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 1eke_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIIGIDEAGR GPVLGPXVVC AFAIEKEREE ELKKLGVKDS KELTKNKRAY DATA SEQUENCE LKKLLENLGY VEKRILEAEE INQLXNSINL NDIEINAFSK VAKNLIEKLN DATA SEQUENCE IRDDEIEIYI DACSTNTKKF EDSFKDKIED IIKERNLNIK IIAEHKADAK DATA SEQUENCE YPVVSAASII AKAERDEIID YYKKIYGDIG SGYPSDPKTI KFLEDYFKKH DATA SEQUENCE KKLPDIARTH WKTCKRILDK SKQT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.167 176.117 0.084 0.000 1.063 2 I CA 0.000 61.337 61.300 0.062 0.000 1.566 2 I CB 0.000 38.023 38.000 0.039 0.000 1.214 3 I N 6.684 127.319 120.570 0.109 0.000 2.406 3 I HA 0.677 4.846 4.170 -0.001 0.000 0.290 3 I C -1.255 174.964 176.117 0.170 0.000 0.999 3 I CA -0.003 61.394 61.300 0.162 0.000 1.124 3 I CB 1.238 39.334 38.000 0.162 0.000 1.289 3 I HN 0.381 nan 8.210 nan 0.000 0.441 4 I N 6.926 127.620 120.570 0.206 0.000 2.465 4 I HA 0.679 4.849 4.170 -0.001 0.000 0.291 4 I C 0.344 176.610 176.117 0.250 0.000 1.014 4 I CA -0.767 60.648 61.300 0.192 0.000 1.093 4 I CB 1.998 40.082 38.000 0.140 0.000 1.267 4 I HN 0.794 nan 8.210 nan 0.000 0.431 5 G N 6.543 115.488 108.800 0.242 0.000 2.452 5 G HA2 0.822 4.781 3.960 -0.001 0.000 0.324 5 G HA3 0.822 4.781 3.960 -0.001 0.000 0.324 5 G C -0.973 174.015 174.900 0.146 0.000 1.214 5 G CA -0.451 44.781 45.100 0.219 0.000 0.947 5 G HN 0.480 nan 8.290 nan 0.000 0.478 6 I N 1.478 122.102 120.570 0.091 0.000 2.533 6 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 6 I C -1.132 174.939 176.117 -0.076 0.000 1.056 6 I CA -0.730 60.525 61.300 -0.076 0.000 1.057 6 I CB 2.601 40.485 38.000 -0.192 0.000 1.240 6 I HN 0.360 nan 8.210 nan 0.000 0.423 7 D N 3.874 124.158 120.400 -0.193 0.000 2.759 7 D HA 0.484 5.124 4.640 -0.001 0.000 0.321 7 D C -1.560 174.695 176.300 -0.075 0.000 1.267 7 D CA -0.187 53.809 54.000 -0.006 0.000 0.933 7 D CB 2.583 43.429 40.800 0.075 0.000 1.431 7 D HN 0.705 nan 8.370 nan 0.000 0.504 8 E N -0.628 119.650 120.200 0.130 0.000 2.446 8 E HA 0.803 5.152 4.350 -0.001 0.000 0.276 8 E C -1.585 175.081 176.600 0.110 0.000 0.969 8 E CA -1.208 55.270 56.400 0.130 0.000 0.800 8 E CB 1.982 31.866 29.700 0.306 0.000 1.341 8 E HN 0.360 nan 8.360 nan 0.000 0.460 9 A N -0.312 122.563 122.820 0.091 0.000 2.539 9 A HA 0.725 5.045 4.320 -0.001 0.000 0.296 9 A C 0.513 178.141 177.584 0.073 0.000 1.073 9 A CA -0.263 51.819 52.037 0.075 0.000 0.700 9 A CB 1.259 20.286 19.000 0.045 0.000 1.296 9 A HN 1.467 nan 8.150 nan 0.000 0.405 10 G N 0.434 109.277 108.800 0.073 0.000 2.143 10 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.249 10 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.249 10 G C 1.060 175.988 174.900 0.046 0.000 0.981 10 G CA 0.912 46.034 45.100 0.036 0.000 0.665 10 G HN 1.018 nan 8.290 nan 0.000 0.528 11 R N 0.312 120.888 120.500 0.125 0.000 2.127 11 R HA -0.031 4.309 4.340 -0.001 0.000 0.238 11 R C 2.697 179.178 176.300 0.301 0.000 1.134 11 R CA 2.340 58.563 56.100 0.205 0.000 0.975 11 R CB -0.629 29.779 30.300 0.180 0.000 0.865 11 R HN 0.482 nan 8.270 nan 0.000 0.447 12 G N 0.598 109.540 108.800 0.236 0.000 2.426 12 G HA2 0.015 3.975 3.960 -0.001 0.000 0.214 12 G HA3 0.015 3.975 3.960 -0.001 0.000 0.214 12 G C -1.743 173.149 174.900 -0.014 0.000 1.156 12 G CA -0.287 44.995 45.100 0.305 0.000 0.802 12 G HN 0.315 nan 8.290 nan 0.000 0.534 13 P HA 0.108 nan 4.420 nan 0.000 0.268 13 P C 1.023 177.886 177.300 -0.729 0.000 1.208 13 P CA 0.030 62.638 63.100 -0.820 0.000 0.777 13 P CB 1.304 32.615 31.700 -0.648 0.000 0.875 14 V N -0.569 119.011 119.914 -0.556 0.000 3.646 14 V HA 0.209 4.329 4.120 -0.001 0.000 0.277 14 V C 0.277 176.083 176.094 -0.479 0.000 1.274 14 V CA 0.575 62.540 62.300 -0.558 0.000 1.164 14 V CB -1.488 30.260 31.823 -0.125 0.000 0.926 14 V HN 0.334 nan 8.190 nan 0.000 0.442 15 L N -3.314 117.651 121.223 -0.431 0.000 2.600 15 L HA 1.095 5.434 4.340 -0.001 0.000 0.257 15 L C -0.029 176.717 176.870 -0.206 0.000 1.048 15 L CA -0.191 54.483 54.840 -0.276 0.000 0.869 15 L CB 0.805 42.776 42.059 -0.147 0.000 1.482 15 L HN 0.649 nan 8.230 nan 0.000 0.408 16 G N -0.388 108.370 108.800 -0.070 0.000 2.760 16 G HA2 0.072 4.031 3.960 -0.001 0.000 0.246 16 G HA3 0.072 4.031 3.960 -0.001 0.000 0.246 16 G C -3.076 171.831 174.900 0.012 0.000 1.359 16 G CA -0.244 44.926 45.100 0.117 0.000 0.861 16 G HN 0.801 nan 8.290 nan 0.000 0.541 20 V N 3.199 123.126 119.914 0.023 0.000 2.448 20 V HA 0.710 4.829 4.120 -0.001 0.000 0.295 20 V C -0.309 175.739 176.094 -0.077 0.000 1.025 20 V CA -0.406 61.868 62.300 -0.044 0.000 0.859 20 V CB 1.739 33.555 31.823 -0.012 0.000 0.988 20 V HN 1.093 nan 8.190 nan 0.000 0.431 21 C N 4.851 124.075 119.300 -0.126 0.000 2.626 21 C HA 0.928 5.388 4.460 -0.001 0.000 0.310 21 C C 0.067 175.014 174.990 -0.073 0.000 1.191 21 C CA -0.204 58.778 59.018 -0.059 0.000 1.517 21 C CB 0.765 28.505 27.740 0.001 0.000 2.102 21 C HN 1.112 nan 8.230 nan 0.000 0.479 22 A N 4.474 127.293 122.820 -0.002 0.000 2.318 22 A HA 0.789 5.109 4.320 -0.001 0.000 0.317 22 A C -1.235 176.430 177.584 0.135 0.000 1.159 22 A CA -0.325 51.737 52.037 0.042 0.000 0.799 22 A CB 0.686 19.704 19.000 0.030 0.000 1.194 22 A HN 1.067 nan 8.150 nan 0.000 0.479 23 F N 2.782 122.745 119.950 0.021 0.000 2.449 23 F HA 0.685 5.211 4.527 -0.001 0.000 0.342 23 F C 0.082 175.925 175.800 0.070 0.000 1.127 23 F CA -0.310 57.713 58.000 0.038 0.000 0.975 23 F CB 1.468 40.477 39.000 0.014 0.000 1.146 23 F HN 0.761 nan 8.300 nan 0.000 0.444 24 A N 7.481 130.078 122.820 -0.371 0.000 2.386 24 A HA 0.903 5.223 4.320 -0.001 0.000 0.311 24 A C -1.154 176.296 177.584 -0.223 0.000 1.068 24 A CA -0.616 51.340 52.037 -0.135 0.000 0.743 24 A CB 1.130 20.146 19.000 0.028 0.000 1.258 24 A HN 0.933 nan 8.150 nan 0.000 0.429 25 I N -2.112 118.436 120.570 -0.037 0.000 3.093 25 I HA 0.553 4.723 4.170 -0.001 0.000 0.308 25 I C -0.736 175.420 176.117 0.066 0.000 1.303 25 I CA -1.044 60.240 61.300 -0.026 0.000 0.975 25 I CB 1.721 39.701 38.000 -0.034 0.000 1.286 25 I HN 0.400 nan 8.210 nan 0.000 0.459 26 E N 2.501 122.739 120.200 0.063 0.000 2.384 26 E HA 0.033 4.382 4.350 -0.001 0.000 0.266 26 E C 0.332 176.966 176.600 0.056 0.000 1.012 26 E CA 0.080 56.520 56.400 0.066 0.000 0.901 26 E CB 1.425 31.158 29.700 0.055 0.000 0.967 26 E HN 0.613 nan 8.360 nan 0.000 0.435 27 K N 2.732 123.168 120.400 0.059 0.000 2.211 27 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 27 K C 0.928 177.555 176.600 0.044 0.000 1.047 27 K CA 1.036 57.357 56.287 0.057 0.000 0.935 27 K CB 0.327 32.863 32.500 0.059 0.000 0.728 27 K HN 0.271 nan 8.250 nan 0.000 0.452 28 E N 0.333 120.556 120.200 0.037 0.000 2.347 28 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 28 E C 1.125 177.740 176.600 0.025 0.000 1.008 28 E CA 0.796 57.213 56.400 0.029 0.000 0.852 28 E CB 0.081 29.796 29.700 0.025 0.000 0.783 28 E HN 0.317 nan 8.360 nan 0.000 0.505 29 R N 0.418 120.934 120.500 0.026 0.000 2.388 29 R HA 0.066 4.405 4.340 -0.001 0.000 0.247 29 R C 1.596 177.914 176.300 0.031 0.000 0.931 29 R CA -0.034 56.078 56.100 0.021 0.000 1.082 29 R CB 0.249 30.554 30.300 0.008 0.000 1.135 29 R HN 0.009 nan 8.270 nan 0.000 0.525 30 E N 1.899 122.120 120.200 0.035 0.000 2.085 30 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 30 E C 1.407 178.021 176.600 0.024 0.000 0.994 30 E CA 1.452 57.874 56.400 0.036 0.000 0.801 30 E CB 0.180 29.899 29.700 0.032 0.000 0.743 30 E HN 0.124 nan 8.360 nan 0.000 0.453 31 E N 0.353 120.563 120.200 0.018 0.000 2.153 31 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 31 E C 1.958 178.563 176.600 0.009 0.000 0.988 31 E CA 1.081 57.487 56.400 0.011 0.000 0.811 31 E CB -0.177 29.529 29.700 0.010 0.000 0.746 31 E HN 0.529 nan 8.360 nan 0.000 0.466 32 E N 0.455 120.663 120.200 0.012 0.000 2.077 32 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 32 E C 2.135 178.741 176.600 0.010 0.000 0.989 32 E CA 0.648 57.054 56.400 0.010 0.000 0.800 32 E CB -0.021 29.685 29.700 0.010 0.000 0.746 32 E HN 0.084 nan 8.360 nan 0.000 0.452 33 L N 1.361 122.598 121.223 0.023 0.000 2.056 33 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 33 L C 1.857 178.717 176.870 -0.016 0.000 1.078 33 L CA 1.824 56.673 54.840 0.016 0.000 0.749 33 L CB -0.228 41.863 42.059 0.052 0.000 0.901 33 L HN -0.035 nan 8.230 nan 0.000 0.433 34 K N -0.307 120.087 120.400 -0.010 0.000 2.057 34 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 34 K C 2.161 178.751 176.600 -0.016 0.000 1.049 34 K CA 1.592 57.868 56.287 -0.018 0.000 0.931 34 K CB -0.268 32.225 32.500 -0.011 0.000 0.714 34 K HN 0.301 nan 8.250 nan 0.000 0.440 35 K N 1.152 121.547 120.400 -0.008 0.000 2.209 35 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 35 K C 1.918 178.515 176.600 -0.005 0.000 1.048 35 K CA 0.732 57.017 56.287 -0.004 0.000 0.940 35 K CB -0.000 32.500 32.500 0.000 0.000 0.729 35 K HN -0.009 nan 8.250 nan 0.000 0.451 36 L N 0.446 121.660 121.223 -0.016 0.000 2.362 36 L HA 0.012 4.352 4.340 -0.001 0.000 0.219 36 L C 0.927 177.786 176.870 -0.019 0.000 1.134 36 L CA 1.757 56.582 54.840 -0.025 0.000 0.807 36 L CB -0.216 41.812 42.059 -0.052 0.000 0.927 36 L HN 0.508 nan 8.230 nan 0.000 0.447 37 G N -1.934 106.854 108.800 -0.020 0.000 2.149 37 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.235 37 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.235 37 G C 0.758 175.640 174.900 -0.031 0.000 1.018 37 G CA 0.283 45.374 45.100 -0.015 0.000 0.728 37 G HN 0.191 nan 8.290 nan 0.000 0.508 38 V N -0.388 119.492 119.914 -0.058 0.000 3.141 38 V HA 0.160 4.279 4.120 -0.001 0.000 0.265 38 V C 2.625 178.681 176.094 -0.063 0.000 1.126 38 V CA 2.733 64.985 62.300 -0.081 0.000 1.141 38 V CB -0.523 31.220 31.823 -0.134 0.000 0.743 38 V HN 0.928 nan 8.190 nan 0.000 0.492 39 K N 0.561 120.931 120.400 -0.050 0.000 3.077 39 K HA 0.348 4.667 4.320 -0.001 0.000 0.269 39 K C 0.261 176.840 176.600 -0.035 0.000 0.973 39 K CA 0.817 57.078 56.287 -0.045 0.000 1.162 39 K CB -1.831 30.646 32.500 -0.039 0.000 1.079 39 K HN 0.733 nan 8.250 nan 0.000 0.456 40 D N -0.487 119.892 120.400 -0.033 0.000 2.268 40 D HA 0.685 5.325 4.640 -0.001 0.000 0.249 40 D C 0.675 176.960 176.300 -0.026 0.000 1.008 40 D CA 0.039 54.025 54.000 -0.024 0.000 0.939 40 D CB 0.683 41.474 40.800 -0.015 0.000 1.170 40 D HN 0.754 nan 8.370 nan 0.000 0.468 41 S N -1.157 114.530 115.700 -0.021 0.000 2.587 41 S HA 0.512 4.981 4.470 -0.001 0.000 0.260 41 S C 1.454 176.043 174.600 -0.019 0.000 1.353 41 S CA 0.527 58.714 58.200 -0.021 0.000 0.995 41 S CB -0.148 63.041 63.200 -0.019 0.000 0.912 41 S HN 1.314 nan 8.310 nan 0.000 0.568 42 K N -0.143 120.246 120.400 -0.018 0.000 2.627 42 K HA 0.541 4.860 4.320 -0.001 0.000 0.212 42 K C 0.934 177.527 176.600 -0.013 0.000 1.041 42 K CA 0.901 57.179 56.287 -0.014 0.000 1.205 42 K CB -1.319 31.174 32.500 -0.012 0.000 0.936 42 K HN 0.973 nan 8.250 nan 0.000 0.489 43 E N 0.295 120.487 120.200 -0.013 0.000 2.451 43 E HA 0.364 4.714 4.350 -0.001 0.000 0.194 43 E C 0.524 177.119 176.600 -0.008 0.000 1.027 43 E CA -0.438 55.955 56.400 -0.013 0.000 0.914 43 E CB -0.611 29.080 29.700 -0.015 0.000 1.054 43 E HN 0.644 nan 8.360 nan 0.000 0.461 44 L N 2.006 123.226 121.223 -0.005 0.000 2.483 44 L HA 0.223 4.562 4.340 -0.001 0.000 0.275 44 L C 1.332 178.204 176.870 0.003 0.000 1.220 44 L CA 0.059 54.900 54.840 0.001 0.000 0.833 44 L CB 0.921 42.983 42.059 0.005 0.000 1.102 44 L HN 0.419 nan 8.230 nan 0.000 0.490 45 T N -1.430 113.127 114.554 0.005 0.000 2.874 45 T HA 0.227 4.576 4.350 -0.001 0.000 0.281 45 T C 1.026 175.732 174.700 0.011 0.000 0.994 45 T CA -0.998 61.105 62.100 0.004 0.000 1.015 45 T CB 1.381 70.249 68.868 0.000 0.000 1.028 45 T HN 0.409 nan 8.240 nan 0.000 0.523 46 K N 1.121 121.526 120.400 0.009 0.000 2.063 46 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 46 K C 2.031 178.644 176.600 0.021 0.000 1.048 46 K CA 1.301 57.596 56.287 0.012 0.000 0.928 46 K CB -0.726 31.778 32.500 0.006 0.000 0.713 46 K HN 0.546 nan 8.250 nan 0.000 0.442 47 N N 1.234 119.945 118.700 0.018 0.000 2.120 47 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 47 N C 1.757 177.302 175.510 0.058 0.000 1.024 47 N CA 1.093 54.160 53.050 0.028 0.000 0.852 47 N CB -0.177 38.314 38.487 0.008 0.000 1.003 47 N HN 0.109 nan 8.380 nan 0.000 0.424 48 K N 1.490 121.920 120.400 0.050 0.000 2.097 48 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 48 K C 2.012 178.681 176.600 0.115 0.000 1.050 48 K CA 0.929 57.271 56.287 0.090 0.000 0.938 48 K CB -0.088 32.443 32.500 0.051 0.000 0.718 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 R N -0.555 119.981 120.500 0.060 0.000 2.075 49 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 49 R C 2.050 178.370 176.300 0.034 0.000 1.126 49 R CA 1.284 57.403 56.100 0.033 0.000 0.963 49 R CB -0.320 29.990 30.300 0.016 0.000 0.858 49 R HN 0.276 nan 8.270 nan 0.000 0.435 50 A N -0.106 122.746 122.820 0.053 0.000 1.933 50 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 50 A C 1.942 179.571 177.584 0.075 0.000 1.175 50 A CA 1.304 53.373 52.037 0.052 0.000 0.628 50 A CB -0.747 18.287 19.000 0.057 0.000 0.814 50 A HN 0.580 nan 8.150 nan 0.000 0.444 51 Y N 0.462 120.757 120.300 -0.009 0.000 2.133 51 Y HA -0.115 4.435 4.550 -0.001 0.000 0.287 51 Y C 1.935 177.827 175.900 -0.013 0.000 1.134 51 Y CA 1.669 59.764 58.100 -0.009 0.000 1.133 51 Y CB -0.453 38.000 38.460 -0.011 0.000 0.987 51 Y HN 0.190 nan 8.280 nan 0.000 0.502 52 L N 0.634 121.775 121.223 -0.137 0.000 2.079 52 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 52 L C 2.676 179.422 176.870 -0.206 0.000 1.081 52 L CA 2.030 56.732 54.840 -0.231 0.000 0.752 52 L CB -0.644 41.369 42.059 -0.077 0.000 0.896 52 L HN 0.237 nan 8.230 nan 0.000 0.433 53 K N 0.763 121.091 120.400 -0.119 0.000 2.063 53 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 53 K C 2.105 178.650 176.600 -0.091 0.000 1.048 53 K CA 1.585 57.823 56.287 -0.081 0.000 0.928 53 K CB 0.030 32.508 32.500 -0.037 0.000 0.713 53 K HN 0.236 nan 8.250 nan 0.000 0.442 54 K N 0.535 120.860 120.400 -0.125 0.000 2.032 54 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 54 K C 2.200 178.714 176.600 -0.143 0.000 1.048 54 K CA 1.762 57.979 56.287 -0.116 0.000 0.927 54 K CB -0.195 32.236 32.500 -0.115 0.000 0.712 54 K HN 0.188 nan 8.250 nan 0.000 0.441 55 L N 0.733 121.806 121.223 -0.251 0.000 2.056 55 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 55 L C 2.402 179.215 176.870 -0.095 0.000 1.078 55 L CA 0.997 55.715 54.840 -0.203 0.000 0.749 55 L CB -0.549 41.328 42.059 -0.303 0.000 0.901 55 L HN 0.161 nan 8.230 nan 0.000 0.433 56 L N -0.229 120.941 121.223 -0.087 0.000 2.042 56 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 56 L C 2.572 179.554 176.870 0.187 0.000 1.076 56 L CA 1.380 56.230 54.840 0.017 0.000 0.749 56 L CB -0.496 41.495 42.059 -0.113 0.000 0.893 56 L HN 0.302 nan 8.230 nan 0.000 0.432 57 E N -0.398 119.855 120.200 0.088 0.000 2.204 57 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 57 E C 1.709 178.312 176.600 0.006 0.000 0.989 57 E CA 0.948 57.393 56.400 0.074 0.000 0.824 57 E CB -0.205 29.515 29.700 0.033 0.000 0.756 57 E HN 0.548 nan 8.360 nan 0.000 0.477 58 N N 0.286 118.978 118.700 -0.013 0.000 2.354 58 N HA -0.106 4.634 4.740 -0.001 0.000 0.179 58 N C 1.845 177.315 175.510 -0.067 0.000 1.021 58 N CA 0.054 53.078 53.050 -0.042 0.000 0.887 58 N CB 0.210 38.672 38.487 -0.042 0.000 0.974 58 N HN 0.030 nan 8.380 nan 0.000 0.437 59 L N 0.024 121.231 121.223 -0.027 0.000 2.127 59 L HA 0.329 4.669 4.340 -0.001 0.000 0.203 59 L C 0.964 177.731 176.870 -0.172 0.000 1.080 59 L CA 0.991 55.809 54.840 -0.038 0.000 0.768 59 L CB -0.430 41.672 42.059 0.071 0.000 0.924 59 L HN 0.043 nan 8.230 nan 0.000 0.444 60 G N -2.953 105.709 108.800 -0.231 0.000 3.108 60 G HA2 0.359 4.319 3.960 -0.001 0.000 0.268 60 G HA3 0.359 4.319 3.960 -0.001 0.000 0.268 60 G C -1.700 172.757 174.900 -0.739 0.000 1.361 60 G CA -0.566 44.087 45.100 -0.745 0.000 1.047 60 G HN 0.010 nan 8.290 nan 0.000 0.540 61 Y N -0.372 119.626 120.300 -0.504 0.000 2.341 61 Y HA 0.463 5.012 4.550 -0.001 0.000 0.340 61 Y C 0.119 175.836 175.900 -0.305 0.000 0.997 61 Y CA -0.610 57.315 58.100 -0.292 0.000 1.149 61 Y CB 1.932 40.266 38.460 -0.210 0.000 1.171 61 Y HN 0.107 nan 8.280 nan 0.000 0.494 62 V N 3.468 123.377 119.914 -0.009 0.000 2.357 62 V HA 0.330 4.450 4.120 -0.001 0.000 0.284 62 V C -0.460 175.661 176.094 0.046 0.000 1.018 62 V CA -0.799 61.525 62.300 0.039 0.000 0.841 62 V CB 1.412 33.288 31.823 0.088 0.000 0.991 62 V HN 0.639 nan 8.190 nan 0.000 0.437 63 E N 4.440 124.666 120.200 0.043 0.000 2.171 63 E HA 0.601 4.951 4.350 -0.001 0.000 0.271 63 E C -0.880 175.734 176.600 0.024 0.000 0.916 63 E CA -0.467 55.949 56.400 0.027 0.000 0.774 63 E CB 1.475 31.186 29.700 0.018 0.000 1.128 63 E HN 0.616 nan 8.360 nan 0.000 0.403 64 K N 2.714 123.125 120.400 0.018 0.000 2.375 64 K HA 0.615 4.934 4.320 -0.001 0.000 0.249 64 K C -1.069 175.539 176.600 0.013 0.000 0.942 64 K CA -1.218 55.078 56.287 0.014 0.000 0.806 64 K CB 2.042 34.551 32.500 0.015 0.000 1.227 64 K HN 0.269 nan 8.250 nan 0.000 0.430 65 R N 2.507 123.016 120.500 0.015 0.000 2.514 65 R HA 0.404 4.744 4.340 -0.001 0.000 0.296 65 R C -1.884 174.434 176.300 0.030 0.000 1.012 65 R CA -0.449 55.667 56.100 0.026 0.000 0.897 65 R CB 0.596 30.920 30.300 0.040 0.000 1.184 65 R HN 0.445 nan 8.270 nan 0.000 0.440 66 I N 5.527 126.114 120.570 0.028 0.000 2.378 66 I HA 0.375 4.545 4.170 -0.001 0.000 0.291 66 I C -0.957 175.182 176.117 0.037 0.000 0.992 66 I CA -0.517 60.800 61.300 0.027 0.000 1.154 66 I CB 1.751 39.760 38.000 0.015 0.000 1.315 66 I HN 0.517 nan 8.210 nan 0.000 0.448 67 L N 6.674 127.924 121.223 0.044 0.000 2.295 67 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 67 L C 0.274 177.168 176.870 0.040 0.000 1.018 67 L CA -0.326 54.542 54.840 0.047 0.000 0.841 67 L CB 0.634 42.730 42.059 0.060 0.000 1.218 67 L HN 0.535 nan 8.230 nan 0.000 0.424 68 E N 1.313 121.539 120.200 0.045 0.000 2.392 68 E HA 0.217 4.567 4.350 -0.001 0.000 0.256 68 E C 0.942 177.556 176.600 0.024 0.000 1.145 68 E CA 0.156 56.589 56.400 0.055 0.000 0.929 68 E CB 0.896 30.641 29.700 0.075 0.000 0.998 68 E HN 0.673 nan 8.360 nan 0.000 0.442 69 A N 1.723 124.544 122.820 0.002 0.000 1.948 69 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 69 A C 1.980 179.560 177.584 -0.008 0.000 1.177 69 A CA 1.872 53.883 52.037 -0.043 0.000 0.636 69 A CB -0.445 18.502 19.000 -0.088 0.000 0.815 69 A HN 0.624 nan 8.150 nan 0.000 0.449 70 E N -0.379 119.824 120.200 0.005 0.000 2.110 70 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 70 E C 1.975 178.593 176.600 0.031 0.000 0.988 70 E CA 1.483 57.895 56.400 0.020 0.000 0.804 70 E CB -0.189 29.523 29.700 0.019 0.000 0.745 70 E HN 0.787 nan 8.360 nan 0.000 0.458 71 E N -0.284 119.935 120.200 0.031 0.000 2.107 71 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 71 E C 2.039 178.662 176.600 0.038 0.000 0.982 71 E CA 0.825 57.246 56.400 0.036 0.000 0.809 71 E CB -0.087 29.636 29.700 0.037 0.000 0.756 71 E HN 0.279 nan 8.360 nan 0.000 0.459 72 I N 1.607 122.200 120.570 0.037 0.000 2.226 72 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 72 I C 2.056 178.201 176.117 0.045 0.000 1.100 72 I CA 0.865 62.194 61.300 0.049 0.000 1.374 72 I CB -0.410 37.617 38.000 0.046 0.000 1.057 72 I HN 0.160 nan 8.210 nan 0.000 0.413 73 N N 0.588 119.324 118.700 0.059 0.000 2.120 73 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 73 N C 1.819 177.372 175.510 0.071 0.000 1.024 73 N CA 1.096 54.204 53.050 0.097 0.000 0.852 73 N CB -0.544 38.014 38.487 0.120 0.000 1.003 73 N HN 0.417 nan 8.380 nan 0.000 0.424 74 Q N 1.221 121.055 119.800 0.056 0.000 2.002 74 Q HA -0.088 4.252 4.340 -0.001 0.000 0.204 74 Q C 0.870 176.889 176.000 0.031 0.000 0.988 74 Q CA 0.752 56.584 55.803 0.049 0.000 0.843 74 Q CB -0.438 28.325 28.738 0.041 0.000 0.908 74 Q HN 0.340 nan 8.270 nan 0.000 0.420 78 S N -0.278 115.440 115.700 0.029 0.000 3.056 78 S HA 0.374 4.844 4.470 -0.001 0.000 0.255 78 S C 0.687 175.296 174.600 0.015 0.000 1.079 78 S CA -0.299 57.916 58.200 0.026 0.000 0.810 78 S CB 0.578 63.792 63.200 0.023 0.000 0.810 78 S HN 0.242 nan 8.310 nan 0.000 0.477 79 I N 1.607 122.179 120.570 0.002 0.000 2.910 79 I HA 0.716 4.886 4.170 -0.001 0.000 0.310 79 I C -0.885 175.220 176.117 -0.020 0.000 1.043 79 I CA -1.286 60.015 61.300 0.001 0.000 1.053 79 I CB 1.429 39.437 38.000 0.013 0.000 1.242 79 I HN 0.241 nan 8.210 nan 0.000 0.452 80 N N 2.343 121.036 118.700 -0.011 0.000 2.458 80 N HA 0.197 4.936 4.740 -0.001 0.000 0.271 80 N C 0.455 175.959 175.510 -0.011 0.000 1.210 80 N CA -0.839 52.194 53.050 -0.029 0.000 0.978 80 N CB 0.803 39.277 38.487 -0.022 0.000 1.206 80 N HN 0.813 nan 8.380 nan 0.000 0.536 81 L N 0.126 121.334 121.223 -0.026 0.000 2.043 81 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 81 L C 1.334 178.231 176.870 0.045 0.000 1.075 81 L CA 1.819 56.671 54.840 0.020 0.000 0.752 81 L CB -1.089 40.958 42.059 -0.021 0.000 0.891 81 L HN 0.581 nan 8.230 nan 0.000 0.432 82 N N -0.130 118.585 118.700 0.025 0.000 2.166 82 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 82 N C 1.443 177.011 175.510 0.098 0.000 1.019 82 N CA 1.562 54.646 53.050 0.057 0.000 0.856 82 N CB -0.381 38.133 38.487 0.045 0.000 0.993 82 N HN 0.490 nan 8.380 nan 0.000 0.426 83 D N 1.039 121.480 120.400 0.069 0.000 2.097 83 D HA -0.032 4.608 4.640 -0.001 0.000 0.197 83 D C 2.174 178.528 176.300 0.091 0.000 0.984 83 D CA 0.432 54.474 54.000 0.069 0.000 0.826 83 D CB -0.208 40.617 40.800 0.043 0.000 0.973 83 D HN 0.264 nan 8.370 nan 0.000 0.460 84 I N 1.442 122.065 120.570 0.090 0.000 2.151 84 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 84 I C 2.363 178.582 176.117 0.171 0.000 1.080 84 I CA 1.363 62.731 61.300 0.113 0.000 1.339 84 I CB -0.315 37.750 38.000 0.108 0.000 1.039 84 I HN 0.006 nan 8.210 nan 0.000 0.409 85 E N 0.864 121.176 120.200 0.188 0.000 2.058 85 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 85 E C 2.294 179.076 176.600 0.305 0.000 0.997 85 E CA 1.419 57.976 56.400 0.260 0.000 0.801 85 E CB -0.140 29.645 29.700 0.142 0.000 0.746 85 E HN 0.490 nan 8.360 nan 0.000 0.450 86 I N 1.463 122.171 120.570 0.230 0.000 2.163 86 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 86 I C 1.940 178.150 176.117 0.155 0.000 1.085 86 I CA 1.358 62.712 61.300 0.090 0.000 1.347 86 I CB -0.452 37.558 38.000 0.017 0.000 1.044 86 I HN 0.157 nan 8.210 nan 0.000 0.408 87 N N 0.814 119.600 118.700 0.143 0.000 2.084 87 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 87 N C 2.004 177.620 175.510 0.177 0.000 1.030 87 N CA 1.218 54.342 53.050 0.123 0.000 0.849 87 N CB -0.246 38.295 38.487 0.090 0.000 1.012 87 N HN 0.330 nan 8.380 nan 0.000 0.423 88 A N 0.864 123.825 122.820 0.235 0.000 1.902 88 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 88 A C 1.830 179.610 177.584 0.326 0.000 1.181 88 A CA 1.125 53.310 52.037 0.248 0.000 0.623 88 A CB -0.791 18.365 19.000 0.261 0.000 0.818 88 A HN 0.183 nan 8.150 nan 0.000 0.443 89 F N 1.294 121.364 119.950 0.200 0.000 2.134 89 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 89 F C 3.049 179.062 175.800 0.354 0.000 1.097 89 F CA 1.690 59.846 58.000 0.260 0.000 1.264 89 F CB -0.520 38.640 39.000 0.266 0.000 1.001 89 F HN 0.373 nan 8.300 nan 0.000 0.479 90 S N -0.413 115.566 115.700 0.464 0.000 2.383 90 S HA -0.160 4.310 4.470 -0.001 0.000 0.227 90 S C 1.919 176.564 174.600 0.076 0.000 1.026 90 S CA 0.912 59.205 58.200 0.155 0.000 0.981 90 S CB -0.508 62.642 63.200 -0.082 0.000 0.818 90 S HN 0.368 nan 8.310 nan 0.000 0.472 91 K N 1.239 121.699 120.400 0.100 0.000 2.057 91 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 91 K C 2.351 178.984 176.600 0.054 0.000 1.050 91 K CA 1.546 57.867 56.287 0.056 0.000 0.935 91 K CB -0.693 31.844 32.500 0.061 0.000 0.715 91 K HN 0.517 nan 8.250 nan 0.000 0.439 92 V N -1.276 118.684 119.914 0.077 0.000 2.515 92 V HA -0.094 4.025 4.120 -0.001 0.000 0.250 92 V C 2.246 178.373 176.094 0.055 0.000 1.058 92 V CA 1.555 63.883 62.300 0.047 0.000 1.064 92 V CB -0.911 30.922 31.823 0.016 0.000 0.675 92 V HN 0.199 nan 8.190 nan 0.000 0.461 93 A N 1.133 124.017 122.820 0.107 0.000 1.858 93 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 93 A C 2.326 179.927 177.584 0.027 0.000 1.190 93 A CA 2.258 54.362 52.037 0.112 0.000 0.617 93 A CB -0.622 18.512 19.000 0.224 0.000 0.827 93 A HN 0.585 nan 8.150 nan 0.000 0.443 94 K N -0.214 120.181 120.400 -0.008 0.000 2.097 94 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 94 K C 1.796 178.381 176.600 -0.026 0.000 1.049 94 K CA 1.393 57.658 56.287 -0.037 0.000 0.933 94 K CB -0.222 32.246 32.500 -0.053 0.000 0.717 94 K HN 0.389 nan 8.250 nan 0.000 0.442 95 N N 0.990 119.683 118.700 -0.012 0.000 2.188 95 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 95 N C 1.721 177.215 175.510 -0.026 0.000 1.018 95 N CA 0.855 53.896 53.050 -0.015 0.000 0.858 95 N CB -0.164 38.322 38.487 -0.003 0.000 0.989 95 N HN 0.061 nan 8.380 nan 0.000 0.426 96 L N 1.261 122.472 121.223 -0.019 0.000 2.072 96 L HA 0.092 4.431 4.340 -0.001 0.000 0.205 96 L C 1.972 178.802 176.870 -0.067 0.000 1.079 96 L CA 1.078 55.895 54.840 -0.038 0.000 0.752 96 L CB -0.483 41.568 42.059 -0.013 0.000 0.906 96 L HN 0.060 nan 8.230 nan 0.000 0.436 97 I N -0.550 119.991 120.570 -0.048 0.000 2.286 97 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 97 I C 2.498 178.574 176.117 -0.069 0.000 1.115 97 I CA 1.570 62.835 61.300 -0.059 0.000 1.392 97 I CB -0.215 37.760 38.000 -0.043 0.000 1.065 97 I HN 0.436 nan 8.210 nan 0.000 0.418 98 E N 1.302 121.467 120.200 -0.058 0.000 2.072 98 E HA -0.210 4.140 4.350 -0.001 0.000 0.190 98 E C 2.126 178.687 176.600 -0.065 0.000 0.982 98 E CA 1.002 57.369 56.400 -0.055 0.000 0.803 98 E CB 0.158 29.832 29.700 -0.043 0.000 0.755 98 E HN 0.378 nan 8.360 nan 0.000 0.453 99 K N 0.136 120.494 120.400 -0.071 0.000 2.097 99 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 99 K C 2.014 178.540 176.600 -0.124 0.000 1.050 99 K CA 0.977 57.215 56.287 -0.081 0.000 0.938 99 K CB 0.014 32.471 32.500 -0.071 0.000 0.718 99 K HN 0.225 nan 8.250 nan 0.000 0.442 100 L N 0.641 121.762 121.223 -0.170 0.000 2.591 100 L HA 0.044 4.383 4.340 -0.001 0.000 0.228 100 L C 0.185 176.959 176.870 -0.160 0.000 1.133 100 L CA -0.258 54.436 54.840 -0.243 0.000 0.880 100 L CB -0.570 41.268 42.059 -0.368 0.000 1.033 100 L HN 0.281 nan 8.230 nan 0.000 0.450 101 N N 1.543 120.176 118.700 -0.111 0.000 2.688 101 N HA -0.234 4.505 4.740 -0.001 0.000 0.258 101 N C -0.398 175.066 175.510 -0.076 0.000 1.016 101 N CA 0.339 53.341 53.050 -0.080 0.000 0.747 101 N CB -1.167 37.279 38.487 -0.067 0.000 0.895 101 N HN 0.330 nan 8.380 nan 0.000 0.543 102 I N 1.061 121.584 120.570 -0.078 0.000 2.441 102 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 102 I C 0.975 177.065 176.117 -0.046 0.000 1.049 102 I CA -0.127 61.136 61.300 -0.063 0.000 1.381 102 I CB 0.683 38.647 38.000 -0.060 0.000 1.409 102 I HN 0.392 nan 8.210 nan 0.000 0.523 103 R N 3.596 124.074 120.500 -0.037 0.000 2.709 103 R HA 0.307 4.647 4.340 -0.001 0.000 0.270 103 R C -1.381 174.905 176.300 -0.023 0.000 1.038 103 R CA -0.988 55.094 56.100 -0.030 0.000 0.872 103 R CB 0.851 31.132 30.300 -0.031 0.000 1.259 103 R HN 0.520 nan 8.270 nan 0.000 0.473 104 D N 0.315 120.703 120.400 -0.020 0.000 2.689 104 D HA -0.189 4.451 4.640 -0.001 0.000 0.237 104 D C -0.807 175.486 176.300 -0.012 0.000 1.148 104 D CA 2.086 56.077 54.000 -0.015 0.000 0.656 104 D CB -0.516 40.275 40.800 -0.015 0.000 1.050 104 D HN 0.689 nan 8.370 nan 0.000 0.426 105 D N -0.922 119.471 120.400 -0.012 0.000 2.692 105 D HA 0.168 4.808 4.640 -0.001 0.000 0.290 105 D C -0.834 175.463 176.300 -0.004 0.000 1.281 105 D CA -0.554 53.443 54.000 -0.006 0.000 0.804 105 D CB 1.057 41.854 40.800 -0.006 0.000 1.331 105 D HN -0.121 nan 8.370 nan 0.000 0.432 106 E N 0.511 120.712 120.200 0.002 0.000 2.345 106 E HA 0.559 4.908 4.350 -0.001 0.000 0.259 106 E C -0.231 176.374 176.600 0.009 0.000 1.117 106 E CA -0.648 55.754 56.400 0.005 0.000 0.913 106 E CB 1.822 31.529 29.700 0.011 0.000 1.057 106 E HN 0.516 nan 8.360 nan 0.000 0.432 107 I N -0.636 119.939 120.570 0.009 0.000 2.828 107 I HA 0.172 4.342 4.170 -0.001 0.000 0.295 107 I C -1.651 174.473 176.117 0.012 0.000 1.459 107 I CA -0.432 60.879 61.300 0.018 0.000 1.015 107 I CB 2.084 40.090 38.000 0.011 0.000 1.345 107 I HN 0.444 nan 8.210 nan 0.000 0.449 108 E N 7.210 127.429 120.200 0.032 0.000 2.256 108 E HA 0.567 4.917 4.350 -0.001 0.000 0.268 108 E C -1.401 175.189 176.600 -0.018 0.000 0.877 108 E CA -0.683 55.701 56.400 -0.026 0.000 0.757 108 E CB 2.964 32.687 29.700 0.038 0.000 1.183 108 E HN 0.398 nan 8.360 nan 0.000 0.418 109 I N 2.884 123.367 120.570 -0.145 0.000 2.418 109 I HA 0.310 4.479 4.170 -0.001 0.000 0.287 109 I C -1.183 174.754 176.117 -0.300 0.000 1.008 109 I CA -0.912 60.354 61.300 -0.056 0.000 1.104 109 I CB 0.914 38.981 38.000 0.112 0.000 1.264 109 I HN 0.441 nan 8.210 nan 0.000 0.438 110 Y N 6.802 127.062 120.300 -0.067 0.000 2.331 110 Y HA 0.585 5.135 4.550 -0.001 0.000 0.338 110 Y C 0.284 176.163 175.900 -0.035 0.000 0.976 110 Y CA -0.856 57.163 58.100 -0.135 0.000 1.137 110 Y CB 1.359 39.672 38.460 -0.245 0.000 1.172 110 Y HN 0.369 nan 8.280 nan 0.000 0.478 111 I N -0.652 119.961 120.570 0.072 0.000 2.569 111 I HA 0.590 4.759 4.170 -0.001 0.000 0.296 111 I C -0.989 175.285 176.117 0.261 0.000 1.028 111 I CA -1.073 60.334 61.300 0.179 0.000 1.082 111 I CB 2.241 40.267 38.000 0.044 0.000 1.264 111 I HN 0.320 nan 8.210 nan 0.000 0.429 112 D N 5.068 125.678 120.400 0.350 0.000 2.347 112 D HA 0.436 5.076 4.640 -0.001 0.000 0.235 112 D C -0.140 176.189 176.300 0.049 0.000 1.149 112 D CA -0.078 54.058 54.000 0.228 0.000 0.850 112 D CB 1.730 42.667 40.800 0.228 0.000 1.061 112 D HN 0.764 nan 8.370 nan 0.000 0.487 113 A N 3.709 126.507 122.820 -0.037 0.000 2.376 113 A HA 0.221 4.540 4.320 -0.001 0.000 0.298 113 A C 1.129 178.627 177.584 -0.143 0.000 1.271 113 A CA -0.550 51.286 52.037 -0.334 0.000 0.926 113 A CB -0.262 18.648 19.000 -0.150 0.000 1.141 113 A HN 0.788 nan 8.150 nan 0.000 0.539 114 C N 1.786 120.860 119.300 -0.377 0.000 2.697 114 C HA 0.250 4.710 4.460 -0.001 0.000 0.267 114 C C 1.660 176.526 174.990 -0.207 0.000 1.278 114 C CA 0.288 59.188 59.018 -0.196 0.000 1.708 114 C CB -1.558 26.104 27.740 -0.130 0.000 1.860 114 C HN 0.819 nan 8.230 nan 0.000 0.589 115 S N 0.441 115.985 115.700 -0.259 0.000 2.768 115 S HA 0.326 4.795 4.470 -0.001 0.000 0.300 115 S C 1.429 176.005 174.600 -0.039 0.000 1.122 115 S CA 0.306 58.411 58.200 -0.157 0.000 0.995 115 S CB 0.939 64.041 63.200 -0.164 0.000 1.195 115 S HN 0.497 nan 8.310 nan 0.000 0.547 116 T N -0.780 113.761 114.554 -0.021 0.000 3.113 116 T HA 0.147 4.497 4.350 -0.001 0.000 0.256 116 T C 0.396 175.157 174.700 0.102 0.000 1.131 116 T CA 0.537 62.657 62.100 0.033 0.000 1.074 116 T CB -0.638 68.226 68.868 -0.007 0.000 0.944 116 T HN 0.490 nan 8.240 nan 0.000 0.516 117 N N 0.442 119.194 118.700 0.088 0.000 2.804 117 N HA 0.259 4.998 4.740 -0.001 0.000 0.251 117 N C 0.614 176.172 175.510 0.080 0.000 1.250 117 N CA -0.201 52.895 53.050 0.077 0.000 0.820 117 N CB 0.809 39.332 38.487 0.060 0.000 1.156 117 N HN -0.003 nan 8.380 nan 0.000 0.512 118 T N 0.743 115.312 114.554 0.025 0.000 2.635 118 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 118 T C 1.801 176.532 174.700 0.052 0.000 1.040 118 T CA 1.408 63.484 62.100 -0.040 0.000 1.156 118 T CB -0.090 68.615 68.868 -0.271 0.000 0.863 118 T HN 0.356 nan 8.240 nan 0.000 0.430 119 K N 1.608 122.023 120.400 0.026 0.000 2.057 119 K HA -0.022 4.297 4.320 -0.001 0.000 0.207 119 K C 2.184 178.818 176.600 0.056 0.000 1.049 119 K CA 1.538 57.845 56.287 0.033 0.000 0.931 119 K CB -0.299 32.211 32.500 0.016 0.000 0.714 119 K HN 0.347 nan 8.250 nan 0.000 0.440 120 K N -0.832 119.610 120.400 0.071 0.000 2.026 120 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 120 K C 2.047 178.709 176.600 0.104 0.000 1.048 120 K CA 1.478 57.809 56.287 0.073 0.000 0.929 120 K CB -0.410 32.134 32.500 0.074 0.000 0.713 120 K HN 0.159 nan 8.250 nan 0.000 0.439 121 F N 2.428 122.365 119.950 -0.021 0.000 2.069 121 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 121 F C 2.356 178.158 175.800 0.003 0.000 1.113 121 F CA 2.241 60.219 58.000 -0.038 0.000 1.214 121 F CB -0.423 38.521 39.000 -0.094 0.000 0.978 121 F HN 0.238 nan 8.300 nan 0.000 0.474 122 E N -0.274 119.949 120.200 0.039 0.000 2.051 122 E HA -0.255 4.095 4.350 -0.001 0.000 0.192 122 E C 1.906 178.515 176.600 0.014 0.000 0.991 122 E CA 1.666 58.057 56.400 -0.015 0.000 0.799 122 E CB -0.285 29.436 29.700 0.035 0.000 0.748 122 E HN 0.352 nan 8.360 nan 0.000 0.449 123 D N -0.184 120.222 120.400 0.011 0.000 2.144 123 D HA -0.091 4.549 4.640 -0.001 0.000 0.199 123 D C 2.086 178.375 176.300 -0.017 0.000 0.984 123 D CA 1.007 55.009 54.000 0.003 0.000 0.834 123 D CB -0.123 40.680 40.800 0.004 0.000 0.955 123 D HN 0.083 nan 8.370 nan 0.000 0.465 124 S N -0.026 115.654 115.700 -0.035 0.000 2.368 124 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 124 S C 1.704 176.260 174.600 -0.072 0.000 1.029 124 S CA 0.323 58.490 58.200 -0.054 0.000 0.988 124 S CB -0.346 62.820 63.200 -0.057 0.000 0.838 124 S HN 0.279 nan 8.310 nan 0.000 0.462 125 F N 2.987 122.767 119.950 -0.284 0.000 2.069 125 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 125 F C 2.250 177.962 175.800 -0.146 0.000 1.113 125 F CA 1.806 59.644 58.000 -0.270 0.000 1.214 125 F CB -0.385 38.385 39.000 -0.382 0.000 0.978 125 F HN -0.011 nan 8.300 nan 0.000 0.474 126 K N 0.884 121.239 120.400 -0.075 0.000 2.147 126 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 126 K C 1.727 178.224 176.600 -0.173 0.000 1.049 126 K CA 1.881 58.076 56.287 -0.154 0.000 0.936 126 K CB -0.873 31.611 32.500 -0.026 0.000 0.722 126 K HN 0.297 nan 8.250 nan 0.000 0.446 127 D N 0.237 120.563 120.400 -0.122 0.000 2.144 127 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 127 D C 1.609 177.830 176.300 -0.132 0.000 0.984 127 D CA 0.874 54.813 54.000 -0.102 0.000 0.834 127 D CB 0.144 40.903 40.800 -0.068 0.000 0.955 127 D HN 0.120 nan 8.370 nan 0.000 0.465 128 K N 0.650 120.942 120.400 -0.179 0.000 2.097 128 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 128 K C 2.187 178.654 176.600 -0.223 0.000 1.050 128 K CA 0.505 56.682 56.287 -0.184 0.000 0.938 128 K CB -0.045 32.342 32.500 -0.189 0.000 0.718 128 K HN 0.413 nan 8.250 nan 0.000 0.442 129 I N -2.576 117.798 120.570 -0.326 0.000 3.956 129 I HA 0.133 4.302 4.170 -0.001 0.000 0.333 129 I C 1.882 177.884 176.117 -0.192 0.000 1.302 129 I CA 0.178 61.305 61.300 -0.288 0.000 1.122 129 I CB 0.062 37.804 38.000 -0.431 0.000 1.013 129 I HN -0.040 nan 8.210 nan 0.000 0.405 130 E N 2.968 123.070 120.200 -0.163 0.000 2.114 130 E HA -0.331 4.019 4.350 -0.001 0.000 0.199 130 E C 1.673 178.222 176.600 -0.085 0.000 1.008 130 E CA 2.356 58.690 56.400 -0.109 0.000 0.810 130 E CB -0.129 29.518 29.700 -0.088 0.000 0.739 130 E HN 0.772 nan 8.360 nan 0.000 0.456 131 D N 0.838 121.189 120.400 -0.083 0.000 2.104 131 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 131 D C 1.958 178.221 176.300 -0.062 0.000 0.994 131 D CA 1.248 55.209 54.000 -0.064 0.000 0.830 131 D CB -0.458 40.306 40.800 -0.060 0.000 0.959 131 D HN 0.287 nan 8.370 nan 0.000 0.452 132 I N 0.867 121.392 120.570 -0.074 0.000 2.353 132 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 132 I C 2.645 178.725 176.117 -0.061 0.000 1.119 132 I CA 0.299 61.560 61.300 -0.066 0.000 1.417 132 I CB -0.828 37.128 38.000 -0.073 0.000 1.078 132 I HN 0.042 nan 8.210 nan 0.000 0.421 133 I N 1.438 121.966 120.570 -0.071 0.000 2.099 133 I HA -0.285 3.884 4.170 -0.001 0.000 0.239 133 I C 2.477 178.567 176.117 -0.046 0.000 1.066 133 I CA 1.596 62.860 61.300 -0.059 0.000 1.324 133 I CB -1.266 36.695 38.000 -0.065 0.000 1.037 133 I HN 0.271 nan 8.210 nan 0.000 0.401 134 K N 0.339 120.711 120.400 -0.046 0.000 2.057 134 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 134 K C 2.049 178.628 176.600 -0.034 0.000 1.049 134 K CA 1.550 57.815 56.287 -0.037 0.000 0.931 134 K CB -0.202 32.276 32.500 -0.036 0.000 0.714 134 K HN 0.151 nan 8.250 nan 0.000 0.440 135 E N 1.217 121.395 120.200 -0.037 0.000 2.118 135 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 135 E C 1.332 177.914 176.600 -0.031 0.000 0.992 135 E CA 1.453 57.833 56.400 -0.033 0.000 0.804 135 E CB 0.112 29.791 29.700 -0.035 0.000 0.741 135 E HN 0.139 nan 8.360 nan 0.000 0.458 136 R N -0.275 120.205 120.500 -0.034 0.000 2.334 136 R HA 0.171 4.510 4.340 -0.001 0.000 0.220 136 R C -0.180 176.103 176.300 -0.028 0.000 0.917 136 R CA 0.401 56.482 56.100 -0.032 0.000 1.073 136 R CB -0.092 30.187 30.300 -0.036 0.000 1.056 136 R HN 0.132 nan 8.270 nan 0.000 0.506 137 N N 0.732 119.416 118.700 -0.026 0.000 2.725 137 N HA -0.177 4.563 4.740 -0.001 0.000 0.251 137 N C -1.392 174.105 175.510 -0.021 0.000 1.031 137 N CA 0.619 53.655 53.050 -0.022 0.000 0.720 137 N CB -0.937 37.539 38.487 -0.019 0.000 0.930 137 N HN 0.187 nan 8.380 nan 0.000 0.543 138 L N -0.181 121.027 121.223 -0.024 0.000 2.322 138 L HA 0.419 4.758 4.340 -0.001 0.000 0.279 138 L C 0.359 177.217 176.870 -0.020 0.000 1.036 138 L CA -0.732 54.095 54.840 -0.022 0.000 0.807 138 L CB 1.044 43.087 42.059 -0.025 0.000 1.226 138 L HN 0.124 nan 8.230 nan 0.000 0.433 139 N N 4.182 122.873 118.700 -0.015 0.000 2.678 139 N HA 0.350 5.089 4.740 -0.001 0.000 0.231 139 N C -0.634 174.868 175.510 -0.014 0.000 1.038 139 N CA -0.155 52.887 53.050 -0.014 0.000 0.932 139 N CB 1.664 40.146 38.487 -0.009 0.000 1.176 139 N HN 0.525 nan 8.380 nan 0.000 0.511 140 I N 1.247 121.806 120.570 -0.019 0.000 2.612 140 I HA 0.271 4.440 4.170 -0.001 0.000 0.295 140 I C -0.066 176.032 176.117 -0.031 0.000 1.011 140 I CA -0.629 60.659 61.300 -0.021 0.000 1.326 140 I CB 0.930 38.919 38.000 -0.018 0.000 1.427 140 I HN 0.190 nan 8.210 nan 0.000 0.537 141 K N 7.565 127.934 120.400 -0.052 0.000 2.545 141 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 141 K C -1.910 174.599 176.600 -0.153 0.000 0.948 141 K CA -0.330 55.903 56.287 -0.091 0.000 0.827 141 K CB 1.023 33.465 32.500 -0.097 0.000 1.128 141 K HN 0.539 nan 8.250 nan 0.000 0.429 142 I N 5.584 126.080 120.570 -0.123 0.000 2.441 142 I HA 0.472 4.641 4.170 -0.001 0.000 0.295 142 I C -0.402 175.592 176.117 -0.206 0.000 0.994 142 I CA -1.027 60.193 61.300 -0.133 0.000 1.144 142 I CB 1.468 39.485 38.000 0.027 0.000 1.314 142 I HN 0.549 nan 8.210 nan 0.000 0.445 143 I N 5.395 125.771 120.570 -0.324 0.000 2.478 143 I HA 0.569 4.738 4.170 -0.001 0.000 0.287 143 I C -0.422 175.616 176.117 -0.132 0.000 1.042 143 I CA -0.449 60.694 61.300 -0.262 0.000 1.067 143 I CB 1.979 39.700 38.000 -0.466 0.000 1.233 143 I HN 0.606 nan 8.210 nan 0.000 0.431 144 A N 6.492 129.295 122.820 -0.028 0.000 2.356 144 A HA 0.909 5.229 4.320 -0.001 0.000 0.310 144 A C -0.786 176.828 177.584 0.050 0.000 1.075 144 A CA -0.372 51.691 52.037 0.042 0.000 0.746 144 A CB 1.353 20.396 19.000 0.072 0.000 1.221 144 A HN 0.803 nan 8.150 nan 0.000 0.443 145 E N 1.525 121.773 120.200 0.078 0.000 2.401 145 E HA 0.325 4.674 4.350 -0.001 0.000 0.280 145 E C -1.321 175.312 176.600 0.055 0.000 1.039 145 E CA -0.915 55.493 56.400 0.012 0.000 0.814 145 E CB 0.516 30.276 29.700 0.101 0.000 1.275 145 E HN 0.762 nan 8.360 nan 0.000 0.448 146 H N 1.133 120.227 119.070 0.040 0.000 2.771 146 H HA 0.139 4.694 4.556 -0.001 0.000 0.364 146 H C -0.205 175.139 175.328 0.027 0.000 1.133 146 H CA 0.054 56.108 56.048 0.009 0.000 1.423 146 H CB 0.556 30.314 29.762 -0.008 0.000 1.425 146 H HN 0.559 nan 8.280 nan 0.000 0.606 147 K N 0.509 120.999 120.400 0.150 0.000 3.035 147 K HA -0.288 4.032 4.320 -0.001 0.000 0.262 147 K C 0.960 177.603 176.600 0.073 0.000 1.024 147 K CA 0.230 56.564 56.287 0.079 0.000 0.748 147 K CB -1.200 31.328 32.500 0.047 0.000 1.247 147 K HN 0.730 nan 8.250 nan 0.000 0.482 148 A N 1.391 124.290 122.820 0.132 0.000 2.019 148 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 148 A C 1.749 179.413 177.584 0.132 0.000 1.164 148 A CA 1.765 53.918 52.037 0.193 0.000 0.644 148 A CB -0.217 18.985 19.000 0.337 0.000 0.805 148 A HN 0.599 nan 8.150 nan 0.000 0.449 149 D N -0.150 120.305 120.400 0.092 0.000 2.378 149 D HA 0.146 4.785 4.640 -0.001 0.000 0.227 149 D C 1.221 177.518 176.300 -0.005 0.000 1.012 149 D CA 0.995 55.024 54.000 0.049 0.000 0.905 149 D CB -0.238 40.587 40.800 0.041 0.000 0.895 149 D HN 0.362 nan 8.370 nan 0.000 0.532 150 A N 0.465 123.269 122.820 -0.026 0.000 2.220 150 A HA 0.089 4.409 4.320 -0.001 0.000 0.211 150 A C 1.884 179.396 177.584 -0.121 0.000 1.176 150 A CA 0.508 52.510 52.037 -0.058 0.000 0.834 150 A CB -0.058 18.915 19.000 -0.044 0.000 0.868 150 A HN 0.358 nan 8.150 nan 0.000 0.488 151 K N -2.489 117.788 120.400 -0.205 0.000 2.511 151 K HA 0.235 4.554 4.320 -0.001 0.000 0.209 151 K C -0.843 175.435 176.600 -0.537 0.000 1.301 151 K CA -0.212 55.834 56.287 -0.401 0.000 0.967 151 K CB 0.177 32.335 32.500 -0.570 0.000 1.109 151 K HN 0.290 nan 8.250 nan 0.000 0.561 152 Y N 1.685 121.947 120.300 -0.064 0.000 2.345 152 Y HA 0.293 4.843 4.550 -0.001 0.000 0.331 152 Y C -1.962 173.858 175.900 -0.134 0.000 0.959 152 Y CA -2.655 55.352 58.100 -0.154 0.000 1.204 152 Y CB 1.955 40.276 38.460 -0.232 0.000 1.135 152 Y HN -0.121 nan 8.280 nan 0.000 0.477 153 P HA -0.305 nan 4.420 nan 0.000 0.216 153 P C 1.755 179.017 177.300 -0.063 0.000 1.167 153 P CA 2.427 65.499 63.100 -0.047 0.000 0.914 153 P CB 0.069 31.744 31.700 -0.041 0.000 0.793 154 V N -3.266 116.640 119.914 -0.012 0.000 2.568 154 V HA -0.186 3.933 4.120 -0.001 0.000 0.253 154 V C 2.033 178.155 176.094 0.046 0.000 1.072 154 V CA 1.996 64.335 62.300 0.065 0.000 1.084 154 V CB -1.762 30.180 31.823 0.199 0.000 0.676 154 V HN -0.038 nan 8.190 nan 0.000 0.469 155 V N 0.225 120.179 119.914 0.066 0.000 2.488 155 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 155 V C 2.853 178.956 176.094 0.015 0.000 1.046 155 V CA 2.034 64.390 62.300 0.094 0.000 1.053 155 V CB -0.349 31.588 31.823 0.189 0.000 0.679 155 V HN 0.652 nan 8.190 nan 0.000 0.458 156 S N 0.243 115.927 115.700 -0.026 0.000 2.368 156 S HA -0.194 4.275 4.470 -0.001 0.000 0.225 156 S C 2.163 176.677 174.600 -0.144 0.000 1.030 156 S CA 1.724 59.883 58.200 -0.068 0.000 0.999 156 S CB -0.302 62.851 63.200 -0.078 0.000 0.844 156 S HN 0.601 nan 8.310 nan 0.000 0.459 157 A N 1.463 124.118 122.820 -0.274 0.000 1.877 157 A HA 0.168 4.487 4.320 -0.001 0.000 0.216 157 A C 2.498 179.881 177.584 -0.334 0.000 1.186 157 A CA 1.944 53.676 52.037 -0.508 0.000 0.620 157 A CB -1.489 16.762 19.000 -1.247 0.000 0.822 157 A HN 0.776 nan 8.150 nan 0.000 0.443 158 A N -0.827 121.889 122.820 -0.174 0.000 1.908 158 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 158 A C 2.495 180.062 177.584 -0.028 0.000 1.181 158 A CA 2.349 54.377 52.037 -0.015 0.000 0.627 158 A CB -1.027 18.001 19.000 0.046 0.000 0.818 158 A HN 0.561 nan 8.150 nan 0.000 0.445 159 S N -0.530 115.152 115.700 -0.031 0.000 2.348 159 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 159 S C 1.912 176.499 174.600 -0.022 0.000 1.033 159 S CA 1.457 59.652 58.200 -0.009 0.000 1.010 159 S CB -0.493 62.709 63.200 0.004 0.000 0.891 159 S HN 0.480 nan 8.310 nan 0.000 0.442 160 I N 1.092 121.630 120.570 -0.053 0.000 2.208 160 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 160 I C 2.105 178.198 176.117 -0.041 0.000 1.097 160 I CA 1.272 62.542 61.300 -0.051 0.000 1.363 160 I CB -0.303 37.646 38.000 -0.085 0.000 1.051 160 I HN 0.355 nan 8.210 nan 0.000 0.413 161 I N 0.376 120.917 120.570 -0.048 0.000 2.202 161 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 161 I C 2.770 178.885 176.117 -0.003 0.000 1.091 161 I CA 1.274 62.563 61.300 -0.018 0.000 1.368 161 I CB -0.468 37.540 38.000 0.013 0.000 1.058 161 I HN 0.168 nan 8.210 nan 0.000 0.410 162 A N 0.880 123.699 122.820 -0.001 0.000 1.902 162 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 162 A C 2.303 179.891 177.584 0.007 0.000 1.181 162 A CA 1.733 53.773 52.037 0.005 0.000 0.623 162 A CB -0.444 18.561 19.000 0.008 0.000 0.818 162 A HN 0.330 nan 8.150 nan 0.000 0.443 163 K N -0.415 119.989 120.400 0.007 0.000 2.057 163 K HA 0.027 4.347 4.320 -0.001 0.000 0.206 163 K C 2.305 178.906 176.600 0.002 0.000 1.050 163 K CA 0.989 57.282 56.287 0.010 0.000 0.935 163 K CB -0.297 32.211 32.500 0.014 0.000 0.715 163 K HN 0.426 nan 8.250 nan 0.000 0.439 164 A N 1.702 124.521 122.820 -0.002 0.000 1.933 164 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 164 A C 1.963 179.543 177.584 -0.006 0.000 1.175 164 A CA 1.391 53.427 52.037 -0.002 0.000 0.628 164 A CB -0.248 18.750 19.000 -0.003 0.000 0.814 164 A HN 0.162 nan 8.150 nan 0.000 0.444 165 E N -0.439 119.756 120.200 -0.008 0.000 2.077 165 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 165 E C 2.218 178.799 176.600 -0.032 0.000 0.989 165 E CA 1.207 57.598 56.400 -0.016 0.000 0.800 165 E CB -0.325 29.368 29.700 -0.010 0.000 0.746 165 E HN 0.684 nan 8.360 nan 0.000 0.452 166 R N 0.883 121.366 120.500 -0.028 0.000 2.081 166 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 166 R C 1.690 177.949 176.300 -0.067 0.000 1.131 166 R CA 1.687 57.758 56.100 -0.047 0.000 0.960 166 R CB -0.002 30.283 30.300 -0.024 0.000 0.856 166 R HN 0.020 nan 8.270 nan 0.000 0.436 167 D N 0.533 120.910 120.400 -0.037 0.000 2.123 167 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 167 D C 1.686 177.964 176.300 -0.037 0.000 0.992 167 D CA 1.335 55.315 54.000 -0.033 0.000 0.833 167 D CB -0.146 40.649 40.800 -0.009 0.000 0.954 167 D HN 0.444 nan 8.370 nan 0.000 0.455 168 E N 0.039 120.226 120.200 -0.022 0.000 2.077 168 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 168 E C 2.385 178.985 176.600 0.000 0.000 0.989 168 E CA 0.491 56.902 56.400 0.018 0.000 0.800 168 E CB 0.012 29.715 29.700 0.006 0.000 0.746 168 E HN 0.312 nan 8.360 nan 0.000 0.452 169 I N 0.990 121.484 120.570 -0.127 0.000 2.202 169 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 169 I C 2.302 178.079 176.117 -0.567 0.000 1.091 169 I CA 0.631 61.751 61.300 -0.299 0.000 1.368 169 I CB -0.233 37.579 38.000 -0.313 0.000 1.058 169 I HN 0.153 nan 8.210 nan 0.000 0.410 170 I N 0.857 121.149 120.570 -0.463 0.000 2.208 170 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 170 I C 2.144 178.156 176.117 -0.175 0.000 1.097 170 I CA 1.741 62.801 61.300 -0.400 0.000 1.363 170 I CB -1.255 36.648 38.000 -0.161 0.000 1.051 170 I HN 0.264 nan 8.210 nan 0.000 0.413 171 D N 0.157 120.502 120.400 -0.092 0.000 2.158 171 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 171 D C 2.088 178.323 176.300 -0.108 0.000 0.995 171 D CA 1.453 55.408 54.000 -0.075 0.000 0.846 171 D CB -0.286 40.475 40.800 -0.064 0.000 0.941 171 D HN 0.368 nan 8.370 nan 0.000 0.456 172 Y N -0.709 119.536 120.300 -0.092 0.000 2.516 172 Y HA -0.015 4.535 4.550 -0.001 0.000 0.291 172 Y C 1.999 177.959 175.900 0.099 0.000 1.131 172 Y CA 0.410 58.499 58.100 -0.018 0.000 1.281 172 Y CB -0.354 38.089 38.460 -0.028 0.000 1.013 172 Y HN 0.189 nan 8.280 nan 0.000 0.554 173 Y N -0.360 120.002 120.300 0.103 0.000 2.293 173 Y HA -0.265 4.285 4.550 -0.001 0.000 0.291 173 Y C 1.993 177.914 175.900 0.036 0.000 1.137 173 Y CA 0.333 58.487 58.100 0.089 0.000 1.202 173 Y CB 0.036 38.563 38.460 0.111 0.000 0.990 173 Y HN -0.038 nan 8.280 nan 0.000 0.537 174 K N 0.877 121.361 120.400 0.140 0.000 2.152 174 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 174 K C 1.548 178.153 176.600 0.007 0.000 1.048 174 K CA 1.257 57.566 56.287 0.037 0.000 0.933 174 K CB -0.178 32.309 32.500 -0.022 0.000 0.721 174 K HN 0.251 nan 8.250 nan 0.000 0.447 175 K N -0.186 120.208 120.400 -0.011 0.000 2.439 175 K HA 0.069 4.389 4.320 -0.001 0.000 0.197 175 K C 1.568 178.144 176.600 -0.041 0.000 1.041 175 K CA 0.752 57.020 56.287 -0.030 0.000 0.970 175 K CB 0.154 32.631 32.500 -0.039 0.000 0.773 175 K HN 0.155 nan 8.250 nan 0.000 0.479 176 I N -1.215 119.300 120.570 -0.091 0.000 3.339 176 I HA -0.067 4.102 4.170 -0.001 0.000 0.285 176 I C 0.988 176.879 176.117 -0.378 0.000 1.201 176 I CA 0.616 61.737 61.300 -0.299 0.000 1.434 176 I CB 0.367 38.035 38.000 -0.554 0.000 1.152 176 I HN 0.036 nan 8.210 nan 0.000 0.443 177 Y N 0.695 121.010 120.300 0.025 0.000 2.430 177 Y HA 0.471 5.020 4.550 -0.001 0.000 0.254 177 Y C 1.258 177.170 175.900 0.021 0.000 1.088 177 Y CA 0.205 58.334 58.100 0.048 0.000 1.267 177 Y CB 0.350 38.725 38.460 -0.142 0.000 1.204 177 Y HN 0.148 nan 8.280 nan 0.000 0.515 178 G N 0.432 109.296 108.800 0.107 0.000 2.548 178 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.208 178 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.208 178 G C -1.111 173.790 174.900 0.002 0.000 1.308 178 G CA -0.473 44.664 45.100 0.063 0.000 0.924 178 G HN 0.085 nan 8.290 nan 0.000 0.540 179 D N 1.370 121.775 120.400 0.009 0.000 2.357 179 D HA 0.235 4.874 4.640 -0.001 0.000 0.265 179 D C 1.934 178.197 176.300 -0.061 0.000 1.334 179 D CA 0.266 54.255 54.000 -0.017 0.000 0.984 179 D CB -0.368 40.440 40.800 0.013 0.000 1.077 179 D HN 0.782 nan 8.370 nan 0.000 0.514 180 I N 0.758 121.224 120.570 -0.173 0.000 3.684 180 I HA 0.307 4.477 4.170 -0.001 0.000 0.304 180 I C 1.081 177.131 176.117 -0.111 0.000 1.278 180 I CA -0.179 60.925 61.300 -0.325 0.000 1.272 180 I CB -0.389 37.209 38.000 -0.670 0.000 1.029 180 I HN 0.372 nan 8.210 nan 0.000 0.458 181 G N 2.309 111.087 108.800 -0.037 0.000 2.698 181 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.233 181 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.233 181 G C 0.579 175.493 174.900 0.024 0.000 1.352 181 G CA 0.315 45.424 45.100 0.015 0.000 0.879 181 G HN 0.674 nan 8.290 nan 0.000 0.567 182 S N -0.882 114.863 115.700 0.075 0.000 2.481 182 S HA 0.330 4.799 4.470 -0.001 0.000 0.231 182 S C 2.430 177.103 174.600 0.123 0.000 0.996 182 S CA 1.657 59.936 58.200 0.131 0.000 0.942 182 S CB 0.020 63.346 63.200 0.211 0.000 0.768 182 S HN 2.900 nan 8.310 nan 0.000 0.520 183 G N -0.747 108.081 108.800 0.048 0.000 2.195 183 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.224 183 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.224 183 G C -0.169 174.614 174.900 -0.195 0.000 0.990 183 G CA 0.088 45.126 45.100 -0.103 0.000 0.639 183 G HN 0.549 nan 8.290 nan 0.000 0.514 184 Y N 0.505 120.821 120.300 0.026 0.000 2.420 184 Y HA 0.511 5.060 4.550 -0.001 0.000 0.334 184 Y C -0.931 174.999 175.900 0.050 0.000 1.094 184 Y CA -1.756 56.371 58.100 0.046 0.000 1.126 184 Y CB 1.756 40.243 38.460 0.044 0.000 1.217 184 Y HN -0.080 nan 8.280 nan 0.000 0.462 185 P HA -0.147 nan 4.420 nan 0.000 0.228 185 P C 0.852 178.222 177.300 0.117 0.000 1.151 185 P CA 1.474 64.655 63.100 0.136 0.000 0.770 185 P CB 0.136 31.908 31.700 0.120 0.000 0.786 186 S N -2.050 113.731 115.700 0.136 0.000 2.561 186 S HA -0.029 4.440 4.470 -0.001 0.000 0.225 186 S C 0.779 175.424 174.600 0.074 0.000 0.977 186 S CA 0.072 58.321 58.200 0.082 0.000 0.926 186 S CB -0.665 62.565 63.200 0.050 0.000 0.769 186 S HN 0.014 nan 8.310 nan 0.000 0.533 187 D N 2.052 122.511 120.400 0.099 0.000 2.427 187 D HA 0.404 5.044 4.640 -0.001 0.000 0.226 187 D C -2.081 174.267 176.300 0.079 0.000 1.076 187 D CA -2.562 51.487 54.000 0.083 0.000 0.849 187 D CB 1.804 42.663 40.800 0.099 0.000 1.052 187 D HN -0.088 nan 8.370 nan 0.000 0.515 188 P HA -0.161 nan 4.420 nan 0.000 0.217 188 P C 0.963 178.310 177.300 0.078 0.000 1.148 188 P CA 1.294 64.431 63.100 0.063 0.000 0.834 188 P CB 0.367 32.097 31.700 0.050 0.000 0.783 189 K N -1.340 119.107 120.400 0.078 0.000 2.097 189 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 189 K C 1.918 178.596 176.600 0.130 0.000 1.050 189 K CA 1.543 57.884 56.287 0.091 0.000 0.938 189 K CB -0.644 31.895 32.500 0.065 0.000 0.718 189 K HN 0.156 nan 8.250 nan 0.000 0.442 190 T N 1.489 116.116 114.554 0.121 0.000 2.942 190 T HA -0.008 4.341 4.350 -0.001 0.000 0.265 190 T C 1.766 176.567 174.700 0.168 0.000 1.062 190 T CA 0.624 62.818 62.100 0.157 0.000 1.139 190 T CB 0.053 68.988 68.868 0.111 0.000 0.883 190 T HN 0.035 nan 8.240 nan 0.000 0.468 191 I N 1.536 122.175 120.570 0.115 0.000 2.286 191 I HA -0.044 4.126 4.170 -0.001 0.000 0.245 191 I C 2.389 178.555 176.117 0.082 0.000 1.104 191 I CA 1.306 62.654 61.300 0.080 0.000 1.397 191 I CB -0.973 37.063 38.000 0.061 0.000 1.072 191 I HN 0.248 nan 8.210 nan 0.000 0.417 192 K N 0.741 121.206 120.400 0.108 0.000 2.057 192 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 192 K C 2.379 179.069 176.600 0.150 0.000 1.049 192 K CA 1.525 57.880 56.287 0.113 0.000 0.931 192 K CB -0.364 32.206 32.500 0.117 0.000 0.714 192 K HN 0.110 nan 8.250 nan 0.000 0.440 193 F N 1.839 121.821 119.950 0.053 0.000 2.069 193 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 193 F C 1.660 177.505 175.800 0.074 0.000 1.113 193 F CA 1.535 59.569 58.000 0.056 0.000 1.214 193 F CB -0.447 38.551 39.000 -0.004 0.000 0.978 193 F HN -0.025 nan 8.300 nan 0.000 0.474 194 L N -0.041 120.975 121.223 -0.344 0.000 2.056 194 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 194 L C 2.492 179.292 176.870 -0.117 0.000 1.078 194 L CA 1.641 56.238 54.840 -0.405 0.000 0.749 194 L CB -0.809 41.138 42.059 -0.188 0.000 0.901 194 L HN 0.183 nan 8.230 nan 0.000 0.433 195 E N 0.035 120.218 120.200 -0.029 0.000 2.047 195 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 195 E C 1.748 178.401 176.600 0.089 0.000 0.987 195 E CA 1.246 57.670 56.400 0.039 0.000 0.799 195 E CB -0.010 29.707 29.700 0.029 0.000 0.752 195 E HN 0.441 nan 8.360 nan 0.000 0.449 196 D N -0.057 120.384 120.400 0.069 0.000 2.144 196 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 196 D C 1.686 178.042 176.300 0.092 0.000 0.978 196 D CA 0.843 54.892 54.000 0.081 0.000 0.833 196 D CB -0.307 40.552 40.800 0.098 0.000 0.961 196 D HN 0.189 nan 8.370 nan 0.000 0.470 197 Y N 0.016 120.285 120.300 -0.051 0.000 2.181 197 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 197 Y C 2.174 178.127 175.900 0.088 0.000 1.146 197 Y CA 1.313 59.404 58.100 -0.015 0.000 1.164 197 Y CB -0.326 37.916 38.460 -0.364 0.000 0.982 197 Y HN -0.102 nan 8.280 nan 0.000 0.515 198 F N 0.836 120.853 119.950 0.112 0.000 2.186 198 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 198 F C 2.155 177.959 175.800 0.007 0.000 1.090 198 F CA 1.670 59.715 58.000 0.074 0.000 1.307 198 F CB -0.247 38.771 39.000 0.030 0.000 1.019 198 F HN -0.117 nan 8.300 nan 0.000 0.489 199 K N 0.013 120.504 120.400 0.152 0.000 2.097 199 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 199 K C 2.122 178.660 176.600 -0.104 0.000 1.049 199 K CA 1.572 57.888 56.287 0.048 0.000 0.933 199 K CB -0.133 32.402 32.500 0.059 0.000 0.717 199 K HN 0.235 nan 8.250 nan 0.000 0.442 200 K N 0.037 120.337 120.400 -0.167 0.000 2.044 200 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 200 K C 1.568 177.875 176.600 -0.488 0.000 1.045 200 K CA 1.173 57.260 56.287 -0.333 0.000 0.951 200 K CB 0.109 32.356 32.500 -0.422 0.000 0.738 200 K HN 0.180 nan 8.250 nan 0.000 0.443 201 H N 0.540 119.364 119.070 -0.410 0.000 2.548 201 H HA 0.183 4.739 4.556 -0.001 0.000 0.265 201 H C -0.138 174.964 175.328 -0.377 0.000 0.969 201 H CA 0.324 56.144 56.048 -0.381 0.000 1.155 201 H CB 0.597 30.073 29.762 -0.476 0.000 1.394 201 H HN 0.071 nan 8.280 nan 0.000 0.570 202 K N 0.205 120.329 120.400 -0.460 0.000 3.209 202 K HA -0.213 4.107 4.320 -0.001 0.000 0.289 202 K C -0.347 175.760 176.600 -0.822 0.000 1.191 202 K CA 1.140 56.998 56.287 -0.714 0.000 0.851 202 K CB -2.009 30.285 32.500 -0.344 0.000 1.242 202 K HN 0.727 nan 8.250 nan 0.000 0.480 203 K N -1.353 118.654 120.400 -0.655 0.000 2.575 203 K HA 0.531 4.850 4.320 -0.001 0.000 0.279 203 K C -0.421 176.288 176.600 0.181 0.000 0.969 203 K CA -1.165 55.013 56.287 -0.182 0.000 0.868 203 K CB 1.295 33.792 32.500 -0.005 0.000 1.457 203 K HN -0.072 nan 8.250 nan 0.000 0.426 204 L N 2.334 123.752 121.223 0.325 0.000 2.452 204 L HA 0.340 4.680 4.340 -0.001 0.000 0.267 204 L C -1.757 175.094 176.870 -0.031 0.000 1.188 204 L CA -1.769 53.196 54.840 0.209 0.000 0.821 204 L CB 0.460 42.586 42.059 0.111 0.000 1.102 204 L HN 0.623 nan 8.230 nan 0.000 0.470 205 P HA 0.038 nan 4.420 nan 0.000 0.274 205 P C -0.486 176.608 177.300 -0.343 0.000 1.237 205 P CA -0.385 62.206 63.100 -0.847 0.000 0.793 205 P CB 0.760 31.500 31.700 -1.600 0.000 0.977 206 D N 0.691 120.977 120.400 -0.190 0.000 2.221 206 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 206 D C 1.525 177.741 176.300 -0.140 0.000 0.982 206 D CA 1.357 55.301 54.000 -0.094 0.000 0.857 206 D CB -0.420 40.367 40.800 -0.022 0.000 0.934 206 D HN 0.524 nan 8.370 nan 0.000 0.475 207 I N -2.609 117.814 120.570 -0.245 0.000 3.684 207 I HA 0.288 4.458 4.170 -0.001 0.000 0.304 207 I C 0.738 176.733 176.117 -0.204 0.000 1.278 207 I CA -0.365 60.778 61.300 -0.262 0.000 1.272 207 I CB -0.008 37.709 38.000 -0.472 0.000 1.029 207 I HN -0.242 nan 8.210 nan 0.000 0.458 208 A N 1.984 124.687 122.820 -0.195 0.000 2.354 208 A HA 0.530 4.849 4.320 -0.001 0.000 0.269 208 A C 0.066 177.583 177.584 -0.113 0.000 1.109 208 A CA -0.510 51.433 52.037 -0.156 0.000 0.800 208 A CB 0.277 19.188 19.000 -0.148 0.000 1.045 208 A HN 0.454 nan 8.150 nan 0.000 0.489 209 R N 1.841 122.255 120.500 -0.144 0.000 2.196 209 R HA 0.239 4.578 4.340 -0.001 0.000 0.340 209 R C 1.197 177.585 176.300 0.146 0.000 1.043 209 R CA 0.407 56.466 56.100 -0.068 0.000 0.883 209 R CB 0.662 30.705 30.300 -0.428 0.000 1.078 209 R HN 0.928 nan 8.270 nan 0.000 0.462 210 T N -1.496 113.175 114.554 0.194 0.000 2.881 210 T HA -0.166 4.184 4.350 -0.001 0.000 0.270 210 T C 1.100 175.922 174.700 0.203 0.000 1.068 210 T CA 1.235 63.441 62.100 0.176 0.000 1.131 210 T CB -0.137 68.819 68.868 0.145 0.000 0.871 210 T HN 0.590 nan 8.240 nan 0.000 0.479 211 H N -1.170 118.059 119.070 0.265 0.000 2.539 211 H HA 0.329 4.885 4.556 -0.001 0.000 0.267 211 H C 0.319 175.764 175.328 0.195 0.000 0.982 211 H CA -0.657 55.511 56.048 0.201 0.000 1.146 211 H CB -0.002 29.844 29.762 0.140 0.000 1.382 211 H HN 0.466 nan 8.280 nan 0.000 0.577 212 W N 1.768 123.113 121.300 0.075 0.000 2.218 212 W HA 0.040 4.699 4.660 -0.001 0.000 0.326 212 W C 1.077 177.596 176.519 0.000 0.000 1.276 212 W CA -0.581 56.782 57.345 0.030 0.000 1.210 212 W CB 0.926 30.389 29.460 0.005 0.000 1.143 212 W HN 0.166 nan 8.180 nan 0.000 0.563 213 K N 0.736 121.195 120.400 0.098 0.000 2.034 213 K HA -0.211 4.108 4.320 -0.001 0.000 0.214 213 K C 1.865 178.499 176.600 0.057 0.000 1.051 213 K CA 2.384 58.697 56.287 0.043 0.000 0.931 213 K CB -0.482 32.026 32.500 0.013 0.000 0.715 213 K HN 0.463 nan 8.250 nan 0.000 0.446 214 T N 1.057 115.669 114.554 0.096 0.000 2.665 214 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 214 T C 2.227 176.934 174.700 0.011 0.000 1.035 214 T CA 1.650 63.782 62.100 0.053 0.000 1.151 214 T CB -0.540 68.371 68.868 0.072 0.000 0.862 214 T HN 0.346 nan 8.240 nan 0.000 0.438 215 C N 1.027 120.353 119.300 0.043 0.000 2.466 215 C HA 0.080 4.539 4.460 -0.001 0.000 0.278 215 C C 2.732 177.697 174.990 -0.041 0.000 1.288 215 C CA 0.133 59.147 59.018 -0.007 0.000 1.722 215 C CB -0.778 26.983 27.740 0.035 0.000 2.017 215 C HN 0.601 nan 8.230 nan 0.000 0.488 216 K N 1.227 121.621 120.400 -0.009 0.000 2.026 216 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 216 K C 2.312 178.866 176.600 -0.077 0.000 1.048 216 K CA 1.603 57.859 56.287 -0.051 0.000 0.929 216 K CB -0.232 32.239 32.500 -0.048 0.000 0.713 216 K HN 0.214 nan 8.250 nan 0.000 0.439 217 R N 1.409 121.871 120.500 -0.064 0.000 2.091 217 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 217 R C 2.018 178.239 176.300 -0.132 0.000 1.136 217 R CA 1.673 57.727 56.100 -0.077 0.000 0.959 217 R CB -0.665 29.605 30.300 -0.051 0.000 0.856 217 R HN 0.371 nan 8.270 nan 0.000 0.437 218 I N 0.021 120.480 120.570 -0.184 0.000 2.226 218 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 218 I C 2.068 177.907 176.117 -0.462 0.000 1.100 218 I CA 1.257 62.352 61.300 -0.341 0.000 1.374 218 I CB -0.233 37.518 38.000 -0.416 0.000 1.057 218 I HN 0.177 nan 8.210 nan 0.000 0.413 219 L N 0.079 121.101 121.223 -0.335 0.000 2.056 219 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 219 L C 2.196 178.990 176.870 -0.126 0.000 1.078 219 L CA 1.188 55.893 54.840 -0.226 0.000 0.749 219 L CB -0.714 41.289 42.059 -0.093 0.000 0.901 219 L HN 0.256 nan 8.230 nan 0.000 0.433 220 D N 0.367 120.703 120.400 -0.107 0.000 2.123 220 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 220 D C 2.175 178.437 176.300 -0.062 0.000 0.992 220 D CA 1.247 55.206 54.000 -0.067 0.000 0.833 220 D CB -0.069 40.696 40.800 -0.059 0.000 0.954 220 D HN 0.293 nan 8.370 nan 0.000 0.455 221 K N 0.647 120.991 120.400 -0.093 0.000 2.057 221 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 221 K C 2.261 178.836 176.600 -0.042 0.000 1.049 221 K CA 1.246 57.491 56.287 -0.070 0.000 0.931 221 K CB -0.137 32.310 32.500 -0.088 0.000 0.714 221 K HN 0.112 nan 8.250 nan 0.000 0.440 222 S N 1.064 116.727 115.700 -0.062 0.000 2.442 222 S HA -0.084 4.386 4.470 -0.001 0.000 0.236 222 S C 1.574 176.218 174.600 0.074 0.000 1.007 222 S CA 0.999 59.240 58.200 0.068 0.000 0.965 222 S CB -0.016 63.319 63.200 0.224 0.000 0.773 222 S HN 0.087 nan 8.310 nan 0.000 0.504 223 K N 1.271 121.691 120.400 0.033 0.000 2.404 223 K HA 0.287 4.606 4.320 -0.001 0.000 0.194 223 K C 0.527 177.137 176.600 0.017 0.000 1.023 223 K CA 0.143 56.448 56.287 0.030 0.000 1.094 223 K CB 0.016 32.528 32.500 0.019 0.000 0.841 223 K HN 0.653 nan 8.250 nan 0.000 0.523 224 Q N 0.411 120.218 119.800 0.010 0.000 2.260 224 Q HA 0.202 4.541 4.340 -0.001 0.000 0.238 224 Q C -0.363 175.644 176.000 0.011 0.000 0.948 224 Q CA 0.015 55.821 55.803 0.006 0.000 0.895 224 Q CB 0.909 29.646 28.738 -0.002 0.000 1.218 224 Q HN 0.072 nan 8.270 nan 0.000 0.470 225 T N 0.000 114.559 114.554 0.008 0.000 3.816 225 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 225 T CA 0.000 62.105 62.100 0.009 0.000 1.349 225 T CB 0.000 68.875 68.868 0.011 0.000 0.612 225 T HN 0.000 nan 8.240 nan 0.000 0.658