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 2wh2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 L N 3.753 125.022 121.223 0.075 0.000 1.202 2 L HA 0.083 4.423 4.340 0.000 0.000 0.636 2 L C -1.787 175.130 176.870 0.078 0.000 1.032 2 L CA 0.666 55.588 54.840 0.137 0.000 1.333 2 L CB -0.547 41.630 42.059 0.196 0.000 2.198 2 L HN 0.813 nan 8.230 nan 0.000 1.058 3 M N 4.150 123.744 119.600 -0.010 0.000 2.575 3 M HA 0.921 5.401 4.480 0.000 0.000 0.284 3 M C -2.502 173.689 176.300 -0.182 0.000 1.253 3 M CA -1.582 53.502 55.300 -0.359 0.000 0.861 3 M CB 2.158 34.394 32.600 -0.606 0.000 1.733 3 M HN 0.242 nan 8.290 nan 0.000 0.462 4 P HA 0.121 nan 4.420 nan 0.000 0.271 4 P C -0.877 176.371 177.300 -0.086 0.000 1.238 4 P CA -0.070 62.995 63.100 -0.059 0.000 0.794 4 P CB 0.817 32.430 31.700 -0.145 0.000 0.959 5 R N 0.106 120.596 120.500 -0.017 0.000 2.613 5 R HA 0.169 4.509 4.340 0.000 0.000 0.361 5 R C 0.540 176.827 176.300 -0.021 0.000 1.072 5 R CA -0.189 55.898 56.100 -0.023 0.000 1.089 5 R CB 0.134 30.431 30.300 -0.005 0.000 1.343 5 R HN 0.370 nan 8.270 nan 0.000 0.571 6 R N -0.842 119.642 120.500 -0.027 0.000 2.972 6 R HA 0.254 4.594 4.340 0.000 0.000 0.091 6 R C -0.866 175.417 176.300 -0.028 0.000 0.518 6 R CA -0.472 55.612 56.100 -0.025 0.000 0.321 6 R CB -0.479 29.808 30.300 -0.022 0.000 0.284 6 R HN 0.113 nan 8.270 nan 0.000 0.318 7 M N 1.094 120.673 119.600 -0.034 0.000 4.192 7 M HA -0.142 4.338 4.480 0.000 0.000 0.157 7 M C -0.248 175.979 176.300 -0.121 0.000 1.510 7 M CA 0.779 56.053 55.300 -0.042 0.000 1.104 7 M CB -0.063 32.541 32.600 0.006 0.000 1.326 7 M HN 0.534 nan 8.290 nan 0.000 0.190 8 K N 2.292 122.548 120.400 -0.239 0.000 2.228 8 K HA 0.076 4.396 4.320 0.000 0.000 0.202 8 K C -0.516 175.584 176.600 -0.835 0.000 1.051 8 K CA 1.293 57.239 56.287 -0.567 0.000 0.960 8 K CB 0.111 32.143 32.500 -0.780 0.000 0.743 8 K HN 0.588 nan 8.250 nan 0.000 0.458 9 Y N 0.720 121.026 120.300 0.010 0.000 2.361 9 Y HA 0.241 4.791 4.550 0.000 0.000 0.337 9 Y C 1.053 176.960 175.900 0.011 0.000 0.965 9 Y CA -1.318 56.786 58.100 0.007 0.000 1.091 9 Y CB 1.440 39.901 38.460 0.001 0.000 1.182 9 Y HN -0.129 nan 8.280 nan 0.000 0.450 10 R N 0.999 121.580 120.500 0.134 0.000 2.115 10 R HA 0.067 4.407 4.340 0.000 0.000 0.230 10 R C -0.585 175.752 176.300 0.062 0.000 1.111 10 R CA 0.989 57.140 56.100 0.085 0.000 0.976 10 R CB 0.051 30.384 30.300 0.054 0.000 0.870 10 R HN 0.453 nan 8.270 nan 0.000 0.445 11 K N 1.125 121.560 120.400 0.059 0.000 2.371 11 K HA 0.204 4.524 4.320 0.000 0.000 0.251 11 K C -1.157 175.448 176.600 0.007 0.000 0.934 11 K CA -0.765 55.522 56.287 0.000 0.000 0.798 11 K CB 2.272 34.757 32.500 -0.025 0.000 1.204 11 K HN 0.191 nan 8.250 nan 0.000 0.427 12 Q N 1.321 121.105 119.800 -0.026 0.000 2.421 12 Q HA 0.321 4.661 4.340 0.000 0.000 0.280 12 Q C -1.007 174.969 176.000 -0.040 0.000 1.085 12 Q CA -1.129 54.657 55.803 -0.029 0.000 0.807 12 Q CB 1.662 30.395 28.738 -0.008 0.000 1.405 12 Q HN 0.403 nan 8.270 nan 0.000 0.419 13 Q N 0.920 120.703 119.800 -0.028 0.000 2.414 13 Q HA -0.005 4.335 4.340 0.000 0.000 0.288 13 Q C 0.610 176.632 176.000 0.036 0.000 1.086 13 Q CA 0.187 55.990 55.803 -0.000 0.000 0.943 13 Q CB 0.741 29.479 28.738 -0.000 0.000 1.282 13 Q HN 0.607 nan 8.270 nan 0.000 0.438 14 R N 0.942 121.501 120.500 0.099 0.000 2.120 14 R HA -0.115 4.225 4.340 0.000 0.000 0.234 14 R C 0.905 177.393 176.300 0.313 0.000 1.123 14 R CA 1.096 57.346 56.100 0.249 0.000 0.975 14 R CB -0.440 30.026 30.300 0.276 0.000 0.866 14 R HN 0.944 nan 8.270 nan 0.000 0.446 15 G N 0.248 109.153 108.800 0.175 0.000 2.692 15 G HA2 -0.354 3.606 3.960 0.000 0.000 0.248 15 G HA3 -0.354 3.606 3.960 0.000 0.000 0.248 15 G C -0.621 174.378 174.900 0.165 0.000 1.340 15 G CA 0.260 45.454 45.100 0.157 0.000 0.896 15 G HN 0.454 nan 8.290 nan 0.000 0.570 16 R N -1.664 118.916 120.500 0.132 0.000 2.799 16 R HA 0.660 5.000 4.340 0.000 0.000 0.270 16 R C -0.925 175.416 176.300 0.069 0.000 1.010 16 R CA -1.005 55.139 56.100 0.073 0.000 0.916 16 R CB 1.113 31.435 30.300 0.036 0.000 1.228 16 R HN 0.571 nan 8.270 nan 0.000 0.469 17 L N 3.593 124.822 121.223 0.010 0.000 2.387 17 L HA 0.452 4.792 4.340 0.000 0.000 0.259 17 L C -0.605 176.259 176.870 -0.010 0.000 1.050 17 L CA -0.536 54.308 54.840 0.006 0.000 0.922 17 L CB 1.198 43.228 42.059 -0.048 0.000 1.280 17 L HN 0.407 nan 8.230 nan 0.000 0.449 18 K N 2.124 122.527 120.400 0.004 0.000 2.263 18 K HA 0.353 4.673 4.320 0.000 0.000 0.282 18 K C 0.915 177.512 176.600 -0.004 0.000 1.089 18 K CA -0.387 55.897 56.287 -0.004 0.000 0.907 18 K CB 1.567 34.068 32.500 0.001 0.000 1.148 18 K HN 0.604 nan 8.250 nan 0.000 0.470 19 G N 2.422 111.215 108.800 -0.012 0.000 3.748 19 G HA2 0.104 4.064 3.960 0.000 0.000 0.279 19 G HA3 0.104 4.064 3.960 0.000 0.000 0.279 19 G C -0.164 174.730 174.900 -0.010 0.000 1.302 19 G CA 0.109 45.201 45.100 -0.013 0.000 0.919 19 G HN 1.000 nan 8.290 nan 0.000 0.638 20 A N -1.246 121.566 122.820 -0.013 0.000 2.348 20 A HA 0.172 4.492 4.320 0.000 0.000 0.653 20 A C 0.693 178.267 177.584 -0.018 0.000 0.215 20 A CA 0.725 52.753 52.037 -0.015 0.000 0.165 20 A CB -2.015 16.979 19.000 -0.011 0.000 3.786 20 A HN 2.141 nan 8.150 nan 0.000 0.522 21 T N 2.784 117.322 114.554 -0.027 0.000 2.855 21 T HA 0.266 4.616 4.350 0.000 0.000 0.314 21 T C 1.478 176.155 174.700 -0.038 0.000 1.077 21 T CA 0.358 62.438 62.100 -0.034 0.000 1.095 21 T CB 0.900 69.735 68.868 -0.054 0.000 0.987 21 T HN 0.814 nan 8.240 nan 0.000 0.546 22 K N 0.048 120.426 120.400 -0.037 0.000 2.305 22 K HA 0.207 4.527 4.320 0.000 0.000 0.199 22 K C 0.820 177.380 176.600 -0.066 0.000 1.047 22 K CA 0.377 56.643 56.287 -0.036 0.000 0.976 22 K CB -0.010 32.477 32.500 -0.021 0.000 0.765 22 K HN 0.871 nan 8.250 nan 0.000 0.474 23 G N -2.190 106.552 108.800 -0.097 0.000 2.328 23 G HA2 0.363 4.323 3.960 0.000 0.000 0.295 23 G HA3 0.363 4.323 3.960 0.000 0.000 0.295 23 G C -0.270 174.506 174.900 -0.208 0.000 1.413 23 G CA -0.205 44.792 45.100 -0.171 0.000 0.817 23 G HN 0.171 nan 8.290 nan 0.000 0.546 24 G N -0.193 108.392 108.800 -0.358 0.000 2.204 24 G HA2 -0.041 3.919 3.960 0.000 0.000 0.244 24 G HA3 -0.041 3.919 3.960 0.000 0.000 0.244 24 G C 0.550 175.295 174.900 -0.257 0.000 1.062 24 G CA 1.197 46.106 45.100 -0.318 0.000 0.798 24 G HN 1.434 nan 8.290 nan 0.000 0.496 25 D N -0.774 119.424 120.400 -0.336 0.000 2.271 25 D HA 0.100 4.740 4.640 0.000 0.000 0.206 25 D C 1.083 177.350 176.300 -0.056 0.000 0.967 25 D CA 1.172 55.075 54.000 -0.163 0.000 0.867 25 D CB -0.262 40.461 40.800 -0.128 0.000 0.960 25 D HN 0.704 nan 8.370 nan 0.000 0.509 26 Y N 0.236 120.491 120.300 -0.075 0.000 2.376 26 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 26 Y C -0.075 175.802 175.900 -0.038 0.000 1.199 26 Y CA -2.847 55.212 58.100 -0.068 0.000 1.206 26 Y CB 0.711 39.059 38.460 -0.188 0.000 1.229 26 Y HN -0.192 nan 8.280 nan 0.000 0.480 27 V N 2.795 122.876 119.914 0.277 0.000 2.353 27 V HA 0.657 4.777 4.120 0.000 0.000 0.264 27 V C 0.227 176.419 176.094 0.163 0.000 1.049 27 V CA 0.133 62.554 62.300 0.202 0.000 0.896 27 V CB -0.161 31.739 31.823 0.128 0.000 1.025 27 V HN 1.118 nan 8.190 nan 0.000 0.475 28 A N 5.349 128.323 122.820 0.257 0.000 2.630 28 A HA 0.540 4.860 4.320 0.000 0.000 0.290 28 A C 0.385 178.088 177.584 0.198 0.000 1.267 28 A CA -0.072 52.056 52.037 0.151 0.000 0.950 28 A CB -0.115 18.986 19.000 0.168 0.000 1.144 28 A HN 0.794 nan 8.150 nan 0.000 0.527 29 F N -1.317 118.510 119.950 -0.205 0.000 1.965 29 F HA 0.412 4.939 4.527 0.000 0.000 0.237 29 F C 1.650 177.279 175.800 -0.286 0.000 1.132 29 F CA 0.269 57.989 58.000 -0.466 0.000 1.272 29 F CB -0.464 37.922 39.000 -1.025 0.000 1.657 29 F HN 0.199 nan 8.300 nan 0.000 0.525 30 G N -0.327 108.577 108.800 0.173 0.000 2.583 30 G HA2 0.262 4.222 3.960 0.000 0.000 0.280 30 G HA3 0.262 4.222 3.960 0.000 0.000 0.280 30 G C 0.056 175.099 174.900 0.239 0.000 1.376 30 G CA -0.109 45.235 45.100 0.407 0.000 1.043 30 G HN 0.106 nan 8.290 nan 0.000 0.538 31 D N -0.861 119.696 120.400 0.262 0.000 2.087 31 D HA 0.007 4.647 4.640 0.000 0.000 0.201 31 D C 0.005 176.325 176.300 0.033 0.000 0.980 31 D CA 1.385 55.473 54.000 0.148 0.000 0.849 31 D CB -0.133 40.853 40.800 0.310 0.000 1.001 31 D HN 0.257 nan 8.370 nan 0.000 0.452 32 Y N -0.151 120.233 120.300 0.140 0.000 2.457 32 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 32 Y C 1.005 176.998 175.900 0.154 0.000 1.119 32 Y CA -0.700 57.475 58.100 0.126 0.000 1.143 32 Y CB 2.108 40.632 38.460 0.107 0.000 1.230 32 Y HN -0.097 nan 8.280 nan 0.000 0.469 33 G N 0.711 109.673 108.800 0.270 0.000 2.725 33 G HA2 0.594 4.554 3.960 0.000 0.000 0.288 33 G HA3 0.594 4.554 3.960 0.000 0.000 0.288 33 G C -2.459 172.540 174.900 0.166 0.000 1.399 33 G CA -0.823 44.411 45.100 0.223 0.000 0.859 33 G HN 0.442 nan 8.290 nan 0.000 0.479 34 L N 0.632 121.936 121.223 0.135 0.000 2.356 34 L HA 0.785 5.125 4.340 0.000 0.000 0.277 34 L C -0.671 176.182 176.870 -0.028 0.000 0.996 34 L CA -1.014 53.852 54.840 0.045 0.000 0.822 34 L CB 1.654 43.727 42.059 0.023 0.000 1.256 34 L HN 0.482 nan 8.230 nan 0.000 0.413 35 V N 5.134 125.028 119.914 -0.033 0.000 2.555 35 V HA 0.887 5.007 4.120 0.000 0.000 0.302 35 V C -0.008 176.042 176.094 -0.072 0.000 1.038 35 V CA -0.282 61.987 62.300 -0.051 0.000 0.887 35 V CB 1.855 33.667 31.823 -0.018 0.000 0.991 35 V HN 1.030 nan 8.190 nan 0.000 0.434 36 A N 5.840 128.608 122.820 -0.086 0.000 2.401 36 A HA 0.586 4.906 4.320 0.000 0.000 0.259 36 A C 0.515 178.066 177.584 -0.055 0.000 1.103 36 A CA -0.237 51.750 52.037 -0.082 0.000 0.789 36 A CB 0.553 19.500 19.000 -0.088 0.000 1.035 36 A HN 0.983 nan 8.150 nan 0.000 0.491 37 L N 0.985 122.178 121.223 -0.051 0.000 2.316 37 L HA 0.164 4.504 4.340 0.000 0.000 0.207 37 L C 0.825 177.673 176.870 -0.037 0.000 1.070 37 L CA 0.427 55.244 54.840 -0.038 0.000 0.820 37 L CB -0.158 41.881 42.059 -0.034 0.000 0.992 37 L HN 0.858 nan 8.230 nan 0.000 0.466 38 E N 1.091 121.265 120.200 -0.042 0.000 2.212 38 E HA 0.393 4.743 4.350 0.000 0.000 0.268 38 E C -2.620 173.952 176.600 -0.047 0.000 0.902 38 E CA -2.550 53.824 56.400 -0.043 0.000 0.779 38 E CB 1.320 30.993 29.700 -0.044 0.000 1.172 38 E HN -0.161 nan 8.360 nan 0.000 0.409 39 P HA 0.218 nan 4.420 nan 0.000 0.269 39 P C -0.831 176.429 177.300 -0.068 0.000 1.215 39 P CA 0.112 63.183 63.100 -0.048 0.000 0.780 39 P CB 1.031 32.698 31.700 -0.054 0.000 0.898 40 A N 1.770 124.563 122.820 -0.044 0.000 2.517 40 A HA 0.427 4.747 4.320 0.000 0.000 0.296 40 A C -2.001 175.648 177.584 0.109 0.000 0.983 40 A CA -0.803 51.199 52.037 -0.058 0.000 0.634 40 A CB 0.221 19.192 19.000 -0.049 0.000 1.341 40 A HN 0.351 nan 8.150 nan 0.000 0.438 41 W N 1.073 122.333 121.300 -0.065 0.000 2.316 41 W HA 0.610 5.270 4.660 -0.000 0.000 0.308 41 W C -0.596 175.871 176.519 -0.087 0.000 1.106 41 W CA -1.095 56.206 57.345 -0.074 0.000 1.262 41 W CB 0.943 30.345 29.460 -0.095 0.000 1.233 41 W HN 0.436 nan 8.180 nan 0.000 0.447 42 I N 2.950 123.600 120.570 0.133 0.000 2.440 42 I HA 0.179 4.349 4.170 0.000 0.000 0.294 42 I C 1.179 177.314 176.117 0.031 0.000 0.995 42 I CA -0.237 61.097 61.300 0.057 0.000 1.306 42 I CB 1.034 39.053 38.000 0.031 0.000 1.407 42 I HN 0.277 nan 8.210 nan 0.000 0.501 43 T N 2.353 116.916 114.554 0.015 0.000 2.899 43 T HA 0.550 4.900 4.350 0.000 0.000 0.284 43 T C 1.167 175.888 174.700 0.036 0.000 1.004 43 T CA -0.229 61.869 62.100 -0.004 0.000 1.043 43 T CB 1.342 70.196 68.868 -0.024 0.000 1.013 43 T HN 0.610 nan 8.240 nan 0.000 0.518 44 A N 1.650 124.498 122.820 0.047 0.000 1.908 44 A HA -0.147 4.173 4.320 0.000 0.000 0.218 44 A C 2.483 180.110 177.584 0.072 0.000 1.181 44 A CA 1.522 53.602 52.037 0.072 0.000 0.627 44 A CB -0.895 18.162 19.000 0.095 0.000 0.818 44 A HN 0.921 nan 8.150 nan 0.000 0.445 45 Q N -0.028 119.807 119.800 0.059 0.000 2.135 45 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 45 Q C 1.881 177.915 176.000 0.056 0.000 0.981 45 Q CA 1.889 57.724 55.803 0.052 0.000 0.856 45 Q CB -0.646 28.116 28.738 0.041 0.000 0.902 45 Q HN 0.851 nan 8.270 nan 0.000 0.425 46 Q N 0.471 120.306 119.800 0.059 0.000 2.049 46 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 46 Q C 2.418 178.491 176.000 0.122 0.000 0.971 46 Q CA 0.854 56.701 55.803 0.074 0.000 0.833 46 Q CB -0.053 28.719 28.738 0.058 0.000 0.896 46 Q HN 0.330 nan 8.270 nan 0.000 0.434 47 I N 0.908 121.567 120.570 0.148 0.000 2.087 47 I HA -0.352 3.818 4.170 0.000 0.000 0.240 47 I C 2.522 178.727 176.117 0.146 0.000 1.054 47 I CA 1.598 63.043 61.300 0.241 0.000 1.311 47 I CB -0.323 37.811 38.000 0.223 0.000 1.024 47 I HN 0.270 nan 8.210 nan 0.000 0.402 48 E N 1.633 121.884 120.200 0.084 0.000 2.033 48 E HA -0.250 4.100 4.350 0.000 0.000 0.199 48 E C 1.977 178.590 176.600 0.022 0.000 1.011 48 E CA 1.995 58.415 56.400 0.033 0.000 0.815 48 E CB -0.393 29.329 29.700 0.037 0.000 0.755 48 E HN 0.413 nan 8.360 nan 0.000 0.451 49 A N -0.363 122.482 122.820 0.042 0.000 2.285 49 A HA -0.007 4.313 4.320 0.000 0.000 0.214 49 A C 2.022 179.630 177.584 0.041 0.000 1.188 49 A CA 1.927 53.985 52.037 0.036 0.000 0.707 49 A CB -0.716 18.309 19.000 0.043 0.000 0.771 49 A HN 0.411 nan 8.150 nan 0.000 0.488 50 A N -1.427 121.427 122.820 0.056 0.000 2.138 50 A HA 0.251 4.571 4.320 0.000 0.000 0.203 50 A C 1.990 179.541 177.584 -0.055 0.000 1.286 50 A CA 0.630 52.713 52.037 0.076 0.000 0.929 50 A CB -0.155 19.006 19.000 0.268 0.000 0.975 50 A HN 0.412 nan 8.150 nan 0.000 0.480 51 R N 0.332 120.754 120.500 -0.131 0.000 2.075 51 R HA -0.099 4.241 4.340 0.000 0.000 0.232 51 R C 2.083 178.285 176.300 -0.164 0.000 1.126 51 R CA 1.894 57.846 56.100 -0.245 0.000 0.963 51 R CB -0.234 29.936 30.300 -0.217 0.000 0.858 51 R HN 0.449 nan 8.270 nan 0.000 0.435 52 V N -0.289 119.568 119.914 -0.095 0.000 2.323 52 V HA -0.022 4.098 4.120 0.000 0.000 0.244 52 V C 2.194 178.241 176.094 -0.079 0.000 1.041 52 V CA 1.808 64.064 62.300 -0.072 0.000 1.025 52 V CB -0.677 31.125 31.823 -0.036 0.000 0.656 52 V HN 0.351 nan 8.190 nan 0.000 0.451 53 A N 0.068 122.854 122.820 -0.057 0.000 1.971 53 A HA -0.332 3.988 4.320 0.000 0.000 0.222 53 A C 2.265 179.786 177.584 -0.105 0.000 1.182 53 A CA 3.014 55.024 52.037 -0.044 0.000 0.649 53 A CB -0.763 18.231 19.000 -0.010 0.000 0.818 53 A HN 0.707 nan 8.150 nan 0.000 0.458 54 M N -0.475 119.012 119.600 -0.187 0.000 2.091 54 M HA -0.132 4.348 4.480 0.000 0.000 0.259 54 M C 2.248 178.227 176.300 -0.536 0.000 1.076 54 M CA 2.407 57.478 55.300 -0.380 0.000 1.111 54 M CB -0.515 31.867 32.600 -0.364 0.000 1.291 54 M HN 0.531 nan 8.290 nan 0.000 0.417 55 V N -0.508 119.200 119.914 -0.343 0.000 2.214 55 V HA -0.332 3.788 4.120 0.000 0.000 0.247 55 V C 2.244 178.292 176.094 -0.077 0.000 1.051 55 V CA 2.490 64.685 62.300 -0.175 0.000 1.003 55 V CB -1.253 30.553 31.823 -0.029 0.000 0.635 55 V HN 0.639 nan 8.190 nan 0.000 0.447 56 R N 0.271 120.743 120.500 -0.047 0.000 2.196 56 R HA -0.302 4.038 4.340 0.000 0.000 0.259 56 R C 2.478 178.783 176.300 0.008 0.000 1.154 56 R CA 2.661 58.755 56.100 -0.009 0.000 0.976 56 R CB -1.626 28.666 30.300 -0.015 0.000 0.888 56 R HN 0.919 nan 8.270 nan 0.000 0.453 57 H N -0.210 118.781 119.070 -0.132 0.000 2.253 57 H HA -0.169 4.387 4.556 0.000 0.000 0.296 57 H C 0.152 175.490 175.328 0.017 0.000 1.074 57 H CA 1.872 57.861 56.048 -0.098 0.000 1.263 57 H CB -0.404 29.247 29.762 -0.184 0.000 1.363 57 H HN 0.249 nan 8.280 nan 0.000 0.489 58 F N 2.566 122.681 119.950 0.275 0.000 2.441 58 F HA 0.388 4.915 4.527 -0.000 0.000 0.337 58 F C -0.000 175.824 175.800 0.040 0.000 1.182 58 F CA -1.630 56.454 58.000 0.140 0.000 1.279 58 F CB -0.789 38.344 39.000 0.220 0.000 1.614 58 F HN -0.067 nan 8.300 nan 0.000 0.574 59 R N 1.690 122.331 120.500 0.235 0.000 2.537 59 R HA 0.120 4.460 4.340 0.000 0.000 0.281 59 R C 0.173 176.543 176.300 0.116 0.000 0.988 59 R CA -0.276 55.912 56.100 0.146 0.000 1.077 59 R CB -0.100 30.236 30.300 0.060 0.000 0.932 59 R HN 0.707 nan 8.270 nan 0.000 0.409 60 R N 0.375 120.932 120.500 0.094 0.000 3.146 60 R HA -0.204 4.136 4.340 0.000 0.000 0.250 60 R C 0.161 176.459 176.300 -0.002 0.000 0.912 60 R CA 0.576 56.699 56.100 0.039 0.000 0.633 60 R CB -1.840 28.470 30.300 0.017 0.000 1.180 60 R HN 1.021 nan 8.270 nan 0.000 0.464 61 G N -0.417 108.367 108.800 -0.026 0.000 3.214 61 G HA2 0.674 4.634 3.960 0.000 0.000 0.188 61 G HA3 0.674 4.634 3.960 0.000 0.000 0.188 61 G C 0.592 175.335 174.900 -0.261 0.000 1.126 61 G CA -0.185 44.781 45.100 -0.223 0.000 0.796 61 G HN 0.348 nan 8.290 nan 0.000 0.631 62 G N -0.687 107.817 108.800 -0.493 0.000 2.196 62 G HA2 0.318 4.277 3.960 0.000 0.000 0.448 62 G HA3 0.318 4.277 3.960 0.000 0.000 0.448 62 G C 0.017 174.824 174.900 -0.155 0.000 1.369 62 G CA 0.397 45.313 45.100 -0.306 0.000 1.136 62 G HN 0.592 nan 8.290 nan 0.000 0.607 63 K N -0.927 119.377 120.400 -0.160 0.000 2.427 63 K HA 0.535 4.855 4.320 0.000 0.000 0.252 63 K C -1.036 175.317 176.600 -0.411 0.000 0.931 63 K CA -0.644 55.485 56.287 -0.263 0.000 0.793 63 K CB 1.476 33.770 32.500 -0.344 0.000 1.211 63 K HN 0.320 nan 8.250 nan 0.000 0.426 64 I N 4.124 124.471 120.570 -0.372 0.000 2.377 64 I HA 0.331 4.501 4.170 0.000 0.000 0.293 64 I C -0.936 174.913 176.117 -0.445 0.000 0.987 64 I CA -0.855 60.246 61.300 -0.332 0.000 1.185 64 I CB 0.936 38.827 38.000 -0.181 0.000 1.341 64 I HN 0.435 nan 8.210 nan 0.000 0.455 65 F N 6.503 126.456 119.950 0.005 0.000 2.402 65 F HA 0.463 4.990 4.527 0.000 0.000 0.355 65 F C 0.299 176.053 175.800 -0.076 0.000 1.123 65 F CA -0.922 57.058 58.000 -0.033 0.000 1.021 65 F CB 1.032 40.025 39.000 -0.012 0.000 1.160 65 F HN 0.207 nan 8.300 nan 0.000 0.451 66 I N 1.159 121.762 120.570 0.054 0.000 2.297 66 I HA 0.544 4.714 4.170 0.000 0.000 0.291 66 I C 0.293 176.466 176.117 0.094 0.000 1.033 66 I CA -0.575 60.763 61.300 0.063 0.000 1.253 66 I CB 1.271 39.246 38.000 -0.041 0.000 1.396 66 I HN 0.612 nan 8.210 nan 0.000 0.476 67 R N 6.399 126.990 120.500 0.152 0.000 2.552 67 R HA 0.445 4.785 4.340 0.000 0.000 0.314 67 R C -0.248 176.089 176.300 0.063 0.000 1.041 67 R CA -0.122 55.987 56.100 0.016 0.000 1.076 67 R CB 0.116 30.369 30.300 -0.077 0.000 1.290 67 R HN 0.761 nan 8.270 nan 0.000 0.563 68 I N -3.080 117.580 120.570 0.150 0.000 2.647 68 I HA 0.563 4.733 4.170 0.000 0.000 0.295 68 I C -1.215 175.058 176.117 0.260 0.000 1.078 68 I CA -1.249 60.142 61.300 0.150 0.000 1.048 68 I CB 1.950 40.017 38.000 0.111 0.000 1.239 68 I HN -0.258 nan 8.210 nan 0.000 0.421 69 F N 7.330 127.292 119.950 0.021 0.000 2.539 69 F HA 0.607 5.134 4.527 -0.000 0.000 0.328 69 F C -2.555 173.250 175.800 0.008 0.000 1.148 69 F CA -2.906 55.102 58.000 0.014 0.000 0.940 69 F CB 2.237 41.235 39.000 -0.004 0.000 1.194 69 F HN 0.306 nan 8.300 nan 0.000 0.438 70 P HA 0.126 nan 4.420 nan 0.000 0.267 70 P C -0.677 176.216 177.300 -0.679 0.000 1.328 70 P CA 0.228 63.091 63.100 -0.394 0.000 0.990 70 P CB 0.226 31.815 31.700 -0.185 0.000 1.168 71 D N 1.119 121.250 120.400 -0.449 0.000 2.535 71 D HA 0.095 4.735 4.640 0.000 0.000 0.229 71 D C 0.199 176.451 176.300 -0.078 0.000 1.238 71 D CA -0.303 53.495 54.000 -0.338 0.000 0.824 71 D CB 0.279 40.928 40.800 -0.252 0.000 1.045 71 D HN 0.173 nan 8.370 nan 0.000 0.500 72 K N 1.270 121.638 120.400 -0.054 0.000 2.293 72 K HA 0.399 4.719 4.320 0.000 0.000 0.267 72 K C -2.866 173.687 176.600 -0.078 0.000 1.010 72 K CA -2.288 53.940 56.287 -0.099 0.000 0.875 72 K CB 1.522 33.846 32.500 -0.293 0.000 1.106 72 K HN -0.168 nan 8.250 nan 0.000 0.450 73 P HA -0.022 nan 4.420 nan 0.000 0.276 73 P C -1.560 175.557 177.300 -0.304 0.000 1.253 73 P CA -0.076 62.806 63.100 -0.365 0.000 0.766 73 P CB 0.140 31.737 31.700 -0.172 0.000 0.845 74 Y N 4.211 124.220 120.300 -0.486 0.000 2.320 74 Y HA 0.495 5.045 4.550 -0.000 0.000 0.334 74 Y C 0.298 176.059 175.900 -0.231 0.000 1.055 74 Y CA -0.297 57.610 58.100 -0.321 0.000 1.143 74 Y CB 0.880 39.185 38.460 -0.260 0.000 1.193 74 Y HN 0.354 nan 8.280 nan 0.000 0.477 75 T N 3.768 117.849 114.554 -0.787 0.000 2.940 75 T HA 0.677 5.027 4.350 0.000 0.000 0.288 75 T C -1.284 172.989 174.700 -0.712 0.000 1.045 75 T CA -0.928 60.816 62.100 -0.594 0.000 1.018 75 T CB 1.843 70.522 68.868 -0.316 0.000 1.151 75 T HN 0.773 nan 8.240 nan 0.000 0.529 76 K N 0.810 120.981 120.400 -0.381 0.000 2.580 76 K HA 0.316 4.636 4.320 0.000 0.000 0.258 76 K C -1.304 175.216 176.600 -0.133 0.000 0.936 76 K CA -0.669 55.468 56.287 -0.250 0.000 0.852 76 K CB 1.708 34.082 32.500 -0.209 0.000 1.329 76 K HN 0.676 nan 8.250 nan 0.000 0.430 77 K N 3.687 124.033 120.400 -0.089 0.000 2.270 77 K HA 0.242 4.562 4.320 0.000 0.000 0.276 77 K C -2.225 174.351 176.600 -0.040 0.000 1.023 77 K CA -1.624 54.628 56.287 -0.058 0.000 0.955 77 K CB 0.648 33.123 32.500 -0.042 0.000 0.975 77 K HN 0.402 nan 8.250 nan 0.000 0.471 78 P HA -0.124 nan 4.420 nan 0.000 0.271 78 P C -0.470 176.822 177.300 -0.013 0.000 1.228 78 P CA -0.007 63.081 63.100 -0.020 0.000 0.797 78 P CB 0.451 32.140 31.700 -0.017 0.000 0.914 79 L N 1.236 122.455 121.223 -0.007 0.000 2.395 79 L HA 0.092 4.432 4.340 0.000 0.000 0.269 79 L C 1.052 177.920 176.870 -0.003 0.000 1.133 79 L CA 0.059 54.897 54.840 -0.003 0.000 0.812 79 L CB 0.117 42.177 42.059 0.001 0.000 1.125 79 L HN 0.614 nan 8.230 nan 0.000 0.452 80 E N 0.539 120.737 120.200 -0.003 0.000 3.496 80 E HA -0.228 4.122 4.350 0.000 0.000 0.300 80 E C -0.524 176.073 176.600 -0.005 0.000 0.877 80 E CA 0.616 57.015 56.400 -0.003 0.000 1.050 80 E CB -0.630 29.069 29.700 -0.002 0.000 1.532 80 E HN 0.378 nan 8.360 nan 0.000 0.447 81 V N 1.071 120.980 119.914 -0.007 0.000 2.612 81 V HA 0.542 4.662 4.120 0.000 0.000 0.301 81 V C 0.370 176.459 176.094 -0.009 0.000 1.046 81 V CA -0.417 61.878 62.300 -0.009 0.000 0.946 81 V CB 1.435 33.251 31.823 -0.012 0.000 1.003 81 V HN 0.250 nan 8.190 nan 0.000 0.459 82 R N 5.708 126.203 120.500 -0.008 0.000 2.549 82 R HA 0.515 4.855 4.340 0.000 0.000 0.267 82 R C -0.182 176.112 176.300 -0.010 0.000 1.045 82 R CA -0.910 55.185 56.100 -0.008 0.000 1.115 82 R CB 0.562 30.858 30.300 -0.006 0.000 1.121 82 R HN 0.649 nan 8.270 nan 0.000 0.543 83 M N 0.728 120.323 119.600 -0.009 0.000 2.234 83 M HA 0.063 4.543 4.480 0.000 0.000 0.326 83 M C 1.078 177.372 176.300 -0.011 0.000 1.077 83 M CA 1.786 57.080 55.300 -0.010 0.000 1.052 83 M CB -0.884 31.711 32.600 -0.008 0.000 1.607 83 M HN 1.062 nan 8.290 nan 0.000 0.445 84 G N 2.064 110.857 108.800 -0.012 0.000 2.568 84 G HA2 -0.205 3.755 3.960 0.000 0.000 0.222 84 G HA3 -0.205 3.755 3.960 0.000 0.000 0.222 84 G C -0.368 174.523 174.900 -0.014 0.000 1.321 84 G CA -0.253 44.840 45.100 -0.012 0.000 0.893 84 G HN 0.788 nan 8.290 nan 0.000 0.569 85 K N -0.779 119.614 120.400 -0.012 0.000 3.150 85 K HA 0.035 4.355 4.320 0.000 0.000 0.267 85 K C 1.041 177.632 176.600 -0.015 0.000 1.028 85 K CA 2.151 58.431 56.287 -0.012 0.000 0.753 85 K CB -2.082 30.411 32.500 -0.012 0.000 1.288 85 K HN 2.886 nan 8.250 nan 0.000 0.473 86 G N 0.091 108.882 108.800 -0.016 0.000 2.758 86 G HA2 -0.297 3.663 3.960 0.000 0.000 0.686 86 G HA3 -0.297 3.663 3.960 0.000 0.000 0.686 86 G C -0.571 174.314 174.900 -0.025 0.000 1.389 86 G CA -0.052 45.036 45.100 -0.019 0.000 0.845 86 G HN 0.353 nan 8.290 nan 0.000 0.572 87 K N 0.434 120.816 120.400 -0.030 0.000 2.270 87 K HA 0.513 4.833 4.320 0.000 0.000 0.276 87 K C 1.470 178.039 176.600 -0.052 0.000 1.023 87 K CA 0.235 56.497 56.287 -0.041 0.000 0.955 87 K CB 0.246 32.720 32.500 -0.043 0.000 0.975 87 K HN 1.144 nan 8.250 nan 0.000 0.471 88 G N 2.448 111.207 108.800 -0.069 0.000 2.794 88 G HA2 -0.100 3.860 3.960 0.000 0.000 0.249 88 G HA3 -0.100 3.860 3.960 0.000 0.000 0.249 88 G C -0.530 174.314 174.900 -0.094 0.000 1.236 88 G CA -0.527 44.523 45.100 -0.084 0.000 0.880 88 G HN 0.833 nan 8.290 nan 0.000 0.586 89 N N -1.655 116.987 118.700 -0.096 0.000 2.482 89 N HA 0.420 5.160 4.740 0.000 0.000 0.279 89 N C -0.316 175.111 175.510 -0.138 0.000 1.182 89 N CA -0.947 52.047 53.050 -0.093 0.000 0.969 89 N CB 1.267 39.717 38.487 -0.061 0.000 1.201 89 N HN 0.292 nan 8.380 nan 0.000 0.523 90 V N 0.482 120.316 119.914 -0.133 0.000 2.694 90 V HA -0.037 4.083 4.120 0.000 0.000 0.306 90 V C 1.299 177.298 176.094 -0.160 0.000 1.054 90 V CA 0.469 62.655 62.300 -0.189 0.000 1.161 90 V CB 0.547 32.263 31.823 -0.179 0.000 0.916 90 V HN 0.872 nan 8.190 nan 0.000 0.490 91 E N 2.814 122.904 120.200 -0.183 0.000 2.134 91 E HA 0.346 4.696 4.350 0.000 0.000 0.194 91 E C 0.830 177.414 176.600 -0.026 0.000 0.937 91 E CA 1.058 57.423 56.400 -0.059 0.000 0.874 91 E CB 0.628 30.347 29.700 0.030 0.000 0.853 91 E HN 0.849 nan 8.360 nan 0.000 0.471 92 G N -1.944 106.816 108.800 -0.067 0.000 2.827 92 G HA2 0.414 4.374 3.960 0.000 0.000 0.202 92 G HA3 0.414 4.374 3.960 0.000 0.000 0.202 92 G C -1.544 173.096 174.900 -0.434 0.000 1.185 92 G CA -0.561 44.492 45.100 -0.078 0.000 0.920 92 G HN 0.060 nan 8.290 nan 0.000 0.550 93 Y N -0.861 119.439 120.300 -0.000 0.000 2.534 93 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 93 Y C 0.106 175.929 175.900 -0.128 0.000 1.031 93 Y CA -0.763 57.289 58.100 -0.080 0.000 1.022 93 Y CB 2.572 40.951 38.460 -0.136 0.000 1.292 93 Y HN 0.583 nan 8.280 nan 0.000 0.459 94 V N -0.724 119.145 119.914 -0.075 0.000 3.141 94 V HA 1.050 5.170 4.120 0.000 0.000 0.312 94 V C -0.995 174.999 176.094 -0.167 0.000 1.157 94 V CA -1.258 60.955 62.300 -0.145 0.000 1.041 94 V CB 1.707 33.365 31.823 -0.275 0.000 1.071 94 V HN 0.962 nan 8.190 nan 0.000 0.441 95 A N 1.474 124.232 122.820 -0.104 0.000 2.330 95 A HA 0.828 5.148 4.320 0.000 0.000 0.313 95 A C -0.467 177.113 177.584 -0.007 0.000 1.124 95 A CA -0.702 51.293 52.037 -0.070 0.000 0.774 95 A CB 1.433 20.428 19.000 -0.008 0.000 1.198 95 A HN 1.465 nan 8.150 nan 0.000 0.465 96 V N 1.552 121.466 119.914 0.000 0.000 2.715 96 V HA 0.420 4.540 4.120 0.000 0.000 0.299 96 V C 0.094 176.250 176.094 0.103 0.000 1.054 96 V CA -0.211 62.173 62.300 0.139 0.000 1.077 96 V CB 0.995 32.891 31.823 0.123 0.000 0.972 96 V HN 0.612 nan 8.190 nan 0.000 0.484 97 V N 4.754 124.740 119.914 0.121 0.000 2.610 97 V HA 0.393 4.513 4.120 0.000 0.000 0.298 97 V C -0.203 175.906 176.094 0.025 0.000 1.067 97 V CA -0.830 61.496 62.300 0.044 0.000 0.894 97 V CB 1.847 33.679 31.823 0.014 0.000 1.015 97 V HN 0.946 nan 8.190 nan 0.000 0.432 98 K N 4.610 125.013 120.400 0.006 0.000 2.185 98 K HA 0.608 4.928 4.320 0.000 0.000 0.240 98 K C -2.760 173.825 176.600 -0.024 0.000 0.983 98 K CA -2.087 54.196 56.287 -0.007 0.000 0.873 98 K CB 1.712 34.211 32.500 -0.002 0.000 1.118 98 K HN 0.293 nan 8.250 nan 0.000 0.441 99 P HA -0.089 nan 4.420 nan 0.000 0.261 99 P C 0.427 177.709 177.300 -0.030 0.000 1.183 99 P CA 1.235 64.317 63.100 -0.029 0.000 0.761 99 P CB 0.331 32.016 31.700 -0.025 0.000 0.785 100 G N 2.339 111.119 108.800 -0.033 0.000 2.218 100 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 100 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 100 G C 0.355 175.228 174.900 -0.045 0.000 0.994 100 G CA -0.382 44.699 45.100 -0.032 0.000 0.637 100 G HN 0.656 nan 8.290 nan 0.000 0.505 101 R N 1.077 121.545 120.500 -0.052 0.000 2.370 101 R HA 0.490 4.830 4.340 0.000 0.000 0.309 101 R C 0.288 176.549 176.300 -0.064 0.000 1.059 101 R CA -0.025 56.037 56.100 -0.063 0.000 0.981 101 R CB 0.672 30.938 30.300 -0.058 0.000 0.972 101 R HN 0.144 nan 8.270 nan 0.000 0.437 102 V N 8.467 128.349 119.914 -0.053 0.000 2.370 102 V HA 0.011 4.131 4.120 0.000 0.000 0.257 102 V C 1.216 177.291 176.094 -0.032 0.000 1.064 102 V CA 0.182 62.466 62.300 -0.026 0.000 0.975 102 V CB 0.396 32.228 31.823 0.014 0.000 1.067 102 V HN 0.935 nan 8.190 nan 0.000 0.485 103 M N 4.475 124.019 119.600 -0.094 0.000 2.073 103 M HA 0.146 4.626 4.480 0.000 0.000 0.259 103 M C 0.443 176.831 176.300 0.147 0.000 1.079 103 M CA 1.959 57.173 55.300 -0.143 0.000 1.131 103 M CB 0.030 32.311 32.600 -0.532 0.000 1.316 103 M HN 0.379 nan 8.290 nan 0.000 0.415 104 F N 0.394 120.361 119.950 0.028 0.000 2.572 104 F HA 0.474 5.001 4.527 0.000 0.000 0.342 104 F C -0.178 175.683 175.800 0.102 0.000 1.064 104 F CA -1.227 56.807 58.000 0.057 0.000 1.008 104 F CB 1.606 40.632 39.000 0.043 0.000 1.303 104 F HN 0.104 nan 8.300 nan 0.000 0.492 105 E N -0.504 119.933 120.200 0.394 0.000 2.537 105 E HA 0.425 4.775 4.350 0.000 0.000 0.301 105 E C -2.056 174.787 176.600 0.406 0.000 0.990 105 E CA -0.905 55.719 56.400 0.373 0.000 0.828 105 E CB 1.403 31.311 29.700 0.348 0.000 1.243 105 E HN 0.412 nan 8.360 nan 0.000 0.414 106 V N -0.034 120.082 119.914 0.336 0.000 2.837 106 V HA 0.994 5.114 4.120 0.000 0.000 0.310 106 V C 0.085 176.364 176.094 0.308 0.000 1.059 106 V CA -0.122 62.336 62.300 0.263 0.000 1.004 106 V CB 1.165 33.162 31.823 0.291 0.000 1.045 106 V HN 0.973 nan 8.190 nan 0.000 0.465 107 A N 1.279 124.202 122.820 0.172 0.000 2.539 107 A HA 0.841 5.161 4.320 0.000 0.000 0.296 107 A C 0.530 178.146 177.584 0.053 0.000 1.073 107 A CA -0.303 51.857 52.037 0.204 0.000 0.700 107 A CB 1.238 20.460 19.000 0.370 0.000 1.296 107 A HN 2.678 nan 8.150 nan 0.000 0.405 108 G N -0.426 108.413 108.800 0.066 0.000 2.333 108 G HA2 0.179 4.139 3.960 0.000 0.000 0.296 108 G HA3 0.179 4.139 3.960 0.000 0.000 0.296 108 G C -0.190 174.648 174.900 -0.103 0.000 1.059 108 G CA 0.472 45.565 45.100 -0.012 0.000 1.050 108 G HN 1.755 nan 8.290 nan 0.000 0.508 109 V N -0.855 119.015 119.914 -0.073 0.000 3.204 109 V HA 0.671 4.791 4.120 0.000 0.000 0.298 109 V C 0.624 176.677 176.094 -0.068 0.000 1.328 109 V CA -0.440 61.767 62.300 -0.154 0.000 1.035 109 V CB 2.047 33.680 31.823 -0.317 0.000 1.095 109 V HN 0.766 nan 8.190 nan 0.000 0.442 110 T N -0.650 113.858 114.554 -0.076 0.000 2.898 110 T HA 0.202 4.552 4.350 0.000 0.000 0.301 110 T C 1.141 175.744 174.700 -0.162 0.000 1.049 110 T CA 0.250 62.316 62.100 -0.056 0.000 1.095 110 T CB 0.786 69.636 68.868 -0.031 0.000 0.976 110 T HN 1.009 nan 8.240 nan 0.000 0.539 111 E N 1.235 121.320 120.200 -0.192 0.000 2.267 111 E HA -0.284 4.066 4.350 0.000 0.000 0.197 111 E C 1.775 178.221 176.600 -0.258 0.000 0.998 111 E CA 1.466 57.586 56.400 -0.467 0.000 0.830 111 E CB -0.311 29.317 29.700 -0.121 0.000 0.751 111 E HN 0.920 nan 8.360 nan 0.000 0.491 112 E N 1.257 121.395 120.200 -0.104 0.000 2.051 112 E HA -0.289 4.061 4.350 0.000 0.000 0.192 112 E C 2.054 178.649 176.600 -0.009 0.000 0.991 112 E CA 1.312 57.692 56.400 -0.033 0.000 0.799 112 E CB -0.363 29.340 29.700 0.006 0.000 0.748 112 E HN 0.422 nan 8.360 nan 0.000 0.449 113 Q N 0.174 119.981 119.800 0.013 0.000 2.432 113 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 113 Q C 1.909 177.944 176.000 0.058 0.000 0.945 113 Q CA 0.599 56.485 55.803 0.138 0.000 0.924 113 Q CB 0.346 29.221 28.738 0.229 0.000 1.016 113 Q HN 0.428 nan 8.270 nan 0.000 0.503 114 A N 1.144 123.887 122.820 -0.128 0.000 1.843 114 A HA -0.028 4.292 4.320 0.000 0.000 0.213 114 A C 1.690 179.179 177.584 -0.158 0.000 1.239 114 A CA 0.558 52.483 52.037 -0.187 0.000 0.606 114 A CB -0.331 18.274 19.000 -0.659 0.000 0.903 114 A HN 0.252 nan 8.150 nan 0.000 0.455 115 M N -0.179 119.301 119.600 -0.201 0.000 2.834 115 M HA -0.014 4.466 4.480 0.000 0.000 0.208 115 M C 1.090 177.351 176.300 -0.066 0.000 1.062 115 M CA 0.832 56.084 55.300 -0.081 0.000 1.049 115 M CB -0.155 32.421 32.600 -0.041 0.000 1.768 115 M HN 0.593 nan 8.290 nan 0.000 0.506 116 E N -0.071 120.058 120.200 -0.118 0.000 2.879 116 E HA 0.221 4.571 4.350 0.000 0.000 0.206 116 E C 1.586 177.982 176.600 -0.340 0.000 0.969 116 E CA 0.840 57.151 56.400 -0.147 0.000 1.496 116 E CB -0.224 29.435 29.700 -0.068 0.000 1.454 116 E HN 0.230 nan 8.360 nan 0.000 0.750 117 A N 1.173 123.667 122.820 -0.543 0.000 2.172 117 A HA 0.040 4.360 4.320 0.000 0.000 0.216 117 A C 1.834 179.246 177.584 -0.286 0.000 1.154 117 A CA 0.929 52.575 52.037 -0.651 0.000 0.701 117 A CB -0.430 18.146 19.000 -0.706 0.000 0.789 117 A HN 0.301 nan 8.150 nan 0.000 0.465 118 L N -2.013 119.117 121.223 -0.154 0.000 2.269 118 L HA 0.071 4.411 4.340 0.000 0.000 0.200 118 L C 2.586 179.423 176.870 -0.055 0.000 1.069 118 L CA 0.694 55.509 54.840 -0.042 0.000 0.804 118 L CB -0.485 41.582 42.059 0.014 0.000 0.987 118 L HN 0.388 nan 8.230 nan 0.000 0.468 119 R N 0.821 121.279 120.500 -0.071 0.000 2.139 119 R HA -0.200 4.140 4.340 0.000 0.000 0.243 119 R C 2.080 178.347 176.300 -0.054 0.000 1.145 119 R CA 1.458 57.513 56.100 -0.077 0.000 0.976 119 R CB 0.008 30.292 30.300 -0.027 0.000 0.866 119 R HN 0.262 nan 8.270 nan 0.000 0.449 120 I N 0.426 120.990 120.570 -0.011 0.000 2.277 120 I HA -0.105 4.065 4.170 0.000 0.000 0.243 120 I C 2.580 178.732 176.117 0.057 0.000 1.094 120 I CA 1.237 62.581 61.300 0.073 0.000 1.393 120 I CB -1.639 36.380 38.000 0.032 0.000 1.078 120 I HN 0.192 nan 8.210 nan 0.000 0.417 121 A N 1.386 124.216 122.820 0.017 0.000 1.908 121 A HA -0.150 4.170 4.320 0.000 0.000 0.218 121 A C 2.501 180.114 177.584 0.047 0.000 1.181 121 A CA 2.012 54.093 52.037 0.073 0.000 0.627 121 A CB -1.445 17.650 19.000 0.158 0.000 0.818 121 A HN 0.440 nan 8.150 nan 0.000 0.445 122 G N -1.341 107.435 108.800 -0.039 0.000 2.469 122 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 122 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 122 G C 1.407 176.234 174.900 -0.121 0.000 1.136 122 G CA 1.182 46.208 45.100 -0.123 0.000 0.759 122 G HN 0.698 nan 8.290 nan 0.000 0.562 123 H N 0.324 119.398 119.070 0.006 0.000 2.546 123 H HA 0.077 4.633 4.556 0.000 0.000 0.277 123 H C 1.719 177.052 175.328 0.009 0.000 1.004 123 H CA 0.901 56.952 56.048 0.005 0.000 1.231 123 H CB 0.382 30.147 29.762 0.006 0.000 1.382 123 H HN 0.271 nan 8.280 nan 0.000 0.580 124 K N 0.462 120.930 120.400 0.113 0.000 2.374 124 K HA 0.209 4.529 4.320 0.000 0.000 0.196 124 K C 0.547 177.180 176.600 0.056 0.000 1.023 124 K CA 0.052 56.389 56.287 0.084 0.000 1.103 124 K CB 0.970 33.522 32.500 0.087 0.000 0.848 124 K HN 0.199 nan 8.250 nan 0.000 0.528 125 L N 2.732 123.972 121.223 0.029 0.000 2.325 125 L HA 0.256 4.596 4.340 0.000 0.000 0.278 125 L C -1.263 175.604 176.870 -0.005 0.000 1.023 125 L CA -1.765 53.074 54.840 -0.002 0.000 0.811 125 L CB 1.572 43.600 42.059 -0.053 0.000 1.249 125 L HN -0.192 nan 8.230 nan 0.000 0.431 126 P HA -0.034 nan 4.420 nan 0.000 0.239 126 P C -0.041 177.244 177.300 -0.025 0.000 1.184 126 P CA 0.950 64.042 63.100 -0.013 0.000 0.760 126 P CB 0.127 31.818 31.700 -0.016 0.000 0.884 127 I N -4.579 115.969 120.570 -0.036 0.000 3.322 127 I HA 0.542 4.712 4.170 0.000 0.000 0.313 127 I C -0.713 175.374 176.117 -0.051 0.000 1.129 127 I CA -1.886 59.387 61.300 -0.044 0.000 0.963 127 I CB 2.047 40.015 38.000 -0.054 0.000 1.273 127 I HN -0.449 nan 8.210 nan 0.000 0.473 128 K N 1.495 121.865 120.400 -0.050 0.000 2.205 128 K HA 0.508 4.828 4.320 0.000 0.000 0.279 128 K C -0.609 175.952 176.600 -0.065 0.000 1.027 128 K CA -0.420 55.835 56.287 -0.053 0.000 0.932 128 K CB 1.589 34.065 32.500 -0.039 0.000 1.032 128 K HN 0.830 nan 8.250 nan 0.000 0.466 129 T N -0.434 114.074 114.554 -0.076 0.000 2.916 129 T HA 0.588 4.938 4.350 0.000 0.000 0.292 129 T C -0.969 173.697 174.700 -0.057 0.000 1.064 129 T CA -1.046 61.007 62.100 -0.078 0.000 1.011 129 T CB 2.022 70.828 68.868 -0.104 0.000 1.152 129 T HN 0.271 nan 8.240 nan 0.000 0.510 130 K N 0.471 120.848 120.400 -0.040 0.000 2.502 130 K HA 0.665 4.985 4.320 0.000 0.000 0.257 130 K C -1.464 175.141 176.600 0.007 0.000 0.938 130 K CA -1.160 55.117 56.287 -0.015 0.000 0.819 130 K CB 1.467 33.963 32.500 -0.007 0.000 1.333 130 K HN 0.773 nan 8.250 nan 0.000 0.434 131 I N 3.612 124.200 120.570 0.030 0.000 2.440 131 I HA 0.494 4.664 4.170 0.000 0.000 0.294 131 I C -0.274 175.895 176.117 0.087 0.000 0.995 131 I CA -1.079 60.264 61.300 0.072 0.000 1.306 131 I CB 1.410 39.465 38.000 0.091 0.000 1.407 131 I HN 0.292 nan 8.210 nan 0.000 0.501 132 V N 3.532 123.512 119.914 0.110 0.000 3.159 132 V HA 0.639 4.759 4.120 0.000 0.000 0.308 132 V C -0.633 175.486 176.094 0.042 0.000 1.190 132 V CA -1.040 61.305 62.300 0.075 0.000 1.037 132 V CB 2.084 33.939 31.823 0.053 0.000 1.060 132 V HN 0.829 nan 8.190 nan 0.000 0.437 133 R N 0.782 121.241 120.500 -0.069 0.000 2.686 133 R HA 0.604 4.944 4.340 0.000 0.000 0.283 133 R C -0.308 175.897 176.300 -0.159 0.000 0.978 133 R CA -0.903 55.023 56.100 -0.289 0.000 0.897 133 R CB 1.956 31.949 30.300 -0.512 0.000 1.192 133 R HN 0.830 nan 8.270 nan 0.000 0.457 134 R N 2.269 122.677 120.500 -0.153 0.000 2.478 134 R HA -0.117 4.223 4.340 0.000 0.000 0.281 134 R C -0.476 175.793 176.300 -0.052 0.000 0.939 134 R CA 1.305 57.365 56.100 -0.068 0.000 1.120 134 R CB 0.229 30.489 30.300 -0.065 0.000 0.885 134 R HN 0.664 nan 8.270 nan 0.000 0.415 135 D N 0.777 121.172 120.400 -0.009 0.000 3.171 135 D HA 0.101 4.741 4.640 0.000 0.000 0.125 135 D C 0.995 177.303 176.300 0.012 0.000 1.374 135 D CA 0.153 54.152 54.000 -0.002 0.000 1.496 135 D CB -0.815 39.989 40.800 0.006 0.000 1.853 135 D HN 0.404 nan 8.370 nan 0.000 0.273 136 A N 0.521 123.359 122.820 0.029 0.000 1.837 136 A HA -0.184 4.136 4.320 0.000 0.000 0.216 136 A C 0.747 178.346 177.584 0.025 0.000 1.210 136 A CA 1.472 53.521 52.037 0.021 0.000 0.632 136 A CB -1.146 17.878 19.000 0.040 0.000 0.843 136 A HN 0.442 nan 8.150 nan 0.000 0.448 137 Y N 2.279 122.575 120.300 -0.008 0.000 2.436 137 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 137 Y C -0.662 175.165 175.900 -0.123 0.000 1.049 137 Y CA -1.189 56.887 58.100 -0.040 0.000 1.294 137 Y CB 0.195 38.672 38.460 0.028 0.000 1.179 137 Y HN 0.399 nan 8.280 nan 0.000 0.520 138 D N 4.190 124.727 120.400 0.228 0.000 2.596 138 D HA 0.133 4.773 4.640 0.000 0.000 0.234 138 D C -0.962 175.406 176.300 0.113 0.000 1.181 138 D CA -0.688 53.365 54.000 0.088 0.000 0.856 138 D CB 1.595 42.386 40.800 -0.014 0.000 1.498 138 D HN 0.393 nan 8.370 nan 0.000 0.446 139 E N 0.471 120.692 120.200 0.034 0.000 1.964 139 E HA 0.535 4.885 4.350 0.000 0.000 0.264 139 E C -0.530 176.064 176.600 -0.009 0.000 1.120 139 E CA -0.210 56.215 56.400 0.041 0.000 1.061 139 E CB 0.756 30.438 29.700 -0.031 0.000 1.190 139 E HN 0.509 nan 8.360 nan 0.000 0.459 140 A N 1.595 124.398 122.820 -0.028 0.000 2.506 140 A HA 0.697 5.017 4.320 0.000 0.000 0.305 140 A C -1.052 176.502 177.584 -0.051 0.000 1.166 140 A CA -0.619 51.395 52.037 -0.038 0.000 0.638 140 A CB 1.697 20.672 19.000 -0.041 0.000 1.336 140 A HN 0.206 nan 8.150 nan 0.000 0.493 141 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 141 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481