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 2w08_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.302 175.328 -0.043 0.000 0.993 1 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 1 H CB 0.000 29.726 29.762 -0.059 0.000 1.292 2 T N 2.130 116.694 114.554 0.017 0.000 2.848 2 T HA 0.224 4.575 4.350 0.002 0.000 0.285 2 T C -0.665 173.980 174.700 -0.092 0.000 0.995 2 T CA -0.596 61.501 62.100 -0.004 0.000 0.970 2 T CB 2.749 71.669 68.868 0.088 0.000 0.976 2 T HN 0.040 nan 8.240 nan 0.000 0.441 3 D N 2.960 123.306 120.400 -0.090 0.000 2.365 3 D HA 0.175 4.816 4.640 0.002 0.000 0.237 3 D C 0.477 176.646 176.300 -0.219 0.000 1.190 3 D CA -0.447 53.480 54.000 -0.123 0.000 0.867 3 D CB 0.490 41.262 40.800 -0.046 0.000 1.050 3 D HN 0.428 nan 8.370 nan 0.000 0.491 4 L N 2.404 123.353 121.223 -0.457 0.000 2.653 4 L HA 0.133 4.474 4.340 0.002 0.000 0.232 4 L C 0.768 177.499 176.870 -0.232 0.000 1.169 4 L CA -0.259 54.207 54.840 -0.623 0.000 0.951 4 L CB -0.154 40.989 42.059 -1.526 0.000 1.181 4 L HN 0.192 nan 8.230 nan 0.000 0.460 5 S N 0.800 116.484 115.700 -0.026 0.000 2.626 5 S HA 0.155 4.626 4.470 0.002 0.000 0.303 5 S C 1.330 175.979 174.600 0.081 0.000 1.256 5 S CA 0.874 59.156 58.200 0.137 0.000 1.069 5 S CB 0.483 63.737 63.200 0.089 0.000 0.807 5 S HN 0.718 nan 8.310 nan 0.000 0.500 6 G N 2.853 111.715 108.800 0.103 0.000 2.162 6 G HA2 -0.243 3.718 3.960 0.002 0.000 0.260 6 G HA3 -0.243 3.718 3.960 0.002 0.000 0.260 6 G C -0.145 174.757 174.900 0.003 0.000 0.976 6 G CA 0.406 45.516 45.100 0.016 0.000 0.655 6 G HN 0.613 nan 8.290 nan 0.000 0.533 7 K N -0.632 119.812 120.400 0.073 0.000 2.350 7 K HA 0.792 5.114 4.320 0.002 0.000 0.241 7 K C -0.032 176.653 176.600 0.142 0.000 0.994 7 K CA -0.526 55.779 56.287 0.029 0.000 0.839 7 K CB 3.047 35.498 32.500 -0.081 0.000 1.244 7 K HN 0.633 nan 8.250 nan 0.000 0.443 8 V N -1.800 118.156 119.914 0.070 0.000 3.040 8 V HA 0.590 4.711 4.120 0.002 0.000 0.312 8 V C -0.979 175.134 176.094 0.033 0.000 1.115 8 V CA -1.114 61.281 62.300 0.158 0.000 0.998 8 V CB 1.110 33.083 31.823 0.249 0.000 1.042 8 V HN 0.491 nan 8.190 nan 0.000 0.433 9 F N 1.491 121.582 119.950 0.235 0.000 2.427 9 F HA 0.625 5.153 4.527 0.002 0.000 0.352 9 F C 0.410 176.173 175.800 -0.062 0.000 1.100 9 F CA -0.554 57.417 58.000 -0.047 0.000 1.191 9 F CB 1.469 40.389 39.000 -0.134 0.000 1.128 9 F HN 0.322 nan 8.300 nan 0.000 0.533 10 V N 5.176 125.077 119.914 -0.023 0.000 2.370 10 V HA 0.272 4.393 4.120 0.002 0.000 0.283 10 V C -0.527 175.374 176.094 -0.322 0.000 1.023 10 V CA -0.818 61.457 62.300 -0.042 0.000 0.857 10 V CB 0.774 32.575 31.823 -0.037 0.000 0.985 10 V HN 0.415 nan 8.190 nan 0.000 0.443 11 F N 6.520 126.480 119.950 0.017 0.000 2.334 11 F HA 0.412 4.940 4.527 0.002 0.000 0.365 11 F C -1.739 173.956 175.800 -0.175 0.000 1.124 11 F CA -2.215 55.739 58.000 -0.076 0.000 1.166 11 F CB 1.201 40.224 39.000 0.039 0.000 1.355 11 F HN 0.390 nan 8.300 nan 0.000 0.532 12 P HA 0.042 nan 4.420 nan 0.000 0.255 12 P C -0.532 176.743 177.300 -0.040 0.000 1.248 12 P CA 0.319 63.315 63.100 -0.174 0.000 0.807 12 P CB 0.334 31.807 31.700 -0.379 0.000 1.150 13 R N -1.704 118.805 120.500 0.015 0.000 2.710 13 R HA 0.437 4.779 4.340 0.002 0.000 0.270 13 R C -1.079 175.242 176.300 0.035 0.000 1.021 13 R CA -0.931 55.203 56.100 0.057 0.000 0.889 13 R CB 0.926 31.327 30.300 0.168 0.000 1.243 13 R HN -0.244 nan 8.270 nan 0.000 0.464 14 E N 1.516 121.722 120.200 0.010 0.000 2.360 14 E HA 0.274 4.625 4.350 0.002 0.000 0.269 14 E C -1.018 175.608 176.600 0.044 0.000 1.022 14 E CA 0.073 56.476 56.400 0.004 0.000 0.887 14 E CB 0.778 30.473 29.700 -0.010 0.000 0.990 14 E HN 0.683 nan 8.360 nan 0.000 0.426 15 S N 1.835 117.564 115.700 0.048 0.000 2.636 15 S HA 0.164 4.636 4.470 0.002 0.000 0.266 15 S C -0.606 174.036 174.600 0.070 0.000 1.147 15 S CA -0.689 57.554 58.200 0.072 0.000 0.815 15 S CB 1.425 64.690 63.200 0.109 0.000 1.119 15 S HN 0.349 nan 8.310 nan 0.000 0.470 16 V N 1.306 121.279 119.914 0.099 0.000 3.427 16 V HA 0.246 4.367 4.120 0.002 0.000 0.305 16 V C 1.491 177.715 176.094 0.217 0.000 1.412 16 V CA 1.349 63.734 62.300 0.142 0.000 1.086 16 V CB -0.349 31.557 31.823 0.139 0.000 0.964 16 V HN 1.151 nan 8.190 nan 0.000 0.439 17 T N -3.611 111.054 114.554 0.186 0.000 3.026 17 T HA 0.183 4.534 4.350 0.002 0.000 0.245 17 T C 0.390 175.284 174.700 0.324 0.000 1.004 17 T CA -0.040 62.213 62.100 0.255 0.000 1.069 17 T CB -0.019 68.961 68.868 0.187 0.000 1.005 17 T HN 0.360 nan 8.240 nan 0.000 0.472 18 D N 3.629 124.166 120.400 0.228 0.000 2.343 18 D HA 0.357 4.998 4.640 0.002 0.000 0.255 18 D C 0.118 176.583 176.300 0.275 0.000 1.187 18 D CA 0.193 54.335 54.000 0.236 0.000 0.875 18 D CB 0.466 41.408 40.800 0.236 0.000 1.136 18 D HN 0.701 nan 8.370 nan 0.000 0.469 19 H N -1.568 117.546 119.070 0.073 0.000 3.003 19 H HA 0.491 5.048 4.556 0.002 0.000 0.327 19 H C -1.789 173.553 175.328 0.023 0.000 1.353 19 H CA -0.952 55.116 56.048 0.034 0.000 1.142 19 H CB 0.265 29.872 29.762 -0.259 0.000 1.864 19 H HN 0.055 nan 8.280 nan 0.000 0.529 20 V N 2.265 122.186 119.914 0.012 0.000 2.487 20 V HA 0.238 4.360 4.120 0.002 0.000 0.298 20 V C -0.301 175.755 176.094 -0.064 0.000 1.028 20 V CA -0.958 61.227 62.300 -0.193 0.000 0.860 20 V CB 1.514 33.039 31.823 -0.498 0.000 0.991 20 V HN 0.651 nan 8.190 nan 0.000 0.427 21 N N 4.872 123.548 118.700 -0.040 0.000 2.455 21 N HA 0.516 5.257 4.740 0.002 0.000 0.280 21 N C -0.815 174.702 175.510 0.012 0.000 1.055 21 N CA -0.261 52.791 53.050 0.003 0.000 0.961 21 N CB 1.969 40.464 38.487 0.013 0.000 1.121 21 N HN 0.526 nan 8.380 nan 0.000 0.476 22 L N 2.859 124.080 121.223 -0.002 0.000 2.295 22 L HA 0.485 4.826 4.340 0.002 0.000 0.285 22 L C -0.140 176.740 176.870 0.016 0.000 1.035 22 L CA -0.804 54.066 54.840 0.049 0.000 0.806 22 L CB 1.218 43.325 42.059 0.080 0.000 1.214 22 L HN 0.236 nan 8.230 nan 0.000 0.426 23 I N 2.147 122.732 120.570 0.025 0.000 2.339 23 I HA 0.370 4.541 4.170 0.002 0.000 0.290 23 I C 0.221 176.347 176.117 0.016 0.000 0.994 23 I CA -0.066 61.239 61.300 0.008 0.000 1.191 23 I CB 1.363 39.368 38.000 0.010 0.000 1.343 23 I HN 0.518 nan 8.210 nan 0.000 0.458 24 T N 6.986 121.556 114.554 0.026 0.000 2.900 24 T HA 0.653 5.005 4.350 0.002 0.000 0.295 24 T C -2.640 172.091 174.700 0.051 0.000 1.044 24 T CA -1.444 60.684 62.100 0.046 0.000 0.995 24 T CB 1.842 70.754 68.868 0.073 0.000 1.072 24 T HN 0.300 nan 8.240 nan 0.000 0.473 25 P HA 0.405 nan 4.420 nan 0.000 0.238 25 P C -1.342 175.998 177.300 0.067 0.000 1.794 25 P CA -0.367 62.770 63.100 0.063 0.000 1.088 25 P CB -0.296 31.445 31.700 0.067 0.000 1.923 26 L N 2.199 123.462 121.223 0.068 0.000 2.427 26 L HA 0.306 4.648 4.340 0.002 0.000 0.264 26 L C 0.598 177.513 176.870 0.075 0.000 0.989 26 L CA 0.001 54.891 54.840 0.083 0.000 0.865 26 L CB 1.531 43.658 42.059 0.113 0.000 1.209 26 L HN -0.029 nan 8.230 nan 0.000 0.430 27 E N 1.451 121.693 120.200 0.070 0.000 2.473 27 E HA 0.094 4.445 4.350 0.002 0.000 0.204 27 E C -0.449 176.194 176.600 0.071 0.000 0.994 27 E CA 0.094 56.532 56.400 0.064 0.000 0.945 27 E CB 0.356 30.087 29.700 0.052 0.000 0.990 27 E HN 0.461 nan 8.360 nan 0.000 0.493 28 K N 0.699 121.145 120.400 0.077 0.000 2.156 28 K HA 0.408 4.730 4.320 0.002 0.000 0.271 28 K C -2.805 173.848 176.600 0.089 0.000 0.995 28 K CA -2.514 53.820 56.287 0.078 0.000 0.890 28 K CB 0.465 33.003 32.500 0.064 0.000 1.073 28 K HN -0.314 nan 8.250 nan 0.000 0.454 29 P HA -0.019 nan 4.420 nan 0.000 0.267 29 P C -0.722 176.578 177.300 0.000 0.000 1.200 29 P CA -0.037 63.124 63.100 0.101 0.000 0.772 29 P CB 0.435 32.258 31.700 0.204 0.000 0.855 30 L N 3.377 124.619 121.223 0.033 0.000 2.276 30 L HA 0.188 4.529 4.340 0.002 0.000 0.286 30 L C 1.505 178.356 176.870 -0.031 0.000 1.061 30 L CA 0.132 54.998 54.840 0.043 0.000 0.807 30 L CB 0.740 42.895 42.059 0.161 0.000 1.177 30 L HN 0.449 nan 8.230 nan 0.000 0.429 31 Q N 1.550 121.241 119.800 -0.181 0.000 2.349 31 Q HA 0.181 4.523 4.340 0.002 0.000 0.209 31 Q C -0.291 175.659 176.000 -0.083 0.000 0.920 31 Q CA 0.434 56.073 55.803 -0.273 0.000 0.901 31 Q CB 0.699 29.136 28.738 -0.502 0.000 1.021 31 Q HN 0.584 nan 8.270 nan 0.000 0.519 32 N N 0.135 118.849 118.700 0.024 0.000 2.225 32 N HA 0.474 5.215 4.740 0.002 0.000 0.298 32 N C -1.259 174.401 175.510 0.249 0.000 1.076 32 N CA -0.360 52.703 53.050 0.023 0.000 0.792 32 N CB 2.106 40.559 38.487 -0.056 0.000 1.498 32 N HN 0.013 nan 8.380 nan 0.000 0.474 33 F N -1.752 118.280 119.950 0.136 0.000 2.713 33 F HA 0.716 5.244 4.527 0.002 0.000 0.311 33 F C -1.216 174.672 175.800 0.147 0.000 1.141 33 F CA -0.670 57.423 58.000 0.155 0.000 0.939 33 F CB 1.517 40.609 39.000 0.154 0.000 1.325 33 F HN 0.135 nan 8.300 nan 0.000 0.453 34 T N 2.893 117.690 114.554 0.405 0.000 2.886 34 T HA 0.657 5.008 4.350 0.002 0.000 0.292 34 T C -1.938 173.122 174.700 0.600 0.000 1.012 34 T CA -0.456 61.834 62.100 0.316 0.000 0.982 34 T CB 1.738 70.687 68.868 0.135 0.000 1.018 34 T HN 0.847 nan 8.240 nan 0.000 0.451 35 L N 2.877 124.365 121.223 0.442 0.000 2.376 35 L HA 0.794 5.136 4.340 0.002 0.000 0.275 35 L C -1.360 175.671 176.870 0.269 0.000 0.987 35 L CA -0.286 54.745 54.840 0.318 0.000 0.828 35 L CB 0.881 42.991 42.059 0.086 0.000 1.249 35 L HN 0.818 nan 8.230 nan 0.000 0.409 36 c N 4.905 123.716 118.600 0.352 0.000 2.561 36 c HA 0.940 5.511 4.570 0.002 0.000 0.319 36 c C -0.647 173.558 174.090 0.191 0.000 1.198 36 c CA -0.677 55.745 56.329 0.156 0.000 1.665 36 c CB 0.920 43.655 42.510 0.376 0.000 2.258 36 c HN 0.830 nan 8.230 nan 0.000 0.493 37 F N -0.495 119.392 119.950 -0.105 0.000 2.807 37 F HA 0.695 5.223 4.527 0.002 0.000 0.316 37 F C -1.082 174.674 175.800 -0.073 0.000 1.162 37 F CA -1.168 56.781 58.000 -0.085 0.000 0.910 37 F CB 0.969 39.921 39.000 -0.080 0.000 1.314 37 F HN 0.435 nan 8.300 nan 0.000 0.454 38 R N 1.229 121.894 120.500 0.276 0.000 2.637 38 R HA 0.919 5.260 4.340 0.002 0.000 0.291 38 R C -1.408 175.245 176.300 0.588 0.000 0.963 38 R CA -0.950 55.386 56.100 0.394 0.000 0.901 38 R CB 1.956 32.503 30.300 0.412 0.000 1.160 38 R HN 1.111 nan 8.270 nan 0.000 0.457 39 A N 2.476 125.626 122.820 0.549 0.000 2.539 39 A HA 0.550 4.871 4.320 0.002 0.000 0.296 39 A C -2.148 175.566 177.584 0.217 0.000 1.073 39 A CA -0.476 51.853 52.037 0.486 0.000 0.700 39 A CB 1.706 21.010 19.000 0.507 0.000 1.296 39 A HN 0.621 nan 8.150 nan 0.000 0.405 40 Y N 1.078 121.316 120.300 -0.104 0.000 2.315 40 Y HA 0.672 5.224 4.550 0.002 0.000 0.324 40 Y C -0.594 175.180 175.900 -0.210 0.000 1.062 40 Y CA -1.013 56.816 58.100 -0.452 0.000 1.159 40 Y CB 1.629 39.242 38.460 -1.412 0.000 1.145 40 Y HN 0.921 nan 8.280 nan 0.000 0.442 41 S N 3.473 119.123 115.700 -0.084 0.000 2.540 41 S HA 0.468 4.939 4.470 0.002 0.000 0.275 41 S C -0.837 173.626 174.600 -0.229 0.000 1.123 41 S CA -0.553 57.445 58.200 -0.336 0.000 0.907 41 S CB 0.986 63.912 63.200 -0.457 0.000 1.081 41 S HN 0.678 nan 8.310 nan 0.000 0.476 42 D N 3.120 123.343 120.400 -0.296 0.000 2.501 42 D HA 0.219 4.860 4.640 0.002 0.000 0.226 42 D C 0.181 176.542 176.300 0.103 0.000 1.198 42 D CA -0.272 53.635 54.000 -0.156 0.000 0.830 42 D CB -0.332 40.284 40.800 -0.307 0.000 1.014 42 D HN 0.401 nan 8.370 nan 0.000 0.496 43 L N 0.548 121.781 121.223 0.017 0.000 2.453 43 L HA 0.135 4.476 4.340 0.002 0.000 0.272 43 L C 1.187 178.198 176.870 0.235 0.000 1.182 43 L CA -0.092 54.790 54.840 0.070 0.000 0.858 43 L CB 1.144 43.137 42.059 -0.111 0.000 1.120 43 L HN 0.003 nan 8.230 nan 0.000 0.474 44 S N 1.003 116.757 115.700 0.091 0.000 2.483 44 S HA 0.061 4.533 4.470 0.002 0.000 0.221 44 S C 0.698 175.252 174.600 -0.076 0.000 1.030 44 S CA -0.156 57.972 58.200 -0.121 0.000 0.925 44 S CB 0.174 63.275 63.200 -0.165 0.000 0.795 44 S HN 0.659 nan 8.310 nan 0.000 0.511 45 R N 1.481 121.985 120.500 0.007 0.000 2.738 45 R HA 0.643 4.985 4.340 0.002 0.000 0.275 45 R C 0.181 176.487 176.300 0.009 0.000 1.121 45 R CA -0.226 55.876 56.100 0.003 0.000 1.207 45 R CB 0.115 30.431 30.300 0.027 0.000 1.141 45 R HN 0.055 nan 8.270 nan 0.000 0.571 46 A N 0.862 123.648 122.820 -0.057 0.000 2.445 46 A HA 0.351 4.673 4.320 0.002 0.000 0.242 46 A C -0.817 176.681 177.584 -0.144 0.000 1.075 46 A CA -0.115 51.789 52.037 -0.221 0.000 0.777 46 A CB -0.283 18.655 19.000 -0.104 0.000 1.013 46 A HN 0.753 nan 8.150 nan 0.000 0.493 47 Y N -0.934 119.093 120.300 -0.455 0.000 2.624 47 Y HA 0.648 5.199 4.550 0.002 0.000 0.334 47 Y C -0.269 175.379 175.900 -0.420 0.000 1.155 47 Y CA -0.797 57.127 58.100 -0.294 0.000 1.046 47 Y CB 0.697 39.120 38.460 -0.062 0.000 1.316 47 Y HN 0.585 nan 8.280 nan 0.000 0.457 48 S N 1.554 117.339 115.700 0.142 0.000 2.513 48 S HA 0.453 4.925 4.470 0.002 0.000 0.276 48 S C 0.166 174.882 174.600 0.193 0.000 1.254 48 S CA -0.568 57.765 58.200 0.221 0.000 1.053 48 S CB 0.460 63.808 63.200 0.247 0.000 0.958 48 S HN 0.798 nan 8.310 nan 0.000 0.491 49 L N 3.744 125.074 121.223 0.178 0.000 2.316 49 L HA 0.469 4.810 4.340 0.002 0.000 0.207 49 L C -0.035 176.771 176.870 -0.106 0.000 1.070 49 L CA 0.287 55.132 54.840 0.010 0.000 0.820 49 L CB 0.180 42.404 42.059 0.274 0.000 0.992 49 L HN 0.698 nan 8.230 nan 0.000 0.466 50 F N -0.281 119.613 119.950 -0.094 0.000 2.689 50 F HA 0.372 4.901 4.527 0.002 0.000 0.332 50 F C -0.641 175.174 175.800 0.024 0.000 1.209 50 F CA -0.640 57.296 58.000 -0.107 0.000 1.028 50 F CB 1.557 40.494 39.000 -0.105 0.000 1.291 50 F HN -0.357 nan 8.300 nan 0.000 0.500 51 S N 6.110 121.621 115.700 -0.314 0.000 2.530 51 S HA 0.501 4.973 4.470 0.002 0.000 0.322 51 S C -1.945 172.526 174.600 -0.215 0.000 1.085 51 S CA -0.319 57.792 58.200 -0.149 0.000 1.096 51 S CB 0.625 63.769 63.200 -0.094 0.000 0.988 51 S HN 0.603 nan 8.310 nan 0.000 0.466 52 Y N 5.633 125.825 120.300 -0.180 0.000 2.363 52 Y HA 0.621 5.173 4.550 0.002 0.000 0.325 52 Y C -1.070 174.822 175.900 -0.014 0.000 0.984 52 Y CA -1.037 56.989 58.100 -0.123 0.000 1.248 52 Y CB 0.670 39.118 38.460 -0.019 0.000 1.116 52 Y HN 0.655 nan 8.280 nan 0.000 0.470 53 N N 2.429 121.176 118.700 0.077 0.000 2.335 53 N HA 0.605 5.346 4.740 0.002 0.000 0.304 53 N C -0.702 174.912 175.510 0.175 0.000 1.135 53 N CA -0.378 52.761 53.050 0.148 0.000 0.817 53 N CB 2.022 40.581 38.487 0.119 0.000 1.294 53 N HN 0.673 nan 8.380 nan 0.000 0.497 54 T N -2.284 112.388 114.554 0.197 0.000 2.910 54 T HA 0.395 4.746 4.350 0.002 0.000 0.287 54 T C -0.180 174.435 174.700 -0.141 0.000 1.050 54 T CA -0.789 61.371 62.100 0.100 0.000 1.011 54 T CB 1.113 70.022 68.868 0.068 0.000 1.195 54 T HN 0.222 nan 8.240 nan 0.000 0.540 55 Q N 0.414 119.864 119.800 -0.583 0.000 2.239 55 Q HA 0.403 4.744 4.340 0.002 0.000 0.286 55 Q C 1.427 177.298 176.000 -0.215 0.000 1.102 55 Q CA 1.822 57.265 55.803 -0.599 0.000 0.936 55 Q CB -0.619 27.763 28.738 -0.593 0.000 1.127 55 Q HN 1.455 nan 8.270 nan 0.000 0.380 56 G N 4.131 112.858 108.800 -0.122 0.000 2.148 56 G HA2 -0.310 3.651 3.960 0.002 0.000 0.254 56 G HA3 -0.310 3.651 3.960 0.002 0.000 0.254 56 G C -0.167 174.730 174.900 -0.005 0.000 0.981 56 G CA 0.305 45.377 45.100 -0.047 0.000 0.670 56 G HN 0.565 nan 8.290 nan 0.000 0.528 57 R N 0.295 120.803 120.500 0.014 0.000 2.468 57 R HA 0.380 4.721 4.340 0.002 0.000 0.302 57 R C -1.378 174.965 176.300 0.071 0.000 1.041 57 R CA -0.858 55.275 56.100 0.054 0.000 0.899 57 R CB 1.284 31.633 30.300 0.083 0.000 1.167 57 R HN 0.203 nan 8.270 nan 0.000 0.483 58 D N 1.579 122.009 120.400 0.050 0.000 2.264 58 D HA 0.102 4.743 4.640 0.002 0.000 0.249 58 D C -0.024 176.293 176.300 0.029 0.000 1.070 58 D CA 0.209 54.228 54.000 0.032 0.000 0.912 58 D CB 0.707 41.508 40.800 0.001 0.000 1.193 58 D HN 0.384 nan 8.370 nan 0.000 0.427 59 N N 1.675 120.373 118.700 -0.002 0.000 2.727 59 N HA -0.222 4.519 4.740 0.002 0.000 0.249 59 N C 0.500 176.051 175.510 0.069 0.000 1.048 59 N CA 0.891 53.920 53.050 -0.034 0.000 0.714 59 N CB -0.995 37.400 38.487 -0.154 0.000 0.959 59 N HN 0.565 nan 8.380 nan 0.000 0.544 60 E N 0.219 120.496 120.200 0.129 0.000 2.072 60 E HA 0.111 4.462 4.350 0.002 0.000 0.190 60 E C 0.489 177.129 176.600 0.067 0.000 0.982 60 E CA 0.977 57.474 56.400 0.162 0.000 0.803 60 E CB 0.278 30.151 29.700 0.290 0.000 0.755 60 E HN 0.573 nan 8.360 nan 0.000 0.453 61 L N 0.828 122.090 121.223 0.064 0.000 2.491 61 L HA 0.409 4.750 4.340 0.002 0.000 0.267 61 L C -2.009 174.950 176.870 0.148 0.000 0.971 61 L CA -0.941 53.862 54.840 -0.063 0.000 0.857 61 L CB 1.283 43.004 42.059 -0.564 0.000 1.226 61 L HN 0.110 nan 8.230 nan 0.000 0.408 62 L N 5.805 127.161 121.223 0.222 0.000 2.438 62 L HA 0.642 4.984 4.340 0.002 0.000 0.270 62 L C -1.467 175.663 176.870 0.433 0.000 0.972 62 L CA -0.334 54.664 54.840 0.264 0.000 0.831 62 L CB 2.209 44.264 42.059 -0.006 0.000 1.273 62 L HN 0.267 nan 8.230 nan 0.000 0.405 63 V N 5.623 125.826 119.914 0.483 0.000 2.347 63 V HA 0.454 4.575 4.120 0.002 0.000 0.280 63 V C -1.074 175.337 176.094 0.528 0.000 1.021 63 V CA -0.471 62.168 62.300 0.566 0.000 0.847 63 V CB 1.017 33.206 31.823 0.610 0.000 0.990 63 V HN 0.718 nan 8.190 nan 0.000 0.444 64 Y N 4.198 124.709 120.300 0.351 0.000 2.477 64 Y HA 0.654 5.205 4.550 0.002 0.000 0.347 64 Y C -0.329 175.599 175.900 0.048 0.000 0.981 64 Y CA -1.286 56.928 58.100 0.188 0.000 1.033 64 Y CB 2.118 40.711 38.460 0.222 0.000 1.245 64 Y HN 0.583 nan 8.280 nan 0.000 0.455 65 K N 4.143 124.172 120.400 -0.618 0.000 2.464 65 K HA 0.270 4.591 4.320 0.002 0.000 0.252 65 K C 0.342 176.479 176.600 -0.771 0.000 1.000 65 K CA -0.217 55.642 56.287 -0.715 0.000 0.951 65 K CB 0.891 32.796 32.500 -0.993 0.000 1.183 65 K HN 0.698 nan 8.250 nan 0.000 0.445 66 E N 3.228 123.196 120.200 -0.387 0.000 2.107 66 E HA -0.058 4.293 4.350 0.002 0.000 0.191 66 E C -0.050 176.397 176.600 -0.255 0.000 0.982 66 E CA 1.033 57.309 56.400 -0.207 0.000 0.809 66 E CB 0.248 29.947 29.700 -0.002 0.000 0.756 66 E HN 0.724 nan 8.360 nan 0.000 0.459 67 R N -2.189 118.123 120.500 -0.312 0.000 2.741 67 R HA 0.310 4.651 4.340 0.002 0.000 0.276 67 R C -0.645 175.465 176.300 -0.316 0.000 1.028 67 R CA -0.690 55.245 56.100 -0.275 0.000 0.865 67 R CB 0.845 31.032 30.300 -0.189 0.000 1.268 67 R HN -0.137 nan 8.270 nan 0.000 0.475 68 V N 1.469 121.211 119.914 -0.288 0.000 2.720 68 V HA 0.323 4.445 4.120 0.002 0.000 0.307 68 V C 1.277 177.254 176.094 -0.194 0.000 1.071 68 V CA 2.418 64.572 62.300 -0.244 0.000 1.199 68 V CB 0.295 31.960 31.823 -0.264 0.000 0.900 68 V HN 1.167 nan 8.190 nan 0.000 0.494 69 G N 4.258 112.959 108.800 -0.165 0.000 2.159 69 G HA2 -0.206 3.755 3.960 0.002 0.000 0.256 69 G HA3 -0.206 3.755 3.960 0.002 0.000 0.256 69 G C -0.041 174.780 174.900 -0.130 0.000 0.977 69 G CA 0.417 45.466 45.100 -0.085 0.000 0.652 69 G HN 0.903 nan 8.290 nan 0.000 0.531 70 E N -0.714 119.293 120.200 -0.321 0.000 2.260 70 E HA 0.553 4.904 4.350 0.002 0.000 0.266 70 E C -1.425 174.852 176.600 -0.537 0.000 0.887 70 E CA -0.716 55.511 56.400 -0.290 0.000 0.777 70 E CB 1.468 31.046 29.700 -0.202 0.000 1.205 70 E HN 0.255 nan 8.360 nan 0.000 0.414 71 Y N 0.658 120.757 120.300 -0.335 0.000 2.364 71 Y HA 0.397 4.948 4.550 0.002 0.000 0.340 71 Y C 0.101 175.777 175.900 -0.374 0.000 0.975 71 Y CA -0.584 57.227 58.100 -0.482 0.000 1.089 71 Y CB 2.168 40.012 38.460 -1.027 0.000 1.192 71 Y HN 0.305 nan 8.280 nan 0.000 0.454 72 S N 3.504 119.268 115.700 0.107 0.000 2.503 72 S HA 0.632 5.104 4.470 0.002 0.000 0.301 72 S C -1.531 173.414 174.600 0.575 0.000 1.087 72 S CA -0.656 57.713 58.200 0.282 0.000 1.042 72 S CB 1.552 64.905 63.200 0.255 0.000 1.043 72 S HN 0.504 nan 8.310 nan 0.000 0.489 73 L N 3.224 124.740 121.223 0.489 0.000 2.341 73 L HA 0.636 4.977 4.340 0.002 0.000 0.278 73 L C -1.972 175.001 176.870 0.171 0.000 1.005 73 L CA -0.379 54.704 54.840 0.405 0.000 0.818 73 L CB 0.736 42.937 42.059 0.236 0.000 1.259 73 L HN 0.590 nan 8.230 nan 0.000 0.418 74 Y N 5.567 125.938 120.300 0.118 0.000 2.360 74 Y HA 0.636 5.187 4.550 0.002 0.000 0.337 74 Y C -0.182 175.677 175.900 -0.069 0.000 1.039 74 Y CA -0.859 57.258 58.100 0.029 0.000 1.109 74 Y CB 1.620 40.097 38.460 0.029 0.000 1.201 74 Y HN 0.308 nan 8.280 nan 0.000 0.458 75 I N 2.364 122.900 120.570 -0.057 0.000 2.439 75 I HA 0.290 4.461 4.170 0.002 0.000 0.285 75 I C 0.709 176.642 176.117 -0.306 0.000 1.021 75 I CA -0.799 60.336 61.300 -0.276 0.000 1.091 75 I CB 1.135 38.715 38.000 -0.701 0.000 1.242 75 I HN 0.863 nan 8.210 nan 0.000 0.439 76 G N 6.338 115.025 108.800 -0.188 0.000 2.356 76 G HA2 -0.333 3.629 3.960 0.002 0.000 0.296 76 G HA3 -0.333 3.629 3.960 0.002 0.000 0.296 76 G C 1.012 175.812 174.900 -0.166 0.000 1.022 76 G CA 1.022 45.966 45.100 -0.260 0.000 0.961 76 G HN 0.867 nan 8.290 nan 0.000 0.510 77 R N -2.642 117.886 120.500 0.046 0.000 3.590 77 R HA -0.183 4.158 4.340 0.002 0.000 0.463 77 R C 0.852 177.321 176.300 0.281 0.000 0.657 77 R CA 1.720 57.929 56.100 0.182 0.000 1.512 77 R CB -1.570 28.812 30.300 0.137 0.000 2.154 77 R HN 0.784 nan 8.270 nan 0.000 0.409 78 H N 0.945 119.991 119.070 -0.039 0.000 2.551 78 H HA 0.363 4.920 4.556 0.002 0.000 0.358 78 H C 0.283 175.510 175.328 -0.169 0.000 1.151 78 H CA -0.163 55.830 56.048 -0.092 0.000 1.374 78 H CB 1.221 30.909 29.762 -0.124 0.000 1.473 78 H HN 0.048 nan 8.280 nan 0.000 0.574 79 K N 1.612 121.916 120.400 -0.160 0.000 2.469 79 K HA 0.469 4.790 4.320 0.002 0.000 0.254 79 K C -1.443 175.039 176.600 -0.198 0.000 0.939 79 K CA -0.759 55.275 56.287 -0.420 0.000 0.812 79 K CB 2.007 33.932 32.500 -0.958 0.000 1.301 79 K HN 0.436 nan 8.250 nan 0.000 0.433 80 V N -1.121 118.720 119.914 -0.122 0.000 3.001 80 V HA 0.733 4.855 4.120 0.002 0.000 0.314 80 V C -1.008 175.110 176.094 0.041 0.000 1.099 80 V CA -0.520 61.775 62.300 -0.010 0.000 0.989 80 V CB 1.814 33.681 31.823 0.073 0.000 1.040 80 V HN 0.819 nan 8.190 nan 0.000 0.434 81 T N 1.970 116.549 114.554 0.042 0.000 2.916 81 T HA 0.689 5.041 4.350 0.002 0.000 0.298 81 T C -0.523 174.195 174.700 0.029 0.000 1.031 81 T CA -0.380 61.741 62.100 0.035 0.000 0.993 81 T CB 1.724 70.583 68.868 -0.016 0.000 1.045 81 T HN 0.914 nan 8.240 nan 0.000 0.454 82 S N 1.794 117.492 115.700 -0.003 0.000 2.568 82 S HA 0.604 5.076 4.470 0.002 0.000 0.293 82 S C -0.714 173.856 174.600 -0.050 0.000 1.089 82 S CA -0.987 57.206 58.200 -0.012 0.000 0.945 82 S CB 1.642 64.869 63.200 0.044 0.000 1.077 82 S HN 0.513 nan 8.310 nan 0.000 0.485 83 K N 0.895 121.275 120.400 -0.034 0.000 2.166 83 K HA 0.827 5.149 4.320 0.002 0.000 0.245 83 K C -1.266 175.325 176.600 -0.015 0.000 0.967 83 K CA -0.782 55.489 56.287 -0.027 0.000 0.863 83 K CB 2.016 34.496 32.500 -0.033 0.000 1.107 83 K HN 0.305 nan 8.250 nan 0.000 0.436 84 V N 2.549 122.469 119.914 0.010 0.000 3.120 84 V HA 0.386 4.507 4.120 0.002 0.000 0.303 84 V C -1.528 174.580 176.094 0.023 0.000 1.238 84 V CA -0.884 61.425 62.300 0.013 0.000 1.008 84 V CB 2.002 33.843 31.823 0.030 0.000 1.064 84 V HN 0.631 nan 8.190 nan 0.000 0.434 85 I N 5.469 126.048 120.570 0.014 0.000 2.396 85 I HA 0.460 4.632 4.170 0.002 0.000 0.289 85 I C 0.165 176.310 176.117 0.047 0.000 1.056 85 I CA 0.288 61.602 61.300 0.024 0.000 1.365 85 I CB 0.641 38.649 38.000 0.014 0.000 1.407 85 I HN 0.785 nan 8.210 nan 0.000 0.509 86 E N 6.478 126.718 120.200 0.067 0.000 2.390 86 E HA 0.499 4.850 4.350 0.002 0.000 0.277 86 E C -1.547 175.121 176.600 0.113 0.000 0.939 86 E CA -1.255 55.204 56.400 0.098 0.000 0.769 86 E CB 1.733 31.519 29.700 0.143 0.000 1.251 86 E HN 0.216 nan 8.360 nan 0.000 0.450 87 K N 1.197 121.669 120.400 0.120 0.000 2.126 87 K HA 0.446 4.767 4.320 0.002 0.000 0.257 87 K C -0.869 175.860 176.600 0.215 0.000 1.007 87 K CA -0.504 55.862 56.287 0.132 0.000 0.928 87 K CB 0.756 33.309 32.500 0.087 0.000 1.013 87 K HN 0.577 nan 8.250 nan 0.000 0.473 88 F N 1.739 121.718 119.950 0.048 0.000 2.574 88 F HA 0.357 4.885 4.527 0.002 0.000 0.313 88 F C -2.428 173.401 175.800 0.048 0.000 1.130 88 F CA -1.989 56.043 58.000 0.053 0.000 0.936 88 F CB 1.185 40.207 39.000 0.036 0.000 1.219 88 F HN 0.361 nan 8.300 nan 0.000 0.445 89 P HA 0.782 nan 4.420 nan 0.000 0.276 89 P C -1.712 175.523 177.300 -0.109 0.000 1.244 89 P CA -0.591 62.090 63.100 -0.698 0.000 0.801 89 P CB 1.540 32.831 31.700 -0.682 0.000 1.006 90 A N 1.522 124.382 122.820 0.066 0.000 2.582 90 A HA 0.592 4.913 4.320 0.002 0.000 0.297 90 A C -3.054 174.520 177.584 -0.016 0.000 1.059 90 A CA -1.232 50.820 52.037 0.025 0.000 0.705 90 A CB 0.526 19.553 19.000 0.044 0.000 1.279 90 A HN 0.355 nan 8.150 nan 0.000 0.404 91 P HA 0.342 nan 4.420 nan 0.000 0.267 91 P C -0.617 176.716 177.300 0.055 0.000 1.200 91 P CA 0.011 62.914 63.100 -0.328 0.000 0.772 91 P CB 0.868 32.382 31.700 -0.310 0.000 0.855 92 V N 2.616 122.636 119.914 0.177 0.000 2.925 92 V HA 0.358 4.479 4.120 0.002 0.000 0.311 92 V C -1.281 174.977 176.094 0.274 0.000 1.104 92 V CA -0.667 61.765 62.300 0.221 0.000 0.954 92 V CB 2.006 33.959 31.823 0.217 0.000 1.022 92 V HN 0.609 nan 8.190 nan 0.000 0.427 93 H N 6.255 125.407 119.070 0.138 0.000 2.481 93 H HA 0.586 5.143 4.556 0.002 0.000 0.333 93 H C -1.350 173.922 175.328 -0.094 0.000 1.066 93 H CA -0.441 55.662 56.048 0.092 0.000 1.209 93 H CB 1.545 31.477 29.762 0.283 0.000 1.445 93 H HN 0.589 nan 8.280 nan 0.000 0.488 94 I N 5.157 125.297 120.570 -0.716 0.000 2.436 94 I HA 0.208 4.380 4.170 0.002 0.000 0.289 94 I C -0.494 175.234 176.117 -0.649 0.000 1.010 94 I CA -0.537 60.389 61.300 -0.625 0.000 1.098 94 I CB 1.635 39.187 38.000 -0.747 0.000 1.266 94 I HN 0.468 nan 8.210 nan 0.000 0.434 95 c N 5.373 123.834 118.600 -0.232 0.000 2.507 95 c HA 0.766 5.337 4.570 0.002 0.000 0.319 95 c C -0.321 173.777 174.090 0.012 0.000 1.208 95 c CA -0.683 55.593 56.329 -0.089 0.000 1.619 95 c CB 1.968 44.468 42.510 -0.017 0.000 2.230 95 c HN 0.565 nan 8.230 nan 0.000 0.492 96 V N 3.775 123.659 119.914 -0.051 0.000 2.733 96 V HA 0.811 4.932 4.120 0.002 0.000 0.306 96 V C -0.339 175.656 176.094 -0.164 0.000 1.084 96 V CA 0.083 62.231 62.300 -0.253 0.000 0.905 96 V CB 2.272 33.697 31.823 -0.664 0.000 1.010 96 V HN 1.090 nan 8.190 nan 0.000 0.424 97 S N 5.299 120.865 115.700 -0.224 0.000 2.607 97 S HA 0.865 5.336 4.470 0.002 0.000 0.303 97 S C -1.330 173.039 174.600 -0.386 0.000 1.086 97 S CA -0.673 57.321 58.200 -0.343 0.000 0.995 97 S CB 1.997 65.078 63.200 -0.198 0.000 1.084 97 S HN 1.203 nan 8.310 nan 0.000 0.507 98 W N 1.163 121.950 121.300 -0.855 0.000 3.138 98 W HA 0.587 5.248 4.660 0.002 0.000 0.331 98 W C -1.628 174.672 176.519 -0.365 0.000 1.166 98 W CA -0.435 56.577 57.345 -0.555 0.000 1.212 98 W CB 1.457 30.594 29.460 -0.538 0.000 1.399 98 W HN 0.909 nan 8.180 nan 0.000 0.514 99 E N 3.753 123.309 120.200 -1.073 0.000 2.220 99 E HA 0.224 4.575 4.350 0.002 0.000 0.256 99 E C 0.323 176.141 176.600 -1.304 0.000 0.881 99 E CA -0.073 55.788 56.400 -0.899 0.000 0.766 99 E CB 2.185 31.595 29.700 -0.483 0.000 1.187 99 E HN 0.440 nan 8.360 nan 0.000 0.419 100 S N 2.784 117.720 115.700 -1.272 0.000 2.370 100 S HA -0.205 4.266 4.470 0.002 0.000 0.226 100 S C 1.825 176.230 174.600 -0.325 0.000 1.033 100 S CA 2.359 60.055 58.200 -0.839 0.000 1.011 100 S CB -0.163 62.894 63.200 -0.239 0.000 0.852 100 S HN 0.646 nan 8.310 nan 0.000 0.457 101 S N 0.936 116.484 115.700 -0.252 0.000 2.399 101 S HA -0.091 4.380 4.470 0.002 0.000 0.231 101 S C 1.964 176.502 174.600 -0.102 0.000 1.022 101 S CA 1.573 59.707 58.200 -0.111 0.000 0.983 101 S CB -0.722 62.422 63.200 -0.094 0.000 0.803 101 S HN 0.760 nan 8.310 nan 0.000 0.480 102 S N -0.470 115.128 115.700 -0.171 0.000 2.505 102 S HA 0.516 4.988 4.470 0.002 0.000 0.216 102 S C 1.693 176.236 174.600 -0.095 0.000 1.018 102 S CA 0.518 58.649 58.200 -0.115 0.000 0.911 102 S CB -0.232 62.895 63.200 -0.122 0.000 0.818 102 S HN 1.450 nan 8.310 nan 0.000 0.497 103 G N 1.626 110.313 108.800 -0.188 0.000 2.184 103 G HA2 -0.215 3.746 3.960 0.002 0.000 0.264 103 G HA3 -0.215 3.746 3.960 0.002 0.000 0.264 103 G C 0.054 174.955 174.900 0.002 0.000 0.975 103 G CA 0.264 45.351 45.100 -0.023 0.000 0.642 103 G HN 0.511 nan 8.290 nan 0.000 0.536 104 I N 1.579 122.061 120.570 -0.146 0.000 2.533 104 I HA 0.480 4.651 4.170 0.002 0.000 0.284 104 I C 0.919 177.030 176.117 -0.009 0.000 1.109 104 I CA 0.031 61.301 61.300 -0.050 0.000 1.412 104 I CB 0.682 38.635 38.000 -0.077 0.000 1.396 104 I HN 0.393 nan 8.210 nan 0.000 0.543 105 A N 7.247 130.134 122.820 0.113 0.000 2.288 105 A HA 0.562 4.883 4.320 0.002 0.000 0.320 105 A C -0.112 177.470 177.584 -0.002 0.000 1.217 105 A CA -0.634 51.459 52.037 0.094 0.000 0.840 105 A CB 0.649 19.737 19.000 0.147 0.000 1.179 105 A HN 0.737 nan 8.150 nan 0.000 0.504 106 E N 1.692 121.855 120.200 -0.063 0.000 2.145 106 E HA 0.439 4.790 4.350 0.002 0.000 0.270 106 E C -1.650 174.915 176.600 -0.058 0.000 0.906 106 E CA -0.176 56.211 56.400 -0.022 0.000 0.761 106 E CB 1.613 31.380 29.700 0.111 0.000 1.116 106 E HN 0.562 nan 8.360 nan 0.000 0.408 107 F N 1.923 121.847 119.950 -0.045 0.000 2.421 107 F HA 0.401 4.929 4.527 0.002 0.000 0.337 107 F C -0.566 175.121 175.800 -0.188 0.000 1.105 107 F CA -0.371 57.602 58.000 -0.045 0.000 1.049 107 F CB 0.907 39.854 39.000 -0.088 0.000 1.139 107 F HN 0.392 nan 8.300 nan 0.000 0.479 108 W N 5.469 126.794 121.300 0.042 0.000 2.600 108 W HA 0.626 5.287 4.660 0.002 0.000 0.325 108 W C -1.295 175.140 176.519 -0.139 0.000 1.034 108 W CA -0.606 56.704 57.345 -0.058 0.000 1.226 108 W CB 1.307 30.723 29.460 -0.074 0.000 1.379 108 W HN 0.015 nan 8.180 nan 0.000 0.466 109 I N 4.734 125.295 120.570 -0.015 0.000 2.410 109 I HA 0.153 4.325 4.170 0.002 0.000 0.286 109 I C -0.001 176.031 176.117 -0.143 0.000 1.009 109 I CA -1.125 60.089 61.300 -0.143 0.000 1.111 109 I CB 1.277 39.138 38.000 -0.231 0.000 1.262 109 I HN 0.560 nan 8.210 nan 0.000 0.443 110 N N 5.028 123.609 118.700 -0.198 0.000 2.716 110 N HA -0.212 4.529 4.740 0.002 0.000 0.250 110 N C 1.129 176.069 175.510 -0.951 0.000 1.033 110 N CA 1.283 53.997 53.050 -0.560 0.000 0.727 110 N CB -1.002 37.380 38.487 -0.176 0.000 0.950 110 N HN 1.135 nan 8.380 nan 0.000 0.541 111 G N -1.785 106.610 108.800 -0.675 0.000 2.162 111 G HA2 -0.323 3.639 3.960 0.002 0.000 0.260 111 G HA3 -0.323 3.639 3.960 0.002 0.000 0.260 111 G C 0.173 175.156 174.900 0.138 0.000 0.976 111 G CA 1.071 46.004 45.100 -0.279 0.000 0.655 111 G HN 1.199 nan 8.290 nan 0.000 0.533 112 T N -0.815 113.775 114.554 0.059 0.000 2.807 112 T HA 0.709 5.061 4.350 0.002 0.000 0.279 112 T C -2.685 171.874 174.700 -0.236 0.000 0.993 112 T CA -1.934 60.158 62.100 -0.013 0.000 0.970 112 T CB 3.412 72.239 68.868 -0.069 0.000 0.950 112 T HN 0.099 nan 8.240 nan 0.000 0.441 113 P HA 0.317 nan 4.420 nan 0.000 0.280 113 P C -0.164 176.809 177.300 -0.545 0.000 1.244 113 P CA -0.586 61.826 63.100 -1.146 0.000 0.784 113 P CB 0.892 31.708 31.700 -1.473 0.000 0.913 114 L N 2.376 123.344 121.223 -0.426 0.000 2.469 114 L HA 0.333 4.674 4.340 0.002 0.000 0.253 114 L C 0.671 177.431 176.870 -0.183 0.000 1.143 114 L CA -1.361 53.353 54.840 -0.211 0.000 0.804 114 L CB 0.430 42.433 42.059 -0.094 0.000 1.214 114 L HN 0.100 nan 8.230 nan 0.000 0.476 115 V N 1.138 120.991 119.914 -0.100 0.000 2.585 115 V HA -0.016 4.105 4.120 0.002 0.000 0.296 115 V C 0.505 176.576 176.094 -0.038 0.000 1.035 115 V CA -0.180 62.076 62.300 -0.073 0.000 1.084 115 V CB 0.235 32.032 31.823 -0.043 0.000 0.953 115 V HN 0.601 nan 8.190 nan 0.000 0.483 116 K N 4.404 124.775 120.400 -0.048 0.000 2.355 116 K HA 0.282 4.604 4.320 0.002 0.000 0.270 116 K C -0.100 176.512 176.600 0.020 0.000 1.003 116 K CA -0.180 56.099 56.287 -0.014 0.000 0.957 116 K CB 0.436 32.919 32.500 -0.027 0.000 0.939 116 K HN 0.497 nan 8.250 nan 0.000 0.482 117 K N 0.374 120.807 120.400 0.054 0.000 2.409 117 K HA 0.574 4.896 4.320 0.002 0.000 0.252 117 K C -0.381 176.270 176.600 0.085 0.000 1.036 117 K CA -0.969 55.358 56.287 0.066 0.000 0.871 117 K CB 2.142 34.694 32.500 0.087 0.000 1.374 117 K HN 0.781 nan 8.250 nan 0.000 0.459 118 G N 0.785 109.641 108.800 0.093 0.000 2.638 118 G HA2 0.732 4.693 3.960 0.002 0.000 0.302 118 G HA3 0.732 4.693 3.960 0.002 0.000 0.302 118 G C -1.162 173.835 174.900 0.161 0.000 1.365 118 G CA -0.708 44.469 45.100 0.128 0.000 0.987 118 G HN 0.505 nan 8.290 nan 0.000 0.495 119 L N -1.185 120.195 121.223 0.262 0.000 2.622 119 L HA 0.747 5.089 4.340 0.002 0.000 0.258 119 L C 0.310 177.408 176.870 0.381 0.000 0.996 119 L CA -1.409 53.585 54.840 0.255 0.000 0.858 119 L CB 1.887 44.048 42.059 0.170 0.000 1.449 119 L HN 0.624 nan 8.230 nan 0.000 0.411 120 R N 0.356 121.017 120.500 0.269 0.000 3.516 120 R HA -0.202 4.140 4.340 0.002 0.000 0.271 120 R C -0.031 176.553 176.300 0.472 0.000 1.098 120 R CA 1.095 57.342 56.100 0.245 0.000 0.732 120 R CB -1.388 28.898 30.300 -0.024 0.000 1.152 120 R HN 0.928 nan 8.270 nan 0.000 0.455 121 Q N 0.392 120.381 119.800 0.315 0.000 2.263 121 Q HA 0.150 4.491 4.340 0.002 0.000 0.289 121 Q C 1.309 177.450 176.000 0.235 0.000 1.061 121 Q CA 1.509 57.444 55.803 0.220 0.000 0.927 121 Q CB 0.338 29.150 28.738 0.123 0.000 1.154 121 Q HN 0.474 nan 8.270 nan 0.000 0.378 122 G N 2.914 111.853 108.800 0.232 0.000 2.199 122 G HA2 -0.351 3.610 3.960 0.002 0.000 0.254 122 G HA3 -0.351 3.610 3.960 0.002 0.000 0.254 122 G C -0.416 174.703 174.900 0.364 0.000 0.982 122 G CA 0.208 45.452 45.100 0.239 0.000 0.632 122 G HN 0.716 nan 8.290 nan 0.000 0.529 123 Y N 0.798 121.323 120.300 0.375 0.000 2.326 123 Y HA 0.617 5.168 4.550 0.002 0.000 0.333 123 Y C -0.384 175.975 175.900 0.764 0.000 1.240 123 Y CA -1.075 57.275 58.100 0.415 0.000 1.365 123 Y CB 0.388 39.045 38.460 0.328 0.000 1.289 123 Y HN -0.001 nan 8.280 nan 0.000 0.548 124 F N 4.241 123.919 119.950 -0.453 0.000 2.426 124 F HA 0.337 4.865 4.527 0.002 0.000 0.348 124 F C -0.427 175.040 175.800 -0.555 0.000 1.124 124 F CA -1.509 56.327 58.000 -0.272 0.000 1.008 124 F CB 0.948 39.845 39.000 -0.171 0.000 1.139 124 F HN 0.114 nan 8.300 nan 0.000 0.452 125 V N 4.440 124.378 119.914 0.040 0.000 2.529 125 V HA 0.002 4.123 4.120 0.002 0.000 0.292 125 V C 0.702 176.852 176.094 0.094 0.000 1.028 125 V CA -0.313 62.025 62.300 0.064 0.000 1.074 125 V CB 0.043 31.898 31.823 0.053 0.000 0.958 125 V HN 0.522 nan 8.190 nan 0.000 0.481 126 E N 2.660 122.941 120.200 0.134 0.000 2.418 126 E HA 0.360 4.712 4.350 0.002 0.000 0.261 126 E C 0.359 177.094 176.600 0.225 0.000 1.070 126 E CA 0.170 56.660 56.400 0.149 0.000 0.931 126 E CB 1.368 31.147 29.700 0.131 0.000 0.954 126 E HN 0.794 nan 8.360 nan 0.000 0.439 127 A N 2.261 125.172 122.820 0.151 0.000 2.336 127 A HA 0.234 4.555 4.320 0.002 0.000 0.291 127 A C -0.257 177.374 177.584 0.078 0.000 1.266 127 A CA -0.349 51.772 52.037 0.139 0.000 0.891 127 A CB 0.420 19.484 19.000 0.107 0.000 1.366 127 A HN 0.624 nan 8.150 nan 0.000 0.507 128 Q N -1.965 117.868 119.800 0.055 0.000 2.460 128 Q HA -0.112 4.229 4.340 0.002 0.000 0.311 128 Q C -2.350 173.682 176.000 0.053 0.000 1.396 128 Q CA 1.014 56.847 55.803 0.049 0.000 0.838 128 Q CB -2.618 26.150 28.738 0.049 0.000 1.140 128 Q HN 0.675 nan 8.270 nan 0.000 0.415 129 P HA 0.282 nan 4.420 nan 0.000 0.278 129 P C -0.107 177.057 177.300 -0.226 0.000 1.258 129 P CA -0.313 62.592 63.100 -0.326 0.000 0.811 129 P CB 1.102 32.064 31.700 -1.230 0.000 1.063 130 K N 2.005 122.238 120.400 -0.278 0.000 2.213 130 K HA 0.508 4.829 4.320 0.002 0.000 0.270 130 K C -0.109 176.301 176.600 -0.318 0.000 1.002 130 K CA -0.575 55.496 56.287 -0.359 0.000 0.868 130 K CB 0.956 33.125 32.500 -0.551 0.000 1.093 130 K HN 0.498 nan 8.250 nan 0.000 0.454 131 I N 2.989 123.395 120.570 -0.273 0.000 2.389 131 I HA 0.313 4.485 4.170 0.002 0.000 0.288 131 I C -0.451 175.508 176.117 -0.263 0.000 0.999 131 I CA -1.126 59.983 61.300 -0.319 0.000 1.129 131 I CB 1.823 39.660 38.000 -0.272 0.000 1.288 131 I HN 0.021 nan 8.210 nan 0.000 0.444 132 V N 7.141 126.864 119.914 -0.318 0.000 2.588 132 V HA 0.481 4.602 4.120 0.002 0.000 0.304 132 V C -0.163 175.760 176.094 -0.284 0.000 1.042 132 V CA -0.568 61.610 62.300 -0.203 0.000 0.877 132 V CB 2.380 34.127 31.823 -0.127 0.000 0.996 132 V HN 0.495 nan 8.190 nan 0.000 0.425 133 L N 3.457 124.558 121.223 -0.203 0.000 2.325 133 L HA 0.790 5.131 4.340 0.002 0.000 0.278 133 L C 1.253 177.896 176.870 -0.378 0.000 1.023 133 L CA 0.311 54.993 54.840 -0.263 0.000 0.811 133 L CB 1.587 43.599 42.059 -0.078 0.000 1.249 133 L HN 0.925 nan 8.230 nan 0.000 0.431 134 G N 1.248 109.630 108.800 -0.696 0.000 2.279 134 G HA2 -0.164 3.797 3.960 0.002 0.000 0.223 134 G HA3 -0.164 3.797 3.960 0.002 0.000 0.223 134 G C 0.087 174.735 174.900 -0.420 0.000 1.015 134 G CA -0.422 44.176 45.100 -0.837 0.000 0.621 134 G HN 0.484 nan 8.290 nan 0.000 0.506 135 Q N -0.202 119.335 119.800 -0.439 0.000 2.456 135 Q HA 0.545 4.886 4.340 0.002 0.000 0.284 135 Q C -1.401 174.441 176.000 -0.264 0.000 1.061 135 Q CA -0.790 54.729 55.803 -0.473 0.000 0.799 135 Q CB 1.937 29.926 28.738 -1.249 0.000 1.445 135 Q HN 0.271 nan 8.270 nan 0.000 0.411 136 E N 1.804 121.967 120.200 -0.062 0.000 2.146 136 E HA 0.189 4.540 4.350 0.002 0.000 0.282 136 E C -0.966 175.731 176.600 0.161 0.000 0.989 136 E CA -0.285 56.146 56.400 0.051 0.000 0.799 136 E CB 0.976 30.743 29.700 0.113 0.000 1.088 136 E HN 0.414 nan 8.360 nan 0.000 0.397 137 Q N 2.766 122.647 119.800 0.135 0.000 2.314 137 Q HA 0.114 4.456 4.340 0.002 0.000 0.258 137 Q C -0.244 175.783 176.000 0.044 0.000 0.954 137 Q CA -0.091 55.804 55.803 0.155 0.000 0.890 137 Q CB 0.957 29.746 28.738 0.086 0.000 1.210 137 Q HN 0.367 nan 8.270 nan 0.000 0.410 138 D N -0.013 120.391 120.400 0.006 0.000 2.441 138 D HA 0.052 4.694 4.640 0.002 0.000 0.210 138 D C 0.130 176.414 176.300 -0.027 0.000 1.102 138 D CA 0.403 54.390 54.000 -0.021 0.000 0.840 138 D CB 0.712 41.497 40.800 -0.025 0.000 0.990 138 D HN 0.485 nan 8.370 nan 0.000 0.505 139 S N -1.097 114.575 115.700 -0.046 0.000 2.851 139 S HA 0.316 4.788 4.470 0.002 0.000 0.317 139 S C -0.610 174.012 174.600 0.037 0.000 1.144 139 S CA -0.774 57.415 58.200 -0.017 0.000 0.862 139 S CB 1.087 64.249 63.200 -0.063 0.000 1.259 139 S HN -0.027 nan 8.310 nan 0.000 0.564 140 Y N 1.493 121.747 120.300 -0.077 0.000 2.530 140 Y HA 0.467 5.018 4.550 0.002 0.000 0.340 140 Y C 1.305 177.156 175.900 -0.083 0.000 1.247 140 Y CA 0.341 58.399 58.100 -0.069 0.000 1.727 140 Y CB -0.683 37.745 38.460 -0.054 0.000 1.613 140 Y HN 1.219 nan 8.280 nan 0.000 0.464 141 G N 1.973 110.621 108.800 -0.253 0.000 2.201 141 G HA2 -0.128 3.833 3.960 0.002 0.000 0.212 141 G HA3 -0.128 3.833 3.960 0.002 0.000 0.212 141 G C 0.381 175.105 174.900 -0.293 0.000 0.994 141 G CA -0.165 44.774 45.100 -0.269 0.000 0.644 141 G HN 1.196 nan 8.290 nan 0.000 0.508 142 G N -1.125 107.422 108.800 -0.421 0.000 2.933 142 G HA2 0.598 4.559 3.960 0.002 0.000 0.203 142 G HA3 0.598 4.559 3.960 0.002 0.000 0.203 142 G C -0.017 174.431 174.900 -0.754 0.000 1.170 142 G CA 0.455 44.988 45.100 -0.944 0.000 0.880 142 G HN 0.947 nan 8.290 nan 0.000 0.573 143 K N 0.029 120.061 120.400 -0.614 0.000 3.451 143 K HA -0.156 4.166 4.320 0.002 0.000 0.273 143 K C -0.501 175.995 176.600 -0.174 0.000 0.944 143 K CA 0.069 56.170 56.287 -0.311 0.000 0.734 143 K CB -1.257 31.149 32.500 -0.157 0.000 1.437 143 K HN 0.191 nan 8.250 nan 0.000 0.454 144 F N 0.661 120.564 119.950 -0.077 0.000 2.435 144 F HA 0.240 4.768 4.527 0.002 0.000 0.316 144 F C 1.137 176.917 175.800 -0.032 0.000 1.220 144 F CA -0.852 57.106 58.000 -0.069 0.000 1.241 144 F CB 0.371 39.314 39.000 -0.096 0.000 1.234 144 F HN 0.092 nan 8.300 nan 0.000 0.569 145 D N 0.108 120.630 120.400 0.205 0.000 2.686 145 D HA 0.167 4.808 4.640 0.002 0.000 0.249 145 D C 0.778 177.136 176.300 0.097 0.000 1.260 145 D CA -0.554 53.516 54.000 0.116 0.000 0.910 145 D CB 1.085 41.941 40.800 0.092 0.000 1.323 145 D HN 0.563 nan 8.370 nan 0.000 0.561 146 R N 2.247 122.795 120.500 0.080 0.000 2.139 146 R HA -0.149 4.192 4.340 0.002 0.000 0.243 146 R C 1.193 177.523 176.300 0.051 0.000 1.145 146 R CA 2.094 58.229 56.100 0.059 0.000 0.976 146 R CB -0.027 30.303 30.300 0.051 0.000 0.866 146 R HN 0.360 nan 8.270 nan 0.000 0.449 147 S N -0.821 114.915 115.700 0.060 0.000 2.607 147 S HA -0.019 4.452 4.470 0.002 0.000 0.224 147 S C 1.150 175.806 174.600 0.093 0.000 0.969 147 S CA 0.318 58.556 58.200 0.063 0.000 0.927 147 S CB 0.332 63.568 63.200 0.059 0.000 0.772 147 S HN 0.531 nan 8.310 nan 0.000 0.533 148 Q N 1.449 121.315 119.800 0.110 0.000 2.189 148 Q HA 0.222 4.563 4.340 0.002 0.000 0.223 148 Q C -0.001 176.075 176.000 0.127 0.000 0.828 148 Q CA -0.111 55.790 55.803 0.164 0.000 0.967 148 Q CB 1.002 29.880 28.738 0.232 0.000 1.139 148 Q HN 0.675 nan 8.270 nan 0.000 0.497 149 S N 0.278 116.012 115.700 0.057 0.000 2.560 149 S HA 0.157 4.628 4.470 0.002 0.000 0.284 149 S C -0.341 174.245 174.600 -0.024 0.000 1.327 149 S CA -0.589 57.605 58.200 -0.010 0.000 1.055 149 S CB 0.467 63.647 63.200 -0.033 0.000 0.868 149 S HN 0.240 nan 8.310 nan 0.000 0.506 150 F N 3.351 123.148 119.950 -0.256 0.000 2.411 150 F HA 0.558 5.087 4.527 0.002 0.000 0.355 150 F C -0.678 174.920 175.800 -0.337 0.000 1.117 150 F CA -0.801 56.972 58.000 -0.379 0.000 1.139 150 F CB 0.674 39.401 39.000 -0.455 0.000 1.120 150 F HN 0.452 nan 8.300 nan 0.000 0.493 151 V N 6.755 126.072 119.914 -0.995 0.000 2.417 151 V HA 0.905 5.026 4.120 0.002 0.000 0.291 151 V C 0.277 175.741 176.094 -1.050 0.000 1.024 151 V CA 0.184 62.065 62.300 -0.699 0.000 0.861 151 V CB 0.517 32.100 31.823 -0.401 0.000 0.985 151 V HN 1.202 nan 8.190 nan 0.000 0.436 152 G N 4.886 113.337 108.800 -0.582 0.000 2.260 152 G HA2 0.087 4.049 3.960 0.002 0.000 0.250 152 G HA3 0.087 4.049 3.960 0.002 0.000 0.250 152 G C -1.254 173.774 174.900 0.213 0.000 1.340 152 G CA -0.712 44.153 45.100 -0.392 0.000 1.056 152 G HN 0.587 nan 8.290 nan 0.000 0.471 153 E N -0.510 119.934 120.200 0.406 0.000 2.248 153 E HA 0.685 5.037 4.350 0.002 0.000 0.267 153 E C -0.936 176.104 176.600 0.734 0.000 0.877 153 E CA -0.636 56.130 56.400 0.610 0.000 0.759 153 E CB 2.668 32.721 29.700 0.588 0.000 1.182 153 E HN 0.463 nan 8.360 nan 0.000 0.418 154 I N 1.531 122.491 120.570 0.651 0.000 2.582 154 I HA 0.613 4.785 4.170 0.002 0.000 0.292 154 I C 0.105 176.361 176.117 0.231 0.000 1.066 154 I CA -0.563 60.991 61.300 0.424 0.000 1.053 154 I CB 2.192 40.328 38.000 0.226 0.000 1.241 154 I HN 0.632 nan 8.210 nan 0.000 0.421 155 G N 2.036 110.811 108.800 -0.041 0.000 2.788 155 G HA2 0.436 4.398 3.960 0.002 0.000 0.293 155 G HA3 0.436 4.398 3.960 0.002 0.000 0.293 155 G C -1.158 173.104 174.900 -1.063 0.000 1.392 155 G CA -0.468 44.191 45.100 -0.734 0.000 0.810 155 G HN 0.534 nan 8.290 nan 0.000 0.508 156 D N -1.104 118.211 120.400 -1.808 0.000 2.689 156 D HA -0.161 4.480 4.640 0.002 0.000 0.237 156 D C 0.036 175.995 176.300 -0.568 0.000 1.148 156 D CA 0.899 54.346 54.000 -0.923 0.000 0.656 156 D CB -0.783 39.926 40.800 -0.151 0.000 1.050 156 D HN 0.412 nan 8.370 nan 0.000 0.426 157 L N 0.551 121.221 121.223 -0.921 0.000 2.276 157 L HA 0.415 4.757 4.340 0.002 0.000 0.286 157 L C -0.709 175.888 176.870 -0.455 0.000 1.061 157 L CA -0.494 54.176 54.840 -0.284 0.000 0.807 157 L CB 0.481 42.496 42.059 -0.074 0.000 1.177 157 L HN -0.052 nan 8.230 nan 0.000 0.429 158 Y N 4.924 125.216 120.300 -0.013 0.000 2.492 158 Y HA 0.571 5.122 4.550 0.002 0.000 0.346 158 Y C -0.271 175.391 175.900 -0.396 0.000 0.997 158 Y CA -0.705 57.200 58.100 -0.325 0.000 1.025 158 Y CB 2.162 40.219 38.460 -0.672 0.000 1.263 158 Y HN 0.487 nan 8.280 nan 0.000 0.454 159 M N 3.521 122.922 119.600 -0.333 0.000 2.267 159 M HA 0.445 4.926 4.480 0.002 0.000 0.289 159 M C -2.162 174.048 176.300 -0.150 0.000 1.043 159 M CA -0.318 54.922 55.300 -0.101 0.000 0.928 159 M CB 1.855 34.473 32.600 0.030 0.000 1.613 159 M HN 0.699 nan 8.290 nan 0.000 0.450 160 W N 2.855 124.264 121.300 0.182 0.000 2.627 160 W HA 0.276 4.937 4.660 0.002 0.000 0.339 160 W C 0.133 176.750 176.519 0.163 0.000 1.058 160 W CA -0.458 56.975 57.345 0.146 0.000 1.223 160 W CB 1.470 30.989 29.460 0.097 0.000 1.389 160 W HN 0.672 nan 8.180 nan 0.000 0.541 161 D N 0.115 120.723 120.400 0.347 0.000 2.413 161 D HA 0.013 4.654 4.640 0.002 0.000 0.237 161 D C 0.173 176.589 176.300 0.194 0.000 1.171 161 D CA 0.108 54.261 54.000 0.255 0.000 0.839 161 D CB -0.155 40.750 40.800 0.173 0.000 0.950 161 D HN 0.153 nan 8.370 nan 0.000 0.499 162 S N -1.902 113.919 115.700 0.202 0.000 2.651 162 S HA 0.547 5.019 4.470 0.002 0.000 0.279 162 S C -0.701 173.901 174.600 0.002 0.000 1.148 162 S CA -0.971 57.270 58.200 0.068 0.000 0.837 162 S CB 1.670 64.888 63.200 0.031 0.000 1.138 162 S HN -0.088 nan 8.310 nan 0.000 0.478 163 V N 2.374 122.238 119.914 -0.084 0.000 2.389 163 V HA 0.312 4.433 4.120 0.002 0.000 0.264 163 V C -0.472 175.510 176.094 -0.187 0.000 1.049 163 V CA -0.535 61.680 62.300 -0.142 0.000 0.932 163 V CB 0.274 32.006 31.823 -0.152 0.000 1.011 163 V HN 0.705 nan 8.190 nan 0.000 0.475 164 L N 9.892 130.953 121.223 -0.270 0.000 2.416 164 L HA 0.360 4.702 4.340 0.002 0.000 0.272 164 L C -1.635 175.052 176.870 -0.305 0.000 1.161 164 L CA -1.272 53.341 54.840 -0.378 0.000 0.845 164 L CB 0.388 42.090 42.059 -0.594 0.000 1.119 164 L HN 0.435 nan 8.230 nan 0.000 0.464 165 P HA 0.214 nan 4.420 nan 0.000 0.274 165 P C -2.342 174.761 177.300 -0.330 0.000 1.246 165 P CA -1.596 61.372 63.100 -0.220 0.000 0.795 165 P CB 0.254 31.853 31.700 -0.168 0.000 1.006 166 P HA -0.220 nan 4.420 nan 0.000 0.216 166 P C 1.614 178.672 177.300 -0.403 0.000 1.153 166 P CA 1.777 64.586 63.100 -0.485 0.000 0.858 166 P CB -0.190 31.436 31.700 -0.124 0.000 0.789 167 E N -0.550 119.503 120.200 -0.244 0.000 2.118 167 E HA -0.220 4.131 4.350 0.002 0.000 0.195 167 E C 1.359 177.818 176.600 -0.235 0.000 0.992 167 E CA 1.396 57.681 56.400 -0.193 0.000 0.804 167 E CB -1.362 28.258 29.700 -0.134 0.000 0.741 167 E HN 0.266 nan 8.360 nan 0.000 0.458 168 N N 1.009 119.531 118.700 -0.296 0.000 2.270 168 N HA 0.018 4.759 4.740 0.002 0.000 0.181 168 N C 2.120 177.396 175.510 -0.390 0.000 1.016 168 N CA 0.781 53.628 53.050 -0.337 0.000 0.870 168 N CB -0.199 38.039 38.487 -0.416 0.000 0.979 168 N HN 0.284 nan 8.380 nan 0.000 0.431 169 I N 0.702 120.979 120.570 -0.488 0.000 2.252 169 I HA -0.174 3.997 4.170 0.002 0.000 0.245 169 I C 1.951 177.890 176.117 -0.296 0.000 1.102 169 I CA 0.730 61.730 61.300 -0.500 0.000 1.385 169 I CB -0.135 37.285 38.000 -0.965 0.000 1.064 169 I HN 0.049 nan 8.210 nan 0.000 0.414 170 L N -0.234 120.819 121.223 -0.284 0.000 2.093 170 L HA -0.167 4.175 4.340 0.002 0.000 0.208 170 L C 2.683 179.508 176.870 -0.076 0.000 1.085 170 L CA 1.061 55.843 54.840 -0.097 0.000 0.755 170 L CB -0.595 41.418 42.059 -0.076 0.000 0.904 170 L HN 0.193 nan 8.230 nan 0.000 0.435 171 S N 0.183 115.806 115.700 -0.129 0.000 2.370 171 S HA -0.203 4.268 4.470 0.002 0.000 0.226 171 S C 2.207 176.738 174.600 -0.114 0.000 1.033 171 S CA 1.363 59.492 58.200 -0.118 0.000 1.011 171 S CB -0.269 62.856 63.200 -0.125 0.000 0.852 171 S HN 0.513 nan 8.310 nan 0.000 0.457 172 A N 0.596 123.359 122.820 -0.096 0.000 1.902 172 A HA -0.132 4.189 4.320 0.002 0.000 0.217 172 A C 1.980 179.464 177.584 -0.167 0.000 1.181 172 A CA 1.688 53.710 52.037 -0.026 0.000 0.623 172 A CB -0.996 18.102 19.000 0.164 0.000 0.818 172 A HN 0.582 nan 8.150 nan 0.000 0.443 173 Y N 0.794 120.819 120.300 -0.459 0.000 2.165 173 Y HA -0.211 4.340 4.550 0.002 0.000 0.286 173 Y C 2.195 177.850 175.900 -0.409 0.000 1.155 173 Y CA 2.205 59.819 58.100 -0.810 0.000 1.164 173 Y CB -0.569 37.628 38.460 -0.439 0.000 0.978 173 Y HN 0.466 nan 8.280 nan 0.000 0.513 174 Q N -0.652 118.922 119.800 -0.377 0.000 2.472 174 Q HA 0.157 4.498 4.340 0.002 0.000 0.208 174 Q C 1.344 177.190 176.000 -0.256 0.000 0.958 174 Q CA 0.675 56.255 55.803 -0.372 0.000 0.932 174 Q CB 0.101 28.710 28.738 -0.216 0.000 1.007 174 Q HN 0.704 nan 8.270 nan 0.000 0.508 175 G N 1.006 109.684 108.800 -0.205 0.000 2.144 175 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 175 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 175 G C 0.379 175.231 174.900 -0.080 0.000 0.988 175 G CA 0.318 45.344 45.100 -0.123 0.000 0.659 175 G HN 0.351 nan 8.290 nan 0.000 0.522 176 T N -0.366 114.133 114.554 -0.092 0.000 3.444 176 T HA 0.614 4.965 4.350 0.002 0.000 0.265 176 T C -2.063 172.586 174.700 -0.086 0.000 1.537 176 T CA -1.228 60.829 62.100 -0.072 0.000 1.530 176 T CB 2.120 70.950 68.868 -0.064 0.000 0.958 176 T HN 0.259 nan 8.240 nan 0.000 0.684 177 P HA 0.281 nan 4.420 nan 0.000 0.271 177 P C -0.033 177.231 177.300 -0.060 0.000 1.218 177 P CA -0.640 62.371 63.100 -0.147 0.000 0.780 177 P CB 0.818 32.211 31.700 -0.511 0.000 0.901 178 L N 4.460 125.724 121.223 0.068 0.000 2.483 178 L HA 0.193 4.535 4.340 0.002 0.000 0.276 178 L C -1.782 175.265 176.870 0.295 0.000 1.213 178 L CA -0.945 53.991 54.840 0.160 0.000 0.843 178 L CB -1.319 40.814 42.059 0.123 0.000 1.107 178 L HN 0.326 nan 8.230 nan 0.000 0.487 179 P HA 0.170 nan 4.420 nan 0.000 0.265 179 P C -1.267 176.164 177.300 0.219 0.000 1.187 179 P CA -0.062 63.144 63.100 0.175 0.000 0.766 179 P CB 0.586 32.367 31.700 0.134 0.000 0.820 180 A N 2.764 125.566 122.820 -0.030 0.000 2.330 180 A HA 0.397 4.718 4.320 0.002 0.000 0.313 180 A C 0.690 178.181 177.584 -0.156 0.000 1.124 180 A CA -0.524 51.242 52.037 -0.453 0.000 0.774 180 A CB 0.582 18.921 19.000 -1.102 0.000 1.198 180 A HN 0.588 nan 8.150 nan 0.000 0.465 181 N N 2.269 120.938 118.700 -0.051 0.000 2.336 181 N HA 0.049 4.790 4.740 0.002 0.000 0.189 181 N C 0.595 176.131 175.510 0.043 0.000 1.113 181 N CA 0.662 53.735 53.050 0.039 0.000 0.858 181 N CB -0.143 38.403 38.487 0.098 0.000 0.970 181 N HN 0.600 nan 8.380 nan 0.000 0.471 182 I N -0.769 119.813 120.570 0.021 0.000 3.136 182 I HA 0.231 4.402 4.170 0.002 0.000 0.262 182 I C 0.158 176.301 176.117 0.043 0.000 1.132 182 I CA 0.365 61.703 61.300 0.063 0.000 1.450 182 I CB 0.309 38.377 38.000 0.112 0.000 1.315 182 I HN -0.079 nan 8.210 nan 0.000 0.460 183 L N 0.914 122.134 121.223 -0.004 0.000 2.431 183 L HA 0.485 4.827 4.340 0.002 0.000 0.266 183 L C -1.499 175.330 176.870 -0.069 0.000 0.978 183 L CA -0.555 54.286 54.840 0.003 0.000 0.822 183 L CB 2.498 44.607 42.059 0.084 0.000 1.310 183 L HN -0.031 nan 8.230 nan 0.000 0.409 184 D N 1.371 121.742 120.400 -0.049 0.000 2.686 184 D HA 0.064 4.705 4.640 0.002 0.000 0.249 184 D C 0.210 176.461 176.300 -0.082 0.000 1.260 184 D CA -0.456 53.524 54.000 -0.034 0.000 0.910 184 D CB 1.688 42.526 40.800 0.064 0.000 1.323 184 D HN 0.623 nan 8.370 nan 0.000 0.561 185 W N 3.346 124.275 121.300 -0.618 0.000 2.364 185 W HA -0.153 4.508 4.660 0.002 0.000 0.281 185 W C 0.879 177.290 176.519 -0.181 0.000 1.219 185 W CA 0.858 57.923 57.345 -0.467 0.000 1.220 185 W CB 0.501 29.529 29.460 -0.720 0.000 1.127 185 W HN 0.575 nan 8.180 nan 0.000 0.556 186 Q N -0.786 119.051 119.800 0.063 0.000 2.360 186 Q HA 0.145 4.487 4.340 0.002 0.000 0.202 186 Q C 0.389 176.383 176.000 -0.010 0.000 0.915 186 Q CA 0.380 56.212 55.803 0.048 0.000 0.943 186 Q CB 0.533 29.375 28.738 0.174 0.000 1.064 186 Q HN 0.091 nan 8.270 nan 0.000 0.511 187 A N 0.941 123.737 122.820 -0.041 0.000 3.464 187 A HA 0.332 4.653 4.320 0.002 0.000 0.243 187 A C -1.353 176.155 177.584 -0.126 0.000 1.100 187 A CA -0.506 51.505 52.037 -0.044 0.000 0.957 187 A CB 0.169 19.179 19.000 0.017 0.000 1.340 187 A HN 0.174 nan 8.150 nan 0.000 0.645 188 L N 0.961 122.088 121.223 -0.160 0.000 2.295 188 L HA 0.621 4.962 4.340 0.002 0.000 0.285 188 L C -0.303 176.472 176.870 -0.159 0.000 1.035 188 L CA -0.269 54.486 54.840 -0.142 0.000 0.806 188 L CB 1.384 43.348 42.059 -0.158 0.000 1.214 188 L HN 0.467 nan 8.230 nan 0.000 0.426 189 N N 3.906 122.449 118.700 -0.262 0.000 2.469 189 N HA 0.392 5.133 4.740 0.002 0.000 0.253 189 N C -1.576 173.928 175.510 -0.009 0.000 0.970 189 N CA -0.200 52.676 53.050 -0.289 0.000 0.940 189 N CB 0.490 38.710 38.487 -0.445 0.000 1.128 189 N HN 0.493 nan 8.380 nan 0.000 0.503 190 Y N -0.185 120.085 120.300 -0.051 0.000 2.615 190 Y HA 0.673 5.224 4.550 0.002 0.000 0.341 190 Y C -1.147 174.730 175.900 -0.037 0.000 1.089 190 Y CA -1.135 56.948 58.100 -0.028 0.000 1.049 190 Y CB 1.222 39.706 38.460 0.040 0.000 1.296 190 Y HN 0.256 nan 8.280 nan 0.000 0.470 191 E N 2.311 122.555 120.200 0.074 0.000 2.244 191 E HA 0.443 4.794 4.350 0.002 0.000 0.260 191 E C -1.316 175.279 176.600 -0.009 0.000 0.884 191 E CA -0.624 55.766 56.400 -0.017 0.000 0.777 191 E CB 2.566 32.234 29.700 -0.053 0.000 1.197 191 E HN 0.578 nan 8.360 nan 0.000 0.416 192 I N 3.418 123.998 120.570 0.018 0.000 2.441 192 I HA 0.192 4.363 4.170 0.002 0.000 0.287 192 I C 0.115 176.138 176.117 -0.156 0.000 1.049 192 I CA -0.238 61.005 61.300 -0.095 0.000 1.381 192 I CB 0.335 38.325 38.000 -0.017 0.000 1.409 192 I HN 0.239 nan 8.210 nan 0.000 0.523 193 R N 4.713 125.037 120.500 -0.293 0.000 2.561 193 R HA 0.606 4.947 4.340 0.002 0.000 0.297 193 R C 0.204 176.424 176.300 -0.133 0.000 0.969 193 R CA -0.285 55.647 56.100 -0.280 0.000 0.879 193 R CB 1.478 31.413 30.300 -0.608 0.000 1.178 193 R HN 0.906 nan 8.270 nan 0.000 0.445 194 G N 2.083 110.880 108.800 -0.004 0.000 2.539 194 G HA2 -0.361 3.600 3.960 0.002 0.000 0.256 194 G HA3 -0.361 3.600 3.960 0.002 0.000 0.256 194 G C -1.091 173.889 174.900 0.133 0.000 1.233 194 G CA -0.069 45.081 45.100 0.084 0.000 0.936 194 G HN 0.532 nan 8.290 nan 0.000 0.571 195 Y N 1.432 121.736 120.300 0.006 0.000 2.650 195 Y HA 0.564 5.115 4.550 0.002 0.000 0.343 195 Y C 0.251 176.126 175.900 -0.042 0.000 1.078 195 Y CA -0.970 57.126 58.100 -0.008 0.000 1.356 195 Y CB 0.068 38.537 38.460 0.014 0.000 1.204 195 Y HN 0.575 nan 8.280 nan 0.000 0.508 196 V N 7.135 126.973 119.914 -0.127 0.000 2.686 196 V HA 0.458 4.579 4.120 0.002 0.000 0.306 196 V C -0.624 175.334 176.094 -0.226 0.000 1.065 196 V CA -0.958 61.124 62.300 -0.363 0.000 0.894 196 V CB 2.146 33.681 31.823 -0.480 0.000 1.004 196 V HN 0.337 nan 8.190 nan 0.000 0.424 197 I N 4.843 125.264 120.570 -0.247 0.000 2.509 197 I HA 0.511 4.682 4.170 0.002 0.000 0.293 197 I C -0.195 175.904 176.117 -0.030 0.000 1.020 197 I CA -0.638 60.603 61.300 -0.097 0.000 1.088 197 I CB 2.161 40.096 38.000 -0.108 0.000 1.267 197 I HN 0.484 nan 8.210 nan 0.000 0.430 198 I N 6.069 126.645 120.570 0.010 0.000 2.342 198 I HA 0.268 4.440 4.170 0.002 0.000 0.291 198 I C 0.311 176.417 176.117 -0.018 0.000 1.010 198 I CA -0.326 60.961 61.300 -0.022 0.000 1.308 198 I CB 0.553 38.514 38.000 -0.065 0.000 1.400 198 I HN 0.335 nan 8.210 nan 0.000 0.488 199 K N 6.633 127.028 120.400 -0.008 0.000 2.443 199 K HA 0.554 4.876 4.320 0.002 0.000 0.251 199 K C -2.647 173.957 176.600 0.006 0.000 0.972 199 K CA -2.081 54.214 56.287 0.013 0.000 0.833 199 K CB 1.980 34.508 32.500 0.047 0.000 1.317 199 K HN 0.085 nan 8.250 nan 0.000 0.441 200 P HA 0.017 nan 4.420 nan 0.000 0.267 200 P C -0.431 176.850 177.300 -0.031 0.000 1.200 200 P CA -0.471 62.619 63.100 -0.015 0.000 0.772 200 P CB 0.345 32.039 31.700 -0.010 0.000 0.855 201 L N 4.878 126.037 121.223 -0.108 0.000 2.385 201 L HA 0.129 4.471 4.340 0.002 0.000 0.281 201 L C 0.699 177.401 176.870 -0.281 0.000 1.106 201 L CA 0.322 54.983 54.840 -0.299 0.000 0.856 201 L CB 0.075 41.892 42.059 -0.404 0.000 1.186 201 L HN 0.257 nan 8.230 nan 0.000 0.453 202 V N 3.098 122.880 119.914 -0.220 0.000 3.528 202 V HA 0.155 4.276 4.120 0.002 0.000 0.294 202 V C 0.800 176.913 176.094 0.032 0.000 1.404 202 V CA 0.184 62.459 62.300 -0.041 0.000 1.065 202 V CB -0.312 31.566 31.823 0.091 0.000 0.904 202 V HN 0.926 nan 8.190 nan 0.000 0.435 203 W N -0.634 120.689 121.300 0.038 0.000 3.132 203 W HA 0.634 5.295 4.660 0.002 0.000 0.364 203 W C -0.089 176.394 176.519 -0.060 0.000 1.129 203 W CA -0.434 56.898 57.345 -0.021 0.000 1.815 203 W CB -0.514 28.909 29.460 -0.063 0.000 1.099 203 W HN 0.056 nan 8.180 nan 0.000 0.605 204 V N 0.000 119.817 119.914 -0.162 0.000 2.409 204 V HA 0.000 4.121 4.120 0.002 0.000 0.244 204 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 204 V CB 0.000 31.676 31.823 -0.245 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556