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 2f54_1_D DATA FIRST_RESID 1 DATA SEQUENCE QQVTQIPAAL SVPEGENLVL NcSFTDSAIY NLQWFRQDPG GKLTSLLLIQ DATA SEQUENCE SSQREQTSGR LNASLDKSAG SSTLYIAASQ PGDSATYLcA VRPTSGGSYI DATA SEQUENCE PTFGRGTSLI VHPYIQNPDP AVYQLRDSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF NNSIIPEDTF DATA SEQUENCE FPSPE 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.039 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 2 Q N 0.833 120.669 119.800 0.060 0.000 2.274 2 Q HA 0.651 4.991 4.340 -0.000 0.000 0.268 2 Q C -1.485 174.564 176.000 0.082 0.000 1.015 2 Q CA -0.698 55.138 55.803 0.056 0.000 0.775 2 Q CB 3.150 31.913 28.738 0.042 0.000 1.256 2 Q HN 0.121 nan 8.270 nan 0.000 0.442 3 V N 2.435 122.390 119.914 0.069 0.000 2.370 3 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 3 V C -0.178 175.955 176.094 0.064 0.000 1.029 3 V CA -0.237 62.111 62.300 0.080 0.000 0.870 3 V CB 1.619 33.462 31.823 0.034 0.000 0.984 3 V HN 0.754 nan 8.190 nan 0.000 0.451 4 T N 5.280 119.876 114.554 0.070 0.000 2.829 4 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 4 T C -0.643 174.096 174.700 0.066 0.000 0.999 4 T CA -0.642 61.492 62.100 0.057 0.000 0.983 4 T CB 1.533 70.427 68.868 0.044 0.000 0.968 4 T HN 0.684 nan 8.240 nan 0.000 0.446 5 Q N 2.510 122.352 119.800 0.069 0.000 2.533 5 Q HA 0.519 4.859 4.340 -0.000 0.000 0.251 5 Q C -1.144 174.907 176.000 0.084 0.000 0.966 5 Q CA -0.736 55.122 55.803 0.092 0.000 0.714 5 Q CB 1.118 29.922 28.738 0.109 0.000 1.284 5 Q HN 0.666 nan 8.270 nan 0.000 0.478 6 I N -1.715 118.899 120.570 0.073 0.000 2.730 6 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 6 I C -2.801 173.345 176.117 0.049 0.000 1.089 6 I CA -3.033 58.301 61.300 0.057 0.000 1.041 6 I CB 0.683 38.708 38.000 0.042 0.000 1.235 6 I HN 0.144 nan 8.210 nan 0.000 0.423 7 P HA 0.204 nan 4.420 nan 0.000 0.266 7 P C 0.400 177.734 177.300 0.057 0.000 1.195 7 P CA -0.068 63.057 63.100 0.042 0.000 0.768 7 P CB 0.807 32.527 31.700 0.033 0.000 0.838 8 A N 2.271 125.124 122.820 0.055 0.000 2.066 8 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 8 A C 1.014 178.640 177.584 0.070 0.000 1.157 8 A CA 1.485 53.560 52.037 0.064 0.000 0.670 8 A CB -0.466 18.566 19.000 0.053 0.000 0.804 8 A HN 0.638 nan 8.150 nan 0.000 0.453 9 A N -1.202 121.655 122.820 0.062 0.000 2.435 9 A HA 0.718 5.038 4.320 -0.000 0.000 0.304 9 A C -1.352 176.267 177.584 0.059 0.000 1.064 9 A CA -0.456 51.620 52.037 0.066 0.000 0.727 9 A CB 1.337 20.374 19.000 0.062 0.000 1.284 9 A HN 0.716 nan 8.150 nan 0.000 0.415 10 L N 1.160 122.420 121.223 0.062 0.000 2.516 10 L HA 0.677 5.016 4.340 -0.000 0.000 0.267 10 L C -0.504 176.407 176.870 0.069 0.000 0.957 10 L CA 0.193 55.063 54.840 0.049 0.000 0.860 10 L CB 2.028 44.099 42.059 0.019 0.000 1.265 10 L HN 0.716 nan 8.230 nan 0.000 0.403 11 S N 4.713 120.468 115.700 0.091 0.000 2.552 11 S HA 0.931 5.401 4.470 -0.000 0.000 0.314 11 S C -0.961 173.726 174.600 0.145 0.000 1.099 11 S CA -0.040 58.258 58.200 0.162 0.000 1.070 11 S CB 0.967 64.300 63.200 0.221 0.000 0.998 11 S HN 1.050 nan 8.310 nan 0.000 0.474 12 V N 2.044 122.068 119.914 0.182 0.000 3.188 12 V HA 0.869 4.988 4.120 -0.000 0.000 0.305 12 V C -3.090 173.109 176.094 0.175 0.000 1.232 12 V CA -2.491 59.885 62.300 0.126 0.000 1.043 12 V CB 1.852 33.710 31.823 0.058 0.000 1.068 12 V HN 0.670 nan 8.190 nan 0.000 0.439 13 P HA 0.367 nan 4.420 nan 0.000 0.286 13 P C -0.589 176.753 177.300 0.071 0.000 1.261 13 P CA -0.202 62.967 63.100 0.115 0.000 0.821 13 P CB 0.855 32.600 31.700 0.075 0.000 1.013 14 E N 0.890 121.137 120.200 0.079 0.000 2.437 14 E HA 0.253 4.602 4.350 -0.000 0.000 0.263 14 E C 0.796 177.397 176.600 0.002 0.000 1.030 14 E CA 0.015 56.441 56.400 0.042 0.000 0.934 14 E CB -0.575 29.156 29.700 0.053 0.000 0.943 14 E HN 0.769 nan 8.360 nan 0.000 0.444 15 G N 2.160 110.954 108.800 -0.011 0.000 2.254 15 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.225 15 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.225 15 G C -0.101 174.779 174.900 -0.033 0.000 1.003 15 G CA 0.081 45.159 45.100 -0.036 0.000 0.622 15 G HN 0.605 nan 8.290 nan 0.000 0.507 16 E N 1.734 121.921 120.200 -0.021 0.000 2.289 16 E HA 0.300 4.649 4.350 -0.000 0.000 0.278 16 E C -0.228 176.364 176.600 -0.014 0.000 1.032 16 E CA -0.641 55.748 56.400 -0.018 0.000 0.854 16 E CB 0.465 30.160 29.700 -0.010 0.000 1.046 16 E HN 0.324 nan 8.360 nan 0.000 0.409 17 N N 2.952 121.645 118.700 -0.011 0.000 2.513 17 N HA 0.167 4.907 4.740 -0.000 0.000 0.268 17 N C -0.360 175.149 175.510 -0.002 0.000 1.180 17 N CA 0.007 53.055 53.050 -0.003 0.000 0.948 17 N CB 0.581 39.072 38.487 0.006 0.000 1.083 17 N HN 0.262 nan 8.380 nan 0.000 0.455 18 L N -1.222 119.992 121.223 -0.015 0.000 2.277 18 L HA 0.831 5.171 4.340 -0.000 0.000 0.254 18 L C -0.592 176.225 176.870 -0.089 0.000 1.044 18 L CA -1.077 53.735 54.840 -0.047 0.000 0.842 18 L CB 0.879 42.893 42.059 -0.076 0.000 1.422 18 L HN 0.117 nan 8.230 nan 0.000 0.422 19 V N 1.101 120.929 119.914 -0.143 0.000 2.789 19 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 19 V C -0.656 175.290 176.094 -0.246 0.000 1.073 19 V CA -0.420 61.721 62.300 -0.265 0.000 0.921 19 V CB 1.922 33.618 31.823 -0.211 0.000 1.009 19 V HN 0.664 nan 8.190 nan 0.000 0.426 20 L N 3.986 125.010 121.223 -0.331 0.000 2.349 20 L HA 0.542 4.881 4.340 -0.000 0.000 0.278 20 L C -0.164 176.693 176.870 -0.022 0.000 0.996 20 L CA -0.357 54.380 54.840 -0.172 0.000 0.825 20 L CB 1.846 43.756 42.059 -0.248 0.000 1.243 20 L HN 0.656 nan 8.230 nan 0.000 0.412 21 N N 1.727 120.487 118.700 0.101 0.000 2.493 21 N HA 0.597 5.337 4.740 -0.000 0.000 0.275 21 N C -0.983 174.708 175.510 0.302 0.000 1.186 21 N CA -0.433 52.712 53.050 0.157 0.000 0.978 21 N CB 1.918 40.451 38.487 0.077 0.000 1.184 21 N HN 0.439 nan 8.380 nan 0.000 0.487 22 c N 1.356 120.111 118.600 0.259 0.000 2.871 22 c HA 0.558 5.127 4.570 -0.000 0.000 0.378 22 c C -1.330 172.867 174.090 0.179 0.000 1.052 22 c CA -0.495 55.953 56.329 0.198 0.000 1.250 22 c CB -0.289 42.318 42.510 0.161 0.000 1.689 22 c HN 0.815 nan 8.230 nan 0.000 0.506 23 S N 4.212 119.994 115.700 0.136 0.000 2.536 23 S HA 0.915 5.385 4.470 -0.000 0.000 0.287 23 S C -0.967 173.717 174.600 0.139 0.000 1.101 23 S CA -0.601 57.632 58.200 0.055 0.000 0.950 23 S CB 1.326 64.513 63.200 -0.022 0.000 1.056 23 S HN 1.287 nan 8.310 nan 0.000 0.481 24 F N -1.023 118.924 119.950 -0.006 0.000 2.565 24 F HA 0.704 5.231 4.527 -0.000 0.000 0.313 24 F C 0.857 176.654 175.800 -0.005 0.000 1.091 24 F CA -1.073 56.919 58.000 -0.014 0.000 0.915 24 F CB 1.106 40.089 39.000 -0.027 0.000 1.208 24 F HN 0.442 nan 8.300 nan 0.000 0.453 25 T N -1.050 113.570 114.554 0.110 0.000 2.942 25 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 25 T C -0.019 174.719 174.700 0.063 0.000 1.062 25 T CA 1.209 63.331 62.100 0.036 0.000 1.139 25 T CB -0.232 68.658 68.868 0.037 0.000 0.883 25 T HN 0.608 nan 8.240 nan 0.000 0.468 26 D N 0.928 121.417 120.400 0.149 0.000 2.373 26 D HA 0.325 4.965 4.640 -0.000 0.000 0.227 26 D C 0.566 177.020 176.300 0.257 0.000 1.091 26 D CA -0.192 53.892 54.000 0.140 0.000 0.840 26 D CB 1.355 42.211 40.800 0.092 0.000 1.060 26 D HN -0.073 nan 8.370 nan 0.000 0.502 27 S N 2.032 117.847 115.700 0.193 0.000 2.453 27 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 27 S C 1.190 175.907 174.600 0.196 0.000 1.005 27 S CA 0.290 58.645 58.200 0.258 0.000 0.949 27 S CB 0.066 63.341 63.200 0.124 0.000 0.774 27 S HN 0.639 nan 8.310 nan 0.000 0.510 28 A N 2.053 124.944 122.820 0.118 0.000 2.981 28 A HA 0.420 4.740 4.320 -0.000 0.000 0.280 28 A C 0.085 177.702 177.584 0.056 0.000 1.797 28 A CA -0.303 51.778 52.037 0.074 0.000 1.456 28 A CB -1.231 17.797 19.000 0.047 0.000 1.057 28 A HN 0.401 nan 8.150 nan 0.000 0.602 29 I N -3.659 116.942 120.570 0.052 0.000 2.828 29 I HA 0.480 4.650 4.170 -0.000 0.000 0.302 29 I C 0.198 176.349 176.117 0.056 0.000 1.101 29 I CA -1.043 60.262 61.300 0.008 0.000 1.031 29 I CB 1.202 39.120 38.000 -0.137 0.000 1.231 29 I HN 0.272 nan 8.210 nan 0.000 0.427 30 Y N 3.260 123.521 120.300 -0.066 0.000 2.448 30 Y HA 0.270 4.820 4.550 -0.000 0.000 0.289 30 Y C 0.503 176.373 175.900 -0.050 0.000 1.114 30 Y CA 1.030 59.108 58.100 -0.038 0.000 1.235 30 Y CB 0.403 38.853 38.460 -0.016 0.000 1.045 30 Y HN 0.857 nan 8.280 nan 0.000 0.554 31 N N -1.521 117.158 118.700 -0.035 0.000 3.227 31 N HA 0.261 5.001 4.740 -0.000 0.000 0.241 31 N C -2.319 173.091 175.510 -0.167 0.000 1.480 31 N CA -0.939 52.041 53.050 -0.117 0.000 0.886 31 N CB 1.428 39.865 38.487 -0.083 0.000 1.406 31 N HN 0.083 nan 8.380 nan 0.000 0.514 32 L N 0.251 121.379 121.223 -0.158 0.000 2.431 32 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 32 L C -1.523 175.264 176.870 -0.137 0.000 0.978 32 L CA -0.287 54.425 54.840 -0.212 0.000 0.822 32 L CB 2.241 44.169 42.059 -0.219 0.000 1.310 32 L HN 0.782 nan 8.230 nan 0.000 0.409 33 Q N 3.253 122.933 119.800 -0.201 0.000 2.323 33 Q HA 0.367 4.707 4.340 -0.000 0.000 0.271 33 Q C -2.153 173.665 176.000 -0.303 0.000 1.048 33 Q CA -0.624 55.049 55.803 -0.217 0.000 0.792 33 Q CB 1.769 30.347 28.738 -0.267 0.000 1.280 33 Q HN 0.653 nan 8.270 nan 0.000 0.441 34 W N 3.635 124.783 121.300 -0.253 0.000 2.433 34 W HA 0.524 5.183 4.660 -0.000 0.000 0.315 34 W C -0.773 175.583 176.519 -0.273 0.000 1.087 34 W CA -0.160 57.127 57.345 -0.097 0.000 1.205 34 W CB 0.809 30.283 29.460 0.023 0.000 1.288 34 W HN 0.519 nan 8.180 nan 0.000 0.504 35 F N 1.327 121.462 119.950 0.307 0.000 2.613 35 F HA 0.673 5.200 4.527 -0.000 0.000 0.342 35 F C 0.090 175.952 175.800 0.103 0.000 1.066 35 F CA -1.563 56.548 58.000 0.185 0.000 1.002 35 F CB 1.665 40.758 39.000 0.155 0.000 1.319 35 F HN 0.100 nan 8.300 nan 0.000 0.495 36 R N 1.385 121.994 120.500 0.181 0.000 2.564 36 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 36 R C -1.888 174.368 176.300 -0.073 0.000 1.031 36 R CA -0.582 55.435 56.100 -0.139 0.000 0.904 36 R CB 1.990 32.139 30.300 -0.253 0.000 1.199 36 R HN 0.820 nan 8.270 nan 0.000 0.443 37 Q N 3.221 122.945 119.800 -0.127 0.000 2.271 37 Q HA 0.307 4.647 4.340 -0.000 0.000 0.268 37 Q C -1.733 174.223 176.000 -0.074 0.000 1.021 37 Q CA -0.822 54.935 55.803 -0.076 0.000 0.802 37 Q CB 2.037 30.734 28.738 -0.069 0.000 1.282 37 Q HN 0.614 nan 8.270 nan 0.000 0.431 38 D N 5.345 125.715 120.400 -0.051 0.000 2.192 38 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 38 D C -2.487 173.801 176.300 -0.019 0.000 1.042 38 D CA -1.529 52.452 54.000 -0.030 0.000 0.847 38 D CB 1.409 42.196 40.800 -0.021 0.000 1.186 38 D HN 0.309 nan 8.370 nan 0.000 0.461 39 P HA 0.029 nan 4.420 nan 0.000 0.261 39 P C 1.145 178.442 177.300 -0.005 0.000 1.158 39 P CA 0.997 64.094 63.100 -0.005 0.000 0.758 39 P CB 0.415 32.119 31.700 0.007 0.000 0.763 40 G N 1.930 110.724 108.800 -0.010 0.000 2.347 40 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.247 40 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.247 40 G C 0.703 175.596 174.900 -0.012 0.000 1.037 40 G CA 0.176 45.271 45.100 -0.008 0.000 0.622 40 G HN 0.909 nan 8.290 nan 0.000 0.521 41 G N 0.111 108.902 108.800 -0.014 0.000 2.535 41 G HA2 0.646 4.605 3.960 -0.000 0.000 0.282 41 G HA3 0.646 4.605 3.960 -0.000 0.000 0.282 41 G C 0.405 175.291 174.900 -0.022 0.000 1.350 41 G CA 0.337 45.428 45.100 -0.014 0.000 1.039 41 G HN 0.983 nan 8.290 nan 0.000 0.509 42 K N -1.790 118.600 120.400 -0.017 0.000 2.646 42 K HA 0.681 5.001 4.320 -0.000 0.000 0.270 42 K C -0.897 175.691 176.600 -0.019 0.000 1.026 42 K CA -0.824 55.451 56.287 -0.020 0.000 1.043 42 K CB 0.373 32.871 32.500 -0.002 0.000 1.383 42 K HN 0.171 nan 8.250 nan 0.000 0.513 43 L N 0.688 121.907 121.223 -0.007 0.000 2.309 43 L HA 0.361 4.701 4.340 -0.000 0.000 0.282 43 L C -0.743 176.202 176.870 0.124 0.000 1.036 43 L CA -0.005 54.856 54.840 0.035 0.000 0.806 43 L CB 1.969 44.007 42.059 -0.034 0.000 1.220 43 L HN 0.703 nan 8.230 nan 0.000 0.429 44 T N 1.165 115.814 114.554 0.158 0.000 2.812 44 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 44 T C -0.140 174.672 174.700 0.187 0.000 0.990 44 T CA -0.509 61.676 62.100 0.142 0.000 0.960 44 T CB 1.523 70.428 68.868 0.062 0.000 0.948 44 T HN 0.507 nan 8.240 nan 0.000 0.438 45 S N 2.609 118.392 115.700 0.137 0.000 2.549 45 S HA 0.351 4.820 4.470 -0.000 0.000 0.279 45 S C 0.977 175.555 174.600 -0.035 0.000 1.321 45 S CA -0.567 57.596 58.200 -0.062 0.000 1.054 45 S CB 0.086 63.230 63.200 -0.093 0.000 0.899 45 S HN 0.616 nan 8.310 nan 0.000 0.497 46 L N 3.619 124.809 121.223 -0.055 0.000 2.435 46 L HA 0.473 4.813 4.340 -0.000 0.000 0.195 46 L C -0.222 176.656 176.870 0.013 0.000 1.072 46 L CA 0.232 55.089 54.840 0.028 0.000 0.833 46 L CB -0.040 42.091 42.059 0.120 0.000 1.081 46 L HN 0.469 nan 8.230 nan 0.000 0.485 47 L N 0.192 121.426 121.223 0.017 0.000 2.469 47 L HA 0.494 4.834 4.340 -0.000 0.000 0.256 47 L C -1.554 175.320 176.870 0.006 0.000 1.006 47 L CA -0.539 54.318 54.840 0.028 0.000 0.832 47 L CB 3.201 45.299 42.059 0.065 0.000 1.421 47 L HN -0.156 nan 8.230 nan 0.000 0.410 48 L N 3.442 124.665 121.223 0.000 0.000 2.446 48 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 48 L C -1.287 175.579 176.870 -0.006 0.000 0.975 48 L CA -0.085 54.741 54.840 -0.024 0.000 0.848 48 L CB 1.592 43.625 42.059 -0.043 0.000 1.225 48 L HN 0.503 nan 8.230 nan 0.000 0.410 49 I N 4.483 125.055 120.570 0.003 0.000 2.339 49 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 49 I C 0.350 176.433 176.117 -0.056 0.000 0.994 49 I CA -0.544 60.755 61.300 -0.002 0.000 1.191 49 I CB 1.689 39.718 38.000 0.049 0.000 1.343 49 I HN 0.510 nan 8.210 nan 0.000 0.458 50 Q N 3.154 122.902 119.800 -0.086 0.000 2.354 50 Q HA 0.119 4.458 4.340 -0.000 0.000 0.244 50 Q C 1.302 177.220 176.000 -0.136 0.000 0.969 50 Q CA -0.200 55.500 55.803 -0.171 0.000 0.885 50 Q CB 1.193 29.809 28.738 -0.204 0.000 1.241 50 Q HN 0.846 nan 8.270 nan 0.000 0.461 51 S N 0.061 115.650 115.700 -0.185 0.000 2.440 51 S HA -0.152 4.317 4.470 -0.000 0.000 0.238 51 S C 1.444 176.012 174.600 -0.053 0.000 1.010 51 S CA 1.544 59.688 58.200 -0.093 0.000 0.972 51 S CB -0.079 63.068 63.200 -0.087 0.000 0.774 51 S HN 0.519 nan 8.310 nan 0.000 0.501 52 S N 1.178 116.830 115.700 -0.080 0.000 2.489 52 S HA 0.143 4.613 4.470 -0.000 0.000 0.228 52 S C 0.906 175.492 174.600 -0.024 0.000 0.995 52 S CA 0.281 58.455 58.200 -0.044 0.000 0.934 52 S CB -0.106 63.061 63.200 -0.055 0.000 0.771 52 S HN 0.538 nan 8.310 nan 0.000 0.522 53 Q N 0.423 120.208 119.800 -0.025 0.000 2.527 53 Q HA 0.588 4.928 4.340 -0.000 0.000 0.220 53 Q C 0.438 176.448 176.000 0.017 0.000 1.014 53 Q CA -0.475 55.324 55.803 -0.007 0.000 0.978 53 Q CB 1.064 29.792 28.738 -0.016 0.000 1.245 53 Q HN 0.189 nan 8.270 nan 0.000 0.513 54 R N -0.292 120.222 120.500 0.023 0.000 2.876 54 R HA 0.248 4.588 4.340 -0.000 0.000 0.096 54 R C -0.554 175.772 176.300 0.044 0.000 0.685 54 R CA -0.876 55.249 56.100 0.042 0.000 0.490 54 R CB -0.040 30.281 30.300 0.034 0.000 0.464 54 R HN 0.374 nan 8.270 nan 0.000 0.332 55 E N 3.236 123.459 120.200 0.038 0.000 2.877 55 E HA -0.154 4.196 4.350 -0.000 0.000 0.230 55 E C -0.707 175.905 176.600 0.020 0.000 1.126 55 E CA 0.869 57.287 56.400 0.030 0.000 0.946 55 E CB -0.044 29.657 29.700 0.001 0.000 0.965 55 E HN 0.202 nan 8.360 nan 0.000 0.529 56 Q N 1.832 121.650 119.800 0.030 0.000 2.274 56 Q HA 0.342 4.681 4.340 -0.000 0.000 0.260 56 Q C -0.926 175.079 176.000 0.009 0.000 0.974 56 Q CA -0.447 55.366 55.803 0.017 0.000 0.876 56 Q CB 1.322 30.073 28.738 0.022 0.000 1.297 56 Q HN 0.231 nan 8.270 nan 0.000 0.446 57 T N 1.611 116.165 114.554 -0.000 0.000 2.893 57 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 57 T C -1.299 173.398 174.700 -0.004 0.000 1.028 57 T CA -0.752 61.344 62.100 -0.006 0.000 0.995 57 T CB 1.672 70.531 68.868 -0.015 0.000 1.051 57 T HN 0.410 nan 8.240 nan 0.000 0.470 58 S N 1.205 116.903 115.700 -0.003 0.000 2.614 58 S HA 0.573 5.043 4.470 -0.000 0.000 0.259 58 S C 0.508 175.110 174.600 0.003 0.000 1.118 58 S CA 0.443 58.644 58.200 0.001 0.000 1.065 58 S CB -0.085 63.118 63.200 0.006 0.000 1.121 58 S HN 1.509 nan 8.310 nan 0.000 0.458 59 G N 5.283 114.084 108.800 0.001 0.000 2.583 59 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.292 59 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.292 59 G C 0.479 175.378 174.900 -0.002 0.000 1.203 59 G CA 0.456 45.557 45.100 0.002 0.000 0.987 59 G HN 0.779 nan 8.290 nan 0.000 0.554 60 R N 0.029 120.531 120.500 0.003 0.000 2.313 60 R HA 0.264 4.604 4.340 -0.000 0.000 0.199 60 R C 0.834 177.133 176.300 -0.002 0.000 0.958 60 R CA 0.105 56.204 56.100 -0.001 0.000 1.047 60 R CB -0.195 30.108 30.300 0.004 0.000 0.955 60 R HN 0.379 nan 8.270 nan 0.000 0.481 61 L N 0.882 122.105 121.223 -0.000 0.000 2.334 61 L HA 0.311 4.651 4.340 -0.000 0.000 0.277 61 L C -0.032 176.830 176.870 -0.012 0.000 1.075 61 L CA -0.442 54.391 54.840 -0.011 0.000 0.804 61 L CB 1.088 43.144 42.059 -0.005 0.000 1.174 61 L HN 0.123 nan 8.230 nan 0.000 0.438 62 N N 1.592 120.290 118.700 -0.005 0.000 2.371 62 N HA 0.707 5.447 4.740 -0.000 0.000 0.280 62 N C -1.980 173.582 175.510 0.087 0.000 1.084 62 N CA -0.386 52.679 53.050 0.025 0.000 0.892 62 N CB 2.413 40.900 38.487 0.000 0.000 1.653 62 N HN 0.732 nan 8.380 nan 0.000 0.480 63 A N 1.372 124.234 122.820 0.071 0.000 2.547 63 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 63 A C -0.847 176.816 177.584 0.132 0.000 1.056 63 A CA -0.592 51.484 52.037 0.065 0.000 0.688 63 A CB 1.405 20.309 19.000 -0.160 0.000 1.282 63 A HN 0.666 nan 8.150 nan 0.000 0.400 64 S N 0.604 116.419 115.700 0.191 0.000 2.681 64 S HA 0.839 5.308 4.470 -0.000 0.000 0.299 64 S C -0.849 173.860 174.600 0.183 0.000 1.113 64 S CA -0.613 57.692 58.200 0.176 0.000 1.013 64 S CB 1.528 64.854 63.200 0.210 0.000 1.076 64 S HN 1.682 nan 8.310 nan 0.000 0.534 65 L N 1.621 122.937 121.223 0.154 0.000 2.404 65 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 65 L C -1.358 175.599 176.870 0.146 0.000 0.980 65 L CA -0.114 54.833 54.840 0.177 0.000 0.836 65 L CB 1.825 43.972 42.059 0.147 0.000 1.238 65 L HN 0.893 nan 8.230 nan 0.000 0.408 66 D N 3.132 123.626 120.400 0.157 0.000 2.863 66 D HA 0.156 4.796 4.640 -0.000 0.000 0.323 66 D C 1.135 177.497 176.300 0.102 0.000 1.286 66 D CA -0.091 53.968 54.000 0.097 0.000 0.921 66 D CB 0.622 41.456 40.800 0.056 0.000 1.024 66 D HN 0.651 nan 8.370 nan 0.000 0.505 67 K N -0.546 119.964 120.400 0.182 0.000 2.286 67 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 67 K C 1.489 178.156 176.600 0.112 0.000 1.045 67 K CA 1.652 58.097 56.287 0.264 0.000 0.935 67 K CB -0.164 32.485 32.500 0.249 0.000 0.737 67 K HN 0.167 nan 8.250 nan 0.000 0.460 68 S N 1.321 117.052 115.700 0.051 0.000 2.348 68 S HA -0.073 4.396 4.470 -0.000 0.000 0.221 68 S C 2.098 176.673 174.600 -0.041 0.000 1.033 68 S CA 0.674 58.883 58.200 0.014 0.000 1.010 68 S CB -0.428 62.779 63.200 0.013 0.000 0.891 68 S HN 0.425 nan 8.310 nan 0.000 0.442 69 A N 0.909 123.686 122.820 -0.072 0.000 2.411 69 A HA 0.611 4.930 4.320 -0.000 0.000 0.251 69 A C 1.328 178.746 177.584 -0.277 0.000 1.317 69 A CA 0.114 52.077 52.037 -0.123 0.000 0.904 69 A CB -1.418 17.535 19.000 -0.077 0.000 0.993 69 A HN 1.457 nan 8.150 nan 0.000 0.504 70 G N 0.175 108.694 108.800 -0.469 0.000 2.395 70 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.292 70 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.292 70 G C 0.043 174.245 174.900 -1.165 0.000 0.953 70 G CA 0.742 45.053 45.100 -1.315 0.000 1.207 70 G HN 0.785 nan 8.290 nan 0.000 0.503 71 S N -1.130 114.230 115.700 -0.566 0.000 2.541 71 S HA 0.826 5.296 4.470 -0.000 0.000 0.271 71 S C -0.372 174.344 174.600 0.193 0.000 1.133 71 S CA 0.017 58.149 58.200 -0.113 0.000 0.876 71 S CB 2.399 65.561 63.200 -0.063 0.000 1.105 71 S HN 1.199 nan 8.310 nan 0.000 0.470 72 S N 1.131 117.002 115.700 0.284 0.000 2.546 72 S HA 0.811 5.280 4.470 -0.000 0.000 0.274 72 S C -1.393 173.397 174.600 0.316 0.000 1.121 72 S CA -0.359 58.054 58.200 0.355 0.000 0.887 72 S CB 1.667 65.167 63.200 0.501 0.000 1.094 72 S HN 0.617 nan 8.310 nan 0.000 0.474 73 T N 3.634 118.285 114.554 0.161 0.000 2.886 73 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 73 T C -1.468 172.959 174.700 -0.455 0.000 1.012 73 T CA -0.439 61.571 62.100 -0.149 0.000 0.982 73 T CB 1.341 70.004 68.868 -0.341 0.000 1.018 73 T HN 0.551 nan 8.240 nan 0.000 0.451 74 L N 3.891 124.630 121.223 -0.806 0.000 2.287 74 L HA 0.618 4.957 4.340 -0.000 0.000 0.287 74 L C -1.614 174.789 176.870 -0.778 0.000 1.022 74 L CA -0.599 53.642 54.840 -0.998 0.000 0.814 74 L CB 0.283 41.326 42.059 -1.693 0.000 1.217 74 L HN 0.605 nan 8.230 nan 0.000 0.420 75 Y N 5.162 125.270 120.300 -0.320 0.000 2.419 75 Y HA 0.693 5.243 4.550 -0.000 0.000 0.328 75 Y C -0.030 175.749 175.900 -0.201 0.000 1.162 75 Y CA -0.567 57.404 58.100 -0.214 0.000 1.174 75 Y CB 1.628 40.002 38.460 -0.143 0.000 1.228 75 Y HN 0.377 nan 8.280 nan 0.000 0.473 76 I N 2.062 122.634 120.570 0.004 0.000 2.548 76 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 76 I C -0.551 175.562 176.117 -0.006 0.000 1.103 76 I CA -0.946 60.334 61.300 -0.033 0.000 1.049 76 I CB 1.679 39.620 38.000 -0.098 0.000 1.232 76 I HN 0.702 nan 8.210 nan 0.000 0.429 77 A N 4.539 127.357 122.820 -0.004 0.000 2.313 77 A HA 0.728 5.048 4.320 -0.000 0.000 0.261 77 A C 0.893 178.471 177.584 -0.010 0.000 1.090 77 A CA 0.127 52.158 52.037 -0.009 0.000 0.807 77 A CB 0.380 19.371 19.000 -0.015 0.000 1.055 77 A HN 1.333 nan 8.150 nan 0.000 0.492 78 A N 1.576 124.388 122.820 -0.013 0.000 1.562 78 A HA 0.030 4.350 4.320 -0.000 0.000 0.264 78 A C 0.753 178.334 177.584 -0.005 0.000 1.128 78 A CA 0.932 52.961 52.037 -0.013 0.000 1.020 78 A CB -1.877 17.114 19.000 -0.014 0.000 1.050 78 A HN 1.415 nan 8.150 nan 0.000 0.248 79 S N 2.628 118.324 115.700 -0.005 0.000 2.544 79 S HA 0.206 4.676 4.470 -0.000 0.000 0.290 79 S C 0.424 175.033 174.600 0.014 0.000 1.276 79 S CA 0.184 58.386 58.200 0.003 0.000 1.075 79 S CB 0.465 63.666 63.200 0.003 0.000 0.849 79 S HN 0.755 nan 8.310 nan 0.000 0.494 80 Q N 2.941 122.755 119.800 0.023 0.000 2.266 80 Q HA 0.263 4.603 4.340 -0.000 0.000 0.261 80 Q C -1.803 174.215 176.000 0.030 0.000 0.985 80 Q CA -2.443 53.375 55.803 0.026 0.000 0.873 80 Q CB 1.121 29.875 28.738 0.026 0.000 1.306 80 Q HN 0.277 nan 8.270 nan 0.000 0.447 81 P HA -0.171 nan 4.420 nan 0.000 0.218 81 P C 1.006 178.318 177.300 0.021 0.000 1.146 81 P CA 1.304 64.412 63.100 0.012 0.000 0.813 81 P CB 0.129 31.829 31.700 -0.000 0.000 0.778 82 G N -0.397 108.420 108.800 0.028 0.000 2.509 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 82 G C 1.052 175.988 174.900 0.061 0.000 1.124 82 G CA 0.472 45.593 45.100 0.035 0.000 0.776 82 G HN 0.201 nan 8.290 nan 0.000 0.547 83 D N 0.746 121.197 120.400 0.085 0.000 2.269 83 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 83 D C 1.273 177.705 176.300 0.220 0.000 0.963 83 D CA 0.266 54.367 54.000 0.168 0.000 0.864 83 D CB -0.097 40.789 40.800 0.143 0.000 0.936 83 D HN 0.109 nan 8.370 nan 0.000 0.505 84 S N 0.722 116.494 115.700 0.121 0.000 2.629 84 S HA 0.342 4.812 4.470 -0.000 0.000 0.302 84 S C 0.418 175.083 174.600 0.110 0.000 1.244 84 S CA 0.088 58.352 58.200 0.106 0.000 1.098 84 S CB 0.443 63.658 63.200 0.025 0.000 0.858 84 S HN 0.405 nan 8.310 nan 0.000 0.502 85 A N 3.566 126.488 122.820 0.171 0.000 2.375 85 A HA 0.636 4.955 4.320 -0.000 0.000 0.299 85 A C -0.751 176.907 177.584 0.122 0.000 1.044 85 A CA -0.995 51.075 52.037 0.055 0.000 0.585 85 A CB 0.411 19.336 19.000 -0.126 0.000 1.438 85 A HN 0.488 nan 8.150 nan 0.000 0.574 86 T N 1.139 115.698 114.554 0.007 0.000 2.767 86 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 86 T C -1.379 173.336 174.700 0.024 0.000 0.973 86 T CA 0.332 62.493 62.100 0.102 0.000 0.996 86 T CB 0.203 69.105 68.868 0.056 0.000 0.927 86 T HN 0.351 nan 8.240 nan 0.000 0.456 87 Y N 2.429 122.833 120.300 0.173 0.000 2.360 87 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 87 Y C 0.061 176.133 175.900 0.287 0.000 1.039 87 Y CA -1.190 57.079 58.100 0.282 0.000 1.109 87 Y CB 1.039 39.704 38.460 0.342 0.000 1.201 87 Y HN 0.400 nan 8.280 nan 0.000 0.458 88 L N 3.663 125.133 121.223 0.412 0.000 2.370 88 L HA 0.724 5.064 4.340 -0.000 0.000 0.266 88 L C -0.932 175.981 176.870 0.071 0.000 1.002 88 L CA -0.966 54.025 54.840 0.251 0.000 0.818 88 L CB 1.953 44.168 42.059 0.261 0.000 1.325 88 L HN 0.766 nan 8.230 nan 0.000 0.418 89 c N 0.768 119.206 118.600 -0.269 0.000 2.408 89 c HA 0.989 5.559 4.570 -0.000 0.000 0.321 89 c C -0.012 173.898 174.090 -0.300 0.000 1.245 89 c CA -0.607 55.328 56.329 -0.656 0.000 1.523 89 c CB 0.506 42.215 42.510 -1.336 0.000 2.178 89 c HN 0.930 nan 8.230 nan 0.000 0.488 90 A N 3.017 125.653 122.820 -0.307 0.000 2.413 90 A HA 0.982 5.302 4.320 -0.000 0.000 0.307 90 A C -0.281 177.060 177.584 -0.404 0.000 1.087 90 A CA -0.162 51.576 52.037 -0.500 0.000 0.750 90 A CB 1.455 19.753 19.000 -1.171 0.000 1.296 90 A HN 2.356 nan 8.150 nan 0.000 0.423 91 V N -1.273 118.406 119.914 -0.392 0.000 3.126 91 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 91 V C -0.648 175.310 176.094 -0.227 0.000 1.138 91 V CA -1.136 60.967 62.300 -0.328 0.000 1.034 91 V CB 1.873 33.437 31.823 -0.432 0.000 1.075 91 V HN 0.969 nan 8.190 nan 0.000 0.442 92 R N 1.442 121.856 120.500 -0.142 0.000 2.673 92 R HA 0.599 4.939 4.340 -0.000 0.000 0.281 92 R C -3.016 173.264 176.300 -0.033 0.000 0.991 92 R CA -1.811 54.251 56.100 -0.063 0.000 0.896 92 R CB 2.680 32.987 30.300 0.011 0.000 1.201 92 R HN 0.622 nan 8.270 nan 0.000 0.457 93 P HA -0.027 nan 4.420 nan 0.000 0.276 93 P C 0.397 177.678 177.300 -0.031 0.000 1.230 93 P CA -0.070 63.002 63.100 -0.048 0.000 0.776 93 P CB 1.383 33.034 31.700 -0.082 0.000 0.888 94 T N 1.046 115.609 114.554 0.016 0.000 2.803 94 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 94 T C 0.956 175.636 174.700 -0.034 0.000 1.052 94 T CA 1.962 64.092 62.100 0.050 0.000 1.136 94 T CB -0.156 68.749 68.868 0.063 0.000 0.864 94 T HN 0.751 nan 8.240 nan 0.000 0.467 95 S N -2.787 112.869 115.700 -0.075 0.000 3.070 95 S HA 0.608 5.078 4.470 -0.000 0.000 0.320 95 S C 1.115 175.626 174.600 -0.148 0.000 1.215 95 S CA 0.270 58.398 58.200 -0.120 0.000 0.956 95 S CB 1.027 64.186 63.200 -0.069 0.000 1.337 95 S HN 0.845 nan 8.310 nan 0.000 0.639 96 G N -0.148 108.571 108.800 -0.135 0.000 2.254 96 G HA2 0.245 4.205 3.960 -0.000 0.000 0.225 96 G HA3 0.245 4.205 3.960 -0.000 0.000 0.225 96 G C 1.564 176.361 174.900 -0.171 0.000 1.003 96 G CA 0.768 45.793 45.100 -0.126 0.000 0.622 96 G HN 2.504 nan 8.290 nan 0.000 0.507 97 G N -0.626 108.001 108.800 -0.288 0.000 2.198 97 G HA2 0.079 4.039 3.960 -0.000 0.000 0.257 97 G HA3 0.079 4.039 3.960 -0.000 0.000 0.257 97 G C 1.044 175.732 174.900 -0.352 0.000 1.042 97 G CA 1.842 46.727 45.100 -0.357 0.000 0.791 97 G HN 2.348 nan 8.290 nan 0.000 0.502 98 S N -2.028 113.432 115.700 -0.399 0.000 2.628 98 S HA 0.276 4.745 4.470 -0.000 0.000 0.246 98 S C 1.265 175.855 174.600 -0.017 0.000 1.062 98 S CA 0.917 59.030 58.200 -0.146 0.000 1.028 98 S CB 0.135 63.297 63.200 -0.063 0.000 0.985 98 S HN 1.357 nan 8.310 nan 0.000 0.551 99 Y N 0.643 120.908 120.300 -0.058 0.000 4.879 99 Y HA -0.219 4.330 4.550 -0.000 0.000 0.235 99 Y C 0.602 176.474 175.900 -0.047 0.000 0.988 99 Y CA 0.542 58.601 58.100 -0.068 0.000 1.960 99 Y CB -1.960 36.458 38.460 -0.071 0.000 1.534 99 Y HN 0.456 nan 8.280 nan 0.000 0.550 100 I N 4.474 125.080 120.570 0.060 0.000 2.598 100 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 100 I C -1.609 174.506 176.117 -0.004 0.000 1.140 100 I CA -1.451 59.872 61.300 0.038 0.000 1.420 100 I CB 0.810 38.824 38.000 0.023 0.000 1.387 100 I HN -0.078 nan 8.210 nan 0.000 0.553 101 P HA 0.317 nan 4.420 nan 0.000 0.278 101 P C -1.125 176.096 177.300 -0.131 0.000 1.266 101 P CA -0.374 62.655 63.100 -0.119 0.000 0.807 101 P CB 0.973 32.549 31.700 -0.208 0.000 1.094 102 T N 0.886 115.303 114.554 -0.229 0.000 2.841 102 T HA 0.525 4.874 4.350 -0.000 0.000 0.285 102 T C -0.547 173.996 174.700 -0.262 0.000 0.991 102 T CA 0.013 62.028 62.100 -0.142 0.000 0.966 102 T CB 0.162 68.979 68.868 -0.083 0.000 0.962 102 T HN 0.112 nan 8.240 nan 0.000 0.438 103 F N 1.051 120.968 119.950 -0.056 0.000 2.450 103 F HA 0.711 5.238 4.527 -0.000 0.000 0.328 103 F C 1.193 176.962 175.800 -0.052 0.000 1.068 103 F CA -0.423 57.535 58.000 -0.070 0.000 1.007 103 F CB 1.256 40.199 39.000 -0.095 0.000 1.251 103 F HN 0.657 nan 8.300 nan 0.000 0.492 104 G N 0.312 109.214 108.800 0.169 0.000 2.511 104 G HA2 0.377 4.337 3.960 -0.000 0.000 0.316 104 G HA3 0.377 4.337 3.960 -0.000 0.000 0.316 104 G C 0.214 175.175 174.900 0.102 0.000 1.210 104 G CA -0.746 44.410 45.100 0.094 0.000 0.969 104 G HN 0.644 nan 8.290 nan 0.000 0.492 105 R N -0.131 120.410 120.500 0.068 0.000 2.310 105 R HA 0.243 4.583 4.340 -0.000 0.000 0.202 105 R C 1.232 177.568 176.300 0.061 0.000 0.933 105 R CA 0.572 56.702 56.100 0.049 0.000 1.054 105 R CB -0.178 30.144 30.300 0.037 0.000 0.985 105 R HN 0.947 nan 8.270 nan 0.000 0.489 106 G N 1.365 110.219 108.800 0.089 0.000 2.819 106 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.682 106 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.682 106 G C -0.179 174.806 174.900 0.142 0.000 1.481 106 G CA -0.223 44.956 45.100 0.133 0.000 0.904 106 G HN 0.255 nan 8.290 nan 0.000 0.563 107 T N -2.174 112.501 114.554 0.201 0.000 2.855 107 T HA 0.700 5.049 4.350 -0.000 0.000 0.281 107 T C 0.314 175.128 174.700 0.189 0.000 1.007 107 T CA 0.416 62.618 62.100 0.170 0.000 1.009 107 T CB 1.955 70.920 68.868 0.161 0.000 0.983 107 T HN 1.816 nan 8.240 nan 0.000 0.455 108 S N 2.744 118.526 115.700 0.136 0.000 2.416 108 S HA 0.438 4.908 4.470 -0.000 0.000 0.287 108 S C -0.439 174.237 174.600 0.127 0.000 1.139 108 S CA -0.867 57.413 58.200 0.132 0.000 1.058 108 S CB -0.625 62.630 63.200 0.092 0.000 0.967 108 S HN 0.691 nan 8.310 nan 0.000 0.495 109 L N 7.392 128.719 121.223 0.173 0.000 2.296 109 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 109 L C -1.062 175.864 176.870 0.094 0.000 1.023 109 L CA -0.201 54.714 54.840 0.124 0.000 0.812 109 L CB 1.053 43.190 42.059 0.129 0.000 1.223 109 L HN 0.651 nan 8.230 nan 0.000 0.421 110 I N 6.254 126.845 120.570 0.034 0.000 2.448 110 I HA 0.296 4.466 4.170 -0.000 0.000 0.281 110 I C -0.830 175.227 176.117 -0.100 0.000 1.027 110 I CA -0.778 60.483 61.300 -0.064 0.000 1.111 110 I CB 1.791 39.719 38.000 -0.120 0.000 1.236 110 I HN 0.203 nan 8.210 nan 0.000 0.452 111 V N 5.686 125.551 119.914 -0.082 0.000 2.304 111 V HA 0.192 4.312 4.120 -0.000 0.000 0.262 111 V C 0.010 176.071 176.094 -0.056 0.000 1.061 111 V CA -0.584 61.704 62.300 -0.020 0.000 0.872 111 V CB -0.208 31.625 31.823 0.016 0.000 1.077 111 V HN 0.575 nan 8.190 nan 0.000 0.480 112 H N 6.241 125.337 119.070 0.044 0.000 2.848 112 H HA 0.223 4.778 4.556 -0.000 0.000 0.341 112 H C -2.124 173.226 175.328 0.037 0.000 1.060 112 H CA -1.003 55.071 56.048 0.043 0.000 1.444 112 H CB 0.432 30.226 29.762 0.052 0.000 1.446 112 H HN 0.432 nan 8.280 nan 0.000 0.583 113 P HA -0.032 nan 4.420 nan 0.000 0.275 113 P C -0.950 176.395 177.300 0.074 0.000 1.227 113 P CA -0.295 62.837 63.100 0.053 0.000 0.781 113 P CB 0.584 32.258 31.700 -0.042 0.000 0.906 114 Y N 4.104 124.376 120.300 -0.046 0.000 2.556 114 Y HA 0.328 4.878 4.550 -0.000 0.000 0.352 114 Y C -0.011 175.825 175.900 -0.107 0.000 1.006 114 Y CA -0.558 57.509 58.100 -0.055 0.000 1.277 114 Y CB -0.276 38.160 38.460 -0.039 0.000 1.136 114 Y HN 0.185 nan 8.280 nan 0.000 0.523 115 I N 8.002 128.255 120.570 -0.529 0.000 2.256 115 I HA 0.040 4.210 4.170 -0.000 0.000 0.294 115 I C 1.294 176.955 176.117 -0.761 0.000 1.127 115 I CA -0.059 60.891 61.300 -0.582 0.000 1.247 115 I CB 0.696 38.449 38.000 -0.411 0.000 1.460 115 I HN 0.798 nan 8.210 nan 0.000 0.511 116 Q N 4.583 123.793 119.800 -0.983 0.000 1.880 116 Q HA -0.279 4.061 4.340 -0.000 0.000 0.243 116 Q C 0.742 176.537 176.000 -0.341 0.000 1.047 116 Q CA 2.026 57.372 55.803 -0.761 0.000 0.893 116 Q CB 0.044 28.611 28.738 -0.286 0.000 0.999 116 Q HN 0.589 nan 8.270 nan 0.000 0.419 117 N N 1.232 119.819 118.700 -0.188 0.000 2.699 117 N HA 0.278 5.017 4.740 -0.000 0.000 0.232 117 N C -2.572 172.883 175.510 -0.092 0.000 1.027 117 N CA -1.692 51.300 53.050 -0.096 0.000 0.920 117 N CB 1.048 39.515 38.487 -0.033 0.000 1.148 117 N HN 0.205 nan 8.380 nan 0.000 0.509 118 P HA 0.196 nan 4.420 nan 0.000 0.272 118 P C -0.824 176.448 177.300 -0.046 0.000 1.240 118 P CA 0.015 63.056 63.100 -0.099 0.000 0.791 118 P CB 0.930 32.576 31.700 -0.090 0.000 0.978 119 D N 0.689 121.068 120.400 -0.036 0.000 2.823 119 D HA 0.275 4.915 4.640 -0.000 0.000 0.255 119 D C -2.702 173.594 176.300 -0.007 0.000 1.257 119 D CA -1.954 52.040 54.000 -0.010 0.000 0.803 119 D CB 0.114 40.918 40.800 0.007 0.000 1.384 119 D HN 0.002 nan 8.370 nan 0.000 0.541 120 P HA 0.403 nan 4.420 nan 0.000 0.265 120 P C -0.911 176.373 177.300 -0.026 0.000 1.187 120 P CA 0.055 63.154 63.100 -0.002 0.000 0.766 120 P CB 0.991 32.740 31.700 0.081 0.000 0.820 121 A N 1.988 124.744 122.820 -0.108 0.000 2.597 121 A HA 0.566 4.885 4.320 -0.000 0.000 0.292 121 A C -1.722 175.623 177.584 -0.398 0.000 1.057 121 A CA -0.455 51.410 52.037 -0.287 0.000 0.674 121 A CB 1.059 19.885 19.000 -0.290 0.000 1.278 121 A HN 0.237 nan 8.150 nan 0.000 0.416 122 V N 2.182 121.721 119.914 -0.624 0.000 2.419 122 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 122 V C -1.250 174.659 176.094 -0.309 0.000 1.017 122 V CA -0.317 61.787 62.300 -0.327 0.000 0.844 122 V CB 0.621 32.341 31.823 -0.171 0.000 1.011 122 V HN 0.763 nan 8.190 nan 0.000 0.429 123 Y N 2.033 122.414 120.300 0.135 0.000 2.458 123 Y HA 0.633 5.183 4.550 -0.000 0.000 0.322 123 Y C 0.478 176.483 175.900 0.175 0.000 1.259 123 Y CA -0.862 57.317 58.100 0.131 0.000 1.302 123 Y CB 1.036 39.572 38.460 0.126 0.000 1.314 123 Y HN 0.521 nan 8.280 nan 0.000 0.509 124 Q N 1.513 121.509 119.800 0.325 0.000 2.320 124 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 124 Q C -2.165 173.950 176.000 0.192 0.000 1.023 124 Q CA -0.732 55.218 55.803 0.245 0.000 0.744 124 Q CB 0.850 29.707 28.738 0.198 0.000 1.246 124 Q HN 0.563 nan 8.270 nan 0.000 0.462 125 L N 2.875 124.202 121.223 0.174 0.000 2.334 125 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 125 L C -0.150 176.773 176.870 0.088 0.000 1.036 125 L CA -0.286 54.623 54.840 0.115 0.000 0.807 125 L CB 1.544 43.665 42.059 0.105 0.000 1.231 125 L HN 0.549 nan 8.230 nan 0.000 0.438 126 R N 0.741 121.275 120.500 0.058 0.000 2.637 126 R HA 0.356 4.696 4.340 -0.000 0.000 0.291 126 R C -0.889 175.424 176.300 0.021 0.000 0.963 126 R CA -0.784 55.341 56.100 0.041 0.000 0.901 126 R CB 1.254 31.577 30.300 0.037 0.000 1.160 126 R HN 0.688 nan 8.270 nan 0.000 0.457 127 D N 1.524 121.931 120.400 0.012 0.000 2.533 127 D HA -0.096 4.544 4.640 -0.000 0.000 0.236 127 D C 0.621 176.920 176.300 -0.001 0.000 1.137 127 D CA 0.674 54.672 54.000 -0.003 0.000 0.867 127 D CB 1.086 41.882 40.800 -0.007 0.000 1.170 127 D HN 0.550 nan 8.370 nan 0.000 0.474 128 S N 2.809 118.506 115.700 -0.006 0.000 2.660 128 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 128 S C 1.105 175.702 174.600 -0.005 0.000 0.963 128 S CA 0.313 58.511 58.200 -0.004 0.000 0.932 128 S CB 0.078 63.274 63.200 -0.007 0.000 0.775 128 S HN 0.500 nan 8.310 nan 0.000 0.531 129 K N 0.324 120.721 120.400 -0.006 0.000 2.354 129 K HA 0.250 4.570 4.320 -0.000 0.000 0.210 129 K C 0.214 176.812 176.600 -0.003 0.000 1.184 129 K CA 0.285 56.569 56.287 -0.005 0.000 0.880 129 K CB 0.419 32.914 32.500 -0.008 0.000 1.328 129 K HN 0.254 nan 8.250 nan 0.000 0.466 130 S N 1.237 116.936 115.700 -0.002 0.000 2.498 130 S HA 0.341 4.811 4.470 -0.000 0.000 0.317 130 S C -0.170 174.431 174.600 0.002 0.000 1.090 130 S CA -0.564 57.636 58.200 -0.000 0.000 1.089 130 S CB 1.219 64.418 63.200 -0.000 0.000 0.997 130 S HN 0.170 nan 8.310 nan 0.000 0.470 131 S N 3.488 119.190 115.700 0.004 0.000 2.647 131 S HA 0.158 4.628 4.470 -0.000 0.000 0.251 131 S C 0.844 175.447 174.600 0.005 0.000 1.320 131 S CA 0.491 58.695 58.200 0.006 0.000 0.968 131 S CB -0.224 62.980 63.200 0.007 0.000 1.005 131 S HN 1.064 nan 8.310 nan 0.000 0.576 132 D N -0.070 120.333 120.400 0.005 0.000 4.018 132 D HA -0.217 4.423 4.640 -0.000 0.000 0.207 132 D C 0.087 176.387 176.300 0.000 0.000 1.219 132 D CA 2.086 56.086 54.000 -0.001 0.000 2.366 132 D CB -0.876 39.922 40.800 -0.004 0.000 1.202 132 D HN 0.523 nan 8.370 nan 0.000 0.414 133 K N 0.764 121.167 120.400 0.006 0.000 2.402 133 K HA 0.361 4.681 4.320 -0.000 0.000 0.285 133 K C -0.497 176.117 176.600 0.024 0.000 1.054 133 K CA 0.661 56.957 56.287 0.014 0.000 1.001 133 K CB 0.337 32.844 32.500 0.011 0.000 0.946 133 K HN 0.358 nan 8.250 nan 0.000 0.473 134 S N 1.617 117.343 115.700 0.043 0.000 2.794 134 S HA 0.714 5.184 4.470 -0.000 0.000 0.299 134 S C -0.881 173.797 174.600 0.129 0.000 1.179 134 S CA -0.956 57.287 58.200 0.071 0.000 0.838 134 S CB 1.793 65.037 63.200 0.074 0.000 1.206 134 S HN 0.255 nan 8.310 nan 0.000 0.523 135 V N -0.353 119.662 119.914 0.168 0.000 3.147 135 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 135 V C -0.883 175.393 176.094 0.303 0.000 1.209 135 V CA -0.751 61.704 62.300 0.259 0.000 1.023 135 V CB 1.893 33.822 31.823 0.177 0.000 1.059 135 V HN 1.234 nan 8.190 nan 0.000 0.435 136 c N 3.246 122.080 118.600 0.390 0.000 2.376 136 c HA 0.785 5.355 4.570 -0.000 0.000 0.335 136 c C -0.321 174.069 174.090 0.500 0.000 1.229 136 c CA -0.517 56.068 56.329 0.428 0.000 1.867 136 c CB 0.911 43.684 42.510 0.438 0.000 2.319 136 c HN 0.684 nan 8.230 nan 0.000 0.515 137 L N 4.103 125.616 121.223 0.483 0.000 2.442 137 L HA 0.513 4.853 4.340 -0.000 0.000 0.261 137 L C -0.859 176.231 176.870 0.368 0.000 1.000 137 L CA -0.196 54.913 54.840 0.447 0.000 0.882 137 L CB 0.283 42.562 42.059 0.366 0.000 1.207 137 L HN 0.621 nan 8.230 nan 0.000 0.443 138 F N 4.324 124.313 119.950 0.066 0.000 2.467 138 F HA 0.646 5.173 4.527 -0.000 0.000 0.362 138 F C 0.250 176.126 175.800 0.127 0.000 1.090 138 F CA 0.377 58.205 58.000 -0.287 0.000 1.202 138 F CB 0.801 39.052 39.000 -1.248 0.000 1.113 138 F HN 0.612 nan 8.300 nan 0.000 0.541 139 T N 3.405 117.832 114.554 -0.212 0.000 2.792 139 T HA 0.339 4.689 4.350 -0.000 0.000 0.303 139 T C -0.892 173.653 174.700 -0.257 0.000 1.310 139 T CA -0.277 61.732 62.100 -0.151 0.000 1.007 139 T CB 1.059 69.979 68.868 0.088 0.000 1.335 139 T HN 0.556 nan 8.240 nan 0.000 0.504 140 D N 0.057 120.259 120.400 -0.331 0.000 2.983 140 D HA -0.135 4.505 4.640 -0.000 0.000 0.225 140 D C -0.056 176.052 176.300 -0.321 0.000 1.174 140 D CA 1.630 55.471 54.000 -0.266 0.000 0.831 140 D CB -2.042 38.737 40.800 -0.035 0.000 1.104 140 D HN 0.524 nan 8.370 nan 0.000 0.421 141 F N -0.721 119.001 119.950 -0.379 0.000 2.378 141 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 141 F C 0.985 176.673 175.800 -0.186 0.000 1.155 141 F CA -1.333 56.470 58.000 -0.330 0.000 1.157 141 F CB 0.591 39.262 39.000 -0.548 0.000 1.252 141 F HN -0.263 nan 8.300 nan 0.000 0.550 142 D N 0.462 120.942 120.400 0.134 0.000 2.368 142 D HA 0.040 4.680 4.640 -0.000 0.000 0.240 142 D C 1.291 177.671 176.300 0.132 0.000 1.169 142 D CA 0.444 54.478 54.000 0.056 0.000 0.906 142 D CB 1.553 42.387 40.800 0.058 0.000 1.187 142 D HN 0.680 nan 8.370 nan 0.000 0.435 143 S N 1.709 117.439 115.700 0.050 0.000 2.419 143 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 143 S C 1.175 175.799 174.600 0.040 0.000 1.016 143 S CA 0.731 58.978 58.200 0.079 0.000 0.974 143 S CB -0.142 63.091 63.200 0.055 0.000 0.786 143 S HN 0.635 nan 8.310 nan 0.000 0.492 144 Q N 1.486 121.307 119.800 0.035 0.000 3.122 144 Q HA 0.262 4.602 4.340 -0.000 0.000 0.360 144 Q C -1.223 174.811 176.000 0.056 0.000 1.300 144 Q CA -0.055 55.753 55.803 0.008 0.000 0.982 144 Q CB -0.276 28.463 28.738 0.002 0.000 1.534 144 Q HN 0.327 nan 8.270 nan 0.000 0.474 145 T N 1.624 116.239 114.554 0.101 0.000 3.355 145 T HA 0.258 4.607 4.350 -0.000 0.000 0.324 145 T C -0.991 173.749 174.700 0.068 0.000 0.932 145 T CA -0.795 61.358 62.100 0.087 0.000 1.032 145 T CB 0.690 69.641 68.868 0.137 0.000 1.027 145 T HN 0.297 nan 8.240 nan 0.000 0.456 146 N N 1.341 120.061 118.700 0.033 0.000 2.513 146 N HA 0.422 5.162 4.740 -0.000 0.000 0.274 146 N C -0.259 175.248 175.510 -0.005 0.000 1.189 146 N CA -0.555 52.522 53.050 0.045 0.000 0.975 146 N CB 1.394 39.907 38.487 0.044 0.000 1.157 146 N HN 0.298 nan 8.380 nan 0.000 0.465 147 V N 1.576 121.510 119.914 0.033 0.000 2.225 147 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 147 V C 0.250 176.380 176.094 0.060 0.000 1.067 147 V CA -0.676 61.646 62.300 0.037 0.000 0.903 147 V CB -0.417 31.472 31.823 0.110 0.000 1.136 147 V HN 0.741 nan 8.190 nan 0.000 0.456 148 S N 2.987 118.700 115.700 0.023 0.000 2.560 148 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 148 S C 0.174 174.778 174.600 0.007 0.000 1.350 148 S CA -0.437 57.772 58.200 0.013 0.000 1.024 148 S CB 0.751 63.946 63.200 -0.009 0.000 0.864 148 S HN 0.564 nan 8.310 nan 0.000 0.536 149 Q N 0.864 120.661 119.800 -0.005 0.000 2.396 149 Q HA 0.295 4.634 4.340 -0.000 0.000 0.221 149 Q C 0.464 176.421 176.000 -0.071 0.000 1.025 149 Q CA -0.139 55.648 55.803 -0.026 0.000 0.946 149 Q CB 0.804 29.534 28.738 -0.013 0.000 1.224 149 Q HN 0.827 nan 8.270 nan 0.000 0.539 150 S N 0.085 115.722 115.700 -0.105 0.000 2.576 150 S HA 0.086 4.556 4.470 -0.000 0.000 0.276 150 S C 0.636 175.163 174.600 -0.122 0.000 1.339 150 S CA -0.371 57.735 58.200 -0.157 0.000 1.039 150 S CB 0.376 63.446 63.200 -0.217 0.000 0.902 150 S HN 0.532 nan 8.310 nan 0.000 0.516 151 K N 2.325 122.645 120.400 -0.132 0.000 2.353 151 K HA 0.323 4.643 4.320 -0.000 0.000 0.195 151 K C -0.060 176.474 176.600 -0.111 0.000 1.031 151 K CA 0.142 56.368 56.287 -0.102 0.000 1.079 151 K CB 0.132 32.578 32.500 -0.090 0.000 0.857 151 K HN 0.392 nan 8.250 nan 0.000 0.535 152 D N 0.926 121.235 120.400 -0.153 0.000 2.303 152 D HA 0.073 4.713 4.640 -0.000 0.000 0.236 152 D C 0.454 176.638 176.300 -0.195 0.000 1.068 152 D CA -0.131 53.773 54.000 -0.160 0.000 0.830 152 D CB 1.848 42.540 40.800 -0.180 0.000 1.109 152 D HN 0.157 nan 8.370 nan 0.000 0.496 153 S N 2.523 118.136 115.700 -0.146 0.000 2.442 153 S HA -0.180 4.289 4.470 -0.000 0.000 0.236 153 S C 1.144 175.592 174.600 -0.253 0.000 1.007 153 S CA 0.616 58.735 58.200 -0.135 0.000 0.965 153 S CB 0.164 63.327 63.200 -0.061 0.000 0.773 153 S HN 0.469 nan 8.310 nan 0.000 0.504 154 D N 0.852 121.078 120.400 -0.290 0.000 2.340 154 D HA 0.201 4.841 4.640 -0.000 0.000 0.217 154 D C -0.532 175.402 176.300 -0.610 0.000 1.081 154 D CA -0.021 53.757 54.000 -0.370 0.000 0.842 154 D CB 0.447 41.151 40.800 -0.160 0.000 0.934 154 D HN 0.245 nan 8.370 nan 0.000 0.511 155 V N 1.772 121.280 119.914 -0.677 0.000 2.448 155 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 155 V C -0.984 174.605 176.094 -0.842 0.000 1.025 155 V CA -0.820 61.083 62.300 -0.662 0.000 0.859 155 V CB 1.326 32.885 31.823 -0.440 0.000 0.988 155 V HN -0.092 nan 8.190 nan 0.000 0.431 156 Y N 4.834 124.751 120.300 -0.639 0.000 2.352 156 Y HA 0.714 5.264 4.550 -0.000 0.000 0.339 156 Y C 0.047 175.516 175.900 -0.718 0.000 0.992 156 Y CA -1.307 56.310 58.100 -0.806 0.000 1.100 156 Y CB 1.590 39.194 38.460 -1.427 0.000 1.192 156 Y HN 0.418 nan 8.280 nan 0.000 0.458 157 I N 3.378 123.800 120.570 -0.247 0.000 2.468 157 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 157 I C -0.317 175.828 176.117 0.046 0.000 1.039 157 I CA -0.862 60.363 61.300 -0.126 0.000 1.074 157 I CB 2.027 39.916 38.000 -0.184 0.000 1.228 157 I HN 0.629 nan 8.210 nan 0.000 0.436 158 T N 0.465 115.131 114.554 0.186 0.000 2.897 158 T HA 0.239 4.589 4.350 -0.000 0.000 0.294 158 T C 0.012 174.851 174.700 0.231 0.000 1.004 158 T CA -0.647 61.589 62.100 0.226 0.000 1.106 158 T CB 1.872 70.926 68.868 0.310 0.000 0.949 158 T HN 0.448 nan 8.240 nan 0.000 0.520 159 D N 1.021 121.533 120.400 0.186 0.000 2.349 159 D HA 0.119 4.758 4.640 -0.000 0.000 0.239 159 D C 0.119 176.560 176.300 0.236 0.000 1.315 159 D CA -0.216 53.898 54.000 0.190 0.000 0.937 159 D CB 0.514 41.399 40.800 0.142 0.000 1.133 159 D HN 0.611 nan 8.370 nan 0.000 0.489 160 K N -0.112 120.440 120.400 0.252 0.000 2.249 160 K HA 0.404 4.723 4.320 -0.000 0.000 0.280 160 K C -0.274 176.436 176.600 0.184 0.000 1.033 160 K CA -0.595 55.872 56.287 0.301 0.000 0.946 160 K CB 0.617 33.356 32.500 0.398 0.000 1.005 160 K HN 0.464 nan 8.250 nan 0.000 0.469 161 C N -0.260 119.123 119.300 0.139 0.000 2.698 161 C HA 0.613 5.073 4.460 -0.000 0.000 0.309 161 C C -0.118 174.883 174.990 0.018 0.000 1.186 161 C CA -1.105 57.956 59.018 0.072 0.000 1.474 161 C CB 0.806 28.587 27.740 0.068 0.000 2.020 161 C HN 0.693 nan 8.230 nan 0.000 0.474 162 V N 4.868 124.775 119.914 -0.012 0.000 2.509 162 V HA 0.766 4.886 4.120 -0.000 0.000 0.284 162 V C -0.283 175.791 176.094 -0.032 0.000 1.047 162 V CA -0.049 62.217 62.300 -0.057 0.000 0.952 162 V CB 1.183 32.963 31.823 -0.070 0.000 0.988 162 V HN 1.069 nan 8.190 nan 0.000 0.469 163 L N 4.126 125.325 121.223 -0.040 0.000 2.341 163 L HA 0.858 5.198 4.340 -0.000 0.000 0.267 163 L C -0.792 176.073 176.870 -0.008 0.000 1.009 163 L CA -0.538 54.297 54.840 -0.007 0.000 0.819 163 L CB 1.681 43.749 42.059 0.016 0.000 1.323 163 L HN 0.549 nan 8.230 nan 0.000 0.425 164 D N 2.249 122.659 120.400 0.016 0.000 2.629 164 D HA 0.467 5.106 4.640 -0.000 0.000 0.250 164 D C -1.115 175.224 176.300 0.064 0.000 1.126 164 D CA -0.305 53.713 54.000 0.030 0.000 0.852 164 D CB 1.712 42.519 40.800 0.012 0.000 1.335 164 D HN 0.727 nan 8.370 nan 0.000 0.518 165 M N 4.519 124.190 119.600 0.119 0.000 2.852 165 M HA 0.285 4.765 4.480 -0.000 0.000 0.321 165 M C 1.470 177.822 176.300 0.087 0.000 1.337 165 M CA -0.426 54.938 55.300 0.107 0.000 1.406 165 M CB 0.830 33.517 32.600 0.145 0.000 1.152 165 M HN 0.212 nan 8.290 nan 0.000 0.508 166 R N 0.465 120.998 120.500 0.054 0.000 2.112 166 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 166 R C 2.388 178.711 176.300 0.039 0.000 1.137 166 R CA 2.186 58.311 56.100 0.042 0.000 0.944 166 R CB -0.658 29.658 30.300 0.028 0.000 0.857 166 R HN 0.696 nan 8.270 nan 0.000 0.435 167 S N 0.346 116.063 115.700 0.028 0.000 2.419 167 S HA -0.139 4.330 4.470 -0.000 0.000 0.235 167 S C 1.771 176.385 174.600 0.023 0.000 1.019 167 S CA 1.261 59.472 58.200 0.019 0.000 0.982 167 S CB -0.089 63.116 63.200 0.009 0.000 0.789 167 S HN 0.265 nan 8.310 nan 0.000 0.490 168 M N 1.203 120.825 119.600 0.036 0.000 2.419 168 M HA 0.220 4.700 4.480 -0.000 0.000 0.252 168 M C -0.091 176.268 176.300 0.098 0.000 1.143 168 M CA -0.023 55.303 55.300 0.044 0.000 0.985 168 M CB -0.022 32.583 32.600 0.009 0.000 1.489 168 M HN 0.079 nan 8.290 nan 0.000 0.484 169 D N 1.862 122.315 120.400 0.089 0.000 2.829 169 D HA -0.257 4.383 4.640 -0.000 0.000 0.219 169 D C -1.305 175.086 176.300 0.152 0.000 1.239 169 D CA 0.920 54.975 54.000 0.092 0.000 0.685 169 D CB -0.627 40.212 40.800 0.065 0.000 0.950 169 D HN 0.344 nan 8.370 nan 0.000 0.398 170 F N 0.792 120.731 119.950 -0.018 0.000 2.561 170 F HA 0.528 5.054 4.527 -0.000 0.000 0.313 170 F C -0.712 175.064 175.800 -0.041 0.000 1.126 170 F CA -0.818 57.162 58.000 -0.034 0.000 0.918 170 F CB 1.288 40.264 39.000 -0.040 0.000 1.199 170 F HN -0.178 nan 8.300 nan 0.000 0.444 171 K N 3.408 123.391 120.400 -0.695 0.000 2.375 171 K HA 0.759 5.079 4.320 -0.000 0.000 0.249 171 K C -1.420 174.734 176.600 -0.744 0.000 0.942 171 K CA -1.042 54.953 56.287 -0.486 0.000 0.806 171 K CB 2.302 34.636 32.500 -0.276 0.000 1.227 171 K HN 0.669 nan 8.250 nan 0.000 0.430 172 S N 0.971 116.432 115.700 -0.399 0.000 2.533 172 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 172 S C -1.029 173.383 174.600 -0.313 0.000 1.143 172 S CA -1.141 56.834 58.200 -0.374 0.000 0.891 172 S CB 1.203 64.308 63.200 -0.160 0.000 1.105 172 S HN 0.473 nan 8.310 nan 0.000 0.468 173 N N 1.503 119.891 118.700 -0.520 0.000 2.493 173 N HA 0.742 5.482 4.740 -0.000 0.000 0.275 173 N C -0.678 174.462 175.510 -0.616 0.000 1.186 173 N CA -0.176 52.500 53.050 -0.624 0.000 0.978 173 N CB 1.698 39.515 38.487 -1.117 0.000 1.184 173 N HN 0.964 nan 8.380 nan 0.000 0.487 174 S N -1.248 114.347 115.700 -0.176 0.000 2.556 174 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 174 S C -1.262 173.538 174.600 0.334 0.000 1.141 174 S CA -1.084 57.188 58.200 0.120 0.000 0.883 174 S CB 1.223 64.467 63.200 0.073 0.000 1.103 174 S HN 0.679 nan 8.310 nan 0.000 0.453 175 A N 1.596 124.687 122.820 0.452 0.000 2.423 175 A HA 0.959 5.279 4.320 -0.000 0.000 0.304 175 A C -0.917 177.016 177.584 0.581 0.000 1.104 175 A CA -0.978 51.354 52.037 0.491 0.000 0.757 175 A CB 1.615 20.953 19.000 0.563 0.000 1.313 175 A HN 1.286 nan 8.150 nan 0.000 0.423 176 V N -0.112 120.132 119.914 0.551 0.000 2.735 176 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 176 V C 0.098 176.485 176.094 0.489 0.000 1.061 176 V CA -0.198 62.439 62.300 0.562 0.000 0.913 176 V CB 1.594 33.714 31.823 0.495 0.000 1.005 176 V HN 1.527 nan 8.190 nan 0.000 0.428 177 A N 3.663 126.738 122.820 0.424 0.000 2.422 177 A HA 0.991 5.311 4.320 -0.000 0.000 0.302 177 A C -1.482 176.369 177.584 0.445 0.000 1.041 177 A CA -0.571 51.528 52.037 0.103 0.000 0.708 177 A CB 1.522 20.221 19.000 -0.501 0.000 1.257 177 A HN 1.529 nan 8.150 nan 0.000 0.414 178 W N 0.487 121.906 121.300 0.198 0.000 3.066 178 W HA 0.807 5.466 4.660 -0.000 0.000 0.330 178 W C -0.970 175.736 176.519 0.313 0.000 1.253 178 W CA -0.551 56.971 57.345 0.295 0.000 1.187 178 W CB 0.755 30.346 29.460 0.219 0.000 1.434 178 W HN 0.711 nan 8.180 nan 0.000 0.572 179 S N 0.381 116.301 115.700 0.367 0.000 2.579 179 S HA 0.245 4.714 4.470 -0.000 0.000 0.272 179 S C -0.247 174.416 174.600 0.105 0.000 1.141 179 S CA -0.828 57.444 58.200 0.120 0.000 0.843 179 S CB 1.914 65.139 63.200 0.043 0.000 1.122 179 S HN 0.712 nan 8.310 nan 0.000 0.468 180 N N 0.269 119.020 118.700 0.085 0.000 2.405 180 N HA 0.030 4.769 4.740 -0.000 0.000 0.175 180 N C 0.301 175.799 175.510 -0.021 0.000 1.051 180 N CA 0.197 53.286 53.050 0.066 0.000 0.899 180 N CB 0.054 38.601 38.487 0.101 0.000 1.000 180 N HN 0.268 nan 8.380 nan 0.000 0.451 181 K N 0.962 121.325 120.400 -0.060 0.000 2.380 181 K HA -0.005 4.315 4.320 -0.000 0.000 0.267 181 K C -0.304 176.211 176.600 -0.142 0.000 0.990 181 K CA 0.256 56.494 56.287 -0.082 0.000 0.946 181 K CB 0.930 33.396 32.500 -0.057 0.000 0.937 181 K HN -0.128 nan 8.250 nan 0.000 0.491 182 S N 2.455 118.096 115.700 -0.098 0.000 3.334 182 S HA 0.156 4.626 4.470 -0.000 0.000 0.188 182 S C -0.421 174.124 174.600 -0.091 0.000 1.404 182 S CA -0.397 57.743 58.200 -0.100 0.000 1.040 182 S CB -0.249 62.916 63.200 -0.058 0.000 1.352 182 S HN 0.670 nan 8.310 nan 0.000 0.501 183 D N 1.340 121.659 120.400 -0.136 0.000 2.971 183 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 183 D C 0.032 176.325 176.300 -0.010 0.000 1.406 183 D CA 0.234 54.208 54.000 -0.044 0.000 1.328 183 D CB 0.182 41.005 40.800 0.038 0.000 1.369 183 D HN 0.528 nan 8.370 nan 0.000 0.364 184 F N 0.477 120.405 119.950 -0.037 0.000 2.497 184 F HA 0.824 5.351 4.527 -0.000 0.000 0.331 184 F C -0.452 175.343 175.800 -0.007 0.000 1.060 184 F CA -1.414 56.566 58.000 -0.034 0.000 0.989 184 F CB 1.689 40.656 39.000 -0.054 0.000 1.245 184 F HN -0.059 nan 8.300 nan 0.000 0.486 185 A N 2.032 124.997 122.820 0.242 0.000 3.216 185 A HA 0.644 4.964 4.320 -0.000 0.000 0.321 185 A C 0.185 177.933 177.584 0.273 0.000 1.042 185 A CA -0.516 51.623 52.037 0.170 0.000 0.838 185 A CB -0.756 18.286 19.000 0.070 0.000 1.136 185 A HN 1.178 nan 8.150 nan 0.000 0.483 186 c N -0.847 118.029 118.600 0.460 0.000 0.336 186 c HA -0.330 4.239 4.570 -0.000 0.000 0.023 186 c C 2.791 176.997 174.090 0.192 0.000 0.209 186 c CA 1.757 58.286 56.329 0.334 0.000 0.510 186 c CB -1.700 41.006 42.510 0.327 0.000 3.212 186 c HN 2.466 nan 8.230 nan 0.000 1.117 187 A N 0.606 123.516 122.820 0.150 0.000 1.673 187 A HA -0.531 3.789 4.320 -0.000 0.000 0.367 187 A C 1.441 178.923 177.584 -0.169 0.000 4.833 187 A CA 3.880 55.793 52.037 -0.206 0.000 1.008 187 A CB -1.793 17.030 19.000 -0.294 0.000 1.008 187 A HN 1.078 nan 8.150 nan 0.000 0.629 188 N N -1.608 117.038 118.700 -0.090 0.000 2.402 188 N HA 0.253 4.993 4.740 -0.000 0.000 0.174 188 N C 1.938 177.292 175.510 -0.260 0.000 1.027 188 N CA 1.170 54.135 53.050 -0.142 0.000 0.891 188 N CB -0.268 38.164 38.487 -0.092 0.000 1.016 188 N HN 0.634 nan 8.380 nan 0.000 0.439 189 A N 0.910 123.480 122.820 -0.417 0.000 1.896 189 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 189 A C 1.261 178.495 177.584 -0.583 0.000 1.206 189 A CA 1.473 53.060 52.037 -0.750 0.000 0.647 189 A CB -1.145 17.402 19.000 -0.754 0.000 0.828 189 A HN 0.442 nan 8.150 nan 0.000 0.455 190 F N 0.702 120.519 119.950 -0.222 0.000 2.676 190 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 190 F C 0.572 176.241 175.800 -0.219 0.000 1.160 190 F CA -0.266 57.594 58.000 -0.233 0.000 1.401 190 F CB -0.790 38.021 39.000 -0.314 0.000 1.037 190 F HN 0.196 nan 8.300 nan 0.000 0.522 191 N N 2.270 120.917 118.700 -0.088 0.000 2.399 191 N HA -0.011 4.729 4.740 -0.000 0.000 0.284 191 N C 0.348 175.804 175.510 -0.089 0.000 1.283 191 N CA 0.138 53.136 53.050 -0.087 0.000 0.972 191 N CB 0.070 38.492 38.487 -0.109 0.000 1.328 191 N HN 0.439 nan 8.380 nan 0.000 0.486 192 N N -0.928 117.730 118.700 -0.070 0.000 2.572 192 N HA -0.108 4.632 4.740 -0.000 0.000 0.336 192 N C 0.272 175.745 175.510 -0.061 0.000 0.585 192 N CA -0.218 52.793 53.050 -0.064 0.000 1.330 192 N CB 0.162 38.611 38.487 -0.062 0.000 1.836 192 N HN 0.143 nan 8.380 nan 0.000 1.694 193 S N 0.315 115.966 115.700 -0.081 0.000 2.846 193 S HA 0.334 4.803 4.470 -0.000 0.000 0.249 193 S C 1.374 175.885 174.600 -0.147 0.000 1.028 193 S CA -0.067 58.079 58.200 -0.090 0.000 1.043 193 S CB -0.521 62.633 63.200 -0.076 0.000 0.990 193 S HN 0.478 nan 8.310 nan 0.000 0.564 194 I N 2.057 122.525 120.570 -0.170 0.000 2.317 194 I HA -0.292 3.878 4.170 -0.000 0.000 0.244 194 I C 0.872 176.882 176.117 -0.179 0.000 0.986 194 I CA 1.925 63.093 61.300 -0.221 0.000 1.286 194 I CB -2.867 35.091 38.000 -0.069 0.000 0.983 194 I HN 0.791 nan 8.210 nan 0.000 0.422 195 I N -0.859 119.666 120.570 -0.075 0.000 4.981 195 I HA -0.155 4.015 4.170 -0.000 0.000 0.126 195 I C -2.129 174.001 176.117 0.022 0.000 1.245 195 I CA 0.116 61.409 61.300 -0.012 0.000 2.651 195 I CB -2.255 35.751 38.000 0.010 0.000 2.094 195 I HN 0.329 nan 8.210 nan 0.000 0.323 196 P HA 0.071 nan 4.420 nan 0.000 0.226 196 P C 0.980 178.322 177.300 0.069 0.000 1.758 196 P CA 0.194 63.338 63.100 0.073 0.000 0.896 196 P CB -0.037 31.739 31.700 0.126 0.000 1.784 197 E N 0.239 120.473 120.200 0.057 0.000 2.085 197 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 197 E C 0.173 176.807 176.600 0.057 0.000 0.994 197 E CA 1.236 57.666 56.400 0.051 0.000 0.801 197 E CB -0.410 29.317 29.700 0.045 0.000 0.743 197 E HN 0.186 nan 8.360 nan 0.000 0.453 198 D N 0.322 120.758 120.400 0.060 0.000 2.567 198 D HA -0.008 4.631 4.640 -0.000 0.000 0.268 198 D C -0.422 175.913 176.300 0.059 0.000 1.448 198 D CA 0.444 54.484 54.000 0.066 0.000 0.811 198 D CB 0.757 41.587 40.800 0.049 0.000 1.192 198 D HN 0.189 nan 8.370 nan 0.000 0.488 199 T N 0.419 114.983 114.554 0.017 0.000 2.867 199 T HA -0.112 4.238 4.350 -0.000 0.000 0.229 199 T C 0.408 174.937 174.700 -0.285 0.000 1.069 199 T CA -0.419 61.590 62.100 -0.152 0.000 1.886 199 T CB -1.501 67.215 68.868 -0.254 0.000 1.081 199 T HN -0.001 nan 8.240 nan 0.000 0.549 200 F N 4.287 124.069 119.950 -0.280 0.000 2.539 200 F HA 0.340 4.867 4.527 -0.000 0.000 0.393 200 F C -0.662 174.923 175.800 -0.358 0.000 1.032 200 F CA -1.511 56.365 58.000 -0.207 0.000 1.120 200 F CB -0.417 38.502 39.000 -0.135 0.000 1.014 200 F HN 0.463 nan 8.300 nan 0.000 0.546 201 F N 7.921 127.603 119.950 -0.447 0.000 2.293 201 F HA 0.398 4.925 4.527 -0.000 0.000 0.370 201 F C -1.793 173.629 175.800 -0.630 0.000 1.090 201 F CA -2.390 55.342 58.000 -0.447 0.000 1.133 201 F CB 0.024 38.910 39.000 -0.189 0.000 1.360 201 F HN 0.398 nan 8.300 nan 0.000 0.489 202 P HA -0.061 nan 4.420 nan 0.000 0.267 202 P C -0.174 177.060 177.300 -0.110 0.000 1.201 202 P CA -0.011 62.825 63.100 -0.440 0.000 0.775 202 P CB 0.692 32.293 31.700 -0.166 0.000 0.854 203 S N 2.584 118.267 115.700 -0.029 0.000 2.835 203 S HA 0.265 4.735 4.470 -0.000 0.000 0.286 203 S C -1.131 173.491 174.600 0.037 0.000 1.194 203 S CA -1.356 56.854 58.200 0.017 0.000 1.031 203 S CB -0.931 62.291 63.200 0.036 0.000 1.216 203 S HN 0.252 nan 8.310 nan 0.000 0.502 204 P HA -0.216 nan 4.420 nan 0.000 0.218 204 P C -0.005 177.324 177.300 0.049 0.000 1.018 204 P CA 1.679 64.810 63.100 0.052 0.000 1.016 204 P CB 0.131 31.858 31.700 0.046 0.000 0.748 205 E N 0.000 120.223 120.200 0.038 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.421 56.400 0.035 0.000 0.976 205 E CB 0.000 29.718 29.700 0.030 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440