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 1gu9_1_C DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIXGXNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALAT 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.154 176.117 0.062 0.000 1.063 3 I CA 0.000 61.374 61.300 0.124 0.000 1.566 3 I CB 0.000 38.113 38.000 0.189 0.000 1.214 4 E N 0.651 120.884 120.200 0.055 0.000 4.340 4 E HA -0.341 4.009 4.350 0.000 0.000 0.194 4 E C 1.449 178.061 176.600 0.019 0.000 1.304 4 E CA 2.789 59.208 56.400 0.031 0.000 2.260 4 E CB -1.104 28.609 29.700 0.022 0.000 1.882 4 E HN 0.581 nan 8.360 nan 0.000 0.326 5 K N -0.009 120.401 120.400 0.017 0.000 2.097 5 K HA -0.033 4.287 4.320 0.000 0.000 0.205 5 K C 2.159 178.766 176.600 0.011 0.000 1.050 5 K CA 1.440 57.732 56.287 0.009 0.000 0.938 5 K CB -0.211 32.293 32.500 0.006 0.000 0.718 5 K HN 0.163 nan 8.250 nan 0.000 0.442 6 L N 1.645 122.882 121.223 0.023 0.000 2.005 6 L HA -0.133 4.207 4.340 0.000 0.000 0.207 6 L C 1.891 178.768 176.870 0.012 0.000 1.072 6 L CA 1.830 56.683 54.840 0.023 0.000 0.744 6 L CB -0.419 41.666 42.059 0.044 0.000 0.895 6 L HN 0.050 nan 8.230 nan 0.000 0.433 7 K N -0.646 119.766 120.400 0.020 0.000 2.074 7 K HA -0.184 4.136 4.320 0.000 0.000 0.209 7 K C 1.956 178.551 176.600 -0.007 0.000 1.048 7 K CA 1.501 57.793 56.287 0.008 0.000 0.926 7 K CB -0.370 32.141 32.500 0.017 0.000 0.713 7 K HN 0.503 nan 8.250 nan 0.000 0.444 8 A N 0.994 123.811 122.820 -0.005 0.000 2.015 8 A HA -0.037 4.283 4.320 0.000 0.000 0.219 8 A C 2.213 179.782 177.584 -0.024 0.000 1.163 8 A CA 1.565 53.594 52.037 -0.014 0.000 0.646 8 A CB -0.354 18.641 19.000 -0.008 0.000 0.806 8 A HN 0.343 nan 8.150 nan 0.000 0.448 9 A N -0.408 122.399 122.820 -0.021 0.000 2.066 9 A HA 0.256 4.576 4.320 0.000 0.000 0.218 9 A C 1.012 178.566 177.584 -0.050 0.000 1.157 9 A CA 0.045 52.065 52.037 -0.028 0.000 0.670 9 A CB -0.505 18.485 19.000 -0.016 0.000 0.804 9 A HN 0.451 nan 8.150 nan 0.000 0.453 10 L N 2.027 123.217 121.223 -0.056 0.000 2.540 10 L HA 0.100 4.440 4.340 0.000 0.000 0.276 10 L C -1.655 175.123 176.870 -0.153 0.000 1.212 10 L CA -1.271 53.515 54.840 -0.089 0.000 0.893 10 L CB 0.096 42.112 42.059 -0.071 0.000 1.138 10 L HN 0.252 nan 8.230 nan 0.000 0.491 11 P HA 0.024 nan 4.420 nan 0.000 0.274 11 P C 0.095 177.129 177.300 -0.443 0.000 1.246 11 P CA -0.388 62.444 63.100 -0.447 0.000 0.795 11 P CB 1.051 32.237 31.700 -0.857 0.000 1.006 12 E N 1.225 121.203 120.200 -0.371 0.000 2.106 12 E HA -0.202 4.148 4.350 0.000 0.000 0.192 12 E C 1.454 177.958 176.600 -0.160 0.000 0.984 12 E CA 1.426 57.706 56.400 -0.199 0.000 0.806 12 E CB -1.071 28.574 29.700 -0.092 0.000 0.750 12 E HN 0.577 nan 8.360 nan 0.000 0.458 13 Y N -2.074 118.225 120.300 -0.001 0.000 2.584 13 Y HA 0.444 4.994 4.550 -0.000 0.000 0.317 13 Y C 0.881 176.780 175.900 -0.002 0.000 1.208 13 Y CA 0.239 58.339 58.100 -0.001 0.000 1.299 13 Y CB -0.760 37.699 38.460 -0.001 0.000 1.047 13 Y HN 0.045 nan 8.280 nan 0.000 0.506 14 A N -0.023 122.743 122.820 -0.089 0.000 2.606 14 A HA 0.241 4.561 4.320 0.000 0.000 0.290 14 A C 1.804 179.370 177.584 -0.031 0.000 1.174 14 A CA -0.412 51.620 52.037 -0.009 0.000 0.958 14 A CB -0.240 18.717 19.000 -0.071 0.000 1.194 14 A HN 0.332 nan 8.150 nan 0.000 0.526 15 K N 0.745 121.128 120.400 -0.027 0.000 2.089 15 K HA -0.238 4.082 4.320 0.000 0.000 0.210 15 K C 1.100 177.695 176.600 -0.009 0.000 1.048 15 K CA 2.170 58.444 56.287 -0.022 0.000 0.926 15 K CB -0.105 32.390 32.500 -0.008 0.000 0.714 15 K HN 0.558 nan 8.250 nan 0.000 0.448 16 D N 0.403 120.806 120.400 0.005 0.000 2.123 16 D HA -0.181 4.459 4.640 0.000 0.000 0.196 16 D C 1.972 178.270 176.300 -0.004 0.000 0.992 16 D CA 1.382 55.385 54.000 0.004 0.000 0.833 16 D CB -0.117 40.690 40.800 0.012 0.000 0.954 16 D HN 0.343 nan 8.370 nan 0.000 0.455 17 I N 0.927 121.494 120.570 -0.004 0.000 2.394 17 I HA -0.229 3.941 4.170 0.000 0.000 0.251 17 I C 2.554 178.659 176.117 -0.020 0.000 1.136 17 I CA 0.840 62.133 61.300 -0.012 0.000 1.425 17 I CB -0.138 37.858 38.000 -0.007 0.000 1.079 17 I HN -0.067 nan 8.210 nan 0.000 0.425 18 K N 0.948 121.334 120.400 -0.022 0.000 2.002 18 K HA -0.189 4.131 4.320 0.000 0.000 0.209 18 K C 2.157 178.747 176.600 -0.016 0.000 1.048 18 K CA 1.320 57.593 56.287 -0.022 0.000 0.930 18 K CB 0.062 32.545 32.500 -0.028 0.000 0.714 18 K HN 0.099 nan 8.250 nan 0.000 0.438 19 L N 1.576 122.791 121.223 -0.013 0.000 2.042 19 L HA -0.189 4.151 4.340 0.000 0.000 0.210 19 L C 1.782 178.644 176.870 -0.013 0.000 1.076 19 L CA 1.830 56.664 54.840 -0.009 0.000 0.749 19 L CB -1.564 40.492 42.059 -0.005 0.000 0.893 19 L HN 0.338 nan 8.230 nan 0.000 0.432 20 N N -0.592 118.097 118.700 -0.018 0.000 2.166 20 N HA -0.210 4.530 4.740 0.000 0.000 0.186 20 N C 1.753 177.239 175.510 -0.040 0.000 1.019 20 N CA 0.697 53.731 53.050 -0.028 0.000 0.856 20 N CB -0.046 38.422 38.487 -0.031 0.000 0.993 20 N HN 0.137 nan 8.380 nan 0.000 0.426 21 L N 0.481 121.682 121.223 -0.037 0.000 2.044 21 L HA -0.014 4.326 4.340 0.000 0.000 0.205 21 L C 2.268 179.118 176.870 -0.034 0.000 1.075 21 L CA 1.537 56.350 54.840 -0.046 0.000 0.747 21 L CB -1.049 40.991 42.059 -0.031 0.000 0.903 21 L HN -0.005 nan 8.230 nan 0.000 0.435 22 S N -0.864 114.827 115.700 -0.014 0.000 2.374 22 S HA -0.220 4.250 4.470 0.000 0.000 0.227 22 S C 2.155 176.752 174.600 -0.005 0.000 1.037 22 S CA 1.966 60.166 58.200 0.000 0.000 1.024 22 S CB -0.517 62.685 63.200 0.004 0.000 0.861 22 S HN 0.816 nan 8.310 nan 0.000 0.456 23 S N 0.579 116.269 115.700 -0.016 0.000 2.377 23 S HA 0.026 4.496 4.470 0.000 0.000 0.223 23 S C 1.812 176.390 174.600 -0.036 0.000 1.030 23 S CA 0.866 59.056 58.200 -0.017 0.000 0.970 23 S CB -0.680 62.513 63.200 -0.012 0.000 0.830 23 S HN 0.478 nan 8.310 nan 0.000 0.473 24 I N 2.309 122.842 120.570 -0.062 0.000 2.493 24 I HA -0.091 4.079 4.170 0.000 0.000 0.254 24 I C 2.520 178.551 176.117 -0.142 0.000 1.160 24 I CA 1.512 62.753 61.300 -0.100 0.000 1.445 24 I CB -0.451 37.473 38.000 -0.126 0.000 1.086 24 I HN 0.440 nan 8.210 nan 0.000 0.433 25 T N -0.765 113.713 114.554 -0.127 0.000 3.043 25 T HA -0.023 4.327 4.350 0.000 0.000 0.263 25 T C 1.863 176.554 174.700 -0.014 0.000 1.094 25 T CA 0.712 62.731 62.100 -0.135 0.000 1.127 25 T CB -0.170 68.678 68.868 -0.034 0.000 0.905 25 T HN 0.171 nan 8.240 nan 0.000 0.490 26 R N 1.351 121.850 120.500 -0.002 0.000 2.280 26 R HA 0.331 4.671 4.340 0.000 0.000 0.195 26 R C 1.276 177.583 176.300 0.011 0.000 0.935 26 R CA -0.029 56.086 56.100 0.025 0.000 1.033 26 R CB -0.852 29.463 30.300 0.025 0.000 0.964 26 R HN 0.309 nan 8.270 nan 0.000 0.489 27 S N 0.160 115.851 115.700 -0.015 0.000 2.573 27 S HA 0.076 4.546 4.470 0.000 0.000 0.277 27 S C 0.958 175.555 174.600 -0.004 0.000 1.346 27 S CA -0.054 58.139 58.200 -0.012 0.000 1.034 27 S CB 0.738 63.922 63.200 -0.027 0.000 0.879 27 S HN 0.198 nan 8.310 nan 0.000 0.528 28 S N 2.521 118.225 115.700 0.008 0.000 2.512 28 S HA 0.046 4.516 4.470 0.000 0.000 0.216 28 S C 1.894 176.503 174.600 0.014 0.000 1.006 28 S CA 0.020 58.230 58.200 0.016 0.000 0.915 28 S CB 0.044 63.257 63.200 0.021 0.000 0.824 28 S HN 0.582 nan 8.310 nan 0.000 0.497 29 V N 2.206 122.127 119.914 0.012 0.000 2.311 29 V HA -0.200 3.920 4.120 0.000 0.000 0.256 29 V C 0.958 177.060 176.094 0.013 0.000 1.077 29 V CA 1.587 63.897 62.300 0.016 0.000 1.067 29 V CB -0.600 31.238 31.823 0.025 0.000 0.659 29 V HN 0.423 nan 8.190 nan 0.000 0.451 30 L N 0.519 121.747 121.223 0.008 0.000 2.331 30 L HA 0.418 4.758 4.340 0.000 0.000 0.275 30 L C -0.099 176.789 176.870 0.030 0.000 1.022 30 L CA -0.967 53.882 54.840 0.015 0.000 0.812 30 L CB 1.493 43.556 42.059 0.007 0.000 1.257 30 L HN 0.291 nan 8.230 nan 0.000 0.435 31 D N 0.495 120.925 120.400 0.050 0.000 2.377 31 D HA -0.007 4.633 4.640 0.000 0.000 0.245 31 D C 0.601 176.966 176.300 0.109 0.000 1.196 31 D CA -0.431 53.612 54.000 0.072 0.000 0.962 31 D CB 0.694 41.538 40.800 0.073 0.000 1.127 31 D HN 0.339 nan 8.370 nan 0.000 0.471 32 Q N -0.490 119.395 119.800 0.142 0.000 2.152 32 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 32 Q C 1.791 177.971 176.000 0.301 0.000 0.985 32 Q CA 2.036 57.971 55.803 0.220 0.000 0.863 32 Q CB -0.219 28.652 28.738 0.222 0.000 0.904 32 Q HN 0.769 nan 8.270 nan 0.000 0.422 33 E N -0.780 119.580 120.200 0.267 0.000 2.046 33 E HA -0.194 4.156 4.350 0.000 0.000 0.190 33 E C 1.888 178.746 176.600 0.429 0.000 0.982 33 E CA 0.740 57.345 56.400 0.342 0.000 0.800 33 E CB 0.029 29.910 29.700 0.301 0.000 0.756 33 E HN 0.436 nan 8.360 nan 0.000 0.449 34 Q N 0.609 120.600 119.800 0.318 0.000 2.030 34 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 34 Q C 2.434 178.622 176.000 0.313 0.000 0.986 34 Q CA 1.514 57.521 55.803 0.341 0.000 0.843 34 Q CB -0.165 28.655 28.738 0.135 0.000 0.904 34 Q HN 0.378 nan 8.270 nan 0.000 0.420 35 L N -0.737 120.554 121.223 0.113 0.000 1.970 35 L HA -0.219 4.121 4.340 0.000 0.000 0.212 35 L C 1.927 178.622 176.870 -0.292 0.000 1.071 35 L CA 1.724 56.492 54.840 -0.120 0.000 0.751 35 L CB -0.290 41.627 42.059 -0.237 0.000 0.889 35 L HN 0.436 nan 8.230 nan 0.000 0.432 36 W N -0.601 120.679 121.300 -0.032 0.000 2.467 36 W HA -0.016 4.644 4.660 0.000 0.000 0.275 36 W C 2.374 178.779 176.519 -0.190 0.000 1.239 36 W CA 0.843 58.135 57.345 -0.088 0.000 1.266 36 W CB -0.574 28.853 29.460 -0.055 0.000 1.112 36 W HN 0.202 nan 8.180 nan 0.000 0.576 37 G N -0.802 107.940 108.800 -0.096 0.000 2.421 37 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 37 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 37 G C 1.431 175.673 174.900 -1.096 0.000 1.143 37 G CA 1.511 46.065 45.100 -0.911 0.000 0.784 37 G HN 0.148 nan 8.290 nan 0.000 0.541 38 T N 1.306 115.619 114.554 -0.402 0.000 2.857 38 T HA 0.043 4.393 4.350 0.000 0.000 0.266 38 T C 2.405 176.981 174.700 -0.207 0.000 1.048 38 T CA 0.513 62.523 62.100 -0.150 0.000 1.139 38 T CB -0.126 68.806 68.868 0.106 0.000 0.874 38 T HN 0.128 nan 8.240 nan 0.000 0.455 39 L N 0.399 121.468 121.223 -0.255 0.000 2.093 39 L HA -0.024 4.316 4.340 0.000 0.000 0.208 39 L C 2.377 179.152 176.870 -0.158 0.000 1.085 39 L CA 0.641 55.335 54.840 -0.244 0.000 0.755 39 L CB -0.452 41.349 42.059 -0.430 0.000 0.904 39 L HN 0.223 nan 8.230 nan 0.000 0.435 40 L N 0.126 121.248 121.223 -0.169 0.000 2.027 40 L HA -0.078 4.262 4.340 0.000 0.000 0.206 40 L C 2.652 179.422 176.870 -0.166 0.000 1.074 40 L CA 1.994 56.752 54.840 -0.136 0.000 0.745 40 L CB -0.787 41.172 42.059 -0.167 0.000 0.898 40 L HN 0.120 nan 8.230 nan 0.000 0.433 41 A N -1.401 121.263 122.820 -0.260 0.000 1.908 41 A HA -0.207 4.113 4.320 0.000 0.000 0.218 41 A C 2.401 179.920 177.584 -0.108 0.000 1.181 41 A CA 2.142 54.067 52.037 -0.186 0.000 0.627 41 A CB -1.012 17.866 19.000 -0.204 0.000 0.818 41 A HN 0.529 nan 8.150 nan 0.000 0.445 42 S N -0.298 115.337 115.700 -0.108 0.000 2.356 42 S HA -0.027 4.443 4.470 0.000 0.000 0.223 42 S C 2.367 176.929 174.600 -0.063 0.000 1.032 42 S CA 1.188 59.342 58.200 -0.078 0.000 1.005 42 S CB -0.555 62.595 63.200 -0.084 0.000 0.867 42 S HN 0.823 nan 8.310 nan 0.000 0.449 43 A N 1.734 124.515 122.820 -0.065 0.000 1.917 43 A HA -0.065 4.255 4.320 0.000 0.000 0.219 43 A C 2.356 179.921 177.584 -0.032 0.000 1.182 43 A CA 2.002 54.014 52.037 -0.041 0.000 0.633 43 A CB -1.208 17.776 19.000 -0.028 0.000 0.819 43 A HN 0.537 nan 8.150 nan 0.000 0.448 44 A N -0.268 122.530 122.820 -0.038 0.000 1.877 44 A HA 0.138 4.458 4.320 0.000 0.000 0.216 44 A C 2.508 180.081 177.584 -0.019 0.000 1.186 44 A CA 2.225 54.247 52.037 -0.024 0.000 0.620 44 A CB -1.086 17.898 19.000 -0.026 0.000 0.822 44 A HN 1.200 nan 8.150 nan 0.000 0.443 45 A N -0.335 122.469 122.820 -0.027 0.000 2.070 45 A HA -0.067 4.253 4.320 0.000 0.000 0.220 45 A C 2.307 179.880 177.584 -0.018 0.000 1.159 45 A CA 2.287 54.311 52.037 -0.022 0.000 0.656 45 A CB -1.268 17.714 19.000 -0.031 0.000 0.800 45 A HN 0.811 nan 8.150 nan 0.000 0.453 46 T N -4.388 110.154 114.554 -0.021 0.000 3.035 46 T HA -0.054 4.296 4.350 0.000 0.000 0.268 46 T C 1.081 175.776 174.700 -0.009 0.000 1.109 46 T CA 0.789 62.879 62.100 -0.016 0.000 1.119 46 T CB -0.169 68.688 68.868 -0.018 0.000 0.900 46 T HN 0.493 nan 8.240 nan 0.000 0.503 47 R N 0.499 120.995 120.500 -0.007 0.000 3.994 47 R HA -0.134 4.206 4.340 0.000 0.000 0.403 47 R C -0.185 176.115 176.300 -0.000 0.000 1.126 47 R CA 0.869 56.968 56.100 -0.002 0.000 1.143 47 R CB -2.989 27.311 30.300 0.000 0.000 1.695 47 R HN 0.656 nan 8.270 nan 0.000 0.555 48 N N 2.289 120.988 118.700 -0.002 0.000 2.411 48 N HA 0.083 4.823 4.740 0.000 0.000 0.259 48 N C -1.092 174.419 175.510 0.002 0.000 1.103 48 N CA -1.310 51.740 53.050 0.001 0.000 0.954 48 N CB 1.218 39.705 38.487 0.000 0.000 1.085 48 N HN -0.044 nan 8.380 nan 0.000 0.485 49 P HA -0.168 nan 4.420 nan 0.000 0.218 49 P C 0.983 178.286 177.300 0.005 0.000 1.149 49 P CA 1.150 64.253 63.100 0.004 0.000 0.817 49 P CB 0.562 32.265 31.700 0.005 0.000 0.785 50 Q N 0.533 120.336 119.800 0.006 0.000 2.083 50 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 50 Q C 2.129 178.135 176.000 0.010 0.000 0.969 50 Q CA 1.404 57.211 55.803 0.007 0.000 0.838 50 Q CB -1.259 27.483 28.738 0.006 0.000 0.900 50 Q HN -0.023 nan 8.270 nan 0.000 0.436 51 V N 0.762 120.681 119.914 0.008 0.000 2.407 51 V HA -0.225 3.895 4.120 0.000 0.000 0.248 51 V C 2.323 178.426 176.094 0.016 0.000 1.055 51 V CA 1.681 63.988 62.300 0.012 0.000 1.049 51 V CB -0.608 31.216 31.823 0.002 0.000 0.662 51 V HN 0.444 nan 8.190 nan 0.000 0.455 52 L N -0.216 121.012 121.223 0.008 0.000 2.056 52 L HA -0.150 4.190 4.340 0.000 0.000 0.207 52 L C 2.591 179.469 176.870 0.013 0.000 1.078 52 L CA 1.729 56.573 54.840 0.007 0.000 0.749 52 L CB -0.510 41.549 42.059 0.001 0.000 0.901 52 L HN 0.383 nan 8.230 nan 0.000 0.433 53 A N -0.354 122.473 122.820 0.012 0.000 1.858 53 A HA -0.249 4.071 4.320 0.000 0.000 0.216 53 A C 1.893 179.486 177.584 0.015 0.000 1.190 53 A CA 1.973 54.016 52.037 0.010 0.000 0.617 53 A CB -0.627 18.377 19.000 0.006 0.000 0.827 53 A HN 0.421 nan 8.150 nan 0.000 0.443 54 D N -0.094 120.321 120.400 0.025 0.000 2.097 54 D HA -0.110 4.530 4.640 0.000 0.000 0.195 54 D C 1.952 178.295 176.300 0.072 0.000 0.989 54 D CA 1.018 55.040 54.000 0.037 0.000 0.827 54 D CB -0.235 40.590 40.800 0.042 0.000 0.966 54 D HN 0.303 nan 8.370 nan 0.000 0.456 55 I N 0.912 121.544 120.570 0.103 0.000 2.252 55 I HA -0.121 4.049 4.170 0.000 0.000 0.245 55 I C 2.535 178.741 176.117 0.148 0.000 1.102 55 I CA 1.069 62.489 61.300 0.200 0.000 1.385 55 I CB -1.538 36.550 38.000 0.146 0.000 1.064 55 I HN -0.018 nan 8.210 nan 0.000 0.414 56 G N 0.645 109.482 108.800 0.061 0.000 2.442 56 G HA2 -0.202 3.759 3.960 0.000 0.000 0.219 56 G HA3 -0.202 3.759 3.960 0.000 0.000 0.219 56 G C 1.849 176.739 174.900 -0.016 0.000 1.141 56 G CA 1.021 46.131 45.100 0.017 0.000 0.763 56 G HN 0.493 nan 8.290 nan 0.000 0.554 57 A N 0.250 123.058 122.820 -0.021 0.000 1.897 57 A HA 0.067 4.387 4.320 0.000 0.000 0.215 57 A C 2.201 179.715 177.584 -0.115 0.000 1.181 57 A CA 1.706 53.708 52.037 -0.059 0.000 0.620 57 A CB -0.317 18.657 19.000 -0.043 0.000 0.821 57 A HN 0.261 nan 8.150 nan 0.000 0.443 58 E N -0.012 120.115 120.200 -0.120 0.000 2.204 58 E HA -0.091 4.259 4.350 0.000 0.000 0.194 58 E C 2.020 178.353 176.600 -0.445 0.000 0.989 58 E CA 0.987 57.210 56.400 -0.295 0.000 0.824 58 E CB -0.235 29.264 29.700 -0.335 0.000 0.756 58 E HN 0.528 nan 8.360 nan 0.000 0.477 59 A N 0.709 123.408 122.820 -0.201 0.000 2.235 59 A HA -0.071 4.249 4.320 0.000 0.000 0.208 59 A C 2.193 179.698 177.584 -0.131 0.000 1.172 59 A CA 1.454 53.463 52.037 -0.048 0.000 0.786 59 A CB -0.591 18.504 19.000 0.158 0.000 0.804 59 A HN 0.334 nan 8.150 nan 0.000 0.479 60 T N -2.816 111.613 114.554 -0.209 0.000 2.904 60 T HA -0.109 4.241 4.350 0.000 0.000 0.267 60 T C 1.134 175.656 174.700 -0.297 0.000 1.059 60 T CA 1.569 63.549 62.100 -0.200 0.000 1.137 60 T CB -0.394 68.378 68.868 -0.160 0.000 0.879 60 T HN 0.333 nan 8.240 nan 0.000 0.467 61 D N 0.804 120.882 120.400 -0.537 0.000 2.348 61 D HA -0.017 4.623 4.640 0.000 0.000 0.216 61 D C 1.541 177.364 176.300 -0.794 0.000 0.970 61 D CA 0.741 54.321 54.000 -0.701 0.000 0.889 61 D CB 0.020 40.315 40.800 -0.842 0.000 0.912 61 D HN 0.682 nan 8.370 nan 0.000 0.524 62 H N -1.693 117.272 119.070 -0.175 0.000 3.360 62 H HA 0.213 4.769 4.556 0.000 0.000 0.262 62 H C -0.101 175.237 175.328 0.017 0.000 1.149 62 H CA -0.192 55.815 56.048 -0.070 0.000 1.181 62 H CB 1.358 31.077 29.762 -0.072 0.000 1.564 62 H HN -0.019 nan 8.280 nan 0.000 0.565 63 L N 2.910 124.165 121.223 0.054 0.000 2.349 63 L HA 0.250 4.590 4.340 0.000 0.000 0.278 63 L C 0.986 177.862 176.870 0.011 0.000 0.996 63 L CA -0.368 54.512 54.840 0.067 0.000 0.825 63 L CB 1.811 43.892 42.059 0.037 0.000 1.243 63 L HN 0.146 nan 8.230 nan 0.000 0.412 64 S N 2.349 118.076 115.700 0.046 0.000 2.598 64 S HA 0.288 4.758 4.470 0.000 0.000 0.256 64 S C 1.402 175.995 174.600 -0.011 0.000 1.350 64 S CA 0.294 58.508 58.200 0.024 0.000 0.984 64 S CB 0.922 64.156 63.200 0.058 0.000 0.930 64 S HN 0.694 nan 8.310 nan 0.000 0.577 65 A N 1.232 124.043 122.820 -0.015 0.000 1.898 65 A HA 0.209 4.529 4.320 0.000 0.000 0.216 65 A C 2.470 180.039 177.584 -0.025 0.000 1.181 65 A CA 1.767 53.766 52.037 -0.063 0.000 0.620 65 A CB -1.752 17.263 19.000 0.026 0.000 0.819 65 A HN 1.376 nan 8.150 nan 0.000 0.442 66 A N -0.112 122.760 122.820 0.087 0.000 1.902 66 A HA 0.166 4.486 4.320 0.000 0.000 0.217 66 A C 2.498 180.190 177.584 0.180 0.000 1.181 66 A CA 2.085 54.215 52.037 0.156 0.000 0.623 66 A CB -0.985 18.095 19.000 0.134 0.000 0.818 66 A HN 1.017 nan 8.150 nan 0.000 0.443 67 A N -0.415 122.505 122.820 0.167 0.000 1.877 67 A HA -0.146 4.174 4.320 0.000 0.000 0.216 67 A C 2.255 179.899 177.584 0.099 0.000 1.186 67 A CA 1.505 53.705 52.037 0.272 0.000 0.620 67 A CB -0.481 18.697 19.000 0.297 0.000 0.822 67 A HN 0.516 nan 8.150 nan 0.000 0.443 68 R N -1.341 119.123 120.500 -0.059 0.000 2.091 68 R HA -0.136 4.204 4.340 0.000 0.000 0.238 68 R C 2.092 178.317 176.300 -0.125 0.000 1.136 68 R CA 1.550 57.543 56.100 -0.178 0.000 0.959 68 R CB -0.400 29.733 30.300 -0.278 0.000 0.856 68 R HN 0.647 nan 8.270 nan 0.000 0.437 69 H N -0.475 118.635 119.070 0.066 0.000 2.428 69 H HA 0.068 4.624 4.556 0.000 0.000 0.296 69 H C 1.955 177.373 175.328 0.150 0.000 1.062 69 H CA 1.181 57.279 56.048 0.084 0.000 1.350 69 H CB -0.160 29.648 29.762 0.077 0.000 1.403 69 H HN 0.267 nan 8.280 nan 0.000 0.533 70 A N 1.194 124.216 122.820 0.338 0.000 1.898 70 A HA -0.066 4.254 4.320 0.000 0.000 0.216 70 A C 2.689 180.542 177.584 0.448 0.000 1.181 70 A CA 1.670 54.004 52.037 0.496 0.000 0.620 70 A CB -0.771 18.626 19.000 0.663 0.000 0.819 70 A HN 0.411 nan 8.150 nan 0.000 0.442 71 A N -0.171 122.733 122.820 0.140 0.000 1.877 71 A HA -0.047 4.273 4.320 0.000 0.000 0.216 71 A C 2.170 179.729 177.584 -0.041 0.000 1.186 71 A CA 1.532 53.467 52.037 -0.169 0.000 0.620 71 A CB -0.644 17.954 19.000 -0.670 0.000 0.822 71 A HN 0.468 nan 8.150 nan 0.000 0.443 72 L N -0.793 120.438 121.223 0.012 0.000 2.093 72 L HA -0.096 4.244 4.340 0.000 0.000 0.208 72 L C 2.777 179.708 176.870 0.101 0.000 1.085 72 L CA 0.987 55.855 54.840 0.046 0.000 0.755 72 L CB -0.744 41.361 42.059 0.077 0.000 0.904 72 L HN 0.503 nan 8.230 nan 0.000 0.435 73 G N -0.470 108.439 108.800 0.181 0.000 2.422 73 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 73 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 73 G C 1.787 176.841 174.900 0.257 0.000 1.140 73 G CA 0.720 45.953 45.100 0.223 0.000 0.775 73 G HN 0.443 nan 8.290 nan 0.000 0.545 74 A N 1.275 124.233 122.820 0.231 0.000 1.902 74 A HA 0.268 4.588 4.320 0.000 0.000 0.217 74 A C 2.809 180.393 177.584 -0.001 0.000 1.181 74 A CA 2.197 54.227 52.037 -0.011 0.000 0.623 74 A CB -0.775 18.024 19.000 -0.336 0.000 0.818 74 A HN 0.718 nan 8.150 nan 0.000 0.443 75 A N -0.157 122.668 122.820 0.008 0.000 1.902 75 A HA 0.169 4.489 4.320 0.000 0.000 0.217 75 A C 2.510 180.115 177.584 0.035 0.000 1.181 75 A CA 2.110 54.149 52.037 0.004 0.000 0.623 75 A CB -1.019 17.977 19.000 -0.008 0.000 0.818 75 A HN 1.020 nan 8.150 nan 0.000 0.443 76 A N -0.431 122.425 122.820 0.060 0.000 1.858 76 A HA 0.100 4.420 4.320 0.000 0.000 0.216 76 A C 1.366 178.995 177.584 0.077 0.000 1.190 76 A CA 1.275 53.350 52.037 0.063 0.000 0.617 76 A CB -0.654 18.387 19.000 0.069 0.000 0.827 76 A HN 0.544 nan 8.150 nan 0.000 0.443 82 N N 0.733 119.538 118.700 0.176 0.000 2.272 82 N HA -0.075 4.665 4.740 0.000 0.000 0.185 82 N C 1.254 176.799 175.510 0.058 0.000 1.014 82 N CA 1.306 54.432 53.050 0.126 0.000 0.870 82 N CB 0.421 38.959 38.487 0.085 0.000 0.975 82 N HN -0.022 nan 8.380 nan 0.000 0.433 83 V N 0.184 120.126 119.914 0.047 0.000 2.500 83 V HA -0.115 4.005 4.120 0.000 0.000 0.243 83 V C 1.648 177.713 176.094 -0.049 0.000 1.039 83 V CA 1.004 63.309 62.300 0.007 0.000 1.053 83 V CB -0.491 31.346 31.823 0.024 0.000 0.695 83 V HN 0.225 nan 8.190 nan 0.000 0.463 84 F N 0.615 120.457 119.950 -0.180 0.000 2.051 84 F HA -0.199 4.328 4.527 0.000 0.000 0.296 84 F C 2.311 177.901 175.800 -0.350 0.000 1.122 84 F CA 1.850 59.666 58.000 -0.306 0.000 1.201 84 F CB -0.542 38.165 39.000 -0.489 0.000 0.978 84 F HN 0.165 nan 8.300 nan 0.000 0.472 85 Y N 0.392 120.522 120.300 -0.283 0.000 2.224 85 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 85 Y C 2.732 178.304 175.900 -0.546 0.000 1.146 85 Y CA 1.708 59.472 58.100 -0.560 0.000 1.182 85 Y CB -0.974 37.050 38.460 -0.727 0.000 0.983 85 Y HN 0.081 nan 8.280 nan 0.000 0.524 86 R N 0.186 120.524 120.500 -0.269 0.000 2.081 86 R HA -0.114 4.227 4.340 0.000 0.000 0.235 86 R C 2.498 178.432 176.300 -0.610 0.000 1.131 86 R CA 1.436 57.273 56.100 -0.439 0.000 0.960 86 R CB -0.773 29.351 30.300 -0.294 0.000 0.856 86 R HN 0.410 nan 8.270 nan 0.000 0.436 87 G N 0.582 109.139 108.800 -0.405 0.000 2.421 87 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 87 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 87 G C 1.518 176.209 174.900 -0.348 0.000 1.171 87 G CA 0.748 45.668 45.100 -0.300 0.000 0.775 87 G HN 0.335 nan 8.290 nan 0.000 0.543 88 R N 0.306 120.492 120.500 -0.522 0.000 2.096 88 R HA -0.026 4.314 4.340 0.000 0.000 0.235 88 R C 2.729 178.888 176.300 -0.234 0.000 1.127 88 R CA 1.542 57.392 56.100 -0.417 0.000 0.968 88 R CB -0.713 29.253 30.300 -0.557 0.000 0.861 88 R HN 0.317 nan 8.270 nan 0.000 0.440 89 G N -0.189 108.433 108.800 -0.297 0.000 2.450 89 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 89 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 89 G C 0.907 175.741 174.900 -0.110 0.000 1.130 89 G CA 0.436 45.405 45.100 -0.219 0.000 0.760 89 G HN 0.282 nan 8.290 nan 0.000 0.557 90 F N 0.162 120.075 119.950 -0.063 0.000 2.710 90 F HA 0.338 4.865 4.527 0.000 0.000 0.298 90 F C 1.987 177.761 175.800 -0.044 0.000 1.137 90 F CA -0.393 57.579 58.000 -0.047 0.000 1.444 90 F CB -0.036 38.928 39.000 -0.060 0.000 1.111 90 F HN 0.030 nan 8.300 nan 0.000 0.580 91 L N -0.091 121.196 121.223 0.106 0.000 2.645 91 L HA 0.082 4.422 4.340 0.000 0.000 0.234 91 L C 0.269 177.212 176.870 0.122 0.000 1.165 91 L CA 0.221 55.108 54.840 0.077 0.000 0.944 91 L CB -0.906 41.132 42.059 -0.036 0.000 1.149 91 L HN 0.167 nan 8.230 nan 0.000 0.446 92 E N -0.112 120.153 120.200 0.107 0.000 2.476 92 E HA -0.282 4.068 4.350 0.000 0.000 0.251 92 E C 1.247 177.900 176.600 0.088 0.000 1.130 92 E CA 0.264 56.719 56.400 0.092 0.000 0.736 92 E CB -1.569 28.180 29.700 0.082 0.000 1.298 92 E HN 0.727 nan 8.360 nan 0.000 0.400 93 G N -0.144 108.711 108.800 0.092 0.000 2.196 93 G HA2 -0.443 3.517 3.960 0.000 0.000 0.268 93 G HA3 -0.443 3.517 3.960 0.000 0.000 0.268 93 G C 0.781 175.742 174.900 0.102 0.000 0.975 93 G CA 0.827 45.979 45.100 0.087 0.000 0.648 93 G HN 0.410 nan 8.290 nan 0.000 0.538 94 R N -1.231 119.359 120.500 0.150 0.000 2.328 94 R HA 0.143 4.483 4.340 0.000 0.000 0.207 94 R C 1.061 177.348 176.300 -0.022 0.000 1.056 94 R CA 1.136 57.292 56.100 0.094 0.000 1.016 94 R CB -0.105 30.279 30.300 0.141 0.000 0.872 94 R HN 0.558 nan 8.270 nan 0.000 0.471 95 Y N -1.379 118.927 120.300 0.011 0.000 2.641 95 Y HA 0.169 4.719 4.550 0.000 0.000 0.248 95 Y C 0.499 176.420 175.900 0.034 0.000 1.170 95 Y CA -0.704 57.406 58.100 0.017 0.000 1.201 95 Y CB 0.596 39.057 38.460 0.001 0.000 1.232 95 Y HN -0.073 nan 8.280 nan 0.000 0.537 96 D N 0.258 120.742 120.400 0.140 0.000 2.348 96 D HA -0.132 4.508 4.640 0.000 0.000 0.216 96 D C 1.559 177.916 176.300 0.095 0.000 0.970 96 D CA 1.259 55.330 54.000 0.118 0.000 0.889 96 D CB -0.024 40.830 40.800 0.090 0.000 0.912 96 D HN 0.495 nan 8.370 nan 0.000 0.524 97 D N -0.338 120.098 120.400 0.060 0.000 2.355 97 D HA -0.086 4.554 4.640 0.000 0.000 0.218 97 D C 0.345 176.678 176.300 0.054 0.000 1.004 97 D CA 0.079 54.104 54.000 0.041 0.000 0.880 97 D CB 0.280 41.082 40.800 0.005 0.000 0.911 97 D HN 0.076 nan 8.370 nan 0.000 0.528 98 L N 2.133 123.407 121.223 0.085 0.000 2.357 98 L HA 0.313 4.654 4.340 0.000 0.000 0.273 98 L C 0.883 177.823 176.870 0.116 0.000 1.080 98 L CA -0.667 54.231 54.840 0.096 0.000 0.803 98 L CB 1.216 43.350 42.059 0.125 0.000 1.174 98 L HN 0.048 nan 8.230 nan 0.000 0.443 99 R N 2.052 122.601 120.500 0.082 0.000 2.265 99 R HA 0.335 4.675 4.340 0.000 0.000 0.314 99 R C -2.021 174.306 176.300 0.044 0.000 1.053 99 R CA -1.265 54.876 56.100 0.067 0.000 0.931 99 R CB 0.166 30.489 30.300 0.039 0.000 1.024 99 R HN 0.355 nan 8.270 nan 0.000 0.457 100 P HA -0.071 nan 4.420 nan 0.000 0.215 100 P C 0.552 177.736 177.300 -0.193 0.000 1.157 100 P CA 2.009 64.996 63.100 -0.188 0.000 0.868 100 P CB 0.046 31.532 31.700 -0.356 0.000 0.788 101 G N -1.147 107.584 108.800 -0.115 0.000 2.249 101 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 101 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 101 G C -0.173 174.653 174.900 -0.123 0.000 1.036 101 G CA -0.106 44.942 45.100 -0.087 0.000 0.824 101 G HN 0.295 nan 8.290 nan 0.000 0.504 102 L N -0.392 120.724 121.223 -0.178 0.000 2.295 102 L HA 0.621 4.961 4.340 0.000 0.000 0.285 102 L C 0.851 177.666 176.870 -0.091 0.000 1.035 102 L CA -1.317 53.418 54.840 -0.176 0.000 0.806 102 L CB 1.226 43.096 42.059 -0.315 0.000 1.214 102 L HN -0.019 nan 8.230 nan 0.000 0.426 103 R N 2.703 123.169 120.500 -0.057 0.000 2.543 103 R HA 0.322 4.662 4.340 0.000 0.000 0.277 103 R C 0.171 176.470 176.300 -0.002 0.000 1.074 103 R CA 0.474 56.560 56.100 -0.023 0.000 1.076 103 R CB 0.546 30.836 30.300 -0.017 0.000 0.993 103 R HN 0.628 nan 8.270 nan 0.000 0.459 104 M N 1.844 121.456 119.600 0.020 0.000 3.052 104 M HA 0.133 4.613 4.480 0.000 0.000 0.469 104 M C 0.128 176.450 176.300 0.035 0.000 1.392 104 M CA -0.035 55.297 55.300 0.054 0.000 0.804 104 M CB 0.585 33.239 32.600 0.090 0.000 1.610 104 M HN 0.518 nan 8.290 nan 0.000 0.556 105 N N 1.453 120.158 118.700 0.009 0.000 2.182 105 N HA -0.214 4.526 4.740 0.000 0.000 0.192 105 N C 1.520 177.001 175.510 -0.049 0.000 1.007 105 N CA 1.346 54.388 53.050 -0.014 0.000 0.873 105 N CB -0.169 38.309 38.487 -0.015 0.000 0.998 105 N HN 0.442 nan 8.380 nan 0.000 0.436 106 I N 1.462 122.003 120.570 -0.048 0.000 2.361 106 I HA -0.197 3.973 4.170 0.000 0.000 0.251 106 I C 1.575 177.491 176.117 -0.335 0.000 1.133 106 I CA 0.870 62.091 61.300 -0.131 0.000 1.413 106 I CB -0.326 37.656 38.000 -0.029 0.000 1.073 106 I HN -0.062 nan 8.210 nan 0.000 0.424 107 I N 1.384 121.845 120.570 -0.182 0.000 2.142 107 I HA -0.223 3.947 4.170 0.000 0.000 0.240 107 I C 2.774 178.762 176.117 -0.215 0.000 1.078 107 I CA 1.686 62.873 61.300 -0.187 0.000 1.343 107 I CB -1.986 36.087 38.000 0.122 0.000 1.046 107 I HN 0.180 nan 8.210 nan 0.000 0.405 108 A N 1.034 123.789 122.820 -0.108 0.000 2.014 108 A HA -0.060 4.260 4.320 0.000 0.000 0.218 108 A C 0.836 178.349 177.584 -0.118 0.000 1.163 108 A CA 0.882 52.872 52.037 -0.078 0.000 0.652 108 A CB -0.427 18.553 19.000 -0.033 0.000 0.808 108 A HN 0.586 nan 8.150 nan 0.000 0.449 109 N N -0.038 118.566 118.700 -0.161 0.000 2.844 109 N HA 0.194 4.934 4.740 0.000 0.000 0.268 109 N C -2.665 172.726 175.510 -0.199 0.000 1.574 109 N CA -1.048 51.918 53.050 -0.140 0.000 0.838 109 N CB 0.865 39.303 38.487 -0.081 0.000 1.177 109 N HN 0.247 nan 8.380 nan 0.000 0.495 110 P HA 0.066 nan 4.420 nan 0.000 0.241 110 P C 0.931 178.201 177.300 -0.050 0.000 1.191 110 P CA 0.755 63.675 63.100 -0.300 0.000 0.771 110 P CB 0.376 31.775 31.700 -0.503 0.000 0.929 111 G N 0.906 109.686 108.800 -0.033 0.000 2.159 111 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 111 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 111 G C 0.168 175.099 174.900 0.053 0.000 0.977 111 G CA 0.462 45.575 45.100 0.023 0.000 0.652 111 G HN 0.593 nan 8.290 nan 0.000 0.531 112 I N -4.178 116.418 120.570 0.044 0.000 3.434 112 I HA 0.758 4.928 4.170 0.000 0.000 0.317 112 I C -2.381 173.745 176.117 0.015 0.000 1.230 112 I CA -2.772 58.563 61.300 0.059 0.000 0.918 112 I CB 1.329 39.405 38.000 0.127 0.000 1.337 112 I HN -0.083 nan 8.210 nan 0.000 0.482 113 P HA 0.184 nan 4.420 nan 0.000 0.271 113 P C -0.415 176.859 177.300 -0.045 0.000 1.216 113 P CA -0.129 62.953 63.100 -0.030 0.000 0.771 113 P CB 1.272 32.949 31.700 -0.040 0.000 0.864 114 K N 2.205 122.587 120.400 -0.030 0.000 2.097 114 K HA -0.139 4.181 4.320 0.000 0.000 0.206 114 K C 2.096 178.678 176.600 -0.030 0.000 1.049 114 K CA 1.599 57.889 56.287 0.006 0.000 0.933 114 K CB -0.561 31.945 32.500 0.010 0.000 0.717 114 K HN 0.500 nan 8.250 nan 0.000 0.442 115 A N 2.320 125.089 122.820 -0.085 0.000 1.896 115 A HA -0.311 4.009 4.320 0.000 0.000 0.220 115 A C 1.826 179.251 177.584 -0.266 0.000 1.206 115 A CA 2.256 54.212 52.037 -0.136 0.000 0.647 115 A CB -0.948 17.979 19.000 -0.123 0.000 0.828 115 A HN 0.437 nan 8.150 nan 0.000 0.455 116 N N -2.034 116.426 118.700 -0.398 0.000 2.142 116 N HA -0.093 4.647 4.740 0.000 0.000 0.186 116 N C 1.611 176.397 175.510 -1.206 0.000 1.023 116 N CA 1.203 53.702 53.050 -0.919 0.000 0.852 116 N CB -0.240 37.613 38.487 -1.058 0.000 0.998 116 N HN 0.510 nan 8.380 nan 0.000 0.424 117 F N 2.624 122.168 119.950 -0.678 0.000 2.126 117 F HA -0.148 4.379 4.527 0.000 0.000 0.299 117 F C 2.308 178.012 175.800 -0.159 0.000 1.096 117 F CA 1.357 59.192 58.000 -0.276 0.000 1.255 117 F CB 0.028 38.985 39.000 -0.072 0.000 0.997 117 F HN -0.029 nan 8.300 nan 0.000 0.479 118 E N 0.097 120.247 120.200 -0.083 0.000 2.106 118 E HA -0.192 4.158 4.350 0.000 0.000 0.192 118 E C 2.233 178.764 176.600 -0.115 0.000 0.984 118 E CA 1.035 57.407 56.400 -0.047 0.000 0.806 118 E CB -0.775 28.965 29.700 0.067 0.000 0.750 118 E HN 0.415 nan 8.360 nan 0.000 0.458 119 L N 0.338 121.424 121.223 -0.229 0.000 2.046 119 L HA -0.134 4.207 4.340 0.000 0.000 0.208 119 L C 2.019 178.941 176.870 0.087 0.000 1.077 119 L CA 1.498 56.255 54.840 -0.137 0.000 0.747 119 L CB -0.514 41.390 42.059 -0.259 0.000 0.896 119 L HN 0.135 nan 8.230 nan 0.000 0.432 120 W N -0.664 120.571 121.300 -0.108 0.000 2.388 120 W HA -0.001 4.659 4.660 0.000 0.000 0.294 120 W C 2.714 179.096 176.519 -0.228 0.000 1.212 120 W CA 0.946 58.198 57.345 -0.154 0.000 1.271 120 W CB -1.712 27.629 29.460 -0.199 0.000 1.126 120 W HN 0.179 nan 8.180 nan 0.000 0.535 121 S N 0.399 115.984 115.700 -0.192 0.000 2.402 121 S HA -0.166 4.304 4.470 0.000 0.000 0.229 121 S C 1.592 176.086 174.600 -0.176 0.000 1.021 121 S CA 1.306 59.295 58.200 -0.351 0.000 0.974 121 S CB -0.762 61.994 63.200 -0.740 0.000 0.800 121 S HN 0.241 nan 8.310 nan 0.000 0.484 122 F N 2.649 122.496 119.950 -0.172 0.000 2.113 122 F HA -0.019 4.508 4.527 0.000 0.000 0.297 122 F C 2.300 178.097 175.800 -0.005 0.000 1.103 122 F CA 1.044 59.035 58.000 -0.016 0.000 1.248 122 F CB -0.666 38.352 39.000 0.029 0.000 0.999 122 F HN 0.170 nan 8.300 nan 0.000 0.475 123 A N 0.021 122.915 122.820 0.122 0.000 1.940 123 A HA -0.131 4.190 4.320 0.000 0.000 0.219 123 A C 2.260 179.786 177.584 -0.096 0.000 1.176 123 A CA 2.030 54.069 52.037 0.003 0.000 0.631 123 A CB -1.378 17.687 19.000 0.109 0.000 0.814 123 A HN 0.313 nan 8.150 nan 0.000 0.446 124 V N -0.368 119.503 119.914 -0.071 0.000 2.453 124 V HA -0.165 3.955 4.120 0.000 0.000 0.247 124 V C 2.715 178.761 176.094 -0.080 0.000 1.048 124 V CA 2.132 64.390 62.300 -0.070 0.000 1.049 124 V CB -0.612 31.177 31.823 -0.056 0.000 0.672 124 V HN 0.548 nan 8.190 nan 0.000 0.457 125 S N 0.367 116.009 115.700 -0.096 0.000 2.399 125 S HA -0.145 4.325 4.470 0.000 0.000 0.231 125 S C 2.193 176.715 174.600 -0.130 0.000 1.022 125 S CA 1.332 59.491 58.200 -0.068 0.000 0.983 125 S CB -0.382 62.813 63.200 -0.008 0.000 0.803 125 S HN 0.647 nan 8.310 nan 0.000 0.480 126 A N 1.401 124.073 122.820 -0.247 0.000 1.898 126 A HA 0.010 4.330 4.320 0.000 0.000 0.216 126 A C 2.050 179.556 177.584 -0.130 0.000 1.181 126 A CA 1.033 52.923 52.037 -0.244 0.000 0.620 126 A CB -0.602 18.185 19.000 -0.355 0.000 0.819 126 A HN 0.474 nan 8.150 nan 0.000 0.442 127 I N 0.082 120.587 120.570 -0.108 0.000 2.202 127 I HA -0.230 3.940 4.170 0.000 0.000 0.242 127 I C 1.890 177.983 176.117 -0.040 0.000 1.091 127 I CA 1.151 62.411 61.300 -0.066 0.000 1.368 127 I CB -0.349 37.616 38.000 -0.058 0.000 1.058 127 I HN 0.288 nan 8.210 nan 0.000 0.410 128 N N 0.787 119.468 118.700 -0.032 0.000 2.354 128 N HA -0.021 4.719 4.740 0.000 0.000 0.179 128 N C 1.145 176.656 175.510 0.001 0.000 1.021 128 N CA 1.229 54.275 53.050 -0.008 0.000 0.887 128 N CB 0.023 38.514 38.487 0.006 0.000 0.974 128 N HN 0.441 nan 8.380 nan 0.000 0.437 129 G N 0.778 109.570 108.800 -0.012 0.000 2.414 129 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 129 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 129 G C -0.359 174.552 174.900 0.018 0.000 1.128 129 G CA 0.004 45.106 45.100 0.003 0.000 0.944 129 G HN 0.458 nan 8.290 nan 0.000 0.500 130 C N 1.875 121.183 119.300 0.012 0.000 2.291 130 C HA 0.737 5.197 4.460 0.000 0.000 0.322 130 C C 2.085 177.097 174.990 0.036 0.000 1.205 130 C CA 0.474 59.506 59.018 0.024 0.000 1.495 130 C CB -0.037 27.744 27.740 0.067 0.000 2.127 130 C HN 1.186 nan 8.230 nan 0.000 0.452 131 S N 3.494 119.206 115.700 0.021 0.000 2.368 131 S HA -0.260 4.210 4.470 0.000 0.000 0.225 131 S C 1.958 176.585 174.600 0.045 0.000 1.030 131 S CA 1.837 60.053 58.200 0.027 0.000 0.999 131 S CB -0.789 62.426 63.200 0.026 0.000 0.844 131 S HN 0.964 nan 8.310 nan 0.000 0.459 132 H N 1.344 120.379 119.070 -0.057 0.000 2.353 132 H HA -0.118 4.438 4.556 0.000 0.000 0.298 132 H C 2.014 177.296 175.328 -0.076 0.000 1.103 132 H CA 2.078 58.082 56.048 -0.075 0.000 1.293 132 H CB -0.947 28.764 29.762 -0.084 0.000 1.372 132 H HN 0.546 nan 8.280 nan 0.000 0.501 133 C N 0.296 119.744 119.300 0.247 0.000 2.486 133 C HA -0.022 4.439 4.460 0.000 0.000 0.279 133 C C 3.053 178.157 174.990 0.190 0.000 1.302 133 C CA 0.404 59.553 59.018 0.218 0.000 1.720 133 C CB -1.159 26.808 27.740 0.377 0.000 2.030 133 C HN 0.496 nan 8.230 nan 0.000 0.490 134 L N 1.109 122.408 121.223 0.127 0.000 2.042 134 L HA -0.132 4.208 4.340 0.000 0.000 0.210 134 L C 2.466 179.455 176.870 0.199 0.000 1.076 134 L CA 1.935 56.831 54.840 0.093 0.000 0.749 134 L CB -0.502 41.505 42.059 -0.086 0.000 0.893 134 L HN 0.204 nan 8.230 nan 0.000 0.432 135 V N -0.455 119.501 119.914 0.069 0.000 2.307 135 V HA -0.248 3.872 4.120 0.000 0.000 0.245 135 V C 2.723 178.807 176.094 -0.017 0.000 1.045 135 V CA 1.545 63.866 62.300 0.034 0.000 1.024 135 V CB -1.239 30.551 31.823 -0.055 0.000 0.651 135 V HN 0.584 nan 8.190 nan 0.000 0.449 136 A N -0.557 122.153 122.820 -0.182 0.000 1.933 136 A HA -0.267 4.053 4.320 0.000 0.000 0.218 136 A C 1.971 179.431 177.584 -0.207 0.000 1.175 136 A CA 2.271 54.140 52.037 -0.280 0.000 0.628 136 A CB -0.774 17.909 19.000 -0.528 0.000 0.814 136 A HN 0.736 nan 8.150 nan 0.000 0.444 137 H N -1.400 117.741 119.070 0.119 0.000 2.403 137 H HA -0.009 4.547 4.556 0.000 0.000 0.298 137 H C 2.123 177.519 175.328 0.115 0.000 1.059 137 H CA 0.990 57.125 56.048 0.146 0.000 1.363 137 H CB 0.128 30.016 29.762 0.209 0.000 1.410 137 H HN 0.466 nan 8.280 nan 0.000 0.528 138 E N 0.798 121.156 120.200 0.263 0.000 2.118 138 E HA -0.250 4.100 4.350 0.000 0.000 0.195 138 E C 1.893 178.514 176.600 0.036 0.000 0.992 138 E CA 1.311 57.753 56.400 0.070 0.000 0.804 138 E CB -0.020 29.794 29.700 0.190 0.000 0.741 138 E HN 0.579 nan 8.360 nan 0.000 0.458 139 H N 0.134 119.193 119.070 -0.018 0.000 2.293 139 H HA -0.042 4.514 4.556 0.000 0.000 0.300 139 H C 1.975 177.279 175.328 -0.040 0.000 1.082 139 H CA 2.756 58.779 56.048 -0.041 0.000 1.308 139 H CB -0.451 29.274 29.762 -0.062 0.000 1.375 139 H HN 0.050 nan 8.280 nan 0.000 0.495 140 T N 1.329 115.803 114.554 -0.135 0.000 2.684 140 T HA -0.158 4.192 4.350 0.000 0.000 0.267 140 T C 2.354 176.967 174.700 -0.144 0.000 1.036 140 T CA 1.518 63.519 62.100 -0.165 0.000 1.148 140 T CB -0.528 68.335 68.868 -0.008 0.000 0.863 140 T HN 0.218 nan 8.240 nan 0.000 0.436 141 L N 0.372 121.539 121.223 -0.093 0.000 2.051 141 L HA -0.205 4.135 4.340 0.000 0.000 0.214 141 L C 2.939 179.726 176.870 -0.138 0.000 1.076 141 L CA 1.613 56.379 54.840 -0.123 0.000 0.758 141 L CB -0.455 41.498 42.059 -0.176 0.000 0.890 141 L HN 0.210 nan 8.230 nan 0.000 0.433 142 R N -1.328 119.082 120.500 -0.149 0.000 2.115 142 R HA -0.088 4.252 4.340 0.000 0.000 0.226 142 R C 2.258 178.468 176.300 -0.151 0.000 1.100 142 R CA 1.486 57.507 56.100 -0.131 0.000 0.980 142 R CB -0.510 29.734 30.300 -0.094 0.000 0.875 142 R HN 0.312 nan 8.270 nan 0.000 0.445 143 T N 0.634 115.047 114.554 -0.234 0.000 2.684 143 T HA -0.118 4.232 4.350 0.000 0.000 0.267 143 T C 1.512 176.133 174.700 -0.132 0.000 1.036 143 T CA 1.302 63.266 62.100 -0.226 0.000 1.148 143 T CB -0.062 68.612 68.868 -0.323 0.000 0.863 143 T HN 0.035 nan 8.240 nan 0.000 0.436 144 V N 0.182 120.026 119.914 -0.116 0.000 3.421 144 V HA 0.487 4.607 4.120 0.000 0.000 0.316 144 V C 0.919 176.968 176.094 -0.074 0.000 1.347 144 V CA 0.944 63.194 62.300 -0.082 0.000 1.183 144 V CB -0.868 30.912 31.823 -0.071 0.000 1.092 144 V HN 0.764 nan 8.190 nan 0.000 0.433 145 G N -0.123 108.629 108.800 -0.080 0.000 2.545 145 G HA2 -0.075 3.885 3.960 0.000 0.000 0.211 145 G HA3 -0.075 3.885 3.960 0.000 0.000 0.211 145 G C -0.105 174.748 174.900 -0.079 0.000 1.167 145 G CA -0.184 44.875 45.100 -0.069 0.000 1.151 145 G HN 1.147 nan 8.290 nan 0.000 0.581 146 V N 1.225 121.094 119.914 -0.074 0.000 3.726 146 V HA -0.054 4.066 4.120 0.000 0.000 0.523 146 V C 0.191 176.238 176.094 -0.078 0.000 0.682 146 V CA 1.337 63.587 62.300 -0.083 0.000 2.072 146 V CB -1.083 30.671 31.823 -0.114 0.000 2.478 146 V HN 1.687 nan 8.190 nan 0.000 0.514 147 D N 5.310 125.673 120.400 -0.061 0.000 2.283 147 D HA 0.328 4.969 4.640 0.000 0.000 0.248 147 D C 1.087 177.357 176.300 -0.051 0.000 1.072 147 D CA -0.787 53.183 54.000 -0.050 0.000 0.929 147 D CB 0.885 41.665 40.800 -0.034 0.000 1.182 147 D HN 0.512 nan 8.370 nan 0.000 0.433 148 R N 0.432 120.905 120.500 -0.045 0.000 2.139 148 R HA -0.161 4.179 4.340 0.000 0.000 0.243 148 R C 1.669 177.979 176.300 0.016 0.000 1.145 148 R CA 1.407 57.489 56.100 -0.031 0.000 0.976 148 R CB -0.146 30.128 30.300 -0.045 0.000 0.866 148 R HN 0.607 nan 8.270 nan 0.000 0.449 149 E N 0.823 121.028 120.200 0.008 0.000 2.110 149 E HA -0.165 4.185 4.350 0.000 0.000 0.193 149 E C 1.938 178.593 176.600 0.092 0.000 0.988 149 E CA 1.371 57.807 56.400 0.061 0.000 0.804 149 E CB -0.368 29.348 29.700 0.026 0.000 0.745 149 E HN 0.364 nan 8.360 nan 0.000 0.458 150 A N 1.924 124.759 122.820 0.025 0.000 1.873 150 A HA -0.068 4.252 4.320 0.000 0.000 0.215 150 A C 2.451 180.026 177.584 -0.015 0.000 1.186 150 A CA 1.182 53.220 52.037 0.001 0.000 0.616 150 A CB -0.688 18.291 19.000 -0.035 0.000 0.823 150 A HN 0.184 nan 8.150 nan 0.000 0.442 151 I N -1.878 118.650 120.570 -0.071 0.000 2.179 151 I HA -0.243 3.927 4.170 0.000 0.000 0.242 151 I C 2.394 178.518 176.117 0.012 0.000 1.088 151 I CA 1.731 62.906 61.300 -0.209 0.000 1.357 151 I CB -0.495 37.300 38.000 -0.341 0.000 1.051 151 I HN 0.388 nan 8.210 nan 0.000 0.409 152 F N 2.071 121.999 119.950 -0.036 0.000 2.126 152 F HA -0.267 4.260 4.527 0.000 0.000 0.299 152 F C 2.461 178.294 175.800 0.055 0.000 1.096 152 F CA 2.055 60.082 58.000 0.045 0.000 1.255 152 F CB -0.228 38.784 39.000 0.020 0.000 0.997 152 F HN 0.005 nan 8.300 nan 0.000 0.479 153 E N 0.249 120.498 120.200 0.082 0.000 2.110 153 E HA -0.143 4.207 4.350 0.000 0.000 0.193 153 E C 2.161 178.736 176.600 -0.041 0.000 0.988 153 E CA 1.283 57.673 56.400 -0.018 0.000 0.804 153 E CB -0.434 29.282 29.700 0.026 0.000 0.745 153 E HN 0.410 nan 8.360 nan 0.000 0.458 154 A N 0.322 123.161 122.820 0.031 0.000 1.873 154 A HA -0.120 4.200 4.320 0.000 0.000 0.215 154 A C 2.147 179.794 177.584 0.105 0.000 1.186 154 A CA 1.393 53.488 52.037 0.096 0.000 0.616 154 A CB -0.819 18.297 19.000 0.194 0.000 0.823 154 A HN 0.380 nan 8.150 nan 0.000 0.442 155 L N -0.011 121.319 121.223 0.178 0.000 2.012 155 L HA -0.184 4.156 4.340 0.000 0.000 0.210 155 L C 2.173 178.969 176.870 -0.125 0.000 1.073 155 L CA 2.428 57.300 54.840 0.054 0.000 0.748 155 L CB -0.607 41.504 42.059 0.087 0.000 0.891 155 L HN 0.363 nan 8.230 nan 0.000 0.431 156 K N -0.610 119.647 120.400 -0.239 0.000 2.026 156 K HA -0.120 4.200 4.320 0.000 0.000 0.208 156 K C 2.115 178.626 176.600 -0.147 0.000 1.048 156 K CA 1.435 57.575 56.287 -0.246 0.000 0.929 156 K CB -0.448 31.875 32.500 -0.296 0.000 0.713 156 K HN 0.513 nan 8.250 nan 0.000 0.439 157 A N 1.399 124.147 122.820 -0.120 0.000 1.902 157 A HA -0.147 4.173 4.320 0.000 0.000 0.217 157 A C 2.365 179.888 177.584 -0.101 0.000 1.181 157 A CA 1.934 53.901 52.037 -0.117 0.000 0.623 157 A CB -0.790 18.140 19.000 -0.117 0.000 0.818 157 A HN 0.349 nan 8.150 nan 0.000 0.443 158 A N -0.208 122.566 122.820 -0.077 0.000 1.902 158 A HA 0.143 4.463 4.320 0.000 0.000 0.217 158 A C 2.504 180.040 177.584 -0.081 0.000 1.181 158 A CA 2.199 54.191 52.037 -0.075 0.000 0.623 158 A CB -0.989 17.967 19.000 -0.074 0.000 0.818 158 A HN 1.051 nan 8.150 nan 0.000 0.443 159 A N -0.212 122.555 122.820 -0.089 0.000 1.898 159 A HA -0.025 4.295 4.320 0.000 0.000 0.216 159 A C 2.115 179.658 177.584 -0.069 0.000 1.181 159 A CA 1.434 53.424 52.037 -0.078 0.000 0.620 159 A CB -0.579 18.368 19.000 -0.088 0.000 0.819 159 A HN 0.477 nan 8.150 nan 0.000 0.442 160 I N -0.417 120.105 120.570 -0.080 0.000 2.226 160 I HA -0.210 3.960 4.170 0.000 0.000 0.245 160 I C 2.302 178.381 176.117 -0.064 0.000 1.100 160 I CA 1.031 62.288 61.300 -0.070 0.000 1.374 160 I CB -0.233 37.716 38.000 -0.084 0.000 1.057 160 I HN 0.144 nan 8.210 nan 0.000 0.413 161 V N -0.008 119.861 119.914 -0.075 0.000 2.407 161 V HA -0.262 3.858 4.120 0.000 0.000 0.248 161 V C 2.486 178.553 176.094 -0.046 0.000 1.055 161 V CA 2.053 64.313 62.300 -0.066 0.000 1.049 161 V CB -0.483 31.292 31.823 -0.080 0.000 0.662 161 V HN 0.381 nan 8.190 nan 0.000 0.455 162 S N 0.514 116.186 115.700 -0.046 0.000 2.382 162 S HA -0.116 4.354 4.470 0.000 0.000 0.228 162 S C 2.061 176.647 174.600 -0.022 0.000 1.027 162 S CA 1.313 59.493 58.200 -0.033 0.000 0.991 162 S CB -0.556 62.622 63.200 -0.036 0.000 0.823 162 S HN 0.699 nan 8.310 nan 0.000 0.469 163 G N 1.140 109.925 108.800 -0.024 0.000 2.408 163 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 163 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 163 G C 1.441 176.337 174.900 -0.006 0.000 1.150 163 G CA 0.783 45.876 45.100 -0.011 0.000 0.776 163 G HN 0.410 nan 8.290 nan 0.000 0.542 164 V N 1.600 121.504 119.914 -0.016 0.000 2.295 164 V HA -0.160 3.960 4.120 0.000 0.000 0.246 164 V C 3.343 179.434 176.094 -0.005 0.000 1.049 164 V CA 2.106 64.398 62.300 -0.013 0.000 1.024 164 V CB -0.886 30.924 31.823 -0.021 0.000 0.648 164 V HN 0.469 nan 8.190 nan 0.000 0.447 165 A N -0.407 122.409 122.820 -0.007 0.000 1.883 165 A HA -0.325 3.995 4.320 0.000 0.000 0.217 165 A C 2.185 179.774 177.584 0.007 0.000 1.186 165 A CA 2.380 54.416 52.037 -0.002 0.000 0.624 165 A CB -0.594 18.401 19.000 -0.008 0.000 0.822 165 A HN 0.572 nan 8.150 nan 0.000 0.444 166 Q N -0.097 119.709 119.800 0.009 0.000 2.050 166 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 166 Q C 2.063 178.088 176.000 0.041 0.000 0.980 166 Q CA 2.403 58.218 55.803 0.021 0.000 0.840 166 Q CB -0.702 28.047 28.738 0.019 0.000 0.898 166 Q HN 0.529 nan 8.270 nan 0.000 0.424 167 A N 0.060 122.906 122.820 0.043 0.000 1.892 167 A HA -0.184 4.136 4.320 0.000 0.000 0.218 167 A C 2.025 179.638 177.584 0.048 0.000 1.188 167 A CA 1.734 53.810 52.037 0.065 0.000 0.631 167 A CB -0.876 18.140 19.000 0.027 0.000 0.822 167 A HN 0.444 nan 8.150 nan 0.000 0.447 168 L N -0.614 120.621 121.223 0.021 0.000 2.093 168 L HA -0.078 4.263 4.340 0.000 0.000 0.208 168 L C 2.892 179.778 176.870 0.027 0.000 1.085 168 L CA 1.736 56.585 54.840 0.014 0.000 0.755 168 L CB -0.674 41.388 42.059 0.005 0.000 0.904 168 L HN 0.391 nan 8.230 nan 0.000 0.435 169 A N -2.174 120.664 122.820 0.030 0.000 2.121 169 A HA -0.054 4.266 4.320 0.000 0.000 0.218 169 A C 1.651 179.261 177.584 0.043 0.000 1.154 169 A CA 1.252 53.307 52.037 0.029 0.000 0.679 169 A CB -0.622 18.391 19.000 0.022 0.000 0.795 169 A HN 0.364 nan 8.150 nan 0.000 0.458 170 T N 0.000 114.596 114.554 0.070 0.000 3.816 170 T HA 0.000 4.350 4.350 0.000 0.000 0.228 170 T CA 0.000 62.159 62.100 0.099 0.000 1.349 170 T CB 0.000 68.961 68.868 0.155 0.000 0.612 170 T HN 0.000 nan 8.240 nan 0.000 0.658