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 2vee_1_B DATA FIRST_RESID 6 DATA SEQUENCE IPGYTYGETE NRAPFNLEDL KLLKEAVMFT AEDEEYIQKA GEVLEDQVEE DATA SEQUENCE ILDTWYGFVG SHPHLLYYFT SPDGTPNEKY LAAVRKRFSR WILDTSNRSY DATA SEQUENCE DQAWLDYQYE IGLRHHRTKK NQTDNVESVP NIGYRYLVAF IYPITATMKP DATA SEQUENCE FLARKGHTPE EVEKMYQAWF KATTLQVALW SYPYVKYGDF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.210 176.117 0.155 0.000 1.063 6 I CA 0.000 61.355 61.300 0.093 0.000 1.566 6 I CB 0.000 38.013 38.000 0.021 0.000 1.214 7 P HA 0.257 nan 4.420 nan 0.000 0.267 7 P C 0.997 178.395 177.300 0.163 0.000 1.209 7 P CA 0.872 64.048 63.100 0.128 0.000 0.763 7 P CB 0.762 32.523 31.700 0.101 0.000 0.816 8 G N 2.286 111.183 108.800 0.161 0.000 2.268 8 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.240 8 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.240 8 G C -0.044 175.001 174.900 0.242 0.000 1.010 8 G CA -0.308 44.892 45.100 0.168 0.000 0.618 8 G HN 0.568 nan 8.290 nan 0.000 0.516 9 Y N 3.175 123.562 120.300 0.146 0.000 2.587 9 Y HA 0.429 4.980 4.550 0.002 0.000 0.344 9 Y C 1.358 177.333 175.900 0.125 0.000 1.061 9 Y CA 0.939 59.145 58.100 0.176 0.000 1.370 9 Y CB 0.717 39.257 38.460 0.134 0.000 1.163 9 Y HN 0.321 nan 8.280 nan 0.000 0.527 10 T N 2.628 117.099 114.554 -0.138 0.000 3.415 10 T HA 0.134 4.476 4.350 -0.014 0.000 0.282 10 T C -0.414 174.051 174.700 -0.390 0.000 1.007 10 T CA -0.439 61.567 62.100 -0.157 0.000 0.958 10 T CB -1.118 67.767 68.868 0.027 0.000 1.171 10 T HN 0.574 nan 8.240 nan 0.000 0.500 11 Y N 1.994 121.537 120.300 -1.262 0.000 2.717 11 Y HA 0.315 4.860 4.550 -0.008 0.000 0.330 11 Y C 1.524 177.127 175.900 -0.495 0.000 1.217 11 Y CA 1.666 59.005 58.100 -1.267 0.000 1.506 11 Y CB -0.035 37.604 38.460 -1.368 0.000 1.268 11 Y HN 0.645 nan 8.280 nan 0.000 0.561 12 G N 3.830 112.453 108.800 -0.295 0.000 2.176 12 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.253 12 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.253 12 G C 0.001 174.875 174.900 -0.044 0.000 0.979 12 G CA 0.349 45.416 45.100 -0.055 0.000 0.641 12 G HN 0.833 nan 8.290 nan 0.000 0.530 13 E N -0.541 119.619 120.200 -0.068 0.000 4.176 13 E HA 0.265 4.607 4.350 -0.014 0.000 0.222 13 E C 0.913 177.498 176.600 -0.024 0.000 1.142 13 E CA 0.440 56.821 56.400 -0.032 0.000 1.400 13 E CB -0.363 29.326 29.700 -0.018 0.000 1.206 13 E HN 0.434 nan 8.360 nan 0.000 0.413 14 T N -1.656 112.884 114.554 -0.023 0.000 2.942 14 T HA -0.066 4.275 4.350 -0.014 0.000 0.265 14 T C 0.917 175.602 174.700 -0.026 0.000 1.062 14 T CA 0.842 62.934 62.100 -0.014 0.000 1.139 14 T CB -0.180 68.680 68.868 -0.014 0.000 0.883 14 T HN 0.233 nan 8.240 nan 0.000 0.468 15 E N 0.385 120.571 120.200 -0.024 0.000 4.028 15 E HA -0.122 4.220 4.350 -0.014 0.000 0.343 15 E C -0.887 175.698 176.600 -0.024 0.000 0.700 15 E CA 0.742 57.128 56.400 -0.023 0.000 1.288 15 E CB -1.798 27.888 29.700 -0.023 0.000 1.677 15 E HN 0.608 nan 8.360 nan 0.000 0.424 16 N N 0.670 119.357 118.700 -0.021 0.000 2.346 16 N HA 0.313 5.045 4.740 -0.014 0.000 0.289 16 N C -0.393 175.103 175.510 -0.024 0.000 1.027 16 N CA -0.630 52.417 53.050 -0.004 0.000 0.864 16 N CB 1.604 40.123 38.487 0.054 0.000 1.370 16 N HN -0.071 nan 8.380 nan 0.000 0.481 17 R N 0.984 121.439 120.500 -0.074 0.000 2.389 17 R HA 0.441 4.772 4.340 -0.014 0.000 0.295 17 R C 0.020 176.142 176.300 -0.296 0.000 1.075 17 R CA -0.300 55.715 56.100 -0.141 0.000 1.005 17 R CB 0.220 30.441 30.300 -0.131 0.000 0.987 17 R HN 0.688 nan 8.270 nan 0.000 0.452 18 A N 6.551 129.125 122.820 -0.409 0.000 2.531 18 A HA 0.170 4.481 4.320 -0.014 0.000 0.236 18 A C -1.466 175.460 177.584 -1.096 0.000 1.062 18 A CA -0.840 50.622 52.037 -0.957 0.000 0.760 18 A CB -0.020 18.407 19.000 -0.955 0.000 0.995 18 A HN 0.785 nan 8.150 nan 0.000 0.501 19 P HA 0.039 nan 4.420 nan 0.000 0.242 19 P C -0.311 176.574 177.300 -0.692 0.000 1.197 19 P CA 0.677 63.156 63.100 -1.035 0.000 0.765 19 P CB -0.289 30.613 31.700 -1.330 0.000 0.936 20 F N 0.480 120.172 119.950 -0.430 0.000 2.469 20 F HA 0.577 5.095 4.527 -0.015 0.000 0.332 20 F C 0.373 176.117 175.800 -0.093 0.000 1.103 20 F CA -1.686 56.210 58.000 -0.172 0.000 0.979 20 F CB 0.422 39.384 39.000 -0.063 0.000 1.137 20 F HN -0.247 nan 8.300 nan 0.000 0.463 21 N N 2.307 121.106 118.700 0.166 0.000 2.681 21 N HA 0.366 5.098 4.740 -0.014 0.000 0.311 21 N C 0.227 175.837 175.510 0.167 0.000 1.303 21 N CA -0.846 52.278 53.050 0.122 0.000 0.926 21 N CB 0.305 38.827 38.487 0.058 0.000 1.136 21 N HN 0.750 nan 8.380 nan 0.000 0.592 22 L N -1.368 119.929 121.223 0.124 0.000 2.217 22 L HA 0.019 4.350 4.340 -0.014 0.000 0.211 22 L C 2.148 179.072 176.870 0.091 0.000 1.107 22 L CA 0.987 55.897 54.840 0.118 0.000 0.783 22 L CB -0.413 41.705 42.059 0.097 0.000 0.919 22 L HN 0.628 nan 8.230 nan 0.000 0.442 23 E N 0.805 121.051 120.200 0.077 0.000 2.017 23 E HA -0.229 4.113 4.350 -0.014 0.000 0.193 23 E C 1.688 178.325 176.600 0.061 0.000 0.997 23 E CA 1.652 58.087 56.400 0.059 0.000 0.804 23 E CB -0.165 29.564 29.700 0.048 0.000 0.757 23 E HN 0.311 nan 8.360 nan 0.000 0.448 24 D N 0.111 120.560 120.400 0.083 0.000 2.157 24 D HA -0.219 4.413 4.640 -0.014 0.000 0.191 24 D C 2.006 178.342 176.300 0.060 0.000 1.004 24 D CA 1.411 55.462 54.000 0.084 0.000 0.854 24 D CB -0.461 40.436 40.800 0.162 0.000 0.936 24 D HN 0.211 nan 8.370 nan 0.000 0.446 25 L N 1.124 122.402 121.223 0.091 0.000 2.131 25 L HA -0.129 4.203 4.340 -0.014 0.000 0.210 25 L C 2.070 178.969 176.870 0.048 0.000 1.092 25 L CA 1.692 56.580 54.840 0.080 0.000 0.759 25 L CB -0.387 41.760 42.059 0.146 0.000 0.903 25 L HN -0.101 nan 8.230 nan 0.000 0.435 26 K N -0.780 119.650 120.400 0.050 0.000 2.062 26 K HA -0.109 4.203 4.320 -0.014 0.000 0.205 26 K C 2.059 178.674 176.600 0.025 0.000 1.051 26 K CA 1.345 57.656 56.287 0.040 0.000 0.941 26 K CB -0.116 32.408 32.500 0.040 0.000 0.719 26 K HN 0.397 nan 8.250 nan 0.000 0.440 27 L N 0.841 122.073 121.223 0.015 0.000 2.093 27 L HA -0.170 4.162 4.340 -0.014 0.000 0.208 27 L C 2.434 179.292 176.870 -0.019 0.000 1.085 27 L CA 0.356 55.194 54.840 -0.003 0.000 0.755 27 L CB -0.356 41.697 42.059 -0.008 0.000 0.904 27 L HN 0.217 nan 8.230 nan 0.000 0.435 28 L N 0.139 121.346 121.223 -0.027 0.000 2.093 28 L HA -0.167 4.165 4.340 -0.014 0.000 0.208 28 L C 2.445 179.295 176.870 -0.034 0.000 1.085 28 L CA 1.731 56.540 54.840 -0.052 0.000 0.755 28 L CB -0.602 41.415 42.059 -0.070 0.000 0.904 28 L HN 0.102 nan 8.230 nan 0.000 0.435 29 K N -0.625 119.772 120.400 -0.006 0.000 2.057 29 K HA -0.196 4.115 4.320 -0.014 0.000 0.207 29 K C 1.973 178.609 176.600 0.060 0.000 1.049 29 K CA 1.681 57.992 56.287 0.040 0.000 0.931 29 K CB -0.087 32.464 32.500 0.084 0.000 0.714 29 K HN 0.367 nan 8.250 nan 0.000 0.440 30 E N 0.219 120.437 120.200 0.030 0.000 2.085 30 E HA -0.211 4.131 4.350 -0.014 0.000 0.194 30 E C 1.958 178.554 176.600 -0.007 0.000 0.994 30 E CA 1.237 57.645 56.400 0.013 0.000 0.801 30 E CB -0.095 29.606 29.700 0.003 0.000 0.743 30 E HN 0.352 nan 8.360 nan 0.000 0.453 31 A N 0.459 123.265 122.820 -0.022 0.000 1.972 31 A HA -0.109 4.203 4.320 -0.014 0.000 0.219 31 A C 2.217 179.773 177.584 -0.048 0.000 1.169 31 A CA 0.997 53.009 52.037 -0.041 0.000 0.635 31 A CB -0.165 18.800 19.000 -0.058 0.000 0.810 31 A HN 0.215 nan 8.150 nan 0.000 0.446 32 V N -0.741 119.152 119.914 -0.035 0.000 3.596 32 V HA 0.161 4.272 4.120 -0.014 0.000 0.289 32 V C 0.618 176.698 176.094 -0.025 0.000 1.336 32 V CA 0.827 63.098 62.300 -0.048 0.000 1.137 32 V CB -1.051 30.744 31.823 -0.047 0.000 0.966 32 V HN 0.604 nan 8.190 nan 0.000 0.428 33 M N -1.112 118.485 119.600 -0.006 0.000 2.537 33 M HA -0.231 4.241 4.480 -0.014 0.000 0.205 33 M C -0.275 176.038 176.300 0.022 0.000 0.450 33 M CA 0.605 55.896 55.300 -0.014 0.000 0.553 33 M CB -1.485 31.074 32.600 -0.069 0.000 2.046 33 M HN 0.362 nan 8.290 nan 0.000 0.797 34 F N 1.009 120.917 119.950 -0.069 0.000 2.405 34 F HA 0.583 5.101 4.527 -0.016 0.000 0.355 34 F C 0.792 176.562 175.800 -0.050 0.000 1.121 34 F CA 0.514 58.480 58.000 -0.057 0.000 1.112 34 F CB 0.875 39.851 39.000 -0.040 0.000 1.126 34 F HN 0.161 nan 8.300 nan 0.000 0.481 35 T N 1.920 116.275 114.554 -0.332 0.000 2.858 35 T HA 0.613 4.954 4.350 -0.014 0.000 0.285 35 T C 0.973 175.502 174.700 -0.284 0.000 1.052 35 T CA -0.242 61.744 62.100 -0.190 0.000 1.009 35 T CB 1.301 70.085 68.868 -0.139 0.000 1.241 35 T HN 0.598 nan 8.240 nan 0.000 0.542 36 A N 0.281 123.017 122.820 -0.139 0.000 2.024 36 A HA -0.072 4.239 4.320 -0.014 0.000 0.220 36 A C 2.150 179.651 177.584 -0.138 0.000 1.164 36 A CA 1.593 53.560 52.037 -0.118 0.000 0.643 36 A CB -1.034 17.928 19.000 -0.064 0.000 0.806 36 A HN 0.852 nan 8.150 nan 0.000 0.451 37 E N 0.663 120.781 120.200 -0.136 0.000 2.118 37 E HA -0.185 4.156 4.350 -0.014 0.000 0.195 37 E C 1.374 177.925 176.600 -0.081 0.000 0.992 37 E CA 1.455 57.817 56.400 -0.063 0.000 0.804 37 E CB -0.390 29.270 29.700 -0.067 0.000 0.741 37 E HN 0.685 nan 8.360 nan 0.000 0.458 38 D N 0.413 120.590 120.400 -0.371 0.000 2.137 38 D HA -0.111 4.520 4.640 -0.014 0.000 0.202 38 D C 1.868 177.958 176.300 -0.349 0.000 0.970 38 D CA 0.466 54.144 54.000 -0.536 0.000 0.837 38 D CB -0.122 39.838 40.800 -1.399 0.000 0.981 38 D HN 0.259 nan 8.370 nan 0.000 0.475 39 E N 1.067 121.051 120.200 -0.360 0.000 2.108 39 E HA -0.262 4.080 4.350 -0.014 0.000 0.203 39 E C 1.998 178.540 176.600 -0.097 0.000 1.022 39 E CA 1.409 57.729 56.400 -0.134 0.000 0.823 39 E CB 0.087 29.716 29.700 -0.117 0.000 0.744 39 E HN 0.277 nan 8.360 nan 0.000 0.456 40 E N -0.856 119.287 120.200 -0.095 0.000 2.028 40 E HA -0.196 4.146 4.350 -0.014 0.000 0.191 40 E C 1.801 178.315 176.600 -0.142 0.000 0.988 40 E CA 1.097 57.425 56.400 -0.120 0.000 0.799 40 E CB -0.134 29.487 29.700 -0.133 0.000 0.755 40 E HN 0.401 nan 8.360 nan 0.000 0.447 41 Y N -0.218 120.039 120.300 -0.072 0.000 2.457 41 Y HA -0.073 4.468 4.550 -0.014 0.000 0.292 41 Y C 2.071 177.982 175.900 0.019 0.000 1.125 41 Y CA 0.409 58.490 58.100 -0.031 0.000 1.254 41 Y CB 0.159 38.596 38.460 -0.039 0.000 1.012 41 Y HN 0.171 nan 8.280 nan 0.000 0.555 42 I N 0.232 120.896 120.570 0.158 0.000 2.315 42 I HA -0.286 3.876 4.170 -0.014 0.000 0.248 42 I C 1.942 178.136 176.117 0.129 0.000 1.117 42 I CA 1.691 63.110 61.300 0.198 0.000 1.404 42 I CB -0.245 37.893 38.000 0.230 0.000 1.071 42 I HN 0.206 nan 8.210 nan 0.000 0.419 43 Q N -0.279 119.545 119.800 0.040 0.000 2.230 43 Q HA -0.150 4.181 4.340 -0.014 0.000 0.202 43 Q C 2.042 178.031 176.000 -0.018 0.000 0.963 43 Q CA 1.016 56.822 55.803 0.005 0.000 0.866 43 Q CB -0.121 28.596 28.738 -0.035 0.000 0.931 43 Q HN 0.449 nan 8.270 nan 0.000 0.452 44 K N 0.348 120.716 120.400 -0.052 0.000 2.288 44 K HA 0.006 4.318 4.320 -0.014 0.000 0.201 44 K C 1.942 178.513 176.600 -0.048 0.000 1.048 44 K CA 0.770 57.008 56.287 -0.083 0.000 0.956 44 K CB 0.057 32.442 32.500 -0.192 0.000 0.746 44 K HN 0.118 nan 8.250 nan 0.000 0.461 45 A N 1.287 124.124 122.820 0.028 0.000 1.968 45 A HA -0.025 4.286 4.320 -0.014 0.000 0.217 45 A C 2.220 179.810 177.584 0.010 0.000 1.169 45 A CA 1.494 53.551 52.037 0.033 0.000 0.638 45 A CB -0.977 18.107 19.000 0.141 0.000 0.812 45 A HN 0.379 nan 8.150 nan 0.000 0.446 46 G N 0.268 109.089 108.800 0.035 0.000 2.802 46 G HA2 -0.367 3.585 3.960 -0.014 0.000 0.222 46 G HA3 -0.367 3.585 3.960 -0.014 0.000 0.222 46 G C 1.303 176.201 174.900 -0.004 0.000 1.248 46 G CA 1.454 46.568 45.100 0.022 0.000 0.787 46 G HN 0.621 nan 8.290 nan 0.000 0.643 47 E N -0.379 119.818 120.200 -0.006 0.000 2.285 47 E HA 0.095 4.436 4.350 -0.014 0.000 0.194 47 E C 2.687 179.293 176.600 0.010 0.000 0.997 47 E CA 0.358 56.761 56.400 0.005 0.000 0.845 47 E CB 0.114 29.825 29.700 0.019 0.000 0.782 47 E HN 0.303 nan 8.360 nan 0.000 0.491 48 V N 0.982 120.886 119.914 -0.017 0.000 2.307 48 V HA -0.223 3.888 4.120 -0.014 0.000 0.245 48 V C 2.111 178.190 176.094 -0.025 0.000 1.045 48 V CA 1.458 63.749 62.300 -0.015 0.000 1.024 48 V CB -0.325 31.435 31.823 -0.105 0.000 0.651 48 V HN 0.285 nan 8.190 nan 0.000 0.449 49 L N -0.413 120.773 121.223 -0.062 0.000 2.131 49 L HA -0.091 4.241 4.340 -0.014 0.000 0.206 49 L C 2.533 179.341 176.870 -0.104 0.000 1.087 49 L CA 1.312 56.084 54.840 -0.113 0.000 0.767 49 L CB -0.592 41.364 42.059 -0.172 0.000 0.917 49 L HN 0.385 nan 8.230 nan 0.000 0.441 50 E N 0.713 120.877 120.200 -0.060 0.000 2.136 50 E HA -0.318 4.024 4.350 -0.014 0.000 0.202 50 E C 1.462 178.029 176.600 -0.056 0.000 1.019 50 E CA 1.984 58.355 56.400 -0.047 0.000 0.819 50 E CB 0.098 29.785 29.700 -0.022 0.000 0.739 50 E HN 0.383 nan 8.360 nan 0.000 0.458 51 D N -0.575 119.796 120.400 -0.048 0.000 2.224 51 D HA -0.081 4.550 4.640 -0.014 0.000 0.205 51 D C 1.271 177.530 176.300 -0.069 0.000 0.965 51 D CA 0.887 54.861 54.000 -0.043 0.000 0.852 51 D CB 0.145 40.934 40.800 -0.018 0.000 0.947 51 D HN 0.322 nan 8.370 nan 0.000 0.494 52 Q N -0.604 119.131 119.800 -0.110 0.000 2.247 52 Q HA 0.139 4.470 4.340 -0.014 0.000 0.211 52 Q C 1.834 177.654 176.000 -0.301 0.000 0.861 52 Q CA -0.129 55.573 55.803 -0.168 0.000 0.949 52 Q CB 1.084 29.738 28.738 -0.140 0.000 1.115 52 Q HN 0.042 nan 8.270 nan 0.000 0.507 53 V N 1.842 121.610 119.914 -0.243 0.000 2.313 53 V HA -0.319 3.793 4.120 -0.014 0.000 0.253 53 V C 2.130 178.058 176.094 -0.277 0.000 1.070 53 V CA 2.060 64.207 62.300 -0.255 0.000 1.057 53 V CB -0.222 31.524 31.823 -0.129 0.000 0.653 53 V HN 0.407 nan 8.190 nan 0.000 0.450 54 E N -0.514 119.561 120.200 -0.207 0.000 2.107 54 E HA -0.195 4.147 4.350 -0.014 0.000 0.191 54 E C 2.163 178.630 176.600 -0.221 0.000 0.982 54 E CA 1.003 57.291 56.400 -0.187 0.000 0.809 54 E CB -0.173 29.456 29.700 -0.119 0.000 0.756 54 E HN 0.679 nan 8.360 nan 0.000 0.459 55 E N 0.677 120.736 120.200 -0.235 0.000 2.150 55 E HA -0.073 4.269 4.350 -0.014 0.000 0.193 55 E C 2.100 178.458 176.600 -0.402 0.000 0.985 55 E CA 0.528 56.805 56.400 -0.205 0.000 0.814 55 E CB -0.141 29.515 29.700 -0.074 0.000 0.752 55 E HN 0.262 nan 8.360 nan 0.000 0.466 56 I N -0.077 120.035 120.570 -0.762 0.000 2.163 56 I HA -0.233 3.929 4.170 -0.014 0.000 0.240 56 I C 1.757 177.362 176.117 -0.854 0.000 1.081 56 I CA 0.514 61.139 61.300 -1.124 0.000 1.353 56 I CB -0.234 37.008 38.000 -1.262 0.000 1.054 56 I HN 0.121 nan 8.210 nan 0.000 0.407 57 L N 0.694 121.563 121.223 -0.591 0.000 2.051 57 L HA -0.287 4.045 4.340 -0.014 0.000 0.214 57 L C 2.123 178.809 176.870 -0.307 0.000 1.076 57 L CA 1.890 56.473 54.840 -0.428 0.000 0.758 57 L CB -1.223 40.600 42.059 -0.393 0.000 0.890 57 L HN 0.270 nan 8.230 nan 0.000 0.433 58 D N -1.280 118.983 120.400 -0.229 0.000 2.097 58 D HA -0.149 4.483 4.640 -0.014 0.000 0.195 58 D C 2.062 178.383 176.300 0.034 0.000 0.989 58 D CA 1.776 55.736 54.000 -0.068 0.000 0.827 58 D CB -0.181 40.588 40.800 -0.052 0.000 0.966 58 D HN 0.322 nan 8.370 nan 0.000 0.456 59 T N 0.314 114.852 114.554 -0.025 0.000 2.652 59 T HA -0.184 4.158 4.350 -0.014 0.000 0.267 59 T C 1.704 176.552 174.700 0.247 0.000 1.039 59 T CA 1.031 63.177 62.100 0.078 0.000 1.153 59 T CB -0.345 68.548 68.868 0.042 0.000 0.863 59 T HN 0.243 nan 8.240 nan 0.000 0.428 60 W N 0.353 121.729 121.300 0.126 0.000 2.402 60 W HA 0.084 4.738 4.660 -0.010 0.000 0.286 60 W C 2.027 178.737 176.519 0.319 0.000 1.221 60 W CA -0.231 57.232 57.345 0.196 0.000 1.257 60 W CB -1.190 28.308 29.460 0.063 0.000 1.120 60 W HN 0.309 nan 8.180 nan 0.000 0.551 61 Y N 0.262 120.677 120.300 0.191 0.000 2.337 61 Y HA 0.018 4.566 4.550 -0.004 0.000 0.293 61 Y C 2.592 178.550 175.900 0.096 0.000 1.123 61 Y CA 1.005 59.148 58.100 0.071 0.000 1.201 61 Y CB -1.240 37.200 38.460 -0.034 0.000 1.011 61 Y HN -0.095 nan 8.280 nan 0.000 0.545 62 G N -0.727 108.242 108.800 0.282 0.000 2.421 62 G HA2 -0.315 3.636 3.960 -0.014 0.000 0.216 62 G HA3 -0.315 3.636 3.960 -0.014 0.000 0.216 62 G C 1.706 176.766 174.900 0.266 0.000 1.171 62 G CA 0.841 46.069 45.100 0.214 0.000 0.775 62 G HN 0.382 nan 8.290 nan 0.000 0.543 63 F N 1.427 121.506 119.950 0.215 0.000 2.075 63 F HA -0.066 4.451 4.527 -0.016 0.000 0.297 63 F C 2.677 178.649 175.800 0.287 0.000 1.113 63 F CA 1.386 59.535 58.000 0.248 0.000 1.218 63 F CB -0.531 38.592 39.000 0.204 0.000 0.984 63 F HN 0.006 nan 8.300 nan 0.000 0.472 64 V N 0.640 120.583 119.914 0.049 0.000 2.261 64 V HA -0.239 3.873 4.120 -0.014 0.000 0.246 64 V C 2.812 178.871 176.094 -0.059 0.000 1.047 64 V CA 2.041 64.309 62.300 -0.053 0.000 1.015 64 V CB -1.756 30.113 31.823 0.077 0.000 0.642 64 V HN 0.543 nan 8.190 nan 0.000 0.446 65 G N 0.089 108.861 108.800 -0.046 0.000 2.450 65 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.220 65 G HA3 -0.264 3.688 3.960 -0.014 0.000 0.220 65 G C 1.720 176.601 174.900 -0.031 0.000 1.130 65 G CA 1.350 46.417 45.100 -0.055 0.000 0.760 65 G HN 0.672 nan 8.290 nan 0.000 0.557 66 S N -0.665 115.022 115.700 -0.022 0.000 2.562 66 S HA 0.138 4.600 4.470 -0.014 0.000 0.221 66 S C 0.353 174.779 174.600 -0.290 0.000 0.975 66 S CA -0.241 57.888 58.200 -0.118 0.000 0.918 66 S CB -0.080 63.056 63.200 -0.107 0.000 0.772 66 S HN 0.430 nan 8.310 nan 0.000 0.531 67 H N 1.358 120.372 119.070 -0.095 0.000 2.708 67 H HA 0.422 4.969 4.556 -0.015 0.000 0.320 67 H C -2.284 173.026 175.328 -0.029 0.000 0.991 67 H CA -1.797 54.226 56.048 -0.041 0.000 1.243 67 H CB 1.602 31.292 29.762 -0.119 0.000 1.446 67 H HN 0.041 nan 8.280 nan 0.000 0.502 68 P HA -0.148 nan 4.420 nan 0.000 0.221 68 P C 0.924 178.279 177.300 0.091 0.000 1.150 68 P CA 1.167 64.316 63.100 0.081 0.000 0.800 68 P CB 0.072 31.809 31.700 0.063 0.000 0.787 69 H N -2.199 116.870 119.070 -0.003 0.000 2.555 69 H HA 0.175 4.723 4.556 -0.013 0.000 0.269 69 H C 1.434 176.738 175.328 -0.039 0.000 0.988 69 H CA 0.476 56.473 56.048 -0.085 0.000 1.178 69 H CB -0.781 28.934 29.762 -0.078 0.000 1.373 69 H HN 0.099 nan 8.280 nan 0.000 0.588 70 L N -0.655 120.352 121.223 -0.360 0.000 2.445 70 L HA 0.096 4.428 4.340 -0.014 0.000 0.207 70 L C 1.980 178.901 176.870 0.086 0.000 1.053 70 L CA 0.096 54.809 54.840 -0.211 0.000 0.841 70 L CB -0.145 41.697 42.059 -0.363 0.000 1.074 70 L HN 0.227 nan 8.230 nan 0.000 0.479 71 L N 0.110 121.366 121.223 0.055 0.000 2.127 71 L HA -0.273 4.059 4.340 -0.014 0.000 0.211 71 L C 2.495 179.456 176.870 0.151 0.000 1.089 71 L CA 1.846 56.750 54.840 0.106 0.000 0.757 71 L CB -0.843 41.237 42.059 0.035 0.000 0.899 71 L HN 0.255 nan 8.230 nan 0.000 0.434 72 Y N -0.451 119.807 120.300 -0.070 0.000 2.172 72 Y HA -0.399 4.143 4.550 -0.014 0.000 0.280 72 Y C 1.986 177.737 175.900 -0.249 0.000 1.209 72 Y CA 2.327 60.307 58.100 -0.199 0.000 1.171 72 Y CB -0.794 37.452 38.460 -0.356 0.000 0.965 72 Y HN 0.371 nan 8.280 nan 0.000 0.520 73 Y N -1.980 118.233 120.300 -0.144 0.000 2.571 73 Y HA -0.078 4.464 4.550 -0.014 0.000 0.294 73 Y C 1.252 176.949 175.900 -0.339 0.000 1.141 73 Y CA 0.953 58.853 58.100 -0.334 0.000 1.308 73 Y CB -0.456 37.816 38.460 -0.313 0.000 1.002 73 Y HN 0.134 nan 8.280 nan 0.000 0.551 74 F N -0.897 119.062 119.950 0.014 0.000 2.653 74 F HA 0.130 4.649 4.527 -0.012 0.000 0.304 74 F C 1.105 176.988 175.800 0.139 0.000 1.092 74 F CA -0.492 57.570 58.000 0.104 0.000 1.279 74 F CB -0.166 38.774 39.000 -0.101 0.000 1.044 74 F HN -0.237 nan 8.300 nan 0.000 0.564 75 T N -2.122 112.491 114.554 0.098 0.000 2.913 75 T HA 0.407 4.748 4.350 -0.014 0.000 0.287 75 T C 0.613 175.293 174.700 -0.032 0.000 1.008 75 T CA -0.695 61.420 62.100 0.025 0.000 1.067 75 T CB 1.363 70.210 68.868 -0.034 0.000 0.996 75 T HN -0.064 nan 8.240 nan 0.000 0.513 76 S N 3.283 118.973 115.700 -0.017 0.000 2.589 76 S HA 0.197 4.659 4.470 -0.014 0.000 0.265 76 S C -1.337 173.227 174.600 -0.060 0.000 1.342 76 S CA -1.011 57.159 58.200 -0.049 0.000 1.005 76 S CB 0.446 63.631 63.200 -0.025 0.000 0.909 76 S HN 0.623 nan 8.310 nan 0.000 0.555 77 P HA -0.129 nan 4.420 nan 0.000 0.222 77 P C 0.485 177.771 177.300 -0.023 0.000 1.142 77 P CA 1.025 64.094 63.100 -0.052 0.000 0.788 77 P CB -0.114 31.557 31.700 -0.048 0.000 0.767 78 D N -2.515 117.876 120.400 -0.016 0.000 2.328 78 D HA 0.138 4.769 4.640 -0.014 0.000 0.221 78 D C 1.440 177.746 176.300 0.010 0.000 1.072 78 D CA 0.272 54.271 54.000 -0.001 0.000 0.850 78 D CB -0.831 39.967 40.800 -0.003 0.000 0.922 78 D HN 0.174 nan 8.370 nan 0.000 0.516 79 G N 0.294 109.102 108.800 0.013 0.000 2.234 79 G HA2 -0.289 3.662 3.960 -0.014 0.000 0.260 79 G HA3 -0.289 3.662 3.960 -0.014 0.000 0.260 79 G C 0.531 175.449 174.900 0.030 0.000 0.987 79 G CA 0.573 45.693 45.100 0.035 0.000 0.625 79 G HN 0.836 nan 8.290 nan 0.000 0.532 80 T N 0.798 115.364 114.554 0.019 0.000 2.832 80 T HA 0.587 4.928 4.350 -0.014 0.000 0.296 80 T C -2.052 172.666 174.700 0.030 0.000 0.968 80 T CA -1.321 60.791 62.100 0.021 0.000 1.107 80 T CB 2.095 70.972 68.868 0.015 0.000 0.916 80 T HN 0.204 nan 8.240 nan 0.000 0.517 81 P HA 0.066 nan 4.420 nan 0.000 0.263 81 P C -0.375 176.965 177.300 0.066 0.000 1.195 81 P CA -0.243 62.888 63.100 0.053 0.000 0.762 81 P CB 0.292 32.001 31.700 0.015 0.000 0.799 82 N N 3.470 122.245 118.700 0.125 0.000 2.448 82 N HA -0.014 4.718 4.740 -0.014 0.000 0.250 82 N C 0.915 176.518 175.510 0.156 0.000 1.136 82 N CA 0.145 53.277 53.050 0.137 0.000 0.953 82 N CB -0.030 38.551 38.487 0.157 0.000 1.251 82 N HN 0.289 nan 8.380 nan 0.000 0.502 83 E N 2.280 122.533 120.200 0.089 0.000 2.204 83 E HA -0.205 4.137 4.350 -0.014 0.000 0.195 83 E C 1.117 177.778 176.600 0.102 0.000 0.990 83 E CA 0.807 57.249 56.400 0.069 0.000 0.821 83 E CB 0.259 29.986 29.700 0.046 0.000 0.750 83 E HN 0.599 nan 8.360 nan 0.000 0.477 84 K N 0.173 120.647 120.400 0.123 0.000 2.155 84 K HA -0.161 4.151 4.320 -0.014 0.000 0.203 84 K C 2.025 178.760 176.600 0.226 0.000 1.052 84 K CA 0.729 57.098 56.287 0.136 0.000 0.948 84 K CB -0.025 32.537 32.500 0.102 0.000 0.728 84 K HN 0.082 nan 8.250 nan 0.000 0.448 85 Y N 1.671 122.032 120.300 0.102 0.000 2.133 85 Y HA -0.137 4.405 4.550 -0.013 0.000 0.287 85 Y C 1.832 177.872 175.900 0.234 0.000 1.134 85 Y CA 1.168 59.373 58.100 0.175 0.000 1.133 85 Y CB -0.557 38.028 38.460 0.209 0.000 0.987 85 Y HN -0.041 nan 8.280 nan 0.000 0.502 86 L N -0.455 120.843 121.223 0.125 0.000 2.042 86 L HA -0.247 4.085 4.340 -0.014 0.000 0.210 86 L C 2.743 179.679 176.870 0.111 0.000 1.076 86 L CA 1.322 56.075 54.840 -0.144 0.000 0.749 86 L CB -0.971 40.908 42.059 -0.298 0.000 0.893 86 L HN 0.248 nan 8.230 nan 0.000 0.432 87 A N -0.087 122.809 122.820 0.126 0.000 1.865 87 A HA -0.215 4.096 4.320 -0.014 0.000 0.217 87 A C 2.502 180.162 177.584 0.126 0.000 1.191 87 A CA 1.997 54.104 52.037 0.117 0.000 0.623 87 A CB -0.851 18.206 19.000 0.095 0.000 0.826 87 A HN 0.412 nan 8.150 nan 0.000 0.444 88 A N -0.809 122.106 122.820 0.158 0.000 1.898 88 A HA 0.070 4.381 4.320 -0.014 0.000 0.216 88 A C 2.227 179.926 177.584 0.191 0.000 1.181 88 A CA 1.647 53.784 52.037 0.166 0.000 0.620 88 A CB -0.881 18.230 19.000 0.185 0.000 0.819 88 A HN 0.388 nan 8.150 nan 0.000 0.442 89 V N 0.170 120.217 119.914 0.222 0.000 2.343 89 V HA -0.262 3.850 4.120 -0.014 0.000 0.247 89 V C 2.603 178.893 176.094 0.327 0.000 1.051 89 V CA 2.181 64.647 62.300 0.276 0.000 1.036 89 V CB -0.846 31.181 31.823 0.341 0.000 0.654 89 V HN 0.633 nan 8.190 nan 0.000 0.451 90 R N 0.270 120.913 120.500 0.238 0.000 2.113 90 R HA -0.268 4.064 4.340 -0.014 0.000 0.244 90 R C 2.413 178.798 176.300 0.141 0.000 1.142 90 R CA 2.200 58.342 56.100 0.069 0.000 0.953 90 R CB -0.220 29.989 30.300 -0.152 0.000 0.860 90 R HN 0.481 nan 8.270 nan 0.000 0.438 91 K N -0.350 120.128 120.400 0.130 0.000 2.057 91 K HA -0.128 4.183 4.320 -0.014 0.000 0.207 91 K C 2.278 178.966 176.600 0.147 0.000 1.049 91 K CA 1.621 57.972 56.287 0.108 0.000 0.931 91 K CB -0.060 32.490 32.500 0.082 0.000 0.714 91 K HN 0.221 nan 8.250 nan 0.000 0.440 92 R N -0.586 120.042 120.500 0.214 0.000 2.115 92 R HA -0.071 4.261 4.340 -0.014 0.000 0.226 92 R C 2.146 178.665 176.300 0.366 0.000 1.100 92 R CA 0.936 57.195 56.100 0.264 0.000 0.980 92 R CB -0.253 30.231 30.300 0.308 0.000 0.875 92 R HN 0.129 nan 8.270 nan 0.000 0.445 93 F N 1.203 121.310 119.950 0.261 0.000 2.113 93 F HA -0.183 4.333 4.527 -0.019 0.000 0.297 93 F C 2.709 178.793 175.800 0.474 0.000 1.103 93 F CA 1.516 59.732 58.000 0.360 0.000 1.248 93 F CB -0.511 38.668 39.000 0.297 0.000 0.999 93 F HN -0.101 nan 8.300 nan 0.000 0.475 94 S N -0.313 115.720 115.700 0.556 0.000 2.370 94 S HA -0.265 4.197 4.470 -0.014 0.000 0.226 94 S C 2.294 177.078 174.600 0.306 0.000 1.033 94 S CA 1.546 59.960 58.200 0.357 0.000 1.011 94 S CB -0.362 62.925 63.200 0.145 0.000 0.852 94 S HN 0.330 nan 8.310 nan 0.000 0.457 95 R N -0.111 120.524 120.500 0.226 0.000 2.120 95 R HA -0.069 4.262 4.340 -0.014 0.000 0.234 95 R C 1.860 178.323 176.300 0.272 0.000 1.123 95 R CA 1.814 57.971 56.100 0.096 0.000 0.975 95 R CB -1.115 29.065 30.300 -0.201 0.000 0.866 95 R HN 0.710 nan 8.270 nan 0.000 0.446 96 W N 0.279 121.738 121.300 0.265 0.000 2.388 96 W HA -0.052 4.597 4.660 -0.019 0.000 0.294 96 W C 1.443 178.213 176.519 0.420 0.000 1.212 96 W CA 1.327 58.885 57.345 0.354 0.000 1.271 96 W CB -0.160 29.479 29.460 0.297 0.000 1.126 96 W HN 0.067 nan 8.180 nan 0.000 0.535 97 I N 0.634 121.471 120.570 0.444 0.000 2.151 97 I HA -0.389 3.773 4.170 -0.014 0.000 0.243 97 I C 2.380 178.581 176.117 0.140 0.000 1.080 97 I CA 1.754 63.227 61.300 0.289 0.000 1.339 97 I CB -0.774 37.453 38.000 0.378 0.000 1.039 97 I HN 0.050 nan 8.210 nan 0.000 0.409 98 L N -0.068 121.232 121.223 0.128 0.000 2.027 98 L HA -0.216 4.116 4.340 -0.014 0.000 0.206 98 L C 2.210 179.132 176.870 0.087 0.000 1.074 98 L CA 1.228 56.119 54.840 0.085 0.000 0.745 98 L CB -0.750 41.339 42.059 0.051 0.000 0.898 98 L HN 0.188 nan 8.230 nan 0.000 0.433 99 D N -0.321 120.139 120.400 0.101 0.000 2.133 99 D HA -0.183 4.449 4.640 -0.014 0.000 0.195 99 D C 2.171 178.606 176.300 0.225 0.000 0.997 99 D CA 1.793 55.883 54.000 0.151 0.000 0.840 99 D CB -0.252 40.706 40.800 0.264 0.000 0.947 99 D HN 0.266 nan 8.370 nan 0.000 0.452 100 T N -0.303 114.293 114.554 0.069 0.000 2.833 100 T HA -0.070 4.272 4.350 -0.014 0.000 0.269 100 T C 2.077 176.922 174.700 0.242 0.000 1.054 100 T CA 1.249 63.411 62.100 0.104 0.000 1.135 100 T CB -0.068 68.581 68.868 -0.365 0.000 0.869 100 T HN 0.056 nan 8.240 nan 0.000 0.466 101 S N 1.187 117.000 115.700 0.188 0.000 2.425 101 S HA 0.065 4.527 4.470 -0.014 0.000 0.225 101 S C 1.908 176.564 174.600 0.093 0.000 1.024 101 S CA 0.384 58.681 58.200 0.160 0.000 0.951 101 S CB -0.056 63.228 63.200 0.140 0.000 0.796 101 S HN 0.422 nan 8.310 nan 0.000 0.498 102 N N 0.584 119.341 118.700 0.096 0.000 2.482 102 N HA 0.140 4.872 4.740 -0.014 0.000 0.179 102 N C 0.237 175.781 175.510 0.058 0.000 1.039 102 N CA 0.372 53.454 53.050 0.055 0.000 0.884 102 N CB 0.152 38.662 38.487 0.039 0.000 1.113 102 N HN 0.164 nan 8.380 nan 0.000 0.440 103 R N 1.127 121.703 120.500 0.127 0.000 2.539 103 R HA 0.168 4.500 4.340 -0.014 0.000 0.275 103 R C 0.139 176.507 176.300 0.113 0.000 1.077 103 R CA -0.066 56.137 56.100 0.172 0.000 1.097 103 R CB 0.388 30.911 30.300 0.372 0.000 1.018 103 R HN -0.047 nan 8.270 nan 0.000 0.483 104 S N 2.034 117.792 115.700 0.096 0.000 2.528 104 S HA 0.101 4.563 4.470 -0.014 0.000 0.277 104 S C -0.315 174.333 174.600 0.079 0.000 1.297 104 S CA -0.458 57.749 58.200 0.012 0.000 1.052 104 S CB 0.128 63.353 63.200 0.042 0.000 0.917 104 S HN 0.263 nan 8.310 nan 0.000 0.492 105 Y N 4.905 124.970 120.300 -0.391 0.000 2.604 105 Y HA 0.152 4.692 4.550 -0.016 0.000 0.341 105 Y C 0.814 176.629 175.900 -0.141 0.000 1.249 105 Y CA -1.571 56.125 58.100 -0.673 0.000 1.926 105 Y CB -1.530 36.284 38.460 -1.078 0.000 1.941 105 Y HN 0.627 nan 8.280 nan 0.000 0.426 106 D N -1.283 119.261 120.400 0.241 0.000 2.616 106 D HA 0.141 4.773 4.640 -0.014 0.000 0.260 106 D C 1.113 177.591 176.300 0.297 0.000 1.158 106 D CA -0.733 53.402 54.000 0.225 0.000 1.085 106 D CB 0.400 41.307 40.800 0.177 0.000 1.222 106 D HN 0.031 nan 8.370 nan 0.000 0.626 107 Q N -0.153 119.769 119.800 0.203 0.000 2.096 107 Q HA -0.101 4.231 4.340 -0.014 0.000 0.204 107 Q C 1.943 178.034 176.000 0.151 0.000 0.982 107 Q CA 2.729 58.632 55.803 0.166 0.000 0.850 107 Q CB -0.910 27.886 28.738 0.096 0.000 0.901 107 Q HN 0.590 nan 8.270 nan 0.000 0.422 108 A N -0.909 122.003 122.820 0.153 0.000 1.933 108 A HA -0.182 4.130 4.320 -0.014 0.000 0.218 108 A C 1.903 179.465 177.584 -0.036 0.000 1.175 108 A CA 1.403 53.477 52.037 0.061 0.000 0.628 108 A CB -1.215 17.866 19.000 0.135 0.000 0.814 108 A HN 0.725 nan 8.150 nan 0.000 0.444 109 W N 0.481 121.790 121.300 0.015 0.000 2.379 109 W HA -0.103 4.546 4.660 -0.018 0.000 0.307 109 W C 1.745 178.312 176.519 0.080 0.000 1.200 109 W CA 1.777 59.168 57.345 0.077 0.000 1.297 109 W CB -0.278 29.326 29.460 0.239 0.000 1.140 109 W HN 0.237 nan 8.180 nan 0.000 0.507 110 L N 0.407 121.817 121.223 0.312 0.000 2.131 110 L HA -0.231 4.101 4.340 -0.014 0.000 0.210 110 L C 2.140 179.058 176.870 0.081 0.000 1.092 110 L CA 1.501 56.477 54.840 0.228 0.000 0.759 110 L CB -0.853 41.441 42.059 0.391 0.000 0.903 110 L HN -0.054 nan 8.230 nan 0.000 0.435 111 D N -0.868 119.529 120.400 -0.005 0.000 2.144 111 D HA -0.226 4.406 4.640 -0.014 0.000 0.199 111 D C 1.895 178.168 176.300 -0.044 0.000 0.984 111 D CA 1.376 55.344 54.000 -0.054 0.000 0.834 111 D CB -0.011 40.750 40.800 -0.065 0.000 0.955 111 D HN 0.313 nan 8.370 nan 0.000 0.465 112 Y N 1.533 121.649 120.300 -0.305 0.000 2.420 112 Y HA -0.085 4.457 4.550 -0.013 0.000 0.292 112 Y C 2.239 178.010 175.900 -0.214 0.000 1.119 112 Y CA 0.760 58.661 58.100 -0.330 0.000 1.229 112 Y CB 0.113 38.245 38.460 -0.546 0.000 1.026 112 Y HN -0.169 nan 8.280 nan 0.000 0.554 113 Q N -0.773 118.923 119.800 -0.173 0.000 2.061 113 Q HA -0.267 4.065 4.340 -0.014 0.000 0.204 113 Q C 2.072 178.150 176.000 0.131 0.000 0.984 113 Q CA 1.887 57.683 55.803 -0.012 0.000 0.846 113 Q CB -1.361 27.313 28.738 -0.107 0.000 0.902 113 Q HN 0.602 nan 8.270 nan 0.000 0.421 114 Y N 2.007 122.317 120.300 0.017 0.000 2.081 114 Y HA -0.279 4.263 4.550 -0.014 0.000 0.280 114 Y C 2.365 178.131 175.900 -0.223 0.000 1.163 114 Y CA 2.139 60.184 58.100 -0.092 0.000 1.135 114 Y CB -0.428 37.809 38.460 -0.371 0.000 0.970 114 Y HN 0.184 nan 8.280 nan 0.000 0.498 115 E N 0.291 120.254 120.200 -0.395 0.000 2.085 115 E HA -0.200 4.141 4.350 -0.014 0.000 0.194 115 E C 2.123 178.351 176.600 -0.620 0.000 0.994 115 E CA 2.085 58.148 56.400 -0.563 0.000 0.801 115 E CB -0.623 28.742 29.700 -0.559 0.000 0.743 115 E HN 0.636 nan 8.360 nan 0.000 0.453 116 I N -0.287 119.852 120.570 -0.718 0.000 2.315 116 I HA -0.129 4.032 4.170 -0.014 0.000 0.248 116 I C 2.352 178.012 176.117 -0.761 0.000 1.117 116 I CA 0.993 61.788 61.300 -0.842 0.000 1.404 116 I CB -0.594 36.763 38.000 -1.072 0.000 1.071 116 I HN 0.265 nan 8.210 nan 0.000 0.419 117 G N 1.289 109.701 108.800 -0.647 0.000 2.440 117 G HA2 -0.203 3.749 3.960 -0.014 0.000 0.218 117 G HA3 -0.203 3.749 3.960 -0.014 0.000 0.218 117 G C 1.717 176.531 174.900 -0.143 0.000 1.154 117 G CA 0.513 45.482 45.100 -0.218 0.000 0.767 117 G HN 0.256 nan 8.290 nan 0.000 0.552 118 L N -0.286 120.749 121.223 -0.314 0.000 2.042 118 L HA -0.067 4.265 4.340 -0.014 0.000 0.210 118 L C 3.105 179.854 176.870 -0.202 0.000 1.076 118 L CA 1.148 55.808 54.840 -0.301 0.000 0.749 118 L CB -0.290 41.491 42.059 -0.464 0.000 0.893 118 L HN 0.167 nan 8.230 nan 0.000 0.432 119 R N -1.431 118.917 120.500 -0.252 0.000 2.236 119 R HA -0.083 4.249 4.340 -0.014 0.000 0.208 119 R C 1.918 178.059 176.300 -0.264 0.000 1.036 119 R CA 0.600 56.550 56.100 -0.250 0.000 1.001 119 R CB -0.185 29.932 30.300 -0.306 0.000 0.896 119 R HN 0.433 nan 8.270 nan 0.000 0.464 120 H N -1.543 117.410 119.070 -0.195 0.000 2.465 120 H HA 0.033 4.580 4.556 -0.015 0.000 0.289 120 H C 0.527 175.884 175.328 0.048 0.000 1.022 120 H CA 0.675 56.672 56.048 -0.084 0.000 1.340 120 H CB 0.127 29.864 29.762 -0.042 0.000 1.437 120 H HN 0.112 nan 8.280 nan 0.000 0.539 121 H N 0.159 119.185 119.070 -0.074 0.000 2.509 121 H HA 0.101 4.648 4.556 -0.014 0.000 0.359 121 H C 1.556 176.761 175.328 -0.206 0.000 1.253 121 H CA -0.386 55.459 56.048 -0.337 0.000 1.373 121 H CB 0.840 30.222 29.762 -0.634 0.000 1.555 121 H HN 0.171 nan 8.280 nan 0.000 0.586 122 R N 0.204 120.215 120.500 -0.816 0.000 2.189 122 R HA -0.087 4.244 4.340 -0.014 0.000 0.223 122 R C 1.153 177.293 176.300 -0.268 0.000 1.092 122 R CA 1.573 57.395 56.100 -0.464 0.000 0.989 122 R CB -0.676 29.345 30.300 -0.465 0.000 0.876 122 R HN 0.500 nan 8.270 nan 0.000 0.457 123 T N 0.946 115.404 114.554 -0.160 0.000 2.699 123 T HA -0.111 4.231 4.350 -0.014 0.000 0.268 123 T C 1.444 176.084 174.700 -0.100 0.000 1.036 123 T CA 1.787 63.862 62.100 -0.043 0.000 1.147 123 T CB -0.012 68.884 68.868 0.047 0.000 0.862 123 T HN 0.388 nan 8.240 nan 0.000 0.446 124 K N -0.520 119.806 120.400 -0.123 0.000 2.554 124 K HA 0.192 4.504 4.320 -0.014 0.000 0.211 124 K C 0.242 176.762 176.600 -0.134 0.000 1.226 124 K CA -0.214 55.992 56.287 -0.135 0.000 1.025 124 K CB 0.808 33.209 32.500 -0.165 0.000 1.021 124 K HN 0.092 nan 8.250 nan 0.000 0.600 125 K N 2.065 122.382 120.400 -0.139 0.000 2.524 125 K HA -0.083 4.229 4.320 -0.014 0.000 0.279 125 K C -0.085 176.444 176.600 -0.119 0.000 0.993 125 K CA 0.718 56.928 56.287 -0.128 0.000 1.030 125 K CB 0.244 32.670 32.500 -0.123 0.000 0.891 125 K HN 0.163 nan 8.250 nan 0.000 0.488 126 N N 1.834 120.473 118.700 -0.102 0.000 2.972 126 N HA -0.212 4.519 4.740 -0.014 0.000 0.225 126 N C 0.483 175.912 175.510 -0.136 0.000 0.883 126 N CA 1.612 54.553 53.050 -0.182 0.000 1.010 126 N CB -0.815 37.537 38.487 -0.225 0.000 1.052 126 N HN 0.686 nan 8.380 nan 0.000 0.598 127 Q N 0.056 119.799 119.800 -0.095 0.000 2.089 127 Q HA 0.099 4.430 4.340 -0.014 0.000 0.195 127 Q C 1.627 177.600 176.000 -0.045 0.000 0.963 127 Q CA 1.682 57.440 55.803 -0.075 0.000 0.834 127 Q CB -0.059 28.632 28.738 -0.078 0.000 0.906 127 Q HN 0.381 nan 8.270 nan 0.000 0.452 128 T N 1.844 116.381 114.554 -0.029 0.000 2.624 128 T HA -0.173 4.169 4.350 -0.014 0.000 0.268 128 T C 1.007 175.729 174.700 0.037 0.000 1.041 128 T CA 1.783 63.888 62.100 0.009 0.000 1.159 128 T CB -0.268 68.613 68.868 0.020 0.000 0.863 128 T HN 0.267 nan 8.240 nan 0.000 0.434 129 D N 0.484 120.916 120.400 0.054 0.000 2.339 129 D HA 0.091 4.722 4.640 -0.014 0.000 0.217 129 D C 0.639 176.940 176.300 0.000 0.000 1.050 129 D CA 0.060 54.101 54.000 0.068 0.000 0.856 129 D CB -0.309 40.593 40.800 0.171 0.000 0.922 129 D HN 0.366 nan 8.370 nan 0.000 0.518 130 N N 0.545 119.220 118.700 -0.041 0.000 2.727 130 N HA -0.192 4.540 4.740 -0.014 0.000 0.251 130 N C -0.720 174.729 175.510 -0.101 0.000 1.040 130 N CA 0.602 53.614 53.050 -0.063 0.000 0.712 130 N CB -1.420 37.048 38.487 -0.033 0.000 0.912 130 N HN 0.113 nan 8.380 nan 0.000 0.545 131 V N -2.646 117.157 119.914 -0.184 0.000 2.994 131 V HA 0.716 4.827 4.120 -0.014 0.000 0.318 131 V C 0.307 176.243 176.094 -0.263 0.000 1.085 131 V CA -0.942 61.205 62.300 -0.254 0.000 0.998 131 V CB 2.011 33.560 31.823 -0.457 0.000 1.063 131 V HN 0.229 nan 8.190 nan 0.000 0.447 132 E N 1.554 121.618 120.200 -0.226 0.000 2.113 132 E HA 0.676 5.018 4.350 -0.014 0.000 0.273 132 E C -0.529 175.935 176.600 -0.227 0.000 0.924 132 E CA -0.172 56.113 56.400 -0.192 0.000 0.764 132 E CB 1.704 31.330 29.700 -0.125 0.000 1.104 132 E HN 0.811 nan 8.360 nan 0.000 0.406 133 S N 1.512 117.067 115.700 -0.242 0.000 2.790 133 S HA 0.355 4.817 4.470 -0.014 0.000 0.292 133 S C -0.931 173.545 174.600 -0.207 0.000 1.197 133 S CA -0.710 57.348 58.200 -0.237 0.000 0.851 133 S CB 0.948 63.964 63.200 -0.306 0.000 1.217 133 S HN 0.411 nan 8.310 nan 0.000 0.526 134 V N 1.889 121.651 119.914 -0.252 0.000 2.788 134 V HA 0.332 4.444 4.120 -0.014 0.000 0.307 134 V C -1.522 174.497 176.094 -0.125 0.000 1.069 134 V CA -0.388 61.769 62.300 -0.239 0.000 1.173 134 V CB 0.084 31.619 31.823 -0.479 0.000 0.925 134 V HN 0.825 nan 8.190 nan 0.000 0.492 135 P HA -0.068 nan 4.420 nan 0.000 0.222 135 P C 0.323 177.579 177.300 -0.075 0.000 1.147 135 P CA 1.117 64.168 63.100 -0.082 0.000 0.790 135 P CB 0.143 31.802 31.700 -0.068 0.000 0.780 136 N N -0.448 118.259 118.700 0.011 0.000 2.431 136 N HA 0.205 4.937 4.740 -0.014 0.000 0.275 136 N C -1.421 174.236 175.510 0.245 0.000 1.091 136 N CA -0.555 52.527 53.050 0.052 0.000 0.922 136 N CB 1.739 40.227 38.487 0.002 0.000 1.666 136 N HN -0.253 nan 8.380 nan 0.000 0.484 137 I N 1.936 122.610 120.570 0.173 0.000 2.312 137 I HA 0.276 4.438 4.170 -0.014 0.000 0.291 137 I C 1.419 177.652 176.117 0.194 0.000 1.031 137 I CA -0.586 60.702 61.300 -0.020 0.000 1.293 137 I CB 1.108 38.943 38.000 -0.276 0.000 1.403 137 I HN 0.460 nan 8.210 nan 0.000 0.484 138 G N 4.152 113.091 108.800 0.232 0.000 2.340 138 G HA2 -0.097 3.854 3.960 -0.014 0.000 0.245 138 G HA3 -0.097 3.854 3.960 -0.014 0.000 0.245 138 G C 0.366 175.290 174.900 0.039 0.000 1.294 138 G CA -0.106 45.143 45.100 0.249 0.000 0.896 138 G HN 0.712 nan 8.290 nan 0.000 0.522 139 Y N 2.752 122.938 120.300 -0.190 0.000 2.315 139 Y HA -0.274 4.268 4.550 -0.014 0.000 0.288 139 Y C 2.924 178.656 175.900 -0.281 0.000 1.154 139 Y CA 2.221 60.020 58.100 -0.503 0.000 1.229 139 Y CB 0.043 38.106 38.460 -0.661 0.000 0.980 139 Y HN 0.764 nan 8.280 nan 0.000 0.540 140 R N -1.337 118.995 120.500 -0.279 0.000 2.103 140 R HA -0.269 4.063 4.340 -0.014 0.000 0.242 140 R C 1.489 177.542 176.300 -0.411 0.000 1.142 140 R CA 2.269 58.148 56.100 -0.368 0.000 0.960 140 R CB -1.468 28.575 30.300 -0.427 0.000 0.858 140 R HN 0.366 nan 8.270 nan 0.000 0.439 141 Y N 0.634 120.813 120.300 -0.202 0.000 2.395 141 Y HA 0.018 4.560 4.550 -0.014 0.000 0.293 141 Y C 2.098 177.832 175.900 -0.278 0.000 1.123 141 Y CA 0.376 58.369 58.100 -0.179 0.000 1.227 141 Y CB -0.197 38.105 38.460 -0.265 0.000 1.012 141 Y HN -0.031 nan 8.280 nan 0.000 0.552 142 L N -1.089 119.926 121.223 -0.347 0.000 2.046 142 L HA -0.178 4.154 4.340 -0.014 0.000 0.208 142 L C 2.315 178.992 176.870 -0.321 0.000 1.077 142 L CA 1.238 55.839 54.840 -0.398 0.000 0.747 142 L CB -0.903 40.793 42.059 -0.605 0.000 0.896 142 L HN 0.023 nan 8.230 nan 0.000 0.432 143 V N -0.653 118.974 119.914 -0.479 0.000 2.307 143 V HA -0.278 3.834 4.120 -0.014 0.000 0.245 143 V C 2.694 178.768 176.094 -0.034 0.000 1.045 143 V CA 1.524 63.675 62.300 -0.249 0.000 1.024 143 V CB -1.362 30.318 31.823 -0.237 0.000 0.651 143 V HN 0.487 nan 8.190 nan 0.000 0.449 144 A N -0.096 122.742 122.820 0.030 0.000 1.903 144 A HA -0.265 4.047 4.320 -0.014 0.000 0.219 144 A C 2.024 179.778 177.584 0.283 0.000 1.191 144 A CA 2.175 54.321 52.037 0.183 0.000 0.638 144 A CB -0.917 18.258 19.000 0.292 0.000 0.823 144 A HN 0.455 nan 8.150 nan 0.000 0.451 145 F N 0.057 120.039 119.950 0.054 0.000 2.449 145 F HA -0.098 4.420 4.527 -0.016 0.000 0.299 145 F C 1.960 177.764 175.800 0.006 0.000 1.092 145 F CA 0.330 58.366 58.000 0.059 0.000 1.446 145 F CB -0.549 38.478 39.000 0.045 0.000 1.084 145 F HN 0.167 nan 8.300 nan 0.000 0.567 146 I N -1.487 119.155 120.570 0.121 0.000 2.151 146 I HA -0.405 3.757 4.170 -0.014 0.000 0.243 146 I C 2.364 178.468 176.117 -0.022 0.000 1.080 146 I CA 1.699 63.017 61.300 0.031 0.000 1.339 146 I CB -0.615 37.403 38.000 0.030 0.000 1.039 146 I HN 0.112 nan 8.210 nan 0.000 0.409 147 Y N 2.392 122.648 120.300 -0.074 0.000 2.089 147 Y HA -0.161 4.382 4.550 -0.012 0.000 0.282 147 Y C -0.426 175.396 175.900 -0.129 0.000 1.139 147 Y CA 1.829 59.857 58.100 -0.121 0.000 1.123 147 Y CB -1.472 36.933 38.460 -0.092 0.000 0.980 147 Y HN 0.082 nan 8.280 nan 0.000 0.493 148 P HA -0.177 nan 4.420 nan 0.000 0.218 148 P C 1.639 178.847 177.300 -0.153 0.000 1.149 148 P CA 1.553 64.486 63.100 -0.278 0.000 0.817 148 P CB -0.078 31.186 31.700 -0.727 0.000 0.785 149 I N 0.101 120.595 120.570 -0.126 0.000 2.202 149 I HA -0.148 4.013 4.170 -0.014 0.000 0.242 149 I C 2.260 178.655 176.117 0.463 0.000 1.091 149 I CA 1.657 63.013 61.300 0.094 0.000 1.368 149 I CB -1.963 36.061 38.000 0.040 0.000 1.058 149 I HN 0.023 nan 8.210 nan 0.000 0.410 150 T N 1.468 116.150 114.554 0.214 0.000 2.614 150 T HA -0.114 4.227 4.350 -0.014 0.000 0.263 150 T C 2.051 176.877 174.700 0.211 0.000 1.055 150 T CA 1.808 64.048 62.100 0.234 0.000 1.162 150 T CB -0.458 68.234 68.868 -0.292 0.000 0.863 150 T HN 0.424 nan 8.240 nan 0.000 0.414 151 A N 1.721 124.451 122.820 -0.149 0.000 1.933 151 A HA -0.114 4.197 4.320 -0.014 0.000 0.218 151 A C 2.529 180.122 177.584 0.016 0.000 1.175 151 A CA 2.208 54.171 52.037 -0.123 0.000 0.628 151 A CB -1.233 17.379 19.000 -0.646 0.000 0.814 151 A HN 0.652 nan 8.150 nan 0.000 0.444 152 T N -3.701 110.907 114.554 0.091 0.000 3.113 152 T HA 0.001 4.343 4.350 -0.014 0.000 0.263 152 T C 1.468 176.308 174.700 0.234 0.000 1.143 152 T CA 1.413 63.609 62.100 0.159 0.000 1.090 152 T CB -0.230 68.797 68.868 0.265 0.000 0.922 152 T HN 0.199 nan 8.240 nan 0.000 0.521 153 M N 0.801 120.551 119.600 0.250 0.000 2.492 153 M HA 0.339 4.810 4.480 -0.014 0.000 0.262 153 M C 1.951 178.316 176.300 0.109 0.000 1.090 153 M CA 0.865 56.254 55.300 0.147 0.000 1.110 153 M CB -0.361 32.134 32.600 -0.175 0.000 1.407 153 M HN 0.222 nan 8.290 nan 0.000 0.470 154 K N 0.222 120.648 120.400 0.043 0.000 2.002 154 K HA -0.072 4.240 4.320 -0.014 0.000 0.209 154 K C -1.068 175.432 176.600 -0.167 0.000 1.048 154 K CA 1.588 57.798 56.287 -0.128 0.000 0.930 154 K CB -1.124 31.113 32.500 -0.437 0.000 0.714 154 K HN 0.189 nan 8.250 nan 0.000 0.438 155 P HA -0.120 nan 4.420 nan 0.000 0.219 155 P C 0.540 177.625 177.300 -0.359 0.000 1.146 155 P CA 1.143 64.030 63.100 -0.355 0.000 0.808 155 P CB 0.002 31.389 31.700 -0.522 0.000 0.779 156 F N -1.427 118.450 119.950 -0.121 0.000 2.407 156 F HA 0.009 4.533 4.527 -0.005 0.000 0.299 156 F C 2.037 177.771 175.800 -0.110 0.000 1.097 156 F CA 0.876 58.798 58.000 -0.130 0.000 1.422 156 F CB -1.093 37.794 39.000 -0.188 0.000 1.067 156 F HN -0.171 nan 8.300 nan 0.000 0.539 157 L N -0.833 120.416 121.223 0.043 0.000 2.341 157 L HA 0.062 4.393 4.340 -0.014 0.000 0.214 157 L C 2.295 179.163 176.870 -0.003 0.000 1.115 157 L CA 0.626 55.468 54.840 0.003 0.000 0.820 157 L CB -0.621 41.449 42.059 0.018 0.000 0.944 157 L HN 0.068 nan 8.230 nan 0.000 0.452 158 A N -0.876 121.932 122.820 -0.020 0.000 2.238 158 A HA 0.013 4.325 4.320 -0.014 0.000 0.208 158 A C 2.159 179.753 177.584 0.017 0.000 1.177 158 A CA 0.397 52.428 52.037 -0.011 0.000 0.804 158 A CB -0.197 18.767 19.000 -0.060 0.000 0.823 158 A HN 0.114 nan 8.150 nan 0.000 0.482 159 R N -0.660 119.860 120.500 0.034 0.000 2.237 159 R HA 0.164 4.496 4.340 -0.014 0.000 0.195 159 R C 0.693 177.037 176.300 0.074 0.000 0.956 159 R CA 0.630 56.752 56.100 0.036 0.000 1.029 159 R CB -0.007 30.316 30.300 0.039 0.000 0.972 159 R HN 0.222 nan 8.270 nan 0.000 0.493 160 K N -0.619 119.871 120.400 0.150 0.000 2.444 160 K HA 0.177 4.488 4.320 -0.014 0.000 0.193 160 K C 0.525 177.185 176.600 0.100 0.000 1.024 160 K CA 0.606 56.997 56.287 0.173 0.000 1.077 160 K CB 0.179 32.869 32.500 0.317 0.000 0.833 160 K HN 0.307 nan 8.250 nan 0.000 0.517 161 G N 0.920 109.784 108.800 0.108 0.000 2.143 161 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.248 161 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.248 161 G C -0.133 174.772 174.900 0.008 0.000 0.991 161 G CA 0.010 45.126 45.100 0.027 0.000 0.689 161 G HN 0.471 nan 8.290 nan 0.000 0.522 162 H N 0.013 119.090 119.070 0.013 0.000 2.801 162 H HA 0.290 4.836 4.556 -0.016 0.000 0.377 162 H C 1.185 176.528 175.328 0.024 0.000 1.304 162 H CA 1.013 57.076 56.048 0.024 0.000 1.451 162 H CB 0.510 30.297 29.762 0.042 0.000 1.474 162 H HN 0.267 nan 8.280 nan 0.000 0.620 163 T N 2.009 116.655 114.554 0.152 0.000 2.888 163 T HA -0.008 4.334 4.350 -0.014 0.000 0.301 163 T C -1.339 173.417 174.700 0.092 0.000 1.001 163 T CA -1.498 60.658 62.100 0.094 0.000 1.147 163 T CB 0.478 69.393 68.868 0.079 0.000 0.931 163 T HN 0.418 nan 8.240 nan 0.000 0.541 164 P HA -0.183 nan 4.420 nan 0.000 0.218 164 P C 1.218 178.538 177.300 0.032 0.000 1.146 164 P CA 1.324 64.445 63.100 0.035 0.000 0.813 164 P CB 0.065 31.774 31.700 0.015 0.000 0.778 165 E N 0.517 120.738 120.200 0.036 0.000 2.107 165 E HA -0.186 4.156 4.350 -0.014 0.000 0.191 165 E C 1.977 178.588 176.600 0.018 0.000 0.982 165 E CA 0.796 57.206 56.400 0.017 0.000 0.809 165 E CB -0.638 29.071 29.700 0.015 0.000 0.756 165 E HN 0.216 nan 8.360 nan 0.000 0.459 166 E N 0.609 120.867 120.200 0.096 0.000 2.106 166 E HA -0.123 4.219 4.350 -0.014 0.000 0.192 166 E C 2.258 178.947 176.600 0.149 0.000 0.984 166 E CA 1.127 57.652 56.400 0.207 0.000 0.806 166 E CB 0.188 30.055 29.700 0.279 0.000 0.750 166 E HN 0.179 nan 8.360 nan 0.000 0.458 167 V N 1.146 121.117 119.914 0.095 0.000 2.287 167 V HA -0.252 3.860 4.120 -0.014 0.000 0.248 167 V C 2.341 178.482 176.094 0.079 0.000 1.053 167 V CA 2.070 64.409 62.300 0.066 0.000 1.027 167 V CB -0.424 31.420 31.823 0.036 0.000 0.646 167 V HN 0.203 nan 8.190 nan 0.000 0.447 168 E N 0.442 120.669 120.200 0.046 0.000 2.150 168 E HA -0.187 4.154 4.350 -0.014 0.000 0.193 168 E C 2.075 178.689 176.600 0.024 0.000 0.985 168 E CA 1.359 57.800 56.400 0.068 0.000 0.814 168 E CB -0.179 29.539 29.700 0.030 0.000 0.752 168 E HN 0.563 nan 8.360 nan 0.000 0.466 169 K N -0.852 119.453 120.400 -0.158 0.000 2.296 169 K HA 0.089 4.401 4.320 -0.014 0.000 0.200 169 K C 2.035 178.513 176.600 -0.204 0.000 1.048 169 K CA 0.843 56.871 56.287 -0.432 0.000 0.966 169 K CB 0.042 31.783 32.500 -1.266 0.000 0.754 169 K HN 0.177 nan 8.250 nan 0.000 0.466 170 M N -0.834 118.805 119.600 0.064 0.000 2.160 170 M HA -0.100 4.372 4.480 -0.014 0.000 0.264 170 M C 1.968 178.436 176.300 0.279 0.000 1.073 170 M CA 1.349 56.788 55.300 0.232 0.000 1.142 170 M CB -0.229 32.498 32.600 0.210 0.000 1.358 170 M HN 0.118 nan 8.290 nan 0.000 0.422 171 Y N 1.658 122.042 120.300 0.139 0.000 2.181 171 Y HA -0.250 4.291 4.550 -0.016 0.000 0.288 171 Y C 2.490 178.554 175.900 0.274 0.000 1.146 171 Y CA 1.663 59.883 58.100 0.200 0.000 1.164 171 Y CB -0.294 38.237 38.460 0.117 0.000 0.982 171 Y HN 0.198 nan 8.280 nan 0.000 0.515 172 Q N 0.114 119.989 119.800 0.125 0.000 2.124 172 Q HA -0.151 4.181 4.340 -0.014 0.000 0.202 172 Q C 2.540 178.570 176.000 0.051 0.000 0.977 172 Q CA 1.433 57.254 55.803 0.030 0.000 0.850 172 Q CB -0.799 27.942 28.738 0.005 0.000 0.901 172 Q HN 0.631 nan 8.270 nan 0.000 0.429 173 A N 0.602 123.482 122.820 0.101 0.000 1.898 173 A HA -0.162 4.150 4.320 -0.014 0.000 0.216 173 A C 1.848 179.609 177.584 0.295 0.000 1.181 173 A CA 0.955 53.090 52.037 0.164 0.000 0.620 173 A CB -1.069 18.032 19.000 0.168 0.000 0.819 173 A HN 0.604 nan 8.150 nan 0.000 0.442 174 W N -0.258 121.126 121.300 0.139 0.000 2.355 174 W HA -0.229 4.423 4.660 -0.013 0.000 0.309 174 W C 1.853 178.479 176.519 0.178 0.000 1.206 174 W CA 1.919 59.359 57.345 0.158 0.000 1.284 174 W CB -0.486 29.065 29.460 0.152 0.000 1.145 174 W HN 0.404 nan 8.180 nan 0.000 0.502 175 F N 2.159 122.078 119.950 -0.051 0.000 2.065 175 F HA -0.244 4.275 4.527 -0.014 0.000 0.298 175 F C 2.249 177.975 175.800 -0.123 0.000 1.112 175 F CA 2.266 60.166 58.000 -0.167 0.000 1.212 175 F CB -0.869 37.959 39.000 -0.285 0.000 0.975 175 F HN -0.136 nan 8.300 nan 0.000 0.476 176 K N -0.007 120.459 120.400 0.110 0.000 2.026 176 K HA -0.103 4.209 4.320 -0.014 0.000 0.208 176 K C 2.314 178.935 176.600 0.035 0.000 1.048 176 K CA 1.407 57.715 56.287 0.034 0.000 0.929 176 K CB -0.609 32.004 32.500 0.189 0.000 0.713 176 K HN 0.292 nan 8.250 nan 0.000 0.439 177 A N 1.074 123.915 122.820 0.034 0.000 1.902 177 A HA -0.165 4.147 4.320 -0.014 0.000 0.217 177 A C 2.243 179.700 177.584 -0.213 0.000 1.181 177 A CA 2.083 54.055 52.037 -0.108 0.000 0.623 177 A CB -1.005 17.946 19.000 -0.082 0.000 0.818 177 A HN 0.272 nan 8.150 nan 0.000 0.443 178 T N -0.072 114.301 114.554 -0.300 0.000 2.643 178 T HA -0.135 4.207 4.350 -0.014 0.000 0.264 178 T C 2.053 176.648 174.700 -0.175 0.000 1.045 178 T CA 2.021 63.975 62.100 -0.243 0.000 1.155 178 T CB -0.753 67.977 68.868 -0.230 0.000 0.863 178 T HN 0.556 nan 8.240 nan 0.000 0.420 179 T N 2.704 117.229 114.554 -0.048 0.000 2.665 179 T HA -0.112 4.230 4.350 -0.014 0.000 0.268 179 T C 1.940 176.560 174.700 -0.133 0.000 1.035 179 T CA 1.304 63.382 62.100 -0.036 0.000 1.151 179 T CB -0.615 68.288 68.868 0.058 0.000 0.862 179 T HN 0.174 nan 8.240 nan 0.000 0.438 180 L N 0.987 122.127 121.223 -0.139 0.000 2.042 180 L HA -0.142 4.189 4.340 -0.014 0.000 0.210 180 L C 2.441 179.167 176.870 -0.239 0.000 1.076 180 L CA 1.811 56.556 54.840 -0.158 0.000 0.749 180 L CB -0.682 41.286 42.059 -0.152 0.000 0.893 180 L HN 0.259 nan 8.230 nan 0.000 0.432 181 Q N -1.161 118.434 119.800 -0.341 0.000 2.046 181 Q HA -0.157 4.175 4.340 -0.014 0.000 0.200 181 Q C 2.218 177.492 176.000 -1.210 0.000 0.975 181 Q CA 1.891 57.293 55.803 -0.668 0.000 0.836 181 Q CB -0.275 28.114 28.738 -0.582 0.000 0.896 181 Q HN 0.476 nan 8.270 nan 0.000 0.428 182 V N 1.222 120.543 119.914 -0.988 0.000 2.324 182 V HA -0.338 3.774 4.120 -0.014 0.000 0.250 182 V C 2.302 178.270 176.094 -0.210 0.000 1.060 182 V CA 1.870 63.775 62.300 -0.659 0.000 1.042 182 V CB -1.098 30.512 31.823 -0.354 0.000 0.650 182 V HN 0.431 nan 8.190 nan 0.000 0.450 183 A N -0.299 122.417 122.820 -0.174 0.000 1.892 183 A HA -0.228 4.084 4.320 -0.014 0.000 0.218 183 A C 2.205 179.827 177.584 0.063 0.000 1.188 183 A CA 2.163 54.178 52.037 -0.035 0.000 0.631 183 A CB -0.590 18.351 19.000 -0.099 0.000 0.822 183 A HN 0.528 nan 8.150 nan 0.000 0.447 184 L N -2.105 119.068 121.223 -0.083 0.000 2.217 184 L HA -0.148 4.184 4.340 -0.014 0.000 0.211 184 L C 2.244 179.276 176.870 0.271 0.000 1.107 184 L CA 0.441 55.245 54.840 -0.060 0.000 0.783 184 L CB -0.374 41.464 42.059 -0.368 0.000 0.919 184 L HN 0.581 nan 8.230 nan 0.000 0.442 185 W N -0.326 121.029 121.300 0.092 0.000 2.699 185 W HA -0.029 4.621 4.660 -0.017 0.000 0.249 185 W C 2.769 179.428 176.519 0.234 0.000 1.280 185 W CA 0.749 58.180 57.345 0.143 0.000 1.345 185 W CB -1.339 28.140 29.460 0.032 0.000 1.128 185 W HN 0.283 nan 8.180 nan 0.000 0.642 186 S N -1.297 114.606 115.700 0.339 0.000 2.474 186 S HA -0.237 4.224 4.470 -0.014 0.000 0.235 186 S C 1.736 176.380 174.600 0.073 0.000 0.997 186 S CA 0.725 58.854 58.200 -0.118 0.000 0.949 186 S CB -1.067 61.957 63.200 -0.293 0.000 0.766 186 S HN 0.284 nan 8.310 nan 0.000 0.517 187 Y N 4.246 124.553 120.300 0.013 0.000 2.053 187 Y HA -0.108 4.434 4.550 -0.014 0.000 0.277 187 Y C -0.650 175.163 175.900 -0.146 0.000 1.159 187 Y CA 2.454 60.378 58.100 -0.293 0.000 1.125 187 Y CB -1.192 37.024 38.460 -0.406 0.000 0.969 187 Y HN 0.288 nan 8.280 nan 0.000 0.492 188 P HA -0.155 nan 4.420 nan 0.000 0.226 188 P C 0.797 177.661 177.300 -0.726 0.000 1.153 188 P CA 1.658 64.560 63.100 -0.331 0.000 0.777 188 P CB -0.309 31.125 31.700 -0.444 0.000 0.794 189 Y N -0.155 119.874 120.300 -0.452 0.000 2.286 189 Y HA -0.009 4.532 4.550 -0.015 0.000 0.293 189 Y C 1.664 177.436 175.900 -0.214 0.000 1.124 189 Y CA 0.264 58.191 58.100 -0.289 0.000 1.178 189 Y CB -0.675 37.647 38.460 -0.229 0.000 1.010 189 Y HN -0.304 nan 8.280 nan 0.000 0.536 190 V N 1.742 121.589 119.914 -0.112 0.000 2.649 190 V HA 0.030 4.141 4.120 -0.014 0.000 0.292 190 V C 0.084 176.109 176.094 -0.115 0.000 1.055 190 V CA -1.364 60.875 62.300 -0.102 0.000 1.023 190 V CB 1.108 32.885 31.823 -0.076 0.000 0.992 190 V HN 0.130 nan 8.190 nan 0.000 0.480 191 K N 3.554 123.926 120.400 -0.047 0.000 2.472 191 K HA 0.015 4.327 4.320 -0.014 0.000 0.280 191 K C -0.179 176.412 176.600 -0.014 0.000 1.028 191 K CA 0.084 56.366 56.287 -0.009 0.000 1.045 191 K CB 0.001 32.510 32.500 0.015 0.000 0.902 191 K HN 0.605 nan 8.250 nan 0.000 0.478 192 Y N 2.028 122.263 120.300 -0.109 0.000 2.954 192 Y HA -0.183 4.359 4.550 -0.014 0.000 0.351 192 Y C 1.361 177.233 175.900 -0.046 0.000 1.282 192 Y CA 2.015 60.054 58.100 -0.101 0.000 1.614 192 Y CB -0.105 38.321 38.460 -0.058 0.000 1.183 192 Y HN 0.944 nan 8.280 nan 0.000 0.566 193 G N 4.054 112.535 108.800 -0.532 0.000 2.176 193 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.253 193 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.253 193 G C 0.576 175.395 174.900 -0.134 0.000 0.979 193 G CA 0.385 45.268 45.100 -0.362 0.000 0.641 193 G HN 0.636 nan 8.290 nan 0.000 0.530 194 D N -0.926 119.421 120.400 -0.088 0.000 2.389 194 D HA 0.256 4.888 4.640 -0.014 0.000 0.206 194 D C 1.078 177.364 176.300 -0.023 0.000 1.055 194 D CA -0.342 53.631 54.000 -0.045 0.000 0.856 194 D CB 0.172 40.953 40.800 -0.032 0.000 0.957 194 D HN 0.449 nan 8.370 nan 0.000 0.509 195 F N 0.000 119.851 119.950 -0.165 0.000 2.286 195 F HA 0.000 4.518 4.527 -0.014 0.000 0.279 195 F CA 0.000 57.926 58.000 -0.123 0.000 1.383 195 F CB 0.000 38.907 39.000 -0.155 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574