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 2o7t_1_A DATA FIRST_RESID 2 DATA SEQUENCE RADALKRREH IITTTCNLYR THHHDSLTXE NIAEQAGVGV ATLYRNFPDR DATA SEQUENCE FTLDXACAQY LFNVVISLQL QAISTFPTDP EGVWTSFNQL LFDRGLGSLV DATA SEQUENCE PALAPESLDD LPDEVSALRR TTEKNTTTLI NLAKQHGLVH HDIAPGTYIV DATA SEQUENCE GLITISRPPI TALATISENS HKALLGLYLS GLKHG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.007 0.000 0.893 2 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 A N 1.863 124.681 122.820 -0.004 0.000 1.927 3 A HA -0.279 4.041 4.320 -0.001 0.000 0.220 3 A C 1.571 179.153 177.584 -0.004 0.000 1.185 3 A CA 2.334 54.370 52.037 -0.002 0.000 0.639 3 A CB -0.493 18.506 19.000 -0.000 0.000 0.820 3 A HN 0.897 nan 8.150 nan 0.000 0.451 4 D N -0.128 120.267 120.400 -0.008 0.000 2.224 4 D HA 0.034 4.673 4.640 -0.001 0.000 0.205 4 D C 1.827 178.120 176.300 -0.012 0.000 0.965 4 D CA 1.235 55.228 54.000 -0.012 0.000 0.852 4 D CB -0.422 40.370 40.800 -0.014 0.000 0.947 4 D HN 0.423 nan 8.370 nan 0.000 0.494 5 A N 0.801 123.613 122.820 -0.014 0.000 1.929 5 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 5 A C 2.219 179.791 177.584 -0.019 0.000 1.176 5 A CA 0.803 52.828 52.037 -0.020 0.000 0.628 5 A CB -0.603 18.380 19.000 -0.027 0.000 0.816 5 A HN 0.256 nan 8.150 nan 0.000 0.444 6 L N 0.305 121.521 121.223 -0.012 0.000 2.093 6 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 6 L C 2.307 179.183 176.870 0.010 0.000 1.085 6 L CA 2.410 57.248 54.840 -0.003 0.000 0.755 6 L CB -0.648 41.413 42.059 0.003 0.000 0.904 6 L HN 0.187 nan 8.230 nan 0.000 0.435 7 K N -0.624 119.781 120.400 0.009 0.000 2.097 7 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 7 K C 2.295 178.915 176.600 0.033 0.000 1.050 7 K CA 1.470 57.767 56.287 0.015 0.000 0.938 7 K CB -0.639 31.861 32.500 0.000 0.000 0.718 7 K HN 0.498 nan 8.250 nan 0.000 0.442 8 R N 0.560 121.074 120.500 0.023 0.000 2.081 8 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 8 R C 2.602 178.954 176.300 0.086 0.000 1.131 8 R CA 1.765 57.894 56.100 0.047 0.000 0.960 8 R CB -0.202 30.108 30.300 0.016 0.000 0.856 8 R HN 0.257 nan 8.270 nan 0.000 0.436 9 R N 0.277 120.807 120.500 0.049 0.000 2.091 9 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 9 R C 1.980 178.348 176.300 0.114 0.000 1.136 9 R CA 2.028 58.176 56.100 0.080 0.000 0.959 9 R CB -0.040 30.257 30.300 -0.004 0.000 0.856 9 R HN 0.126 nan 8.270 nan 0.000 0.437 10 E N -0.960 119.268 120.200 0.046 0.000 2.106 10 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 10 E C 1.713 178.279 176.600 -0.057 0.000 0.984 10 E CA 1.492 57.871 56.400 -0.035 0.000 0.806 10 E CB -0.622 29.063 29.700 -0.025 0.000 0.750 10 E HN 0.673 nan 8.360 nan 0.000 0.458 11 H N -0.005 119.026 119.070 -0.066 0.000 2.423 11 H HA 0.070 4.626 4.556 -0.000 0.000 0.297 11 H C 1.942 177.223 175.328 -0.078 0.000 1.075 11 H CA 1.724 57.730 56.048 -0.071 0.000 1.342 11 H CB -0.265 29.472 29.762 -0.043 0.000 1.395 11 H HN 0.239 nan 8.280 nan 0.000 0.530 12 I N -0.211 120.319 120.570 -0.067 0.000 2.252 12 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 12 I C 2.117 178.087 176.117 -0.245 0.000 1.102 12 I CA 1.106 62.334 61.300 -0.121 0.000 1.385 12 I CB -0.177 37.885 38.000 0.102 0.000 1.064 12 I HN 0.301 nan 8.210 nan 0.000 0.414 13 I N 0.609 121.044 120.570 -0.225 0.000 2.179 13 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 13 I C 2.775 178.687 176.117 -0.341 0.000 1.088 13 I CA 2.084 63.190 61.300 -0.323 0.000 1.357 13 I CB -0.662 37.139 38.000 -0.332 0.000 1.051 13 I HN 0.385 nan 8.210 nan 0.000 0.409 14 T N -2.607 111.725 114.554 -0.370 0.000 2.821 14 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 14 T C 1.810 176.353 174.700 -0.262 0.000 1.046 14 T CA 1.732 63.657 62.100 -0.290 0.000 1.139 14 T CB -0.853 67.875 68.868 -0.234 0.000 0.871 14 T HN 0.218 nan 8.240 nan 0.000 0.454 15 T N 2.118 116.447 114.554 -0.375 0.000 2.746 15 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 15 T C 2.230 176.750 174.700 -0.300 0.000 1.039 15 T CA 1.908 63.793 62.100 -0.358 0.000 1.142 15 T CB -0.917 67.674 68.868 -0.460 0.000 0.866 15 T HN 0.524 nan 8.240 nan 0.000 0.444 16 T N 1.292 115.654 114.554 -0.319 0.000 2.708 16 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 16 T C 2.340 176.874 174.700 -0.277 0.000 1.037 16 T CA 1.214 63.091 62.100 -0.371 0.000 1.146 16 T CB -0.763 67.884 68.868 -0.368 0.000 0.865 16 T HN 0.438 nan 8.240 nan 0.000 0.435 17 C N 2.008 121.236 119.300 -0.119 0.000 2.413 17 C HA -0.084 4.376 4.460 -0.001 0.000 0.276 17 C C 2.803 177.794 174.990 0.003 0.000 1.236 17 C CA 0.450 59.481 59.018 0.022 0.000 1.735 17 C CB -1.292 26.465 27.740 0.028 0.000 2.031 17 C HN 0.560 nan 8.230 nan 0.000 0.474 18 N N 0.997 119.659 118.700 -0.064 0.000 2.120 18 N HA -0.060 4.680 4.740 -0.001 0.000 0.188 18 N C 1.628 177.111 175.510 -0.045 0.000 1.024 18 N CA 1.141 54.163 53.050 -0.047 0.000 0.852 18 N CB -0.602 37.843 38.487 -0.070 0.000 1.003 18 N HN 0.499 nan 8.380 nan 0.000 0.424 19 L N -0.260 120.868 121.223 -0.158 0.000 2.083 19 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 19 L C 1.960 178.796 176.870 -0.056 0.000 1.083 19 L CA 1.076 55.784 54.840 -0.220 0.000 0.752 19 L CB -0.493 41.278 42.059 -0.480 0.000 0.899 19 L HN 0.137 nan 8.230 nan 0.000 0.433 20 Y N 0.033 120.310 120.300 -0.039 0.000 2.403 20 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 20 Y C 2.583 178.542 175.900 0.100 0.000 1.143 20 Y CA 1.044 59.141 58.100 -0.005 0.000 1.257 20 Y CB -0.389 37.957 38.460 -0.190 0.000 0.984 20 Y HN 0.083 nan 8.280 nan 0.000 0.550 21 R N -1.239 119.369 120.500 0.182 0.000 2.210 21 R HA -0.008 4.332 4.340 -0.001 0.000 0.203 21 R C 1.913 178.254 176.300 0.068 0.000 1.010 21 R CA 1.518 57.681 56.100 0.105 0.000 1.008 21 R CB -0.104 30.220 30.300 0.039 0.000 0.923 21 R HN 0.388 nan 8.270 nan 0.000 0.469 22 T N -3.538 111.080 114.554 0.107 0.000 2.969 22 T HA 0.160 4.509 4.350 -0.001 0.000 0.250 22 T C 0.242 174.907 174.700 -0.058 0.000 1.021 22 T CA -0.126 62.001 62.100 0.045 0.000 1.003 22 T CB 0.141 69.076 68.868 0.112 0.000 1.040 22 T HN 0.010 nan 8.240 nan 0.000 0.492 23 H N 0.441 119.464 119.070 -0.078 0.000 2.670 23 H HA 0.558 5.114 4.556 -0.001 0.000 0.361 23 H C -0.697 174.579 175.328 -0.087 0.000 1.169 23 H CA -1.020 54.956 56.048 -0.120 0.000 1.198 23 H CB 0.640 30.369 29.762 -0.056 0.000 1.700 23 H HN 0.309 nan 8.280 nan 0.000 0.542 24 H N 0.907 120.027 119.070 0.083 0.000 3.070 24 H HA -0.039 4.517 4.556 -0.001 0.000 0.313 24 H C 0.725 176.131 175.328 0.130 0.000 0.997 24 H CA 0.541 56.589 56.048 -0.001 0.000 1.438 24 H CB 0.410 30.165 29.762 -0.012 0.000 1.455 24 H HN 0.768 nan 8.280 nan 0.000 0.575 25 H N 1.838 121.041 119.070 0.222 0.000 2.387 25 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 25 H C 1.463 176.898 175.328 0.179 0.000 1.090 25 H CA 1.181 57.371 56.048 0.236 0.000 1.332 25 H CB 0.281 30.156 29.762 0.189 0.000 1.386 25 H HN 0.792 nan 8.280 nan 0.000 0.516 26 D N 0.131 120.675 120.400 0.239 0.000 2.347 26 D HA -0.109 4.530 4.640 -0.001 0.000 0.215 26 D C 1.902 178.271 176.300 0.114 0.000 0.976 26 D CA 0.888 54.974 54.000 0.144 0.000 0.884 26 D CB -0.136 40.714 40.800 0.082 0.000 0.915 26 D HN 0.320 nan 8.370 nan 0.000 0.526 27 S N -0.323 115.462 115.700 0.142 0.000 2.527 27 S HA 0.070 4.539 4.470 -0.001 0.000 0.222 27 S C 0.749 175.399 174.600 0.085 0.000 0.985 27 S CA -0.433 57.836 58.200 0.116 0.000 0.921 27 S CB -0.549 62.758 63.200 0.178 0.000 0.772 27 S HN 0.216 nan 8.310 nan 0.000 0.529 28 L N 3.083 124.347 121.223 0.069 0.000 2.305 28 L HA 0.444 4.784 4.340 -0.001 0.000 0.281 28 L C 0.712 177.576 176.870 -0.009 0.000 1.085 28 L CA -0.446 54.387 54.840 -0.012 0.000 0.813 28 L CB 1.329 43.323 42.059 -0.108 0.000 1.157 28 L HN 0.290 nan 8.230 nan 0.000 0.436 32 N N 1.056 119.743 118.700 -0.021 0.000 2.120 32 N HA -0.015 4.724 4.740 -0.001 0.000 0.188 32 N C 1.735 177.186 175.510 -0.099 0.000 1.024 32 N CA 1.332 54.350 53.050 -0.053 0.000 0.852 32 N CB -0.017 38.429 38.487 -0.068 0.000 1.003 32 N HN 0.210 nan 8.380 nan 0.000 0.424 33 I N 0.688 121.183 120.570 -0.125 0.000 2.252 33 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 33 I C 2.247 178.298 176.117 -0.111 0.000 1.102 33 I CA 0.958 62.156 61.300 -0.169 0.000 1.385 33 I CB -0.292 37.581 38.000 -0.212 0.000 1.064 33 I HN 0.060 nan 8.210 nan 0.000 0.414 34 A N 0.447 123.230 122.820 -0.061 0.000 1.877 34 A HA -0.265 4.055 4.320 -0.001 0.000 0.216 34 A C 2.336 179.916 177.584 -0.008 0.000 1.186 34 A CA 2.209 54.237 52.037 -0.015 0.000 0.620 34 A CB -0.873 18.143 19.000 0.026 0.000 0.822 34 A HN 0.382 nan 8.150 nan 0.000 0.443 35 E N -0.416 119.775 120.200 -0.014 0.000 2.058 35 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 35 E C 2.259 178.849 176.600 -0.017 0.000 0.997 35 E CA 1.694 58.089 56.400 -0.008 0.000 0.801 35 E CB -0.508 29.187 29.700 -0.008 0.000 0.746 35 E HN 0.720 nan 8.360 nan 0.000 0.450 36 Q N -0.672 119.096 119.800 -0.053 0.000 2.167 36 Q HA 0.067 4.407 4.340 -0.001 0.000 0.202 36 Q C 2.299 178.280 176.000 -0.031 0.000 0.970 36 Q CA 1.429 57.193 55.803 -0.065 0.000 0.855 36 Q CB -0.485 28.165 28.738 -0.146 0.000 0.911 36 Q HN 0.577 nan 8.270 nan 0.000 0.438 37 A N -0.114 122.688 122.820 -0.030 0.000 2.206 37 A HA 0.229 4.548 4.320 -0.001 0.000 0.211 37 A C 1.539 179.234 177.584 0.185 0.000 1.158 37 A CA 1.020 53.091 52.037 0.057 0.000 0.761 37 A CB -0.350 18.645 19.000 -0.008 0.000 0.801 37 A HN 0.437 nan 8.150 nan 0.000 0.473 38 G N -1.043 107.807 108.800 0.083 0.000 2.153 38 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.252 38 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.252 38 G C 0.390 175.314 174.900 0.041 0.000 0.994 38 G CA 0.881 46.013 45.100 0.053 0.000 0.698 38 G HN 1.788 nan 8.290 nan 0.000 0.521 39 V N -2.255 117.690 119.914 0.052 0.000 2.994 39 V HA 1.008 5.128 4.120 -0.001 0.000 0.318 39 V C 0.947 177.066 176.094 0.040 0.000 1.085 39 V CA -0.288 62.039 62.300 0.045 0.000 0.998 39 V CB 1.671 33.531 31.823 0.061 0.000 1.063 39 V HN 1.218 nan 8.190 nan 0.000 0.447 40 G N 0.138 108.963 108.800 0.041 0.000 2.539 40 G HA2 0.425 4.385 3.960 -0.001 0.000 0.258 40 G HA3 0.425 4.385 3.960 -0.001 0.000 0.258 40 G C 0.716 175.661 174.900 0.076 0.000 1.202 40 G CA 0.034 45.163 45.100 0.048 0.000 0.851 40 G HN 1.021 nan 8.290 nan 0.000 0.556 41 V N 1.854 121.826 119.914 0.097 0.000 2.287 41 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 41 V C 3.263 179.498 176.094 0.236 0.000 1.053 41 V CA 2.564 64.971 62.300 0.178 0.000 1.027 41 V CB -1.147 30.779 31.823 0.171 0.000 0.646 41 V HN 0.842 nan 8.190 nan 0.000 0.447 42 A N -0.120 122.784 122.820 0.140 0.000 1.940 42 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 42 A C 2.397 180.047 177.584 0.111 0.000 1.176 42 A CA 2.545 54.652 52.037 0.117 0.000 0.631 42 A CB -0.976 18.055 19.000 0.051 0.000 0.814 42 A HN 0.528 nan 8.150 nan 0.000 0.446 43 T N 0.095 114.697 114.554 0.080 0.000 2.737 43 T HA -0.133 4.217 4.350 -0.001 0.000 0.265 43 T C 1.853 176.583 174.700 0.050 0.000 1.038 43 T CA 1.453 63.582 62.100 0.047 0.000 1.144 43 T CB -0.433 68.456 68.868 0.035 0.000 0.866 43 T HN 0.350 nan 8.240 nan 0.000 0.434 44 L N 0.275 121.549 121.223 0.084 0.000 1.990 44 L HA -0.127 4.212 4.340 -0.001 0.000 0.213 44 L C 2.107 179.013 176.870 0.060 0.000 1.072 44 L CA 1.855 56.743 54.840 0.081 0.000 0.755 44 L CB -0.854 41.226 42.059 0.034 0.000 0.889 44 L HN 0.266 nan 8.230 nan 0.000 0.432 45 Y N -0.551 119.785 120.300 0.060 0.000 2.352 45 Y HA -0.137 4.412 4.550 -0.001 0.000 0.292 45 Y C 2.813 178.712 175.900 -0.002 0.000 1.136 45 Y CA 1.542 59.673 58.100 0.052 0.000 1.227 45 Y CB -0.246 38.240 38.460 0.042 0.000 0.991 45 Y HN 0.219 nan 8.280 nan 0.000 0.545 46 R N 0.263 120.822 120.500 0.099 0.000 2.092 46 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 46 R C 1.848 178.077 176.300 -0.117 0.000 1.119 46 R CA 1.337 57.440 56.100 0.006 0.000 0.970 46 R CB -0.084 30.212 30.300 -0.007 0.000 0.864 46 R HN 0.313 nan 8.270 nan 0.000 0.440 47 N N -0.444 118.102 118.700 -0.257 0.000 2.171 47 N HA -0.089 4.650 4.740 -0.001 0.000 0.184 47 N C -0.478 174.469 175.510 -0.938 0.000 1.021 47 N CA 1.010 53.649 53.050 -0.686 0.000 0.854 47 N CB 0.233 38.120 38.487 -1.000 0.000 0.994 47 N HN 0.023 nan 8.380 nan 0.000 0.426 48 F N -0.163 119.768 119.950 -0.033 0.000 2.610 48 F HA 0.378 4.905 4.527 -0.001 0.000 0.355 48 F C -1.841 173.943 175.800 -0.026 0.000 1.140 48 F CA -2.191 55.777 58.000 -0.054 0.000 1.037 48 F CB 1.967 40.894 39.000 -0.121 0.000 1.287 48 F HN -0.178 nan 8.300 nan 0.000 0.457 49 P HA -0.059 nan 4.420 nan 0.000 0.222 49 P C -0.600 176.888 177.300 0.314 0.000 1.147 49 P CA 1.373 64.618 63.100 0.242 0.000 0.790 49 P CB 0.129 31.928 31.700 0.164 0.000 0.780 50 D N -5.244 115.283 120.400 0.212 0.000 2.665 50 D HA 0.192 4.832 4.640 -0.001 0.000 0.287 50 D C 0.669 177.031 176.300 0.104 0.000 1.266 50 D CA -0.863 53.260 54.000 0.205 0.000 0.830 50 D CB 0.334 41.266 40.800 0.219 0.000 1.356 50 D HN -0.421 nan 8.370 nan 0.000 0.437 51 R N -0.261 120.301 120.500 0.104 0.000 2.081 51 R HA 0.000 4.340 4.340 -0.001 0.000 0.235 51 R C 1.773 178.133 176.300 0.101 0.000 1.131 51 R CA 1.479 57.614 56.100 0.059 0.000 0.960 51 R CB -1.145 29.207 30.300 0.087 0.000 0.856 51 R HN 0.489 nan 8.270 nan 0.000 0.436 52 F N 0.742 120.706 119.950 0.023 0.000 2.126 52 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 52 F C 1.869 177.685 175.800 0.026 0.000 1.096 52 F CA 2.253 60.267 58.000 0.024 0.000 1.255 52 F CB -0.708 38.313 39.000 0.035 0.000 0.997 52 F HN 0.057 nan 8.300 nan 0.000 0.479 53 T N 1.208 115.804 114.554 0.071 0.000 2.746 53 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 53 T C 1.886 176.558 174.700 -0.046 0.000 1.039 53 T CA 1.466 63.580 62.100 0.022 0.000 1.142 53 T CB -0.662 68.308 68.868 0.170 0.000 0.866 53 T HN 0.285 nan 8.240 nan 0.000 0.444 54 L N 1.578 122.730 121.223 -0.117 0.000 2.017 54 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 54 L C 0.634 177.282 176.870 -0.369 0.000 1.073 54 L CA 1.655 56.203 54.840 -0.487 0.000 0.745 54 L CB -0.784 40.967 42.059 -0.514 0.000 0.894 54 L HN 0.058 nan 8.230 nan 0.000 0.432 58 C N 0.727 119.972 119.300 -0.092 0.000 2.453 58 C HA 0.222 4.682 4.460 -0.001 0.000 0.277 58 C C 3.141 178.147 174.990 0.027 0.000 1.262 58 C CA 1.622 60.623 59.018 -0.028 0.000 1.718 58 C CB -1.085 26.618 27.740 -0.060 0.000 2.031 58 C HN 0.768 nan 8.230 nan 0.000 0.480 59 A N 0.147 122.946 122.820 -0.034 0.000 1.892 59 A HA -0.321 3.999 4.320 -0.001 0.000 0.218 59 A C 2.142 179.802 177.584 0.127 0.000 1.188 59 A CA 2.253 54.273 52.037 -0.027 0.000 0.631 59 A CB -0.928 18.081 19.000 0.016 0.000 0.822 59 A HN 0.737 nan 8.150 nan 0.000 0.447 60 Q N -1.930 117.966 119.800 0.161 0.000 2.061 60 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 60 Q C 2.004 178.117 176.000 0.188 0.000 0.984 60 Q CA 2.262 58.184 55.803 0.199 0.000 0.846 60 Q CB -0.421 28.396 28.738 0.132 0.000 0.902 60 Q HN 0.761 nan 8.270 nan 0.000 0.421 61 Y N 0.797 121.125 120.300 0.047 0.000 2.128 61 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 61 Y C 1.753 177.663 175.900 0.017 0.000 1.154 61 Y CA 1.917 60.035 58.100 0.030 0.000 1.149 61 Y CB -0.335 38.125 38.460 0.001 0.000 0.976 61 Y HN 0.142 nan 8.280 nan 0.000 0.505 62 L N -1.453 119.691 121.223 -0.132 0.000 2.046 62 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 62 L C 2.256 178.986 176.870 -0.234 0.000 1.077 62 L CA 1.198 55.868 54.840 -0.285 0.000 0.747 62 L CB -0.720 41.198 42.059 -0.235 0.000 0.896 62 L HN 0.166 nan 8.230 nan 0.000 0.432 63 F N 0.511 120.402 119.950 -0.099 0.000 2.134 63 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 63 F C 2.503 178.259 175.800 -0.073 0.000 1.097 63 F CA 1.213 59.175 58.000 -0.062 0.000 1.264 63 F CB -0.645 38.337 39.000 -0.030 0.000 1.001 63 F HN 0.143 nan 8.300 nan 0.000 0.479 64 N N 0.292 119.043 118.700 0.085 0.000 2.104 64 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 64 N C 2.119 177.589 175.510 -0.067 0.000 1.024 64 N CA 1.511 54.564 53.050 0.005 0.000 0.853 64 N CB -0.718 37.765 38.487 -0.007 0.000 1.008 64 N HN 0.123 nan 8.380 nan 0.000 0.424 65 V N 0.912 120.700 119.914 -0.210 0.000 2.307 65 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 65 V C 2.509 178.563 176.094 -0.068 0.000 1.045 65 V CA 1.094 63.271 62.300 -0.205 0.000 1.024 65 V CB -0.570 31.026 31.823 -0.379 0.000 0.651 65 V HN 0.042 nan 8.190 nan 0.000 0.449 66 V N -0.003 119.885 119.914 -0.043 0.000 2.332 66 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 66 V C 2.217 178.395 176.094 0.139 0.000 1.055 66 V CA 2.311 64.645 62.300 0.056 0.000 1.038 66 V CB -0.561 31.302 31.823 0.067 0.000 0.651 66 V HN 0.449 nan 8.190 nan 0.000 0.450 67 I N 0.933 121.574 120.570 0.119 0.000 2.208 67 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 67 I C 2.710 178.882 176.117 0.092 0.000 1.097 67 I CA 1.845 63.212 61.300 0.112 0.000 1.363 67 I CB -0.473 37.580 38.000 0.088 0.000 1.051 67 I HN 0.513 nan 8.210 nan 0.000 0.413 68 S N 1.494 117.234 115.700 0.067 0.000 2.368 68 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 68 S C 1.987 176.645 174.600 0.097 0.000 1.030 68 S CA 1.022 59.259 58.200 0.061 0.000 0.999 68 S CB -0.926 62.294 63.200 0.033 0.000 0.844 68 S HN 0.427 nan 8.310 nan 0.000 0.459 69 L N 0.936 122.241 121.223 0.136 0.000 2.046 69 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 69 L C 3.122 180.173 176.870 0.301 0.000 1.077 69 L CA 1.600 56.581 54.840 0.235 0.000 0.747 69 L CB -0.980 41.241 42.059 0.270 0.000 0.896 69 L HN 0.400 nan 8.230 nan 0.000 0.432 70 Q N 0.273 120.239 119.800 0.275 0.000 2.050 70 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 70 Q C 2.416 178.434 176.000 0.030 0.000 0.980 70 Q CA 1.381 57.237 55.803 0.087 0.000 0.840 70 Q CB -0.178 28.625 28.738 0.108 0.000 0.898 70 Q HN 0.515 nan 8.270 nan 0.000 0.424 71 L N 0.353 121.613 121.223 0.061 0.000 2.093 71 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 71 L C 2.682 179.582 176.870 0.050 0.000 1.085 71 L CA 1.221 56.087 54.840 0.043 0.000 0.755 71 L CB -0.472 41.613 42.059 0.043 0.000 0.904 71 L HN 0.346 nan 8.230 nan 0.000 0.435 72 Q N 0.415 120.257 119.800 0.070 0.000 2.050 72 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 72 Q C 2.288 178.333 176.000 0.074 0.000 0.980 72 Q CA 1.900 57.745 55.803 0.071 0.000 0.840 72 Q CB -0.073 28.715 28.738 0.083 0.000 0.898 72 Q HN 0.476 nan 8.270 nan 0.000 0.424 73 A N 0.796 123.664 122.820 0.080 0.000 1.902 73 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 73 A C 2.028 179.696 177.584 0.139 0.000 1.181 73 A CA 1.352 53.439 52.037 0.083 0.000 0.623 73 A CB -0.671 18.300 19.000 -0.050 0.000 0.818 73 A HN 0.497 nan 8.150 nan 0.000 0.443 74 I N 0.711 121.317 120.570 0.059 0.000 2.163 74 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 74 I C 2.939 179.104 176.117 0.080 0.000 1.085 74 I CA 1.782 63.110 61.300 0.046 0.000 1.347 74 I CB -0.298 37.692 38.000 -0.016 0.000 1.044 74 I HN 0.521 nan 8.210 nan 0.000 0.408 75 S N -0.078 115.659 115.700 0.062 0.000 2.402 75 S HA -0.163 4.307 4.470 -0.001 0.000 0.229 75 S C 1.961 176.602 174.600 0.068 0.000 1.021 75 S CA 1.508 59.741 58.200 0.055 0.000 0.974 75 S CB -1.064 62.160 63.200 0.039 0.000 0.800 75 S HN 0.584 nan 8.310 nan 0.000 0.484 76 T N -1.903 112.696 114.554 0.074 0.000 3.054 76 T HA 0.194 4.543 4.350 -0.001 0.000 0.259 76 T C 1.369 176.096 174.700 0.046 0.000 1.092 76 T CA 0.144 62.271 62.100 0.045 0.000 1.121 76 T CB -0.740 68.141 68.868 0.022 0.000 0.912 76 T HN 0.227 nan 8.240 nan 0.000 0.489 77 F N 3.559 123.486 119.950 -0.038 0.000 2.063 77 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 77 F C -0.837 174.882 175.800 -0.135 0.000 1.109 77 F CA 1.270 59.226 58.000 -0.074 0.000 1.212 77 F CB -1.172 37.790 39.000 -0.064 0.000 0.973 77 F HN 0.182 nan 8.300 nan 0.000 0.480 78 P HA -0.140 nan 4.420 nan 0.000 0.218 78 P C 1.067 178.373 177.300 0.010 0.000 1.146 78 P CA 2.380 65.553 63.100 0.123 0.000 0.813 78 P CB -0.358 31.418 31.700 0.127 0.000 0.778 79 T N -6.293 108.249 114.554 -0.020 0.000 3.134 79 T HA 0.238 4.588 4.350 -0.001 0.000 0.260 79 T C 0.140 174.788 174.700 -0.086 0.000 1.027 79 T CA -0.154 61.923 62.100 -0.038 0.000 0.913 79 T CB -0.286 68.575 68.868 -0.012 0.000 1.046 79 T HN -0.130 nan 8.240 nan 0.000 0.553 80 D N 0.641 120.942 120.400 -0.164 0.000 3.595 80 D HA 0.255 4.895 4.640 -0.001 0.000 0.253 80 D C -2.408 173.672 176.300 -0.367 0.000 1.395 80 D CA -1.305 52.576 54.000 -0.199 0.000 0.820 80 D CB 0.890 41.606 40.800 -0.139 0.000 1.431 80 D HN -0.044 nan 8.370 nan 0.000 0.690 81 P HA -0.162 nan 4.420 nan 0.000 0.213 81 P C 1.345 178.315 177.300 -0.550 0.000 1.170 81 P CA 1.159 63.799 63.100 -0.767 0.000 0.902 81 P CB 0.389 31.748 31.700 -0.568 0.000 0.789 82 E N -0.633 119.424 120.200 -0.238 0.000 2.077 82 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 82 E C 2.209 178.770 176.600 -0.064 0.000 0.989 82 E CA 1.394 57.749 56.400 -0.075 0.000 0.800 82 E CB -0.930 28.751 29.700 -0.032 0.000 0.746 82 E HN 0.148 nan 8.360 nan 0.000 0.452 83 G N 0.365 109.092 108.800 -0.122 0.000 2.421 83 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 83 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 83 G C 1.649 176.486 174.900 -0.105 0.000 1.171 83 G CA 0.928 45.972 45.100 -0.093 0.000 0.775 83 G HN 0.228 nan 8.290 nan 0.000 0.543 84 V N 0.118 119.905 119.914 -0.212 0.000 2.295 84 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 84 V C 2.276 178.336 176.094 -0.056 0.000 1.049 84 V CA 1.738 63.925 62.300 -0.189 0.000 1.024 84 V CB -0.638 30.966 31.823 -0.365 0.000 0.648 84 V HN 0.645 nan 8.190 nan 0.000 0.447 85 W N 1.475 122.562 121.300 -0.355 0.000 2.335 85 W HA -0.287 4.372 4.660 -0.000 0.000 0.311 85 W C 2.599 179.168 176.519 0.083 0.000 1.213 85 W CA 2.620 59.934 57.345 -0.051 0.000 1.274 85 W CB -0.314 29.116 29.460 -0.049 0.000 1.148 85 W HN 0.516 nan 8.180 nan 0.000 0.498 86 T N -1.362 113.175 114.554 -0.029 0.000 2.737 86 T HA -0.222 4.128 4.350 -0.001 0.000 0.265 86 T C 2.139 176.777 174.700 -0.104 0.000 1.038 86 T CA 2.212 64.237 62.100 -0.124 0.000 1.144 86 T CB -1.103 67.742 68.868 -0.039 0.000 0.866 86 T HN 0.211 nan 8.240 nan 0.000 0.434 87 S N 1.184 116.861 115.700 -0.039 0.000 2.399 87 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 87 S C 1.812 176.413 174.600 0.001 0.000 1.022 87 S CA 0.888 59.077 58.200 -0.019 0.000 0.983 87 S CB -1.150 62.051 63.200 0.001 0.000 0.803 87 S HN 0.492 nan 8.310 nan 0.000 0.480 88 F N 3.490 123.382 119.950 -0.096 0.000 2.102 88 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 88 F C 2.190 177.925 175.800 -0.109 0.000 1.105 88 F CA 1.738 59.696 58.000 -0.070 0.000 1.239 88 F CB -0.607 38.380 39.000 -0.021 0.000 0.991 88 F HN 0.181 nan 8.300 nan 0.000 0.474 89 N N -0.051 118.482 118.700 -0.277 0.000 2.171 89 N HA -0.164 4.576 4.740 -0.001 0.000 0.184 89 N C 1.878 177.262 175.510 -0.209 0.000 1.021 89 N CA 0.972 53.829 53.050 -0.323 0.000 0.854 89 N CB -0.390 37.892 38.487 -0.341 0.000 0.994 89 N HN 0.400 nan 8.380 nan 0.000 0.426 90 Q N 1.016 120.717 119.800 -0.166 0.000 2.112 90 Q HA -0.128 4.212 4.340 -0.001 0.000 0.206 90 Q C 2.142 178.118 176.000 -0.040 0.000 0.987 90 Q CA 0.972 56.722 55.803 -0.087 0.000 0.858 90 Q CB -0.448 28.244 28.738 -0.077 0.000 0.905 90 Q HN 0.256 nan 8.270 nan 0.000 0.420 91 L N 0.361 121.516 121.223 -0.113 0.000 2.046 91 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 91 L C 2.242 179.025 176.870 -0.145 0.000 1.077 91 L CA 1.438 56.210 54.840 -0.113 0.000 0.747 91 L CB -0.699 41.285 42.059 -0.124 0.000 0.896 91 L HN 0.171 nan 8.230 nan 0.000 0.432 92 L N -2.139 118.932 121.223 -0.253 0.000 2.056 92 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 92 L C 2.430 179.236 176.870 -0.106 0.000 1.078 92 L CA 1.318 56.022 54.840 -0.225 0.000 0.749 92 L CB -0.676 41.183 42.059 -0.333 0.000 0.901 92 L HN 0.255 nan 8.230 nan 0.000 0.433 93 F N 1.403 121.236 119.950 -0.194 0.000 2.075 93 F HA -0.265 4.262 4.527 -0.001 0.000 0.297 93 F C 2.220 177.954 175.800 -0.109 0.000 1.113 93 F CA 1.892 59.803 58.000 -0.149 0.000 1.218 93 F CB -0.162 38.742 39.000 -0.160 0.000 0.984 93 F HN 0.115 nan 8.300 nan 0.000 0.472 94 D N -0.195 120.244 120.400 0.065 0.000 2.269 94 D HA -0.074 4.566 4.640 -0.001 0.000 0.208 94 D C 1.743 177.996 176.300 -0.078 0.000 0.963 94 D CA 0.736 54.733 54.000 -0.004 0.000 0.864 94 D CB -0.284 40.551 40.800 0.058 0.000 0.936 94 D HN 0.311 nan 8.370 nan 0.000 0.505 95 R N -0.057 120.390 120.500 -0.089 0.000 2.356 95 R HA 0.230 4.570 4.340 -0.001 0.000 0.234 95 R C 0.957 177.194 176.300 -0.106 0.000 0.929 95 R CA 0.273 56.323 56.100 -0.083 0.000 1.084 95 R CB 0.273 30.528 30.300 -0.076 0.000 1.105 95 R HN 0.125 nan 8.270 nan 0.000 0.515 96 G N 1.734 110.442 108.800 -0.153 0.000 2.137 96 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.237 96 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.237 96 G C 0.782 175.592 174.900 -0.150 0.000 1.002 96 G CA 0.340 45.349 45.100 -0.151 0.000 0.702 96 G HN 0.371 nan 8.290 nan 0.000 0.515 97 L N 0.756 121.880 121.223 -0.166 0.000 2.085 97 L HA -0.020 4.320 4.340 -0.001 0.000 0.218 97 L C 2.559 179.340 176.870 -0.147 0.000 1.080 97 L CA 3.588 58.331 54.840 -0.160 0.000 0.776 97 L CB -0.670 41.298 42.059 -0.151 0.000 0.891 97 L HN 0.503 nan 8.230 nan 0.000 0.437 98 G N -2.674 106.038 108.800 -0.147 0.000 2.534 98 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.217 98 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.217 98 G C 1.453 176.304 174.900 -0.081 0.000 1.128 98 G CA 0.729 45.760 45.100 -0.114 0.000 0.784 98 G HN 0.503 nan 8.290 nan 0.000 0.542 99 S N -0.110 115.545 115.700 -0.075 0.000 2.468 99 S HA 0.176 4.646 4.470 -0.001 0.000 0.226 99 S C 2.163 176.708 174.600 -0.093 0.000 1.051 99 S CA -0.101 58.102 58.200 0.004 0.000 0.943 99 S CB -0.017 63.214 63.200 0.050 0.000 0.810 99 S HN 0.247 nan 8.310 nan 0.000 0.509 100 L N 1.268 122.397 121.223 -0.156 0.000 2.109 100 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 100 L C 2.265 178.953 176.870 -0.303 0.000 1.086 100 L CA 0.711 55.396 54.840 -0.259 0.000 0.760 100 L CB -0.623 41.319 42.059 -0.195 0.000 0.910 100 L HN 0.170 nan 8.230 nan 0.000 0.437 101 V N 0.470 120.252 119.914 -0.220 0.000 2.261 101 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 101 V C -0.199 175.789 176.094 -0.177 0.000 1.047 101 V CA 2.058 64.243 62.300 -0.192 0.000 1.015 101 V CB -1.724 30.015 31.823 -0.140 0.000 0.642 101 V HN 0.362 nan 8.190 nan 0.000 0.446 102 P HA -0.093 nan 4.420 nan 0.000 0.220 102 P C 1.537 178.724 177.300 -0.189 0.000 1.148 102 P CA 1.875 64.919 63.100 -0.094 0.000 0.803 102 P CB -0.121 31.577 31.700 -0.002 0.000 0.782 103 A N -0.349 122.203 122.820 -0.446 0.000 1.933 103 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 103 A C 2.148 179.312 177.584 -0.701 0.000 1.175 103 A CA 1.376 52.872 52.037 -0.903 0.000 0.628 103 A CB -1.288 16.708 19.000 -1.673 0.000 0.814 103 A HN 0.187 nan 8.150 nan 0.000 0.444 104 L N -1.513 119.400 121.223 -0.517 0.000 2.609 104 L HA 0.297 4.637 4.340 -0.001 0.000 0.230 104 L C 1.176 177.949 176.870 -0.162 0.000 1.087 104 L CA 0.028 54.659 54.840 -0.349 0.000 0.874 104 L CB -0.042 41.813 42.059 -0.340 0.000 1.114 104 L HN 0.297 nan 8.230 nan 0.000 0.488 105 A N 1.711 124.457 122.820 -0.124 0.000 2.440 105 A HA 0.489 4.809 4.320 -0.001 0.000 0.251 105 A C -2.064 175.529 177.584 0.015 0.000 1.089 105 A CA -0.882 51.135 52.037 -0.033 0.000 0.779 105 A CB -0.440 18.544 19.000 -0.027 0.000 1.022 105 A HN -0.034 nan 8.150 nan 0.000 0.492 106 P HA 0.476 nan 4.420 nan 0.000 0.277 106 P C 1.003 178.336 177.300 0.055 0.000 1.271 106 P CA 0.318 63.477 63.100 0.098 0.000 0.795 106 P CB 0.412 32.211 31.700 0.165 0.000 1.101 107 E N -0.391 119.834 120.200 0.042 0.000 2.160 107 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 107 E C 1.109 177.726 176.600 0.029 0.000 0.991 107 E CA 1.643 58.059 56.400 0.027 0.000 0.810 107 E CB -0.482 29.228 29.700 0.017 0.000 0.742 107 E HN 0.460 nan 8.360 nan 0.000 0.466 108 S N -1.779 113.943 115.700 0.036 0.000 2.526 108 S HA 0.538 5.007 4.470 -0.001 0.000 0.293 108 S C 0.718 175.350 174.600 0.053 0.000 1.092 108 S CA -0.543 57.679 58.200 0.037 0.000 0.980 108 S CB 1.197 64.414 63.200 0.029 0.000 1.048 108 S HN 0.324 nan 8.310 nan 0.000 0.483 109 L N 2.539 123.792 121.223 0.051 0.000 2.456 109 L HA -0.010 4.329 4.340 -0.001 0.000 0.224 109 L C 1.127 178.031 176.870 0.057 0.000 1.148 109 L CA 0.677 55.554 54.840 0.062 0.000 0.825 109 L CB -0.320 41.774 42.059 0.057 0.000 0.937 109 L HN 0.629 nan 8.230 nan 0.000 0.450 110 D N -0.065 120.363 120.400 0.047 0.000 2.310 110 D HA -0.141 4.499 4.640 -0.001 0.000 0.212 110 D C 1.410 177.744 176.300 0.056 0.000 0.965 110 D CA 0.877 54.902 54.000 0.041 0.000 0.879 110 D CB -0.082 40.735 40.800 0.029 0.000 0.921 110 D HN 0.324 nan 8.370 nan 0.000 0.510 111 D N 0.123 120.569 120.400 0.076 0.000 2.355 111 D HA 0.009 4.649 4.640 -0.001 0.000 0.218 111 D C 0.791 177.213 176.300 0.204 0.000 1.004 111 D CA 0.024 54.090 54.000 0.109 0.000 0.880 111 D CB 0.453 41.309 40.800 0.093 0.000 0.911 111 D HN 0.247 nan 8.370 nan 0.000 0.528 112 L N 2.323 123.638 121.223 0.154 0.000 2.453 112 L HA 0.121 4.460 4.340 -0.001 0.000 0.272 112 L C -1.872 175.073 176.870 0.125 0.000 1.182 112 L CA -1.459 53.467 54.840 0.143 0.000 0.858 112 L CB -0.104 42.005 42.059 0.084 0.000 1.120 112 L HN -0.250 nan 8.230 nan 0.000 0.474 113 P HA 0.026 nan 4.420 nan 0.000 0.270 113 P C -0.024 177.304 177.300 0.047 0.000 1.223 113 P CA -0.337 62.823 63.100 0.101 0.000 0.785 113 P CB 0.554 32.307 31.700 0.088 0.000 0.923 114 D N 0.429 120.851 120.400 0.038 0.000 2.158 114 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 114 D C 1.770 178.067 176.300 -0.006 0.000 0.995 114 D CA 1.743 55.751 54.000 0.013 0.000 0.846 114 D CB -0.477 40.333 40.800 0.016 0.000 0.941 114 D HN 0.533 nan 8.370 nan 0.000 0.456 115 E N 0.207 120.408 120.200 0.002 0.000 2.150 115 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 115 E C 2.370 178.947 176.600 -0.037 0.000 0.985 115 E CA 0.830 57.225 56.400 -0.009 0.000 0.814 115 E CB -1.187 28.520 29.700 0.012 0.000 0.752 115 E HN 0.307 nan 8.360 nan 0.000 0.466 116 V N 1.181 121.077 119.914 -0.030 0.000 2.453 116 V HA -0.144 3.976 4.120 -0.001 0.000 0.247 116 V C 2.757 178.731 176.094 -0.199 0.000 1.048 116 V CA 1.855 64.115 62.300 -0.066 0.000 1.049 116 V CB -0.698 31.140 31.823 0.024 0.000 0.672 116 V HN 0.533 nan 8.190 nan 0.000 0.457 117 S N 0.039 115.670 115.700 -0.114 0.000 2.382 117 S HA -0.179 4.291 4.470 -0.001 0.000 0.228 117 S C 2.148 176.651 174.600 -0.162 0.000 1.027 117 S CA 1.586 59.712 58.200 -0.124 0.000 0.991 117 S CB -0.289 62.883 63.200 -0.046 0.000 0.823 117 S HN 0.608 nan 8.310 nan 0.000 0.469 118 A N 1.401 124.144 122.820 -0.128 0.000 1.902 118 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 118 A C 2.171 179.647 177.584 -0.180 0.000 1.181 118 A CA 1.447 53.415 52.037 -0.115 0.000 0.623 118 A CB -0.812 18.146 19.000 -0.069 0.000 0.818 118 A HN 0.571 nan 8.150 nan 0.000 0.443 119 L N -1.067 119.997 121.223 -0.265 0.000 2.083 119 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 119 L C 2.785 179.284 176.870 -0.619 0.000 1.083 119 L CA 1.711 56.330 54.840 -0.369 0.000 0.752 119 L CB -0.481 41.370 42.059 -0.347 0.000 0.899 119 L HN 0.462 nan 8.230 nan 0.000 0.433 120 R N 0.418 120.399 120.500 -0.865 0.000 2.081 120 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 120 R C 2.485 178.648 176.300 -0.227 0.000 1.131 120 R CA 1.381 57.076 56.100 -0.675 0.000 0.960 120 R CB -0.063 29.981 30.300 -0.426 0.000 0.856 120 R HN 0.296 nan 8.270 nan 0.000 0.436 121 R N -0.676 119.721 120.500 -0.172 0.000 2.081 121 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 121 R C 2.243 178.515 176.300 -0.046 0.000 1.131 121 R CA 2.004 58.059 56.100 -0.075 0.000 0.960 121 R CB -0.445 29.819 30.300 -0.061 0.000 0.856 121 R HN 0.268 nan 8.270 nan 0.000 0.436 122 T N 0.299 114.815 114.554 -0.064 0.000 2.788 122 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 122 T C 1.803 176.514 174.700 0.018 0.000 1.044 122 T CA 1.804 63.891 62.100 -0.022 0.000 1.139 122 T CB -0.229 68.623 68.868 -0.027 0.000 0.867 122 T HN 0.332 nan 8.240 nan 0.000 0.454 123 T N 2.014 116.585 114.554 0.027 0.000 2.777 123 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 123 T C 1.933 176.709 174.700 0.125 0.000 1.040 123 T CA 1.033 63.206 62.100 0.122 0.000 1.141 123 T CB -0.193 68.819 68.868 0.239 0.000 0.868 123 T HN 0.540 nan 8.240 nan 0.000 0.444 124 E N 0.748 121.001 120.200 0.088 0.000 2.106 124 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 124 E C 2.448 179.092 176.600 0.073 0.000 0.984 124 E CA 0.868 57.324 56.400 0.093 0.000 0.806 124 E CB -0.079 29.662 29.700 0.068 0.000 0.750 124 E HN 0.236 nan 8.360 nan 0.000 0.458 125 K N 1.066 121.493 120.400 0.045 0.000 2.026 125 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 125 K C 1.746 178.364 176.600 0.029 0.000 1.048 125 K CA 1.435 57.739 56.287 0.028 0.000 0.929 125 K CB -0.507 32.001 32.500 0.012 0.000 0.713 125 K HN 0.153 nan 8.250 nan 0.000 0.439 126 N N 0.158 118.882 118.700 0.040 0.000 2.223 126 N HA -0.074 4.666 4.740 -0.001 0.000 0.185 126 N C 1.856 177.387 175.510 0.035 0.000 1.016 126 N CA 1.981 55.049 53.050 0.030 0.000 0.863 126 N CB -0.880 37.636 38.487 0.048 0.000 0.983 126 N HN 0.453 nan 8.380 nan 0.000 0.429 127 T N 0.257 114.869 114.554 0.097 0.000 2.746 127 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 127 T C 1.879 176.625 174.700 0.078 0.000 1.039 127 T CA 1.504 63.695 62.100 0.151 0.000 1.142 127 T CB -0.440 68.582 68.868 0.257 0.000 0.866 127 T HN 0.299 nan 8.240 nan 0.000 0.444 128 T N 1.865 116.450 114.554 0.050 0.000 2.746 128 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 128 T C 2.290 176.956 174.700 -0.057 0.000 1.039 128 T CA 1.681 63.783 62.100 0.005 0.000 1.142 128 T CB -0.692 68.182 68.868 0.010 0.000 0.866 128 T HN 0.420 nan 8.240 nan 0.000 0.444 129 T N 2.423 116.942 114.554 -0.059 0.000 2.684 129 T HA 0.013 4.363 4.350 -0.001 0.000 0.267 129 T C 1.998 176.584 174.700 -0.191 0.000 1.036 129 T CA 0.914 62.951 62.100 -0.106 0.000 1.148 129 T CB -0.490 68.331 68.868 -0.080 0.000 0.863 129 T HN 0.217 nan 8.240 nan 0.000 0.436 130 L N 0.337 121.454 121.223 -0.177 0.000 2.017 130 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 130 L C 2.549 179.201 176.870 -0.364 0.000 1.073 130 L CA 0.916 55.594 54.840 -0.270 0.000 0.745 130 L CB -0.468 41.502 42.059 -0.149 0.000 0.894 130 L HN 0.229 nan 8.230 nan 0.000 0.432 131 I N 0.207 120.622 120.570 -0.257 0.000 2.208 131 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 131 I C 2.177 178.069 176.117 -0.374 0.000 1.097 131 I CA 1.459 62.545 61.300 -0.357 0.000 1.363 131 I CB -1.249 36.626 38.000 -0.209 0.000 1.051 131 I HN 0.385 nan 8.210 nan 0.000 0.413 132 N N 0.922 119.457 118.700 -0.275 0.000 2.223 132 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 132 N C 1.994 177.310 175.510 -0.323 0.000 1.016 132 N CA 0.982 53.887 53.050 -0.241 0.000 0.863 132 N CB -0.387 38.004 38.487 -0.160 0.000 0.983 132 N HN 0.345 nan 8.380 nan 0.000 0.429 133 L N 0.383 121.331 121.223 -0.459 0.000 2.056 133 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 133 L C 2.355 178.885 176.870 -0.566 0.000 1.078 133 L CA 1.070 55.554 54.840 -0.595 0.000 0.749 133 L CB -0.427 40.980 42.059 -1.087 0.000 0.901 133 L HN 0.107 nan 8.230 nan 0.000 0.433 134 A N 0.087 122.474 122.820 -0.721 0.000 1.902 134 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 134 A C 2.312 179.606 177.584 -0.483 0.000 1.181 134 A CA 1.590 53.249 52.037 -0.630 0.000 0.623 134 A CB -0.318 17.936 19.000 -1.243 0.000 0.818 134 A HN 0.307 nan 8.150 nan 0.000 0.443 135 K N -0.657 119.445 120.400 -0.496 0.000 2.057 135 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 135 K C 2.372 178.716 176.600 -0.427 0.000 1.049 135 K CA 1.518 57.469 56.287 -0.560 0.000 0.931 135 K CB -0.182 32.003 32.500 -0.524 0.000 0.714 135 K HN 0.696 nan 8.250 nan 0.000 0.440 136 Q N 0.422 120.050 119.800 -0.287 0.000 2.135 136 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 136 Q C 1.163 176.955 176.000 -0.346 0.000 0.981 136 Q CA 1.393 57.032 55.803 -0.272 0.000 0.856 136 Q CB 0.120 28.654 28.738 -0.340 0.000 0.902 136 Q HN 0.473 nan 8.270 nan 0.000 0.425 137 H N -1.524 117.466 119.070 -0.133 0.000 2.524 137 H HA 0.178 4.734 4.556 -0.001 0.000 0.280 137 H C 0.773 176.029 175.328 -0.120 0.000 1.018 137 H CA 0.677 56.681 56.048 -0.073 0.000 1.165 137 H CB 0.686 30.471 29.762 0.037 0.000 1.411 137 H HN 0.546 nan 8.280 nan 0.000 0.569 138 G N 1.400 110.125 108.800 -0.126 0.000 2.179 138 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 138 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 138 G C 0.991 175.774 174.900 -0.196 0.000 1.010 138 G CA 0.510 45.511 45.100 -0.165 0.000 0.736 138 G HN 0.434 nan 8.290 nan 0.000 0.513 139 L N -1.304 119.763 121.223 -0.259 0.000 2.416 139 L HA 0.342 4.682 4.340 -0.001 0.000 0.216 139 L C 0.707 177.354 176.870 -0.373 0.000 1.098 139 L CA 0.380 55.029 54.840 -0.318 0.000 0.840 139 L CB 0.480 42.263 42.059 -0.460 0.000 0.981 139 L HN 0.148 nan 8.230 nan 0.000 0.462 140 V N -0.806 118.855 119.914 -0.423 0.000 2.577 140 V HA 0.241 4.361 4.120 -0.001 0.000 0.303 140 V C -0.276 175.644 176.094 -0.290 0.000 1.042 140 V CA -0.912 61.189 62.300 -0.331 0.000 0.872 140 V CB 1.855 33.418 31.823 -0.433 0.000 0.998 140 V HN 0.103 nan 8.190 nan 0.000 0.423 141 H N 4.086 123.021 119.070 -0.225 0.000 2.972 141 H HA 0.058 4.613 4.556 -0.001 0.000 0.343 141 H C 1.068 176.297 175.328 -0.165 0.000 1.054 141 H CA 0.653 56.600 56.048 -0.168 0.000 1.412 141 H CB 0.799 30.525 29.762 -0.060 0.000 1.385 141 H HN 0.712 nan 8.280 nan 0.000 0.600 142 H N 3.318 122.156 119.070 -0.386 0.000 2.489 142 H HA -0.115 4.441 4.556 -0.001 0.000 0.293 142 H C 0.831 176.158 175.328 -0.002 0.000 1.066 142 H CA 1.062 56.994 56.048 -0.194 0.000 1.305 142 H CB 0.369 29.979 29.762 -0.253 0.000 1.386 142 H HN 0.634 nan 8.280 nan 0.000 0.551 143 D N 0.564 121.168 120.400 0.340 0.000 2.317 143 D HA 0.030 4.669 4.640 -0.001 0.000 0.211 143 D C 0.733 177.131 176.300 0.164 0.000 0.966 143 D CA 0.210 54.363 54.000 0.255 0.000 0.876 143 D CB 0.205 41.173 40.800 0.280 0.000 0.927 143 D HN 0.290 nan 8.370 nan 0.000 0.519 144 I N 1.497 122.161 120.570 0.157 0.000 2.452 144 I HA 0.105 4.274 4.170 -0.001 0.000 0.287 144 I C 0.714 176.888 176.117 0.095 0.000 1.079 144 I CA -0.502 60.866 61.300 0.112 0.000 1.387 144 I CB 0.918 38.979 38.000 0.102 0.000 1.404 144 I HN -0.143 nan 8.210 nan 0.000 0.522 145 A N 8.665 131.550 122.820 0.108 0.000 2.371 145 A HA 0.368 4.687 4.320 -0.001 0.000 0.257 145 A C -1.544 176.128 177.584 0.146 0.000 1.089 145 A CA -1.181 50.918 52.037 0.103 0.000 0.794 145 A CB -0.033 19.024 19.000 0.094 0.000 1.029 145 A HN 0.555 nan 8.150 nan 0.000 0.488 146 P HA -0.139 nan 4.420 nan 0.000 0.216 146 P C 1.610 179.066 177.300 0.260 0.000 1.150 146 P CA 1.995 65.216 63.100 0.201 0.000 0.843 146 P CB 0.117 31.897 31.700 0.135 0.000 0.787 147 G N -1.363 107.542 108.800 0.175 0.000 2.422 147 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 147 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 147 G C 1.414 176.405 174.900 0.152 0.000 1.140 147 G CA 1.180 46.369 45.100 0.148 0.000 0.775 147 G HN 0.188 nan 8.290 nan 0.000 0.545 148 T N -0.023 114.635 114.554 0.173 0.000 2.777 148 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 148 T C 1.955 176.810 174.700 0.258 0.000 1.040 148 T CA 1.245 63.453 62.100 0.180 0.000 1.141 148 T CB -0.329 68.641 68.868 0.169 0.000 0.868 148 T HN 0.410 nan 8.240 nan 0.000 0.444 149 Y N 1.821 122.247 120.300 0.210 0.000 2.128 149 Y HA -0.120 4.429 4.550 -0.001 0.000 0.284 149 Y C 1.932 178.020 175.900 0.313 0.000 1.154 149 Y CA 0.925 59.208 58.100 0.304 0.000 1.149 149 Y CB -0.609 38.011 38.460 0.266 0.000 0.976 149 Y HN 0.167 nan 8.280 nan 0.000 0.505 150 I N -0.788 119.752 120.570 -0.050 0.000 2.142 150 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 150 I C 2.318 178.362 176.117 -0.121 0.000 1.078 150 I CA 1.442 62.641 61.300 -0.169 0.000 1.343 150 I CB -0.601 37.426 38.000 0.044 0.000 1.046 150 I HN 0.107 nan 8.210 nan 0.000 0.405 151 V N 0.994 120.895 119.914 -0.021 0.000 2.407 151 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 151 V C 2.525 178.573 176.094 -0.076 0.000 1.055 151 V CA 2.174 64.459 62.300 -0.025 0.000 1.049 151 V CB -1.395 30.439 31.823 0.019 0.000 0.662 151 V HN 0.601 nan 8.190 nan 0.000 0.455 152 G N -0.351 108.415 108.800 -0.056 0.000 2.404 152 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.215 152 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.215 152 G C 1.566 176.129 174.900 -0.563 0.000 1.174 152 G CA 1.032 45.999 45.100 -0.223 0.000 0.780 152 G HN 0.429 nan 8.290 nan 0.000 0.537 153 L N 0.728 121.706 121.223 -0.408 0.000 2.046 153 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 153 L C 2.691 179.432 176.870 -0.215 0.000 1.077 153 L CA 1.362 56.005 54.840 -0.328 0.000 0.747 153 L CB -0.350 41.533 42.059 -0.293 0.000 0.896 153 L HN 0.266 nan 8.230 nan 0.000 0.432 154 I N -1.412 119.049 120.570 -0.181 0.000 2.226 154 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 154 I C 2.174 178.225 176.117 -0.110 0.000 1.100 154 I CA 1.595 62.820 61.300 -0.124 0.000 1.374 154 I CB -0.555 37.386 38.000 -0.097 0.000 1.057 154 I HN 0.269 nan 8.210 nan 0.000 0.413 155 T N 1.651 116.126 114.554 -0.132 0.000 2.701 155 T HA -0.128 4.222 4.350 -0.001 0.000 0.263 155 T C 1.864 176.513 174.700 -0.085 0.000 1.040 155 T CA 1.797 63.835 62.100 -0.103 0.000 1.147 155 T CB -0.372 68.434 68.868 -0.104 0.000 0.865 155 T HN 0.474 nan 8.240 nan 0.000 0.426 156 I N 0.108 120.584 120.570 -0.156 0.000 2.614 156 I HA 0.006 4.175 4.170 -0.001 0.000 0.258 156 I C 2.032 178.260 176.117 0.185 0.000 1.189 156 I CA 1.068 62.344 61.300 -0.041 0.000 1.462 156 I CB -0.419 37.475 38.000 -0.177 0.000 1.092 156 I HN -0.028 nan 8.210 nan 0.000 0.442 157 S N 0.321 116.081 115.700 0.099 0.000 2.527 157 S HA 0.090 4.559 4.470 -0.001 0.000 0.222 157 S C 1.055 175.651 174.600 -0.008 0.000 0.985 157 S CA -0.147 58.050 58.200 -0.006 0.000 0.921 157 S CB -0.400 62.726 63.200 -0.123 0.000 0.772 157 S HN 0.414 nan 8.310 nan 0.000 0.529 158 R N 3.189 123.693 120.500 0.007 0.000 2.351 158 R HA 0.113 4.453 4.340 -0.001 0.000 0.318 158 R C -2.622 173.595 176.300 -0.138 0.000 1.055 158 R CA -1.572 54.492 56.100 -0.059 0.000 0.968 158 R CB 0.304 30.574 30.300 -0.050 0.000 0.974 158 R HN 0.081 nan 8.270 nan 0.000 0.439 159 P HA 0.105 nan 4.420 nan 0.000 0.270 159 P C -2.536 174.566 177.300 -0.329 0.000 1.223 159 P CA -1.075 61.729 63.100 -0.493 0.000 0.785 159 P CB -0.037 31.463 31.700 -0.332 0.000 0.923 160 P HA 0.179 nan 4.420 nan 0.000 0.272 160 P C 0.213 177.436 177.300 -0.128 0.000 1.240 160 P CA -0.328 62.665 63.100 -0.177 0.000 0.791 160 P CB 0.124 31.740 31.700 -0.140 0.000 0.978 161 I N -2.266 118.254 120.570 -0.083 0.000 2.993 161 I HA -0.022 4.148 4.170 -0.001 0.000 0.286 161 I C 1.021 177.104 176.117 -0.057 0.000 1.215 161 I CA -0.229 61.034 61.300 -0.062 0.000 1.393 161 I CB -0.531 37.444 38.000 -0.042 0.000 1.371 161 I HN 0.254 nan 8.210 nan 0.000 0.602 162 T N 3.792 118.322 114.554 -0.040 0.000 2.620 162 T HA -0.300 4.049 4.350 -0.001 0.000 0.267 162 T C 1.941 176.623 174.700 -0.031 0.000 1.044 162 T CA 2.299 64.379 62.100 -0.033 0.000 1.161 162 T CB -0.555 68.311 68.868 -0.003 0.000 0.862 162 T HN 0.847 nan 8.240 nan 0.000 0.438 163 A N 0.877 123.682 122.820 -0.024 0.000 1.997 163 A HA -0.057 4.263 4.320 -0.001 0.000 0.221 163 A C 2.118 179.690 177.584 -0.021 0.000 1.172 163 A CA 1.407 53.432 52.037 -0.020 0.000 0.645 163 A CB -0.754 18.236 19.000 -0.017 0.000 0.813 163 A HN 0.577 nan 8.150 nan 0.000 0.454 164 L N -1.324 119.882 121.223 -0.028 0.000 2.640 164 L HA 0.284 4.624 4.340 -0.001 0.000 0.230 164 L C 1.074 177.926 176.870 -0.030 0.000 1.123 164 L CA -0.107 54.719 54.840 -0.024 0.000 0.900 164 L CB -0.179 41.864 42.059 -0.025 0.000 1.146 164 L HN 0.349 nan 8.230 nan 0.000 0.484 165 A N 0.861 123.657 122.820 -0.041 0.000 2.388 165 A HA 0.495 4.814 4.320 -0.001 0.000 0.257 165 A C 0.479 178.049 177.584 -0.024 0.000 1.095 165 A CA -0.040 51.969 52.037 -0.046 0.000 0.791 165 A CB 0.169 19.130 19.000 -0.065 0.000 1.029 165 A HN 0.274 nan 8.150 nan 0.000 0.489 166 T N -1.114 113.434 114.554 -0.010 0.000 2.932 166 T HA 0.466 4.815 4.350 -0.001 0.000 0.289 166 T C 1.103 175.803 174.700 0.001 0.000 1.039 166 T CA -0.253 61.847 62.100 0.000 0.000 1.024 166 T CB 1.031 69.908 68.868 0.014 0.000 1.090 166 T HN 0.446 nan 8.240 nan 0.000 0.496 167 I N 1.480 122.049 120.570 -0.001 0.000 2.163 167 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 167 I C 3.177 179.300 176.117 0.010 0.000 1.085 167 I CA 2.077 63.377 61.300 -0.001 0.000 1.347 167 I CB -1.788 36.211 38.000 -0.003 0.000 1.044 167 I HN 1.019 nan 8.210 nan 0.000 0.408 168 S N -0.560 115.150 115.700 0.017 0.000 2.406 168 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 168 S C 1.126 175.754 174.600 0.048 0.000 1.020 168 S CA 1.015 59.232 58.200 0.027 0.000 0.965 168 S CB -0.261 62.955 63.200 0.026 0.000 0.798 168 S HN 0.648 nan 8.310 nan 0.000 0.488 169 E N 0.118 120.352 120.200 0.057 0.000 3.413 169 E HA -0.172 4.178 4.350 -0.001 0.000 0.300 169 E C 0.711 177.388 176.600 0.129 0.000 0.891 169 E CA 0.760 57.223 56.400 0.105 0.000 1.050 169 E CB -2.808 26.970 29.700 0.131 0.000 1.534 169 E HN 0.747 nan 8.360 nan 0.000 0.436 170 N N -0.106 118.642 118.700 0.080 0.000 2.069 170 N HA -0.089 4.650 4.740 -0.001 0.000 0.191 170 N C 1.861 177.414 175.510 0.072 0.000 1.031 170 N CA 1.748 54.836 53.050 0.063 0.000 0.852 170 N CB -0.529 37.981 38.487 0.038 0.000 1.018 170 N HN 0.431 nan 8.380 nan 0.000 0.423 171 S N 0.115 115.864 115.700 0.080 0.000 2.365 171 S HA -0.205 4.265 4.470 -0.001 0.000 0.225 171 S C 1.798 176.481 174.600 0.139 0.000 1.039 171 S CA 1.409 59.660 58.200 0.085 0.000 1.033 171 S CB -0.457 62.788 63.200 0.075 0.000 0.887 171 S HN 0.510 nan 8.310 nan 0.000 0.447 172 H N 1.805 120.919 119.070 0.073 0.000 2.321 172 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 172 H C 2.286 177.750 175.328 0.226 0.000 1.087 172 H CA 2.507 58.638 56.048 0.138 0.000 1.319 172 H CB -0.595 29.238 29.762 0.118 0.000 1.379 172 H HN 0.336 nan 8.280 nan 0.000 0.501 173 K N 0.599 121.062 120.400 0.106 0.000 2.147 173 K HA 0.149 4.468 4.320 -0.001 0.000 0.205 173 K C 2.468 178.963 176.600 -0.175 0.000 1.049 173 K CA 1.248 57.526 56.287 -0.016 0.000 0.936 173 K CB -1.200 31.333 32.500 0.055 0.000 0.722 173 K HN 0.582 nan 8.250 nan 0.000 0.446 174 A N 0.588 123.365 122.820 -0.071 0.000 2.019 174 A HA 0.062 4.382 4.320 -0.001 0.000 0.219 174 A C 2.289 179.813 177.584 -0.100 0.000 1.164 174 A CA 1.262 53.255 52.037 -0.073 0.000 0.644 174 A CB -0.339 18.652 19.000 -0.014 0.000 0.805 174 A HN 0.485 nan 8.150 nan 0.000 0.449 175 L N -0.981 120.182 121.223 -0.100 0.000 2.131 175 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 175 L C 2.424 179.205 176.870 -0.148 0.000 1.092 175 L CA 1.293 56.094 54.840 -0.065 0.000 0.759 175 L CB -0.192 41.882 42.059 0.025 0.000 0.903 175 L HN 0.508 nan 8.230 nan 0.000 0.435 176 L N -0.292 120.666 121.223 -0.442 0.000 2.027 176 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 176 L C 2.333 179.085 176.870 -0.197 0.000 1.074 176 L CA 2.121 56.664 54.840 -0.495 0.000 0.745 176 L CB -1.085 40.305 42.059 -1.116 0.000 0.898 176 L HN 0.149 nan 8.230 nan 0.000 0.433 177 G N -0.263 108.425 108.800 -0.187 0.000 2.440 177 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 177 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 177 G C 1.585 176.483 174.900 -0.003 0.000 1.154 177 G CA 1.227 46.279 45.100 -0.080 0.000 0.767 177 G HN 0.446 nan 8.290 nan 0.000 0.552 178 L N -1.119 120.112 121.223 0.013 0.000 2.093 178 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 178 L C 2.577 179.527 176.870 0.133 0.000 1.085 178 L CA 0.973 55.853 54.840 0.066 0.000 0.755 178 L CB -0.479 41.616 42.059 0.060 0.000 0.904 178 L HN 0.251 nan 8.230 nan 0.000 0.435 179 Y N 0.944 121.248 120.300 0.006 0.000 2.145 179 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 179 Y C 2.297 178.262 175.900 0.108 0.000 1.145 179 Y CA 1.383 59.513 58.100 0.050 0.000 1.148 179 Y CB -0.259 38.216 38.460 0.025 0.000 0.981 179 Y HN -0.008 nan 8.280 nan 0.000 0.507 180 L N -1.119 120.116 121.223 0.020 0.000 2.083 180 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 180 L C 2.762 179.666 176.870 0.058 0.000 1.083 180 L CA 1.572 56.426 54.840 0.024 0.000 0.752 180 L CB -0.892 41.209 42.059 0.070 0.000 0.899 180 L HN 0.212 nan 8.230 nan 0.000 0.433 181 S N 0.207 115.956 115.700 0.082 0.000 2.368 181 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 181 S C 2.029 176.743 174.600 0.190 0.000 1.030 181 S CA 1.413 59.706 58.200 0.154 0.000 0.999 181 S CB -0.394 62.904 63.200 0.163 0.000 0.844 181 S HN 0.508 nan 8.310 nan 0.000 0.459 182 G N 1.677 110.546 108.800 0.115 0.000 2.421 182 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.216 182 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.216 182 G C 1.435 176.357 174.900 0.036 0.000 1.171 182 G CA 0.898 46.055 45.100 0.095 0.000 0.775 182 G HN 0.516 nan 8.290 nan 0.000 0.543 183 L N 0.234 121.422 121.223 -0.060 0.000 2.081 183 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 183 L C 2.826 179.677 176.870 -0.031 0.000 1.080 183 L CA 1.816 56.617 54.840 -0.064 0.000 0.754 183 L CB -0.313 41.688 42.059 -0.098 0.000 0.893 183 L HN 0.278 nan 8.230 nan 0.000 0.433 184 K N -0.317 120.045 120.400 -0.062 0.000 2.031 184 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 184 K C 1.926 178.409 176.600 -0.195 0.000 1.049 184 K CA 1.447 57.624 56.287 -0.184 0.000 0.939 184 K CB -0.057 32.258 32.500 -0.309 0.000 0.717 184 K HN 0.369 nan 8.250 nan 0.000 0.438 185 H N -0.588 118.506 119.070 0.040 0.000 2.548 185 H HA 0.198 4.754 4.556 -0.001 0.000 0.268 185 H C 0.757 176.088 175.328 0.006 0.000 0.975 185 H CA 0.408 56.484 56.048 0.047 0.000 1.195 185 H CB 0.512 30.289 29.762 0.025 0.000 1.397 185 H HN 0.539 nan 8.280 nan 0.000 0.572 186 G N 0.000 108.823 108.800 0.038 0.000 5.446 186 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 186 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 186 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925