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 3o2q_1_E DATA FIRST_RESID 3 DATA SEQUENCE SSPLRVAVVS SSNQNRSMEA HNILSKRGFS VRSFGTGTHV KLPGPAPDKP DATA SEQUENCE NVYDFKTTYD QMYNDLLRKD KELYTQNGIL HMLDRNKRIK PRPERFQNCK DATA SEQUENCE DLFDLILTCE ERVYDQVVED LNSREQETCQ PVHVVNVDIQ DNHEEATLGA DATA SEQUENCE FLICELCQCI QHTEDMENEI DELLQEFEEK SGRTFLHTVC FY 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.583 174.600 -0.028 0.000 1.055 3 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 3 S CB 0.000 63.203 63.200 0.004 0.000 0.593 4 S N 2.929 118.603 115.700 -0.043 0.000 2.645 4 S HA 0.310 4.781 4.470 0.001 0.000 0.168 4 S C -3.025 171.568 174.600 -0.013 0.000 0.988 4 S CA -0.565 57.622 58.200 -0.022 0.000 1.132 4 S CB 0.976 64.165 63.200 -0.018 0.000 1.691 4 S HN 0.399 nan 8.310 nan 0.000 0.457 5 P HA 0.012 nan 4.420 nan 0.000 0.248 5 P C -0.307 177.017 177.300 0.039 0.000 1.254 5 P CA -0.335 62.756 63.100 -0.015 0.000 1.252 5 P CB -0.222 31.463 31.700 -0.026 0.000 1.465 6 L N 4.493 125.768 121.223 0.086 0.000 2.477 6 L HA 0.049 4.390 4.340 0.001 0.000 0.272 6 L C 1.205 178.178 176.870 0.172 0.000 1.157 6 L CA 0.418 55.336 54.840 0.130 0.000 0.889 6 L CB -0.151 42.002 42.059 0.157 0.000 1.158 6 L HN 0.196 nan 8.230 nan 0.000 0.473 7 R N 3.951 124.551 120.500 0.167 0.000 2.242 7 R HA 0.401 4.742 4.340 0.001 0.000 0.334 7 R C -0.896 175.601 176.300 0.328 0.000 1.071 7 R CA -0.486 55.757 56.100 0.238 0.000 0.922 7 R CB 0.642 31.059 30.300 0.195 0.000 1.023 7 R HN 0.355 nan 8.270 nan 0.000 0.458 8 V N 1.977 122.040 119.914 0.248 0.000 2.667 8 V HA 0.656 4.777 4.120 0.001 0.000 0.308 8 V C 0.023 176.032 176.094 -0.141 0.000 1.048 8 V CA -0.909 61.431 62.300 0.068 0.000 0.928 8 V CB 1.846 33.624 31.823 -0.075 0.000 1.004 8 V HN 0.859 nan 8.190 nan 0.000 0.444 9 A N 3.378 125.960 122.820 -0.397 0.000 2.365 9 A HA 0.889 5.210 4.320 0.001 0.000 0.318 9 A C -1.051 176.407 177.584 -0.209 0.000 1.091 9 A CA -0.575 51.151 52.037 -0.518 0.000 0.763 9 A CB 1.779 20.236 19.000 -0.905 0.000 1.248 9 A HN 0.653 nan 8.150 nan 0.000 0.442 10 V N 2.321 122.158 119.914 -0.130 0.000 2.540 10 V HA 0.548 4.669 4.120 0.001 0.000 0.302 10 V C -0.608 175.514 176.094 0.046 0.000 1.035 10 V CA -0.459 61.809 62.300 -0.054 0.000 0.873 10 V CB 1.663 33.440 31.823 -0.076 0.000 0.992 10 V HN 0.688 nan 8.190 nan 0.000 0.428 11 V N 4.048 123.994 119.914 0.054 0.000 2.487 11 V HA 0.706 4.827 4.120 0.001 0.000 0.298 11 V C 0.178 176.313 176.094 0.069 0.000 1.028 11 V CA -0.265 62.095 62.300 0.100 0.000 0.860 11 V CB 1.653 33.473 31.823 -0.004 0.000 0.991 11 V HN 1.012 nan 8.190 nan 0.000 0.427 12 S N 2.834 118.600 115.700 0.109 0.000 2.788 12 S HA 0.519 4.990 4.470 0.001 0.000 0.291 12 S C 1.213 175.886 174.600 0.122 0.000 1.061 12 S CA 0.199 58.456 58.200 0.094 0.000 0.923 12 S CB 1.419 64.676 63.200 0.095 0.000 1.339 12 S HN 0.894 nan 8.310 nan 0.000 0.591 13 S N 0.035 115.811 115.700 0.126 0.000 2.452 13 S HA 0.136 4.606 4.470 0.001 0.000 0.225 13 S C 1.608 176.351 174.600 0.238 0.000 1.057 13 S CA 0.749 59.040 58.200 0.152 0.000 0.949 13 S CB -0.819 62.449 63.200 0.113 0.000 0.836 13 S HN 0.516 nan 8.310 nan 0.000 0.518 14 S N 1.517 117.339 115.700 0.203 0.000 2.535 14 S HA 0.285 4.756 4.470 0.001 0.000 0.214 14 S C 0.398 175.135 174.600 0.228 0.000 0.980 14 S CA 0.231 58.552 58.200 0.201 0.000 0.907 14 S CB -0.500 62.758 63.200 0.098 0.000 0.790 14 S HN 0.650 nan 8.310 nan 0.000 0.510 15 N N 1.065 119.917 118.700 0.253 0.000 2.758 15 N HA -0.148 4.592 4.740 0.001 0.000 0.248 15 N C 0.494 176.137 175.510 0.221 0.000 1.076 15 N CA 0.611 53.816 53.050 0.257 0.000 0.696 15 N CB -0.981 37.734 38.487 0.380 0.000 0.979 15 N HN 0.346 nan 8.380 nan 0.000 0.550 16 Q N -1.021 118.870 119.800 0.152 0.000 2.534 16 Q HA 0.245 4.585 4.340 0.001 0.000 0.252 16 Q C 1.393 177.430 176.000 0.061 0.000 0.850 16 Q CA 0.356 56.228 55.803 0.115 0.000 0.974 16 Q CB 0.045 28.853 28.738 0.116 0.000 1.205 16 Q HN 0.654 nan 8.270 nan 0.000 0.593 17 N N 0.214 118.960 118.700 0.076 0.000 3.048 17 N HA 0.044 4.785 4.740 0.001 0.000 0.225 17 N C 1.593 177.138 175.510 0.059 0.000 1.103 17 N CA -0.137 52.961 53.050 0.080 0.000 1.182 17 N CB 0.633 39.166 38.487 0.078 0.000 1.553 17 N HN -0.100 nan 8.380 nan 0.000 0.584 18 R N 0.948 121.480 120.500 0.053 0.000 2.083 18 R HA -0.081 4.259 4.340 0.001 0.000 0.237 18 R C 2.520 178.838 176.300 0.030 0.000 1.137 18 R CA 2.146 58.269 56.100 0.038 0.000 0.951 18 R CB -0.409 29.913 30.300 0.036 0.000 0.851 18 R HN 0.395 nan 8.270 nan 0.000 0.434 19 S N 0.240 115.970 115.700 0.050 0.000 2.402 19 S HA -0.083 4.388 4.470 0.001 0.000 0.229 19 S C 1.976 176.608 174.600 0.053 0.000 1.021 19 S CA 0.946 59.177 58.200 0.052 0.000 0.974 19 S CB -0.024 63.228 63.200 0.087 0.000 0.800 19 S HN 0.098 nan 8.310 nan 0.000 0.484 20 M N 1.138 120.760 119.600 0.037 0.000 2.288 20 M HA 0.188 4.669 4.480 0.001 0.000 0.266 20 M C 2.269 178.553 176.300 -0.026 0.000 1.072 20 M CA 1.286 56.582 55.300 -0.007 0.000 1.132 20 M CB -1.188 31.362 32.600 -0.083 0.000 1.386 20 M HN 0.418 nan 8.290 nan 0.000 0.432 21 E N 0.746 120.931 120.200 -0.026 0.000 2.106 21 E HA -0.054 4.297 4.350 0.001 0.000 0.192 21 E C 1.927 178.471 176.600 -0.092 0.000 0.984 21 E CA 1.683 58.047 56.400 -0.060 0.000 0.806 21 E CB -0.050 29.625 29.700 -0.042 0.000 0.750 21 E HN 0.369 nan 8.360 nan 0.000 0.458 22 A N -0.564 122.219 122.820 -0.062 0.000 1.897 22 A HA -0.176 4.145 4.320 0.001 0.000 0.215 22 A C 2.100 179.660 177.584 -0.039 0.000 1.181 22 A CA 1.735 53.718 52.037 -0.089 0.000 0.620 22 A CB -0.967 17.987 19.000 -0.077 0.000 0.821 22 A HN 0.562 nan 8.150 nan 0.000 0.443 23 H N -0.116 118.895 119.070 -0.099 0.000 2.289 23 H HA -0.185 4.372 4.556 0.001 0.000 0.296 23 H C 2.285 177.572 175.328 -0.069 0.000 1.091 23 H CA 1.804 57.802 56.048 -0.083 0.000 1.274 23 H CB -0.109 29.604 29.762 -0.082 0.000 1.364 23 H HN 0.631 nan 8.280 nan 0.000 0.490 24 N N -0.100 118.660 118.700 0.101 0.000 2.084 24 N HA -0.158 4.583 4.740 0.001 0.000 0.190 24 N C 1.750 177.269 175.510 0.014 0.000 1.030 24 N CA 1.335 54.400 53.050 0.023 0.000 0.849 24 N CB 0.135 38.589 38.487 -0.056 0.000 1.012 24 N HN 0.269 nan 8.380 nan 0.000 0.423 25 I N 1.835 122.367 120.570 -0.063 0.000 2.113 25 I HA -0.247 3.924 4.170 0.001 0.000 0.238 25 I C 2.461 178.600 176.117 0.037 0.000 1.070 25 I CA 1.010 62.260 61.300 -0.083 0.000 1.332 25 I CB -1.475 36.334 38.000 -0.318 0.000 1.044 25 I HN 0.234 nan 8.210 nan 0.000 0.402 26 L N 0.034 121.266 121.223 0.015 0.000 2.083 26 L HA -0.214 4.126 4.340 0.001 0.000 0.209 26 L C 2.781 179.795 176.870 0.239 0.000 1.083 26 L CA 1.450 56.348 54.840 0.097 0.000 0.752 26 L CB -0.571 41.403 42.059 -0.141 0.000 0.899 26 L HN 0.263 nan 8.230 nan 0.000 0.433 27 S N -0.345 115.448 115.700 0.155 0.000 2.356 27 S HA -0.150 4.320 4.470 0.001 0.000 0.223 27 S C 2.072 176.750 174.600 0.130 0.000 1.032 27 S CA 1.144 59.440 58.200 0.160 0.000 1.005 27 S CB 0.012 63.337 63.200 0.208 0.000 0.867 27 S HN 0.217 nan 8.310 nan 0.000 0.449 28 K N 1.250 121.717 120.400 0.112 0.000 2.211 28 K HA 0.089 4.410 4.320 0.001 0.000 0.203 28 K C 1.404 178.062 176.600 0.097 0.000 1.050 28 K CA 0.695 57.035 56.287 0.088 0.000 0.945 28 K CB -0.250 32.296 32.500 0.077 0.000 0.732 28 K HN 0.437 nan 8.250 nan 0.000 0.451 29 R N -0.012 120.574 120.500 0.144 0.000 2.480 29 R HA 0.183 4.523 4.340 0.001 0.000 0.277 29 R C 0.653 176.959 176.300 0.010 0.000 1.008 29 R CA 0.494 56.669 56.100 0.125 0.000 1.090 29 R CB 0.000 30.433 30.300 0.221 0.000 1.234 29 R HN 0.266 nan 8.270 nan 0.000 0.549 30 G N 1.063 109.862 108.800 -0.000 0.000 2.157 30 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 30 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 30 G C -0.050 174.730 174.900 -0.200 0.000 0.979 30 G CA -0.343 44.688 45.100 -0.115 0.000 0.650 30 G HN 0.281 nan 8.290 nan 0.000 0.529 31 F N 1.506 121.456 119.950 -0.000 0.000 2.418 31 F HA 0.564 5.091 4.527 0.001 0.000 0.341 31 F C 1.253 177.049 175.800 -0.007 0.000 1.120 31 F CA 0.242 58.236 58.000 -0.010 0.000 1.232 31 F CB 1.478 40.465 39.000 -0.022 0.000 1.175 31 F HN 0.066 nan 8.300 nan 0.000 0.569 32 S N 2.910 118.727 115.700 0.195 0.000 2.448 32 S HA 0.504 4.975 4.470 0.001 0.000 0.279 32 S C -0.850 173.833 174.600 0.137 0.000 1.195 32 S CA -0.481 57.800 58.200 0.135 0.000 1.051 32 S CB 0.238 63.504 63.200 0.110 0.000 0.948 32 S HN 0.592 nan 8.310 nan 0.000 0.493 33 V N 6.526 126.463 119.914 0.039 0.000 2.932 33 V HA 0.711 4.832 4.120 0.001 0.000 0.307 33 V C -1.451 174.470 176.094 -0.289 0.000 1.147 33 V CA -0.744 61.483 62.300 -0.123 0.000 0.951 33 V CB 2.120 33.801 31.823 -0.236 0.000 1.031 33 V HN 0.969 nan 8.190 nan 0.000 0.426 34 R N 3.242 123.573 120.500 -0.281 0.000 2.888 34 R HA 0.818 5.158 4.340 0.001 0.000 0.266 34 R C -0.920 175.072 176.300 -0.513 0.000 1.020 34 R CA -0.480 55.409 56.100 -0.352 0.000 0.963 34 R CB 2.205 32.457 30.300 -0.079 0.000 1.197 34 R HN 0.918 nan 8.270 nan 0.000 0.481 35 S N 0.288 115.653 115.700 -0.559 0.000 2.570 35 S HA 0.853 5.323 4.470 0.001 0.000 0.286 35 S C -0.931 173.253 174.600 -0.693 0.000 1.099 35 S CA -0.700 57.272 58.200 -0.381 0.000 0.913 35 S CB 1.556 64.790 63.200 0.057 0.000 1.085 35 S HN 0.394 nan 8.310 nan 0.000 0.480 36 F N -0.629 119.415 119.950 0.157 0.000 2.686 36 F HA 0.784 5.312 4.527 0.001 0.000 0.311 36 F C 0.516 176.435 175.800 0.197 0.000 1.128 36 F CA -0.549 57.567 58.000 0.195 0.000 0.946 36 F CB 1.996 41.148 39.000 0.253 0.000 1.336 36 F HN 1.018 nan 8.300 nan 0.000 0.457 37 G N -0.786 108.288 108.800 0.457 0.000 2.453 37 G HA2 0.529 4.490 3.960 0.001 0.000 0.323 37 G HA3 0.529 4.490 3.960 0.001 0.000 0.323 37 G C -0.069 174.968 174.900 0.228 0.000 1.198 37 G CA -0.421 44.903 45.100 0.373 0.000 0.959 37 G HN 0.751 nan 8.290 nan 0.000 0.482 38 T N -1.390 113.260 114.554 0.159 0.000 3.054 38 T HA 0.338 4.689 4.350 0.001 0.000 0.255 38 T C 1.264 176.011 174.700 0.078 0.000 1.035 38 T CA 0.421 62.561 62.100 0.065 0.000 0.941 38 T CB 0.406 69.268 68.868 -0.009 0.000 1.026 38 T HN 0.759 nan 8.240 nan 0.000 0.533 39 G N 0.816 109.725 108.800 0.182 0.000 2.684 39 G HA2 0.344 4.305 3.960 0.001 0.000 0.255 39 G HA3 0.344 4.305 3.960 0.001 0.000 0.255 39 G C 0.743 175.759 174.900 0.195 0.000 1.219 39 G CA -0.067 45.153 45.100 0.200 0.000 0.901 39 G HN 0.189 nan 8.290 nan 0.000 0.548 40 T N -0.228 114.399 114.554 0.123 0.000 2.978 40 T HA 0.103 4.454 4.350 0.001 0.000 0.262 40 T C 0.522 175.113 174.700 -0.182 0.000 1.063 40 T CA 0.906 62.965 62.100 -0.068 0.000 1.140 40 T CB -0.153 68.640 68.868 -0.124 0.000 0.886 40 T HN 0.491 nan 8.240 nan 0.000 0.470 41 H N -0.876 118.385 119.070 0.319 0.000 2.949 41 H HA 0.474 5.030 4.556 0.001 0.000 0.356 41 H C -0.932 174.400 175.328 0.007 0.000 1.212 41 H CA -0.774 55.392 56.048 0.198 0.000 1.136 41 H CB 1.368 31.184 29.762 0.090 0.000 1.869 41 H HN -0.147 nan 8.280 nan 0.000 0.556 42 V N 2.253 122.088 119.914 -0.132 0.000 2.461 42 V HA 0.164 4.285 4.120 0.001 0.000 0.275 42 V C 0.092 176.215 176.094 0.049 0.000 1.047 42 V CA -0.111 62.066 62.300 -0.205 0.000 0.955 42 V CB 0.496 32.110 31.823 -0.349 0.000 0.988 42 V HN 0.480 nan 8.190 nan 0.000 0.471 43 K N 5.425 125.864 120.400 0.065 0.000 2.413 43 K HA 0.626 4.946 4.320 0.001 0.000 0.257 43 K C -1.577 175.076 176.600 0.089 0.000 0.946 43 K CA -0.821 55.515 56.287 0.081 0.000 0.823 43 K CB 2.090 34.634 32.500 0.073 0.000 1.109 43 K HN 0.285 nan 8.250 nan 0.000 0.427 44 L N 4.295 125.583 121.223 0.108 0.000 2.346 44 L HA 0.492 4.832 4.340 0.001 0.000 0.276 44 L C -2.343 174.595 176.870 0.112 0.000 1.006 44 L CA -2.439 52.470 54.840 0.115 0.000 0.817 44 L CB 1.318 43.462 42.059 0.142 0.000 1.272 44 L HN 0.459 nan 8.230 nan 0.000 0.421 45 P HA 0.222 nan 4.420 nan 0.000 0.267 45 P C -0.320 177.107 177.300 0.212 0.000 1.200 45 P CA -0.024 63.152 63.100 0.126 0.000 0.772 45 P CB 0.895 32.659 31.700 0.107 0.000 0.855 46 G N 1.694 110.591 108.800 0.161 0.000 3.122 46 G HA2 0.470 4.431 3.960 0.001 0.000 0.180 46 G HA3 0.470 4.431 3.960 0.001 0.000 0.180 46 G C -1.958 172.984 174.900 0.069 0.000 1.279 46 G CA -0.824 44.395 45.100 0.198 0.000 0.987 46 G HN 0.246 nan 8.290 nan 0.000 0.589 47 P HA 0.286 nan 4.420 nan 0.000 0.241 47 P C 0.020 177.307 177.300 -0.022 0.000 1.191 47 P CA 0.907 63.982 63.100 -0.042 0.000 0.771 47 P CB 0.529 32.205 31.700 -0.040 0.000 0.929 48 A N -0.157 122.663 122.820 0.001 0.000 2.606 48 A HA 0.582 4.903 4.320 0.001 0.000 0.293 48 A C -2.493 175.097 177.584 0.010 0.000 1.082 48 A CA -1.149 50.888 52.037 0.000 0.000 0.685 48 A CB 0.750 19.749 19.000 -0.001 0.000 1.284 48 A HN -0.286 nan 8.150 nan 0.000 0.408 49 P HA 0.017 nan 4.420 nan 0.000 0.233 49 P C 0.123 177.430 177.300 0.011 0.000 1.167 49 P CA 1.323 64.430 63.100 0.011 0.000 0.770 49 P CB 0.149 31.852 31.700 0.006 0.000 0.837 50 D N -1.484 118.920 120.400 0.007 0.000 2.462 50 D HA 0.057 4.697 4.640 0.001 0.000 0.221 50 D C 0.271 176.572 176.300 0.002 0.000 1.173 50 D CA -0.092 53.911 54.000 0.004 0.000 0.831 50 D CB -0.146 40.654 40.800 0.001 0.000 1.001 50 D HN 0.046 nan 8.370 nan 0.000 0.499 51 K N 1.778 122.183 120.400 0.008 0.000 2.961 51 K HA 0.272 4.593 4.320 0.001 0.000 0.187 51 K C -2.605 174.007 176.600 0.019 0.000 1.110 51 K CA -1.455 54.836 56.287 0.007 0.000 0.968 51 K CB 1.609 34.115 32.500 0.010 0.000 1.287 51 K HN 0.118 nan 8.250 nan 0.000 0.578 52 P HA 0.041 nan 4.420 nan 0.000 0.274 52 P C -0.851 176.436 177.300 -0.020 0.000 1.231 52 P CA -0.338 62.773 63.100 0.018 0.000 0.790 52 P CB 0.683 32.390 31.700 0.011 0.000 0.951 53 N N 0.699 119.393 118.700 -0.010 0.000 2.434 53 N HA 0.299 5.040 4.740 0.001 0.000 0.272 53 N C -0.803 174.592 175.510 -0.191 0.000 1.040 53 N CA -0.268 52.710 53.050 -0.120 0.000 0.956 53 N CB 1.284 39.771 38.487 0.000 0.000 1.108 53 N HN 0.149 nan 8.380 nan 0.000 0.481 54 V N 3.509 123.129 119.914 -0.490 0.000 2.525 54 V HA 0.431 4.552 4.120 0.001 0.000 0.299 54 V C -1.223 174.506 176.094 -0.608 0.000 1.034 54 V CA -0.686 61.402 62.300 -0.353 0.000 0.863 54 V CB 0.742 32.411 31.823 -0.256 0.000 0.999 54 V HN 0.516 nan 8.190 nan 0.000 0.423 55 Y N 1.047 121.304 120.300 -0.072 0.000 2.545 55 Y HA 0.448 4.998 4.550 0.001 0.000 0.348 55 Y C 0.245 176.148 175.900 0.004 0.000 1.002 55 Y CA -1.025 57.037 58.100 -0.063 0.000 1.039 55 Y CB 1.314 39.715 38.460 -0.100 0.000 1.271 55 Y HN 0.594 nan 8.280 nan 0.000 0.467 56 D N 0.772 121.309 120.400 0.228 0.000 2.423 56 D HA -0.036 4.604 4.640 0.001 0.000 0.238 56 D C 0.568 176.967 176.300 0.164 0.000 1.142 56 D CA 0.465 54.632 54.000 0.280 0.000 0.884 56 D CB 0.689 41.618 40.800 0.215 0.000 1.199 56 D HN 0.559 nan 8.370 nan 0.000 0.438 57 F N 1.897 121.913 119.950 0.110 0.000 2.408 57 F HA -0.107 4.421 4.527 0.001 0.000 0.300 57 F C 2.352 178.151 175.800 -0.001 0.000 1.090 57 F CA 0.849 58.874 58.000 0.042 0.000 1.427 57 F CB 0.070 39.092 39.000 0.036 0.000 1.070 57 F HN 0.349 nan 8.300 nan 0.000 0.549 58 K N -0.461 120.042 120.400 0.172 0.000 2.209 58 K HA -0.077 4.243 4.320 0.001 0.000 0.204 58 K C 0.687 177.293 176.600 0.010 0.000 1.048 58 K CA 0.931 57.268 56.287 0.083 0.000 0.940 58 K CB -0.473 32.072 32.500 0.076 0.000 0.729 58 K HN 0.087 nan 8.250 nan 0.000 0.451 59 T N 2.157 116.700 114.554 -0.017 0.000 2.888 59 T HA 0.018 4.369 4.350 0.001 0.000 0.301 59 T C 0.452 175.026 174.700 -0.210 0.000 1.001 59 T CA -0.243 61.805 62.100 -0.088 0.000 1.147 59 T CB 0.962 69.777 68.868 -0.089 0.000 0.931 59 T HN 0.299 nan 8.240 nan 0.000 0.541 60 T N 1.023 115.468 114.554 -0.181 0.000 2.813 60 T HA 0.169 4.520 4.350 0.001 0.000 0.297 60 T C 0.904 175.434 174.700 -0.284 0.000 1.036 60 T CA -0.564 61.400 62.100 -0.226 0.000 1.044 60 T CB 0.298 69.104 68.868 -0.102 0.000 0.993 60 T HN 0.474 nan 8.240 nan 0.000 0.535 61 Y N 0.182 120.419 120.300 -0.106 0.000 2.256 61 Y HA -0.034 4.516 4.550 0.001 0.000 0.288 61 Y C 2.472 178.319 175.900 -0.088 0.000 1.155 61 Y CA 1.613 59.642 58.100 -0.118 0.000 1.203 61 Y CB -0.704 37.698 38.460 -0.097 0.000 0.980 61 Y HN 0.820 nan 8.280 nan 0.000 0.530 62 D N -0.658 119.778 120.400 0.061 0.000 2.149 62 D HA -0.142 4.498 4.640 0.001 0.000 0.201 62 D C 1.927 178.253 176.300 0.044 0.000 0.972 62 D CA 1.103 55.122 54.000 0.032 0.000 0.835 62 D CB 0.015 40.803 40.800 -0.020 0.000 0.966 62 D HN 0.337 nan 8.370 nan 0.000 0.476 63 Q N -0.667 119.121 119.800 -0.021 0.000 2.084 63 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 63 Q C 2.260 178.208 176.000 -0.085 0.000 0.978 63 Q CA 1.166 56.948 55.803 -0.035 0.000 0.844 63 Q CB -0.048 28.655 28.738 -0.058 0.000 0.898 63 Q HN 0.424 nan 8.270 nan 0.000 0.426 64 M N -0.918 118.551 119.600 -0.218 0.000 2.086 64 M HA -0.211 4.270 4.480 0.001 0.000 0.261 64 M C 2.004 178.223 176.300 -0.136 0.000 1.067 64 M CA 1.514 56.587 55.300 -0.378 0.000 1.116 64 M CB -0.460 31.798 32.600 -0.569 0.000 1.348 64 M HN 0.239 nan 8.290 nan 0.000 0.407 65 Y N 1.718 121.937 120.300 -0.135 0.000 2.114 65 Y HA -0.297 4.254 4.550 0.001 0.000 0.282 65 Y C 2.184 178.046 175.900 -0.063 0.000 1.165 65 Y CA 1.819 59.869 58.100 -0.084 0.000 1.148 65 Y CB -0.231 38.198 38.460 -0.051 0.000 0.972 65 Y HN 0.275 nan 8.280 nan 0.000 0.504 66 N N 0.072 118.856 118.700 0.141 0.000 2.331 66 N HA -0.142 4.599 4.740 0.001 0.000 0.180 66 N C 1.360 176.869 175.510 -0.003 0.000 1.019 66 N CA 1.433 54.534 53.050 0.085 0.000 0.881 66 N CB -0.404 38.148 38.487 0.108 0.000 0.972 66 N HN 0.537 nan 8.380 nan 0.000 0.435 67 D N 0.586 120.977 120.400 -0.014 0.000 2.103 67 D HA -0.065 4.575 4.640 0.001 0.000 0.199 67 D C 1.808 178.076 176.300 -0.052 0.000 0.978 67 D CA 0.539 54.542 54.000 0.005 0.000 0.829 67 D CB 0.027 40.877 40.800 0.085 0.000 0.981 67 D HN -0.080 nan 8.370 nan 0.000 0.464 68 L N 0.542 121.663 121.223 -0.170 0.000 2.141 68 L HA 0.014 4.354 4.340 0.001 0.000 0.209 68 L C 2.408 179.200 176.870 -0.129 0.000 1.094 68 L CA 1.047 55.687 54.840 -0.333 0.000 0.763 68 L CB -1.054 40.573 42.059 -0.719 0.000 0.908 68 L HN 0.252 nan 8.230 nan 0.000 0.437 69 L N -0.611 120.508 121.223 -0.173 0.000 2.141 69 L HA -0.160 4.180 4.340 0.001 0.000 0.209 69 L C 2.594 179.457 176.870 -0.011 0.000 1.094 69 L CA 1.287 56.061 54.840 -0.109 0.000 0.763 69 L CB -0.229 41.724 42.059 -0.176 0.000 0.908 69 L HN 0.226 nan 8.230 nan 0.000 0.437 70 R N -0.652 119.846 120.500 -0.002 0.000 2.300 70 R HA -0.039 4.302 4.340 0.001 0.000 0.199 70 R C 1.859 178.182 176.300 0.039 0.000 0.920 70 R CA 0.409 56.521 56.100 0.021 0.000 1.046 70 R CB 0.174 30.485 30.300 0.019 0.000 0.984 70 R HN 0.334 nan 8.270 nan 0.000 0.493 71 K N -0.507 119.931 120.400 0.064 0.000 2.214 71 K HA 0.002 4.323 4.320 0.001 0.000 0.201 71 K C -0.513 176.167 176.600 0.133 0.000 1.049 71 K CA 0.699 57.049 56.287 0.104 0.000 0.978 71 K CB 0.657 33.245 32.500 0.145 0.000 0.842 71 K HN -0.048 nan 8.250 nan 0.000 0.474 72 D N -0.081 120.432 120.400 0.188 0.000 2.686 72 D HA 0.012 4.653 4.640 0.001 0.000 0.229 72 D C -0.239 176.140 176.300 0.131 0.000 1.391 72 D CA 0.007 54.078 54.000 0.119 0.000 0.948 72 D CB 0.535 41.352 40.800 0.029 0.000 1.513 72 D HN -0.030 nan 8.370 nan 0.000 0.522 73 K N 1.412 121.857 120.400 0.075 0.000 2.147 73 K HA -0.108 4.213 4.320 0.001 0.000 0.205 73 K C 1.406 178.020 176.600 0.024 0.000 1.049 73 K CA 1.051 57.370 56.287 0.053 0.000 0.936 73 K CB 0.376 32.890 32.500 0.023 0.000 0.722 73 K HN 0.251 nan 8.250 nan 0.000 0.446 74 E N 0.852 121.047 120.200 -0.009 0.000 2.012 74 E HA -0.239 4.112 4.350 0.001 0.000 0.197 74 E C 2.035 178.587 176.600 -0.081 0.000 1.007 74 E CA 1.321 57.699 56.400 -0.037 0.000 0.816 74 E CB -0.434 29.237 29.700 -0.048 0.000 0.762 74 E HN 0.271 nan 8.360 nan 0.000 0.451 75 L N 0.304 121.419 121.223 -0.180 0.000 2.046 75 L HA -0.189 4.152 4.340 0.001 0.000 0.208 75 L C 2.107 178.788 176.870 -0.315 0.000 1.077 75 L CA 1.723 56.362 54.840 -0.336 0.000 0.747 75 L CB -0.589 41.111 42.059 -0.599 0.000 0.896 75 L HN 0.093 nan 8.230 nan 0.000 0.432 76 Y N -1.088 119.204 120.300 -0.013 0.000 2.523 76 Y HA 0.046 4.597 4.550 0.001 0.000 0.279 76 Y C 2.367 178.259 175.900 -0.013 0.000 1.139 76 Y CA 0.939 59.029 58.100 -0.016 0.000 1.296 76 Y CB -0.921 37.511 38.460 -0.048 0.000 1.045 76 Y HN 0.147 nan 8.280 nan 0.000 0.538 77 T N -0.887 113.716 114.554 0.082 0.000 2.809 77 T HA -0.165 4.186 4.350 0.001 0.000 0.260 77 T C 1.821 176.544 174.700 0.037 0.000 1.039 77 T CA 1.128 63.263 62.100 0.057 0.000 1.141 77 T CB -0.124 68.766 68.868 0.036 0.000 0.869 77 T HN 0.296 nan 8.240 nan 0.000 0.437 78 Q N 1.336 121.140 119.800 0.007 0.000 2.224 78 Q HA -0.095 4.245 4.340 0.001 0.000 0.203 78 Q C 1.583 177.595 176.000 0.020 0.000 0.970 78 Q CA 1.120 56.922 55.803 -0.002 0.000 0.865 78 Q CB 0.010 28.731 28.738 -0.028 0.000 0.922 78 Q HN 0.554 nan 8.270 nan 0.000 0.445 79 N N -1.696 117.029 118.700 0.041 0.000 2.230 79 N HA 0.082 4.822 4.740 0.001 0.000 0.202 79 N C 0.696 176.322 175.510 0.193 0.000 1.119 79 N CA 0.825 53.931 53.050 0.094 0.000 0.851 79 N CB 0.745 39.274 38.487 0.070 0.000 0.990 79 N HN 0.220 nan 8.380 nan 0.000 0.497 80 G N 0.520 109.401 108.800 0.135 0.000 2.179 80 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 80 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 80 G C 0.695 175.666 174.900 0.118 0.000 0.977 80 G CA 0.484 45.627 45.100 0.072 0.000 0.641 80 G HN 0.396 nan 8.290 nan 0.000 0.533 81 I N 0.319 121.009 120.570 0.200 0.000 2.400 81 I HA 0.069 4.240 4.170 0.001 0.000 0.248 81 I C 2.812 179.003 176.117 0.124 0.000 1.109 81 I CA 0.834 62.251 61.300 0.194 0.000 1.425 81 I CB -0.214 37.929 38.000 0.238 0.000 1.094 81 I HN 0.260 nan 8.210 nan 0.000 0.425 82 L N -0.042 121.242 121.223 0.103 0.000 2.013 82 L HA -0.320 4.020 4.340 0.001 0.000 0.212 82 L C 2.749 179.753 176.870 0.223 0.000 1.073 82 L CA 1.672 56.550 54.840 0.063 0.000 0.753 82 L CB -1.156 40.872 42.059 -0.052 0.000 0.890 82 L HN 0.426 nan 8.230 nan 0.000 0.432 83 H N 0.320 119.439 119.070 0.082 0.000 2.319 83 H HA -0.259 4.298 4.556 0.001 0.000 0.299 83 H C 2.285 177.608 175.328 -0.009 0.000 1.092 83 H CA 2.383 58.450 56.048 0.033 0.000 1.302 83 H CB -0.004 29.737 29.762 -0.035 0.000 1.373 83 H HN 0.321 nan 8.280 nan 0.000 0.497 84 M N 0.288 119.919 119.600 0.050 0.000 2.175 84 M HA -0.129 4.352 4.480 0.001 0.000 0.264 84 M C 2.082 178.322 176.300 -0.101 0.000 1.063 84 M CA 1.231 56.516 55.300 -0.025 0.000 1.119 84 M CB -0.075 32.561 32.600 0.060 0.000 1.377 84 M HN 0.252 nan 8.290 nan 0.000 0.415 85 L N -0.015 121.198 121.223 -0.016 0.000 2.056 85 L HA -0.231 4.110 4.340 0.001 0.000 0.207 85 L C 2.422 179.232 176.870 -0.100 0.000 1.078 85 L CA 1.482 56.310 54.840 -0.020 0.000 0.749 85 L CB -0.982 41.175 42.059 0.163 0.000 0.901 85 L HN 0.443 nan 8.230 nan 0.000 0.433 86 D N 0.077 120.433 120.400 -0.073 0.000 2.144 86 D HA -0.213 4.428 4.640 0.001 0.000 0.200 86 D C 2.277 178.410 176.300 -0.279 0.000 0.978 86 D CA 0.817 54.678 54.000 -0.231 0.000 0.833 86 D CB 0.155 40.817 40.800 -0.230 0.000 0.961 86 D HN 0.110 nan 8.370 nan 0.000 0.470 87 R N 0.793 121.100 120.500 -0.322 0.000 2.073 87 R HA -0.121 4.219 4.340 0.001 0.000 0.234 87 R C 1.784 177.893 176.300 -0.319 0.000 1.134 87 R CA 1.061 56.975 56.100 -0.311 0.000 0.952 87 R CB -0.627 29.491 30.300 -0.302 0.000 0.850 87 R HN 0.181 nan 8.270 nan 0.000 0.433 88 N N 1.420 119.865 118.700 -0.425 0.000 2.061 88 N HA -0.205 4.536 4.740 0.001 0.000 0.193 88 N C 1.649 176.814 175.510 -0.576 0.000 1.030 88 N CA 1.142 53.767 53.050 -0.707 0.000 0.856 88 N CB -0.408 37.276 38.487 -1.338 0.000 1.023 88 N HN 0.238 nan 8.380 nan 0.000 0.424 89 K N 1.397 121.579 120.400 -0.363 0.000 2.113 89 K HA -0.091 4.229 4.320 0.001 0.000 0.208 89 K C 1.681 178.210 176.600 -0.119 0.000 1.047 89 K CA 1.148 57.367 56.287 -0.113 0.000 0.928 89 K CB -0.006 32.420 32.500 -0.122 0.000 0.716 89 K HN 0.189 nan 8.250 nan 0.000 0.446 90 R N -0.069 120.328 120.500 -0.171 0.000 2.189 90 R HA 0.045 4.386 4.340 0.001 0.000 0.218 90 R C 2.294 178.516 176.300 -0.131 0.000 1.074 90 R CA 0.825 56.843 56.100 -0.136 0.000 0.991 90 R CB -0.055 30.160 30.300 -0.141 0.000 0.883 90 R HN 0.249 nan 8.270 nan 0.000 0.457 91 I N -0.386 120.073 120.570 -0.184 0.000 2.400 91 I HA -0.063 4.108 4.170 0.001 0.000 0.248 91 I C 0.678 176.712 176.117 -0.138 0.000 1.109 91 I CA 0.968 62.137 61.300 -0.217 0.000 1.425 91 I CB 0.204 37.960 38.000 -0.406 0.000 1.094 91 I HN -0.052 nan 8.210 nan 0.000 0.425 92 K N -0.937 119.426 120.400 -0.062 0.000 2.587 92 K HA 0.251 4.571 4.320 0.001 0.000 0.276 92 K C -2.246 174.439 176.600 0.141 0.000 0.956 92 K CA -1.217 55.095 56.287 0.042 0.000 0.857 92 K CB 2.480 35.032 32.500 0.087 0.000 1.431 92 K HN -0.395 nan 8.250 nan 0.000 0.420 93 P HA -0.084 nan 4.420 nan 0.000 0.218 93 P C -0.691 176.603 177.300 -0.010 0.000 1.152 93 P CA 0.887 64.023 63.100 0.060 0.000 0.826 93 P CB 0.198 31.904 31.700 0.010 0.000 0.790 94 R N -1.077 119.365 120.500 -0.096 0.000 2.698 94 R HA 0.455 4.796 4.340 0.001 0.000 0.275 94 R C -3.226 172.869 176.300 -0.343 0.000 1.001 94 R CA -2.178 53.683 56.100 -0.399 0.000 0.896 94 R CB 1.398 31.589 30.300 -0.183 0.000 1.218 94 R HN -0.226 nan 8.270 nan 0.000 0.462 95 P HA 0.074 nan 4.420 nan 0.000 0.269 95 P C -1.125 176.366 177.300 0.319 0.000 1.215 95 P CA 0.051 63.151 63.100 -0.001 0.000 0.780 95 P CB 0.677 32.295 31.700 -0.136 0.000 0.898 96 E N 0.676 121.132 120.200 0.427 0.000 2.234 96 E HA 0.363 4.713 4.350 0.001 0.000 0.266 96 E C -0.409 176.329 176.600 0.231 0.000 0.877 96 E CA -0.870 55.729 56.400 0.332 0.000 0.758 96 E CB 2.142 31.992 29.700 0.250 0.000 1.170 96 E HN 0.293 nan 8.360 nan 0.000 0.415 97 R N 3.046 123.398 120.500 -0.248 0.000 2.216 97 R HA 0.120 4.461 4.340 0.001 0.000 0.332 97 R C 0.517 176.748 176.300 -0.115 0.000 1.056 97 R CA -0.100 55.669 56.100 -0.551 0.000 0.901 97 R CB 0.213 29.942 30.300 -0.952 0.000 1.039 97 R HN 0.647 nan 8.270 nan 0.000 0.456 98 F N 3.420 123.264 119.950 -0.177 0.000 2.087 98 F HA -0.316 4.212 4.527 0.001 0.000 0.299 98 F C 1.479 177.071 175.800 -0.347 0.000 1.100 98 F CA 2.018 59.761 58.000 -0.429 0.000 1.226 98 F CB 0.265 39.084 39.000 -0.301 0.000 0.983 98 F HN 0.662 nan 8.300 nan 0.000 0.479 99 Q N -0.054 119.715 119.800 -0.052 0.000 2.500 99 Q HA -0.109 4.232 4.340 0.001 0.000 0.213 99 Q C 1.156 177.059 176.000 -0.163 0.000 0.974 99 Q CA 1.079 56.835 55.803 -0.078 0.000 0.918 99 Q CB -0.327 28.399 28.738 -0.019 0.000 0.980 99 Q HN 0.384 nan 8.270 nan 0.000 0.505 100 N N -1.473 117.107 118.700 -0.199 0.000 2.236 100 N HA 0.069 4.810 4.740 0.001 0.000 0.196 100 N C -0.713 174.704 175.510 -0.155 0.000 1.114 100 N CA 0.040 53.001 53.050 -0.149 0.000 0.859 100 N CB 0.533 38.949 38.487 -0.118 0.000 0.982 100 N HN 0.113 nan 8.380 nan 0.000 0.493 101 C N 1.426 120.566 119.300 -0.266 0.000 2.397 101 C HA 0.472 4.933 4.460 0.001 0.000 0.343 101 C C -0.220 174.597 174.990 -0.290 0.000 1.188 101 C CA -0.578 58.302 59.018 -0.231 0.000 1.992 101 C CB 0.643 28.271 27.740 -0.188 0.000 2.358 101 C HN 0.205 nan 8.230 nan 0.000 0.518 102 K N 2.826 123.111 120.400 -0.192 0.000 3.239 102 K HA 0.303 4.624 4.320 0.001 0.000 0.204 102 K C -0.788 175.674 176.600 -0.230 0.000 1.126 102 K CA -0.193 55.974 56.287 -0.201 0.000 0.948 102 K CB 0.178 32.589 32.500 -0.147 0.000 0.818 102 K HN 0.598 nan 8.250 nan 0.000 0.480 103 D N 1.175 121.432 120.400 -0.240 0.000 2.294 103 D HA 0.424 5.065 4.640 0.001 0.000 0.250 103 D C -0.374 175.525 176.300 -0.668 0.000 1.058 103 D CA -0.453 53.326 54.000 -0.370 0.000 0.950 103 D CB 1.456 42.124 40.800 -0.220 0.000 1.158 103 D HN 0.107 nan 8.370 nan 0.000 0.453 104 L N 1.999 122.698 121.223 -0.873 0.000 2.317 104 L HA 0.489 4.829 4.340 0.001 0.000 0.281 104 L C -0.578 175.719 176.870 -0.957 0.000 1.024 104 L CA -0.748 53.554 54.840 -0.898 0.000 0.810 104 L CB 0.906 42.506 42.059 -0.765 0.000 1.240 104 L HN 0.219 nan 8.230 nan 0.000 0.427 105 F N -0.304 119.746 119.950 0.167 0.000 2.611 105 F HA 0.385 4.913 4.527 0.001 0.000 0.324 105 F C 0.912 176.840 175.800 0.212 0.000 1.061 105 F CA -0.786 57.323 58.000 0.183 0.000 0.954 105 F CB 1.298 40.417 39.000 0.198 0.000 1.301 105 F HN 0.399 nan 8.300 nan 0.000 0.482 106 D N 0.307 120.915 120.400 0.347 0.000 2.301 106 D HA 0.131 4.771 4.640 0.001 0.000 0.206 106 D C -0.353 176.081 176.300 0.223 0.000 0.979 106 D CA 1.077 55.218 54.000 0.235 0.000 0.874 106 D CB 0.917 41.808 40.800 0.151 0.000 0.968 106 D HN 0.130 nan 8.370 nan 0.000 0.510 107 L N 0.969 122.330 121.223 0.229 0.000 2.562 107 L HA 0.386 4.726 4.340 0.001 0.000 0.266 107 L C -1.767 175.158 176.870 0.091 0.000 0.949 107 L CA -0.387 54.532 54.840 0.132 0.000 0.879 107 L CB 1.969 44.052 42.059 0.039 0.000 1.278 107 L HN -0.221 nan 8.230 nan 0.000 0.404 108 I N 6.123 126.734 120.570 0.069 0.000 2.382 108 I HA 0.412 4.582 4.170 0.001 0.000 0.286 108 I C -0.861 175.251 176.117 -0.008 0.000 1.002 108 I CA -0.524 60.776 61.300 -0.001 0.000 1.135 108 I CB 1.471 39.488 38.000 0.028 0.000 1.288 108 I HN 0.451 nan 8.210 nan 0.000 0.448 109 L N 6.344 127.545 121.223 -0.037 0.000 2.295 109 L HA 0.546 4.887 4.340 0.001 0.000 0.285 109 L C 0.462 177.330 176.870 -0.002 0.000 1.035 109 L CA -0.418 54.415 54.840 -0.012 0.000 0.806 109 L CB 1.654 43.685 42.059 -0.046 0.000 1.214 109 L HN 0.581 nan 8.230 nan 0.000 0.426 110 T N -2.184 112.395 114.554 0.041 0.000 2.940 110 T HA 0.317 4.668 4.350 0.001 0.000 0.288 110 T C 0.444 175.173 174.700 0.049 0.000 1.033 110 T CA -0.740 61.382 62.100 0.038 0.000 1.033 110 T CB 1.606 70.518 68.868 0.073 0.000 1.079 110 T HN 0.599 nan 8.240 nan 0.000 0.496 111 C N 1.446 120.769 119.300 0.038 0.000 2.906 111 C HA 0.367 4.828 4.460 0.001 0.000 0.274 111 C C 0.750 175.754 174.990 0.023 0.000 1.257 111 C CA -0.238 58.799 59.018 0.033 0.000 1.695 111 C CB -1.802 25.959 27.740 0.034 0.000 1.958 111 C HN 1.014 nan 8.230 nan 0.000 0.619 112 E N -0.978 119.237 120.200 0.025 0.000 2.422 112 E HA 0.173 4.523 4.350 0.001 0.000 0.280 112 E C -0.046 176.565 176.600 0.018 0.000 1.091 112 E CA -0.616 55.788 56.400 0.007 0.000 0.849 112 E CB 0.480 30.185 29.700 0.009 0.000 1.353 112 E HN -0.018 nan 8.360 nan 0.000 0.449 113 E N 0.453 120.645 120.200 -0.012 0.000 2.110 113 E HA -0.203 4.148 4.350 0.001 0.000 0.193 113 E C 1.959 178.601 176.600 0.070 0.000 0.988 113 E CA 1.357 57.755 56.400 -0.004 0.000 0.804 113 E CB 0.114 29.782 29.700 -0.054 0.000 0.745 113 E HN 0.481 nan 8.360 nan 0.000 0.458 114 R N -0.075 120.451 120.500 0.044 0.000 2.120 114 R HA -0.118 4.223 4.340 0.001 0.000 0.234 114 R C 2.167 178.495 176.300 0.046 0.000 1.123 114 R CA 1.171 57.298 56.100 0.046 0.000 0.975 114 R CB 0.026 30.346 30.300 0.033 0.000 0.866 114 R HN 0.096 nan 8.270 nan 0.000 0.446 115 V N 0.094 120.035 119.914 0.045 0.000 2.358 115 V HA -0.250 3.871 4.120 0.001 0.000 0.246 115 V C 1.887 177.980 176.094 -0.001 0.000 1.047 115 V CA 1.785 64.093 62.300 0.013 0.000 1.035 115 V CB -0.735 31.098 31.823 0.016 0.000 0.658 115 V HN 0.392 nan 8.190 nan 0.000 0.452 116 Y N 1.696 121.945 120.300 -0.085 0.000 2.114 116 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 116 Y C 2.380 178.222 175.900 -0.097 0.000 1.165 116 Y CA 2.299 60.343 58.100 -0.094 0.000 1.148 116 Y CB -0.316 38.113 38.460 -0.050 0.000 0.972 116 Y HN 0.322 nan 8.280 nan 0.000 0.504 117 D N -0.197 120.268 120.400 0.108 0.000 2.144 117 D HA -0.180 4.460 4.640 0.001 0.000 0.199 117 D C 2.080 178.335 176.300 -0.076 0.000 0.984 117 D CA 1.574 55.580 54.000 0.011 0.000 0.834 117 D CB -0.337 40.500 40.800 0.062 0.000 0.955 117 D HN 0.581 nan 8.370 nan 0.000 0.465 118 Q N 0.006 119.762 119.800 -0.074 0.000 2.123 118 Q HA -0.048 4.293 4.340 0.001 0.000 0.199 118 Q C 2.345 178.244 176.000 -0.167 0.000 0.966 118 Q CA 0.546 56.295 55.803 -0.089 0.000 0.845 118 Q CB 0.217 28.919 28.738 -0.060 0.000 0.907 118 Q HN 0.117 nan 8.270 nan 0.000 0.439 119 V N -0.031 119.704 119.914 -0.300 0.000 2.270 119 V HA -0.220 3.900 4.120 0.001 0.000 0.245 119 V C 2.171 178.086 176.094 -0.298 0.000 1.043 119 V CA 1.388 63.397 62.300 -0.485 0.000 1.014 119 V CB -0.361 31.051 31.823 -0.686 0.000 0.645 119 V HN 0.183 nan 8.190 nan 0.000 0.447 120 V N -0.228 119.483 119.914 -0.338 0.000 2.392 120 V HA -0.256 3.865 4.120 0.001 0.000 0.249 120 V C 2.550 178.552 176.094 -0.153 0.000 1.059 120 V CA 2.154 64.277 62.300 -0.295 0.000 1.051 120 V CB -0.551 31.021 31.823 -0.419 0.000 0.658 120 V HN 0.589 nan 8.190 nan 0.000 0.455 121 E N -0.092 120.038 120.200 -0.117 0.000 2.107 121 E HA -0.229 4.122 4.350 0.001 0.000 0.191 121 E C 1.957 178.541 176.600 -0.028 0.000 0.982 121 E CA 1.429 57.794 56.400 -0.058 0.000 0.809 121 E CB -0.013 29.660 29.700 -0.044 0.000 0.756 121 E HN 0.729 nan 8.360 nan 0.000 0.459 122 D N 0.230 120.621 120.400 -0.015 0.000 2.097 122 D HA -0.119 4.521 4.640 0.001 0.000 0.197 122 D C 2.238 178.575 176.300 0.061 0.000 0.984 122 D CA 1.010 55.037 54.000 0.045 0.000 0.826 122 D CB -0.175 40.697 40.800 0.120 0.000 0.973 122 D HN 0.130 nan 8.370 nan 0.000 0.460 123 L N 0.046 121.313 121.223 0.074 0.000 2.083 123 L HA -0.124 4.217 4.340 0.001 0.000 0.209 123 L C 2.203 179.083 176.870 0.016 0.000 1.083 123 L CA 1.328 56.201 54.840 0.055 0.000 0.752 123 L CB -0.687 41.387 42.059 0.025 0.000 0.899 123 L HN 0.160 nan 8.230 nan 0.000 0.433 124 N N -0.205 118.490 118.700 -0.008 0.000 2.520 124 N HA -0.161 4.579 4.740 0.001 0.000 0.185 124 N C 1.701 177.218 175.510 0.010 0.000 1.068 124 N CA 1.112 54.163 53.050 0.002 0.000 0.911 124 N CB 0.126 38.604 38.487 -0.015 0.000 0.961 124 N HN 0.306 nan 8.380 nan 0.000 0.446 125 S N -1.552 114.154 115.700 0.011 0.000 2.524 125 S HA 0.243 4.714 4.470 0.001 0.000 0.215 125 S C 0.555 175.164 174.600 0.015 0.000 0.986 125 S CA -0.600 57.606 58.200 0.010 0.000 0.911 125 S CB 0.099 63.302 63.200 0.005 0.000 0.805 125 S HN 0.128 nan 8.310 nan 0.000 0.501 126 R N 2.105 122.619 120.500 0.025 0.000 2.490 126 R HA 0.282 4.622 4.340 0.001 0.000 0.280 126 R C -0.329 175.991 176.300 0.033 0.000 1.077 126 R CA -0.088 56.029 56.100 0.028 0.000 1.065 126 R CB 0.489 30.815 30.300 0.043 0.000 1.003 126 R HN 0.487 nan 8.270 nan 0.000 0.470 127 E N 2.677 122.892 120.200 0.025 0.000 2.376 127 E HA -0.062 4.288 4.350 0.001 0.000 0.266 127 E C -0.385 176.240 176.600 0.042 0.000 1.009 127 E CA 0.143 56.557 56.400 0.024 0.000 0.902 127 E CB 0.708 30.415 29.700 0.013 0.000 0.972 127 E HN 0.314 nan 8.360 nan 0.000 0.439 128 Q N 1.882 121.709 119.800 0.044 0.000 2.352 128 Q HA 0.006 4.346 4.340 0.001 0.000 0.260 128 Q C 0.445 176.476 176.000 0.052 0.000 0.976 128 Q CA 0.488 56.332 55.803 0.068 0.000 0.881 128 Q CB 0.857 29.626 28.738 0.052 0.000 1.235 128 Q HN 0.542 nan 8.270 nan 0.000 0.419 129 E N 0.387 120.631 120.200 0.072 0.000 2.364 129 E HA 0.029 4.379 4.350 0.001 0.000 0.203 129 E C 0.784 177.413 176.600 0.048 0.000 0.888 129 E CA 0.402 56.829 56.400 0.046 0.000 0.989 129 E CB 0.718 30.439 29.700 0.035 0.000 0.985 129 E HN 0.464 nan 8.360 nan 0.000 0.499 130 T N -1.207 113.397 114.554 0.082 0.000 2.980 130 T HA 0.068 4.419 4.350 0.001 0.000 0.252 130 T C 0.621 175.380 174.700 0.099 0.000 0.962 130 T CA 0.288 62.438 62.100 0.083 0.000 0.932 130 T CB 0.221 69.151 68.868 0.104 0.000 1.188 130 T HN 0.174 nan 8.240 nan 0.000 0.500 131 C N 2.375 121.751 119.300 0.127 0.000 4.392 131 C HA -0.134 4.327 4.460 0.001 0.000 0.280 131 C C 0.615 175.765 174.990 0.266 0.000 1.381 131 C CA 0.113 59.215 59.018 0.139 0.000 1.871 131 C CB -2.623 25.121 27.740 0.007 0.000 1.323 131 C HN 0.678 nan 8.230 nan 0.000 0.772 132 Q N 1.735 121.688 119.800 0.255 0.000 2.297 132 Q HA 0.257 4.598 4.340 0.001 0.000 0.267 132 Q C -1.761 174.348 176.000 0.182 0.000 1.006 132 Q CA -0.806 55.146 55.803 0.247 0.000 0.896 132 Q CB 0.976 29.868 28.738 0.256 0.000 1.186 132 Q HN 0.430 nan 8.270 nan 0.000 0.392 133 P HA 0.022 nan 4.420 nan 0.000 0.275 133 P C -1.178 175.959 177.300 -0.271 0.000 1.228 133 P CA -0.173 62.734 63.100 -0.322 0.000 0.786 133 P CB 1.187 32.748 31.700 -0.232 0.000 0.927 134 V N 3.393 123.002 119.914 -0.508 0.000 2.656 134 V HA 0.354 4.475 4.120 0.001 0.000 0.307 134 V C -0.872 175.068 176.094 -0.256 0.000 1.051 134 V CA -0.754 61.408 62.300 -0.230 0.000 0.893 134 V CB 1.184 32.871 31.823 -0.226 0.000 0.999 134 V HN 0.488 nan 8.190 nan 0.000 0.426 135 H N 4.056 123.090 119.070 -0.061 0.000 2.580 135 H HA 0.575 5.132 4.556 0.001 0.000 0.322 135 H C -0.265 175.082 175.328 0.032 0.000 1.082 135 H CA 0.029 56.087 56.048 0.017 0.000 1.383 135 H CB 1.517 31.349 29.762 0.117 0.000 1.450 135 H HN 0.515 nan 8.280 nan 0.000 0.505 136 V N 5.048 125.031 119.914 0.114 0.000 2.409 136 V HA 0.345 4.466 4.120 0.001 0.000 0.291 136 V C -0.414 175.851 176.094 0.286 0.000 1.020 136 V CA -0.702 61.652 62.300 0.091 0.000 0.848 136 V CB 1.589 33.339 31.823 -0.121 0.000 0.990 136 V HN 0.464 nan 8.190 nan 0.000 0.430 137 V N 4.037 124.091 119.914 0.232 0.000 2.588 137 V HA 0.494 4.614 4.120 0.001 0.000 0.304 137 V C -0.415 175.811 176.094 0.221 0.000 1.042 137 V CA -0.710 61.730 62.300 0.233 0.000 0.877 137 V CB 2.185 34.034 31.823 0.045 0.000 0.996 137 V HN 0.947 nan 8.190 nan 0.000 0.425 138 N N 2.925 121.743 118.700 0.196 0.000 2.399 138 N HA 0.700 5.441 4.740 0.001 0.000 0.295 138 N C -1.259 174.324 175.510 0.121 0.000 1.048 138 N CA -0.354 52.756 53.050 0.099 0.000 0.886 138 N CB 1.924 40.311 38.487 -0.167 0.000 1.185 138 N HN 0.421 nan 8.380 nan 0.000 0.487 139 V N 1.652 121.626 119.914 0.099 0.000 2.531 139 V HA 0.359 4.479 4.120 0.001 0.000 0.301 139 V C -0.688 175.396 176.094 -0.016 0.000 1.034 139 V CA -1.043 61.295 62.300 0.062 0.000 0.865 139 V CB 1.547 33.479 31.823 0.182 0.000 0.995 139 V HN 0.624 nan 8.190 nan 0.000 0.424 140 D N 4.565 124.913 120.400 -0.086 0.000 2.339 140 D HA 0.472 5.113 4.640 0.001 0.000 0.256 140 D C -0.370 175.912 176.300 -0.031 0.000 1.214 140 D CA 0.462 54.425 54.000 -0.061 0.000 0.877 140 D CB 1.296 42.045 40.800 -0.085 0.000 1.111 140 D HN 0.440 nan 8.370 nan 0.000 0.478 141 I N 2.470 123.037 120.570 -0.006 0.000 2.436 141 I HA 0.128 4.298 4.170 0.001 0.000 0.289 141 I C 0.532 176.652 176.117 0.004 0.000 1.010 141 I CA -0.804 60.501 61.300 0.008 0.000 1.098 141 I CB 1.683 39.697 38.000 0.024 0.000 1.266 141 I HN 0.004 nan 8.210 nan 0.000 0.434 142 Q N 3.798 123.599 119.800 0.002 0.000 2.373 142 Q HA 0.067 4.408 4.340 0.001 0.000 0.255 142 Q C -0.415 175.583 176.000 -0.004 0.000 0.980 142 Q CA -0.165 55.637 55.803 -0.003 0.000 0.882 142 Q CB 0.973 29.708 28.738 -0.005 0.000 1.249 142 Q HN 0.401 nan 8.270 nan 0.000 0.438 143 D N 2.406 122.799 120.400 -0.011 0.000 2.619 143 D HA 0.078 4.719 4.640 0.001 0.000 0.224 143 D C -1.009 175.253 176.300 -0.063 0.000 1.133 143 D CA 0.024 54.010 54.000 -0.024 0.000 1.017 143 D CB -0.435 40.358 40.800 -0.011 0.000 1.077 143 D HN 0.488 nan 8.370 nan 0.000 0.503 144 N N -1.865 116.789 118.700 -0.076 0.000 2.774 144 N HA 0.190 4.930 4.740 0.001 0.000 0.264 144 N C 0.602 176.037 175.510 -0.125 0.000 1.415 144 N CA -0.648 52.308 53.050 -0.156 0.000 0.815 144 N CB 0.645 39.079 38.487 -0.088 0.000 1.514 144 N HN -0.083 nan 8.380 nan 0.000 0.523 145 H N -1.065 118.024 119.070 0.033 0.000 2.389 145 H HA 0.012 4.568 4.556 0.001 0.000 0.299 145 H C 0.610 175.961 175.328 0.037 0.000 1.081 145 H CA 1.667 57.736 56.048 0.035 0.000 1.345 145 H CB 0.255 30.038 29.762 0.035 0.000 1.393 145 H HN 0.638 nan 8.280 nan 0.000 0.520 146 E N 0.502 120.786 120.200 0.140 0.000 2.046 146 E HA -0.117 4.234 4.350 0.001 0.000 0.190 146 E C 2.096 178.750 176.600 0.090 0.000 0.982 146 E CA 0.885 57.349 56.400 0.106 0.000 0.800 146 E CB 0.114 29.861 29.700 0.078 0.000 0.756 146 E HN 0.392 nan 8.360 nan 0.000 0.449 147 E N 0.319 120.556 120.200 0.063 0.000 2.150 147 E HA -0.096 4.254 4.350 0.001 0.000 0.193 147 E C 2.007 178.643 176.600 0.059 0.000 0.985 147 E CA 0.992 57.425 56.400 0.054 0.000 0.814 147 E CB -0.289 29.429 29.700 0.030 0.000 0.752 147 E HN 0.256 nan 8.360 nan 0.000 0.466 148 A N 0.925 123.779 122.820 0.057 0.000 1.933 148 A HA -0.157 4.164 4.320 0.001 0.000 0.218 148 A C 2.436 180.045 177.584 0.043 0.000 1.175 148 A CA 2.003 54.071 52.037 0.051 0.000 0.628 148 A CB -0.831 18.206 19.000 0.061 0.000 0.814 148 A HN 0.231 nan 8.150 nan 0.000 0.444 149 T N 0.108 114.706 114.554 0.073 0.000 2.708 149 T HA -0.125 4.225 4.350 0.001 0.000 0.266 149 T C 1.844 176.645 174.700 0.168 0.000 1.037 149 T CA 1.458 63.606 62.100 0.080 0.000 1.146 149 T CB -0.405 68.559 68.868 0.159 0.000 0.865 149 T HN 0.292 nan 8.240 nan 0.000 0.435 150 L N 1.698 123.033 121.223 0.187 0.000 1.989 150 L HA 0.023 4.363 4.340 0.001 0.000 0.211 150 L C 2.645 179.626 176.870 0.186 0.000 1.071 150 L CA 2.271 57.237 54.840 0.210 0.000 0.749 150 L CB -1.393 40.748 42.059 0.137 0.000 0.890 150 L HN 0.320 nan 8.230 nan 0.000 0.431 151 G N -1.285 107.586 108.800 0.118 0.000 2.442 151 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 151 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 151 G C 1.606 176.545 174.900 0.065 0.000 1.141 151 G CA 1.072 46.232 45.100 0.100 0.000 0.763 151 G HN 0.703 nan 8.290 nan 0.000 0.554 152 A N 0.456 123.269 122.820 -0.011 0.000 1.883 152 A HA 0.081 4.401 4.320 0.001 0.000 0.217 152 A C 2.148 179.656 177.584 -0.127 0.000 1.186 152 A CA 1.513 53.468 52.037 -0.136 0.000 0.624 152 A CB -0.557 18.268 19.000 -0.291 0.000 0.822 152 A HN 0.283 nan 8.150 nan 0.000 0.444 153 F N -1.016 118.969 119.950 0.058 0.000 2.293 153 F HA -0.034 4.494 4.527 0.001 0.000 0.300 153 F C 1.969 177.827 175.800 0.097 0.000 1.086 153 F CA 0.864 58.905 58.000 0.068 0.000 1.375 153 F CB -0.505 38.536 39.000 0.068 0.000 1.045 153 F HN 0.163 nan 8.300 nan 0.000 0.516 154 L N -0.199 121.196 121.223 0.286 0.000 2.027 154 L HA -0.130 4.210 4.340 0.001 0.000 0.206 154 L C 2.241 179.223 176.870 0.187 0.000 1.074 154 L CA 1.512 56.532 54.840 0.300 0.000 0.745 154 L CB -0.655 41.585 42.059 0.302 0.000 0.898 154 L HN 0.049 nan 8.230 nan 0.000 0.433 155 I N -1.694 118.920 120.570 0.073 0.000 2.208 155 I HA -0.410 3.760 4.170 0.001 0.000 0.245 155 I C 2.728 178.769 176.117 -0.126 0.000 1.097 155 I CA 1.425 62.686 61.300 -0.063 0.000 1.363 155 I CB -0.312 37.641 38.000 -0.079 0.000 1.051 155 I HN 0.488 nan 8.210 nan 0.000 0.413 156 C N 0.821 120.088 119.300 -0.056 0.000 2.432 156 C HA -0.218 4.243 4.460 0.001 0.000 0.277 156 C C 2.829 177.843 174.990 0.040 0.000 1.249 156 C CA 1.727 60.713 59.018 -0.053 0.000 1.725 156 C CB -0.965 26.825 27.740 0.082 0.000 2.028 156 C HN 0.563 nan 8.230 nan 0.000 0.477 157 E N -0.438 119.855 120.200 0.154 0.000 2.118 157 E HA -0.248 4.103 4.350 0.001 0.000 0.195 157 E C 2.006 178.676 176.600 0.116 0.000 0.992 157 E CA 1.424 57.961 56.400 0.229 0.000 0.804 157 E CB -0.234 29.696 29.700 0.383 0.000 0.741 157 E HN 0.585 nan 8.360 nan 0.000 0.458 158 L N 0.592 121.722 121.223 -0.155 0.000 2.005 158 L HA -0.156 4.184 4.340 0.001 0.000 0.207 158 L C 2.324 179.011 176.870 -0.306 0.000 1.072 158 L CA 1.644 56.160 54.840 -0.541 0.000 0.744 158 L CB -0.961 40.627 42.059 -0.786 0.000 0.895 158 L HN 0.327 nan 8.230 nan 0.000 0.433 159 C N -0.819 118.326 119.300 -0.260 0.000 2.413 159 C HA -0.195 4.265 4.460 0.001 0.000 0.276 159 C C 2.769 177.769 174.990 0.016 0.000 1.248 159 C CA 1.014 59.898 59.018 -0.222 0.000 1.742 159 C CB -0.858 26.541 27.740 -0.567 0.000 2.017 159 C HN 0.615 nan 8.230 nan 0.000 0.481 160 Q N -0.858 119.026 119.800 0.140 0.000 2.135 160 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 160 Q C 2.396 178.526 176.000 0.217 0.000 0.981 160 Q CA 2.002 57.977 55.803 0.287 0.000 0.856 160 Q CB -0.341 28.590 28.738 0.322 0.000 0.902 160 Q HN 0.813 nan 8.270 nan 0.000 0.425 161 C N -0.347 119.045 119.300 0.153 0.000 2.446 161 C HA -0.085 4.375 4.460 0.001 0.000 0.277 161 C C 2.372 177.410 174.990 0.079 0.000 1.275 161 C CA 0.560 59.667 59.018 0.147 0.000 1.727 161 C CB -0.876 26.929 27.740 0.108 0.000 2.010 161 C HN 0.562 nan 8.230 nan 0.000 0.486 162 I N 0.372 120.933 120.570 -0.015 0.000 2.252 162 I HA -0.214 3.957 4.170 0.001 0.000 0.245 162 I C 2.751 178.859 176.117 -0.015 0.000 1.102 162 I CA 1.495 62.767 61.300 -0.047 0.000 1.385 162 I CB -0.629 37.300 38.000 -0.117 0.000 1.064 162 I HN 0.441 nan 8.210 nan 0.000 0.414 163 Q N -0.153 119.645 119.800 -0.004 0.000 2.291 163 Q HA -0.203 4.138 4.340 0.001 0.000 0.206 163 Q C 1.702 177.621 176.000 -0.134 0.000 0.976 163 Q CA 0.971 56.737 55.803 -0.062 0.000 0.875 163 Q CB -0.052 28.637 28.738 -0.081 0.000 0.927 163 Q HN 0.618 nan 8.270 nan 0.000 0.450 164 H N -0.389 118.698 119.070 0.028 0.000 2.548 164 H HA 0.036 4.593 4.556 0.001 0.000 0.265 164 H C 0.759 176.093 175.328 0.009 0.000 0.969 164 H CA 0.829 56.888 56.048 0.019 0.000 1.155 164 H CB 0.242 30.019 29.762 0.026 0.000 1.394 164 H HN 0.203 nan 8.280 nan 0.000 0.570 165 T N -1.628 112.980 114.554 0.090 0.000 2.909 165 T HA 0.099 4.450 4.350 0.001 0.000 0.289 165 T C 1.284 176.002 174.700 0.031 0.000 1.005 165 T CA -0.597 61.534 62.100 0.053 0.000 1.084 165 T CB 2.356 71.237 68.868 0.021 0.000 0.975 165 T HN 0.005 nan 8.240 nan 0.000 0.509 166 E N 0.559 120.777 120.200 0.029 0.000 2.204 166 E HA -0.056 4.295 4.350 0.001 0.000 0.194 166 E C 0.205 176.812 176.600 0.012 0.000 0.989 166 E CA 0.928 57.341 56.400 0.021 0.000 0.824 166 E CB 0.189 29.902 29.700 0.022 0.000 0.756 166 E HN 0.761 nan 8.360 nan 0.000 0.477 167 D N -0.622 119.783 120.400 0.008 0.000 2.330 167 D HA 0.016 4.656 4.640 0.001 0.000 0.249 167 D C 0.663 176.955 176.300 -0.013 0.000 1.306 167 D CA -0.213 53.789 54.000 0.004 0.000 0.956 167 D CB 0.232 41.039 40.800 0.013 0.000 1.261 167 D HN 0.005 nan 8.370 nan 0.000 0.544 168 M N 2.127 121.707 119.600 -0.032 0.000 2.110 168 M HA -0.197 4.283 4.480 0.001 0.000 0.257 168 M C 1.117 177.353 176.300 -0.106 0.000 1.071 168 M CA 1.830 57.083 55.300 -0.079 0.000 1.096 168 M CB 0.049 32.591 32.600 -0.098 0.000 1.300 168 M HN 0.427 nan 8.290 nan 0.000 0.411 169 E N -0.623 119.532 120.200 -0.074 0.000 2.204 169 E HA -0.168 4.182 4.350 0.001 0.000 0.194 169 E C 1.663 178.282 176.600 0.032 0.000 0.989 169 E CA 0.861 57.237 56.400 -0.039 0.000 0.824 169 E CB -0.307 29.437 29.700 0.073 0.000 0.756 169 E HN 0.637 nan 8.360 nan 0.000 0.477 170 N N 0.445 119.159 118.700 0.023 0.000 2.446 170 N HA -0.103 4.637 4.740 0.001 0.000 0.179 170 N C 1.010 176.536 175.510 0.028 0.000 1.054 170 N CA 0.612 53.685 53.050 0.037 0.000 0.905 170 N CB 0.377 38.884 38.487 0.033 0.000 0.973 170 N HN 0.238 nan 8.380 nan 0.000 0.448 171 E N 0.001 120.203 120.200 0.004 0.000 2.453 171 E HA 0.066 4.416 4.350 0.001 0.000 0.211 171 E C 1.729 178.314 176.600 -0.024 0.000 0.897 171 E CA -0.253 56.146 56.400 -0.001 0.000 1.063 171 E CB 0.396 30.095 29.700 -0.002 0.000 1.080 171 E HN 0.220 nan 8.360 nan 0.000 0.512 172 I N 2.347 122.880 120.570 -0.062 0.000 2.194 172 I HA -0.320 3.851 4.170 0.001 0.000 0.246 172 I C 1.592 177.638 176.117 -0.118 0.000 1.093 172 I CA 1.649 62.864 61.300 -0.142 0.000 1.355 172 I CB 0.092 37.934 38.000 -0.264 0.000 1.046 172 I HN 0.046 nan 8.210 nan 0.000 0.413 173 D N 0.306 120.706 120.400 -0.000 0.000 2.117 173 D HA -0.275 4.366 4.640 0.001 0.000 0.197 173 D C 1.942 178.266 176.300 0.040 0.000 0.987 173 D CA 1.687 55.725 54.000 0.063 0.000 0.829 173 D CB -0.216 40.680 40.800 0.160 0.000 0.961 173 D HN 0.597 nan 8.370 nan 0.000 0.460 174 E N 0.770 120.990 120.200 0.033 0.000 2.110 174 E HA -0.149 4.202 4.350 0.001 0.000 0.193 174 E C 2.346 178.963 176.600 0.029 0.000 0.988 174 E CA 0.497 56.918 56.400 0.035 0.000 0.804 174 E CB -0.023 29.696 29.700 0.032 0.000 0.745 174 E HN 0.242 nan 8.360 nan 0.000 0.458 175 L N 0.502 121.723 121.223 -0.003 0.000 2.109 175 L HA -0.129 4.212 4.340 0.001 0.000 0.207 175 L C 2.559 179.416 176.870 -0.022 0.000 1.086 175 L CA 0.550 55.386 54.840 -0.006 0.000 0.760 175 L CB -0.320 41.709 42.059 -0.050 0.000 0.910 175 L HN 0.225 nan 8.230 nan 0.000 0.437 176 L N -0.769 120.400 121.223 -0.090 0.000 2.046 176 L HA -0.208 4.133 4.340 0.001 0.000 0.208 176 L C 2.879 179.810 176.870 0.102 0.000 1.077 176 L CA 1.044 55.824 54.840 -0.101 0.000 0.747 176 L CB -0.574 41.420 42.059 -0.110 0.000 0.896 176 L HN 0.347 nan 8.230 nan 0.000 0.432 177 Q N -0.012 119.848 119.800 0.100 0.000 2.050 177 Q HA -0.271 4.070 4.340 0.001 0.000 0.202 177 Q C 2.046 178.127 176.000 0.135 0.000 0.980 177 Q CA 1.729 57.607 55.803 0.125 0.000 0.840 177 Q CB -0.276 28.515 28.738 0.089 0.000 0.898 177 Q HN 0.550 nan 8.270 nan 0.000 0.424 178 E N -0.357 119.912 120.200 0.115 0.000 2.085 178 E HA -0.191 4.160 4.350 0.001 0.000 0.194 178 E C 1.766 178.448 176.600 0.136 0.000 0.994 178 E CA 0.859 57.321 56.400 0.104 0.000 0.801 178 E CB -0.142 29.610 29.700 0.088 0.000 0.743 178 E HN 0.242 nan 8.360 nan 0.000 0.453 179 F N 1.326 121.291 119.950 0.024 0.000 2.259 179 F HA -0.056 4.472 4.527 0.001 0.000 0.298 179 F C 2.160 178.114 175.800 0.255 0.000 1.088 179 F CA 1.289 59.323 58.000 0.057 0.000 1.358 179 F CB 0.158 39.071 39.000 -0.146 0.000 1.040 179 F HN 0.049 nan 8.300 nan 0.000 0.505 180 E N -0.201 120.303 120.200 0.507 0.000 2.051 180 E HA -0.279 4.072 4.350 0.001 0.000 0.192 180 E C 2.171 178.872 176.600 0.168 0.000 0.991 180 E CA 1.383 58.019 56.400 0.392 0.000 0.799 180 E CB -0.342 29.536 29.700 0.297 0.000 0.748 180 E HN 0.471 nan 8.360 nan 0.000 0.449 181 E N 0.841 121.112 120.200 0.118 0.000 2.118 181 E HA -0.224 4.126 4.350 0.001 0.000 0.195 181 E C 1.779 178.386 176.600 0.011 0.000 0.992 181 E CA 0.981 57.412 56.400 0.052 0.000 0.804 181 E CB 0.219 29.945 29.700 0.042 0.000 0.741 181 E HN -0.001 nan 8.360 nan 0.000 0.458 182 K N 0.119 120.506 120.400 -0.023 0.000 2.155 182 K HA -0.043 4.278 4.320 0.001 0.000 0.203 182 K C 2.203 178.749 176.600 -0.091 0.000 1.052 182 K CA 1.321 57.553 56.287 -0.093 0.000 0.948 182 K CB -0.001 32.372 32.500 -0.211 0.000 0.728 182 K HN 0.174 nan 8.250 nan 0.000 0.448 183 S N -1.277 114.391 115.700 -0.053 0.000 2.523 183 S HA 0.167 4.638 4.470 0.001 0.000 0.217 183 S C 1.379 175.979 174.600 -0.000 0.000 0.996 183 S CA 0.538 58.724 58.200 -0.023 0.000 0.921 183 S CB 0.417 63.646 63.200 0.049 0.000 0.829 183 S HN 0.324 nan 8.310 nan 0.000 0.495 184 G N 1.700 110.502 108.800 0.003 0.000 2.212 184 G HA2 -0.308 3.652 3.960 0.001 0.000 0.267 184 G HA3 -0.308 3.652 3.960 0.001 0.000 0.267 184 G C 0.089 174.958 174.900 -0.053 0.000 1.002 184 G CA 0.572 45.663 45.100 -0.015 0.000 0.729 184 G HN 0.641 nan 8.290 nan 0.000 0.517 185 R N -0.233 120.215 120.500 -0.086 0.000 2.668 185 R HA 0.654 4.995 4.340 0.001 0.000 0.279 185 R C 0.427 176.464 176.300 -0.439 0.000 0.976 185 R CA 0.045 55.988 56.100 -0.262 0.000 0.978 185 R CB 1.282 31.397 30.300 -0.309 0.000 1.133 185 R HN 0.288 nan 8.270 nan 0.000 0.484 186 T N -0.388 113.880 114.554 -0.476 0.000 2.867 186 T HA 0.528 4.879 4.350 0.001 0.000 0.282 186 T C -0.722 173.627 174.700 -0.585 0.000 1.000 186 T CA -0.564 61.308 62.100 -0.380 0.000 1.042 186 T CB 0.471 69.236 68.868 -0.171 0.000 0.973 186 T HN 0.342 nan 8.240 nan 0.000 0.465 187 F N 3.498 123.443 119.950 -0.007 0.000 2.434 187 F HA 0.456 4.983 4.527 0.001 0.000 0.355 187 F C 0.095 175.875 175.800 -0.034 0.000 1.115 187 F CA -1.125 56.858 58.000 -0.028 0.000 1.010 187 F CB 1.215 40.206 39.000 -0.016 0.000 1.234 187 F HN 0.394 nan 8.300 nan 0.000 0.439 188 L N 3.587 124.813 121.223 0.006 0.000 2.426 188 L HA 0.304 4.645 4.340 0.001 0.000 0.271 188 L C -0.367 176.609 176.870 0.177 0.000 1.169 188 L CA -0.082 54.720 54.840 -0.063 0.000 0.836 188 L CB 0.438 42.165 42.059 -0.553 0.000 1.112 188 L HN 0.570 nan 8.230 nan 0.000 0.465 189 H N 1.164 120.314 119.070 0.133 0.000 2.934 189 H HA 0.518 5.074 4.556 0.001 0.000 0.340 189 H C -1.047 174.385 175.328 0.174 0.000 1.008 189 H CA -0.475 55.681 56.048 0.180 0.000 1.317 189 H CB 1.867 31.704 29.762 0.126 0.000 1.670 189 H HN 0.588 nan 8.280 nan 0.000 0.516 190 T N 3.303 117.860 114.554 0.004 0.000 2.778 190 T HA 0.674 5.024 4.350 0.001 0.000 0.293 190 T C -1.238 173.251 174.700 -0.352 0.000 1.144 190 T CA -0.002 61.963 62.100 -0.225 0.000 1.010 190 T CB 0.715 69.530 68.868 -0.089 0.000 1.325 190 T HN 0.605 nan 8.240 nan 0.000 0.515 191 V N -0.530 119.124 119.914 -0.435 0.000 2.823 191 V HA 0.884 5.004 4.120 0.001 0.000 0.312 191 V C -0.283 175.417 176.094 -0.657 0.000 1.072 191 V CA -0.860 61.049 62.300 -0.651 0.000 0.937 191 V CB 0.801 32.090 31.823 -0.891 0.000 1.013 191 V HN 1.082 nan 8.190 nan 0.000 0.430 192 C N 2.157 120.996 119.300 -0.769 0.000 2.710 192 C HA 0.901 5.362 4.460 0.001 0.000 0.367 192 C C -0.705 173.632 174.990 -1.089 0.000 1.315 192 C CA -0.470 58.136 59.018 -0.687 0.000 1.764 192 C CB 1.565 29.075 27.740 -0.383 0.000 2.182 192 C HN 0.843 nan 8.230 nan 0.000 0.491 193 F N 0.018 119.800 119.950 -0.280 0.000 2.561 193 F HA 0.536 5.064 4.527 0.000 0.000 0.313 193 F C -0.234 175.430 175.800 -0.227 0.000 1.126 193 F CA -0.590 57.257 58.000 -0.255 0.000 0.918 193 F CB 0.675 39.601 39.000 -0.124 0.000 1.199 193 F HN 0.456 nan 8.300 nan 0.000 0.444 194 Y N 0.000 120.379 120.300 0.132 0.000 2.660 194 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 194 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 194 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 194 Y HN 0.000 nan 8.280 nan 0.000 0.758