0.000 0.768 43 G HN 0.350 nan 8.290 nan 0.000 0.560 44 E N -0.180 119.969 120.200 -0.084 0.000 2.150 44 E HA 0.005 4.357 4.350 0.004 0.000 0.193 44 E C 2.462 179.071 176.600 0.014 0.000 0.985 44 E CA 0.811 57.216 56.400 0.008 0.000 0.814 44 E CB 0.016 29.729 29.700 0.021 0.000 0.752 44 E HN 0.196 nan 8.360 nan 0.000 0.466 45 K N -0.323 120.072 120.400 -0.009 0.000 2.057 45 K HA -0.011 4.311 4.320 0.004 0.000 0.206 45 K C 1.701 178.320 176.600 0.030 0.000 1.050 45 K CA 1.027 57.329 56.287 0.025 0.000 0.935 45 K CB 0.015 32.551 32.500 0.061 0.000 0.715 45 K HN 0.101 nan 8.250 nan 0.000 0.439 46 M N 1.009 120.614 119.600 0.007 0.000 2.229 46 M HA -0.103 4.380 4.480 0.004 0.000 0.264 46 M C 1.046 177.372 176.300 0.043 0.000 1.063 46 M CA 1.389 56.690 55.300 0.002 0.000 1.114 46 M CB -0.817 31.802 32.600 0.032 0.000 1.387 46 M HN 0.073 nan 8.290 nan 0.000 0.420 47 D N 1.041 121.488 120.400 0.078 0.000 2.104 47 D HA -0.162 4.481 4.640 0.004 0.000 0.194 47 D C 1.538 177.883 176.300 0.076 0.000 0.994 47 D CA 1.323 55.358 54.000 0.058 0.000 0.830 47 D CB -0.254 40.584 40.800 0.064 0.000 0.959 47 D HN 0.301 nan 8.370 nan 0.000 0.452 48 D N -0.009 120.423 120.400 0.053 0.000 2.144 48 D HA -0.104 4.538 4.640 0.004 0.000 0.199 48 D C 2.140 178.462 176.300 0.036 0.000 0.984 48 D CA 0.298 54.325 54.000 0.044 0.000 0.834 48 D CB -0.192 40.632 40.800 0.041 0.000 0.955 48 D HN 0.097 nan 8.370 nan 0.000 0.465 49 L N -0.096 121.146 121.223 0.032 0.000 2.072 49 L HA -0.110 4.233 4.340 0.004 0.000 0.205 49 L C 2.193 179.089 176.870 0.042 0.000 1.079 49 L CA 1.193 56.066 54.840 0.056 0.000 0.752 49 L CB -1.163 40.875 42.059 -0.036 0.000 0.906 49 L HN 0.090 nan 8.230 nan 0.000 0.436 50 Y N 0.141 120.355 120.300 -0.143 0.000 2.040 50 Y HA -0.379 4.173 4.550 0.003 0.000 0.275 50 Y C 2.728 178.550 175.900 -0.131 0.000 1.171 50 Y CA 2.310 60.286 58.100 -0.206 0.000 1.123 50 Y CB -0.220 38.101 38.460 -0.232 0.000 0.963 50 Y HN 0.186 nan 8.280 nan 0.000 0.493 51 S N -0.078 115.592 115.700 -0.050 0.000 2.365 51 S HA -0.303 4.169 4.470 0.004 0.000 0.225 51 S C 1.934 176.430 174.600 -0.174 0.000 1.039 51 S CA 1.648 59.783 58.200 -0.108 0.000 1.033 51 S CB -0.556 62.638 63.200 -0.009 0.000 0.887 51 S HN 0.630 nan 8.310 nan 0.000 0.447 52 E N 0.200 120.310 120.200 -0.151 0.000 2.051 52 E HA -0.141 4.212 4.350 0.004 0.000 0.192 52 E C 1.648 177.996 176.600 -0.420 0.000 0.991 52 E CA 1.088 57.335 56.400 -0.256 0.000 0.799 52 E CB -0.177 29.374 29.700 -0.248 0.000 0.748 52 E HN 0.551 nan 8.360 nan 0.000 0.449 53 F N 0.148 119.956 119.950 -0.237 0.000 2.325 53 F HA 0.048 4.578 4.527 0.005 0.000 0.299 53 F C 2.306 177.904 175.800 -0.337 0.000 1.090 53 F CA 0.968 58.808 58.000 -0.267 0.000 1.392 53 F CB -0.293 38.549 39.000 -0.263 0.000 1.053 53 F HN 0.148 nan 8.300 nan 0.000 0.521 54 G N -0.508 108.097 108.800 -0.325 0.000 2.422 54 G HA2 -0.185 3.777 3.960 0.004 0.000 0.218 54 G HA3 -0.185 3.777 3.960 0.004 0.000 0.218 54 G C 1.524 176.289 174.900 -0.223 0.000 1.140 54 G CA 0.575 45.467 45.100 -0.346 0.000 0.775 54 G HN 0.329 nan 8.290 nan 0.000 0.545 55 E N 0.044 120.115 120.200 -0.215 0.000 2.107 55 E HA -0.084 4.269 4.350 0.004 0.000 0.191 55 E C 2.695 179.185 176.600 -0.182 0.000 0.982 55 E CA 0.600 56.903 56.400 -0.161 0.000 0.809 55 E CB -0.048 29.569 29.700 -0.139 0.000 0.756 55 E HN 0.494 nan 8.360 nan 0.000 0.459 56 Q N 0.245 119.840 119.800 -0.342 0.000 2.061 56 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 56 Q C 2.297 178.183 176.000 -0.189 0.000 0.984 56 Q CA 1.138 56.622 55.803 -0.532 0.000 0.846 56 Q CB -0.246 28.005 28.738 -0.812 0.000 0.902 56 Q HN 0.323 nan 8.270 nan 0.000 0.421 57 M N 1.070 120.591 119.600 -0.131 0.000 2.073 57 M HA -0.236 4.247 4.480 0.004 0.000 0.258 57 M C 1.501 177.780 176.300 -0.035 0.000 1.070 57 M CA 1.961 57.218 55.300 -0.072 0.000 1.103 57 M CB -0.509 32.019 32.600 -0.121 0.000 1.321 57 M HN 0.128 nan 8.290 nan 0.000 0.405 58 D N -0.131 120.241 120.400 -0.047 0.000 2.104 58 D HA -0.193 4.450 4.640 0.004 0.000 0.194 58 D C 1.740 178.058 176.300 0.029 0.000 0.994 58 D CA 1.791 55.783 54.000 -0.012 0.000 0.830 58 D CB -0.014 40.771 40.800 -0.025 0.000 0.959 58 D HN 0.497 nan 8.370 nan 0.000 0.452 59 E N -0.740 119.497 120.200 0.061 0.000 2.204 59 E HA -0.110 4.242 4.350 0.004 0.000 0.194 59 E C 2.185 178.869 176.600 0.141 0.000 0.989 59 E CA 0.414 56.889 56.400 0.126 0.000 0.824 59 E CB 0.218 30.073 29.700 0.259 0.000 0.756 59 E HN 0.174 nan 8.360 nan 0.000 0.477 60 V N 0.909 120.916 119.914 0.154 0.000 2.323 60 V HA -0.209 3.914 4.120 0.004 0.000 0.244 60 V C 2.211 178.345 176.094 0.066 0.000 1.041 60 V CA 1.806 64.188 62.300 0.135 0.000 1.025 60 V CB -0.407 31.499 31.823 0.139 0.000 0.656 60 V HN 0.314 nan 8.190 nan 0.000 0.451 61 A N -0.766 122.082 122.820 0.047 0.000 1.968 61 A HA -0.185 4.138 4.320 0.004 0.000 0.217 61 A C 2.133 179.733 177.584 0.027 0.000 1.169 61 A CA 1.578 53.634 52.037 0.032 0.000 0.638 61 A CB -0.356 18.664 19.000 0.034 0.000 0.812 61 A HN 0.613 nan 8.150 nan 0.000 0.446 62 E N -1.029 119.190 120.200 0.031 0.000 2.158 62 E HA -0.135 4.217 4.350 0.004 0.000 0.191 62 E C 2.245 178.856 176.600 0.019 0.000 0.982 62 E CA 0.776 57.191 56.400 0.024 0.000 0.823 62 E CB -0.023 29.692 29.700 0.025 0.000 0.766 62 E HN 0.423 nan 8.360 nan 0.000 0.468 63 R N 1.129 121.644 120.500 0.025 0.000 2.073 63 R HA -0.100 4.242 4.340 0.004 0.000 0.229 63 R C 2.145 178.451 176.300 0.010 0.000 1.120 63 R CA 0.834 56.942 56.100 0.014 0.000 0.967 63 R CB -0.704 29.603 30.300 0.012 0.000 0.862 63 R HN 0.167 nan 8.270 nan 0.000 0.436 64 L N -0.056 121.175 121.223 0.014 0.000 2.042 64 L HA -0.117 4.225 4.340 0.004 0.000 0.210 64 L C 1.685 178.552 176.870 -0.006 0.000 1.076 64 L CA 1.676 56.518 54.840 0.003 0.000 0.749 64 L CB -0.698 41.356 42.059 -0.008 0.000 0.893 64 L HN 0.211 nan 8.230 nan 0.000 0.432 65 L N 0.118 121.339 121.223 -0.002 0.000 2.042 65 L HA -0.159 4.183 4.340 0.004 0.000 0.210 65 L C 2.699 179.568 176.870 -0.002 0.000 1.076 65 L CA 2.078 56.916 54.840 -0.003 0.000 0.749 65 L CB -1.966 40.095 42.059 0.003 0.000 0.893 65 L HN 0.450 nan 8.230 nan 0.000 0.432 66 A N -0.490 122.330 122.820 -0.000 0.000 2.066 66 A HA -0.068 4.255 4.320 0.004 0.000 0.218 66 A C 1.904 179.485 177.584 -0.004 0.000 1.157 66 A CA 1.179 53.215 52.037 -0.002 0.000 0.670 66 A CB -0.633 18.365 19.000 -0.002 0.000 0.804 66 A HN 0.559 nan 8.150 nan 0.000 0.453 67 I N -5.192 115.375 120.570 -0.004 0.000 3.861 67 I HA 0.505 4.677 4.170 0.004 0.000 0.329 67 I C 0.952 177.065 176.117 -0.006 0.000 1.321 67 I CA 0.507 61.804 61.300 -0.005 0.000 1.126 67 I CB -0.070 37.928 38.000 -0.003 0.000 1.018 67 I HN 0.280 nan 8.210 nan 0.000 0.407 68 G N 1.028 109.824 108.800 -0.007 0.000 2.131 68 G HA2 -0.140 3.823 3.960 0.004 0.000 0.201 68 G HA3 -0.140 3.823 3.960 0.004 0.000 0.201 68 G C 0.297 175.188 174.900 -0.015 0.000 1.000 68 G CA -0.297 44.797 45.100 -0.009 0.000 0.680 68 G HN 0.835 nan 8.290 nan 0.000 0.514 69 G N -0.840 107.947 108.800 -0.021 0.000 2.552 69 G HA2 0.684 4.646 3.960 0.004 0.000 0.318 69 G HA3 0.684 4.646 3.960 0.004 0.000 0.318 69 G C -0.247 174.625 174.900 -0.047 0.000 1.240 69 G CA 0.174 45.251 45.100 -0.038 0.000 1.002 69 G HN 0.899 nan 8.290 nan 0.000 0.493 70 S N 1.957 117.609 115.700 -0.080 0.000 2.718 70 S HA 0.447 4.919 4.470 0.004 0.000 0.294 70 S C -2.682 171.828 174.600 -0.150 0.000 1.157 70 S CA -0.725 57.426 58.200 -0.083 0.000 1.121 70 S CB 1.927 65.087 63.200 -0.066 0.000 1.015 70 S HN 0.518 nan 8.310 nan 0.000 0.479 71 P HA 0.140 nan 4.420 nan 0.000 0.267 71 P C -0.343 176.949 177.300 -0.014 0.000 1.205 71 P CA -0.252 62.798 63.100 -0.083 0.000 0.765 71 P CB 0.149 31.865 31.700 0.026 0.000 0.828 72 F N 1.436 121.455 119.950 0.115 0.000 2.642 72 F HA -0.033 4.496 4.527 0.004 0.000 0.371 72 F C 1.743 177.628 175.800 0.141 0.000 1.120 72 F CA 0.847 58.906 58.000 0.099 0.000 1.331 72 F CB 0.062 39.167 39.000 0.174 0.000 1.044 72 F HN 0.391 nan 8.300 nan 0.000 0.594 73 S N -0.598 115.161 115.700 0.099 0.000 3.078 73 S HA 0.223 4.695 4.470 0.004 0.000 0.248 73 S C -0.478 174.006 174.600 -0.194 0.000 0.857 73 S CA -0.005 58.221 58.200 0.042 0.000 1.139 73 S CB -0.156 63.098 63.200 0.091 0.000 1.186 73 S HN 0.763 nan 8.310 nan 0.000 0.567 74 T N -1.046 113.124 114.554 -0.639 0.000 2.916 74 T HA 0.650 5.002 4.350 0.004 0.000 0.305 74 T C 0.694 174.788 174.700 -1.010 0.000 1.119 74 T CA -0.824 60.940 62.100 -0.561 0.000 1.008 74 T CB 1.095 69.781 68.868 -0.305 0.000 1.129 74 T HN -0.050 nan 8.240 nan 0.000 0.480 75 L N 1.508 122.461 121.223 -0.450 0.000 2.013 75 L HA -0.043 4.299 4.340 0.004 0.000 0.212 75 L C 2.856 179.596 176.870 -0.216 0.000 1.073 75 L CA 2.077 56.807 54.840 -0.182 0.000 0.753 75 L CB -0.673 41.388 42.059 0.003 0.000 0.890 75 L HN 0.903 nan 8.230 nan 0.000 0.432 76 K N -0.152 120.125 120.400 -0.205 0.000 2.059 76 K HA -0.269 4.053 4.320 0.004 0.000 0.212 76 K C 2.036 178.498 176.600 -0.229 0.000 1.050 76 K CA 2.103 58.291 56.287 -0.165 0.000 0.927 76 K CB -0.136 32.287 32.500 -0.129 0.000 0.714 76 K HN 0.393 nan 8.250 nan 0.000 0.447 77 E N -0.513 119.471 120.200 -0.360 0.000 2.106 77 E HA -0.150 4.202 4.350 0.004 0.000 0.192 77 E C 1.922 178.243 176.600 -0.465 0.000 0.984 77 E CA 1.431 57.562 56.400 -0.449 0.000 0.806 77 E CB -0.163 29.290 29.700 -0.412 0.000 0.750 77 E HN 0.397 nan 8.360 nan 0.000 0.458 78 F N 0.748 120.566 119.950 -0.220 0.000 2.171 78 F HA -0.186 4.343 4.527 0.004 0.000 0.300 78 F C 2.244 177.929 175.800 -0.192 0.000 1.090 78 F CA 0.304 58.186 58.000 -0.197 0.000 1.293 78 F CB -0.183 38.763 39.000 -0.089 0.000 1.013 78 F HN -0.004 nan 8.300 nan 0.000 0.486 79 L N 0.044 121.267 121.223 0.000 0.000 2.093 79 L HA -0.177 4.166 4.340 0.004 0.000 0.208 79 L C 2.169 178.994 176.870 -0.075 0.000 1.085 79 L CA 1.375 56.198 54.840 -0.028 0.000 0.755 79 L CB -0.535 41.511 42.059 -0.022 0.000 0.904 79 L HN 0.172 nan 8.230 nan 0.000 0.435 80 E N -0.153 119.967 120.200 -0.135 0.000 2.268 80 E HA -0.160 4.193 4.350 0.004 0.000 0.195 80 E C 1.223 177.745 176.600 -0.129 0.000 0.995 80 E CA 1.044 57.366 56.400 -0.131 0.000 0.836 80 E CB 0.084 29.685 29.700 -0.165 0.000 0.763 80 E HN 0.550 nan 8.360 nan 0.000 0.491 81 N N -0.717 117.869 118.700 -0.190 0.000 2.297 81 N HA 0.144 4.886 4.740 0.004 0.000 0.208 81 N C -0.398 175.038 175.510 -0.124 0.000 1.176 81 N CA -0.008 52.951 53.050 -0.152 0.000 0.882 81 N CB 0.913 39.163 38.487 -0.395 0.000 1.134 81 N HN -0.041 nan 8.380 nan 0.000 0.489 82 A N 0.702 123.426 122.820 -0.161 0.000 2.440 82 A HA 0.259 4.581 4.320 0.004 0.000 0.251 82 A C 1.260 178.812 177.584 -0.053 0.000 1.089 82 A CA -0.100 51.805 52.037 -0.219 0.000 0.779 82 A CB 0.218 19.138 19.000 -0.133 0.000 1.022 82 A HN 0.325 nan 8.150 nan 0.000 0.492 83 S N 1.913 117.623 115.700 0.016 0.000 2.446 83 S HA 0.013 4.486 4.470 0.004 0.000 0.225 83 S C 0.610 175.216 174.600 0.009 0.000 1.016 83 S CA 0.570 58.837 58.200 0.111 0.000 0.943 83 S CB -0.541 62.809 63.200 0.249 0.000 0.786 83 S HN 0.498 nan 8.310 nan 0.000 0.508 84 V N 3.168 123.051 119.914 -0.052 0.000 2.599 84 V HA 0.141 4.263 4.120 0.004 0.000 0.300 84 V C 0.467 176.529 176.094 -0.053 0.000 1.034 84 V CA 0.251 62.501 62.300 -0.084 0.000 1.115 84 V CB 0.401 32.147 31.823 -0.128 0.000 0.934 84 V HN 0.466 nan 8.190 nan 0.000 0.485 85 E N 4.264 124.437 120.200 -0.046 0.000 2.231 85 E HA 0.465 4.817 4.350 0.004 0.000 0.277 85 E C -0.391 176.200 176.600 -0.016 0.000 0.999 85 E CA -0.434 55.951 56.400 -0.025 0.000 0.827 85 E CB 1.869 31.555 29.700 -0.023 0.000 1.101 85 E HN 0.889 nan 8.360 nan 0.000 0.393 86 E N 0.380 120.579 120.200 -0.002 0.000 2.343 86 E HA 0.793 5.145 4.350 0.004 0.000 0.270 86 E C -1.509 175.101 176.600 0.016 0.000 0.895 86 E CA -1.210 55.198 56.400 0.014 0.000 0.767 86 E CB 1.958 31.673 29.700 0.025 0.000 1.248 86 E HN 0.365 nan 8.360 nan 0.000 0.440 87 A N 2.082 124.918 122.820 0.026 0.000 2.515 87 A HA 0.657 4.979 4.320 0.004 0.000 0.298 87 A C -2.737 174.870 177.584 0.040 0.000 1.059 87 A CA -1.572 50.476 52.037 0.020 0.000 0.698 87 A CB 0.969 19.967 19.000 -0.004 0.000 1.289 87 A HN 0.549 nan 8.150 nan 0.000 0.404 88 P HA 0.142 nan 4.420 nan 0.000 0.269 88 P C -1.049 176.266 177.300 0.025 0.000 1.209 88 P CA 0.297 63.426 63.100 0.048 0.000 0.776 88 P CB 0.132 31.847 31.700 0.026 0.000 0.876 89 Y N 2.062 122.283 120.300 -0.130 0.000 2.636 89 Y HA 0.100 4.652 4.550 0.005 0.000 0.341 89 Y C 1.431 177.184 175.900 -0.245 0.000 1.169 89 Y CA 0.365 58.295 58.100 -0.284 0.000 1.498 89 Y CB -0.239 37.808 38.460 -0.689 0.000 1.362 89 Y HN 0.415 nan 8.280 nan 0.000 0.494 90 T N 0.082 114.463 114.554 -0.288 0.000 2.980 90 T HA 0.150 4.502 4.350 0.004 0.000 0.239 90 T C 0.408 174.942 174.700 -0.277 0.000 1.011 90 T CA 0.024 62.005 62.100 -0.199 0.000 1.171 90 T CB 0.025 68.818 68.868 -0.125 0.000 0.873 90 T HN 0.067 nan 8.240 nan 0.000 0.431 91 K N 3.702 123.885 120.400 -0.361 0.000 2.262 91 K HA 0.417 4.740 4.320 0.004 0.000 0.282 91 K C -2.642 173.619 176.600 -0.565 0.000 1.066 91 K CA -2.725 53.363 56.287 -0.333 0.000 0.901 91 K CB 0.516 32.882 32.500 -0.224 0.000 1.089 91 K HN 0.189 nan 8.250 nan 0.000 0.476 92 P HA -0.116 nan 4.420 nan 0.000 0.265 92 P C -0.932 176.273 177.300 -0.158 0.000 1.167 92 P CA 0.509 63.484 63.100 -0.208 0.000 0.760 92 P CB 0.437 32.140 31.700 0.006 0.000 0.783 93 K N 0.299 120.696 120.400 -0.004 0.000 2.443 93 K HA 0.449 4.771 4.320 0.004 0.000 0.251 93 K C 0.250 176.904 176.600 0.090 0.000 0.972 93 K CA -0.824 55.478 56.287 0.025 0.000 0.833 93 K CB 1.537 34.053 32.500 0.026 0.000 1.317 93 K HN 0.427 nan 8.250 nan 0.000 0.441 94 T N -1.467 113.124 114.554 0.061 0.000 2.813 94 T HA 0.055 4.407 4.350 0.004 0.000 0.297 94 T C 1.261 176.020 174.700 0.098 0.000 1.036 94 T CA -0.444 61.698 62.100 0.071 0.000 1.044 94 T CB 0.537 69.435 68.868 0.050 0.000 0.993 94 T HN 0.646 nan 8.240 nan 0.000 0.535 95 M N 0.798 120.463 119.600 0.108 0.000 2.149 95 M HA -0.077 4.405 4.480 0.004 0.000 0.261 95 M C 1.337 177.737 176.300 0.167 0.000 1.064 95 M CA 1.833 57.211 55.300 0.130 0.000 1.102 95 M CB -1.008 31.690 32.600 0.164 0.000 1.369 95 M HN 0.773 nan 8.290 nan 0.000 0.408 96 D N -0.540 119.964 120.400 0.174 0.000 2.097 96 D HA -0.186 4.456 4.640 0.004 0.000 0.195 96 D C 2.037 178.408 176.300 0.118 0.000 0.989 96 D CA 1.306 55.413 54.000 0.178 0.000 0.827 96 D CB -0.248 40.619 40.800 0.111 0.000 0.966 96 D HN 0.506 nan 8.370 nan 0.000 0.456 97 Q N -0.226 119.623 119.800 0.081 0.000 2.124 97 Q HA -0.083 4.259 4.340 0.004 0.000 0.202 97 Q C 2.398 178.430 176.000 0.053 0.000 0.977 97 Q CA 0.676 56.512 55.803 0.055 0.000 0.850 97 Q CB -0.100 28.659 28.738 0.036 0.000 0.901 97 Q HN 0.378 nan 8.270 nan 0.000 0.429 98 L N -0.128 121.136 121.223 0.068 0.000 2.083 98 L HA -0.188 4.154 4.340 0.004 0.000 0.209 98 L C 2.353 179.218 176.870 -0.009 0.000 1.083 98 L CA 0.730 55.598 54.840 0.046 0.000 0.752 98 L CB -0.323 41.769 42.059 0.055 0.000 0.899 98 L HN 0.292 nan 8.230 nan 0.000 0.433 99 M N -1.026 118.579 119.600 0.009 0.000 2.419 99 M HA -0.072 4.410 4.480 0.004 0.000 0.264 99 M C 2.108 178.412 176.300 0.006 0.000 1.082 99 M CA 1.149 56.432 55.300 -0.029 0.000 1.119 99 M CB -0.735 31.906 32.600 0.067 0.000 1.398 99 M HN 0.209 nan 8.290 nan 0.000 0.453 100 E N 0.438 120.662 120.200 0.040 0.000 2.047 100 E HA -0.199 4.153 4.350 0.004 0.000 0.191 100 E C 1.554 178.150 176.600 -0.007 0.000 0.987 100 E CA 1.334 57.752 56.400 0.030 0.000 0.799 100 E CB -0.325 29.396 29.700 0.036 0.000 0.752 100 E HN 0.467 nan 8.360 nan 0.000 0.449 101 D N 1.142 121.534 120.400 -0.013 0.000 2.117 101 D HA -0.135 4.507 4.640 0.004 0.000 0.197 101 D C 2.113 178.378 176.300 -0.058 0.000 0.987 101 D CA 0.519 54.502 54.000 -0.028 0.000 0.829 101 D CB -0.223 40.573 40.800 -0.008 0.000 0.961 101 D HN 0.048 nan 8.370 nan 0.000 0.460 102 L N -0.047 121.127 121.223 -0.081 0.000 1.990 102 L HA -0.188 4.154 4.340 0.004 0.000 0.213 102 L C 2.353 179.135 176.870 -0.147 0.000 1.072 102 L CA 1.311 56.075 54.840 -0.127 0.000 0.755 102 L CB -0.403 41.481 42.059 -0.292 0.000 0.889 102 L HN 0.043 nan 8.230 nan 0.000 0.432 103 V N -0.191 119.656 119.914 -0.111 0.000 2.515 103 V HA -0.164 3.958 4.120 0.004 0.000 0.250 103 V C 2.580 178.638 176.094 -0.060 0.000 1.058 103 V CA 1.600 63.871 62.300 -0.049 0.000 1.064 103 V CB -0.710 31.136 31.823 0.038 0.000 0.675 103 V HN 0.648 nan 8.190 nan 0.000 0.461 104 G N -0.856 107.902 108.800 -0.069 0.000 2.422 104 G HA2 -0.198 3.764 3.960 0.004 0.000 0.218 104 G HA3 -0.198 3.764 3.960 0.004 0.000 0.218 104 G C 1.678 176.494 174.900 -0.141 0.000 1.140 104 G CA 1.414 46.469 45.100 -0.075 0.000 0.775 104 G HN 0.467 nan 8.290 nan 0.000 0.545 105 T N 1.164 115.586 114.554 -0.220 0.000 2.857 105 T HA 0.046 4.398 4.350 0.004 0.000 0.266 105 T C 2.424 176.815 174.700 -0.515 0.000 1.048 105 T CA 0.521 62.384 62.100 -0.395 0.000 1.139 105 T CB -0.128 68.424 68.868 -0.527 0.000 0.874 105 T HN 0.142 nan 8.240 nan 0.000 0.455 106 L N 0.680 121.649 121.223 -0.423 0.000 2.131 106 L HA -0.078 4.264 4.340 0.004 0.000 0.210 106 L C 2.653 179.417 176.870 -0.177 0.000 1.092 106 L CA 1.321 55.976 54.840 -0.309 0.000 0.759 106 L CB -0.474 41.541 42.059 -0.074 0.000 0.903 106 L HN 0.301 nan 8.230 nan 0.000 0.435 107 E N 0.179 120.306 120.200 -0.121 0.000 2.031 107 E HA -0.257 4.095 4.350 0.004 0.000 0.193 107 E C 2.265 178.812 176.600 -0.088 0.000 0.994 107 E CA 1.137 57.499 56.400 -0.063 0.000 0.800 107 E CB -0.167 29.514 29.700 -0.032 0.000 0.752 107 E HN 0.386 nan 8.360 nan 0.000 0.447 108 L N 0.945 122.091 121.223 -0.128 0.000 2.013 108 L HA -0.254 4.089 4.340 0.004 0.000 0.212 108 L C 2.271 179.051 176.870 -0.150 0.000 1.073 108 L CA 1.297 56.065 54.840 -0.120 0.000 0.753 108 L CB -0.122 41.851 42.059 -0.144 0.000 0.890 108 L HN 0.206 nan 8.230 nan 0.000 0.432 109 L N -0.619 120.437 121.223 -0.278 0.000 2.093 109 L HA -0.224 4.118 4.340 0.004 0.000 0.208 109 L C 2.845 179.475 176.870 -0.401 0.000 1.085 109 L CA 1.316 55.906 54.840 -0.417 0.000 0.755 109 L CB -0.571 41.135 42.059 -0.589 0.000 0.904 109 L HN 0.362 nan 8.230 nan 0.000 0.435 110 R N 0.420 120.799 120.500 -0.202 0.000 2.080 110 R HA -0.208 4.134 4.340 0.004 0.000 0.236 110 R C 1.769 178.099 176.300 0.050 0.000 1.137 110 R CA 2.228 58.308 56.100 -0.033 0.000 0.943 110 R CB -0.261 30.051 30.300 0.020 0.000 0.846 110 R HN 0.322 nan 8.270 nan 0.000 0.431 111 D N 0.326 120.742 120.400 0.027 0.000 2.144 111 D HA -0.134 4.508 4.640 0.004 0.000 0.200 111 D C 1.802 178.168 176.300 0.111 0.000 0.978 111 D CA 1.151 55.185 54.000 0.058 0.000 0.833 111 D CB -0.156 40.663 40.800 0.031 0.000 0.961 111 D HN 0.460 nan 8.370 nan 0.000 0.470 112 E N -0.416 119.865 120.200 0.135 0.000 2.072 112 E HA -0.146 4.207 4.350 0.004 0.000 0.191 112 E C 1.931 178.857 176.600 0.543 0.000 0.985 112 E CA 0.545 57.126 56.400 0.301 0.000 0.801 112 E CB -0.040 29.831 29.700 0.284 0.000 0.750 112 E HN 0.313 nan 8.360 nan 0.000 0.452 113 Y N 1.190 121.680 120.300 0.317 0.000 2.293 113 Y HA -0.143 4.409 4.550 0.003 0.000 0.291 113 Y C 2.322 178.273 175.900 0.086 0.000 1.137 113 Y CA 0.829 59.120 58.100 0.319 0.000 1.202 113 Y CB -0.507 38.124 38.460 0.285 0.000 0.990 113 Y HN -0.065 nan 8.280 nan 0.000 0.537 114 K N 0.819 121.357 120.400 0.229 0.000 2.032 114 K HA -0.208 4.114 4.320 0.004 0.000 0.209 114 K C 1.940 178.539 176.600 -0.002 0.000 1.048 114 K CA 1.782 58.122 56.287 0.089 0.000 0.927 114 K CB -0.347 32.200 32.500 0.078 0.000 0.712 114 K HN 0.367 nan 8.250 nan 0.000 0.441 115 Q N -1.106 118.697 119.800 0.004 0.000 2.096 115 Q HA -0.092 4.250 4.340 0.004 0.000 0.204 115 Q C 2.125 177.935 176.000 -0.316 0.000 0.982 115 Q CA 1.545 57.298 55.803 -0.084 0.000 0.850 115 Q CB -0.341 28.401 28.738 0.006 0.000 0.901 115 Q HN 0.557 nan 8.270 nan 0.000 0.422 116 G N 0.526 108.921 108.800 -0.674 0.000 2.421 116 G HA2 -0.175 3.787 3.960 0.004 0.000 0.217 116 G HA3 -0.175 3.787 3.960 0.004 0.000 0.217 116 G C 1.376 175.933 174.900 -0.571 0.000 1.143 116 G CA 0.297 44.604 45.100 -1.320 0.000 0.784 116 G HN 0.197 nan 8.290 nan 0.000 0.541 117 I N 0.318 120.707 120.570 -0.300 0.000 2.252 117 I HA -0.112 4.060 4.170 0.004 0.000 0.245 117 I C 2.718 178.749 176.117 -0.143 0.000 1.102 117 I CA 1.156 62.355 61.300 -0.169 0.000 1.385 117 I CB -0.074 37.881 38.000 -0.074 0.000 1.064 117 I HN 0.194 nan 8.210 nan 0.000 0.414 118 E N 0.324 120.444 120.200 -0.133 0.000 2.106 118 E HA -0.229 4.123 4.350 0.004 0.000 0.192 118 E C 2.058 178.594 176.600 -0.107 0.000 0.984 118 E CA 1.081 57.423 56.400 -0.096 0.000 0.806 118 E CB -0.090 29.564 29.700 -0.075 0.000 0.750 118 E HN 0.369 nan 8.360 nan 0.000 0.458 119 L N -0.132 120.997 121.223 -0.156 0.000 2.156 119 L HA -0.029 4.313 4.340 0.004 0.000 0.208 119 L C 2.105 178.905 176.870 -0.117 0.000 1.095 119 L CA 1.697 56.453 54.840 -0.138 0.000 0.770 119 L CB -0.287 41.659 42.059 -0.189 0.000 0.914 119 L HN -0.065 nan 8.230 nan 0.000 0.439 120 T N -1.462 113.007 114.554 -0.142 0.000 3.051 120 T HA -0.056 4.296 4.350 0.004 0.000 0.255 120 T C 1.340 175.991 174.700 -0.081 0.000 1.085 120 T CA 0.997 63.032 62.100 -0.109 0.000 1.109 120 T CB -0.085 68.696 68.868 -0.145 0.000 0.921 120 T HN 0.545 nan 8.240 nan 0.000 0.488 121 D N 0.888 121.239 120.400 -0.082 0.000 2.123 121 D HA -0.006 4.637 4.640 0.004 0.000 0.200 121 D C 2.131 178.401 176.300 -0.050 0.000 0.976 121 D CA 1.108 55.072 54.000 -0.061 0.000 0.831 121 D CB 0.132 40.897 40.800 -0.058 0.000 0.974 121 D HN 0.252 nan 8.370 nan 0.000 0.469 122 K N 0.055 120.424 120.400 -0.052 0.000 2.057 122 K HA -0.083 4.239 4.320 0.004 0.000 0.207 122 K C 1.813 178.392 176.600 -0.035 0.000 1.049 122 K CA 1.146 57.409 56.287 -0.040 0.000 0.931 122 K CB -0.025 32.451 32.500 -0.040 0.000 0.714 122 K HN 0.271 nan 8.250 nan 0.000 0.440 123 E N -0.306 119.871 120.200 -0.039 0.000 2.502 123 E HA 0.008 4.360 4.350 0.004 0.000 0.194 123 E C 0.635 177.217 176.600 -0.029 0.000 1.062 123 E CA 0.251 56.633 56.400 -0.031 0.000 0.867 123 E CB 0.272 29.955 29.700 -0.029 0.000 0.888 123 E HN 0.474 nan 8.360 nan 0.000 0.510 124 G N 2.841 111.621 108.800 -0.033 0.000 2.179 124 G HA2 -0.280 3.682 3.960 0.004 0.000 0.257 124 G HA3 -0.280 3.682 3.960 0.004 0.000 0.257 124 G C -0.073 174.808 174.900 -0.032 0.000 1.010 124 G CA 0.489 45.570 45.100 -0.031 0.000 0.736 124 G HN 0.293 nan 8.290 nan 0.000 0.513 125 D N 0.626 121.004 120.400 -0.038 0.000 2.558 125 D HA 0.290 4.932 4.640 0.004 0.000 0.221 125 D C 1.437 177.707 176.300 -0.049 0.000 1.143 125 D CA -0.413 53.564 54.000 -0.038 0.000 1.010 125 D CB -0.047 40.732 40.800 -0.035 0.000 1.068 125 D HN 0.291 nan 8.370 nan 0.000 0.511 126 D N 1.772 122.145 120.400 -0.044 0.000 2.149 126 D HA -0.142 4.501 4.640 0.004 0.000 0.198 126 D C 1.955 178.218 176.300 -0.061 0.000 0.990 126 D CA 0.811 54.781 54.000 -0.050 0.000 0.839 126 D CB 0.463 41.238 40.800 -0.040 0.000 0.948 126 D HN 0.290 nan 8.370 nan 0.000 0.460 127 V N 1.142 121.021 119.914 -0.057 0.000 2.358 127 V HA -0.184 3.938 4.120 0.004 0.000 0.246 127 V C 2.550 178.587 176.094 -0.094 0.000 1.047 127 V CA 1.753 64.012 62.300 -0.068 0.000 1.035 127 V CB -0.621 31.171 31.823 -0.053 0.000 0.658 127 V HN 0.204 nan 8.190 nan 0.000 0.452 128 T N -0.129 114.375 114.554 -0.084 0.000 2.857 128 T HA -0.162 4.191 4.350 0.004 0.000 0.266 128 T C 1.918 176.536 174.700 -0.137 0.000 1.048 128 T CA 1.386 63.427 62.100 -0.099 0.000 1.139 128 T CB -0.438 68.397 68.868 -0.054 0.000 0.874 128 T HN 0.501 nan 8.240 nan 0.000 0.455 129 N N 1.421 120.051 118.700 -0.116 0.000 2.021 129 N HA -0.221 4.521 4.740 0.004 0.000 0.198 129 N C 1.736 177.162 175.510 -0.139 0.000 1.041 129 N CA 2.235 55.212 53.050 -0.121 0.000 0.862 129 N CB -0.330 38.102 38.487 -0.092 0.000 1.048 129 N HN 0.408 nan 8.380 nan 0.000 0.427 130 D N 0.046 120.369 120.400 -0.128 0.000 2.144 130 D HA -0.140 4.502 4.640 0.004 0.000 0.199 130 D C 2.385 178.557 176.300 -0.214 0.000 0.984 130 D CA 0.967 54.887 54.000 -0.133 0.000 0.834 130 D CB -0.083 40.658 40.800 -0.099 0.000 0.955 130 D HN 0.339 nan 8.370 nan 0.000 0.465 131 M N -0.420 119.009 119.600 -0.286 0.000 2.086 131 M HA -0.156 4.326 4.480 0.004 0.000 0.261 131 M C 1.408 177.216 176.300 -0.819 0.000 1.067 131 M CA 1.158 56.137 55.300 -0.535 0.000 1.116 131 M CB -0.012 32.284 32.600 -0.506 0.000 1.348 131 M HN 0.126 nan 8.290 nan 0.000 0.407 132 L N 0.608 121.513 121.223 -0.531 0.000 2.093 132 L HA -0.112 4.230 4.340 0.004 0.000 0.208 132 L C 2.177 178.955 176.870 -0.154 0.000 1.085 132 L CA 1.617 56.213 54.840 -0.406 0.000 0.755 132 L CB -0.897 41.012 42.059 -0.249 0.000 0.904 132 L HN 0.377 nan 8.230 nan 0.000 0.435 133 I N -0.930 119.564 120.570 -0.127 0.000 2.179 133 I HA -0.317 3.855 4.170 0.004 0.000 0.242 133 I C 2.544 178.668 176.117 0.011 0.000 1.088 133 I CA 1.234 62.517 61.300 -0.029 0.000 1.357 133 I CB -0.452 37.520 38.000 -0.046 0.000 1.051 133 I HN 0.219 nan 8.210 nan 0.000 0.409 134 A N 0.675 123.459 122.820 -0.061 0.000 1.902 134 A HA -0.192 4.131 4.320 0.004 0.000 0.217 134 A C 2.262 179.969 177.584 0.204 0.000 1.181 134 A CA 1.432 53.481 52.037 0.019 0.000 0.623 134 A CB -1.048 17.926 19.000 -0.043 0.000 0.818 134 A HN 0.402 nan 8.150 nan 0.000 0.443 135 F N -0.227 119.757 119.950 0.058 0.000 2.146 135 F HA -0.169 4.359 4.527 0.003 0.000 0.298 135 F C 2.428 178.370 175.800 0.237 0.000 1.096 135 F CA 1.343 59.427 58.000 0.141 0.000 1.275 135 F CB -0.117 39.000 39.000 0.196 0.000 1.008 135 F HN 0.217 nan 8.300 nan 0.000 0.480 136 K N 1.130 121.805 120.400 0.458 0.000 2.152 136 K HA -0.172 4.150 4.320 0.004 0.000 0.206 136 K C 2.050 178.775 176.600 0.208 0.000 1.048 136 K CA 1.130 57.624 56.287 0.345 0.000 0.933 136 K CB -0.170 32.496 32.500 0.276 0.000 0.721 136 K HN 0.189 nan 8.250 nan 0.000 0.447 137 A N 0.093 123.009 122.820 0.161 0.000 1.929 137 A HA -0.111 4.211 4.320 0.004 0.000 0.216 137 A C 2.170 179.798 177.584 0.073 0.000 1.176 137 A CA 1.815 53.912 52.037 0.099 0.000 0.628 137 A CB -0.734 18.309 19.000 0.071 0.000 0.816 137 A HN 0.400 nan 8.150 nan 0.000 0.444 138 S N -0.400 115.340 115.700 0.067 0.000 2.355 138 S HA -0.084 4.388 4.470 0.004 0.000 0.222 138 S C 1.905 176.449 174.600 -0.093 0.000 1.031 138 S CA 1.272 59.434 58.200 -0.063 0.000 0.993 138 S CB -0.493 62.674 63.200 -0.055 0.000 0.859 138 S HN 0.470 nan 8.310 nan 0.000 0.453 139 I N 1.641 122.291 120.570 0.134 0.000 2.208 139 I HA -0.191 3.982 4.170 0.004 0.000 0.245 139 I C 2.026 178.258 176.117 0.192 0.000 1.097 139 I CA 1.421 62.873 61.300 0.253 0.000 1.363 139 I CB -0.356 37.805 38.000 0.268 0.000 1.051 139 I HN 0.269 nan 8.210 nan 0.000 0.413 140 D N 0.578 121.067 120.400 0.148 0.000 2.144 140 D HA -0.179 4.463 4.640 0.004 0.000 0.200 140 D C 2.084 178.505 176.300 0.200 0.000 0.978 140 D CA 1.032 55.126 54.000 0.157 0.000 0.833 140 D CB -0.115 40.758 40.800 0.122 0.000 0.961 140 D HN 0.272 nan 8.370 nan 0.000 0.470 141 K N -0.073 120.415 120.400 0.148 0.000 2.026 141 K HA -0.157 4.165 4.320 0.004 0.000 0.208 141 K C 1.988 178.714 176.600 0.211 0.000 1.048 141 K CA 1.044 57.464 56.287 0.222 0.000 0.929 141 K CB 0.057 32.611 32.500 0.089 0.000 0.713 141 K HN 0.152 nan 8.250 nan 0.000 0.439 142 H N 0.428 119.640 119.070 0.236 0.000 2.421 142 H HA -0.090 4.468 4.556 0.003 0.000 0.298 142 H C 2.109 177.619 175.328 0.305 0.000 1.087 142 H CA 1.316 57.521 56.048 0.261 0.000 1.330 142 H CB -0.181 29.847 29.762 0.444 0.000 1.388 142 H HN 0.253 nan 8.280 nan 0.000 0.526 143 I N -0.387 120.412 120.570 0.383 0.000 2.286 143 I HA -0.253 3.919 4.170 0.004 0.000 0.245 143 I C 2.595 178.889 176.117 0.294 0.000 1.104 143 I CA 0.898 62.385 61.300 0.311 0.000 1.397 143 I CB -0.206 37.933 38.000 0.231 0.000 1.072 143 I HN 0.271 nan 8.210 nan 0.000 0.417 144 W N 2.040 123.416 121.300 0.128 0.000 2.317 144 W HA -0.273 4.389 4.660 0.003 0.000 0.318 144 W C 2.297 178.866 176.519 0.082 0.000 1.227 144 W CA 1.646 59.043 57.345 0.088 0.000 1.269 144 W CB -0.656 28.838 29.460 0.056 0.000 1.155 144 W HN 0.003 nan 8.180 nan 0.000 0.484 145 M N -0.689 118.589 119.600 -0.538 0.000 2.067 145 M HA -0.168 4.314 4.480 0.004 0.000 0.260 145 M C 2.249 178.295 176.300 -0.423 0.000 1.069 145 M CA 2.045 56.844 55.300 -0.834 0.000 1.117 145 M CB -1.112 30.991 32.600 -0.827 0.000 1.334 145 M HN -0.029 nan 8.290 nan 0.000 0.407 146 F N 0.457 120.375 119.950 -0.053 0.000 2.234 146 F HA -0.133 4.396 4.527 0.003 0.000 0.299 146 F C 2.475 178.343 175.800 0.114 0.000 1.087 146 F CA 0.792 58.812 58.000 0.033 0.000 1.340 146 F CB -0.330 38.673 39.000 0.005 0.000 1.031 146 F HN -0.019 nan 8.300 nan 0.000 0.500 147 K N 0.537 121.071 120.400 0.223 0.000 2.026 147 K HA -0.110 4.213 4.320 0.004 0.000 0.208 147 K C 2.331 179.013 176.600 0.136 0.000 1.048 147 K CA 1.267 57.663 56.287 0.181 0.000 0.929 147 K CB -1.016 31.593 32.500 0.181 0.000 0.713 147 K HN 0.249 nan 8.250 nan 0.000 0.439 148 A N 0.891 123.753 122.820 0.069 0.000 1.908 148 A HA -0.187 4.136 4.320 0.004 0.000 0.218 148 A C 2.114 179.725 177.584 0.045 0.000 1.181 148 A CA 1.468 53.528 52.037 0.037 0.000 0.627 148 A CB -0.819 18.143 19.000 -0.062 0.000 0.818 148 A HN 0.353 nan 8.150 nan 0.000 0.445 149 F N 0.334 120.248 119.950 -0.059 0.000 2.202 149 F HA -0.081 4.448 4.527 0.004 0.000 0.301 149 F C 1.451 177.270 175.800 0.032 0.000 1.082 149 F CA 1.550 59.540 58.000 -0.016 0.000 1.313 149 F CB -0.077 38.924 39.000 0.002 0.000 1.024 149 F HN 0.119 nan 8.300 nan 0.000 0.495 150 L N -0.004 121.275 121.223 0.094 0.000 2.612 150 L HA 0.273 4.616 4.340 0.004 0.000 0.230 150 L C 1.609 178.465 176.870 -0.022 0.000 1.140 150 L CA 0.519 55.377 54.840 0.028 0.000 0.896 150 L CB -0.759 41.393 42.059 0.155 0.000 1.065 150 L HN 0.382 nan 8.230 nan 0.000 0.447 151 G N 0.574 109.354 108.800 -0.034 0.000 2.143 151 G HA2 -0.265 3.697 3.960 0.004 0.000 0.248 151 G HA3 -0.265 3.697 3.960 0.004 0.000 0.248 151 G C 0.137 175.054 174.900 0.029 0.000 0.991 151 G CA 0.226 45.318 45.100 -0.014 0.000 0.689 151 G HN 0.443 nan 8.290 nan 0.000 0.522 152 K N -0.383 120.053 120.400 0.059 0.000 2.350 152 K HA 0.835 5.158 4.320 0.004 0.000 0.241 152 K C 0.370 177.036 176.600 0.109 0.000 0.994 152 K CA -0.457 55.876 56.287 0.075 0.000 0.839 152 K CB 1.868 34.414 32.500 0.076 0.000 1.244 152 K HN 0.564 nan 8.250 nan 0.000 0.443 153 A N 1.820 124.703 122.820 0.105 0.000 2.366 153 A HA 0.238 4.560 4.320 0.004 0.000 0.249 153 A C -1.431 176.240 177.584 0.145 0.000 1.084 153 A CA -1.203 50.910 52.037 0.128 0.000 0.794 153 A CB -0.363 18.689 19.000 0.087 0.000 1.034 153 A HN 0.578 nan 8.150 nan 0.000 0.491 154 P HA -0.180 nan 4.420 nan 0.000 0.216 154 P C 1.086 178.461 177.300 0.125 0.000 1.157 154 P CA 1.531 64.741 63.100 0.185 0.000 0.880 154 P CB 0.012 31.824 31.700 0.187 0.000 0.791 155 L N -2.244 119.034 121.223 0.091 0.000 2.513 155 L HA 0.188 4.530 4.340 0.004 0.000 0.222 155 L C 1.297 178.201 176.870 0.057 0.000 1.096 155 L CA -0.057 54.823 54.840 0.067 0.000 0.857 155 L CB -0.603 41.487 42.059 0.051 0.000 1.026 155 L HN 0.135 nan 8.230 nan 0.000 0.469 156 E N 0.000 120.237 120.200 0.061 0.000 2.725 156 E HA 0.000 4.352 4.350 0.004 0.000 0.291 156 E CA 0.000 56.432 56.400 0.053 0.000 0.976 156 E CB 0.000 29.733 29.700 0.056 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440