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 1tue_1_Q DATA FIRST_RESID 4 DATA SEQUENCE PKETLSERLS ALQDKIIDHY ENDSKDIDSQ IQYWQLIRWE NAIFFAAREH DATA SEQUENCE GIQTLNHQVV PAYNISKSKA HKAIELQMAL QGLAQSAYKT EDWTLQDTCE DATA SEQUENCE ELWNTEPTHC FKKGGQTVQV YFDGNKDNCM TYVAWDSVYY MTDAGTWDKT DATA SEQUENCE ATCVSHRGLY YVKEGYNTFY IEFKSECEKY GNTGTWEVHF GNNV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.008 0.000 1.155 4 P CA 0.000 63.136 63.100 0.059 0.000 0.800 4 P CB 0.000 31.742 31.700 0.071 0.000 0.726 5 K N 0.545 120.958 120.400 0.022 0.000 2.209 5 K HA -0.092 4.301 4.320 0.122 0.000 0.204 5 K C 1.600 178.181 176.600 -0.031 0.000 1.048 5 K CA 1.827 58.108 56.287 -0.011 0.000 0.940 5 K CB 0.234 32.740 32.500 0.009 0.000 0.729 5 K HN 0.464 nan 8.250 nan 0.000 0.451 6 E N -0.619 119.568 120.200 -0.022 0.000 2.208 6 E HA -0.102 4.321 4.350 0.122 0.000 0.193 6 E C 1.555 178.132 176.600 -0.040 0.000 0.988 6 E CA 1.148 57.531 56.400 -0.028 0.000 0.828 6 E CB -0.278 29.412 29.700 -0.018 0.000 0.763 6 E HN 0.163 nan 8.360 nan 0.000 0.478 7 T N 2.206 116.734 114.554 -0.043 0.000 2.777 7 T HA -0.030 4.394 4.350 0.122 0.000 0.266 7 T C 2.037 176.689 174.700 -0.081 0.000 1.040 7 T CA 0.874 62.940 62.100 -0.057 0.000 1.141 7 T CB -0.157 68.680 68.868 -0.051 0.000 0.868 7 T HN 0.094 nan 8.240 nan 0.000 0.444 8 L N 0.691 121.856 121.223 -0.097 0.000 2.156 8 L HA -0.034 4.379 4.340 0.122 0.000 0.208 8 L C 2.836 179.641 176.870 -0.107 0.000 1.095 8 L CA 0.767 55.535 54.840 -0.119 0.000 0.770 8 L CB -0.513 41.462 42.059 -0.140 0.000 0.914 8 L HN 0.213 nan 8.230 nan 0.000 0.439 9 S N -0.383 115.270 115.700 -0.079 0.000 2.368 9 S HA -0.229 4.314 4.470 0.122 0.000 0.224 9 S C 1.903 176.465 174.600 -0.063 0.000 1.029 9 S CA 1.408 59.568 58.200 -0.067 0.000 0.988 9 S CB -0.136 63.031 63.200 -0.054 0.000 0.838 9 S HN 0.429 nan 8.310 nan 0.000 0.462 10 E N 0.917 121.081 120.200 -0.060 0.000 2.110 10 E HA -0.158 4.266 4.350 0.122 0.000 0.193 10 E C 2.274 178.834 176.600 -0.067 0.000 0.988 10 E CA 0.851 57.218 56.400 -0.054 0.000 0.804 10 E CB 0.023 29.693 29.700 -0.050 0.000 0.745 10 E HN 0.296 nan 8.360 nan 0.000 0.458 11 R N -0.189 120.258 120.500 -0.087 0.000 2.062 11 R HA -0.088 4.325 4.340 0.122 0.000 0.229 11 R C 2.483 178.718 176.300 -0.109 0.000 1.128 11 R CA 0.943 56.980 56.100 -0.105 0.000 0.960 11 R CB -0.256 29.969 30.300 -0.125 0.000 0.855 11 R HN 0.197 nan 8.270 nan 0.000 0.432 12 L N 0.286 121.428 121.223 -0.134 0.000 2.012 12 L HA -0.173 4.240 4.340 0.122 0.000 0.210 12 L C 2.253 179.070 176.870 -0.088 0.000 1.073 12 L CA 2.083 56.826 54.840 -0.161 0.000 0.748 12 L CB -0.839 41.088 42.059 -0.221 0.000 0.891 12 L HN 0.128 nan 8.230 nan 0.000 0.431 13 S N -1.125 114.540 115.700 -0.058 0.000 2.370 13 S HA -0.189 4.354 4.470 0.122 0.000 0.226 13 S C 2.083 176.671 174.600 -0.019 0.000 1.033 13 S CA 1.280 59.467 58.200 -0.023 0.000 1.011 13 S CB -0.420 62.771 63.200 -0.015 0.000 0.852 13 S HN 0.651 nan 8.310 nan 0.000 0.457 14 A N 0.841 123.642 122.820 -0.032 0.000 1.897 14 A HA 0.101 4.494 4.320 0.122 0.000 0.215 14 A C 2.069 179.642 177.584 -0.018 0.000 1.181 14 A CA 1.171 53.194 52.037 -0.024 0.000 0.620 14 A CB -0.723 18.256 19.000 -0.036 0.000 0.821 14 A HN 0.501 nan 8.150 nan 0.000 0.443 15 L N 0.009 121.214 121.223 -0.029 0.000 2.017 15 L HA -0.184 4.229 4.340 0.122 0.000 0.208 15 L C 2.611 179.464 176.870 -0.029 0.000 1.073 15 L CA 2.119 56.949 54.840 -0.018 0.000 0.745 15 L CB -0.872 41.170 42.059 -0.028 0.000 0.894 15 L HN 0.490 nan 8.230 nan 0.000 0.432 16 Q N -1.325 118.459 119.800 -0.026 0.000 2.167 16 Q HA -0.228 4.185 4.340 0.122 0.000 0.202 16 Q C 1.791 177.794 176.000 0.006 0.000 0.970 16 Q CA 1.411 57.211 55.803 -0.006 0.000 0.855 16 Q CB -0.149 28.605 28.738 0.027 0.000 0.911 16 Q HN 0.527 nan 8.270 nan 0.000 0.438 17 D N 1.105 121.510 120.400 0.008 0.000 2.092 17 D HA -0.184 4.530 4.640 0.122 0.000 0.193 17 D C 1.541 177.848 176.300 0.012 0.000 0.994 17 D CA 1.451 55.460 54.000 0.014 0.000 0.828 17 D CB 0.153 40.960 40.800 0.011 0.000 0.963 17 D HN 0.037 nan 8.370 nan 0.000 0.450 18 K N -0.436 119.972 120.400 0.015 0.000 2.097 18 K HA -0.042 4.352 4.320 0.122 0.000 0.205 18 K C 2.328 178.971 176.600 0.072 0.000 1.050 18 K CA 0.745 57.063 56.287 0.052 0.000 0.938 18 K CB -0.072 32.471 32.500 0.071 0.000 0.718 18 K HN 0.279 nan 8.250 nan 0.000 0.442 19 I N 1.223 121.759 120.570 -0.056 0.000 2.163 19 I HA -0.302 3.941 4.170 0.122 0.000 0.243 19 I C 2.033 177.953 176.117 -0.329 0.000 1.085 19 I CA 1.050 62.218 61.300 -0.219 0.000 1.347 19 I CB -0.215 37.637 38.000 -0.248 0.000 1.044 19 I HN 0.129 nan 8.210 nan 0.000 0.408 20 I N 0.238 120.729 120.570 -0.132 0.000 2.315 20 I HA -0.246 3.997 4.170 0.122 0.000 0.248 20 I C 2.053 178.174 176.117 0.006 0.000 1.117 20 I CA 1.383 62.678 61.300 -0.008 0.000 1.404 20 I CB -1.414 36.652 38.000 0.110 0.000 1.071 20 I HN 0.250 nan 8.210 nan 0.000 0.419 21 D N 0.470 120.869 120.400 -0.002 0.000 2.133 21 D HA -0.221 4.492 4.640 0.122 0.000 0.192 21 D C 2.180 178.446 176.300 -0.055 0.000 1.001 21 D CA 1.387 55.377 54.000 -0.017 0.000 0.844 21 D CB -0.421 40.363 40.800 -0.027 0.000 0.944 21 D HN 0.437 nan 8.370 nan 0.000 0.447 22 H N -0.855 118.129 119.070 -0.143 0.000 2.319 22 H HA -0.146 4.483 4.556 0.122 0.000 0.299 22 H C 2.101 177.369 175.328 -0.099 0.000 1.092 22 H CA 1.269 57.225 56.048 -0.153 0.000 1.302 22 H CB -0.167 29.487 29.762 -0.181 0.000 1.373 22 H HN 0.286 nan 8.280 nan 0.000 0.497 23 Y N 1.472 121.819 120.300 0.078 0.000 2.207 23 Y HA -0.165 4.452 4.550 0.113 0.000 0.287 23 Y C 2.508 178.401 175.900 -0.011 0.000 1.156 23 Y CA 0.712 58.813 58.100 0.002 0.000 1.182 23 Y CB -0.620 37.849 38.460 0.015 0.000 0.979 23 Y HN 0.311 nan 8.280 nan 0.000 0.521 24 E N -0.232 120.049 120.200 0.136 0.000 2.047 24 E HA -0.173 4.250 4.350 0.122 0.000 0.191 24 E C 1.881 178.492 176.600 0.019 0.000 0.987 24 E CA 1.102 57.539 56.400 0.062 0.000 0.799 24 E CB -0.224 29.498 29.700 0.038 0.000 0.752 24 E HN 0.436 nan 8.360 nan 0.000 0.449 25 N N 1.117 119.807 118.700 -0.018 0.000 2.166 25 N HA -0.158 4.656 4.740 0.122 0.000 0.186 25 N C 0.192 175.681 175.510 -0.034 0.000 1.019 25 N CA 1.195 54.214 53.050 -0.050 0.000 0.856 25 N CB -0.375 38.040 38.487 -0.119 0.000 0.993 25 N HN 0.090 nan 8.380 nan 0.000 0.426 26 D N -0.126 120.265 120.400 -0.015 0.000 2.689 26 D HA -0.172 4.542 4.640 0.122 0.000 0.237 26 D C -0.487 175.798 176.300 -0.026 0.000 1.148 26 D CA 0.398 54.393 54.000 -0.008 0.000 0.656 26 D CB -1.220 39.579 40.800 -0.001 0.000 1.050 26 D HN 0.156 nan 8.370 nan 0.000 0.426 27 S N -0.193 115.483 115.700 -0.039 0.000 2.573 27 S HA 0.156 4.699 4.470 0.122 0.000 0.277 27 S C 1.205 175.794 174.600 -0.018 0.000 1.346 27 S CA 0.338 58.516 58.200 -0.037 0.000 1.034 27 S CB 0.835 64.004 63.200 -0.052 0.000 0.879 27 S HN 0.341 nan 8.310 nan 0.000 0.528 28 K N 1.168 121.558 120.400 -0.017 0.000 2.358 28 K HA 0.213 4.607 4.320 0.122 0.000 0.200 28 K C -0.239 176.372 176.600 0.018 0.000 1.030 28 K CA -0.151 56.127 56.287 -0.014 0.000 1.097 28 K CB 0.366 32.843 32.500 -0.039 0.000 0.862 28 K HN 0.536 nan 8.250 nan 0.000 0.534 29 D N 1.161 121.576 120.400 0.024 0.000 2.225 29 D HA 0.051 4.764 4.640 0.122 0.000 0.248 29 D C 0.838 177.173 176.300 0.058 0.000 1.096 29 D CA -0.110 53.916 54.000 0.043 0.000 0.863 29 D CB 1.243 42.052 40.800 0.014 0.000 1.156 29 D HN 0.013 nan 8.370 nan 0.000 0.450 30 I N 3.366 123.982 120.570 0.078 0.000 2.335 30 I HA -0.279 3.964 4.170 0.122 0.000 0.251 30 I C 1.105 177.184 176.117 -0.064 0.000 1.129 30 I CA 1.223 62.504 61.300 -0.032 0.000 1.402 30 I CB 0.298 38.177 38.000 -0.201 0.000 1.069 30 I HN 0.349 nan 8.210 nan 0.000 0.424 31 D N 0.311 120.691 120.400 -0.032 0.000 2.178 31 D HA -0.152 4.562 4.640 0.122 0.000 0.201 31 D C 2.383 178.694 176.300 0.019 0.000 0.980 31 D CA 1.269 55.257 54.000 -0.020 0.000 0.842 31 D CB -0.083 40.711 40.800 -0.010 0.000 0.948 31 D HN 0.314 nan 8.370 nan 0.000 0.472 32 S N 0.498 116.221 115.700 0.039 0.000 2.383 32 S HA -0.127 4.416 4.470 0.122 0.000 0.227 32 S C 1.871 176.564 174.600 0.155 0.000 1.026 32 S CA 0.764 59.030 58.200 0.110 0.000 0.981 32 S CB -0.005 63.225 63.200 0.050 0.000 0.818 32 S HN 0.244 nan 8.310 nan 0.000 0.472 33 Q N 0.942 120.781 119.800 0.065 0.000 2.119 33 Q HA 0.089 4.502 4.340 0.122 0.000 0.201 33 Q C 2.146 178.208 176.000 0.102 0.000 0.972 33 Q CA 0.933 56.766 55.803 0.051 0.000 0.847 33 Q CB -0.628 28.123 28.738 0.022 0.000 0.903 33 Q HN 0.544 nan 8.270 nan 0.000 0.433 34 I N 0.800 121.393 120.570 0.037 0.000 2.179 34 I HA -0.312 3.932 4.170 0.122 0.000 0.242 34 I C 2.406 178.513 176.117 -0.016 0.000 1.088 34 I CA 1.267 62.576 61.300 0.015 0.000 1.357 34 I CB -0.245 37.725 38.000 -0.050 0.000 1.051 34 I HN 0.228 nan 8.210 nan 0.000 0.409 35 Q N -0.482 119.313 119.800 -0.008 0.000 2.170 35 Q HA -0.254 4.160 4.340 0.122 0.000 0.203 35 Q C 2.109 177.978 176.000 -0.219 0.000 0.976 35 Q CA 1.742 57.517 55.803 -0.046 0.000 0.858 35 Q CB -0.286 28.509 28.738 0.095 0.000 0.907 35 Q HN 0.542 nan 8.270 nan 0.000 0.433 36 Y N -0.407 119.622 120.300 -0.452 0.000 2.097 36 Y HA -0.278 4.344 4.550 0.121 0.000 0.282 36 Y C 1.451 176.967 175.900 -0.641 0.000 1.152 36 Y CA 1.764 59.358 58.100 -0.842 0.000 1.136 36 Y CB -0.474 37.469 38.460 -0.861 0.000 0.975 36 Y HN 0.123 nan 8.280 nan 0.000 0.498 37 W N 0.882 121.984 121.300 -0.329 0.000 2.425 37 W HA -0.154 4.580 4.660 0.123 0.000 0.277 37 W C 2.502 178.715 176.519 -0.511 0.000 1.231 37 W CA 1.209 58.318 57.345 -0.394 0.000 1.248 37 W CB -0.298 29.030 29.460 -0.221 0.000 1.117 37 W HN 0.163 nan 8.180 nan 0.000 0.568 38 Q N 0.340 119.911 119.800 -0.380 0.000 2.061 38 Q HA -0.226 4.187 4.340 0.122 0.000 0.204 38 Q C 2.170 177.545 176.000 -1.041 0.000 0.984 38 Q CA 1.737 57.040 55.803 -0.834 0.000 0.846 38 Q CB -0.719 27.494 28.738 -0.876 0.000 0.902 38 Q HN 0.402 nan 8.270 nan 0.000 0.421 39 L N 0.245 121.075 121.223 -0.656 0.000 2.046 39 L HA -0.207 4.206 4.340 0.122 0.000 0.208 39 L C 2.306 178.976 176.870 -0.333 0.000 1.077 39 L CA 0.579 55.202 54.840 -0.362 0.000 0.747 39 L CB -0.448 41.386 42.059 -0.375 0.000 0.896 39 L HN 0.281 nan 8.230 nan 0.000 0.432 40 I N -0.129 120.150 120.570 -0.485 0.000 2.179 40 I HA -0.261 3.983 4.170 0.122 0.000 0.242 40 I C 2.707 178.753 176.117 -0.118 0.000 1.088 40 I CA 1.466 62.587 61.300 -0.299 0.000 1.357 40 I CB -1.127 36.693 38.000 -0.300 0.000 1.051 40 I HN 0.291 nan 8.210 nan 0.000 0.409 41 R N -0.216 120.176 120.500 -0.180 0.000 2.112 41 R HA -0.240 4.173 4.340 0.122 0.000 0.242 41 R C 2.249 178.540 176.300 -0.014 0.000 1.137 41 R CA 2.035 58.046 56.100 -0.147 0.000 0.944 41 R CB -0.373 29.722 30.300 -0.340 0.000 0.857 41 R HN 0.396 nan 8.270 nan 0.000 0.435 42 W N 0.854 122.116 121.300 -0.063 0.000 2.402 42 W HA -0.073 4.656 4.660 0.115 0.000 0.286 42 W C 1.982 178.441 176.519 -0.100 0.000 1.221 42 W CA 0.309 57.608 57.345 -0.076 0.000 1.257 42 W CB -0.857 28.549 29.460 -0.090 0.000 1.120 42 W HN 0.319 nan 8.180 nan 0.000 0.551 43 E N 0.424 120.677 120.200 0.088 0.000 2.085 43 E HA -0.197 4.227 4.350 0.122 0.000 0.194 43 E C 1.726 178.306 176.600 -0.033 0.000 0.994 43 E CA 1.150 57.521 56.400 -0.048 0.000 0.801 43 E CB -0.220 29.460 29.700 -0.033 0.000 0.743 43 E HN 0.209 nan 8.360 nan 0.000 0.453 44 N N -0.184 118.594 118.700 0.129 0.000 2.409 44 N HA -0.051 4.762 4.740 0.122 0.000 0.179 44 N C 1.568 177.229 175.510 0.251 0.000 1.032 44 N CA 0.729 53.937 53.050 0.263 0.000 0.898 44 N CB 0.147 38.775 38.487 0.236 0.000 0.971 44 N HN 0.137 nan 8.380 nan 0.000 0.441 45 A N 1.362 124.282 122.820 0.167 0.000 1.930 45 A HA -0.016 4.377 4.320 0.122 0.000 0.217 45 A C 2.214 179.893 177.584 0.159 0.000 1.175 45 A CA 0.672 52.806 52.037 0.162 0.000 0.627 45 A CB -0.425 18.662 19.000 0.146 0.000 0.815 45 A HN 0.135 nan 8.150 nan 0.000 0.443 46 I N -1.695 118.897 120.570 0.037 0.000 2.252 46 I HA -0.215 4.028 4.170 0.122 0.000 0.245 46 I C 2.127 178.235 176.117 -0.015 0.000 1.102 46 I CA 1.144 62.400 61.300 -0.074 0.000 1.385 46 I CB -0.345 37.507 38.000 -0.247 0.000 1.064 46 I HN 0.252 nan 8.210 nan 0.000 0.414 47 F N 0.128 120.141 119.950 0.105 0.000 2.186 47 F HA -0.178 4.400 4.527 0.084 0.000 0.299 47 F C 2.257 178.121 175.800 0.107 0.000 1.090 47 F CA 1.129 59.176 58.000 0.078 0.000 1.307 47 F CB -1.022 38.021 39.000 0.072 0.000 1.019 47 F HN -0.043 nan 8.300 nan 0.000 0.489 48 F N 0.610 120.709 119.950 0.248 0.000 2.069 48 F HA -0.213 4.386 4.527 0.120 0.000 0.298 48 F C 2.450 178.396 175.800 0.243 0.000 1.113 48 F CA 1.750 59.904 58.000 0.256 0.000 1.214 48 F CB -0.655 38.493 39.000 0.248 0.000 0.978 48 F HN -0.079 nan 8.300 nan 0.000 0.474 49 A N -0.143 122.905 122.820 0.381 0.000 1.972 49 A HA -0.073 4.321 4.320 0.122 0.000 0.219 49 A C 2.294 179.929 177.584 0.085 0.000 1.169 49 A CA 1.600 53.771 52.037 0.223 0.000 0.635 49 A CB -1.430 17.629 19.000 0.100 0.000 0.810 49 A HN 0.480 nan 8.150 nan 0.000 0.446 50 A N -0.296 122.561 122.820 0.060 0.000 1.930 50 A HA -0.109 4.284 4.320 0.122 0.000 0.217 50 A C 2.171 179.789 177.584 0.056 0.000 1.175 50 A CA 1.895 53.954 52.037 0.036 0.000 0.627 50 A CB -0.373 18.682 19.000 0.091 0.000 0.815 50 A HN 0.435 nan 8.150 nan 0.000 0.443 51 R N 0.267 120.760 120.500 -0.012 0.000 2.148 51 R HA -0.039 4.374 4.340 0.122 0.000 0.223 51 R C 1.848 178.166 176.300 0.029 0.000 1.088 51 R CA 1.684 57.688 56.100 -0.161 0.000 0.985 51 R CB -0.406 29.501 30.300 -0.655 0.000 0.880 51 R HN 0.697 nan 8.270 nan 0.000 0.451 52 E N -1.182 119.129 120.200 0.186 0.000 2.072 52 E HA -0.177 4.247 4.350 0.122 0.000 0.191 52 E C 1.322 178.060 176.600 0.230 0.000 0.985 52 E CA 1.236 57.790 56.400 0.256 0.000 0.801 52 E CB -0.105 29.776 29.700 0.301 0.000 0.750 52 E HN 0.504 nan 8.360 nan 0.000 0.452 53 H N -0.834 118.271 119.070 0.058 0.000 2.563 53 H HA 0.105 4.735 4.556 0.125 0.000 0.272 53 H C 1.065 176.406 175.328 0.021 0.000 1.005 53 H CA 0.807 56.878 56.048 0.037 0.000 1.171 53 H CB 0.146 29.928 29.762 0.033 0.000 1.351 53 H HN 0.336 nan 8.280 nan 0.000 0.602 54 G N 0.553 109.425 108.800 0.119 0.000 2.176 54 G HA2 -0.296 3.738 3.960 0.122 0.000 0.252 54 G HA3 -0.296 3.738 3.960 0.122 0.000 0.252 54 G C 0.128 175.050 174.900 0.037 0.000 1.024 54 G CA 0.240 45.370 45.100 0.050 0.000 0.755 54 G HN 0.379 nan 8.290 nan 0.000 0.507 55 I N 0.349 120.949 120.570 0.051 0.000 2.496 55 I HA 0.151 4.394 4.170 0.122 0.000 0.285 55 I C 1.607 177.727 176.117 0.005 0.000 1.080 55 I CA -0.607 60.714 61.300 0.035 0.000 1.404 55 I CB 1.098 39.126 38.000 0.047 0.000 1.403 55 I HN 0.053 nan 8.210 nan 0.000 0.539 56 Q N 3.506 123.306 119.800 0.000 0.000 2.107 56 Q HA 0.043 4.456 4.340 0.122 0.000 0.195 56 Q C 0.443 176.438 176.000 -0.008 0.000 0.964 56 Q CA 1.080 56.874 55.803 -0.015 0.000 0.833 56 Q CB 0.186 28.917 28.738 -0.011 0.000 0.910 56 Q HN 0.822 nan 8.270 nan 0.000 0.465 57 T N -1.189 113.370 114.554 0.007 0.000 2.886 57 T HA 0.681 5.105 4.350 0.122 0.000 0.292 57 T C -0.456 174.258 174.700 0.024 0.000 1.012 57 T CA -0.633 61.479 62.100 0.019 0.000 0.982 57 T CB 1.591 70.466 68.868 0.012 0.000 1.018 57 T HN -0.013 nan 8.240 nan 0.000 0.451 58 L N 3.233 124.501 121.223 0.074 0.000 2.319 58 L HA 0.433 4.846 4.340 0.122 0.000 0.281 58 L C -0.419 176.470 176.870 0.033 0.000 1.005 58 L CA -0.919 53.953 54.840 0.054 0.000 0.828 58 L CB 1.027 43.154 42.059 0.113 0.000 1.227 58 L HN 0.796 nan 8.230 nan 0.000 0.415 59 N N 4.639 123.285 118.700 -0.090 0.000 2.725 59 N HA -0.246 4.567 4.740 0.122 0.000 0.251 59 N C 0.412 175.883 175.510 -0.064 0.000 1.031 59 N CA 1.125 54.091 53.050 -0.140 0.000 0.720 59 N CB -1.262 37.226 38.487 0.002 0.000 0.930 59 N HN 0.876 nan 8.380 nan 0.000 0.543 60 H N -3.941 115.160 119.070 0.051 0.000 3.906 60 H HA -0.193 4.393 4.556 0.050 0.000 0.179 60 H C -0.049 175.307 175.328 0.047 0.000 0.941 60 H CA 1.692 57.765 56.048 0.041 0.000 1.232 60 H CB -0.897 28.886 29.762 0.034 0.000 1.037 60 H HN 0.473 nan 8.280 nan 0.000 0.362 61 Q N 1.606 121.497 119.800 0.152 0.000 2.314 61 Q HA 0.370 4.783 4.340 0.122 0.000 0.258 61 Q C 0.611 176.637 176.000 0.044 0.000 0.954 61 Q CA -0.242 55.635 55.803 0.124 0.000 0.890 61 Q CB 1.525 30.406 28.738 0.239 0.000 1.210 61 Q HN 0.093 nan 8.270 nan 0.000 0.410 62 V N 3.203 123.094 119.914 -0.039 0.000 2.446 62 V HA 0.024 4.217 4.120 0.122 0.000 0.276 62 V C 0.423 176.371 176.094 -0.243 0.000 1.030 62 V CA -0.352 61.891 62.300 -0.096 0.000 1.033 62 V CB 0.764 32.535 31.823 -0.086 0.000 0.993 62 V HN 0.468 nan 8.190 nan 0.000 0.477 63 V N 9.269 129.070 119.914 -0.188 0.000 2.450 63 V HA 0.120 4.314 4.120 0.122 0.000 0.281 63 V C -1.631 174.284 176.094 -0.299 0.000 1.019 63 V CA -0.951 61.189 62.300 -0.266 0.000 1.062 63 V CB 0.526 32.324 31.823 -0.042 0.000 0.979 63 V HN 0.799 nan 8.190 nan 0.000 0.477 64 P HA 0.319 nan 4.420 nan 0.000 0.274 64 P C -0.314 176.855 177.300 -0.219 0.000 1.256 64 P CA -0.342 62.602 63.100 -0.260 0.000 0.795 64 P CB 0.547 32.101 31.700 -0.243 0.000 1.038 65 A N 0.512 123.234 122.820 -0.163 0.000 2.386 65 A HA 0.113 4.506 4.320 0.122 0.000 0.248 65 A C 0.731 178.249 177.584 -0.110 0.000 1.082 65 A CA 0.010 51.937 52.037 -0.184 0.000 0.789 65 A CB -0.747 18.208 19.000 -0.076 0.000 1.025 65 A HN 0.630 nan 8.150 nan 0.000 0.490 66 Y N 1.510 121.775 120.300 -0.059 0.000 2.102 66 Y HA -0.376 4.254 4.550 0.132 0.000 0.280 66 Y C 2.675 178.680 175.900 0.174 0.000 1.178 66 Y CA 2.261 60.347 58.100 -0.023 0.000 1.146 66 Y CB -0.358 38.018 38.460 -0.139 0.000 0.968 66 Y HN 0.919 nan 8.280 nan 0.000 0.504 67 N N 0.956 119.817 118.700 0.268 0.000 2.061 67 N HA -0.238 4.575 4.740 0.122 0.000 0.193 67 N C 1.718 177.333 175.510 0.176 0.000 1.030 67 N CA 2.270 55.441 53.050 0.202 0.000 0.856 67 N CB -0.827 37.741 38.487 0.134 0.000 1.023 67 N HN 0.446 nan 8.380 nan 0.000 0.424 68 I N 0.985 121.635 120.570 0.133 0.000 2.202 68 I HA -0.202 4.041 4.170 0.122 0.000 0.242 68 I C 2.573 178.786 176.117 0.160 0.000 1.091 68 I CA 0.919 62.287 61.300 0.113 0.000 1.368 68 I CB -0.278 37.753 38.000 0.051 0.000 1.058 68 I HN 0.140 nan 8.210 nan 0.000 0.410 69 S N 1.104 116.929 115.700 0.209 0.000 2.351 69 S HA -0.245 4.298 4.470 0.122 0.000 0.220 69 S C 1.934 176.718 174.600 0.307 0.000 1.035 69 S CA 2.060 60.441 58.200 0.302 0.000 1.031 69 S CB -0.353 63.107 63.200 0.433 0.000 0.928 69 S HN 0.482 nan 8.310 nan 0.000 0.433 70 K N 1.105 121.723 120.400 0.363 0.000 2.147 70 K HA 0.011 4.404 4.320 0.122 0.000 0.205 70 K C 2.200 178.899 176.600 0.164 0.000 1.049 70 K CA 1.619 58.025 56.287 0.200 0.000 0.936 70 K CB -0.414 32.204 32.500 0.196 0.000 0.722 70 K HN 0.218 nan 8.250 nan 0.000 0.446 71 S N 0.932 116.742 115.700 0.182 0.000 2.355 71 S HA -0.093 4.450 4.470 0.122 0.000 0.222 71 S C 1.877 176.579 174.600 0.170 0.000 1.031 71 S CA 1.098 59.400 58.200 0.171 0.000 0.993 71 S CB -0.110 63.178 63.200 0.148 0.000 0.859 71 S HN 0.397 nan 8.310 nan 0.000 0.453 72 K N 0.746 121.241 120.400 0.159 0.000 2.148 72 K HA 0.061 4.454 4.320 0.122 0.000 0.204 72 K C 2.386 179.062 176.600 0.126 0.000 1.050 72 K CA 0.987 57.364 56.287 0.150 0.000 0.942 72 K CB -0.355 32.245 32.500 0.167 0.000 0.724 72 K HN 0.458 nan 8.250 nan 0.000 0.446 73 A N 1.016 123.911 122.820 0.126 0.000 1.898 73 A HA -0.219 4.175 4.320 0.122 0.000 0.216 73 A C 1.964 179.580 177.584 0.053 0.000 1.181 73 A CA 1.784 53.868 52.037 0.078 0.000 0.620 73 A CB -0.688 18.353 19.000 0.067 0.000 0.819 73 A HN 0.387 nan 8.150 nan 0.000 0.442 74 H N -0.338 118.729 119.070 -0.004 0.000 2.357 74 H HA -0.001 4.627 4.556 0.121 0.000 0.301 74 H C 2.015 177.313 175.328 -0.050 0.000 1.082 74 H CA 1.890 57.922 56.048 -0.025 0.000 1.342 74 H CB 0.010 29.770 29.762 -0.003 0.000 1.389 74 H HN 0.197 nan 8.280 nan 0.000 0.511 75 K N 0.291 120.582 120.400 -0.183 0.000 2.097 75 K HA -0.067 4.326 4.320 0.122 0.000 0.206 75 K C 2.250 178.598 176.600 -0.421 0.000 1.049 75 K CA 0.991 57.116 56.287 -0.271 0.000 0.933 75 K CB -0.462 31.989 32.500 -0.080 0.000 0.717 75 K HN 0.431 nan 8.250 nan 0.000 0.442 76 A N 1.377 124.042 122.820 -0.260 0.000 1.877 76 A HA -0.140 4.253 4.320 0.122 0.000 0.216 76 A C 2.207 179.603 177.584 -0.314 0.000 1.186 76 A CA 1.394 53.289 52.037 -0.236 0.000 0.620 76 A CB -0.563 18.485 19.000 0.080 0.000 0.822 76 A HN 0.271 nan 8.150 nan 0.000 0.443 77 I N -0.502 119.921 120.570 -0.245 0.000 2.179 77 I HA -0.279 3.964 4.170 0.122 0.000 0.242 77 I C 2.499 178.439 176.117 -0.295 0.000 1.088 77 I CA 1.878 63.045 61.300 -0.220 0.000 1.357 77 I CB -0.660 37.267 38.000 -0.122 0.000 1.051 77 I HN 0.537 nan 8.210 nan 0.000 0.409 78 E N 1.542 121.504 120.200 -0.396 0.000 2.033 78 E HA -0.258 4.165 4.350 0.122 0.000 0.199 78 E C 2.341 178.637 176.600 -0.506 0.000 1.011 78 E CA 1.565 57.728 56.400 -0.394 0.000 0.815 78 E CB -0.002 29.436 29.700 -0.437 0.000 0.755 78 E HN 0.279 nan 8.360 nan 0.000 0.451 79 L N 1.193 121.925 121.223 -0.819 0.000 2.012 79 L HA -0.230 4.183 4.340 0.122 0.000 0.210 79 L C 2.642 179.083 176.870 -0.715 0.000 1.073 79 L CA 1.924 56.077 54.840 -1.145 0.000 0.748 79 L CB -1.450 39.525 42.059 -1.807 0.000 0.891 79 L HN 0.427 nan 8.230 nan 0.000 0.431 80 Q N -1.328 118.164 119.800 -0.514 0.000 2.061 80 Q HA -0.250 4.164 4.340 0.122 0.000 0.204 80 Q C 2.173 178.056 176.000 -0.196 0.000 0.984 80 Q CA 1.610 57.263 55.803 -0.250 0.000 0.846 80 Q CB 0.107 28.742 28.738 -0.172 0.000 0.902 80 Q HN 0.305 nan 8.270 nan 0.000 0.421 81 M N -0.195 119.298 119.600 -0.178 0.000 2.132 81 M HA -0.091 4.463 4.480 0.122 0.000 0.263 81 M C 2.256 178.552 176.300 -0.006 0.000 1.065 81 M CA 1.542 56.795 55.300 -0.078 0.000 1.122 81 M CB -1.474 31.095 32.600 -0.051 0.000 1.365 81 M HN 0.325 nan 8.290 nan 0.000 0.411 82 A N -0.067 122.745 122.820 -0.014 0.000 1.933 82 A HA -0.114 4.279 4.320 0.122 0.000 0.218 82 A C 2.345 179.908 177.584 -0.035 0.000 1.175 82 A CA 1.321 53.490 52.037 0.220 0.000 0.628 82 A CB -0.863 18.244 19.000 0.178 0.000 0.814 82 A HN 0.471 nan 8.150 nan 0.000 0.444 83 L N -1.097 119.982 121.223 -0.240 0.000 2.109 83 L HA -0.177 4.236 4.340 0.122 0.000 0.207 83 L C 2.850 179.500 176.870 -0.367 0.000 1.086 83 L CA 1.086 55.639 54.840 -0.479 0.000 0.760 83 L CB -0.476 41.345 42.059 -0.397 0.000 0.910 83 L HN 0.456 nan 8.230 nan 0.000 0.437 84 Q N -0.194 119.491 119.800 -0.192 0.000 2.096 84 Q HA -0.179 4.235 4.340 0.122 0.000 0.204 84 Q C 2.282 178.236 176.000 -0.077 0.000 0.982 84 Q CA 1.599 57.331 55.803 -0.118 0.000 0.850 84 Q CB -0.415 28.287 28.738 -0.061 0.000 0.901 84 Q HN 0.624 nan 8.270 nan 0.000 0.422 85 G N 1.103 109.916 108.800 0.021 0.000 2.433 85 G HA2 -0.270 3.763 3.960 0.122 0.000 0.216 85 G HA3 -0.270 3.763 3.960 0.122 0.000 0.216 85 G C 1.360 176.254 174.900 -0.010 0.000 1.186 85 G CA 0.659 45.880 45.100 0.200 0.000 0.779 85 G HN 0.255 nan 8.290 nan 0.000 0.543 86 L N 1.325 122.220 121.223 -0.547 0.000 2.127 86 L HA 0.118 4.532 4.340 0.122 0.000 0.211 86 L C 2.936 179.529 176.870 -0.462 0.000 1.089 86 L CA 1.888 56.208 54.840 -0.866 0.000 0.757 86 L CB -0.400 40.791 42.059 -1.446 0.000 0.899 86 L HN 0.240 nan 8.230 nan 0.000 0.434 87 A N -1.738 120.865 122.820 -0.361 0.000 2.168 87 A HA -0.130 4.264 4.320 0.122 0.000 0.215 87 A C 2.089 179.608 177.584 -0.107 0.000 1.152 87 A CA 1.171 53.073 52.037 -0.226 0.000 0.716 87 A CB -0.319 18.564 19.000 -0.195 0.000 0.794 87 A HN 0.642 nan 8.150 nan 0.000 0.465 88 Q N 0.116 119.875 119.800 -0.068 0.000 2.391 88 Q HA 0.056 4.470 4.340 0.122 0.000 0.211 88 Q C 1.263 177.263 176.000 0.001 0.000 0.908 88 Q CA 0.468 56.262 55.803 -0.014 0.000 0.920 88 Q CB 0.174 28.925 28.738 0.021 0.000 1.056 88 Q HN 0.740 nan 8.270 nan 0.000 0.523 89 S N -0.097 115.614 115.700 0.017 0.000 2.633 89 S HA 0.283 4.826 4.470 0.122 0.000 0.257 89 S C 1.148 175.685 174.600 -0.105 0.000 1.265 89 S CA -0.098 58.118 58.200 0.027 0.000 0.980 89 S CB 0.874 64.199 63.200 0.208 0.000 1.017 89 S HN 0.209 nan 8.310 nan 0.000 0.577 90 A N -0.538 122.077 122.820 -0.342 0.000 2.167 90 A HA 0.180 4.573 4.320 0.122 0.000 0.214 90 A C 1.050 178.399 177.584 -0.392 0.000 1.151 90 A CA 0.378 52.153 52.037 -0.436 0.000 0.735 90 A CB -0.890 17.773 19.000 -0.562 0.000 0.802 90 A HN 0.836 nan 8.150 nan 0.000 0.467 91 Y N 0.003 120.392 120.300 0.149 0.000 2.524 91 Y HA 0.111 4.734 4.550 0.122 0.000 0.266 91 Y C 1.960 178.002 175.900 0.236 0.000 1.180 91 Y CA 0.240 58.479 58.100 0.232 0.000 1.244 91 Y CB 0.114 38.814 38.460 0.399 0.000 1.125 91 Y HN 0.373 nan 8.280 nan 0.000 0.524 92 K N -0.054 120.444 120.400 0.163 0.000 2.360 92 K HA -0.142 4.251 4.320 0.122 0.000 0.201 92 K C 1.308 178.000 176.600 0.152 0.000 1.046 92 K CA 1.743 58.083 56.287 0.087 0.000 0.945 92 K CB -0.206 32.288 32.500 -0.009 0.000 0.750 92 K HN 0.201 nan 8.250 nan 0.000 0.464 93 T N 0.271 114.914 114.554 0.149 0.000 3.069 93 T HA 0.101 4.524 4.350 0.122 0.000 0.252 93 T C -0.050 174.693 174.700 0.071 0.000 1.053 93 T CA -0.267 61.888 62.100 0.091 0.000 0.964 93 T CB 0.148 69.046 68.868 0.049 0.000 1.005 93 T HN 0.320 nan 8.240 nan 0.000 0.532 94 E N 1.562 121.815 120.200 0.089 0.000 2.397 94 E HA 0.123 4.547 4.350 0.122 0.000 0.254 94 E C -0.595 175.846 176.600 -0.264 0.000 1.231 94 E CA -0.490 55.837 56.400 -0.122 0.000 0.954 94 E CB 0.331 29.868 29.700 -0.271 0.000 1.024 94 E HN 0.285 nan 8.360 nan 0.000 0.481 95 D N 0.631 120.800 120.400 -0.384 0.000 2.383 95 D HA 0.062 4.776 4.640 0.122 0.000 0.252 95 D C -1.105 174.796 176.300 -0.665 0.000 1.166 95 D CA 0.511 54.297 54.000 -0.356 0.000 0.879 95 D CB 0.156 40.800 40.800 -0.259 0.000 1.164 95 D HN 0.227 nan 8.370 nan 0.000 0.462 96 W N 1.876 123.099 121.300 -0.128 0.000 2.453 96 W HA 0.232 4.964 4.660 0.121 0.000 0.310 96 W C 0.434 176.877 176.519 -0.126 0.000 1.000 96 W CA -0.776 56.465 57.345 -0.173 0.000 1.367 96 W CB 0.984 30.289 29.460 -0.258 0.000 1.269 96 W HN 0.184 nan 8.180 nan 0.000 0.418 97 T N -1.366 113.229 114.554 0.068 0.000 2.897 97 T HA 0.378 4.802 4.350 0.122 0.000 0.278 97 T C 1.044 175.762 174.700 0.031 0.000 0.981 97 T CA -0.659 61.456 62.100 0.025 0.000 0.973 97 T CB 1.043 69.906 68.868 -0.009 0.000 1.092 97 T HN 0.346 nan 8.240 nan 0.000 0.543 98 L N 0.155 121.361 121.223 -0.028 0.000 2.042 98 L HA -0.163 4.251 4.340 0.122 0.000 0.210 98 L C 3.266 180.137 176.870 0.002 0.000 1.076 98 L CA 1.624 56.411 54.840 -0.089 0.000 0.749 98 L CB -0.618 41.358 42.059 -0.137 0.000 0.893 98 L HN 0.774 nan 8.230 nan 0.000 0.432 99 Q N -0.481 119.333 119.800 0.024 0.000 2.084 99 Q HA -0.211 4.202 4.340 0.122 0.000 0.202 99 Q C 1.870 177.935 176.000 0.108 0.000 0.978 99 Q CA 1.542 57.381 55.803 0.060 0.000 0.844 99 Q CB 0.008 28.773 28.738 0.044 0.000 0.898 99 Q HN 0.441 nan 8.270 nan 0.000 0.426 100 D N -0.511 119.957 120.400 0.114 0.000 2.178 100 D HA -0.108 4.605 4.640 0.122 0.000 0.201 100 D C 1.371 177.847 176.300 0.292 0.000 0.980 100 D CA 1.736 55.847 54.000 0.185 0.000 0.842 100 D CB -0.023 40.892 40.800 0.191 0.000 0.948 100 D HN 0.373 nan 8.370 nan 0.000 0.472 101 T N -1.714 112.994 114.554 0.255 0.000 3.228 101 T HA 0.210 4.634 4.350 0.122 0.000 0.278 101 T C 0.911 175.861 174.700 0.417 0.000 1.014 101 T CA -0.644 61.650 62.100 0.323 0.000 0.904 101 T CB -1.070 67.907 68.868 0.182 0.000 1.110 101 T HN 0.179 nan 8.240 nan 0.000 0.541 102 C N -0.156 119.348 119.300 0.340 0.000 2.480 102 C HA 0.530 5.064 4.460 0.122 0.000 0.358 102 C C 1.939 177.156 174.990 0.378 0.000 1.309 102 C CA -0.665 58.595 59.018 0.403 0.000 2.465 102 C CB 0.954 28.838 27.740 0.240 0.000 2.379 102 C HN 0.578 nan 8.230 nan 0.000 0.642 103 E N 0.143 120.592 120.200 0.415 0.000 2.072 103 E HA -0.215 4.208 4.350 0.122 0.000 0.191 103 E C 2.060 178.806 176.600 0.243 0.000 0.985 103 E CA 1.701 58.269 56.400 0.279 0.000 0.801 103 E CB -0.218 29.651 29.700 0.281 0.000 0.750 103 E HN 0.914 nan 8.360 nan 0.000 0.452 104 E N 0.192 120.516 120.200 0.206 0.000 2.097 104 E HA -0.231 4.193 4.350 0.122 0.000 0.196 104 E C 2.196 178.875 176.600 0.131 0.000 1.000 104 E CA 1.082 57.573 56.400 0.151 0.000 0.804 104 E CB -0.049 29.731 29.700 0.133 0.000 0.740 104 E HN 0.183 nan 8.360 nan 0.000 0.454 105 L N 0.483 121.792 121.223 0.144 0.000 2.156 105 L HA -0.086 4.327 4.340 0.122 0.000 0.208 105 L C 1.934 178.831 176.870 0.045 0.000 1.095 105 L CA 1.419 56.306 54.840 0.077 0.000 0.770 105 L CB -0.521 41.584 42.059 0.076 0.000 0.914 105 L HN 0.383 nan 8.230 nan 0.000 0.439 106 W N 0.273 121.509 121.300 -0.107 0.000 2.358 106 W HA -0.237 4.496 4.660 0.122 0.000 0.303 106 W C 1.659 178.054 176.519 -0.207 0.000 1.208 106 W CA 1.325 58.547 57.345 -0.205 0.000 1.274 106 W CB -0.048 29.301 29.460 -0.184 0.000 1.138 106 W HN 0.304 nan 8.180 nan 0.000 0.515 107 N N 0.192 118.864 118.700 -0.047 0.000 2.494 107 N HA -0.049 4.765 4.740 0.122 0.000 0.182 107 N C 0.273 175.695 175.510 -0.145 0.000 1.076 107 N CA 0.868 53.828 53.050 -0.150 0.000 0.908 107 N CB -0.526 37.956 38.487 -0.008 0.000 0.967 107 N HN -0.125 nan 8.380 nan 0.000 0.449 108 T N 1.923 116.416 114.554 -0.103 0.000 2.913 108 T HA 0.077 4.500 4.350 0.122 0.000 0.297 108 T C 0.418 175.040 174.700 -0.131 0.000 1.029 108 T CA -0.374 61.705 62.100 -0.036 0.000 1.104 108 T CB 1.185 70.090 68.868 0.060 0.000 0.964 108 T HN 0.004 nan 8.240 nan 0.000 0.532 109 E N 3.629 123.822 120.200 -0.012 0.000 2.384 109 E HA 0.134 4.557 4.350 0.122 0.000 0.266 109 E C -2.179 174.276 176.600 -0.241 0.000 1.012 109 E CA -2.164 54.214 56.400 -0.036 0.000 0.901 109 E CB 0.285 30.114 29.700 0.214 0.000 0.967 109 E HN 0.347 nan 8.360 nan 0.000 0.435 110 P HA -0.005 nan 4.420 nan 0.000 0.276 110 P C 0.094 177.143 177.300 -0.418 0.000 1.264 110 P CA -0.124 62.732 63.100 -0.407 0.000 0.769 110 P CB 0.436 31.835 31.700 -0.502 0.000 0.840 111 T N 3.787 118.117 114.554 -0.373 0.000 2.932 111 T HA -0.036 4.388 4.350 0.122 0.000 0.312 111 T C 0.723 174.949 174.700 -0.790 0.000 1.071 111 T CA 0.542 62.258 62.100 -0.640 0.000 1.128 111 T CB -0.482 68.020 68.868 -0.610 0.000 0.984 111 T HN 0.529 nan 8.240 nan 0.000 0.549 112 H N 0.071 118.400 119.070 -1.236 0.000 2.820 112 H HA -0.150 4.478 4.556 0.121 0.000 0.295 112 H C 0.202 174.878 175.328 -1.087 0.000 1.187 112 H CA 0.558 55.625 56.048 -1.634 0.000 1.144 112 H CB -2.442 26.912 29.762 -0.680 0.000 1.354 112 H HN 0.505 nan 8.280 nan 0.000 0.395 113 C N -0.334 118.446 119.300 -0.867 0.000 2.848 113 C HA 0.695 5.228 4.460 0.122 0.000 0.317 113 C C 0.606 175.378 174.990 -0.364 0.000 1.260 113 C CA -0.876 57.953 59.018 -0.315 0.000 1.656 113 C CB 1.719 29.323 27.740 -0.227 0.000 2.174 113 C HN 0.224 nan 8.230 nan 0.000 0.479 114 F N 2.205 122.291 119.950 0.227 0.000 2.422 114 F HA 0.613 5.212 4.527 0.121 0.000 0.333 114 F C 0.563 176.453 175.800 0.150 0.000 1.095 114 F CA -0.319 57.766 58.000 0.142 0.000 1.038 114 F CB 1.237 40.233 39.000 -0.006 0.000 1.156 114 F HN 0.414 nan 8.300 nan 0.000 0.483 115 K N 2.308 122.786 120.400 0.131 0.000 2.525 115 K HA 0.587 4.980 4.320 0.122 0.000 0.254 115 K C -1.768 174.826 176.600 -0.009 0.000 0.934 115 K CA -0.984 55.254 56.287 -0.082 0.000 0.802 115 K CB 2.673 34.638 32.500 -0.892 0.000 1.295 115 K HN 0.631 nan 8.250 nan 0.000 0.433 116 K N 0.038 120.569 120.400 0.218 0.000 2.340 116 K HA 0.631 5.024 4.320 0.122 0.000 0.244 116 K C -0.425 176.375 176.600 0.333 0.000 0.973 116 K CA -0.703 55.716 56.287 0.220 0.000 0.828 116 K CB 1.935 34.514 32.500 0.132 0.000 1.226 116 K HN 0.897 nan 8.250 nan 0.000 0.437 117 G N 0.661 109.636 108.800 0.292 0.000 2.689 117 G HA2 -0.161 3.873 3.960 0.122 0.000 0.273 117 G HA3 -0.161 3.873 3.960 0.122 0.000 0.273 117 G C 0.125 175.189 174.900 0.273 0.000 1.062 117 G CA -0.302 44.939 45.100 0.235 0.000 1.279 117 G HN 0.799 nan 8.290 nan 0.000 0.547 118 G N 0.066 109.000 108.800 0.222 0.000 2.354 118 G HA2 0.518 4.552 3.960 0.122 0.000 0.266 118 G HA3 0.518 4.552 3.960 0.122 0.000 0.266 118 G C -0.020 174.850 174.900 -0.050 0.000 1.242 118 G CA 0.104 45.179 45.100 -0.040 0.000 0.923 118 G HN 0.773 nan 8.290 nan 0.000 0.476 119 Q N 0.755 120.496 119.800 -0.098 0.000 2.353 119 Q HA 0.525 4.938 4.340 0.122 0.000 0.268 119 Q C -0.037 175.969 176.000 0.011 0.000 1.045 119 Q CA -0.540 55.279 55.803 0.026 0.000 0.811 119 Q CB 2.046 30.896 28.738 0.187 0.000 1.305 119 Q HN 0.528 nan 8.270 nan 0.000 0.447 120 T N 1.945 116.526 114.554 0.045 0.000 2.856 120 T HA 0.611 5.035 4.350 0.122 0.000 0.292 120 T C -1.016 173.782 174.700 0.162 0.000 0.980 120 T CA -0.367 61.755 62.100 0.036 0.000 1.091 120 T CB 0.382 69.240 68.868 -0.015 0.000 0.936 120 T HN 0.366 nan 8.240 nan 0.000 0.503 121 V N 5.976 125.976 119.914 0.144 0.000 2.487 121 V HA 0.421 4.614 4.120 0.122 0.000 0.298 121 V C -0.273 175.877 176.094 0.093 0.000 1.028 121 V CA -0.819 61.612 62.300 0.218 0.000 0.860 121 V CB 1.827 33.802 31.823 0.253 0.000 0.991 121 V HN 0.893 nan 8.190 nan 0.000 0.427 122 Q N 2.747 122.576 119.800 0.048 0.000 2.256 122 Q HA 0.717 5.130 4.340 0.122 0.000 0.257 122 Q C -1.125 174.719 176.000 -0.260 0.000 0.936 122 Q CA -0.435 55.257 55.803 -0.186 0.000 0.903 122 Q CB 2.501 31.100 28.738 -0.231 0.000 1.263 122 Q HN 0.604 nan 8.270 nan 0.000 0.440 123 V N 3.313 122.905 119.914 -0.536 0.000 2.444 123 V HA 0.331 4.524 4.120 0.122 0.000 0.294 123 V C -1.378 174.151 176.094 -0.942 0.000 1.022 123 V CA -0.817 61.091 62.300 -0.654 0.000 0.850 123 V CB 0.803 32.137 31.823 -0.816 0.000 0.992 123 V HN 0.672 nan 8.190 nan 0.000 0.426 124 Y N 4.458 124.488 120.300 -0.450 0.000 2.417 124 Y HA 0.581 5.204 4.550 0.123 0.000 0.336 124 Y C -0.017 175.744 175.900 -0.231 0.000 0.961 124 Y CA -0.706 57.199 58.100 -0.325 0.000 1.215 124 Y CB 0.779 39.140 38.460 -0.165 0.000 1.120 124 Y HN 0.526 nan 8.280 nan 0.000 0.499 125 F N 2.798 122.868 119.950 0.199 0.000 2.412 125 F HA 0.223 4.823 4.527 0.122 0.000 0.348 125 F C 0.480 176.396 175.800 0.194 0.000 1.102 125 F CA -0.582 57.554 58.000 0.226 0.000 1.196 125 F CB 0.702 39.810 39.000 0.179 0.000 1.144 125 F HN 0.553 nan 8.300 nan 0.000 0.541 126 D N 1.085 121.703 120.400 0.364 0.000 3.076 126 D HA -0.191 4.522 4.640 0.122 0.000 0.218 126 D C 1.374 177.772 176.300 0.164 0.000 1.156 126 D CA 1.464 55.602 54.000 0.230 0.000 0.921 126 D CB -1.602 39.319 40.800 0.201 0.000 1.113 126 D HN 1.082 nan 8.370 nan 0.000 0.418 127 G N 0.279 109.178 108.800 0.165 0.000 2.175 127 G HA2 -0.413 3.620 3.960 0.122 0.000 0.265 127 G HA3 -0.413 3.620 3.960 0.122 0.000 0.265 127 G C 0.053 175.000 174.900 0.078 0.000 0.979 127 G CA 0.544 45.703 45.100 0.097 0.000 0.663 127 G HN 0.662 nan 8.290 nan 0.000 0.533 128 N N 0.229 119.011 118.700 0.136 0.000 2.408 128 N HA 0.387 5.200 4.740 0.122 0.000 0.257 128 N C 1.714 177.320 175.510 0.160 0.000 1.064 128 N CA 0.061 53.183 53.050 0.120 0.000 0.952 128 N CB 0.314 38.882 38.487 0.136 0.000 1.093 128 N HN 0.431 nan 8.380 nan 0.000 0.490 129 K N 2.381 122.836 120.400 0.091 0.000 2.283 129 K HA -0.136 4.257 4.320 0.122 0.000 0.202 129 K C 0.951 177.642 176.600 0.150 0.000 1.048 129 K CA 1.283 57.643 56.287 0.122 0.000 0.948 129 K CB 0.160 32.647 32.500 -0.021 0.000 0.742 129 K HN 0.515 nan 8.250 nan 0.000 0.458 130 D N -0.049 120.407 120.400 0.094 0.000 2.350 130 D HA -0.105 4.608 4.640 0.122 0.000 0.213 130 D C -0.064 176.272 176.300 0.060 0.000 1.031 130 D CA 0.182 54.219 54.000 0.061 0.000 0.861 130 D CB -0.221 40.604 40.800 0.042 0.000 0.926 130 D HN 0.206 nan 8.370 nan 0.000 0.520 131 N N 0.376 119.138 118.700 0.104 0.000 3.170 131 N HA 0.133 4.947 4.740 0.122 0.000 0.305 131 N C -1.679 173.896 175.510 0.108 0.000 1.499 131 N CA -0.506 52.621 53.050 0.129 0.000 1.110 131 N CB -0.095 38.512 38.487 0.200 0.000 1.390 131 N HN 0.152 nan 8.380 nan 0.000 0.508 132 C N 2.512 121.773 119.300 -0.065 0.000 2.456 132 C HA 0.724 5.257 4.460 0.122 0.000 0.325 132 C C -0.852 173.927 174.990 -0.352 0.000 1.217 132 C CA -0.713 58.102 59.018 -0.339 0.000 1.687 132 C CB 0.296 27.724 27.740 -0.521 0.000 2.270 132 C HN 0.436 nan 8.230 nan 0.000 0.499 133 M N 3.636 122.961 119.600 -0.459 0.000 2.591 133 M HA 0.436 4.989 4.480 0.122 0.000 0.306 133 M C -0.288 175.577 176.300 -0.725 0.000 1.190 133 M CA -0.065 54.916 55.300 -0.530 0.000 0.889 133 M CB 2.163 34.521 32.600 -0.402 0.000 1.728 133 M HN 0.710 nan 8.290 nan 0.000 0.458 134 T N 2.356 116.424 114.554 -0.809 0.000 2.807 134 T HA 0.750 5.173 4.350 0.122 0.000 0.279 134 T C -1.280 172.940 174.700 -0.800 0.000 0.993 134 T CA -0.284 61.438 62.100 -0.631 0.000 0.970 134 T CB 0.880 69.538 68.868 -0.349 0.000 0.950 134 T HN 0.384 nan 8.240 nan 0.000 0.441 135 Y N 0.185 120.458 120.300 -0.045 0.000 2.576 135 Y HA 0.623 5.247 4.550 0.122 0.000 0.346 135 Y C -0.344 175.510 175.900 -0.078 0.000 1.018 135 Y CA -1.398 56.700 58.100 -0.004 0.000 1.050 135 Y CB 1.476 39.993 38.460 0.095 0.000 1.280 135 Y HN 0.267 nan 8.280 nan 0.000 0.474 136 V N 1.850 121.759 119.914 -0.009 0.000 2.370 136 V HA 0.652 4.845 4.120 0.122 0.000 0.279 136 V C -0.195 175.624 176.094 -0.458 0.000 1.029 136 V CA -0.857 61.204 62.300 -0.399 0.000 0.870 136 V CB 1.057 32.331 31.823 -0.915 0.000 0.984 136 V HN 0.849 nan 8.190 nan 0.000 0.451 137 A N 5.409 128.032 122.820 -0.329 0.000 2.582 137 A HA 0.504 4.897 4.320 0.122 0.000 0.336 137 A C -0.588 176.888 177.584 -0.179 0.000 1.445 137 A CA -0.547 51.364 52.037 -0.211 0.000 0.997 137 A CB -0.198 18.660 19.000 -0.237 0.000 1.148 137 A HN 0.846 nan 8.150 nan 0.000 0.514 138 W N 1.970 123.311 121.300 0.067 0.000 2.397 138 W HA 0.114 4.847 4.660 0.122 0.000 0.327 138 W C 0.441 176.962 176.519 0.003 0.000 1.421 138 W CA -0.428 56.930 57.345 0.021 0.000 1.288 138 W CB 0.416 29.849 29.460 -0.045 0.000 1.312 138 W HN 0.677 nan 8.180 nan 0.000 0.559 139 D N 1.515 122.053 120.400 0.230 0.000 2.265 139 D HA -0.122 4.592 4.640 0.122 0.000 0.208 139 D C 0.418 176.770 176.300 0.086 0.000 0.977 139 D CA 1.368 55.450 54.000 0.137 0.000 0.871 139 D CB 0.181 41.057 40.800 0.127 0.000 0.925 139 D HN 0.303 nan 8.370 nan 0.000 0.485 140 S N -0.788 114.970 115.700 0.096 0.000 2.566 140 S HA 0.486 5.029 4.470 0.122 0.000 0.273 140 S C -0.822 173.714 174.600 -0.106 0.000 1.157 140 S CA -1.025 57.131 58.200 -0.073 0.000 0.938 140 S CB 2.383 65.469 63.200 -0.189 0.000 1.087 140 S HN -0.162 nan 8.310 nan 0.000 0.474 141 V N 3.202 122.992 119.914 -0.207 0.000 2.448 141 V HA 0.449 4.643 4.120 0.122 0.000 0.295 141 V C -1.496 174.511 176.094 -0.145 0.000 1.025 141 V CA -0.617 61.569 62.300 -0.191 0.000 0.859 141 V CB 0.883 32.466 31.823 -0.400 0.000 0.988 141 V HN 0.912 nan 8.190 nan 0.000 0.431 142 Y N 5.720 126.102 120.300 0.137 0.000 2.385 142 Y HA 0.592 5.215 4.550 0.123 0.000 0.341 142 Y C -0.020 176.205 175.900 0.541 0.000 0.965 142 Y CA -0.758 57.510 58.100 0.281 0.000 1.180 142 Y CB 0.695 39.318 38.460 0.273 0.000 1.139 142 Y HN 0.712 nan 8.280 nan 0.000 0.502 143 Y N 0.742 121.325 120.300 0.472 0.000 2.524 143 Y HA 0.728 5.351 4.550 0.122 0.000 0.344 143 Y C -0.747 175.076 175.900 -0.128 0.000 1.012 143 Y CA -2.031 56.209 58.100 0.233 0.000 1.068 143 Y CB 1.511 40.077 38.460 0.177 0.000 1.249 143 Y HN 0.499 nan 8.280 nan 0.000 0.468 144 M N 4.677 123.940 119.600 -0.561 0.000 2.180 144 M HA 0.331 4.885 4.480 0.122 0.000 0.350 144 M C -0.243 175.887 176.300 -0.284 0.000 1.125 144 M CA -0.489 54.248 55.300 -0.938 0.000 1.031 144 M CB 1.256 33.088 32.600 -1.279 0.000 1.623 144 M HN 1.077 nan 8.290 nan 0.000 0.451 145 T N 0.084 114.503 114.554 -0.224 0.000 2.726 145 T HA 0.124 4.547 4.350 0.122 0.000 0.294 145 T C 0.687 175.346 174.700 -0.069 0.000 1.013 145 T CA -0.477 61.602 62.100 -0.035 0.000 0.996 145 T CB 0.534 69.396 68.868 -0.009 0.000 1.016 145 T HN 0.684 nan 8.240 nan 0.000 0.529 146 D N 0.391 120.781 120.400 -0.018 0.000 2.371 146 D HA 0.045 4.759 4.640 0.122 0.000 0.221 146 D C 1.732 178.013 176.300 -0.030 0.000 0.986 146 D CA 0.729 54.714 54.000 -0.025 0.000 0.899 146 D CB -0.045 40.750 40.800 -0.007 0.000 0.902 146 D HN 0.732 nan 8.370 nan 0.000 0.530 147 A N -0.155 122.645 122.820 -0.034 0.000 2.275 147 A HA 0.404 4.797 4.320 0.122 0.000 0.212 147 A C 1.647 179.206 177.584 -0.042 0.000 1.201 147 A CA 0.764 52.785 52.037 -0.027 0.000 0.843 147 A CB 0.207 19.200 19.000 -0.013 0.000 0.873 147 A HN 0.196 nan 8.150 nan 0.000 0.492 148 G N -0.314 108.434 108.800 -0.086 0.000 2.132 148 G HA2 -0.198 3.835 3.960 0.122 0.000 0.234 148 G HA3 -0.198 3.835 3.960 0.122 0.000 0.234 148 G C 0.351 175.168 174.900 -0.139 0.000 0.989 148 G CA 0.687 45.721 45.100 -0.111 0.000 0.676 148 G HN 1.445 nan 8.290 nan 0.000 0.522 149 T N -2.596 111.860 114.554 -0.163 0.000 2.925 149 T HA 0.651 5.075 4.350 0.122 0.000 0.285 149 T C -0.231 174.329 174.700 -0.233 0.000 1.021 149 T CA -0.842 61.204 62.100 -0.090 0.000 1.042 149 T CB 1.921 70.789 68.868 -0.001 0.000 1.037 149 T HN 0.369 nan 8.240 nan 0.000 0.481 150 W N 0.731 122.057 121.300 0.044 0.000 2.496 150 W HA 0.611 5.344 4.660 0.122 0.000 0.327 150 W C -0.154 176.416 176.519 0.084 0.000 1.086 150 W CA -0.020 57.358 57.345 0.055 0.000 1.222 150 W CB 1.476 31.035 29.460 0.165 0.000 1.304 150 W HN 0.824 nan 8.180 nan 0.000 0.547 151 D N 1.457 121.863 120.400 0.010 0.000 2.732 151 D HA 0.260 4.974 4.640 0.122 0.000 0.229 151 D C -1.537 174.598 176.300 -0.274 0.000 1.152 151 D CA -0.860 53.081 54.000 -0.099 0.000 0.854 151 D CB 1.615 42.181 40.800 -0.390 0.000 1.590 151 D HN 0.229 nan 8.370 nan 0.000 0.468 152 K N 2.026 122.258 120.400 -0.279 0.000 2.265 152 K HA 0.582 4.976 4.320 0.122 0.000 0.267 152 K C -1.436 175.100 176.600 -0.106 0.000 0.994 152 K CA -0.416 55.562 56.287 -0.514 0.000 0.860 152 K CB 1.492 33.400 32.500 -0.986 0.000 1.099 152 K HN 0.376 nan 8.250 nan 0.000 0.448 153 T N 2.102 116.647 114.554 -0.016 0.000 2.912 153 T HA 0.563 4.986 4.350 0.122 0.000 0.299 153 T C -1.028 173.680 174.700 0.013 0.000 1.052 153 T CA -0.499 61.658 62.100 0.094 0.000 0.996 153 T CB 1.280 70.317 68.868 0.281 0.000 1.070 153 T HN 0.708 nan 8.240 nan 0.000 0.465 154 A N 3.085 125.912 122.820 0.013 0.000 2.366 154 A HA 0.586 4.980 4.320 0.122 0.000 0.249 154 A C 0.639 178.214 177.584 -0.016 0.000 1.084 154 A CA -0.117 51.918 52.037 -0.003 0.000 0.794 154 A CB -0.007 18.992 19.000 -0.001 0.000 1.034 154 A HN 0.811 nan 8.150 nan 0.000 0.491 155 T N 0.829 115.363 114.554 -0.033 0.000 2.897 155 T HA 0.425 4.848 4.350 0.122 0.000 0.294 155 T C -0.292 174.217 174.700 -0.318 0.000 1.004 155 T CA 0.111 62.141 62.100 -0.117 0.000 1.106 155 T CB 0.127 68.986 68.868 -0.015 0.000 0.949 155 T HN 0.669 nan 8.240 nan 0.000 0.520 156 C N 2.998 121.919 119.300 -0.632 0.000 2.456 156 C HA 0.679 5.212 4.460 0.122 0.000 0.325 156 C C 0.065 174.535 174.990 -0.868 0.000 1.217 156 C CA -0.947 57.617 59.018 -0.758 0.000 1.687 156 C CB 0.942 28.164 27.740 -0.862 0.000 2.270 156 C HN 0.657 nan 8.230 nan 0.000 0.499 157 V N 3.494 123.088 119.914 -0.532 0.000 2.427 157 V HA 0.734 4.928 4.120 0.122 0.000 0.286 157 V C 0.255 176.362 176.094 0.023 0.000 1.034 157 V CA 0.052 62.169 62.300 -0.307 0.000 0.893 157 V CB 1.386 32.965 31.823 -0.407 0.000 0.982 157 V HN 1.089 nan 8.190 nan 0.000 0.452 158 S N 2.119 117.949 115.700 0.216 0.000 2.697 158 S HA 0.409 4.952 4.470 0.122 0.000 0.289 158 S C 0.764 175.654 174.600 0.484 0.000 1.149 158 S CA -0.569 57.847 58.200 0.360 0.000 0.850 158 S CB 1.462 64.927 63.200 0.443 0.000 1.151 158 S HN 0.768 nan 8.310 nan 0.000 0.491 159 H N 0.612 119.917 119.070 0.391 0.000 2.421 159 H HA 0.019 4.649 4.556 0.123 0.000 0.298 159 H C 2.039 177.851 175.328 0.807 0.000 1.087 159 H CA 1.713 58.077 56.048 0.527 0.000 1.330 159 H CB 0.021 29.924 29.762 0.235 0.000 1.388 159 H HN 0.702 nan 8.280 nan 0.000 0.526 160 R N 0.338 121.149 120.500 0.518 0.000 2.075 160 R HA 0.015 4.428 4.340 0.122 0.000 0.232 160 R C 0.373 176.684 176.300 0.018 0.000 1.126 160 R CA 1.118 57.411 56.100 0.321 0.000 0.963 160 R CB 0.238 30.576 30.300 0.063 0.000 0.858 160 R HN 0.420 nan 8.270 nan 0.000 0.435 161 G N -1.100 107.639 108.800 -0.101 0.000 2.322 161 G HA2 0.209 4.243 3.960 0.122 0.000 0.295 161 G HA3 0.209 4.243 3.960 0.122 0.000 0.295 161 G C -1.744 172.816 174.900 -0.568 0.000 1.369 161 G CA -0.971 43.539 45.100 -0.983 0.000 0.821 161 G HN 0.066 nan 8.290 nan 0.000 0.536 162 L N 1.436 122.148 121.223 -0.852 0.000 2.361 162 L HA 0.537 4.950 4.340 0.122 0.000 0.278 162 L C 0.038 176.396 176.870 -0.852 0.000 1.113 162 L CA -0.540 53.855 54.840 -0.742 0.000 0.849 162 L CB 0.152 41.711 42.059 -0.834 0.000 1.155 162 L HN 0.705 nan 8.230 nan 0.000 0.452 163 Y N 2.938 122.768 120.300 -0.784 0.000 2.638 163 Y HA 0.766 5.389 4.550 0.122 0.000 0.339 163 Y C -0.966 174.786 175.900 -0.248 0.000 1.084 163 Y CA -1.679 55.928 58.100 -0.822 0.000 1.068 163 Y CB 1.334 38.703 38.460 -1.819 0.000 1.294 163 Y HN 0.431 nan 8.280 nan 0.000 0.480 164 Y N -1.327 118.869 120.300 -0.174 0.000 2.562 164 Y HA 0.719 5.343 4.550 0.123 0.000 0.345 164 Y C -1.717 174.114 175.900 -0.115 0.000 1.045 164 Y CA -1.988 56.028 58.100 -0.140 0.000 1.028 164 Y CB 1.492 39.909 38.460 -0.072 0.000 1.297 164 Y HN 0.482 nan 8.280 nan 0.000 0.463 165 V N 2.789 122.671 119.914 -0.055 0.000 2.276 165 V HA 0.171 4.364 4.120 0.122 0.000 0.249 165 V C 0.154 176.114 176.094 -0.223 0.000 1.160 165 V CA -0.544 61.687 62.300 -0.115 0.000 1.042 165 V CB -0.364 31.473 31.823 0.024 0.000 1.224 165 V HN 0.711 nan 8.190 nan 0.000 0.496 166 K N 4.175 124.298 120.400 -0.461 0.000 2.310 166 K HA 0.175 4.568 4.320 0.122 0.000 0.290 166 K C 0.520 177.076 176.600 -0.073 0.000 1.077 166 K CA -0.082 55.873 56.287 -0.553 0.000 0.922 166 K CB 0.045 32.204 32.500 -0.569 0.000 1.057 166 K HN 0.733 nan 8.250 nan 0.000 0.479 167 E N 2.852 123.141 120.200 0.149 0.000 2.360 167 E HA -0.247 4.176 4.350 0.122 0.000 0.238 167 E C 0.315 177.014 176.600 0.164 0.000 1.186 167 E CA 0.573 57.111 56.400 0.231 0.000 0.719 167 E CB -1.520 28.297 29.700 0.195 0.000 1.236 167 E HN 1.173 nan 8.360 nan 0.000 0.386 168 G N -0.009 108.879 108.800 0.147 0.000 2.176 168 G HA2 -0.340 3.693 3.960 0.122 0.000 0.252 168 G HA3 -0.340 3.693 3.960 0.122 0.000 0.252 168 G C -0.496 174.497 174.900 0.155 0.000 1.024 168 G CA 0.715 45.890 45.100 0.126 0.000 0.755 168 G HN 0.600 nan 8.290 nan 0.000 0.507 169 Y N -0.035 120.240 120.300 -0.042 0.000 2.399 169 Y HA 0.571 5.194 4.550 0.122 0.000 0.327 169 Y C -0.616 175.205 175.900 -0.130 0.000 1.111 169 Y CA -1.611 56.449 58.100 -0.067 0.000 1.047 169 Y CB 0.919 39.346 38.460 -0.055 0.000 1.259 169 Y HN 0.056 nan 8.280 nan 0.000 0.434 170 N N 3.691 121.973 118.700 -0.698 0.000 2.447 170 N HA 0.235 5.049 4.740 0.122 0.000 0.263 170 N C -0.945 174.096 175.510 -0.782 0.000 1.226 170 N CA 0.492 53.156 53.050 -0.644 0.000 0.906 170 N CB 0.967 39.124 38.487 -0.550 0.000 1.060 170 N HN 0.632 nan 8.380 nan 0.000 0.468 171 T N 2.318 116.475 114.554 -0.662 0.000 2.848 171 T HA 0.462 4.885 4.350 0.122 0.000 0.285 171 T C -0.684 173.788 174.700 -0.380 0.000 0.995 171 T CA -0.421 61.373 62.100 -0.509 0.000 0.970 171 T CB 0.455 68.898 68.868 -0.708 0.000 0.976 171 T HN 0.139 nan 8.240 nan 0.000 0.441 172 F N 3.232 123.053 119.950 -0.216 0.000 2.411 172 F HA 0.343 4.943 4.527 0.122 0.000 0.352 172 F C 0.854 176.623 175.800 -0.052 0.000 1.123 172 F CA -1.237 56.669 58.000 -0.157 0.000 1.044 172 F CB 0.849 39.711 39.000 -0.230 0.000 1.135 172 F HN 0.736 nan 8.300 nan 0.000 0.461 173 Y N 1.148 121.516 120.300 0.113 0.000 2.509 173 Y HA 0.458 5.081 4.550 0.123 0.000 0.270 173 Y C 0.106 176.014 175.900 0.013 0.000 1.103 173 Y CA -0.082 58.069 58.100 0.086 0.000 1.278 173 Y CB 0.224 38.760 38.460 0.127 0.000 1.087 173 Y HN 0.119 nan 8.280 nan 0.000 0.542 174 I N 2.716 123.082 120.570 -0.340 0.000 2.418 174 I HA 0.266 4.509 4.170 0.122 0.000 0.287 174 I C -0.976 174.892 176.117 -0.414 0.000 1.008 174 I CA -1.347 59.751 61.300 -0.336 0.000 1.104 174 I CB 1.506 39.229 38.000 -0.461 0.000 1.264 174 I HN 0.229 nan 8.210 nan 0.000 0.438 175 E N 5.946 125.978 120.200 -0.280 0.000 2.081 175 E HA 0.283 4.707 4.350 0.122 0.000 0.281 175 E C 0.420 176.853 176.600 -0.279 0.000 0.986 175 E CA -0.236 55.991 56.400 -0.288 0.000 0.796 175 E CB 1.074 30.661 29.700 -0.188 0.000 1.085 175 E HN 0.430 nan 8.360 nan 0.000 0.398 176 F N 1.974 121.681 119.950 -0.405 0.000 2.293 176 F HA -0.165 4.435 4.527 0.122 0.000 0.300 176 F C 2.335 177.595 175.800 -0.900 0.000 1.086 176 F CA 0.308 57.872 58.000 -0.726 0.000 1.375 176 F CB 0.137 38.513 39.000 -1.040 0.000 1.045 176 F HN 0.351 nan 8.300 nan 0.000 0.516 177 K N 1.294 121.422 120.400 -0.454 0.000 2.057 177 K HA -0.165 4.228 4.320 0.122 0.000 0.207 177 K C 2.106 178.604 176.600 -0.171 0.000 1.049 177 K CA 1.897 58.025 56.287 -0.264 0.000 0.931 177 K CB -0.508 31.991 32.500 -0.003 0.000 0.714 177 K HN 0.167 nan 8.250 nan 0.000 0.440 178 S N -0.072 115.536 115.700 -0.155 0.000 2.428 178 S HA -0.032 4.512 4.470 0.122 0.000 0.230 178 S C 1.622 176.127 174.600 -0.158 0.000 1.014 178 S CA 0.574 58.696 58.200 -0.130 0.000 0.957 178 S CB -0.234 62.903 63.200 -0.105 0.000 0.784 178 S HN 0.239 nan 8.310 nan 0.000 0.499 179 E N 0.732 120.846 120.200 -0.143 0.000 2.152 179 E HA -0.032 4.392 4.350 0.122 0.000 0.192 179 E C 2.229 178.605 176.600 -0.373 0.000 0.983 179 E CA 0.670 57.013 56.400 -0.096 0.000 0.818 179 E CB -0.786 29.008 29.700 0.158 0.000 0.758 179 E HN 0.619 nan 8.360 nan 0.000 0.467 180 C N 1.121 120.213 119.300 -0.346 0.000 2.422 180 C HA -0.085 4.448 4.460 0.122 0.000 0.279 180 C C 2.532 177.348 174.990 -0.290 0.000 1.305 180 C CA 0.852 59.646 59.018 -0.373 0.000 1.757 180 C CB -0.654 27.086 27.740 0.001 0.000 1.962 180 C HN 0.438 nan 8.230 nan 0.000 0.499 181 E N -0.278 119.793 120.200 -0.215 0.000 2.347 181 E HA -0.155 4.268 4.350 0.122 0.000 0.196 181 E C 2.107 178.560 176.600 -0.244 0.000 1.008 181 E CA 0.719 57.020 56.400 -0.165 0.000 0.852 181 E CB 0.021 29.652 29.700 -0.115 0.000 0.783 181 E HN 0.628 nan 8.360 nan 0.000 0.505 182 K N -1.290 118.874 120.400 -0.393 0.000 2.276 182 K HA 0.008 4.401 4.320 0.122 0.000 0.198 182 K C 0.857 177.049 176.600 -0.680 0.000 1.052 182 K CA 0.499 56.447 56.287 -0.564 0.000 0.984 182 K CB 0.339 32.389 32.500 -0.750 0.000 0.836 182 K HN 0.122 nan 8.250 nan 0.000 0.490 183 Y N -1.925 118.131 120.300 -0.406 0.000 2.589 183 Y HA 0.285 4.908 4.550 0.122 0.000 0.271 183 Y C 1.785 177.490 175.900 -0.325 0.000 1.107 183 Y CA -0.105 57.762 58.100 -0.388 0.000 1.273 183 Y CB 0.884 39.056 38.460 -0.480 0.000 1.266 183 Y HN 0.088 nan 8.280 nan 0.000 0.504 184 G N -0.679 107.934 108.800 -0.312 0.000 2.651 184 G HA2 0.039 4.072 3.960 0.122 0.000 0.226 184 G HA3 0.039 4.072 3.960 0.122 0.000 0.226 184 G C 0.043 174.958 174.900 0.025 0.000 1.542 184 G CA 0.311 45.398 45.100 -0.021 0.000 0.868 184 G HN 0.189 nan 8.290 nan 0.000 0.588 185 N N 0.190 118.908 118.700 0.030 0.000 2.932 185 N HA -0.148 4.665 4.740 0.122 0.000 0.247 185 N C 0.677 176.236 175.510 0.082 0.000 1.101 185 N CA 1.087 54.162 53.050 0.042 0.000 0.672 185 N CB -1.355 37.134 38.487 0.003 0.000 0.985 185 N HN 0.652 nan 8.380 nan 0.000 0.561 186 T N -4.341 110.292 114.554 0.131 0.000 3.087 186 T HA 0.439 4.862 4.350 0.122 0.000 0.283 186 T C 1.215 176.001 174.700 0.143 0.000 0.956 186 T CA 1.031 63.203 62.100 0.121 0.000 0.894 186 T CB 0.788 69.728 68.868 0.119 0.000 1.160 186 T HN 0.822 nan 8.240 nan 0.000 0.532 187 G N 1.838 110.763 108.800 0.210 0.000 2.179 187 G HA2 -0.207 3.826 3.960 0.122 0.000 0.260 187 G HA3 -0.207 3.826 3.960 0.122 0.000 0.260 187 G C 0.154 175.224 174.900 0.283 0.000 0.977 187 G CA 0.377 45.634 45.100 0.262 0.000 0.641 187 G HN 1.303 nan 8.290 nan 0.000 0.533 188 T N -1.941 112.788 114.554 0.292 0.000 2.863 188 T HA 0.713 5.137 4.350 0.122 0.000 0.285 188 T C -0.554 174.391 174.700 0.409 0.000 1.009 188 T CA -0.207 61.989 62.100 0.160 0.000 0.989 188 T CB 2.335 71.243 68.868 0.067 0.000 1.004 188 T HN 1.572 nan 8.240 nan 0.000 0.455 189 W N 0.433 121.860 121.300 0.212 0.000 3.137 189 W HA 0.788 5.522 4.660 0.123 0.000 0.324 189 W C -1.430 175.160 176.519 0.118 0.000 1.253 189 W CA -1.019 56.385 57.345 0.099 0.000 1.183 189 W CB 1.144 30.583 29.460 -0.034 0.000 1.424 189 W HN 0.887 nan 8.180 nan 0.000 0.566 190 E N 1.238 121.603 120.200 0.275 0.000 2.212 190 E HA 0.606 5.029 4.350 0.122 0.000 0.268 190 E C -1.575 175.223 176.600 0.330 0.000 0.902 190 E CA -1.024 55.543 56.400 0.277 0.000 0.779 190 E CB 2.305 32.172 29.700 0.278 0.000 1.172 190 E HN 0.449 nan 8.360 nan 0.000 0.409 191 V N 4.465 124.565 119.914 0.311 0.000 2.384 191 V HA 0.252 4.445 4.120 0.122 0.000 0.287 191 V C -0.480 175.778 176.094 0.274 0.000 1.020 191 V CA -0.608 61.846 62.300 0.256 0.000 0.850 191 V CB 1.285 33.269 31.823 0.269 0.000 0.987 191 V HN 0.683 nan 8.190 nan 0.000 0.436 192 H N 5.340 124.514 119.070 0.172 0.000 2.697 192 H HA 0.290 4.919 4.556 0.122 0.000 0.270 192 H C -1.178 174.274 175.328 0.207 0.000 1.188 192 H CA -0.228 55.930 56.048 0.184 0.000 1.322 192 H CB 1.286 31.186 29.762 0.230 0.000 1.405 192 H HN 0.662 nan 8.280 nan 0.000 0.502 193 F N 3.107 123.122 119.950 0.108 0.000 2.332 193 F HA 0.394 4.994 4.527 0.122 0.000 0.368 193 F C 0.975 176.803 175.800 0.047 0.000 1.110 193 F CA 0.451 58.495 58.000 0.075 0.000 1.087 193 F CB 0.338 39.379 39.000 0.068 0.000 1.235 193 F HN 0.774 nan 8.300 nan 0.000 0.470 194 G N 5.633 114.204 108.800 -0.382 0.000 2.565 194 G HA2 -0.398 3.635 3.960 0.122 0.000 0.295 194 G HA3 -0.398 3.635 3.960 0.122 0.000 0.295 194 G C 0.043 174.863 174.900 -0.133 0.000 1.165 194 G CA 0.681 45.568 45.100 -0.354 0.000 0.977 194 G HN 0.754 nan 8.290 nan 0.000 0.546 195 N N 0.647 119.267 118.700 -0.133 0.000 2.545 195 N HA 0.275 5.088 4.740 0.122 0.000 0.283 195 N C -0.069 175.395 175.510 -0.076 0.000 1.596 195 N CA -0.073 52.935 53.050 -0.070 0.000 0.862 195 N CB 0.370 38.833 38.487 -0.040 0.000 1.422 195 N HN 0.389 nan 8.380 nan 0.000 0.489 196 N N -0.091 118.564 118.700 -0.075 0.000 2.378 196 N HA 0.116 4.929 4.740 0.122 0.000 0.243 196 N C -0.012 175.478 175.510 -0.034 0.000 1.137 196 N CA -0.214 52.814 53.050 -0.038 0.000 0.862 196 N CB 0.711 39.195 38.487 -0.004 0.000 1.116 196 N HN -0.028 nan 8.380 nan 0.000 0.499 197 V N 0.000 119.850 119.914 -0.106 0.000 2.409 197 V HA 0.000 4.193 4.120 0.122 0.000 0.244 197 V CA 0.000 62.189 62.300 -0.184 0.000 1.235 197 V CB 0.000 31.546 31.823 -0.462 0.000 1.184 197 V HN 0.000 nan 8.190 nan 0.000 0.556