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 3eja_1_B DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.189 175.328 -0.232 0.000 0.993 1 H CA 0.000 55.910 56.048 -0.230 0.000 1.023 1 H CB 0.000 29.870 29.762 0.180 0.000 1.292 2 Y N -0.554 119.638 120.300 -0.181 0.000 2.552 2 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 2 Y C -0.061 175.833 175.900 -0.010 0.000 1.094 2 Y CA -1.220 56.797 58.100 -0.140 0.000 1.028 2 Y CB 0.800 39.050 38.460 -0.350 0.000 1.321 2 Y HN 0.426 nan 8.280 nan 0.000 0.456 3 T N -2.868 111.814 114.554 0.214 0.000 2.912 3 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 3 T C -1.213 173.601 174.700 0.190 0.000 0.989 3 T CA -0.575 61.718 62.100 0.321 0.000 0.995 3 T CB 1.166 70.311 68.868 0.462 0.000 1.077 3 T HN 0.703 nan 8.240 nan 0.000 0.531 4 W N 2.010 123.529 121.300 0.366 0.000 2.286 4 W HA 0.355 5.015 4.660 -0.000 0.000 0.296 4 W C -1.944 174.688 176.519 0.187 0.000 0.911 4 W CA -2.148 55.385 57.345 0.312 0.000 1.761 4 W CB 1.363 30.972 29.460 0.247 0.000 1.820 4 W HN 0.627 nan 8.180 nan 0.000 0.403 5 P HA 0.005 nan 4.420 nan 0.000 0.235 5 P C -0.114 176.870 177.300 -0.527 0.000 1.177 5 P CA 0.956 63.473 63.100 -0.971 0.000 0.785 5 P CB 0.672 31.832 31.700 -0.899 0.000 0.885 6 R N -0.721 119.757 120.500 -0.038 0.000 2.680 6 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 6 R C -1.115 175.246 176.300 0.103 0.000 1.026 6 R CA -1.074 55.015 56.100 -0.018 0.000 0.889 6 R CB 1.575 31.814 30.300 -0.101 0.000 1.241 6 R HN -0.217 nan 8.270 nan 0.000 0.463 7 V N -0.649 119.255 119.914 -0.017 0.000 2.769 7 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 7 V C 0.203 176.371 176.094 0.123 0.000 1.061 7 V CA -0.940 61.331 62.300 -0.049 0.000 0.931 7 V CB 1.448 33.088 31.823 -0.305 0.000 1.010 7 V HN 0.995 nan 8.190 nan 0.000 0.433 8 N N 2.760 121.568 118.700 0.181 0.000 1.150 8 N HA -0.291 4.449 4.740 -0.000 0.000 0.130 8 N C 0.773 176.441 175.510 0.264 0.000 0.650 8 N CA 2.244 55.424 53.050 0.217 0.000 0.910 8 N CB -0.893 37.641 38.487 0.079 0.000 1.255 8 N HN 1.197 nan 8.380 nan 0.000 0.537 9 D N 0.475 120.940 120.400 0.108 0.000 2.342 9 D HA 0.218 4.858 4.640 -0.000 0.000 0.221 9 D C 0.827 177.112 176.300 -0.025 0.000 1.101 9 D CA 0.384 54.401 54.000 0.030 0.000 0.837 9 D CB -0.786 40.028 40.800 0.023 0.000 0.938 9 D HN 0.558 nan 8.370 nan 0.000 0.508 10 G N 0.136 108.927 108.800 -0.015 0.000 2.572 10 G HA2 0.465 4.425 3.960 -0.000 0.000 0.261 10 G HA3 0.465 4.425 3.960 -0.000 0.000 0.261 10 G C 0.091 174.942 174.900 -0.082 0.000 1.197 10 G CA -0.092 44.987 45.100 -0.035 0.000 0.870 10 G HN 0.345 nan 8.290 nan 0.000 0.548 11 A N 0.285 123.063 122.820 -0.070 0.000 2.259 11 A HA 0.483 4.803 4.320 -0.000 0.000 0.278 11 A C 0.152 177.656 177.584 -0.133 0.000 1.107 11 A CA -0.519 51.461 52.037 -0.094 0.000 0.828 11 A CB 0.207 19.177 19.000 -0.050 0.000 1.111 11 A HN 0.586 nan 8.150 nan 0.000 0.498 12 D N -0.053 120.237 120.400 -0.184 0.000 2.520 12 D HA 0.086 4.726 4.640 -0.000 0.000 0.243 12 D C -0.106 176.048 176.300 -0.244 0.000 1.160 12 D CA 1.082 54.839 54.000 -0.405 0.000 0.877 12 D CB -0.336 40.267 40.800 -0.328 0.000 1.150 12 D HN 0.533 nan 8.370 nan 0.000 0.494 13 W N 0.294 121.634 121.300 0.067 0.000 4.551 13 W HA -0.276 4.384 4.660 -0.000 0.000 0.343 13 W C 1.514 178.044 176.519 0.018 0.000 1.269 13 W CA 0.199 57.570 57.345 0.043 0.000 0.799 13 W CB -1.992 27.460 29.460 -0.014 0.000 2.352 13 W HN 0.539 nan 8.180 nan 0.000 1.462 14 Q N 0.147 120.018 119.800 0.118 0.000 2.061 14 Q HA -0.164 4.176 4.340 -0.000 0.000 0.195 14 Q C 1.794 177.849 176.000 0.092 0.000 0.967 14 Q CA 1.630 57.483 55.803 0.083 0.000 0.829 14 Q CB 0.008 28.765 28.738 0.032 0.000 0.900 14 Q HN 0.438 nan 8.270 nan 0.000 0.450 15 Q N -0.688 119.159 119.800 0.078 0.000 2.282 15 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 15 Q C -0.869 175.209 176.000 0.129 0.000 0.878 15 Q CA -0.044 55.811 55.803 0.088 0.000 0.944 15 Q CB 1.825 30.592 28.738 0.048 0.000 1.100 15 Q HN 0.037 nan 8.270 nan 0.000 0.509 16 V N 1.831 121.855 119.914 0.184 0.000 2.384 16 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 16 V C 0.081 176.428 176.094 0.423 0.000 1.020 16 V CA -0.924 61.562 62.300 0.309 0.000 0.850 16 V CB 1.504 33.526 31.823 0.332 0.000 0.987 16 V HN 0.200 nan 8.190 nan 0.000 0.436 17 R N 3.156 123.863 120.500 0.345 0.000 2.537 17 R HA 0.053 4.393 4.340 -0.000 0.000 0.281 17 R C 0.336 176.784 176.300 0.246 0.000 0.988 17 R CA -0.067 56.182 56.100 0.249 0.000 1.077 17 R CB 0.460 30.875 30.300 0.192 0.000 0.932 17 R HN 0.558 nan 8.270 nan 0.000 0.409 18 K N 2.743 123.135 120.400 -0.014 0.000 2.382 18 K HA 0.065 4.385 4.320 -0.000 0.000 0.286 18 K C -0.258 176.000 176.600 -0.571 0.000 1.062 18 K CA -0.121 55.812 56.287 -0.590 0.000 1.000 18 K CB 0.516 32.561 32.500 -0.758 0.000 0.954 18 K HN 0.629 nan 8.250 nan 0.000 0.470 19 A N 4.069 126.412 122.820 -0.795 0.000 2.386 19 A HA 0.054 4.374 4.320 -0.000 0.000 0.248 19 A C 0.454 177.792 177.584 -0.410 0.000 1.082 19 A CA -0.392 51.410 52.037 -0.392 0.000 0.789 19 A CB 0.321 19.199 19.000 -0.204 0.000 1.025 19 A HN 0.855 nan 8.150 nan 0.000 0.490 20 D N 0.638 120.805 120.400 -0.388 0.000 2.309 20 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 20 D C 1.130 177.181 176.300 -0.414 0.000 0.968 20 D CA 1.603 55.453 54.000 -0.250 0.000 0.882 20 D CB 0.015 40.784 40.800 -0.051 0.000 0.918 20 D HN 0.715 nan 8.370 nan 0.000 0.503 21 N N 0.485 118.701 118.700 -0.806 0.000 2.314 21 N HA -0.081 4.659 4.740 -0.000 0.000 0.200 21 N C 1.663 177.011 175.510 -0.270 0.000 1.135 21 N CA -0.233 52.487 53.050 -0.549 0.000 0.835 21 N CB -0.955 37.161 38.487 -0.618 0.000 0.989 21 N HN 0.419 nan 8.380 nan 0.000 0.478 22 W N 0.305 121.412 121.300 -0.322 0.000 2.341 22 W HA -0.134 4.526 4.660 -0.000 0.000 0.283 22 W C 0.780 177.324 176.519 0.041 0.000 1.215 22 W CA 0.633 57.900 57.345 -0.131 0.000 1.211 22 W CB -0.598 28.521 29.460 -0.569 0.000 1.131 22 W HN 0.238 nan 8.180 nan 0.000 0.552 23 Q N 0.527 119.774 119.800 -0.922 0.000 2.462 23 Q HA -0.087 4.253 4.340 -0.000 0.000 0.224 23 Q C 1.821 177.604 176.000 -0.362 0.000 0.911 23 Q CA 1.352 56.666 55.803 -0.815 0.000 0.925 23 Q CB 0.040 27.990 28.738 -1.313 0.000 1.063 23 Q HN 0.293 nan 8.270 nan 0.000 0.572 24 D N -1.144 119.073 120.400 -0.305 0.000 2.348 24 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 24 D C -0.150 176.172 176.300 0.037 0.000 0.998 24 D CA 0.448 54.380 54.000 -0.113 0.000 0.873 24 D CB -0.265 40.469 40.800 -0.110 0.000 0.925 24 D HN 0.208 nan 8.370 nan 0.000 0.524 25 N N -0.930 117.770 118.700 0.000 0.000 2.753 25 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 25 N C 0.798 176.278 175.510 -0.049 0.000 1.097 25 N CA 0.666 53.766 53.050 0.083 0.000 0.786 25 N CB -1.399 37.209 38.487 0.202 0.000 1.137 25 N HN 0.454 nan 8.380 nan 0.000 0.566 26 G N -0.450 108.283 108.800 -0.112 0.000 2.529 26 G HA2 0.395 4.355 3.960 -0.000 0.000 0.277 26 G HA3 0.395 4.355 3.960 -0.000 0.000 0.277 26 G C -0.159 174.721 174.900 -0.033 0.000 1.383 26 G CA 0.322 45.262 45.100 -0.266 0.000 1.050 26 G HN 0.403 nan 8.290 nan 0.000 0.526 27 Y N -3.737 116.509 120.300 -0.091 0.000 2.638 27 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 27 Y C -0.632 175.080 175.900 -0.313 0.000 1.084 27 Y CA -1.753 56.141 58.100 -0.344 0.000 1.068 27 Y CB 1.010 38.938 38.460 -0.887 0.000 1.294 27 Y HN 0.359 nan 8.280 nan 0.000 0.480 28 V N 1.689 121.383 119.914 -0.366 0.000 2.432 28 V HA 0.478 4.598 4.120 -0.000 0.000 0.275 28 V C 0.641 176.788 176.094 0.088 0.000 1.043 28 V CA 0.455 62.547 62.300 -0.347 0.000 0.925 28 V CB 0.848 32.294 31.823 -0.629 0.000 0.985 28 V HN 1.159 nan 8.190 nan 0.000 0.466 29 G N 2.543 111.399 108.800 0.094 0.000 2.939 29 G HA2 0.062 4.022 3.960 -0.000 0.000 0.216 29 G HA3 0.062 4.022 3.960 -0.000 0.000 0.216 29 G C 0.146 175.086 174.900 0.067 0.000 1.125 29 G CA 0.057 45.268 45.100 0.185 0.000 0.766 29 G HN 0.633 nan 8.290 nan 0.000 0.541 30 D N 1.126 121.500 120.400 -0.044 0.000 2.414 30 D HA 0.238 4.878 4.640 -0.000 0.000 0.232 30 D C 1.663 177.865 176.300 -0.164 0.000 1.070 30 D CA -0.626 53.330 54.000 -0.075 0.000 0.839 30 D CB 1.801 42.558 40.800 -0.072 0.000 1.079 30 D HN 0.013 nan 8.370 nan 0.000 0.521 31 V N 2.046 121.867 119.914 -0.155 0.000 3.078 31 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 31 V C 1.570 177.569 176.094 -0.159 0.000 1.122 31 V CA 1.869 64.035 62.300 -0.224 0.000 1.141 31 V CB -1.192 30.564 31.823 -0.110 0.000 0.735 31 V HN 0.660 nan 8.190 nan 0.000 0.498 32 T N -1.228 113.257 114.554 -0.116 0.000 3.107 32 T HA 0.173 4.523 4.350 -0.000 0.000 0.249 32 T C 0.932 175.568 174.700 -0.106 0.000 1.096 32 T CA 0.487 62.529 62.100 -0.097 0.000 1.012 32 T CB -0.496 68.333 68.868 -0.065 0.000 0.977 32 T HN 0.801 nan 8.240 nan 0.000 0.527 33 S N 1.637 117.259 115.700 -0.131 0.000 2.584 33 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 33 S C -1.863 172.654 174.600 -0.139 0.000 1.311 33 S CA -1.240 56.886 58.200 -0.125 0.000 1.034 33 S CB 1.352 64.472 63.200 -0.132 0.000 0.939 33 S HN -0.038 nan 8.310 nan 0.000 0.513 34 P HA -0.142 nan 4.420 nan 0.000 0.217 34 P C 1.319 178.543 177.300 -0.126 0.000 1.148 34 P CA 1.273 64.313 63.100 -0.100 0.000 0.828 34 P CB -0.013 31.648 31.700 -0.065 0.000 0.783 35 Q N -1.342 118.373 119.800 -0.142 0.000 2.291 35 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 35 Q C 1.934 177.739 176.000 -0.325 0.000 0.976 35 Q CA 0.672 56.366 55.803 -0.181 0.000 0.875 35 Q CB -0.633 27.977 28.738 -0.214 0.000 0.927 35 Q HN 0.231 nan 8.270 nan 0.000 0.450 36 I N 0.687 121.048 120.570 -0.349 0.000 2.567 36 I HA -0.254 3.916 4.170 -0.000 0.000 0.257 36 I C 2.208 177.992 176.117 -0.554 0.000 1.184 36 I CA 1.194 62.214 61.300 -0.467 0.000 1.451 36 I CB -0.173 37.567 38.000 -0.433 0.000 1.089 36 I HN 0.063 nan 8.210 nan 0.000 0.441 37 R N -0.738 119.504 120.500 -0.430 0.000 2.060 37 R HA -0.055 4.285 4.340 -0.000 0.000 0.225 37 R C 1.191 177.202 176.300 -0.482 0.000 1.155 37 R CA 2.003 57.774 56.100 -0.549 0.000 0.930 37 R CB -0.256 29.872 30.300 -0.286 0.000 0.829 37 R HN 0.392 nan 8.270 nan 0.000 0.433 38 c N -0.230 118.250 118.600 -0.200 0.000 3.365 38 c HA 0.363 4.933 4.570 -0.000 0.000 0.266 38 c C -0.574 173.604 174.090 0.145 0.000 1.631 38 c CA -0.847 55.463 56.329 -0.031 0.000 1.789 38 c CB -0.827 41.718 42.510 0.057 0.000 3.088 38 c HN 0.721 nan 8.230 nan 0.000 0.547 39 F N 2.108 122.008 119.950 -0.083 0.000 3.091 39 F HA -0.191 4.336 4.527 -0.000 0.000 0.288 39 F C 0.133 175.915 175.800 -0.031 0.000 0.907 39 F CA 1.030 59.005 58.000 -0.042 0.000 1.028 39 F CB -1.545 37.469 39.000 0.023 0.000 1.022 39 F HN 0.477 nan 8.300 nan 0.000 0.665 40 Q N -0.348 119.562 119.800 0.184 0.000 2.347 40 Q HA 0.673 5.013 4.340 -0.000 0.000 0.265 40 Q C 0.956 176.989 176.000 0.055 0.000 1.024 40 Q CA 0.151 56.013 55.803 0.098 0.000 0.731 40 Q CB 1.638 30.408 28.738 0.052 0.000 1.245 40 Q HN 0.245 nan 8.270 nan 0.000 0.472 41 A N 2.232 125.085 122.820 0.055 0.000 1.940 41 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 41 A C 0.832 178.418 177.584 0.003 0.000 1.176 41 A CA 1.310 53.358 52.037 0.019 0.000 0.631 41 A CB 0.195 19.208 19.000 0.020 0.000 0.814 41 A HN 0.550 nan 8.150 nan 0.000 0.446 42 T N 1.553 116.111 114.554 0.006 0.000 2.833 42 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 42 T C -2.882 171.816 174.700 -0.002 0.000 1.015 42 T CA -1.077 61.021 62.100 -0.003 0.000 0.963 42 T CB 1.617 70.482 68.868 -0.006 0.000 0.955 42 T HN 0.014 nan 8.240 nan 0.000 0.449 43 P HA 0.305 nan 4.420 nan 0.000 0.266 43 P C -0.646 176.656 177.300 0.004 0.000 1.195 43 P CA -0.113 62.990 63.100 0.005 0.000 0.768 43 P CB 0.529 32.227 31.700 -0.004 0.000 0.838 44 S N 2.794 118.501 115.700 0.011 0.000 2.649 44 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 44 S C -2.957 171.658 174.600 0.025 0.000 1.176 44 S CA -1.547 56.655 58.200 0.003 0.000 0.988 44 S CB 0.971 64.154 63.200 -0.027 0.000 1.071 44 S HN 0.151 nan 8.310 nan 0.000 0.478 45 P HA 0.337 nan 4.420 nan 0.000 0.272 45 P C -0.562 176.775 177.300 0.063 0.000 1.230 45 P CA -0.349 62.788 63.100 0.061 0.000 0.788 45 P CB 0.507 32.237 31.700 0.051 0.000 0.949 46 A N 3.464 126.342 122.820 0.098 0.000 2.351 46 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 46 A C -1.360 176.271 177.584 0.078 0.000 1.087 46 A CA -1.128 50.973 52.037 0.107 0.000 0.798 46 A CB -0.854 18.235 19.000 0.148 0.000 1.033 46 A HN 0.381 nan 8.150 nan 0.000 0.488 47 P HA -0.020 nan 4.420 nan 0.000 0.223 47 P C 0.405 177.737 177.300 0.053 0.000 1.151 47 P CA 1.550 64.678 63.100 0.048 0.000 0.787 47 P CB 0.082 31.806 31.700 0.040 0.000 0.788 48 S N -2.332 113.409 115.700 0.068 0.000 2.697 48 S HA 0.617 5.087 4.470 -0.000 0.000 0.289 48 S C -0.935 173.720 174.600 0.092 0.000 1.149 48 S CA -0.812 57.431 58.200 0.070 0.000 0.850 48 S CB 1.673 64.907 63.200 0.056 0.000 1.151 48 S HN -0.229 nan 8.310 nan 0.000 0.491 49 V N 1.484 121.459 119.914 0.101 0.000 2.604 49 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 49 V C -0.854 175.297 176.094 0.094 0.000 1.043 49 V CA -0.762 61.616 62.300 0.130 0.000 0.888 49 V CB 1.482 33.429 31.823 0.205 0.000 0.995 49 V HN 0.889 nan 8.190 nan 0.000 0.429 50 L N 5.073 126.343 121.223 0.079 0.000 2.278 50 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 50 L C 0.084 176.973 176.870 0.032 0.000 1.072 50 L CA 0.255 55.121 54.840 0.043 0.000 0.819 50 L CB 0.505 42.575 42.059 0.018 0.000 1.176 50 L HN 0.591 nan 8.230 nan 0.000 0.435 51 N N 3.365 122.076 118.700 0.017 0.000 2.488 51 N HA 0.365 5.105 4.740 -0.000 0.000 0.274 51 N C -0.281 175.221 175.510 -0.013 0.000 1.111 51 N CA -0.059 52.987 53.050 -0.006 0.000 0.974 51 N CB 1.301 39.785 38.487 -0.005 0.000 1.089 51 N HN 0.709 nan 8.380 nan 0.000 0.465 52 T N -0.763 113.775 114.554 -0.026 0.000 2.792 52 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 52 T C -0.987 173.692 174.700 -0.035 0.000 1.310 52 T CA -0.646 61.437 62.100 -0.028 0.000 1.007 52 T CB 0.916 69.765 68.868 -0.032 0.000 1.335 52 T HN 0.526 nan 8.240 nan 0.000 0.504 53 T N 0.378 114.915 114.554 -0.029 0.000 2.925 53 T HA 0.791 5.141 4.350 -0.000 0.000 0.285 53 T C 0.298 174.981 174.700 -0.029 0.000 1.021 53 T CA -0.550 61.535 62.100 -0.026 0.000 1.042 53 T CB 1.253 70.111 68.868 -0.017 0.000 1.037 53 T HN 0.908 nan 8.240 nan 0.000 0.481 54 A N 0.934 123.739 122.820 -0.024 0.000 2.520 54 A HA 0.539 4.859 4.320 -0.000 0.000 0.245 54 A C 1.620 179.202 177.584 -0.002 0.000 1.072 54 A CA 0.330 52.357 52.037 -0.017 0.000 0.761 54 A CB -1.318 17.682 19.000 -0.001 0.000 1.004 54 A HN 2.348 nan 8.150 nan 0.000 0.499 55 G N 1.354 110.157 108.800 0.004 0.000 2.194 55 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 55 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 55 G C 0.663 175.564 174.900 0.001 0.000 0.987 55 G CA 0.856 45.961 45.100 0.009 0.000 0.635 55 G HN 2.131 nan 8.290 nan 0.000 0.520 56 S N -0.382 115.313 115.700 -0.009 0.000 2.681 56 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 56 S C 0.047 174.634 174.600 -0.023 0.000 1.209 56 S CA 0.543 58.734 58.200 -0.015 0.000 0.988 56 S CB 1.895 65.084 63.200 -0.019 0.000 1.006 56 S HN 0.567 nan 8.310 nan 0.000 0.558 57 T N 1.423 115.959 114.554 -0.030 0.000 2.771 57 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 57 T C -0.625 174.033 174.700 -0.069 0.000 0.982 57 T CA -0.518 61.552 62.100 -0.050 0.000 0.978 57 T CB 1.113 69.954 68.868 -0.045 0.000 0.930 57 T HN 0.523 nan 8.240 nan 0.000 0.447 58 V N 3.798 123.649 119.914 -0.105 0.000 2.427 58 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 58 V C 0.483 176.479 176.094 -0.163 0.000 1.034 58 V CA -0.648 61.582 62.300 -0.117 0.000 0.893 58 V CB 1.793 33.543 31.823 -0.122 0.000 0.982 58 V HN 0.953 nan 8.190 nan 0.000 0.452 59 T N 5.164 119.634 114.554 -0.140 0.000 2.743 59 T HA 0.386 4.736 4.350 -0.000 0.000 0.293 59 T C -0.797 173.795 174.700 -0.181 0.000 0.945 59 T CA 0.024 61.992 62.100 -0.220 0.000 1.030 59 T CB 0.121 68.824 68.868 -0.274 0.000 0.912 59 T HN 0.448 nan 8.240 nan 0.000 0.483 60 Y N 2.225 122.411 120.300 -0.190 0.000 2.328 60 Y HA 0.461 5.011 4.550 -0.000 0.000 0.337 60 Y C -0.932 175.129 175.900 0.268 0.000 1.008 60 Y CA -1.742 56.417 58.100 0.098 0.000 1.129 60 Y CB 0.856 39.377 38.460 0.101 0.000 1.185 60 Y HN 0.656 nan 8.280 nan 0.000 0.476 61 W N 4.197 125.894 121.300 0.661 0.000 2.469 61 W HA 0.730 5.390 4.660 -0.000 0.000 0.320 61 W C -0.474 176.295 176.519 0.416 0.000 1.086 61 W CA -0.635 56.981 57.345 0.451 0.000 1.211 61 W CB 1.292 30.863 29.460 0.185 0.000 1.298 61 W HN 0.667 nan 8.180 nan 0.000 0.525 62 A N 3.350 126.349 122.820 0.299 0.000 2.306 62 A HA 0.601 4.921 4.320 -0.000 0.000 0.330 62 A C -0.725 176.855 177.584 -0.007 0.000 1.146 62 A CA -0.722 51.174 52.037 -0.235 0.000 0.827 62 A CB 1.006 19.469 19.000 -0.895 0.000 1.178 62 A HN 0.678 nan 8.150 nan 0.000 0.490 63 N N 2.113 120.798 118.700 -0.025 0.000 2.454 63 N HA 0.388 5.128 4.740 -0.000 0.000 0.291 63 N C -3.034 172.538 175.510 0.103 0.000 1.079 63 N CA -1.353 51.727 53.050 0.049 0.000 0.893 63 N CB 2.758 41.279 38.487 0.057 0.000 1.512 63 N HN 0.400 nan 8.380 nan 0.000 0.497 64 P HA 0.134 nan 4.420 nan 0.000 0.323 64 P C -0.759 176.533 177.300 -0.014 0.000 1.319 64 P CA -0.144 62.991 63.100 0.059 0.000 0.741 64 P CB 0.520 32.259 31.700 0.065 0.000 1.545 65 D N -0.685 119.702 120.400 -0.022 0.000 2.525 65 D HA 0.019 4.659 4.640 -0.000 0.000 0.235 65 D C 0.014 176.141 176.300 -0.289 0.000 1.137 65 D CA 0.223 54.169 54.000 -0.091 0.000 0.868 65 D CB -0.128 40.647 40.800 -0.043 0.000 1.180 65 D HN -0.042 nan 8.370 nan 0.000 0.465 66 V N 3.611 123.203 119.914 -0.538 0.000 2.506 66 V HA -0.154 3.966 4.120 -0.000 0.000 0.296 66 V C 0.715 176.492 176.094 -0.529 0.000 1.004 66 V CA 0.853 62.519 62.300 -1.056 0.000 1.150 66 V CB -0.820 30.649 31.823 -0.590 0.000 0.911 66 V HN 0.611 nan 8.190 nan 0.000 0.476 67 Y N 2.987 122.916 120.300 -0.618 0.000 2.499 67 Y HA 0.443 4.993 4.550 -0.000 0.000 0.253 67 Y C 0.725 176.476 175.900 -0.248 0.000 1.105 67 Y CA -0.783 57.131 58.100 -0.310 0.000 1.240 67 Y CB -0.026 38.274 38.460 -0.267 0.000 1.289 67 Y HN 0.571 nan 8.280 nan 0.000 0.534 68 H N 4.294 123.188 119.070 -0.292 0.000 2.525 68 H HA 0.310 4.866 4.556 -0.000 0.000 0.339 68 H C -2.464 172.720 175.328 -0.240 0.000 1.109 68 H CA -2.407 53.482 56.048 -0.265 0.000 1.352 68 H CB 1.119 30.675 29.762 -0.343 0.000 1.461 68 H HN 0.091 nan 8.280 nan 0.000 0.533 69 P HA 0.253 nan 4.420 nan 0.000 0.271 69 P C 0.202 176.853 177.300 -1.081 0.000 1.216 69 P CA 0.116 62.881 63.100 -0.557 0.000 0.771 69 P CB 1.035 32.597 31.700 -0.229 0.000 0.864 70 G N 3.137 110.762 108.800 -1.959 0.000 2.350 70 G HA2 0.233 4.192 3.960 -0.000 0.000 0.304 70 G HA3 0.233 4.192 3.960 -0.000 0.000 0.304 70 G C -3.492 170.782 174.900 -1.043 0.000 1.421 70 G CA -0.902 43.103 45.100 -1.825 0.000 0.934 70 G HN 0.361 nan 8.290 nan 0.000 0.632 71 P HA 0.520 nan 4.420 nan 0.000 0.277 71 P C -0.405 176.872 177.300 -0.038 0.000 1.240 71 P CA -0.323 62.745 63.100 -0.054 0.000 0.798 71 P CB 1.862 33.635 31.700 0.123 0.000 0.979 72 V N 3.479 123.421 119.914 0.047 0.000 2.435 72 V HA 0.326 4.446 4.120 -0.000 0.000 0.290 72 V C 0.333 176.421 176.094 -0.011 0.000 1.030 72 V CA -0.223 62.046 62.300 -0.053 0.000 0.881 72 V CB 1.103 32.894 31.823 -0.053 0.000 0.983 72 V HN 0.543 nan 8.190 nan 0.000 0.445 73 Q N 3.618 123.271 119.800 -0.244 0.000 2.389 73 Q HA 0.646 4.986 4.340 -0.000 0.000 0.277 73 Q C -1.860 173.840 176.000 -0.500 0.000 1.082 73 Q CA -0.595 55.142 55.803 -0.110 0.000 0.810 73 Q CB 3.171 31.962 28.738 0.087 0.000 1.374 73 Q HN 0.599 nan 8.270 nan 0.000 0.422 74 F N 0.820 120.795 119.950 0.042 0.000 2.540 74 F HA 0.550 5.077 4.527 -0.000 0.000 0.317 74 F C -0.862 174.931 175.800 -0.013 0.000 1.104 74 F CA -0.624 57.362 58.000 -0.024 0.000 0.913 74 F CB 1.348 40.299 39.000 -0.081 0.000 1.170 74 F HN 0.416 nan 8.300 nan 0.000 0.450 75 Y N 1.883 122.294 120.300 0.185 0.000 2.570 75 Y HA 0.763 5.313 4.550 -0.000 0.000 0.345 75 Y C -0.252 175.773 175.900 0.209 0.000 1.014 75 Y CA -1.226 56.993 58.100 0.198 0.000 1.063 75 Y CB 2.197 40.819 38.460 0.271 0.000 1.272 75 Y HN 0.405 nan 8.280 nan 0.000 0.477 76 M N 1.439 121.068 119.600 0.049 0.000 2.619 76 M HA 0.839 5.319 4.480 -0.000 0.000 0.297 76 M C -1.278 174.813 176.300 -0.350 0.000 1.229 76 M CA -0.961 54.249 55.300 -0.150 0.000 0.860 76 M CB 2.715 35.050 32.600 -0.440 0.000 1.741 76 M HN 0.706 nan 8.290 nan 0.000 0.462 77 A N 1.664 124.350 122.820 -0.223 0.000 2.459 77 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 77 A C -1.355 176.176 177.584 -0.088 0.000 1.039 77 A CA -0.711 51.148 52.037 -0.297 0.000 0.698 77 A CB 1.653 19.951 19.000 -1.169 0.000 1.261 77 A HN 0.893 nan 8.150 nan 0.000 0.405 78 R N 2.235 122.587 120.500 -0.245 0.000 2.254 78 R HA 0.509 4.849 4.340 -0.000 0.000 0.318 78 R C -0.802 174.876 176.300 -1.036 0.000 1.031 78 R CA -0.327 55.255 56.100 -0.862 0.000 0.905 78 R CB 0.722 30.548 30.300 -0.791 0.000 1.050 78 R HN 0.538 nan 8.270 nan 0.000 0.456 79 V N 7.501 126.718 119.914 -1.163 0.000 2.572 79 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 79 V C -1.884 173.675 176.094 -0.892 0.000 1.039 79 V CA -1.413 59.983 62.300 -1.507 0.000 1.055 79 V CB 0.874 32.206 31.823 -0.819 0.000 0.969 79 V HN 0.800 nan 8.190 nan 0.000 0.482 80 P HA 0.100 nan 4.420 nan 0.000 0.269 80 P C 0.551 177.678 177.300 -0.287 0.000 1.209 80 P CA -0.181 62.671 63.100 -0.414 0.000 0.776 80 P CB 0.530 32.059 31.700 -0.287 0.000 0.876 81 D N 2.270 122.562 120.400 -0.180 0.000 2.170 81 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 81 D C 1.828 178.072 176.300 -0.093 0.000 1.004 81 D CA 1.967 55.904 54.000 -0.106 0.000 0.860 81 D CB -0.625 40.133 40.800 -0.071 0.000 0.931 81 D HN 0.577 nan 8.370 nan 0.000 0.448 82 G N -0.148 108.594 108.800 -0.096 0.000 3.262 82 G HA2 0.051 4.011 3.960 -0.000 0.000 0.228 82 G HA3 0.051 4.011 3.960 -0.000 0.000 0.228 82 G C 0.336 175.189 174.900 -0.079 0.000 1.197 82 G CA -0.103 44.955 45.100 -0.070 0.000 0.819 82 G HN 0.081 nan 8.290 nan 0.000 0.531 83 E N -0.182 119.939 120.200 -0.131 0.000 2.244 83 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 83 E C -1.365 175.136 176.600 -0.165 0.000 0.914 83 E CA -0.794 55.529 56.400 -0.128 0.000 0.794 83 E CB 1.713 31.290 29.700 -0.205 0.000 1.210 83 E HN -0.027 nan 8.360 nan 0.000 0.414 84 D N 2.501 122.840 120.400 -0.102 0.000 2.232 84 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 84 D C 0.926 177.170 176.300 -0.094 0.000 1.093 84 D CA -0.229 53.683 54.000 -0.146 0.000 0.845 84 D CB 1.103 41.855 40.800 -0.079 0.000 1.124 84 D HN 0.590 nan 8.370 nan 0.000 0.467 85 I N 4.195 124.634 120.570 -0.218 0.000 2.315 85 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 85 I C 1.382 177.537 176.117 0.063 0.000 1.125 85 I CA 1.191 62.460 61.300 -0.052 0.000 1.392 85 I CB 0.105 38.050 38.000 -0.092 0.000 1.065 85 I HN 0.348 nan 8.210 nan 0.000 0.424 86 N N 0.300 119.004 118.700 0.007 0.000 2.309 86 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 86 N C 1.703 177.249 175.510 0.059 0.000 1.018 86 N CA 1.549 54.622 53.050 0.038 0.000 0.876 86 N CB -0.129 38.362 38.487 0.008 0.000 0.972 86 N HN 0.548 nan 8.380 nan 0.000 0.434 87 S N -2.257 113.488 115.700 0.075 0.000 2.559 87 S HA 0.122 4.592 4.470 -0.000 0.000 0.226 87 S C -0.046 174.633 174.600 0.132 0.000 1.000 87 S CA -0.773 57.474 58.200 0.079 0.000 0.948 87 S CB -0.073 63.158 63.200 0.052 0.000 0.870 87 S HN 0.296 nan 8.310 nan 0.000 0.497 88 W N 2.888 124.176 121.300 -0.020 0.000 2.361 88 W HA 0.585 5.245 4.660 -0.000 0.000 0.309 88 W C -0.020 176.509 176.519 0.018 0.000 1.122 88 W CA -0.605 56.730 57.345 -0.016 0.000 1.208 88 W CB 1.035 30.467 29.460 -0.046 0.000 1.246 88 W HN 0.020 nan 8.180 nan 0.000 0.490 89 N N 3.305 121.673 118.700 -0.553 0.000 2.184 89 N HA 0.134 4.874 4.740 -0.000 0.000 0.206 89 N C 0.684 175.887 175.510 -0.512 0.000 1.151 89 N CA 0.690 53.521 53.050 -0.365 0.000 0.878 89 N CB 0.975 39.342 38.487 -0.199 0.000 1.014 89 N HN 0.786 nan 8.380 nan 0.000 0.512 90 G N 1.794 109.755 108.800 -1.398 0.000 2.248 90 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 90 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 90 G C -0.694 174.017 174.900 -0.315 0.000 1.082 90 G CA -0.238 44.248 45.100 -1.024 0.000 0.863 90 G HN 0.171 nan 8.290 nan 0.000 0.495 91 D N 0.320 120.467 120.400 -0.422 0.000 2.368 91 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 91 D C 1.271 177.537 176.300 -0.057 0.000 1.169 91 D CA 1.479 55.387 54.000 -0.154 0.000 0.906 91 D CB 0.840 41.543 40.800 -0.161 0.000 1.187 91 D HN 1.459 nan 8.370 nan 0.000 0.435 92 G N -0.002 108.798 108.800 0.000 0.000 2.750 92 G HA2 0.024 3.984 3.960 -0.000 0.000 0.228 92 G HA3 0.024 3.984 3.960 -0.000 0.000 0.228 92 G C -0.141 174.800 174.900 0.067 0.000 1.367 92 G CA -0.212 44.901 45.100 0.022 0.000 0.871 92 G HN 0.787 nan 8.290 nan 0.000 0.560 93 A N -0.147 122.705 122.820 0.053 0.000 2.915 93 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 93 A C 1.418 179.065 177.584 0.104 0.000 1.632 93 A CA 0.954 53.035 52.037 0.073 0.000 1.337 93 A CB -0.545 18.478 19.000 0.038 0.000 1.111 93 A HN 2.317 nan 8.150 nan 0.000 0.569 94 V N -2.910 117.077 119.914 0.123 0.000 3.432 94 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 94 V C -0.066 176.054 176.094 0.044 0.000 1.464 94 V CA -0.546 61.788 62.300 0.056 0.000 1.046 94 V CB -0.998 30.836 31.823 0.017 0.000 0.887 94 V HN 0.594 nan 8.190 nan 0.000 0.441 95 W N 2.068 123.502 121.300 0.222 0.000 2.390 95 W HA 0.720 5.380 4.660 -0.000 0.000 0.312 95 W C -0.342 176.416 176.519 0.398 0.000 1.123 95 W CA -0.985 56.527 57.345 0.278 0.000 1.202 95 W CB 1.233 30.857 29.460 0.274 0.000 1.251 95 W HN 0.295 nan 8.180 nan 0.000 0.511 96 F N 0.881 121.156 119.950 0.541 0.000 2.546 96 F HA 0.601 5.128 4.527 -0.000 0.000 0.320 96 F C -0.346 175.698 175.800 0.407 0.000 1.076 96 F CA -2.282 55.957 58.000 0.399 0.000 0.928 96 F CB 1.056 40.143 39.000 0.144 0.000 1.189 96 F HN 0.188 nan 8.300 nan 0.000 0.465 97 K N 2.021 122.592 120.400 0.285 0.000 2.276 97 K HA 0.444 4.764 4.320 -0.000 0.000 0.283 97 K C 0.354 177.052 176.600 0.164 0.000 1.044 97 K CA -0.166 56.011 56.287 -0.183 0.000 0.944 97 K CB 1.441 33.731 32.500 -0.350 0.000 1.012 97 K HN 0.832 nan 8.250 nan 0.000 0.472 98 V N 1.863 121.856 119.914 0.132 0.000 3.645 98 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 98 V C -0.578 175.696 176.094 0.300 0.000 1.356 98 V CA -0.131 62.337 62.300 0.280 0.000 1.051 98 V CB -0.547 31.436 31.823 0.267 0.000 0.828 98 V HN 0.759 nan 8.190 nan 0.000 0.441 99 Y N 1.629 121.994 120.300 0.108 0.000 2.474 99 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 99 Y C -1.334 174.613 175.900 0.079 0.000 1.160 99 Y CA -0.919 57.273 58.100 0.152 0.000 1.056 99 Y CB 1.585 40.231 38.460 0.311 0.000 1.330 99 Y HN 0.531 nan 8.280 nan 0.000 0.447 100 E N 3.693 123.662 120.200 -0.385 0.000 2.372 100 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 100 E C -1.929 174.295 176.600 -0.627 0.000 0.946 100 E CA -0.978 55.246 56.400 -0.294 0.000 0.769 100 E CB 2.590 32.200 29.700 -0.150 0.000 1.230 100 E HN 0.494 nan 8.360 nan 0.000 0.442 101 D N 0.649 120.836 120.400 -0.355 0.000 2.494 101 D HA 0.440 5.080 4.640 -0.000 0.000 0.259 101 D C -0.493 175.493 176.300 -0.523 0.000 1.109 101 D CA -0.421 53.376 54.000 -0.339 0.000 1.040 101 D CB 0.904 41.750 40.800 0.077 0.000 1.175 101 D HN 0.507 nan 8.370 nan 0.000 0.584 102 H N -1.638 117.474 119.070 0.071 0.000 2.894 102 H HA 0.393 4.949 4.556 -0.000 0.000 0.367 102 H C -2.357 172.805 175.328 -0.277 0.000 1.144 102 H CA -1.361 54.684 56.048 -0.004 0.000 1.180 102 H CB 1.931 31.701 29.762 0.014 0.000 1.758 102 H HN 0.334 nan 8.280 nan 0.000 0.541 103 P HA 0.080 nan 4.420 nan 0.000 0.274 103 P C -0.015 176.649 177.300 -1.060 0.000 1.237 103 P CA -0.353 62.030 63.100 -1.194 0.000 0.793 103 P CB 0.843 31.293 31.700 -2.084 0.000 0.977 104 T N 1.936 115.987 114.554 -0.837 0.000 2.856 104 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 104 T C -0.306 173.962 174.700 -0.721 0.000 0.980 104 T CA 0.159 61.882 62.100 -0.628 0.000 1.091 104 T CB -0.268 68.420 68.868 -0.299 0.000 0.936 104 T HN 0.107 nan 8.240 nan 0.000 0.503 105 F N 2.033 121.897 119.950 -0.144 0.000 2.415 105 F HA 0.675 5.202 4.527 -0.000 0.000 0.348 105 F C 0.946 176.701 175.800 -0.074 0.000 1.119 105 F CA -0.394 57.537 58.000 -0.116 0.000 1.069 105 F CB 1.446 40.394 39.000 -0.088 0.000 1.124 105 F HN 0.734 nan 8.300 nan 0.000 0.472 106 G N 0.750 109.606 108.800 0.092 0.000 2.772 106 G HA2 0.474 4.434 3.960 -0.000 0.000 0.284 106 G HA3 0.474 4.434 3.960 -0.000 0.000 0.284 106 G C 0.417 175.356 174.900 0.064 0.000 1.217 106 G CA -0.101 45.034 45.100 0.060 0.000 0.831 106 G HN 0.630 nan 8.290 nan 0.000 0.523 107 A N -1.530 121.323 122.820 0.054 0.000 1.978 107 A HA 0.228 4.548 4.320 -0.000 0.000 0.220 107 A C 1.226 178.861 177.584 0.085 0.000 1.170 107 A CA 1.681 53.758 52.037 0.068 0.000 0.636 107 A CB -0.252 18.784 19.000 0.060 0.000 0.810 107 A HN 0.402 nan 8.150 nan 0.000 0.448 108 Q N -1.729 118.112 119.800 0.069 0.000 2.605 108 Q HA 0.571 4.911 4.340 -0.000 0.000 0.296 108 Q C -1.248 174.749 176.000 -0.005 0.000 1.056 108 Q CA -0.658 55.191 55.803 0.076 0.000 0.778 108 Q CB 1.454 30.262 28.738 0.116 0.000 1.497 108 Q HN 0.350 nan 8.270 nan 0.000 0.443 109 L N 1.003 122.195 121.223 -0.053 0.000 2.305 109 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 109 L C 0.095 176.782 176.870 -0.306 0.000 1.085 109 L CA -0.119 54.543 54.840 -0.297 0.000 0.813 109 L CB 1.019 42.815 42.059 -0.439 0.000 1.157 109 L HN 0.382 nan 8.230 nan 0.000 0.436 110 T N 1.470 115.764 114.554 -0.434 0.000 2.771 110 T HA 0.382 4.732 4.350 -0.000 0.000 0.281 110 T C -0.919 173.505 174.700 -0.460 0.000 0.982 110 T CA -0.322 61.612 62.100 -0.277 0.000 0.978 110 T CB 0.531 69.305 68.868 -0.155 0.000 0.930 110 T HN 0.287 nan 8.240 nan 0.000 0.447 111 W N 4.123 125.367 121.300 -0.094 0.000 2.478 111 W HA 0.377 5.037 4.660 -0.000 0.000 0.318 111 W C -1.815 174.686 176.519 -0.029 0.000 1.062 111 W CA -2.345 54.948 57.345 -0.087 0.000 1.210 111 W CB 0.726 30.134 29.460 -0.087 0.000 1.325 111 W HN 0.501 nan 8.180 nan 0.000 0.496 112 P HA -0.200 nan 4.420 nan 0.000 0.220 112 P C 1.552 178.970 177.300 0.197 0.000 1.148 112 P CA 1.905 65.099 63.100 0.156 0.000 0.803 112 P CB 0.123 31.923 31.700 0.165 0.000 0.782 113 S N -2.579 113.294 115.700 0.288 0.000 2.489 113 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 113 S C 0.900 175.614 174.600 0.190 0.000 0.995 113 S CA 0.239 58.659 58.200 0.366 0.000 0.934 113 S CB -1.591 61.849 63.200 0.400 0.000 0.771 113 S HN 0.038 nan 8.310 nan 0.000 0.522 114 T N 2.650 117.286 114.554 0.137 0.000 2.829 114 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 114 T C 1.315 176.035 174.700 0.033 0.000 0.970 114 T CA 0.658 62.801 62.100 0.072 0.000 1.168 114 T CB 0.302 69.236 68.868 0.109 0.000 0.911 114 T HN 0.890 nan 8.240 nan 0.000 0.535 115 G N 2.699 111.499 108.800 0.000 0.000 2.176 115 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 115 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 115 G C 0.072 174.944 174.900 -0.046 0.000 0.979 115 G CA -0.263 44.825 45.100 -0.019 0.000 0.641 115 G HN 0.591 nan 8.290 nan 0.000 0.530 116 K N 0.483 120.847 120.400 -0.060 0.000 2.123 116 K HA 0.670 4.990 4.320 -0.000 0.000 0.259 116 K C 1.141 177.680 176.600 -0.102 0.000 0.960 116 K CA 0.038 56.223 56.287 -0.170 0.000 0.872 116 K CB 1.698 33.954 32.500 -0.407 0.000 1.079 116 K HN 0.403 nan 8.250 nan 0.000 0.440 117 S N -0.838 114.803 115.700 -0.098 0.000 2.524 117 S HA 0.042 4.512 4.470 -0.000 0.000 0.222 117 S C 0.761 175.410 174.600 0.081 0.000 1.040 117 S CA -0.181 58.083 58.200 0.106 0.000 0.915 117 S CB 0.393 63.736 63.200 0.238 0.000 0.831 117 S HN 0.406 nan 8.310 nan 0.000 0.492 118 S N 0.784 116.255 115.700 -0.381 0.000 2.437 118 S HA 0.729 5.199 4.470 -0.000 0.000 0.305 118 S C -1.563 172.594 174.600 -0.739 0.000 1.109 118 S CA -0.673 57.064 58.200 -0.772 0.000 1.099 118 S CB 0.149 62.759 63.200 -0.983 0.000 1.004 118 S HN 0.290 nan 8.310 nan 0.000 0.475 119 F N 2.677 122.470 119.950 -0.262 0.000 2.518 119 F HA 0.605 5.132 4.527 -0.000 0.000 0.323 119 F C 0.387 176.028 175.800 -0.266 0.000 1.129 119 F CA -0.852 57.086 58.000 -0.104 0.000 0.920 119 F CB 1.845 40.979 39.000 0.223 0.000 1.160 119 F HN 0.681 nan 8.300 nan 0.000 0.440 120 A N 3.481 126.229 122.820 -0.119 0.000 2.310 120 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 120 A C -0.751 176.664 177.584 -0.281 0.000 1.269 120 A CA -0.471 51.464 52.037 -0.170 0.000 0.909 120 A CB -0.089 18.865 19.000 -0.076 0.000 1.144 120 A HN 0.538 nan 8.150 nan 0.000 0.540 121 V N 6.163 125.850 119.914 -0.378 0.000 2.333 121 V HA 0.321 4.441 4.120 -0.000 0.000 0.274 121 V C -2.162 173.834 176.094 -0.163 0.000 1.028 121 V CA -1.623 60.406 62.300 -0.451 0.000 0.851 121 V CB 1.261 32.651 31.823 -0.722 0.000 1.000 121 V HN 0.808 nan 8.190 nan 0.000 0.456 122 P HA 0.257 nan 4.420 nan 0.000 0.281 122 P C -0.594 176.728 177.300 0.037 0.000 1.286 122 P CA -0.198 62.921 63.100 0.033 0.000 0.772 122 P CB 0.851 32.613 31.700 0.102 0.000 0.862 123 I N 6.250 126.823 120.570 0.006 0.000 2.379 123 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 123 I C -2.050 174.096 176.117 0.048 0.000 1.063 123 I CA -2.922 58.381 61.300 0.005 0.000 1.351 123 I CB 0.171 38.142 38.000 -0.049 0.000 1.410 123 I HN 0.085 nan 8.210 nan 0.000 0.505 124 P HA 0.064 nan 4.420 nan 0.000 0.265 124 P C -1.772 175.587 177.300 0.099 0.000 1.193 124 P CA -0.807 62.386 63.100 0.156 0.000 0.765 124 P CB 0.072 31.982 31.700 0.350 0.000 0.823 125 P HA -0.100 nan 4.420 nan 0.000 0.222 125 P C 0.816 178.151 177.300 0.059 0.000 1.153 125 P CA 1.103 64.231 63.100 0.046 0.000 0.798 125 P CB -0.177 31.541 31.700 0.029 0.000 0.796 126 c N -1.072 117.586 118.600 0.096 0.000 2.696 126 c HA 0.370 4.940 4.570 -0.000 0.000 0.264 126 c C 1.628 175.787 174.090 0.114 0.000 1.288 126 c CA -1.084 55.307 56.329 0.102 0.000 1.717 126 c CB -2.102 40.475 42.510 0.112 0.000 1.893 126 c HN 0.142 nan 8.230 nan 0.000 0.577 127 I N -0.122 120.521 120.570 0.122 0.000 2.779 127 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 127 I C 0.364 176.533 176.117 0.087 0.000 1.134 127 I CA -0.334 61.008 61.300 0.070 0.000 1.398 127 I CB 0.434 38.463 38.000 0.049 0.000 1.404 127 I HN 0.063 nan 8.210 nan 0.000 0.587 128 K N 3.539 124.002 120.400 0.104 0.000 2.448 128 K HA 0.113 4.433 4.320 -0.000 0.000 0.278 128 K C 0.030 176.732 176.600 0.171 0.000 1.009 128 K CA -0.128 56.218 56.287 0.098 0.000 0.995 128 K CB 0.574 33.100 32.500 0.045 0.000 0.917 128 K HN 0.791 nan 8.250 nan 0.000 0.481 129 S N 1.211 116.968 115.700 0.094 0.000 2.563 129 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 129 S C 0.209 174.853 174.600 0.072 0.000 1.331 129 S CA 0.477 58.727 58.200 0.082 0.000 1.047 129 S CB 0.763 63.973 63.200 0.016 0.000 0.859 129 S HN 0.913 nan 8.310 nan 0.000 0.514 130 G N 1.346 110.177 108.800 0.052 0.000 2.356 130 G HA2 0.211 4.171 3.960 -0.000 0.000 0.288 130 G HA3 0.211 4.171 3.960 -0.000 0.000 0.288 130 G C -2.019 172.813 174.900 -0.114 0.000 1.302 130 G CA -1.039 44.016 45.100 -0.076 0.000 0.887 130 G HN 0.493 nan 8.290 nan 0.000 0.521 131 Y N -0.326 119.903 120.300 -0.118 0.000 2.299 131 Y HA 0.679 5.229 4.550 -0.000 0.000 0.326 131 Y C 0.061 175.832 175.900 -0.216 0.000 1.164 131 Y CA 0.333 58.394 58.100 -0.064 0.000 1.234 131 Y CB 1.251 39.653 38.460 -0.097 0.000 1.219 131 Y HN 0.511 nan 8.280 nan 0.000 0.497 132 Y N 1.561 121.928 120.300 0.113 0.000 2.553 132 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 132 Y C -1.124 174.869 175.900 0.155 0.000 1.019 132 Y CA -1.227 56.919 58.100 0.078 0.000 1.032 132 Y CB 1.305 39.803 38.460 0.062 0.000 1.284 132 Y HN 0.292 nan 8.280 nan 0.000 0.466 133 L N 3.152 124.573 121.223 0.331 0.000 2.307 133 L HA 0.436 4.776 4.340 -0.000 0.000 0.282 133 L C -0.889 176.227 176.870 0.409 0.000 1.051 133 L CA -0.652 54.410 54.840 0.370 0.000 0.804 133 L CB 1.180 43.483 42.059 0.406 0.000 1.197 133 L HN 0.506 nan 8.230 nan 0.000 0.431 134 L N 4.772 126.246 121.223 0.419 0.000 2.316 134 L HA 0.487 4.827 4.340 -0.000 0.000 0.280 134 L C -0.179 176.966 176.870 0.459 0.000 1.006 134 L CA -0.273 54.818 54.840 0.417 0.000 0.836 134 L CB 0.849 43.100 42.059 0.321 0.000 1.221 134 L HN 0.615 nan 8.230 nan 0.000 0.418 135 R N 4.335 125.073 120.500 0.397 0.000 2.221 135 R HA 0.765 5.105 4.340 -0.000 0.000 0.327 135 R C -0.789 175.453 176.300 -0.097 0.000 1.033 135 R CA -0.166 55.975 56.100 0.068 0.000 0.887 135 R CB 0.959 31.082 30.300 -0.296 0.000 1.057 135 R HN 0.827 nan 8.270 nan 0.000 0.455 136 A N 3.994 126.531 122.820 -0.471 0.000 2.306 136 A HA 0.367 4.687 4.320 -0.000 0.000 0.314 136 A C -0.780 176.165 177.584 -1.066 0.000 1.164 136 A CA -0.496 50.820 52.037 -1.202 0.000 0.822 136 A CB 1.013 18.682 19.000 -2.218 0.000 1.130 136 A HN 0.865 nan 8.150 nan 0.000 0.496 137 E N 1.538 121.079 120.200 -1.098 0.000 2.321 137 E HA 0.359 4.709 4.350 -0.000 0.000 0.278 137 E C -1.711 174.762 176.600 -0.213 0.000 0.902 137 E CA -0.555 55.588 56.400 -0.427 0.000 0.758 137 E CB 1.457 31.034 29.700 -0.204 0.000 1.213 137 E HN 0.615 nan 8.360 nan 0.000 0.426 138 Q N 4.680 124.618 119.800 0.230 0.000 2.356 138 Q HA 0.412 4.752 4.340 -0.000 0.000 0.270 138 Q C -1.275 174.803 176.000 0.129 0.000 1.058 138 Q CA -0.782 55.146 55.803 0.208 0.000 0.802 138 Q CB 1.612 30.569 28.738 0.364 0.000 1.303 138 Q HN 0.683 nan 8.270 nan 0.000 0.444 139 I N 2.476 122.981 120.570 -0.108 0.000 2.359 139 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 139 I C 0.712 176.628 176.117 -0.335 0.000 1.018 139 I CA -0.852 60.208 61.300 -0.399 0.000 1.173 139 I CB 1.604 39.265 38.000 -0.566 0.000 1.326 139 I HN 0.587 nan 8.210 nan 0.000 0.462 140 G N 6.492 115.176 108.800 -0.194 0.000 2.358 140 G HA2 0.407 4.367 3.960 -0.000 0.000 0.273 140 G HA3 0.407 4.367 3.960 -0.000 0.000 0.273 140 G C 0.384 175.140 174.900 -0.240 0.000 1.215 140 G CA -0.304 44.751 45.100 -0.075 0.000 0.910 140 G HN 0.703 nan 8.290 nan 0.000 0.467 141 L N 3.234 124.320 121.223 -0.228 0.000 2.769 141 L HA 0.137 4.477 4.340 -0.000 0.000 0.240 141 L C 2.016 178.784 176.870 -0.171 0.000 1.163 141 L CA -0.371 54.309 54.840 -0.268 0.000 0.962 141 L CB -0.086 41.786 42.059 -0.311 0.000 1.258 141 L HN 0.789 nan 8.230 nan 0.000 0.513 142 H N 0.372 119.358 119.070 -0.141 0.000 2.491 142 H HA -0.019 4.537 4.556 -0.000 0.000 0.290 142 H C 1.208 176.624 175.328 0.147 0.000 1.050 142 H CA 1.627 57.727 56.048 0.087 0.000 1.309 142 H CB -0.197 29.629 29.762 0.108 0.000 1.392 142 H HN 0.339 nan 8.280 nan 0.000 0.554 143 V N -2.590 117.063 119.914 -0.434 0.000 2.909 143 V HA 0.699 4.819 4.120 -0.000 0.000 0.362 143 V C 1.409 177.388 176.094 -0.192 0.000 1.356 143 V CA -0.043 62.117 62.300 -0.234 0.000 1.195 143 V CB 0.190 31.846 31.823 -0.279 0.000 1.256 143 V HN 0.409 nan 8.190 nan 0.000 0.567 144 A N 0.979 123.700 122.820 -0.165 0.000 2.278 144 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 144 A C 1.965 179.520 177.584 -0.048 0.000 1.213 144 A CA 0.725 52.681 52.037 -0.134 0.000 0.840 144 A CB -0.078 18.823 19.000 -0.165 0.000 0.866 144 A HN 0.690 nan 8.150 nan 0.000 0.489 145 Q N 0.756 120.553 119.800 -0.005 0.000 2.436 145 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 145 Q C 0.530 176.541 176.000 0.018 0.000 0.965 145 Q CA 1.218 57.039 55.803 0.030 0.000 0.910 145 Q CB -0.754 28.030 28.738 0.076 0.000 0.980 145 Q HN 0.576 nan 8.270 nan 0.000 0.491 146 S N -0.524 115.176 115.700 -0.001 0.000 2.578 146 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 146 S C -0.058 174.538 174.600 -0.007 0.000 1.091 146 S CA -0.903 57.298 58.200 0.000 0.000 1.032 146 S CB 2.001 65.201 63.200 0.000 0.000 1.064 146 S HN 0.024 nan 8.310 nan 0.000 0.508 147 V N 2.379 122.295 119.914 0.003 0.000 2.557 147 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 147 V C 1.704 177.801 176.094 0.005 0.000 1.026 147 V CA 1.475 63.779 62.300 0.006 0.000 1.137 147 V CB -0.362 31.467 31.823 0.009 0.000 0.917 147 V HN 1.634 nan 8.190 nan 0.000 0.484 148 G N 4.088 112.896 108.800 0.013 0.000 2.162 148 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 148 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 148 G C 0.900 175.799 174.900 -0.002 0.000 0.976 148 G CA 0.510 45.623 45.100 0.022 0.000 0.655 148 G HN 1.297 nan 8.290 nan 0.000 0.533 149 G N 0.336 109.109 108.800 -0.045 0.000 2.494 149 G HA2 0.479 4.439 3.960 -0.000 0.000 0.216 149 G HA3 0.479 4.439 3.960 -0.000 0.000 0.216 149 G C 1.130 175.888 174.900 -0.237 0.000 1.140 149 G CA 1.229 46.256 45.100 -0.121 0.000 0.801 149 G HN 1.749 nan 8.290 nan 0.000 0.536 150 A N 0.093 122.791 122.820 -0.202 0.000 2.531 150 A HA 0.462 4.782 4.320 -0.000 0.000 0.236 150 A C 0.086 177.407 177.584 -0.439 0.000 1.062 150 A CA 0.201 52.026 52.037 -0.353 0.000 0.760 150 A CB 0.142 18.935 19.000 -0.345 0.000 0.995 150 A HN 0.417 nan 8.150 nan 0.000 0.501 151 Q N 0.940 120.354 119.800 -0.644 0.000 2.348 151 Q HA 0.467 4.807 4.340 -0.000 0.000 0.265 151 Q C -1.698 173.892 176.000 -0.683 0.000 0.998 151 Q CA -0.032 55.318 55.803 -0.755 0.000 0.831 151 Q CB 1.576 29.683 28.738 -1.052 0.000 1.251 151 Q HN 0.638 nan 8.270 nan 0.000 0.456 152 F N 2.158 121.846 119.950 -0.436 0.000 2.405 152 F HA 0.328 4.855 4.527 -0.000 0.000 0.355 152 F C -0.495 175.037 175.800 -0.448 0.000 1.121 152 F CA -0.555 57.253 58.000 -0.320 0.000 1.112 152 F CB 0.628 39.483 39.000 -0.241 0.000 1.126 152 F HN 0.417 nan 8.300 nan 0.000 0.481 153 Y N 4.488 124.916 120.300 0.213 0.000 2.334 153 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 153 Y C -0.172 176.030 175.900 0.504 0.000 0.960 153 Y CA -0.786 57.526 58.100 0.354 0.000 1.164 153 Y CB 1.073 39.672 38.460 0.233 0.000 1.155 153 Y HN 0.369 nan 8.280 nan 0.000 0.478 154 I N 2.663 123.628 120.570 0.659 0.000 2.802 154 I HA 0.637 4.807 4.170 -0.000 0.000 0.298 154 I C -0.653 175.749 176.117 0.476 0.000 1.176 154 I CA -0.554 60.948 61.300 0.337 0.000 1.025 154 I CB 2.548 40.582 38.000 0.056 0.000 1.243 154 I HN 0.621 nan 8.210 nan 0.000 0.424 155 S N 2.971 118.797 115.700 0.210 0.000 2.643 155 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 155 S C -1.564 173.174 174.600 0.230 0.000 1.166 155 S CA -0.711 57.698 58.200 0.348 0.000 0.815 155 S CB 1.895 65.485 63.200 0.650 0.000 1.139 155 S HN 0.630 nan 8.310 nan 0.000 0.472 156 c N 1.516 120.323 118.600 0.345 0.000 2.482 156 c HA 0.955 5.525 4.570 -0.000 0.000 0.317 156 c C 0.575 174.914 174.090 0.416 0.000 1.197 156 c CA -0.220 56.326 56.329 0.361 0.000 1.432 156 c CB 0.552 43.242 42.510 0.302 0.000 2.062 156 c HN 1.161 nan 8.230 nan 0.000 0.471 157 A N 2.841 125.915 122.820 0.423 0.000 2.306 157 A HA 0.740 5.060 4.320 -0.000 0.000 0.330 157 A C -0.709 177.026 177.584 0.252 0.000 1.146 157 A CA -0.412 51.787 52.037 0.269 0.000 0.827 157 A CB 0.607 19.652 19.000 0.076 0.000 1.178 157 A HN 0.879 nan 8.150 nan 0.000 0.490 158 Q N 0.921 120.842 119.800 0.202 0.000 2.314 158 Q HA 0.586 4.926 4.340 -0.000 0.000 0.259 158 Q C -1.212 174.903 176.000 0.192 0.000 0.951 158 Q CA -0.054 55.879 55.803 0.217 0.000 0.909 158 Q CB 1.581 30.438 28.738 0.198 0.000 1.236 158 Q HN 0.620 nan 8.270 nan 0.000 0.444 159 L N 0.877 122.235 121.223 0.225 0.000 2.342 159 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 159 L C -0.205 176.764 176.870 0.164 0.000 1.008 159 L CA -0.878 54.064 54.840 0.169 0.000 0.818 159 L CB 2.150 44.294 42.059 0.141 0.000 1.296 159 L HN 0.461 nan 8.230 nan 0.000 0.427 160 S N 1.501 117.210 115.700 0.014 0.000 2.566 160 S HA 0.563 5.033 4.470 -0.000 0.000 0.324 160 S C -0.797 173.719 174.600 -0.141 0.000 1.081 160 S CA -0.487 57.559 58.200 -0.255 0.000 1.105 160 S CB 0.937 63.917 63.200 -0.367 0.000 0.981 160 S HN 0.295 nan 8.310 nan 0.000 0.464 161 V N 5.715 125.581 119.914 -0.080 0.000 2.370 161 V HA 0.578 4.698 4.120 -0.000 0.000 0.279 161 V C 0.641 176.708 176.094 -0.044 0.000 1.029 161 V CA -0.481 61.800 62.300 -0.032 0.000 0.870 161 V CB 1.287 33.103 31.823 -0.013 0.000 0.984 161 V HN 0.983 nan 8.190 nan 0.000 0.451 162 T N 0.427 114.953 114.554 -0.047 0.000 2.940 162 T HA 0.696 5.045 4.350 -0.000 0.000 0.288 162 T C 0.751 175.441 174.700 -0.017 0.000 1.045 162 T CA -0.107 61.971 62.100 -0.037 0.000 1.018 162 T CB 1.715 70.556 68.868 -0.045 0.000 1.151 162 T HN 1.730 nan 8.240 nan 0.000 0.529 163 G N -0.056 108.738 108.800 -0.010 0.000 2.246 163 G HA2 0.056 4.016 3.960 -0.000 0.000 0.273 163 G HA3 0.056 4.016 3.960 -0.000 0.000 0.273 163 G C 0.474 175.377 174.900 0.006 0.000 1.055 163 G CA 0.097 45.195 45.100 -0.002 0.000 0.851 163 G HN 1.234 nan 8.290 nan 0.000 0.500 164 G N -1.055 107.754 108.800 0.014 0.000 2.525 164 G HA2 0.804 4.764 3.960 -0.000 0.000 0.287 164 G HA3 0.804 4.764 3.960 -0.000 0.000 0.287 164 G C 0.864 175.780 174.900 0.028 0.000 1.350 164 G CA 0.053 45.170 45.100 0.028 0.000 1.039 164 G HN 1.129 nan 8.290 nan 0.000 0.513 165 G N -1.655 107.168 108.800 0.038 0.000 3.194 165 G HA2 0.427 4.387 3.960 -0.000 0.000 0.160 165 G HA3 0.427 4.387 3.960 -0.000 0.000 0.160 165 G C 0.669 175.587 174.900 0.029 0.000 1.267 165 G CA 0.856 45.976 45.100 0.033 0.000 0.962 165 G HN 1.432 nan 8.290 nan 0.000 0.612 166 S N -1.317 114.400 115.700 0.028 0.000 2.960 166 S HA 0.239 4.709 4.470 -0.000 0.000 0.256 166 S C 0.015 174.622 174.600 0.012 0.000 1.017 166 S CA -0.013 58.197 58.200 0.015 0.000 1.144 166 S CB 0.276 63.481 63.200 0.010 0.000 1.109 166 S HN 0.357 nan 8.310 nan 0.000 0.638 167 T N 2.973 117.548 114.554 0.034 0.000 2.761 167 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 167 T C -0.468 174.200 174.700 -0.054 0.000 0.934 167 T CA 0.048 62.179 62.100 0.051 0.000 1.091 167 T CB 1.130 70.101 68.868 0.172 0.000 0.896 167 T HN 0.407 nan 8.240 nan 0.000 0.515 168 E N 4.695 124.840 120.200 -0.092 0.000 2.115 168 E HA 0.353 4.703 4.350 -0.000 0.000 0.282 168 E C -2.471 173.934 176.600 -0.325 0.000 0.987 168 E CA -2.340 53.929 56.400 -0.219 0.000 0.797 168 E CB 0.553 30.178 29.700 -0.126 0.000 1.086 168 E HN 0.231 nan 8.360 nan 0.000 0.397 169 P HA 0.116 nan 4.420 nan 0.000 0.267 169 P C -2.483 174.654 177.300 -0.270 0.000 1.209 169 P CA -0.852 61.733 63.100 -0.858 0.000 0.763 169 P CB 0.264 30.946 31.700 -1.697 0.000 0.816 170 P HA 0.139 nan 4.420 nan 0.000 0.278 170 P C -0.565 176.780 177.300 0.075 0.000 1.266 170 P CA -0.489 62.630 63.100 0.032 0.000 0.807 170 P CB 0.346 32.092 31.700 0.076 0.000 1.094 171 N N -2.097 116.646 118.700 0.071 0.000 2.725 171 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 171 N C -0.493 175.091 175.510 0.123 0.000 1.031 171 N CA 0.558 53.661 53.050 0.089 0.000 0.720 171 N CB -1.561 36.984 38.487 0.097 0.000 0.930 171 N HN 0.427 nan 8.380 nan 0.000 0.543 172 K N 0.352 120.827 120.400 0.125 0.000 2.380 172 K HA 0.357 4.677 4.320 -0.000 0.000 0.267 172 K C 0.577 177.261 176.600 0.139 0.000 0.990 172 K CA -0.138 56.262 56.287 0.189 0.000 0.946 172 K CB 0.674 33.288 32.500 0.189 0.000 0.937 172 K HN 0.223 nan 8.250 nan 0.000 0.491 173 V N -1.556 118.452 119.914 0.157 0.000 3.046 173 V HA 0.891 5.011 4.120 -0.000 0.000 0.316 173 V C -0.738 175.317 176.094 -0.065 0.000 1.104 173 V CA -1.157 61.131 62.300 -0.019 0.000 1.006 173 V CB 1.832 33.560 31.823 -0.157 0.000 1.058 173 V HN 0.758 nan 8.190 nan 0.000 0.440 174 A N 1.485 124.156 122.820 -0.248 0.000 2.320 174 A HA 0.922 5.242 4.320 -0.000 0.000 0.334 174 A C -1.247 175.961 177.584 -0.628 0.000 1.147 174 A CA -0.453 51.463 52.037 -0.202 0.000 0.820 174 A CB 0.992 19.928 19.000 -0.105 0.000 1.218 174 A HN 0.843 nan 8.150 nan 0.000 0.482 175 F N 2.370 122.164 119.950 -0.260 0.000 2.496 175 F HA 0.434 4.961 4.527 -0.000 0.000 0.341 175 F C -2.071 173.548 175.800 -0.301 0.000 1.134 175 F CA -2.113 55.616 58.000 -0.452 0.000 0.968 175 F CB 2.064 40.598 39.000 -0.777 0.000 1.205 175 F HN 0.343 nan 8.300 nan 0.000 0.436 176 P HA 0.444 nan 4.420 nan 0.000 0.274 176 P C 0.572 177.743 177.300 -0.214 0.000 1.246 176 P CA 0.373 63.378 63.100 -0.158 0.000 0.795 176 P CB 1.582 33.205 31.700 -0.129 0.000 1.006 177 G N -0.434 108.218 108.800 -0.247 0.000 3.465 177 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.196 177 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.196 177 G C 1.157 175.899 174.900 -0.263 0.000 1.170 177 G CA 0.524 45.489 45.100 -0.224 0.000 0.887 177 G HN 0.635 nan 8.290 nan 0.000 0.444 178 A N -0.462 122.047 122.820 -0.517 0.000 1.969 178 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 178 A C 0.788 178.332 177.584 -0.066 0.000 1.169 178 A CA 1.350 53.099 52.037 -0.479 0.000 0.635 178 A CB -0.273 18.064 19.000 -1.105 0.000 0.810 178 A HN 0.618 nan 8.150 nan 0.000 0.445 179 Y N -0.834 119.389 120.300 -0.129 0.000 2.409 179 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 179 Y C 0.408 176.280 175.900 -0.046 0.000 1.033 179 Y CA -2.007 56.068 58.100 -0.041 0.000 1.094 179 Y CB 1.396 39.843 38.460 -0.021 0.000 1.210 179 Y HN 0.025 nan 8.280 nan 0.000 0.456 180 S N 0.780 116.569 115.700 0.150 0.000 2.501 180 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 180 S C 0.860 175.499 174.600 0.064 0.000 1.096 180 S CA -0.067 58.176 58.200 0.071 0.000 1.063 180 S CB 1.247 64.474 63.200 0.045 0.000 1.042 180 S HN 0.823 nan 8.310 nan 0.000 0.494 181 A N 2.699 125.546 122.820 0.045 0.000 2.131 181 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 181 A C 1.863 179.466 177.584 0.031 0.000 1.158 181 A CA 1.974 54.037 52.037 0.043 0.000 0.665 181 A CB -1.028 17.989 19.000 0.029 0.000 0.795 181 A HN 1.098 nan 8.150 nan 0.000 0.460 182 T N -3.167 111.401 114.554 0.023 0.000 3.092 182 T HA 0.158 4.508 4.350 -0.000 0.000 0.258 182 T C -0.193 174.511 174.700 0.007 0.000 1.031 182 T CA -0.224 61.884 62.100 0.014 0.000 0.925 182 T CB -0.277 68.597 68.868 0.010 0.000 1.036 182 T HN 0.178 nan 8.240 nan 0.000 0.544 183 D N 4.194 124.599 120.400 0.008 0.000 2.571 183 D HA 0.059 4.699 4.640 -0.000 0.000 0.231 183 D C -1.142 175.140 176.300 -0.029 0.000 1.133 183 D CA -1.543 52.450 54.000 -0.011 0.000 0.862 183 D CB 1.252 42.039 40.800 -0.022 0.000 1.179 183 D HN 0.172 nan 8.370 nan 0.000 0.474 184 P HA -0.080 nan 4.420 nan 0.000 0.222 184 P C 1.061 178.315 177.300 -0.077 0.000 1.147 184 P CA 0.850 63.920 63.100 -0.051 0.000 0.790 184 P CB 0.311 31.972 31.700 -0.064 0.000 0.780 185 G N -1.266 107.445 108.800 -0.149 0.000 3.042 185 G HA2 0.120 4.080 3.960 -0.000 0.000 0.212 185 G HA3 0.120 4.080 3.960 -0.000 0.000 0.212 185 G C 1.324 176.248 174.900 0.041 0.000 1.166 185 G CA 0.005 45.002 45.100 -0.171 0.000 0.767 185 G HN 0.240 nan 8.290 nan 0.000 0.546 186 I N -0.884 119.677 120.570 -0.014 0.000 3.443 186 I HA 0.277 4.447 4.170 -0.000 0.000 0.277 186 I C 0.043 176.151 176.117 -0.015 0.000 1.169 186 I CA -0.119 61.166 61.300 -0.026 0.000 1.419 186 I CB 0.533 38.535 38.000 0.003 0.000 1.331 186 I HN 0.006 nan 8.210 nan 0.000 0.458 187 L N 3.167 124.391 121.223 0.002 0.000 2.270 187 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 187 L C -0.718 176.164 176.870 0.020 0.000 1.059 187 L CA 0.078 54.921 54.840 0.005 0.000 0.839 187 L CB 0.525 42.589 42.059 0.009 0.000 1.221 187 L HN 0.079 nan 8.230 nan 0.000 0.431 188 I N 4.004 124.589 120.570 0.025 0.000 2.753 188 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 188 I C -1.601 174.542 176.117 0.043 0.000 1.425 188 I CA -0.545 60.787 61.300 0.054 0.000 1.039 188 I CB 1.890 39.962 38.000 0.121 0.000 1.349 188 I HN 0.518 nan 8.210 nan 0.000 0.430 189 N N 7.512 126.246 118.700 0.057 0.000 2.485 189 N HA 0.323 5.063 4.740 -0.000 0.000 0.243 189 N C 0.674 176.207 175.510 0.038 0.000 0.987 189 N CA -0.458 52.637 53.050 0.075 0.000 0.940 189 N CB 1.002 39.561 38.487 0.120 0.000 1.122 189 N HN 0.713 nan 8.380 nan 0.000 0.509 190 I N 0.708 121.219 120.570 -0.099 0.000 3.428 190 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 190 I C 0.182 176.186 176.117 -0.189 0.000 1.287 190 I CA 0.521 61.720 61.300 -0.168 0.000 1.396 190 I CB -0.169 37.681 38.000 -0.250 0.000 1.062 190 I HN 0.246 nan 8.210 nan 0.000 0.471 191 Y N 0.369 120.764 120.300 0.158 0.000 2.500 191 Y HA 0.281 4.831 4.550 -0.000 0.000 0.284 191 Y C 0.288 176.324 175.900 0.228 0.000 1.118 191 Y CA -0.131 58.072 58.100 0.171 0.000 1.241 191 Y CB 0.179 38.732 38.460 0.156 0.000 1.171 191 Y HN 0.236 nan 8.280 nan 0.000 0.540 192 Y N 0.548 120.975 120.300 0.212 0.000 2.424 192 Y HA 0.494 5.044 4.550 -0.000 0.000 0.323 192 Y C -3.189 172.771 175.900 0.101 0.000 1.174 192 Y CA -3.261 54.921 58.100 0.137 0.000 1.060 192 Y CB 1.353 39.886 38.460 0.123 0.000 1.314 192 Y HN -0.205 nan 8.280 nan 0.000 0.439 193 P HA 0.150 nan 4.420 nan 0.000 0.268 193 P C -0.758 176.477 177.300 -0.108 0.000 1.205 193 P CA -0.127 62.656 63.100 -0.529 0.000 0.771 193 P CB 0.803 32.222 31.700 -0.467 0.000 0.858 194 V N 5.732 125.661 119.914 0.025 0.000 2.540 194 V HA 0.020 4.140 4.120 -0.000 0.000 0.297 194 V C -1.716 174.411 176.094 0.055 0.000 1.024 194 V CA -0.797 61.547 62.300 0.075 0.000 1.105 194 V CB -0.554 31.333 31.823 0.107 0.000 0.938 194 V HN 0.611 nan 8.190 nan 0.000 0.482 195 P HA 0.108 nan 4.420 nan 0.000 0.267 195 P C 0.785 178.140 177.300 0.093 0.000 1.200 195 P CA 0.104 63.266 63.100 0.104 0.000 0.772 195 P CB 0.445 32.274 31.700 0.215 0.000 0.855 196 T N -2.865 111.622 114.554 -0.112 0.000 3.023 196 T HA 0.233 4.583 4.350 -0.000 0.000 0.253 196 T C 0.504 174.621 174.700 -0.972 0.000 1.038 196 T CA 0.020 61.866 62.100 -0.423 0.000 0.962 196 T CB -0.178 68.530 68.868 -0.267 0.000 1.018 196 T HN 0.487 nan 8.240 nan 0.000 0.521 197 S N 0.011 115.404 115.700 -0.512 0.000 2.618 197 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 197 S C -1.858 172.857 174.600 0.191 0.000 1.138 197 S CA -0.966 57.013 58.200 -0.369 0.000 0.844 197 S CB 2.139 65.206 63.200 -0.222 0.000 1.127 197 S HN 0.331 nan 8.310 nan 0.000 0.474 198 Y N 0.859 121.294 120.300 0.224 0.000 2.396 198 Y HA 0.571 5.121 4.550 -0.000 0.000 0.332 198 Y C -0.946 175.074 175.900 0.199 0.000 1.034 198 Y CA -0.438 57.812 58.100 0.251 0.000 1.057 198 Y CB 2.018 40.671 38.460 0.322 0.000 1.220 198 Y HN 0.913 nan 8.280 nan 0.000 0.440 199 Q N 4.643 124.097 119.800 -0.577 0.000 2.390 199 Q HA 0.363 4.703 4.340 -0.000 0.000 0.249 199 Q C -1.220 174.405 176.000 -0.626 0.000 0.996 199 Q CA -0.302 55.261 55.803 -0.400 0.000 0.899 199 Q CB 0.211 28.808 28.738 -0.234 0.000 1.216 199 Q HN 0.719 nan 8.270 nan 0.000 0.465 200 N N 5.515 124.061 118.700 -0.256 0.000 2.458 200 N HA 0.124 4.864 4.740 -0.000 0.000 0.258 200 N C -2.377 173.116 175.510 -0.029 0.000 1.219 200 N CA -0.590 52.437 53.050 -0.038 0.000 0.902 200 N CB 0.387 38.971 38.487 0.162 0.000 1.076 200 N HN 0.484 nan 8.380 nan 0.000 0.455 201 P HA 0.275 nan 4.420 nan 0.000 0.274 201 P C 0.518 177.978 177.300 0.266 0.000 1.231 201 P CA -0.005 63.072 63.100 -0.039 0.000 0.790 201 P CB 0.698 32.138 31.700 -0.434 0.000 0.951 202 G N 1.690 110.735 108.800 0.408 0.000 2.660 202 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.247 202 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.247 202 G C -2.892 172.203 174.900 0.325 0.000 1.328 202 G CA -0.626 44.801 45.100 0.544 0.000 0.884 202 G HN 0.639 nan 8.290 nan 0.000 0.531 203 P HA 0.552 nan 4.420 nan 0.000 0.274 203 P C 0.374 177.795 177.300 0.201 0.000 1.256 203 P CA 0.455 63.695 63.100 0.233 0.000 0.795 203 P CB 0.469 32.323 31.700 0.257 0.000 1.038 204 A N 1.037 123.958 122.820 0.168 0.000 2.483 204 A HA 0.182 4.502 4.320 -0.000 0.000 0.238 204 A C 0.373 178.057 177.584 0.167 0.000 1.070 204 A CA -0.413 51.712 52.037 0.146 0.000 0.770 204 A CB -0.413 18.659 19.000 0.120 0.000 1.008 204 A HN 0.378 nan 8.150 nan 0.000 0.497 205 V N 2.583 122.578 119.914 0.135 0.000 2.557 205 V HA -0.025 4.095 4.120 -0.000 0.000 0.301 205 V C 0.373 176.587 176.094 0.201 0.000 1.026 205 V CA 0.491 62.881 62.300 0.150 0.000 1.137 205 V CB -0.578 31.302 31.823 0.096 0.000 0.917 205 V HN 0.666 nan 8.190 nan 0.000 0.484 206 F N 6.277 126.323 119.950 0.160 0.000 2.456 206 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 206 F C 0.586 176.455 175.800 0.115 0.000 1.095 206 F CA 0.097 58.185 58.000 0.148 0.000 1.216 206 F CB 0.757 39.885 39.000 0.213 0.000 1.125 206 F HN 0.578 nan 8.300 nan 0.000 0.549 207 S N 5.240 120.460 115.700 -0.799 0.000 2.549 207 S HA 0.664 5.134 4.470 -0.000 0.000 0.280 207 S C -0.624 173.431 174.600 -0.908 0.000 1.109 207 S CA -0.995 56.805 58.200 -0.666 0.000 0.905 207 S CB 0.692 63.733 63.200 -0.264 0.000 1.081 207 S HN 0.815 nan 8.310 nan 0.000 0.477 208 c N 0.000 118.279 118.600 -0.535 0.000 2.653 208 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 208 c CA 0.000 56.141 56.329 -0.313 0.000 1.963 208 c CB 0.000 42.444 42.510 -0.111 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568