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 2cj7_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLVETTcKN TPNYQLcLKT LLSDKRSATG DITTLALIMV DAIKAKANQA DATA SEQUENCE AVTISKLRHS NPPAAWKGPL KNcAFSYKVI LTASLPEAIE ALTKGDPKFA DATA SEQUENCE EDGMVGSSGD AQEcEEYFXX XKSPFSALNI AVHELSDVGR AIVRNLL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.518 175.510 0.013 0.000 1.280 4 N CA 0.000 53.056 53.050 0.009 0.000 0.885 4 N CB 0.000 38.492 38.487 0.008 0.000 1.341 5 N N 1.854 120.564 118.700 0.016 0.000 2.365 5 N HA 0.059 4.800 4.740 0.001 0.000 0.257 5 N C 0.737 176.265 175.510 0.029 0.000 1.287 5 N CA -0.264 52.801 53.050 0.025 0.000 0.882 5 N CB 0.084 38.587 38.487 0.027 0.000 1.250 5 N HN 0.480 nan 8.380 nan 0.000 0.507 6 L N 0.441 121.677 121.223 0.021 0.000 2.079 6 L HA -0.071 4.270 4.340 0.001 0.000 0.210 6 L C 1.755 178.641 176.870 0.027 0.000 1.081 6 L CA 1.406 56.259 54.840 0.021 0.000 0.752 6 L CB -0.305 41.762 42.059 0.013 0.000 0.896 6 L HN 0.056 nan 8.230 nan 0.000 0.433 7 V N -0.529 119.399 119.914 0.023 0.000 2.295 7 V HA -0.292 3.828 4.120 0.001 0.000 0.246 7 V C 2.520 178.643 176.094 0.047 0.000 1.049 7 V CA 1.926 64.238 62.300 0.020 0.000 1.024 7 V CB -0.576 31.248 31.823 0.002 0.000 0.648 7 V HN 0.444 nan 8.190 nan 0.000 0.447 8 E N 0.658 120.903 120.200 0.075 0.000 2.038 8 E HA -0.201 4.150 4.350 0.001 0.000 0.195 8 E C 2.409 179.118 176.600 0.182 0.000 1.000 8 E CA 2.164 58.664 56.400 0.168 0.000 0.803 8 E CB -0.685 29.103 29.700 0.146 0.000 0.750 8 E HN 0.817 nan 8.360 nan 0.000 0.448 9 T N -2.145 112.465 114.554 0.093 0.000 2.821 9 T HA -0.124 4.227 4.350 0.001 0.000 0.267 9 T C 2.031 176.771 174.700 0.066 0.000 1.046 9 T CA 1.606 63.745 62.100 0.064 0.000 1.139 9 T CB -0.777 68.110 68.868 0.031 0.000 0.871 9 T HN 0.003 nan 8.240 nan 0.000 0.454 10 T N 1.412 116.001 114.554 0.059 0.000 2.635 10 T HA -0.155 4.196 4.350 0.001 0.000 0.267 10 T C 2.258 176.999 174.700 0.068 0.000 1.040 10 T CA 1.661 63.789 62.100 0.047 0.000 1.156 10 T CB -1.010 67.875 68.868 0.029 0.000 0.863 10 T HN 0.547 nan 8.240 nan 0.000 0.430 11 c N 1.488 120.150 118.600 0.103 0.000 2.425 11 c HA -0.003 4.567 4.570 0.001 0.000 0.277 11 c C 2.724 176.982 174.090 0.280 0.000 1.280 11 c CA 0.248 56.664 56.329 0.144 0.000 1.744 11 c CB -0.742 41.794 42.510 0.043 0.000 1.989 11 c HN 0.520 nan 8.230 nan 0.000 0.491 12 K N 0.862 121.428 120.400 0.277 0.000 2.152 12 K HA -0.078 4.243 4.320 0.001 0.000 0.206 12 K C 0.894 177.528 176.600 0.056 0.000 1.048 12 K CA 0.844 57.193 56.287 0.103 0.000 0.933 12 K CB -0.426 32.050 32.500 -0.040 0.000 0.721 12 K HN 0.581 nan 8.250 nan 0.000 0.447 13 N N 1.778 120.511 118.700 0.056 0.000 2.389 13 N HA -0.018 4.722 4.740 0.001 0.000 0.237 13 N C -0.077 175.450 175.510 0.030 0.000 1.148 13 N CA 0.215 53.282 53.050 0.029 0.000 0.854 13 N CB 0.545 39.044 38.487 0.020 0.000 1.115 13 N HN 0.285 nan 8.380 nan 0.000 0.492 14 T N -3.436 111.145 114.554 0.045 0.000 2.887 14 T HA 0.442 4.792 4.350 0.001 0.000 0.292 14 T C -2.281 172.438 174.700 0.031 0.000 1.087 14 T CA -1.496 60.622 62.100 0.031 0.000 1.009 14 T CB 2.282 71.167 68.868 0.028 0.000 1.203 14 T HN -0.249 nan 8.240 nan 0.000 0.518 15 P HA 0.209 nan 4.420 nan 0.000 0.242 15 P C -0.104 177.208 177.300 0.019 0.000 1.197 15 P CA 0.471 63.575 63.100 0.007 0.000 0.765 15 P CB 0.025 31.714 31.700 -0.017 0.000 0.936 16 N N -0.787 117.932 118.700 0.031 0.000 2.751 16 N HA 0.001 4.741 4.740 0.001 0.000 0.238 16 N C 0.093 175.638 175.510 0.059 0.000 1.351 16 N CA -0.499 52.574 53.050 0.038 0.000 0.751 16 N CB 0.081 38.567 38.487 -0.002 0.000 1.342 16 N HN -0.216 nan 8.380 nan 0.000 0.540 17 Y N 2.658 122.950 120.300 -0.013 0.000 2.081 17 Y HA -0.195 4.355 4.550 0.001 0.000 0.280 17 Y C 1.792 177.686 175.900 -0.009 0.000 1.163 17 Y CA 2.058 60.152 58.100 -0.011 0.000 1.135 17 Y CB 0.296 38.751 38.460 -0.008 0.000 0.970 17 Y HN 0.455 nan 8.280 nan 0.000 0.498 18 Q N -0.333 119.394 119.800 -0.122 0.000 2.119 18 Q HA -0.140 4.201 4.340 0.001 0.000 0.201 18 Q C 2.366 178.258 176.000 -0.180 0.000 0.972 18 Q CA 1.438 57.108 55.803 -0.222 0.000 0.847 18 Q CB -0.756 27.954 28.738 -0.047 0.000 0.903 18 Q HN 0.549 nan 8.270 nan 0.000 0.433 19 L N 0.450 121.613 121.223 -0.101 0.000 2.046 19 L HA -0.135 4.206 4.340 0.001 0.000 0.208 19 L C 2.496 179.308 176.870 -0.097 0.000 1.077 19 L CA 1.742 56.536 54.840 -0.078 0.000 0.747 19 L CB -1.060 40.972 42.059 -0.045 0.000 0.896 19 L HN 0.316 nan 8.230 nan 0.000 0.432 20 c N -0.812 117.722 118.600 -0.110 0.000 2.413 20 c HA -0.164 4.407 4.570 0.001 0.000 0.276 20 c C 2.766 176.771 174.090 -0.141 0.000 1.236 20 c CA 1.196 57.464 56.329 -0.102 0.000 1.735 20 c CB -1.169 41.297 42.510 -0.073 0.000 2.031 20 c HN 0.675 nan 8.230 nan 0.000 0.474 21 L N 2.338 123.408 121.223 -0.254 0.000 2.005 21 L HA -0.086 4.255 4.340 0.001 0.000 0.207 21 L C 2.733 179.506 176.870 -0.162 0.000 1.072 21 L CA 2.747 57.426 54.840 -0.268 0.000 0.744 21 L CB -0.971 40.782 42.059 -0.511 0.000 0.895 21 L HN 0.568 nan 8.230 nan 0.000 0.433 22 K N -2.168 118.143 120.400 -0.147 0.000 2.148 22 K HA -0.103 4.217 4.320 0.001 0.000 0.204 22 K C 1.656 178.216 176.600 -0.066 0.000 1.050 22 K CA 1.752 57.984 56.287 -0.091 0.000 0.942 22 K CB -0.789 31.665 32.500 -0.077 0.000 0.724 22 K HN 0.277 nan 8.250 nan 0.000 0.446 23 T N 2.158 116.671 114.554 -0.067 0.000 2.701 23 T HA -0.018 4.333 4.350 0.001 0.000 0.263 23 T C 1.889 176.564 174.700 -0.042 0.000 1.040 23 T CA 1.294 63.366 62.100 -0.047 0.000 1.147 23 T CB -0.202 68.640 68.868 -0.043 0.000 0.865 23 T HN 0.122 nan 8.240 nan 0.000 0.426 24 L N 0.563 121.757 121.223 -0.048 0.000 2.046 24 L HA -0.017 4.323 4.340 0.001 0.000 0.208 24 L C 2.462 179.313 176.870 -0.033 0.000 1.077 24 L CA 1.139 55.957 54.840 -0.037 0.000 0.747 24 L CB -0.646 41.391 42.059 -0.037 0.000 0.896 24 L HN 0.242 nan 8.230 nan 0.000 0.432 25 L N -0.890 120.309 121.223 -0.041 0.000 2.265 25 L HA -0.146 4.195 4.340 0.001 0.000 0.215 25 L C 2.454 179.309 176.870 -0.026 0.000 1.117 25 L CA 0.593 55.414 54.840 -0.032 0.000 0.782 25 L CB -0.423 41.613 42.059 -0.038 0.000 0.914 25 L HN 0.197 nan 8.230 nan 0.000 0.441 26 S N -1.478 114.205 115.700 -0.027 0.000 2.515 26 S HA -0.076 4.395 4.470 0.001 0.000 0.231 26 S C 0.699 175.288 174.600 -0.017 0.000 0.987 26 S CA 0.480 58.667 58.200 -0.022 0.000 0.936 26 S CB -0.233 62.953 63.200 -0.023 0.000 0.766 26 S HN 0.351 nan 8.310 nan 0.000 0.528 27 D N 0.997 121.387 120.400 -0.017 0.000 2.256 27 D HA 0.218 4.858 4.640 0.001 0.000 0.240 27 D C 0.429 176.722 176.300 -0.011 0.000 1.062 27 D CA -0.274 53.718 54.000 -0.013 0.000 0.832 27 D CB 1.003 41.796 40.800 -0.012 0.000 1.135 27 D HN -0.041 nan 8.370 nan 0.000 0.484 28 K N 2.225 122.620 120.400 -0.009 0.000 2.360 28 K HA -0.083 4.238 4.320 0.001 0.000 0.201 28 K C 1.567 178.164 176.600 -0.006 0.000 1.046 28 K CA 0.653 56.936 56.287 -0.008 0.000 0.945 28 K CB 0.311 32.807 32.500 -0.006 0.000 0.750 28 K HN 0.322 nan 8.250 nan 0.000 0.464 29 R N 0.459 120.956 120.500 -0.006 0.000 2.285 29 R HA -0.062 4.279 4.340 0.001 0.000 0.213 29 R C 2.218 178.515 176.300 -0.004 0.000 1.068 29 R CA 1.229 57.326 56.100 -0.005 0.000 1.004 29 R CB -0.143 30.155 30.300 -0.004 0.000 0.873 29 R HN 0.197 nan 8.270 nan 0.000 0.467 30 S N -0.013 115.683 115.700 -0.006 0.000 2.489 30 S HA 0.032 4.503 4.470 0.001 0.000 0.228 30 S C 2.077 176.675 174.600 -0.004 0.000 0.995 30 S CA 0.546 58.742 58.200 -0.006 0.000 0.934 30 S CB 0.236 63.430 63.200 -0.011 0.000 0.771 30 S HN 0.322 nan 8.310 nan 0.000 0.522 31 A N 2.132 124.950 122.820 -0.004 0.000 1.902 31 A HA -0.001 4.320 4.320 0.001 0.000 0.217 31 A C 2.411 179.995 177.584 -0.000 0.000 1.181 31 A CA 1.913 53.949 52.037 -0.002 0.000 0.623 31 A CB -1.026 17.973 19.000 -0.002 0.000 0.818 31 A HN 0.792 nan 8.150 nan 0.000 0.443 32 T N -4.199 110.355 114.554 -0.000 0.000 3.004 32 T HA 0.404 4.755 4.350 0.001 0.000 0.266 32 T C 0.920 175.621 174.700 0.001 0.000 0.986 32 T CA 0.497 62.597 62.100 0.001 0.000 0.902 32 T CB -0.154 68.715 68.868 0.001 0.000 1.118 32 T HN 0.533 nan 8.240 nan 0.000 0.522 33 G N 2.710 111.510 108.800 0.001 0.000 2.491 33 G HA2 0.419 4.380 3.960 0.001 0.000 0.238 33 G HA3 0.419 4.380 3.960 0.001 0.000 0.238 33 G C -0.107 174.795 174.900 0.003 0.000 1.277 33 G CA -0.256 44.844 45.100 0.001 0.000 0.851 33 G HN 0.545 nan 8.290 nan 0.000 0.573 34 D N 0.770 121.172 120.400 0.003 0.000 2.447 34 D HA 0.088 4.728 4.640 0.001 0.000 0.265 34 D C 1.595 177.898 176.300 0.005 0.000 1.250 34 D CA -0.817 53.186 54.000 0.004 0.000 1.046 34 D CB 0.583 41.386 40.800 0.005 0.000 1.095 34 D HN 0.221 nan 8.370 nan 0.000 0.555 35 I N -0.760 119.813 120.570 0.005 0.000 2.361 35 I HA -0.239 3.932 4.170 0.001 0.000 0.251 35 I C 2.079 178.199 176.117 0.005 0.000 1.133 35 I CA 1.216 62.520 61.300 0.006 0.000 1.413 35 I CB -0.412 37.592 38.000 0.006 0.000 1.073 35 I HN 0.413 nan 8.210 nan 0.000 0.424 36 T N 0.057 114.615 114.554 0.006 0.000 2.746 36 T HA -0.173 4.178 4.350 0.001 0.000 0.267 36 T C 1.925 176.628 174.700 0.006 0.000 1.039 36 T CA 2.058 64.163 62.100 0.008 0.000 1.142 36 T CB -0.344 68.530 68.868 0.009 0.000 0.866 36 T HN 0.362 nan 8.240 nan 0.000 0.444 37 T N 2.552 117.109 114.554 0.004 0.000 2.746 37 T HA 0.031 4.382 4.350 0.001 0.000 0.267 37 T C 1.989 176.689 174.700 0.001 0.000 1.039 37 T CA 0.859 62.960 62.100 0.002 0.000 1.142 37 T CB -0.468 68.401 68.868 0.002 0.000 0.866 37 T HN 0.267 nan 8.240 nan 0.000 0.444 38 L N 0.806 122.030 121.223 0.001 0.000 2.042 38 L HA -0.142 4.199 4.340 0.001 0.000 0.210 38 L C 3.101 179.970 176.870 -0.002 0.000 1.076 38 L CA 1.389 56.228 54.840 -0.002 0.000 0.749 38 L CB -0.837 41.222 42.059 -0.001 0.000 0.893 38 L HN 0.255 nan 8.230 nan 0.000 0.432 39 A N 0.337 123.157 122.820 0.001 0.000 1.883 39 A HA -0.181 4.140 4.320 0.001 0.000 0.217 39 A C 2.273 179.858 177.584 0.002 0.000 1.186 39 A CA 1.501 53.539 52.037 0.002 0.000 0.624 39 A CB -0.752 18.251 19.000 0.005 0.000 0.822 39 A HN 0.354 nan 8.150 nan 0.000 0.444 40 L N -0.587 120.638 121.223 0.004 0.000 2.042 40 L HA -0.217 4.124 4.340 0.001 0.000 0.210 40 L C 2.491 179.361 176.870 0.000 0.000 1.076 40 L CA 1.369 56.211 54.840 0.003 0.000 0.749 40 L CB -0.553 41.508 42.059 0.004 0.000 0.893 40 L HN 0.397 nan 8.230 nan 0.000 0.432 41 I N -1.011 119.557 120.570 -0.003 0.000 2.163 41 I HA -0.354 3.817 4.170 0.001 0.000 0.243 41 I C 2.597 178.710 176.117 -0.007 0.000 1.085 41 I CA 1.364 62.660 61.300 -0.006 0.000 1.347 41 I CB -0.193 37.802 38.000 -0.009 0.000 1.044 41 I HN 0.309 nan 8.210 nan 0.000 0.408 42 M N 0.493 120.089 119.600 -0.007 0.000 2.117 42 M HA -0.130 4.351 4.480 0.001 0.000 0.262 42 M C 2.113 178.411 176.300 -0.003 0.000 1.065 42 M CA 1.778 57.073 55.300 -0.008 0.000 1.114 42 M CB -0.321 32.273 32.600 -0.010 0.000 1.361 42 M HN -0.000 nan 8.290 nan 0.000 0.408 43 V N 0.431 120.346 119.914 0.001 0.000 2.295 43 V HA -0.293 3.828 4.120 0.001 0.000 0.246 43 V C 1.946 178.044 176.094 0.006 0.000 1.049 43 V CA 2.139 64.442 62.300 0.006 0.000 1.024 43 V CB -1.088 30.740 31.823 0.008 0.000 0.648 43 V HN 0.393 nan 8.190 nan 0.000 0.447 44 D N 0.347 120.748 120.400 0.003 0.000 2.144 44 D HA -0.112 4.529 4.640 0.001 0.000 0.199 44 D C 2.194 178.495 176.300 0.001 0.000 0.984 44 D CA 1.602 55.602 54.000 0.002 0.000 0.834 44 D CB -0.312 40.487 40.800 -0.002 0.000 0.955 44 D HN 0.452 nan 8.370 nan 0.000 0.465 45 A N 0.453 123.273 122.820 -0.001 0.000 1.930 45 A HA -0.104 4.217 4.320 0.001 0.000 0.217 45 A C 2.331 179.920 177.584 0.008 0.000 1.175 45 A CA 0.751 52.787 52.037 -0.001 0.000 0.627 45 A CB -0.621 18.375 19.000 -0.008 0.000 0.815 45 A HN 0.195 nan 8.150 nan 0.000 0.443 46 I N -0.356 120.222 120.570 0.014 0.000 2.163 46 I HA -0.297 3.873 4.170 0.001 0.000 0.243 46 I C 2.502 178.644 176.117 0.042 0.000 1.085 46 I CA 1.975 63.294 61.300 0.031 0.000 1.347 46 I CB -0.297 37.721 38.000 0.030 0.000 1.044 46 I HN 0.352 nan 8.210 nan 0.000 0.408 47 K N 1.350 121.768 120.400 0.029 0.000 2.063 47 K HA -0.230 4.091 4.320 0.001 0.000 0.208 47 K C 2.213 178.823 176.600 0.017 0.000 1.048 47 K CA 1.666 57.971 56.287 0.029 0.000 0.928 47 K CB -0.178 32.331 32.500 0.016 0.000 0.713 47 K HN 0.320 nan 8.250 nan 0.000 0.442 48 A N 1.420 124.243 122.820 0.006 0.000 1.908 48 A HA -0.173 4.148 4.320 0.001 0.000 0.218 48 A C 1.924 179.499 177.584 -0.014 0.000 1.181 48 A CA 1.590 53.623 52.037 -0.007 0.000 0.627 48 A CB -0.355 18.640 19.000 -0.009 0.000 0.818 48 A HN 0.201 nan 8.150 nan 0.000 0.445 49 K N -0.278 120.123 120.400 0.001 0.000 2.062 49 K HA 0.034 4.355 4.320 0.001 0.000 0.205 49 K C 2.273 178.858 176.600 -0.024 0.000 1.051 49 K CA 1.239 57.525 56.287 -0.003 0.000 0.941 49 K CB -0.729 31.788 32.500 0.029 0.000 0.719 49 K HN 0.442 nan 8.250 nan 0.000 0.440 50 A N 1.684 124.526 122.820 0.037 0.000 1.930 50 A HA -0.177 4.144 4.320 0.001 0.000 0.217 50 A C 1.962 179.497 177.584 -0.083 0.000 1.175 50 A CA 1.724 53.801 52.037 0.068 0.000 0.627 50 A CB -0.740 18.410 19.000 0.250 0.000 0.815 50 A HN 0.431 nan 8.150 nan 0.000 0.443 51 N N -0.718 117.953 118.700 -0.048 0.000 2.120 51 N HA -0.206 4.535 4.740 0.001 0.000 0.188 51 N C 2.048 177.480 175.510 -0.130 0.000 1.024 51 N CA 1.540 54.547 53.050 -0.070 0.000 0.852 51 N CB -0.171 38.291 38.487 -0.041 0.000 1.003 51 N HN 0.627 nan 8.380 nan 0.000 0.424 52 Q N 0.354 120.074 119.800 -0.133 0.000 2.050 52 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 52 Q C 2.268 178.111 176.000 -0.262 0.000 0.980 52 Q CA 1.418 57.129 55.803 -0.154 0.000 0.840 52 Q CB -0.104 28.571 28.738 -0.106 0.000 0.898 52 Q HN 0.402 nan 8.270 nan 0.000 0.424 53 A N 1.130 123.718 122.820 -0.387 0.000 1.883 53 A HA -0.194 4.126 4.320 0.001 0.000 0.217 53 A C 2.300 179.446 177.584 -0.729 0.000 1.186 53 A CA 1.783 53.410 52.037 -0.684 0.000 0.624 53 A CB -0.964 17.383 19.000 -1.088 0.000 0.822 53 A HN 0.419 nan 8.150 nan 0.000 0.444 54 A N -0.551 121.933 122.820 -0.559 0.000 1.877 54 A HA -0.017 4.304 4.320 0.001 0.000 0.216 54 A C 2.230 179.675 177.584 -0.231 0.000 1.186 54 A CA 1.952 53.798 52.037 -0.318 0.000 0.620 54 A CB -0.998 17.921 19.000 -0.135 0.000 0.822 54 A HN 0.494 nan 8.150 nan 0.000 0.443 55 V N -0.386 119.408 119.914 -0.201 0.000 2.358 55 V HA -0.210 3.911 4.120 0.001 0.000 0.246 55 V C 2.656 178.647 176.094 -0.172 0.000 1.047 55 V CA 2.357 64.568 62.300 -0.148 0.000 1.035 55 V CB -1.545 30.208 31.823 -0.117 0.000 0.658 55 V HN 0.572 nan 8.190 nan 0.000 0.452 56 T N 0.640 115.047 114.554 -0.246 0.000 2.684 56 T HA -0.173 4.178 4.350 0.001 0.000 0.267 56 T C 1.853 176.393 174.700 -0.266 0.000 1.036 56 T CA 1.997 63.948 62.100 -0.249 0.000 1.148 56 T CB -0.353 68.323 68.868 -0.319 0.000 0.863 56 T HN 0.351 nan 8.240 nan 0.000 0.436 57 I N 1.142 121.459 120.570 -0.422 0.000 2.118 57 I HA -0.221 3.950 4.170 0.001 0.000 0.241 57 I C 2.722 178.800 176.117 -0.065 0.000 1.070 57 I CA 1.196 62.333 61.300 -0.271 0.000 1.327 57 I CB -0.409 37.426 38.000 -0.275 0.000 1.034 57 I HN 0.175 nan 8.210 nan 0.000 0.405 58 S N 0.327 115.989 115.700 -0.064 0.000 2.383 58 S HA -0.199 4.272 4.470 0.001 0.000 0.229 58 S C 1.928 176.555 174.600 0.045 0.000 1.030 58 S CA 1.300 59.502 58.200 0.005 0.000 1.002 58 S CB -0.226 62.965 63.200 -0.016 0.000 0.829 58 S HN 0.373 nan 8.310 nan 0.000 0.467 59 K N 0.957 121.361 120.400 0.005 0.000 2.026 59 K HA 0.003 4.323 4.320 0.001 0.000 0.208 59 K C 2.034 178.706 176.600 0.120 0.000 1.048 59 K CA 1.040 57.353 56.287 0.042 0.000 0.929 59 K CB -0.390 32.108 32.500 -0.002 0.000 0.713 59 K HN 0.275 nan 8.250 nan 0.000 0.439 60 L N 0.643 121.936 121.223 0.116 0.000 2.042 60 L HA -0.210 4.131 4.340 0.001 0.000 0.210 60 L C 2.505 179.498 176.870 0.206 0.000 1.076 60 L CA 1.397 56.357 54.840 0.199 0.000 0.749 60 L CB -0.370 41.841 42.059 0.254 0.000 0.893 60 L HN 0.162 nan 8.230 nan 0.000 0.432 61 R N -1.430 119.174 120.500 0.173 0.000 2.096 61 R HA -0.175 4.166 4.340 0.001 0.000 0.235 61 R C 2.355 178.736 176.300 0.136 0.000 1.127 61 R CA 1.037 57.229 56.100 0.153 0.000 0.968 61 R CB -0.527 29.848 30.300 0.126 0.000 0.861 61 R HN 0.443 nan 8.270 nan 0.000 0.440 62 H N 0.598 119.703 119.070 0.058 0.000 2.423 62 H HA -0.045 4.512 4.556 0.001 0.000 0.297 62 H C 1.634 176.988 175.328 0.044 0.000 1.075 62 H CA 1.744 57.817 56.048 0.042 0.000 1.342 62 H CB 0.257 30.036 29.762 0.029 0.000 1.395 62 H HN 0.202 nan 8.280 nan 0.000 0.530 63 S N 0.312 116.081 115.700 0.114 0.000 2.607 63 S HA -0.050 4.421 4.470 0.001 0.000 0.224 63 S C 0.112 174.726 174.600 0.023 0.000 0.969 63 S CA 0.041 58.285 58.200 0.072 0.000 0.927 63 S CB -0.243 63.030 63.200 0.123 0.000 0.772 63 S HN 0.525 nan 8.310 nan 0.000 0.533 64 N N 1.989 120.697 118.700 0.014 0.000 2.531 64 N HA -0.067 4.673 4.740 0.001 0.000 0.279 64 N C -2.793 172.741 175.510 0.040 0.000 1.267 64 N CA 0.800 53.858 53.050 0.013 0.000 0.663 64 N CB -1.343 37.133 38.487 -0.018 0.000 0.886 64 N HN 0.457 nan 8.380 nan 0.000 0.544 65 P HA 0.392 nan 4.420 nan 0.000 0.276 65 P C -2.470 174.842 177.300 0.021 0.000 1.261 65 P CA -1.044 62.127 63.100 0.119 0.000 0.800 65 P CB 0.110 31.987 31.700 0.295 0.000 1.066 66 P HA 0.026 nan 4.420 nan 0.000 0.267 66 P C 0.801 178.067 177.300 -0.058 0.000 1.200 66 P CA 0.124 63.108 63.100 -0.193 0.000 0.772 66 P CB 0.076 31.474 31.700 -0.503 0.000 0.855 67 A N 3.393 126.188 122.820 -0.043 0.000 1.948 67 A HA -0.226 4.094 4.320 0.001 0.000 0.220 67 A C 2.169 179.780 177.584 0.045 0.000 1.177 67 A CA 2.318 54.358 52.037 0.006 0.000 0.636 67 A CB -1.653 17.342 19.000 -0.009 0.000 0.815 67 A HN 0.581 nan 8.150 nan 0.000 0.449 68 A N -1.912 120.930 122.820 0.037 0.000 1.986 68 A HA -0.174 4.147 4.320 0.001 0.000 0.220 68 A C 1.788 179.557 177.584 0.309 0.000 1.171 68 A CA 1.624 53.738 52.037 0.127 0.000 0.640 68 A CB -0.674 18.392 19.000 0.110 0.000 0.811 68 A HN 0.760 nan 8.150 nan 0.000 0.451 69 W N -0.154 121.179 121.300 0.056 0.000 3.077 69 W HA 0.229 4.890 4.660 0.001 0.000 0.266 69 W C 1.841 178.372 176.519 0.020 0.000 1.300 69 W CA -0.066 57.331 57.345 0.087 0.000 1.586 69 W CB -0.229 29.378 29.460 0.246 0.000 1.103 69 W HN 0.358 nan 8.180 nan 0.000 0.652 70 K N -0.143 120.383 120.400 0.210 0.000 2.026 70 K HA -0.085 4.236 4.320 0.001 0.000 0.208 70 K C 2.357 178.979 176.600 0.037 0.000 1.048 70 K CA 1.646 58.005 56.287 0.120 0.000 0.929 70 K CB -0.818 31.727 32.500 0.075 0.000 0.713 70 K HN 0.128 nan 8.250 nan 0.000 0.439 71 G N 1.984 110.771 108.800 -0.023 0.000 2.433 71 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 71 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 71 G C -1.022 173.761 174.900 -0.195 0.000 1.186 71 G CA 0.568 45.605 45.100 -0.105 0.000 0.779 71 G HN 0.212 nan 8.290 nan 0.000 0.543 72 P HA -0.068 nan 4.420 nan 0.000 0.215 72 P C 2.085 179.286 177.300 -0.165 0.000 1.157 72 P CA 0.766 63.589 63.100 -0.462 0.000 0.868 72 P CB -0.135 30.841 31.700 -1.207 0.000 0.788 73 L N -0.421 120.800 121.223 -0.002 0.000 2.046 73 L HA -0.199 4.141 4.340 0.001 0.000 0.208 73 L C 2.638 179.594 176.870 0.144 0.000 1.077 73 L CA 1.665 56.631 54.840 0.211 0.000 0.747 73 L CB -0.800 41.412 42.059 0.255 0.000 0.896 73 L HN -0.017 nan 8.230 nan 0.000 0.432 74 K N 0.396 120.833 120.400 0.061 0.000 2.057 74 K HA -0.191 4.130 4.320 0.001 0.000 0.207 74 K C 1.814 178.444 176.600 0.050 0.000 1.049 74 K CA 1.636 57.952 56.287 0.048 0.000 0.931 74 K CB -0.115 32.385 32.500 0.000 0.000 0.714 74 K HN 0.396 nan 8.250 nan 0.000 0.440 75 N N 0.100 118.765 118.700 -0.059 0.000 2.084 75 N HA -0.161 4.579 4.740 0.001 0.000 0.190 75 N C 1.952 177.589 175.510 0.212 0.000 1.030 75 N CA 1.452 54.436 53.050 -0.110 0.000 0.849 75 N CB -0.156 37.886 38.487 -0.741 0.000 1.012 75 N HN 0.292 nan 8.380 nan 0.000 0.423 76 c N 0.861 119.655 118.600 0.324 0.000 2.413 76 c HA -0.077 4.493 4.570 0.001 0.000 0.277 76 c C 2.959 177.295 174.090 0.410 0.000 1.265 76 c CA 0.641 57.266 56.329 0.493 0.000 1.752 76 c CB -1.209 41.698 42.510 0.662 0.000 1.998 76 c HN 0.476 nan 8.230 nan 0.000 0.489 77 A N -0.343 122.653 122.820 0.293 0.000 1.902 77 A HA -0.202 4.119 4.320 0.001 0.000 0.217 77 A C 1.935 179.659 177.584 0.235 0.000 1.181 77 A CA 1.722 53.894 52.037 0.226 0.000 0.623 77 A CB -0.816 18.278 19.000 0.158 0.000 0.818 77 A HN 0.555 nan 8.150 nan 0.000 0.443 78 F N 1.290 121.303 119.950 0.105 0.000 2.113 78 F HA -0.142 4.386 4.527 0.002 0.000 0.297 78 F C 2.602 178.446 175.800 0.073 0.000 1.103 78 F CA 1.803 59.848 58.000 0.074 0.000 1.248 78 F CB -0.363 38.664 39.000 0.044 0.000 0.999 78 F HN 0.205 nan 8.300 nan 0.000 0.475 79 S N -0.432 115.368 115.700 0.166 0.000 2.365 79 S HA -0.267 4.204 4.470 0.001 0.000 0.225 79 S C 1.803 176.249 174.600 -0.256 0.000 1.039 79 S CA 1.856 60.032 58.200 -0.041 0.000 1.033 79 S CB -0.842 62.359 63.200 0.002 0.000 0.887 79 S HN 0.484 nan 8.310 nan 0.000 0.447 80 Y N 1.483 121.785 120.300 0.003 0.000 2.314 80 Y HA 0.017 4.568 4.550 0.002 0.000 0.293 80 Y C 2.369 178.216 175.900 -0.089 0.000 1.129 80 Y CA 0.926 59.009 58.100 -0.029 0.000 1.201 80 Y CB -0.256 38.196 38.460 -0.014 0.000 0.999 80 Y HN 0.142 nan 8.280 nan 0.000 0.541 81 K N 0.002 120.385 120.400 -0.027 0.000 2.063 81 K HA -0.175 4.146 4.320 0.001 0.000 0.208 81 K C 1.894 178.369 176.600 -0.208 0.000 1.048 81 K CA 1.676 57.891 56.287 -0.119 0.000 0.928 81 K CB -0.305 32.090 32.500 -0.174 0.000 0.713 81 K HN 0.131 nan 8.250 nan 0.000 0.442 82 V N 1.426 121.124 119.914 -0.360 0.000 2.307 82 V HA -0.256 3.865 4.120 0.001 0.000 0.245 82 V C 2.271 178.270 176.094 -0.158 0.000 1.045 82 V CA 1.783 63.900 62.300 -0.305 0.000 1.024 82 V CB -0.326 31.272 31.823 -0.374 0.000 0.651 82 V HN 0.328 nan 8.190 nan 0.000 0.449 83 I N -0.452 120.032 120.570 -0.142 0.000 2.163 83 I HA -0.284 3.887 4.170 0.001 0.000 0.243 83 I C 2.248 178.351 176.117 -0.023 0.000 1.085 83 I CA 1.782 63.036 61.300 -0.077 0.000 1.347 83 I CB -0.236 37.708 38.000 -0.093 0.000 1.044 83 I HN 0.259 nan 8.210 nan 0.000 0.408 84 L N -0.645 120.575 121.223 -0.004 0.000 2.209 84 L HA -0.086 4.255 4.340 0.001 0.000 0.207 84 L C 2.311 179.173 176.870 -0.014 0.000 1.094 84 L CA 1.097 55.943 54.840 0.010 0.000 0.790 84 L CB -0.494 41.582 42.059 0.028 0.000 0.932 84 L HN 0.224 nan 8.230 nan 0.000 0.447 85 T N -1.090 113.442 114.554 -0.037 0.000 3.033 85 T HA 0.178 4.528 4.350 0.001 0.000 0.248 85 T C 1.703 176.381 174.700 -0.036 0.000 1.040 85 T CA 0.850 62.927 62.100 -0.037 0.000 1.133 85 T CB 0.360 69.197 68.868 -0.051 0.000 0.895 85 T HN 0.327 nan 8.240 nan 0.000 0.465 86 A N 1.172 123.964 122.820 -0.047 0.000 2.010 86 A HA 0.302 4.623 4.320 0.001 0.000 0.210 86 A C 2.422 179.993 177.584 -0.021 0.000 1.479 86 A CA 0.698 52.714 52.037 -0.035 0.000 0.748 86 A CB -0.623 18.351 19.000 -0.044 0.000 1.125 86 A HN 0.304 nan 8.150 nan 0.000 0.522 87 S N 0.715 116.400 115.700 -0.025 0.000 2.348 87 S HA -0.095 4.376 4.470 0.001 0.000 0.221 87 S C 1.896 176.498 174.600 0.002 0.000 1.033 87 S CA 1.666 59.860 58.200 -0.009 0.000 1.010 87 S CB -0.577 62.611 63.200 -0.020 0.000 0.891 87 S HN 0.419 nan 8.310 nan 0.000 0.442 88 L N 1.231 122.454 121.223 -0.000 0.000 2.072 88 L HA -0.015 4.326 4.340 0.001 0.000 0.205 88 L C -0.826 176.047 176.870 0.006 0.000 1.079 88 L CA 1.048 55.892 54.840 0.007 0.000 0.752 88 L CB -1.922 40.144 42.059 0.011 0.000 0.906 88 L HN 0.209 nan 8.230 nan 0.000 0.436 89 P HA -0.223 nan 4.420 nan 0.000 0.215 89 P C 1.439 178.738 177.300 -0.002 0.000 1.153 89 P CA 1.369 64.467 63.100 -0.004 0.000 0.853 89 P CB 0.041 31.735 31.700 -0.010 0.000 0.788 90 E N -0.182 120.019 120.200 0.001 0.000 2.070 90 E HA -0.261 4.090 4.350 0.001 0.000 0.197 90 E C 1.900 178.518 176.600 0.030 0.000 1.004 90 E CA 1.584 57.989 56.400 0.009 0.000 0.805 90 E CB -0.576 29.138 29.700 0.024 0.000 0.744 90 E HN 0.081 nan 8.360 nan 0.000 0.451 91 A N 1.051 123.892 122.820 0.035 0.000 1.877 91 A HA -0.157 4.164 4.320 0.001 0.000 0.216 91 A C 2.218 179.821 177.584 0.032 0.000 1.186 91 A CA 1.444 53.507 52.037 0.042 0.000 0.620 91 A CB -0.647 18.371 19.000 0.031 0.000 0.822 91 A HN 0.360 nan 8.150 nan 0.000 0.443 92 I N -0.637 119.944 120.570 0.018 0.000 2.163 92 I HA -0.286 3.885 4.170 0.001 0.000 0.243 92 I C 2.602 178.725 176.117 0.011 0.000 1.085 92 I CA 1.942 63.249 61.300 0.012 0.000 1.347 92 I CB -0.350 37.654 38.000 0.006 0.000 1.044 92 I HN 0.572 nan 8.210 nan 0.000 0.408 93 E N 1.236 121.440 120.200 0.006 0.000 2.051 93 E HA -0.253 4.098 4.350 0.001 0.000 0.192 93 E C 2.246 178.850 176.600 0.008 0.000 0.991 93 E CA 1.467 57.865 56.400 -0.004 0.000 0.799 93 E CB -0.058 29.628 29.700 -0.023 0.000 0.748 93 E HN 0.471 nan 8.360 nan 0.000 0.449 94 A N 0.919 123.757 122.820 0.031 0.000 1.877 94 A HA -0.143 4.178 4.320 0.001 0.000 0.216 94 A C 2.228 179.852 177.584 0.066 0.000 1.186 94 A CA 1.265 53.348 52.037 0.075 0.000 0.620 94 A CB -0.723 18.371 19.000 0.156 0.000 0.822 94 A HN 0.327 nan 8.150 nan 0.000 0.443 95 L N -0.108 121.144 121.223 0.049 0.000 2.046 95 L HA -0.182 4.159 4.340 0.001 0.000 0.208 95 L C 3.035 179.920 176.870 0.025 0.000 1.077 95 L CA 1.920 56.781 54.840 0.035 0.000 0.747 95 L CB -0.801 41.273 42.059 0.025 0.000 0.896 95 L HN 0.678 nan 8.230 nan 0.000 0.432 96 T N -3.283 111.282 114.554 0.019 0.000 2.904 96 T HA -0.130 4.221 4.350 0.001 0.000 0.267 96 T C 1.693 176.400 174.700 0.012 0.000 1.059 96 T CA 0.711 62.818 62.100 0.012 0.000 1.137 96 T CB -0.115 68.756 68.868 0.006 0.000 0.879 96 T HN 0.248 nan 8.240 nan 0.000 0.467 97 K N 0.786 121.195 120.400 0.015 0.000 2.404 97 K HA 0.327 4.648 4.320 0.001 0.000 0.194 97 K C 1.278 177.894 176.600 0.027 0.000 1.023 97 K CA 0.309 56.605 56.287 0.014 0.000 1.094 97 K CB 0.136 32.639 32.500 0.005 0.000 0.841 97 K HN 0.530 nan 8.250 nan 0.000 0.523 98 G N 2.608 111.429 108.800 0.034 0.000 2.198 98 G HA2 -0.210 3.751 3.960 0.001 0.000 0.257 98 G HA3 -0.210 3.751 3.960 0.001 0.000 0.257 98 G C -0.422 174.514 174.900 0.060 0.000 1.042 98 G CA 0.210 45.333 45.100 0.039 0.000 0.791 98 G HN 0.321 nan 8.290 nan 0.000 0.502 99 D N -0.048 120.408 120.400 0.093 0.000 2.634 99 D HA 0.348 4.989 4.640 0.001 0.000 0.318 99 D C -0.498 175.906 176.300 0.174 0.000 1.226 99 D CA -1.606 52.489 54.000 0.159 0.000 0.899 99 D CB 0.838 41.791 40.800 0.254 0.000 1.025 99 D HN 0.204 nan 8.370 nan 0.000 0.501 100 P HA -0.190 nan 4.420 nan 0.000 0.221 100 P C 1.313 178.627 177.300 0.023 0.000 1.145 100 P CA 0.834 63.968 63.100 0.056 0.000 0.795 100 P CB 0.160 31.875 31.700 0.025 0.000 0.775 101 K N -0.455 119.915 120.400 -0.050 0.000 2.152 101 K HA -0.137 4.184 4.320 0.001 0.000 0.206 101 K C 1.677 178.129 176.600 -0.247 0.000 1.048 101 K CA 1.269 57.443 56.287 -0.187 0.000 0.933 101 K CB -1.099 31.213 32.500 -0.314 0.000 0.721 101 K HN 0.052 nan 8.250 nan 0.000 0.447 102 F N 1.740 121.689 119.950 -0.001 0.000 2.365 102 F HA 0.041 4.569 4.527 0.001 0.000 0.300 102 F C 2.629 178.428 175.800 -0.003 0.000 1.090 102 F CA 0.892 58.892 58.000 -0.001 0.000 1.408 102 F CB -0.253 38.746 39.000 -0.001 0.000 1.060 102 F HN 0.161 nan 8.300 nan 0.000 0.534 103 A N -0.456 122.446 122.820 0.137 0.000 1.970 103 A HA -0.141 4.180 4.320 0.001 0.000 0.216 103 A C 2.196 179.804 177.584 0.039 0.000 1.170 103 A CA 1.245 53.329 52.037 0.078 0.000 0.645 103 A CB -0.634 18.401 19.000 0.057 0.000 0.816 103 A HN 0.377 nan 8.150 nan 0.000 0.447 104 E N 0.195 120.402 120.200 0.013 0.000 2.085 104 E HA -0.255 4.096 4.350 0.001 0.000 0.194 104 E C 1.163 177.762 176.600 -0.001 0.000 0.994 104 E CA 1.485 57.880 56.400 -0.008 0.000 0.801 104 E CB -0.134 29.545 29.700 -0.034 0.000 0.743 104 E HN 0.537 nan 8.360 nan 0.000 0.453 105 D N -0.337 120.065 120.400 0.004 0.000 2.123 105 D HA -0.152 4.489 4.640 0.001 0.000 0.196 105 D C 1.823 178.145 176.300 0.035 0.000 0.992 105 D CA 1.401 55.415 54.000 0.023 0.000 0.833 105 D CB -0.802 40.033 40.800 0.059 0.000 0.954 105 D HN 0.374 nan 8.370 nan 0.000 0.455 106 G N 0.272 109.100 108.800 0.047 0.000 2.432 106 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 106 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 106 G C 1.515 176.425 174.900 0.017 0.000 1.135 106 G CA 0.518 45.638 45.100 0.033 0.000 0.767 106 G HN 0.171 nan 8.290 nan 0.000 0.550 107 M N 0.198 119.806 119.600 0.014 0.000 2.334 107 M HA 0.077 4.558 4.480 0.001 0.000 0.266 107 M C 2.668 178.972 176.300 0.007 0.000 1.082 107 M CA 0.525 55.829 55.300 0.006 0.000 1.141 107 M CB -0.421 32.180 32.600 0.001 0.000 1.380 107 M HN 0.085 nan 8.290 nan 0.000 0.440 108 V N 0.873 120.792 119.914 0.008 0.000 2.332 108 V HA -0.198 3.922 4.120 0.001 0.000 0.248 108 V C 2.677 178.780 176.094 0.014 0.000 1.055 108 V CA 2.261 64.568 62.300 0.011 0.000 1.038 108 V CB -1.621 30.206 31.823 0.007 0.000 0.651 108 V HN 0.569 nan 8.190 nan 0.000 0.450 109 G N 0.148 108.954 108.800 0.010 0.000 2.414 109 G HA2 -0.268 3.693 3.960 0.001 0.000 0.215 109 G HA3 -0.268 3.693 3.960 0.001 0.000 0.215 109 G C 1.895 176.786 174.900 -0.014 0.000 1.188 109 G CA 1.325 46.426 45.100 0.001 0.000 0.783 109 G HN 0.636 nan 8.290 nan 0.000 0.537 110 S N 0.481 116.172 115.700 -0.014 0.000 2.382 110 S HA -0.156 4.315 4.470 0.001 0.000 0.228 110 S C 2.426 177.028 174.600 0.003 0.000 1.027 110 S CA 1.910 60.094 58.200 -0.026 0.000 0.991 110 S CB -0.636 62.558 63.200 -0.009 0.000 0.823 110 S HN 0.344 nan 8.310 nan 0.000 0.469 111 S N 1.755 117.477 115.700 0.038 0.000 2.356 111 S HA 0.006 4.476 4.470 0.001 0.000 0.223 111 S C 2.064 176.738 174.600 0.123 0.000 1.032 111 S CA 1.556 59.829 58.200 0.121 0.000 1.005 111 S CB -1.343 61.922 63.200 0.108 0.000 0.867 111 S HN 0.749 nan 8.310 nan 0.000 0.449 112 G N 0.643 109.471 108.800 0.047 0.000 2.402 112 G HA2 -0.145 3.816 3.960 0.001 0.000 0.216 112 G HA3 -0.145 3.816 3.960 0.001 0.000 0.216 112 G C 1.164 176.033 174.900 -0.051 0.000 1.162 112 G CA 1.030 46.129 45.100 -0.003 0.000 0.777 112 G HN 0.523 nan 8.290 nan 0.000 0.539 113 D N 0.982 121.344 120.400 -0.062 0.000 2.144 113 D HA 0.032 4.672 4.640 0.001 0.000 0.200 113 D C 2.789 178.991 176.300 -0.163 0.000 0.978 113 D CA 1.084 55.018 54.000 -0.111 0.000 0.833 113 D CB -0.427 40.290 40.800 -0.138 0.000 0.961 113 D HN 0.286 nan 8.370 nan 0.000 0.470 114 A N 0.714 123.455 122.820 -0.132 0.000 1.902 114 A HA -0.237 4.083 4.320 0.001 0.000 0.217 114 A C 2.094 179.651 177.584 -0.044 0.000 1.181 114 A CA 1.431 53.436 52.037 -0.052 0.000 0.623 114 A CB -0.560 18.492 19.000 0.087 0.000 0.818 114 A HN 0.214 nan 8.150 nan 0.000 0.443 115 Q N -0.724 119.012 119.800 -0.106 0.000 2.123 115 Q HA -0.158 4.182 4.340 0.001 0.000 0.199 115 Q C 1.991 177.864 176.000 -0.212 0.000 0.966 115 Q CA 1.347 57.038 55.803 -0.186 0.000 0.845 115 Q CB -0.158 28.424 28.738 -0.259 0.000 0.907 115 Q HN 0.757 nan 8.270 nan 0.000 0.439 116 E N 0.185 120.243 120.200 -0.236 0.000 2.058 116 E HA -0.238 4.113 4.350 0.001 0.000 0.194 116 E C 2.259 178.412 176.600 -0.745 0.000 0.997 116 E CA 1.272 57.422 56.400 -0.416 0.000 0.801 116 E CB -0.292 29.222 29.700 -0.310 0.000 0.746 116 E HN 0.371 nan 8.360 nan 0.000 0.450 117 c N 1.379 119.744 118.600 -0.392 0.000 2.413 117 c HA -0.177 4.394 4.570 0.001 0.000 0.277 117 c C 2.701 176.791 174.090 0.000 0.000 1.228 117 c CA 1.560 57.828 56.329 -0.102 0.000 1.731 117 c CB -0.692 41.974 42.510 0.260 0.000 2.042 117 c HN 0.437 nan 8.230 nan 0.000 0.468 118 E N 0.822 120.999 120.200 -0.039 0.000 2.085 118 E HA -0.225 4.126 4.350 0.001 0.000 0.194 118 E C 1.973 178.569 176.600 -0.008 0.000 0.994 118 E CA 2.099 58.470 56.400 -0.048 0.000 0.801 118 E CB -0.446 29.187 29.700 -0.112 0.000 0.743 118 E HN 0.781 nan 8.360 nan 0.000 0.453 119 E N -1.189 118.931 120.200 -0.133 0.000 2.268 119 E HA -0.176 4.175 4.350 0.001 0.000 0.195 119 E C 1.559 178.146 176.600 -0.021 0.000 0.995 119 E CA 0.693 57.029 56.400 -0.106 0.000 0.836 119 E CB -0.172 29.423 29.700 -0.175 0.000 0.763 119 E HN 0.414 nan 8.360 nan 0.000 0.491 120 Y N -0.219 120.095 120.300 0.024 0.000 2.333 120 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 120 Y C 0.949 176.730 175.900 -0.197 0.000 1.144 120 Y CA 0.375 58.416 58.100 -0.098 0.000 1.228 120 Y CB -0.579 37.777 38.460 -0.175 0.000 0.985 120 Y HN -0.076 nan 8.280 nan 0.000 0.542 126 S N 2.369 117.687 115.700 -0.637 0.000 2.600 126 S HA 0.542 5.013 4.470 0.001 0.000 0.265 126 S C -1.007 172.992 174.600 -1.002 0.000 1.325 126 S CA -0.198 57.163 58.200 -1.399 0.000 1.002 126 S CB 1.089 63.080 63.200 -2.015 0.000 0.921 126 S HN 0.564 nan 8.310 nan 0.000 0.554 127 P HA 0.044 nan 4.420 nan 0.000 0.234 127 P C 0.238 177.396 177.300 -0.237 0.000 1.167 127 P CA 0.825 63.629 63.100 -0.493 0.000 0.763 127 P CB -0.473 30.944 31.700 -0.471 0.000 0.835 128 F N -2.284 117.455 119.950 -0.351 0.000 2.810 128 F HA 0.419 4.946 4.527 0.001 0.000 0.353 128 F C 1.500 177.199 175.800 -0.170 0.000 1.227 128 F CA -0.568 57.305 58.000 -0.212 0.000 1.210 128 F CB -1.120 37.767 39.000 -0.188 0.000 1.039 128 F HN -0.267 nan 8.300 nan 0.000 0.509 129 S N 0.880 116.366 115.700 -0.357 0.000 2.380 129 S HA -0.332 4.139 4.470 0.001 0.000 0.229 129 S C 2.200 176.753 174.600 -0.079 0.000 1.043 129 S CA 1.399 59.451 58.200 -0.248 0.000 1.038 129 S CB -0.908 62.161 63.200 -0.219 0.000 0.872 129 S HN 0.586 nan 8.310 nan 0.000 0.456 130 A N 1.782 124.579 122.820 -0.038 0.000 1.933 130 A HA 0.115 4.435 4.320 0.001 0.000 0.218 130 A C 2.347 179.954 177.584 0.039 0.000 1.175 130 A CA 1.491 53.529 52.037 0.003 0.000 0.628 130 A CB -0.762 18.239 19.000 0.002 0.000 0.814 130 A HN 0.559 nan 8.150 nan 0.000 0.444 131 L N -0.913 120.354 121.223 0.073 0.000 2.072 131 L HA -0.163 4.177 4.340 0.001 0.000 0.205 131 L C 2.316 179.281 176.870 0.158 0.000 1.079 131 L CA 1.523 56.420 54.840 0.096 0.000 0.752 131 L CB -0.659 41.448 42.059 0.080 0.000 0.906 131 L HN 0.467 nan 8.230 nan 0.000 0.436 132 N N 0.335 119.158 118.700 0.205 0.000 2.104 132 N HA -0.194 4.547 4.740 0.001 0.000 0.190 132 N C 1.898 177.501 175.510 0.156 0.000 1.024 132 N CA 1.205 54.392 53.050 0.229 0.000 0.853 132 N CB -0.134 38.435 38.487 0.136 0.000 1.008 132 N HN 0.232 nan 8.380 nan 0.000 0.424 133 I N 1.013 121.640 120.570 0.095 0.000 2.226 133 I HA -0.271 3.900 4.170 0.001 0.000 0.245 133 I C 2.472 178.665 176.117 0.125 0.000 1.100 133 I CA 0.912 62.278 61.300 0.111 0.000 1.374 133 I CB -0.363 37.673 38.000 0.059 0.000 1.057 133 I HN 0.181 nan 8.210 nan 0.000 0.413 134 A N 0.431 123.305 122.820 0.090 0.000 1.877 134 A HA -0.155 4.166 4.320 0.001 0.000 0.216 134 A C 2.440 180.070 177.584 0.077 0.000 1.186 134 A CA 1.857 53.932 52.037 0.065 0.000 0.620 134 A CB -1.012 18.016 19.000 0.047 0.000 0.822 134 A HN 0.235 nan 8.150 nan 0.000 0.443 135 V N 0.143 120.133 119.914 0.126 0.000 2.287 135 V HA -0.319 3.802 4.120 0.001 0.000 0.248 135 V C 2.541 178.707 176.094 0.120 0.000 1.053 135 V CA 2.281 64.666 62.300 0.141 0.000 1.027 135 V CB -1.102 30.867 31.823 0.243 0.000 0.646 135 V HN 0.836 nan 8.190 nan 0.000 0.447 136 H N 0.436 119.534 119.070 0.047 0.000 2.321 136 H HA -0.177 4.380 4.556 0.002 0.000 0.300 136 H C 2.337 177.673 175.328 0.014 0.000 1.087 136 H CA 2.155 58.214 56.048 0.019 0.000 1.319 136 H CB 0.159 29.927 29.762 0.011 0.000 1.379 136 H HN 0.553 nan 8.280 nan 0.000 0.501 137 E N 0.487 120.584 120.200 -0.172 0.000 2.051 137 E HA -0.134 4.217 4.350 0.001 0.000 0.192 137 E C 2.685 179.201 176.600 -0.140 0.000 0.991 137 E CA 1.011 57.283 56.400 -0.214 0.000 0.799 137 E CB 0.039 29.700 29.700 -0.065 0.000 0.748 137 E HN 0.479 nan 8.360 nan 0.000 0.449 138 L N 0.778 121.961 121.223 -0.067 0.000 2.141 138 L HA -0.148 4.193 4.340 0.001 0.000 0.209 138 L C 2.543 179.385 176.870 -0.048 0.000 1.094 138 L CA 0.668 55.481 54.840 -0.044 0.000 0.763 138 L CB -0.269 41.783 42.059 -0.013 0.000 0.908 138 L HN 0.039 nan 8.230 nan 0.000 0.437 139 S N -0.318 115.351 115.700 -0.052 0.000 2.368 139 S HA -0.168 4.303 4.470 0.001 0.000 0.224 139 S C 1.505 176.065 174.600 -0.067 0.000 1.029 139 S CA 1.322 59.498 58.200 -0.040 0.000 0.988 139 S CB -0.207 62.985 63.200 -0.012 0.000 0.838 139 S HN 0.434 nan 8.310 nan 0.000 0.462 140 D N 0.927 121.246 120.400 -0.135 0.000 2.178 140 D HA -0.013 4.628 4.640 0.001 0.000 0.202 140 D C 1.979 178.233 176.300 -0.078 0.000 0.974 140 D CA 0.491 54.415 54.000 -0.126 0.000 0.841 140 D CB -0.409 40.256 40.800 -0.225 0.000 0.953 140 D HN 0.170 nan 8.370 nan 0.000 0.478 141 V N 0.849 120.718 119.914 -0.074 0.000 2.295 141 V HA -0.166 3.955 4.120 0.001 0.000 0.246 141 V C 2.518 178.595 176.094 -0.028 0.000 1.049 141 V CA 2.103 64.377 62.300 -0.043 0.000 1.024 141 V CB -0.960 30.839 31.823 -0.041 0.000 0.648 141 V HN 0.256 nan 8.190 nan 0.000 0.447 142 G N -0.408 108.375 108.800 -0.028 0.000 2.418 142 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 142 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 142 G C 1.713 176.605 174.900 -0.013 0.000 1.158 142 G CA 0.694 45.784 45.100 -0.016 0.000 0.771 142 G HN 0.436 nan 8.290 nan 0.000 0.545 143 R N 0.598 121.087 120.500 -0.018 0.000 2.103 143 R HA -0.062 4.278 4.340 0.001 0.000 0.242 143 R C 2.985 179.276 176.300 -0.014 0.000 1.142 143 R CA 1.421 57.511 56.100 -0.016 0.000 0.960 143 R CB -0.393 29.895 30.300 -0.019 0.000 0.858 143 R HN 0.359 nan 8.270 nan 0.000 0.439 144 A N 1.025 123.836 122.820 -0.015 0.000 1.898 144 A HA -0.104 4.217 4.320 0.001 0.000 0.216 144 A C 2.173 179.754 177.584 -0.005 0.000 1.181 144 A CA 1.089 53.121 52.037 -0.010 0.000 0.620 144 A CB -0.450 18.545 19.000 -0.008 0.000 0.819 144 A HN 0.183 nan 8.150 nan 0.000 0.442 145 I N -0.349 120.219 120.570 -0.004 0.000 2.151 145 I HA -0.256 3.915 4.170 0.001 0.000 0.243 145 I C 2.325 178.441 176.117 -0.001 0.000 1.080 145 I CA 1.369 62.669 61.300 -0.000 0.000 1.339 145 I CB -0.364 37.636 38.000 -0.001 0.000 1.039 145 I HN 0.155 nan 8.210 nan 0.000 0.409 146 V N 0.513 120.425 119.914 -0.003 0.000 2.407 146 V HA -0.269 3.852 4.120 0.001 0.000 0.248 146 V C 2.571 178.660 176.094 -0.007 0.000 1.055 146 V CA 1.770 64.068 62.300 -0.002 0.000 1.049 146 V CB -0.732 31.090 31.823 -0.002 0.000 0.662 146 V HN 0.367 nan 8.190 nan 0.000 0.455 147 R N 0.690 121.184 120.500 -0.010 0.000 2.127 147 R HA -0.143 4.198 4.340 0.001 0.000 0.238 147 R C 2.124 178.418 176.300 -0.009 0.000 1.134 147 R CA 1.450 57.541 56.100 -0.013 0.000 0.975 147 R CB -0.356 29.936 30.300 -0.014 0.000 0.865 147 R HN 0.588 nan 8.270 nan 0.000 0.447 148 N N 0.298 118.995 118.700 -0.004 0.000 2.192 148 N HA -0.194 4.547 4.740 0.001 0.000 0.188 148 N C 1.346 176.855 175.510 -0.002 0.000 1.013 148 N CA 1.269 54.318 53.050 -0.002 0.000 0.863 148 N CB -0.043 38.446 38.487 0.002 0.000 0.990 148 N HN 0.338 nan 8.380 nan 0.000 0.430 149 L N 0.536 121.758 121.223 -0.003 0.000 2.558 149 L HA 0.142 4.482 4.340 0.001 0.000 0.225 149 L C 1.023 177.891 176.870 -0.005 0.000 1.128 149 L CA 0.118 54.958 54.840 -0.001 0.000 0.868 149 L CB -0.023 42.038 42.059 0.003 0.000 1.006 149 L HN 0.008 nan 8.230 nan 0.000 0.454 150 L N 0.000 121.216 121.223 -0.011 0.000 2.949 150 L HA 0.000 4.341 4.340 0.001 0.000 0.249 150 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 150 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502