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 3kwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGASWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEILA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 P HA 0.190 nan 4.420 nan 0.000 0.268 2 P C -0.023 177.329 177.300 0.086 0.000 1.205 2 P CA 0.147 63.261 63.100 0.022 0.000 0.771 2 P CB 1.117 32.783 31.700 -0.058 0.000 0.858 3 D N -0.103 120.313 120.400 0.027 0.000 2.218 3 D HA -0.052 4.581 4.640 -0.012 0.000 0.204 3 D C -0.034 176.276 176.300 0.018 0.000 0.976 3 D CA 1.346 55.375 54.000 0.047 0.000 0.853 3 D CB 0.201 40.988 40.800 -0.021 0.000 0.939 3 D HN 0.270 nan 8.370 nan 0.000 0.481 4 S N -1.098 114.492 115.700 -0.182 0.000 2.540 4 S HA 0.576 5.039 4.470 -0.012 0.000 0.275 4 S C -1.001 173.238 174.600 -0.602 0.000 1.123 4 S CA -0.948 56.994 58.200 -0.430 0.000 0.907 4 S CB 2.620 65.668 63.200 -0.252 0.000 1.081 4 S HN 0.025 nan 8.310 nan 0.000 0.476 5 V N 0.081 119.463 119.914 -0.886 0.000 3.007 5 V HA 0.921 5.034 4.120 -0.012 0.000 0.311 5 V C -2.058 173.759 176.094 -0.463 0.000 1.120 5 V CA -0.651 61.242 62.300 -0.678 0.000 0.980 5 V CB 2.380 33.764 31.823 -0.731 0.000 1.033 5 V HN 0.853 nan 8.190 nan 0.000 0.429 6 D N 2.735 122.887 120.400 -0.413 0.000 2.365 6 D HA 0.293 4.926 4.640 -0.012 0.000 0.235 6 D C -0.103 176.069 176.300 -0.215 0.000 1.368 6 D CA -0.319 53.555 54.000 -0.209 0.000 1.001 6 D CB 0.989 41.706 40.800 -0.139 0.000 1.364 6 D HN 0.690 nan 8.370 nan 0.000 0.577 7 W N 2.630 123.923 121.300 -0.012 0.000 2.525 7 W HA 0.014 4.672 4.660 -0.004 0.000 0.259 7 W C 2.159 178.684 176.519 0.009 0.000 1.253 7 W CA 0.092 57.440 57.345 0.005 0.000 1.262 7 W CB 0.169 29.647 29.460 0.029 0.000 1.122 7 W HN 0.306 nan 8.180 nan 0.000 0.607 8 R N 0.461 121.064 120.500 0.172 0.000 2.105 8 R HA -0.177 4.156 4.340 -0.012 0.000 0.239 8 R C 1.619 177.952 176.300 0.055 0.000 1.135 8 R CA 1.651 57.809 56.100 0.097 0.000 0.967 8 R CB -0.555 29.747 30.300 0.004 0.000 0.861 8 R HN 0.354 nan 8.270 nan 0.000 0.442 9 E N 0.390 120.590 120.200 -0.000 0.000 2.338 9 E HA -0.132 4.211 4.350 -0.012 0.000 0.197 9 E C 1.050 177.650 176.600 -0.000 0.000 1.007 9 E CA 0.733 57.117 56.400 -0.026 0.000 0.849 9 E CB 0.161 29.811 29.700 -0.083 0.000 0.774 9 E HN 0.035 nan 8.360 nan 0.000 0.506 10 K N -0.424 120.006 120.400 0.050 0.000 2.410 10 K HA 0.118 4.431 4.320 -0.012 0.000 0.200 10 K C 0.582 177.266 176.600 0.139 0.000 1.023 10 K CA 0.365 56.717 56.287 0.108 0.000 1.149 10 K CB 0.605 33.237 32.500 0.220 0.000 0.859 10 K HN 0.177 nan 8.250 nan 0.000 0.514 11 G N -0.063 108.806 108.800 0.115 0.000 2.225 11 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.267 11 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.267 11 G C 0.725 175.697 174.900 0.120 0.000 1.024 11 G CA 0.540 45.702 45.100 0.103 0.000 0.784 11 G HN 0.413 nan 8.290 nan 0.000 0.507 12 C N -0.239 119.160 119.300 0.164 0.000 2.974 12 C HA 0.535 4.989 4.460 -0.012 0.000 0.282 12 C C 0.978 176.039 174.990 0.119 0.000 1.292 12 C CA -0.016 59.085 59.018 0.139 0.000 1.710 12 C CB -0.494 27.356 27.740 0.183 0.000 2.036 12 C HN 0.416 nan 8.230 nan 0.000 0.629 13 V N 1.568 121.566 119.914 0.139 0.000 2.531 13 V HA 0.432 4.545 4.120 -0.012 0.000 0.301 13 V C 0.498 176.672 176.094 0.132 0.000 1.034 13 V CA -0.299 62.089 62.300 0.147 0.000 0.865 13 V CB 1.789 33.735 31.823 0.206 0.000 0.995 13 V HN 0.434 nan 8.190 nan 0.000 0.424 14 T N 1.144 115.765 114.554 0.112 0.000 2.770 14 T HA 0.381 4.724 4.350 -0.012 0.000 0.281 14 T C 0.160 174.932 174.700 0.120 0.000 0.981 14 T CA -0.633 61.529 62.100 0.105 0.000 0.955 14 T CB 0.778 69.697 68.868 0.084 0.000 1.060 14 T HN 0.561 nan 8.240 nan 0.000 0.531 15 E N 0.467 120.741 120.200 0.122 0.000 2.415 15 E HA 0.132 4.475 4.350 -0.012 0.000 0.262 15 E C -0.018 176.605 176.600 0.039 0.000 1.038 15 E CA -0.068 56.419 56.400 0.146 0.000 0.921 15 E CB 0.777 30.600 29.700 0.204 0.000 0.950 15 E HN 0.479 nan 8.360 nan 0.000 0.438 16 V N 4.740 124.594 119.914 -0.100 0.000 2.617 16 V HA -0.102 4.011 4.120 -0.012 0.000 0.304 16 V C 0.871 176.834 176.094 -0.219 0.000 1.040 16 V CA 0.670 62.780 62.300 -0.316 0.000 1.149 16 V CB 0.203 31.670 31.823 -0.594 0.000 0.914 16 V HN 0.429 nan 8.190 nan 0.000 0.487 17 K N 3.630 123.875 120.400 -0.259 0.000 2.210 17 K HA 0.448 4.761 4.320 -0.012 0.000 0.236 17 K C -0.942 175.478 176.600 -0.300 0.000 1.016 17 K CA -0.745 55.382 56.287 -0.268 0.000 0.913 17 K CB 1.636 33.865 32.500 -0.451 0.000 1.141 17 K HN 0.593 nan 8.250 nan 0.000 0.462 18 Y N 2.005 122.093 120.300 -0.354 0.000 2.426 18 Y HA 0.062 4.607 4.550 -0.009 0.000 0.325 18 Y C 1.283 177.096 175.900 -0.145 0.000 0.989 18 Y CA -0.306 57.692 58.100 -0.169 0.000 1.284 18 Y CB 0.973 39.448 38.460 0.025 0.000 1.104 18 Y HN 0.594 nan 8.280 nan 0.000 0.481 19 Q N 4.279 123.771 119.800 -0.514 0.000 2.297 19 Q HA 0.197 4.530 4.340 -0.012 0.000 0.204 19 Q C 1.294 177.306 176.000 0.020 0.000 0.962 19 Q CA 0.894 56.625 55.803 -0.121 0.000 0.879 19 Q CB 0.083 28.811 28.738 -0.016 0.000 0.947 19 Q HN 0.908 nan 8.270 nan 0.000 0.462 20 G N 1.781 110.247 108.800 -0.557 0.000 2.596 20 G HA2 -0.455 3.498 3.960 -0.012 0.000 0.295 20 G HA3 -0.455 3.498 3.960 -0.012 0.000 0.295 20 G C 0.598 175.435 174.900 -0.104 0.000 1.240 20 G CA 1.245 46.149 45.100 -0.326 0.000 0.985 20 G HN 0.849 nan 8.290 nan 0.000 0.555 21 S N -1.308 114.393 115.700 0.001 0.000 2.634 21 S HA 0.356 4.819 4.470 -0.012 0.000 0.221 21 S C 0.823 175.448 174.600 0.042 0.000 0.952 21 S CA 0.834 59.036 58.200 0.003 0.000 0.930 21 S CB -0.299 62.902 63.200 0.003 0.000 0.780 21 S HN 1.530 nan 8.310 nan 0.000 0.498 22 c N 2.551 121.208 118.600 0.094 0.000 2.273 22 c HA 0.766 5.329 4.570 -0.012 0.000 0.328 22 c C 1.322 175.523 174.090 0.184 0.000 1.275 22 c CA -0.567 55.842 56.329 0.133 0.000 1.704 22 c CB -0.544 42.055 42.510 0.148 0.000 2.326 22 c HN 0.599 nan 8.230 nan 0.000 0.517 23 G N 4.746 113.647 108.800 0.168 0.000 3.090 23 G HA2 0.400 4.353 3.960 -0.012 0.000 0.259 23 G HA3 0.400 4.353 3.960 -0.012 0.000 0.259 23 G C 0.777 175.844 174.900 0.279 0.000 0.797 23 G CA 0.458 45.684 45.100 0.209 0.000 2.032 23 G HN 1.275 nan 8.290 nan 0.000 0.614 24 A N 0.794 123.733 122.820 0.198 0.000 2.460 24 A HA 0.334 4.647 4.320 -0.012 0.000 0.258 24 A C 2.298 179.721 177.584 -0.267 0.000 1.300 24 A CA 0.720 52.677 52.037 -0.135 0.000 0.913 24 A CB -0.141 18.785 19.000 -0.122 0.000 1.031 24 A HN 0.743 nan 8.150 nan 0.000 0.512 25 S N 0.576 116.295 115.700 0.033 0.000 2.387 25 S HA -0.250 4.213 4.470 -0.012 0.000 0.230 25 S C 1.917 176.409 174.600 -0.181 0.000 1.035 25 S CA 1.397 59.558 58.200 -0.067 0.000 1.014 25 S CB -1.021 62.022 63.200 -0.263 0.000 0.836 25 S HN 0.921 nan 8.310 nan 0.000 0.466 26 W N 2.375 123.561 121.300 -0.190 0.000 2.342 26 W HA 0.015 4.661 4.660 -0.023 0.000 0.297 26 W C 2.231 178.599 176.519 -0.252 0.000 1.213 26 W CA 0.933 58.135 57.345 -0.238 0.000 1.251 26 W CB -1.460 27.839 29.460 -0.267 0.000 1.136 26 W HN 0.456 nan 8.180 nan 0.000 0.526 27 A N 0.792 122.856 122.820 -1.260 0.000 1.897 27 A HA -0.044 4.269 4.320 -0.012 0.000 0.215 27 A C 1.949 179.073 177.584 -0.768 0.000 1.181 27 A CA 1.402 52.680 52.037 -1.265 0.000 0.620 27 A CB -1.403 16.560 19.000 -1.728 0.000 0.821 27 A HN 0.231 nan 8.150 nan 0.000 0.443 28 F N -0.038 119.592 119.950 -0.534 0.000 2.146 28 F HA -0.140 4.351 4.527 -0.060 0.000 0.298 28 F C 2.985 178.622 175.800 -0.272 0.000 1.096 28 F CA 1.450 59.221 58.000 -0.380 0.000 1.275 28 F CB -0.298 38.468 39.000 -0.389 0.000 1.008 28 F HN 0.267 nan 8.300 nan 0.000 0.480 29 S N 0.050 115.691 115.700 -0.098 0.000 2.370 29 S HA -0.227 4.236 4.470 -0.012 0.000 0.226 29 S C 2.260 176.840 174.600 -0.034 0.000 1.033 29 S CA 1.265 59.418 58.200 -0.079 0.000 1.011 29 S CB -0.547 62.590 63.200 -0.104 0.000 0.852 29 S HN 0.312 nan 8.310 nan 0.000 0.457 30 A N 1.366 124.109 122.820 -0.128 0.000 1.858 30 A HA -0.029 4.284 4.320 -0.012 0.000 0.216 30 A C 2.491 180.133 177.584 0.096 0.000 1.190 30 A CA 2.125 54.093 52.037 -0.116 0.000 0.617 30 A CB -1.395 17.355 19.000 -0.417 0.000 0.827 30 A HN 0.983 nan 8.150 nan 0.000 0.443 31 V N -1.460 118.427 119.914 -0.045 0.000 2.407 31 V HA -0.069 4.044 4.120 -0.012 0.000 0.248 31 V C 2.380 178.498 176.094 0.039 0.000 1.055 31 V CA 2.116 64.411 62.300 -0.007 0.000 1.049 31 V CB -1.904 29.861 31.823 -0.097 0.000 0.662 31 V HN 0.445 nan 8.190 nan 0.000 0.455 32 G N 0.209 109.029 108.800 0.033 0.000 2.446 32 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.217 32 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.217 32 G C 1.752 176.685 174.900 0.054 0.000 1.168 32 G CA 1.545 46.672 45.100 0.045 0.000 0.771 32 G HN 0.932 nan 8.290 nan 0.000 0.551 33 A N 0.152 123.028 122.820 0.094 0.000 1.902 33 A HA 0.097 4.410 4.320 -0.012 0.000 0.217 33 A C 2.356 179.959 177.584 0.032 0.000 1.181 33 A CA 1.639 53.726 52.037 0.083 0.000 0.623 33 A CB -0.410 18.713 19.000 0.205 0.000 0.818 33 A HN 0.407 nan 8.150 nan 0.000 0.443 34 L N 0.055 121.327 121.223 0.081 0.000 2.093 34 L HA -0.085 4.248 4.340 -0.012 0.000 0.208 34 L C 2.134 179.011 176.870 0.012 0.000 1.085 34 L CA 2.087 56.945 54.840 0.031 0.000 0.755 34 L CB -0.599 41.510 42.059 0.084 0.000 0.904 34 L HN 0.511 nan 8.230 nan 0.000 0.435 35 E N -0.491 119.723 120.200 0.025 0.000 2.097 35 E HA -0.268 4.075 4.350 -0.012 0.000 0.196 35 E C 2.189 178.788 176.600 -0.001 0.000 1.000 35 E CA 1.349 57.762 56.400 0.021 0.000 0.804 35 E CB -0.326 29.396 29.700 0.036 0.000 0.740 35 E HN 0.645 nan 8.360 nan 0.000 0.454 36 A N 1.065 123.866 122.820 -0.033 0.000 1.898 36 A HA -0.215 4.098 4.320 -0.012 0.000 0.216 36 A C 2.106 179.619 177.584 -0.118 0.000 1.181 36 A CA 1.158 53.140 52.037 -0.091 0.000 0.620 36 A CB -0.277 18.606 19.000 -0.195 0.000 0.819 36 A HN 0.108 nan 8.150 nan 0.000 0.442 37 Q N -0.803 118.931 119.800 -0.110 0.000 2.084 37 Q HA -0.153 4.180 4.340 -0.012 0.000 0.202 37 Q C 2.102 178.075 176.000 -0.046 0.000 0.978 37 Q CA 1.395 57.143 55.803 -0.093 0.000 0.844 37 Q CB -0.723 27.969 28.738 -0.077 0.000 0.898 37 Q HN 0.591 nan 8.270 nan 0.000 0.426 38 L N 1.440 122.649 121.223 -0.023 0.000 2.083 38 L HA -0.147 4.186 4.340 -0.012 0.000 0.209 38 L C 2.253 179.128 176.870 0.007 0.000 1.083 38 L CA 1.808 56.648 54.840 -0.000 0.000 0.752 38 L CB -0.410 41.658 42.059 0.015 0.000 0.899 38 L HN 0.017 nan 8.230 nan 0.000 0.433 39 K N -0.666 119.737 120.400 0.006 0.000 2.057 39 K HA -0.127 4.186 4.320 -0.012 0.000 0.206 39 K C 2.086 178.699 176.600 0.022 0.000 1.050 39 K CA 1.265 57.565 56.287 0.022 0.000 0.935 39 K CB -0.354 32.166 32.500 0.034 0.000 0.715 39 K HN 0.252 nan 8.250 nan 0.000 0.439 40 L N 1.722 122.946 121.223 0.002 0.000 2.012 40 L HA -0.182 4.151 4.340 -0.012 0.000 0.210 40 L C 2.514 179.393 176.870 0.014 0.000 1.073 40 L CA 1.826 56.670 54.840 0.008 0.000 0.748 40 L CB -0.890 41.150 42.059 -0.033 0.000 0.891 40 L HN 0.217 nan 8.230 nan 0.000 0.431 41 K N -1.231 119.172 120.400 0.006 0.000 2.076 41 K HA -0.103 4.210 4.320 -0.012 0.000 0.204 41 K C 1.828 178.438 176.600 0.017 0.000 1.051 41 K CA 1.662 57.955 56.287 0.010 0.000 0.949 41 K CB 0.068 32.571 32.500 0.005 0.000 0.726 41 K HN 0.453 nan 8.250 nan 0.000 0.443 42 T N -4.258 110.308 114.554 0.019 0.000 2.990 42 T HA 0.240 4.583 4.350 -0.012 0.000 0.250 42 T C 1.344 176.061 174.700 0.027 0.000 1.041 42 T CA 0.460 62.574 62.100 0.023 0.000 1.010 42 T CB 0.543 69.426 68.868 0.025 0.000 1.003 42 T HN 0.372 nan 8.240 nan 0.000 0.499 43 G N 1.532 110.350 108.800 0.030 0.000 2.184 43 G HA2 -0.253 3.700 3.960 -0.012 0.000 0.264 43 G HA3 -0.253 3.700 3.960 -0.012 0.000 0.264 43 G C -0.084 174.839 174.900 0.037 0.000 0.975 43 G CA 0.362 45.483 45.100 0.035 0.000 0.642 43 G HN 0.680 nan 8.290 nan 0.000 0.536 44 K N -0.329 120.093 120.400 0.036 0.000 2.206 44 K HA 0.634 4.947 4.320 -0.012 0.000 0.264 44 K C -0.677 175.949 176.600 0.043 0.000 0.967 44 K CA -1.016 55.295 56.287 0.040 0.000 0.844 44 K CB 2.089 34.612 32.500 0.039 0.000 1.099 44 K HN 0.078 nan 8.250 nan 0.000 0.441 45 L N 4.730 125.982 121.223 0.048 0.000 2.255 45 L HA 0.366 4.699 4.340 -0.012 0.000 0.289 45 L C -1.086 175.816 176.870 0.054 0.000 1.046 45 L CA -0.405 54.466 54.840 0.053 0.000 0.816 45 L CB 1.247 43.343 42.059 0.060 0.000 1.197 45 L HN 0.418 nan 8.230 nan 0.000 0.427 46 V N 4.028 123.974 119.914 0.053 0.000 2.569 46 V HA 0.568 4.681 4.120 -0.012 0.000 0.301 46 V C -0.142 175.986 176.094 0.056 0.000 1.044 46 V CA -0.291 62.042 62.300 0.056 0.000 0.874 46 V CB 1.976 33.833 31.823 0.056 0.000 1.002 46 V HN 0.795 nan 8.190 nan 0.000 0.424 47 S N 7.052 122.788 115.700 0.060 0.000 2.552 47 S HA 0.428 4.891 4.470 -0.012 0.000 0.289 47 S C -0.035 174.594 174.600 0.048 0.000 1.304 47 S CA -0.015 58.220 58.200 0.058 0.000 1.063 47 S CB 0.165 63.407 63.200 0.070 0.000 0.848 47 S HN 0.694 nan 8.310 nan 0.000 0.499 48 L N 1.926 123.167 121.223 0.030 0.000 2.352 48 L HA 0.424 4.757 4.340 -0.012 0.000 0.269 48 L C 0.759 177.606 176.870 -0.039 0.000 1.034 48 L CA -0.642 54.206 54.840 0.014 0.000 0.806 48 L CB 1.329 43.398 42.059 0.016 0.000 1.244 48 L HN 0.521 nan 8.230 nan 0.000 0.447 49 S N 0.782 116.448 115.700 -0.057 0.000 2.498 49 S HA 0.226 4.689 4.470 -0.012 0.000 0.314 49 S C 1.048 175.468 174.600 -0.300 0.000 1.141 49 S CA -0.135 57.974 58.200 -0.152 0.000 1.087 49 S CB 0.602 63.699 63.200 -0.172 0.000 1.178 49 S HN 0.683 nan 8.310 nan 0.000 0.533 50 A N 4.394 126.978 122.820 -0.393 0.000 1.940 50 A HA -0.154 4.159 4.320 -0.012 0.000 0.219 50 A C 2.092 179.356 177.584 -0.534 0.000 1.176 50 A CA 1.829 53.464 52.037 -0.671 0.000 0.631 50 A CB -0.673 17.520 19.000 -1.344 0.000 0.814 50 A HN 0.744 nan 8.150 nan 0.000 0.446 51 Q N 0.234 119.826 119.800 -0.347 0.000 2.119 51 Q HA -0.147 4.186 4.340 -0.012 0.000 0.201 51 Q C 1.821 177.465 176.000 -0.593 0.000 0.972 51 Q CA 1.975 57.586 55.803 -0.320 0.000 0.847 51 Q CB -0.617 28.032 28.738 -0.149 0.000 0.903 51 Q HN 0.822 nan 8.270 nan 0.000 0.433 52 N N -1.145 116.985 118.700 -0.951 0.000 2.094 52 N HA -0.184 4.549 4.740 -0.012 0.000 0.191 52 N C 1.530 176.800 175.510 -0.400 0.000 1.023 52 N CA 1.235 53.813 53.050 -0.788 0.000 0.857 52 N CB -0.059 38.152 38.487 -0.461 0.000 1.013 52 N HN 0.269 nan 8.380 nan 0.000 0.426 53 L N -0.002 120.976 121.223 -0.409 0.000 2.044 53 L HA -0.107 4.227 4.340 -0.012 0.000 0.205 53 L C 2.367 179.082 176.870 -0.259 0.000 1.075 53 L CA 0.603 55.200 54.840 -0.405 0.000 0.747 53 L CB -0.488 41.295 42.059 -0.460 0.000 0.903 53 L HN 0.088 nan 8.230 nan 0.000 0.435 54 V N 0.154 119.890 119.914 -0.297 0.000 2.287 54 V HA -0.318 3.795 4.120 -0.012 0.000 0.248 54 V C 1.985 178.078 176.094 -0.001 0.000 1.053 54 V CA 2.104 64.363 62.300 -0.069 0.000 1.027 54 V CB -0.487 31.262 31.823 -0.123 0.000 0.646 54 V HN 0.457 nan 8.190 nan 0.000 0.447 55 D N -1.518 118.844 120.400 -0.063 0.000 2.249 55 D HA -0.033 4.600 4.640 -0.012 0.000 0.205 55 D C 1.801 178.092 176.300 -0.015 0.000 0.962 55 D CA 1.267 55.274 54.000 0.011 0.000 0.860 55 D CB 0.024 40.896 40.800 0.120 0.000 0.955 55 D HN 0.517 nan 8.370 nan 0.000 0.505 56 c N -0.925 117.584 118.600 -0.151 0.000 2.937 56 c HA 0.218 4.781 4.570 -0.012 0.000 0.426 56 c C 1.326 175.101 174.090 -0.525 0.000 1.321 56 c CA -0.542 55.639 56.329 -0.248 0.000 2.082 56 c CB -0.024 42.352 42.510 -0.223 0.000 2.834 56 c HN 0.118 nan 8.230 nan 0.000 0.593 57 S N 2.234 117.503 115.700 -0.718 0.000 3.483 57 S HA 0.367 4.830 4.470 -0.012 0.000 0.274 57 S C 0.642 175.185 174.600 -0.095 0.000 1.289 57 S CA 0.196 58.019 58.200 -0.627 0.000 0.938 57 S CB -0.490 62.308 63.200 -0.670 0.000 1.453 57 S HN 0.708 nan 8.310 nan 0.000 0.494 58 T N 1.600 116.198 114.554 0.074 0.000 2.121 58 T HA 0.382 4.725 4.350 -0.012 0.000 0.197 58 T C 1.251 176.002 174.700 0.085 0.000 0.822 58 T CA -0.115 62.020 62.100 0.059 0.000 1.195 58 T CB -0.494 68.397 68.868 0.039 0.000 3.009 58 T HN 0.308 nan 8.240 nan 0.000 0.449 59 E N 1.071 121.294 120.200 0.038 0.000 2.097 59 E HA -0.146 4.197 4.350 -0.012 0.000 0.196 59 E C 2.240 178.813 176.600 -0.044 0.000 1.000 59 E CA 1.844 58.241 56.400 -0.005 0.000 0.804 59 E CB -0.672 29.021 29.700 -0.012 0.000 0.740 59 E HN 0.403 nan 8.360 nan 0.000 0.454 60 K N -0.961 119.390 120.400 -0.083 0.000 2.152 60 K HA -0.150 4.163 4.320 -0.012 0.000 0.206 60 K C 1.793 178.110 176.600 -0.471 0.000 1.048 60 K CA 1.614 57.711 56.287 -0.316 0.000 0.933 60 K CB -0.727 31.469 32.500 -0.507 0.000 0.721 60 K HN 0.511 nan 8.250 nan 0.000 0.447 61 Y N -0.633 119.650 120.300 -0.029 0.000 2.468 61 Y HA 0.311 4.857 4.550 -0.007 0.000 0.268 61 Y C 1.749 177.612 175.900 -0.061 0.000 1.177 61 Y CA 0.041 58.117 58.100 -0.040 0.000 1.265 61 Y CB 0.248 38.692 38.460 -0.026 0.000 1.103 61 Y HN 0.316 nan 8.280 nan 0.000 0.522 62 G N 0.486 109.295 108.800 0.014 0.000 2.155 62 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.257 62 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.257 62 G C -0.068 174.855 174.900 0.039 0.000 0.983 62 G CA 0.074 45.195 45.100 0.034 0.000 0.676 62 G HN 0.307 nan 8.290 nan 0.000 0.528 63 N N 0.021 118.676 118.700 -0.075 0.000 2.492 63 N HA 0.553 5.287 4.740 -0.012 0.000 0.289 63 N C 0.699 176.055 175.510 -0.258 0.000 1.133 63 N CA -0.310 52.527 53.050 -0.354 0.000 0.961 63 N CB 1.050 39.197 38.487 -0.568 0.000 1.186 63 N HN 0.256 nan 8.380 nan 0.000 0.493 64 K N 0.541 120.741 120.400 -0.332 0.000 2.706 64 K HA 0.236 4.549 4.320 -0.012 0.000 0.203 64 K C 0.807 177.386 176.600 -0.035 0.000 1.102 64 K CA -0.303 55.894 56.287 -0.150 0.000 1.058 64 K CB 0.684 33.092 32.500 -0.153 0.000 0.779 64 K HN 0.802 nan 8.250 nan 0.000 0.483 65 G N 1.505 110.353 108.800 0.080 0.000 2.634 65 G HA2 -0.410 3.543 3.960 -0.012 0.000 0.318 65 G HA3 -0.410 3.543 3.960 -0.012 0.000 0.318 65 G C 1.084 176.172 174.900 0.314 0.000 1.207 65 G CA 0.619 45.880 45.100 0.268 0.000 0.987 65 G HN 0.362 nan 8.290 nan 0.000 0.547 66 c N 1.621 120.322 118.600 0.169 0.000 2.472 66 c HA 0.157 4.720 4.570 -0.012 0.000 0.278 66 c C 2.134 176.299 174.090 0.125 0.000 1.447 66 c CA 0.987 57.408 56.329 0.154 0.000 1.773 66 c CB -1.231 41.330 42.510 0.085 0.000 1.793 66 c HN 0.565 nan 8.230 nan 0.000 0.544 67 N N 0.633 119.376 118.700 0.072 0.000 2.268 67 N HA 0.289 5.022 4.740 -0.012 0.000 0.204 67 N C 0.732 176.208 175.510 -0.056 0.000 1.124 67 N CA 0.896 53.952 53.050 0.009 0.000 0.838 67 N CB 0.516 38.989 38.487 -0.023 0.000 0.994 67 N HN 0.630 nan 8.380 nan 0.000 0.489 68 G N -1.321 107.456 108.800 -0.038 0.000 2.423 68 G HA2 0.339 4.292 3.960 -0.012 0.000 0.684 68 G HA3 0.339 4.292 3.960 -0.012 0.000 0.684 68 G C -0.452 173.857 174.900 -0.985 0.000 1.309 68 G CA -0.540 44.391 45.100 -0.282 0.000 0.950 68 G HN 0.503 nan 8.290 nan 0.000 0.587 69 G N -1.850 106.059 108.800 -1.484 0.000 2.325 69 G HA2 0.687 4.640 3.960 -0.012 0.000 0.295 69 G HA3 0.687 4.640 3.960 -0.012 0.000 0.295 69 G C -1.688 172.383 174.900 -1.383 0.000 1.274 69 G CA -0.284 43.699 45.100 -1.861 0.000 0.857 69 G HN 1.244 nan 8.290 nan 0.000 0.499 70 F N -0.079 119.497 119.950 -0.623 0.000 2.532 70 F HA 0.566 5.082 4.527 -0.019 0.000 0.321 70 F C 1.328 177.020 175.800 -0.180 0.000 1.089 70 F CA -0.889 56.937 58.000 -0.290 0.000 0.926 70 F CB 2.382 41.217 39.000 -0.274 0.000 1.168 70 F HN 0.309 nan 8.300 nan 0.000 0.459 71 M N 0.380 119.966 119.600 -0.024 0.000 2.175 71 M HA -0.106 4.367 4.480 -0.012 0.000 0.264 71 M C 2.237 178.093 176.300 -0.739 0.000 1.063 71 M CA 1.921 56.993 55.300 -0.380 0.000 1.119 71 M CB -0.748 31.658 32.600 -0.324 0.000 1.377 71 M HN 0.805 nan 8.290 nan 0.000 0.415 72 T N -2.645 111.696 114.554 -0.355 0.000 2.777 72 T HA -0.132 4.211 4.350 -0.012 0.000 0.266 72 T C 1.886 176.292 174.700 -0.489 0.000 1.040 72 T CA 1.833 63.661 62.100 -0.453 0.000 1.141 72 T CB -1.295 67.465 68.868 -0.180 0.000 0.868 72 T HN 0.531 nan 8.240 nan 0.000 0.444 73 T N 0.024 114.458 114.554 -0.200 0.000 2.985 73 T HA 0.350 4.693 4.350 -0.012 0.000 0.266 73 T C 2.289 176.959 174.700 -0.051 0.000 1.076 73 T CA 0.741 62.834 62.100 -0.012 0.000 1.135 73 T CB -0.652 68.276 68.868 0.101 0.000 0.890 73 T HN 0.496 nan 8.240 nan 0.000 0.480 74 A N 1.228 123.953 122.820 -0.158 0.000 1.902 74 A HA 0.129 4.442 4.320 -0.012 0.000 0.217 74 A C 1.935 179.448 177.584 -0.119 0.000 1.181 74 A CA 1.185 53.134 52.037 -0.146 0.000 0.623 74 A CB -1.029 17.899 19.000 -0.121 0.000 0.818 74 A HN 0.465 nan 8.150 nan 0.000 0.443 75 F N -0.225 119.638 119.950 -0.145 0.000 2.102 75 F HA -0.164 4.327 4.527 -0.061 0.000 0.298 75 F C 2.550 178.303 175.800 -0.078 0.000 1.105 75 F CA 1.523 59.427 58.000 -0.159 0.000 1.239 75 F CB -1.224 37.572 39.000 -0.340 0.000 0.991 75 F HN 0.251 nan 8.300 nan 0.000 0.474 76 Q N -0.169 119.696 119.800 0.108 0.000 2.077 76 Q HA -0.285 4.048 4.340 -0.012 0.000 0.206 76 Q C 2.161 178.255 176.000 0.157 0.000 0.989 76 Q CA 2.023 57.972 55.803 0.245 0.000 0.853 76 Q CB -1.122 27.823 28.738 0.346 0.000 0.907 76 Q HN 0.541 nan 8.270 nan 0.000 0.418 77 Y N 0.064 120.206 120.300 -0.264 0.000 2.114 77 Y HA -0.233 4.306 4.550 -0.017 0.000 0.282 77 Y C 1.766 177.529 175.900 -0.229 0.000 1.165 77 Y CA 2.074 59.819 58.100 -0.590 0.000 1.148 77 Y CB -0.326 37.486 38.460 -1.080 0.000 0.972 77 Y HN 0.201 nan 8.280 nan 0.000 0.504 78 I N -0.243 120.139 120.570 -0.313 0.000 2.315 78 I HA -0.305 3.858 4.170 -0.012 0.000 0.248 78 I C 2.328 178.308 176.117 -0.229 0.000 1.117 78 I CA 1.396 62.500 61.300 -0.327 0.000 1.404 78 I CB -0.434 37.549 38.000 -0.027 0.000 1.071 78 I HN 0.264 nan 8.210 nan 0.000 0.419 79 I N 0.896 121.418 120.570 -0.079 0.000 2.076 79 I HA -0.335 3.828 4.170 -0.012 0.000 0.237 79 I C 2.219 178.294 176.117 -0.070 0.000 1.059 79 I CA 1.622 62.906 61.300 -0.026 0.000 1.317 79 I CB -0.609 37.434 38.000 0.073 0.000 1.037 79 I HN 0.219 nan 8.210 nan 0.000 0.398 80 D N 0.612 120.981 120.400 -0.052 0.000 2.133 80 D HA -0.239 4.394 4.640 -0.012 0.000 0.195 80 D C 1.856 178.061 176.300 -0.157 0.000 0.997 80 D CA 1.572 55.548 54.000 -0.039 0.000 0.840 80 D CB -0.644 40.217 40.800 0.101 0.000 0.947 80 D HN 0.289 nan 8.370 nan 0.000 0.452 81 N N 0.300 118.760 118.700 -0.400 0.000 2.457 81 N HA -0.103 4.630 4.740 -0.012 0.000 0.180 81 N C -0.161 175.150 175.510 -0.332 0.000 1.050 81 N CA 0.379 53.112 53.050 -0.528 0.000 0.906 81 N CB 0.076 37.857 38.487 -1.178 0.000 0.968 81 N HN -0.004 nan 8.380 nan 0.000 0.445 82 K N -1.774 118.492 120.400 -0.224 0.000 3.160 82 K HA -0.152 4.161 4.320 -0.012 0.000 0.280 82 K C -0.101 176.463 176.600 -0.060 0.000 1.154 82 K CA 0.490 56.717 56.287 -0.100 0.000 0.822 82 K CB -1.818 30.660 32.500 -0.037 0.000 1.239 82 K HN 0.453 nan 8.250 nan 0.000 0.489 83 G N -0.085 108.625 108.800 -0.149 0.000 2.328 83 G HA2 0.468 4.421 3.960 -0.012 0.000 0.299 83 G HA3 0.468 4.421 3.960 -0.012 0.000 0.299 83 G C -1.921 172.944 174.900 -0.060 0.000 1.435 83 G CA -0.641 44.455 45.100 -0.007 0.000 0.865 83 G HN 0.143 nan 8.290 nan 0.000 0.601 84 I N 0.343 121.001 120.570 0.148 0.000 2.656 84 I HA 0.435 4.598 4.170 -0.012 0.000 0.292 84 I C -1.084 175.217 176.117 0.307 0.000 1.144 84 I CA -0.957 60.473 61.300 0.217 0.000 1.038 84 I CB 2.011 40.075 38.000 0.106 0.000 1.244 84 I HN 0.474 nan 8.210 nan 0.000 0.420 85 D N 4.462 125.091 120.400 0.382 0.000 2.360 85 D HA 0.173 4.806 4.640 -0.012 0.000 0.242 85 D C 0.072 176.477 176.300 0.174 0.000 1.184 85 D CA 0.154 54.328 54.000 0.289 0.000 0.930 85 D CB 1.275 42.296 40.800 0.369 0.000 1.161 85 D HN 0.577 nan 8.370 nan 0.000 0.447 86 S N -0.248 115.545 115.700 0.155 0.000 2.579 86 S HA -0.030 4.433 4.470 -0.012 0.000 0.275 86 S C 0.892 175.547 174.600 0.092 0.000 1.345 86 S CA -0.466 57.797 58.200 0.105 0.000 1.031 86 S CB 1.155 64.413 63.200 0.097 0.000 0.892 86 S HN 0.414 nan 8.310 nan 0.000 0.529 87 D N 1.980 122.420 120.400 0.066 0.000 2.144 87 D HA -0.065 4.568 4.640 -0.012 0.000 0.199 87 D C 2.024 178.372 176.300 0.080 0.000 0.984 87 D CA 1.604 55.645 54.000 0.068 0.000 0.834 87 D CB -0.416 40.423 40.800 0.066 0.000 0.955 87 D HN 0.725 nan 8.370 nan 0.000 0.465 88 A N -0.099 122.756 122.820 0.057 0.000 1.930 88 A HA -0.126 4.187 4.320 -0.012 0.000 0.217 88 A C 2.264 179.834 177.584 -0.022 0.000 1.175 88 A CA 2.024 54.079 52.037 0.029 0.000 0.627 88 A CB -0.734 18.281 19.000 0.024 0.000 0.815 88 A HN 0.361 nan 8.150 nan 0.000 0.443 89 S N -3.289 112.380 115.700 -0.053 0.000 2.496 89 S HA 0.047 4.510 4.470 -0.012 0.000 0.224 89 S C 0.415 174.950 174.600 -0.108 0.000 0.996 89 S CA 0.685 58.742 58.200 -0.239 0.000 0.927 89 S CB -0.153 62.828 63.200 -0.367 0.000 0.774 89 S HN 0.540 nan 8.310 nan 0.000 0.524 90 Y N 2.599 122.844 120.300 -0.092 0.000 2.529 90 Y HA 0.481 5.030 4.550 -0.002 0.000 0.319 90 Y C -3.067 172.835 175.900 0.004 0.000 1.063 90 Y CA -3.436 54.640 58.100 -0.039 0.000 1.178 90 Y CB 0.877 39.340 38.460 0.004 0.000 1.123 90 Y HN 0.123 nan 8.280 nan 0.000 0.625 91 P HA 0.102 nan 4.420 nan 0.000 0.276 91 P C -0.915 176.511 177.300 0.210 0.000 1.252 91 P CA -0.107 63.104 63.100 0.184 0.000 0.802 91 P CB 1.313 33.087 31.700 0.124 0.000 1.035 92 Y N 1.756 122.104 120.300 0.081 0.000 2.336 92 Y HA 0.178 4.733 4.550 0.008 0.000 0.335 92 Y C 1.124 177.083 175.900 0.098 0.000 1.046 92 Y CA 0.337 58.480 58.100 0.072 0.000 1.198 92 Y CB 0.758 39.299 38.460 0.135 0.000 1.182 92 Y HN 0.179 nan 8.280 nan 0.000 0.502 93 K N 4.705 124.808 120.400 -0.495 0.000 2.402 93 K HA 0.306 4.619 4.320 -0.012 0.000 0.204 93 K C 0.483 176.808 176.600 -0.458 0.000 1.056 93 K CA 0.443 56.536 56.287 -0.323 0.000 1.069 93 K CB 0.400 32.813 32.500 -0.146 0.000 0.888 93 K HN 0.805 nan 8.250 nan 0.000 0.546 94 A N 2.486 124.687 122.820 -1.031 0.000 2.704 94 A HA -0.219 4.095 4.320 -0.012 0.000 0.299 94 A C 0.298 177.748 177.584 -0.224 0.000 1.507 94 A CA 1.692 53.389 52.037 -0.568 0.000 0.776 94 A CB -2.016 16.905 19.000 -0.131 0.000 1.027 94 A HN 0.535 nan 8.150 nan 0.000 0.475 95 M N -2.679 116.789 119.600 -0.220 0.000 2.603 95 M HA 0.566 5.039 4.480 -0.012 0.000 0.275 95 M C -1.649 174.613 176.300 -0.063 0.000 1.226 95 M CA -0.980 54.266 55.300 -0.091 0.000 0.870 95 M CB 1.102 33.663 32.600 -0.065 0.000 1.716 95 M HN 0.068 nan 8.290 nan 0.000 0.482 96 D N 2.812 123.202 120.400 -0.018 0.000 2.390 96 D HA 0.348 4.981 4.640 -0.012 0.000 0.249 96 D C -0.582 175.722 176.300 0.007 0.000 1.144 96 D CA 0.422 54.425 54.000 0.005 0.000 0.880 96 D CB 1.174 41.985 40.800 0.018 0.000 1.182 96 D HN 0.533 nan 8.370 nan 0.000 0.451 97 Q N 0.270 120.085 119.800 0.025 0.000 2.668 97 Q HA 0.580 4.913 4.340 -0.012 0.000 0.298 97 Q C -0.042 175.991 176.000 0.056 0.000 1.071 97 Q CA -1.103 54.722 55.803 0.037 0.000 0.789 97 Q CB 0.810 29.579 28.738 0.052 0.000 1.497 97 Q HN 0.355 nan 8.270 nan 0.000 0.460 98 K N 0.248 120.680 120.400 0.053 0.000 2.295 98 K HA 0.224 4.537 4.320 -0.012 0.000 0.270 98 K C -0.098 176.565 176.600 0.105 0.000 1.011 98 K CA -0.376 55.949 56.287 0.062 0.000 0.953 98 K CB 0.422 32.947 32.500 0.042 0.000 0.956 98 K HN 0.695 nan 8.250 nan 0.000 0.477 99 c N 2.162 120.835 118.600 0.122 0.000 2.638 99 c HA 0.482 5.045 4.570 -0.012 0.000 0.410 99 c C 1.354 175.550 174.090 0.177 0.000 1.404 99 c CA 1.046 57.492 56.329 0.195 0.000 1.651 99 c CB -1.293 41.323 42.510 0.177 0.000 2.495 99 c HN 0.907 nan 8.230 nan 0.000 0.606 100 Q N 4.924 124.839 119.800 0.192 0.000 2.157 100 Q HA 0.194 4.527 4.340 -0.012 0.000 0.229 100 Q C 0.030 176.041 176.000 0.019 0.000 0.827 100 Q CA -0.399 55.369 55.803 -0.057 0.000 1.055 100 Q CB -0.178 28.320 28.738 -0.400 0.000 1.157 100 Q HN 0.960 nan 8.270 nan 0.000 0.482 101 Y N 2.014 122.472 120.300 0.264 0.000 2.805 101 Y HA 0.243 4.785 4.550 -0.012 0.000 0.331 101 Y C -0.303 175.704 175.900 0.178 0.000 1.241 101 Y CA 0.610 58.898 58.100 0.313 0.000 1.546 101 Y CB 0.713 39.359 38.460 0.310 0.000 1.248 101 Y HN 0.340 nan 8.280 nan 0.000 0.559 102 D N 3.755 123.787 120.400 -0.613 0.000 2.593 102 D HA 0.124 4.757 4.640 -0.012 0.000 0.251 102 D C 0.672 176.494 176.300 -0.796 0.000 1.140 102 D CA 0.153 53.844 54.000 -0.516 0.000 0.855 102 D CB 1.782 42.529 40.800 -0.088 0.000 1.267 102 D HN 0.645 nan 8.370 nan 0.000 0.532 103 S N 3.752 119.098 115.700 -0.589 0.000 2.419 103 S HA -0.221 4.242 4.470 -0.012 0.000 0.235 103 S C 1.679 176.151 174.600 -0.213 0.000 1.019 103 S CA 1.001 59.041 58.200 -0.267 0.000 0.982 103 S CB -0.105 63.076 63.200 -0.032 0.000 0.789 103 S HN 0.574 nan 8.310 nan 0.000 0.490 104 K N 0.319 120.529 120.400 -0.316 0.000 2.152 104 K HA -0.124 4.190 4.320 -0.012 0.000 0.206 104 K C 0.721 177.035 176.600 -0.476 0.000 1.048 104 K CA 1.459 57.478 56.287 -0.446 0.000 0.933 104 K CB -0.221 31.869 32.500 -0.683 0.000 0.721 104 K HN 0.675 nan 8.250 nan 0.000 0.447 105 Y N 0.370 120.612 120.300 -0.097 0.000 2.555 105 Y HA 0.167 4.709 4.550 -0.012 0.000 0.259 105 Y C 0.202 176.101 175.900 -0.002 0.000 1.179 105 Y CA -0.796 57.278 58.100 -0.042 0.000 1.230 105 Y CB 0.404 38.842 38.460 -0.037 0.000 1.146 105 Y HN -0.050 nan 8.280 nan 0.000 0.526 106 R N 1.557 122.112 120.500 0.091 0.000 2.504 106 R HA 0.129 4.462 4.340 -0.012 0.000 0.291 106 R C 0.642 177.018 176.300 0.126 0.000 0.974 106 R CA 0.877 57.066 56.100 0.147 0.000 1.077 106 R CB 0.545 30.931 30.300 0.144 0.000 0.926 106 R HN 0.313 nan 8.270 nan 0.000 0.407 107 A N 3.371 126.272 122.820 0.134 0.000 2.456 107 A HA 0.488 4.801 4.320 -0.012 0.000 0.237 107 A C -0.129 177.503 177.584 0.080 0.000 1.217 107 A CA 0.489 52.586 52.037 0.100 0.000 0.962 107 A CB 0.575 19.636 19.000 0.102 0.000 1.079 107 A HN 0.828 nan 8.150 nan 0.000 0.536 108 A N -1.910 120.961 122.820 0.085 0.000 2.599 108 A HA 0.750 5.063 4.320 -0.012 0.000 0.290 108 A C -0.612 177.006 177.584 0.056 0.000 1.101 108 A CA -0.036 52.037 52.037 0.060 0.000 0.674 108 A CB 0.696 19.727 19.000 0.052 0.000 1.277 108 A HN 0.226 nan 8.150 nan 0.000 0.419 109 T N -0.810 113.764 114.554 0.032 0.000 2.883 109 T HA 0.596 4.939 4.350 -0.012 0.000 0.296 109 T C -1.608 173.094 174.700 0.004 0.000 1.117 109 T CA -0.101 62.008 62.100 0.015 0.000 1.006 109 T CB 1.382 70.259 68.868 0.015 0.000 1.191 109 T HN 1.623 nan 8.240 nan 0.000 0.508 110 C N 1.719 121.016 119.300 -0.005 0.000 2.482 110 C HA 0.705 5.158 4.460 -0.012 0.000 0.317 110 C C 1.525 176.513 174.990 -0.005 0.000 1.197 110 C CA -0.299 58.716 59.018 -0.006 0.000 1.432 110 C CB 0.706 28.457 27.740 0.019 0.000 2.062 110 C HN 0.958 nan 8.230 nan 0.000 0.471 111 S N 2.837 118.527 115.700 -0.015 0.000 2.441 111 S HA 0.139 4.602 4.470 -0.012 0.000 0.224 111 S C 0.206 174.795 174.600 -0.019 0.000 1.043 111 S CA 0.552 58.743 58.200 -0.016 0.000 0.948 111 S CB 0.005 63.192 63.200 -0.022 0.000 0.810 111 S HN 0.880 nan 8.310 nan 0.000 0.504 112 K N -0.383 119.999 120.400 -0.031 0.000 2.658 112 K HA 0.465 4.778 4.320 -0.012 0.000 0.293 112 K C -1.786 174.776 176.600 -0.063 0.000 1.026 112 K CA -1.056 55.190 56.287 -0.069 0.000 0.871 112 K CB 1.100 33.526 32.500 -0.124 0.000 1.524 112 K HN 0.203 nan 8.250 nan 0.000 0.400 113 Y N -2.062 118.119 120.300 -0.199 0.000 2.644 113 Y HA 0.754 5.302 4.550 -0.003 0.000 0.338 113 Y C -1.405 174.308 175.900 -0.312 0.000 1.119 113 Y CA -0.950 56.949 58.100 -0.336 0.000 1.060 113 Y CB 2.208 40.510 38.460 -0.264 0.000 1.294 113 Y HN 0.591 nan 8.280 nan 0.000 0.472 114 T N 1.426 115.746 114.554 -0.388 0.000 2.886 114 T HA 0.383 4.726 4.350 -0.012 0.000 0.292 114 T C -1.339 173.288 174.700 -0.122 0.000 1.012 114 T CA -0.939 60.923 62.100 -0.396 0.000 0.982 114 T CB 1.636 70.106 68.868 -0.664 0.000 1.018 114 T HN 0.645 nan 8.240 nan 0.000 0.451 115 E N 2.314 122.522 120.200 0.013 0.000 2.166 115 E HA 0.503 4.846 4.350 -0.012 0.000 0.275 115 E C -0.538 176.115 176.600 0.089 0.000 0.941 115 E CA -0.703 55.770 56.400 0.120 0.000 0.784 115 E CB 1.697 31.504 29.700 0.179 0.000 1.115 115 E HN 0.409 nan 8.360 nan 0.000 0.399 116 L N 3.874 125.163 121.223 0.110 0.000 2.379 116 L HA 0.404 4.737 4.340 -0.012 0.000 0.269 116 L C -1.920 174.982 176.870 0.053 0.000 1.084 116 L CA -2.258 52.635 54.840 0.089 0.000 0.802 116 L CB 0.424 42.542 42.059 0.098 0.000 1.175 116 L HN 0.312 nan 8.230 nan 0.000 0.448 117 P HA -0.087 nan 4.420 nan 0.000 0.268 117 P C -0.787 176.523 177.300 0.017 0.000 1.204 117 P CA -0.129 62.999 63.100 0.047 0.000 0.768 117 P CB 0.267 31.997 31.700 0.050 0.000 0.842 118 Y N 2.707 122.930 120.300 -0.129 0.000 2.881 118 Y HA 0.151 4.699 4.550 -0.005 0.000 0.335 118 Y C 1.752 177.573 175.900 -0.131 0.000 1.263 118 Y CA 2.120 60.084 58.100 -0.226 0.000 1.572 118 Y CB -0.440 37.866 38.460 -0.257 0.000 1.237 118 Y HN 0.869 nan 8.280 nan 0.000 0.568 119 G N 4.669 113.230 108.800 -0.399 0.000 2.205 119 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.261 119 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.261 119 G C 0.338 175.212 174.900 -0.043 0.000 0.980 119 G CA 0.024 45.011 45.100 -0.187 0.000 0.632 119 G HN 0.560 nan 8.290 nan 0.000 0.533 120 R N 1.125 121.608 120.500 -0.028 0.000 2.419 120 R HA 0.295 4.628 4.340 -0.012 0.000 0.305 120 R C 1.130 177.461 176.300 0.052 0.000 1.242 120 R CA -0.049 56.066 56.100 0.026 0.000 1.105 120 R CB 0.195 30.514 30.300 0.031 0.000 1.116 120 R HN 0.621 nan 8.270 nan 0.000 0.523 121 E N 0.917 121.183 120.200 0.109 0.000 2.347 121 E HA -0.160 4.184 4.350 -0.012 0.000 0.196 121 E C 0.855 177.585 176.600 0.217 0.000 1.008 121 E CA 1.032 57.586 56.400 0.256 0.000 0.852 121 E CB 0.351 30.267 29.700 0.359 0.000 0.783 121 E HN 0.535 nan 8.360 nan 0.000 0.505 122 D N 0.464 120.923 120.400 0.098 0.000 2.137 122 D HA -0.117 4.516 4.640 -0.012 0.000 0.202 122 D C 1.986 178.320 176.300 0.056 0.000 0.970 122 D CA 0.681 54.709 54.000 0.047 0.000 0.837 122 D CB -0.533 40.279 40.800 0.021 0.000 0.981 122 D HN 0.059 nan 8.370 nan 0.000 0.475 123 V N 0.770 120.722 119.914 0.062 0.000 2.427 123 V HA -0.178 3.935 4.120 -0.012 0.000 0.248 123 V C 2.602 178.740 176.094 0.074 0.000 1.051 123 V CA 1.184 63.521 62.300 0.062 0.000 1.048 123 V CB -0.662 31.195 31.823 0.056 0.000 0.666 123 V HN 0.138 nan 8.190 nan 0.000 0.456 124 L N 0.732 122.001 121.223 0.076 0.000 2.046 124 L HA -0.170 4.163 4.340 -0.012 0.000 0.208 124 L C 2.438 179.400 176.870 0.153 0.000 1.077 124 L CA 2.276 57.140 54.840 0.039 0.000 0.747 124 L CB -0.876 41.095 42.059 -0.146 0.000 0.896 124 L HN 0.329 nan 8.230 nan 0.000 0.432 125 K N -0.440 120.119 120.400 0.265 0.000 2.026 125 K HA -0.272 4.041 4.320 -0.012 0.000 0.208 125 K C 2.157 178.810 176.600 0.089 0.000 1.048 125 K CA 1.897 58.249 56.287 0.109 0.000 0.929 125 K CB -0.322 32.042 32.500 -0.227 0.000 0.713 125 K HN 0.549 nan 8.250 nan 0.000 0.439 126 E N -0.059 120.182 120.200 0.069 0.000 2.085 126 E HA -0.222 4.121 4.350 -0.012 0.000 0.194 126 E C 1.791 178.445 176.600 0.090 0.000 0.994 126 E CA 1.170 57.618 56.400 0.080 0.000 0.801 126 E CB -0.171 29.562 29.700 0.055 0.000 0.743 126 E HN 0.459 nan 8.360 nan 0.000 0.453 127 A N 0.518 123.376 122.820 0.063 0.000 1.877 127 A HA -0.140 4.174 4.320 -0.012 0.000 0.216 127 A C 2.418 180.004 177.584 0.003 0.000 1.186 127 A CA 1.540 53.554 52.037 -0.040 0.000 0.620 127 A CB -0.700 18.270 19.000 -0.049 0.000 0.822 127 A HN 0.231 nan 8.150 nan 0.000 0.443 128 V N -0.150 119.868 119.914 0.174 0.000 2.343 128 V HA -0.240 3.873 4.120 -0.012 0.000 0.247 128 V C 3.026 179.444 176.094 0.540 0.000 1.051 128 V CA 1.948 64.468 62.300 0.367 0.000 1.036 128 V CB -1.249 30.896 31.823 0.536 0.000 0.654 128 V HN 0.622 nan 8.190 nan 0.000 0.451 129 A N 0.365 123.452 122.820 0.446 0.000 1.873 129 A HA -0.169 4.144 4.320 -0.012 0.000 0.215 129 A C 1.976 179.752 177.584 0.319 0.000 1.186 129 A CA 1.998 54.247 52.037 0.354 0.000 0.616 129 A CB -0.471 18.703 19.000 0.290 0.000 0.823 129 A HN 0.580 nan 8.150 nan 0.000 0.442 130 N N -1.633 117.190 118.700 0.204 0.000 2.325 130 N HA 0.076 4.809 4.740 -0.012 0.000 0.182 130 N C 1.119 176.661 175.510 0.054 0.000 1.088 130 N CA 0.757 53.884 53.050 0.128 0.000 0.879 130 N CB 0.437 38.965 38.487 0.068 0.000 0.983 130 N HN 0.265 nan 8.380 nan 0.000 0.471 131 K N -0.648 119.725 120.400 -0.045 0.000 2.424 131 K HA 0.434 4.747 4.320 -0.012 0.000 0.200 131 K C 0.667 177.029 176.600 -0.397 0.000 1.279 131 K CA 0.576 56.697 56.287 -0.278 0.000 0.918 131 K CB 0.881 32.957 32.500 -0.706 0.000 1.287 131 K HN 0.146 nan 8.250 nan 0.000 0.502 132 G N 0.170 108.714 108.800 -0.426 0.000 2.346 132 G HA2 0.004 3.958 3.960 -0.012 0.000 0.294 132 G HA3 0.004 3.958 3.960 -0.012 0.000 0.294 132 G C -2.906 171.648 174.900 -0.578 0.000 1.294 132 G CA -1.148 43.339 45.100 -1.022 0.000 0.962 132 G HN -0.194 nan 8.290 nan 0.000 0.508 133 P HA 0.345 nan 4.420 nan 0.000 0.263 133 P C -0.130 177.140 177.300 -0.051 0.000 1.175 133 P CA -0.026 62.993 63.100 -0.135 0.000 0.761 133 P CB 0.859 32.511 31.700 -0.081 0.000 0.794 134 V N 3.638 123.575 119.914 0.038 0.000 2.459 134 V HA 0.211 4.324 4.120 -0.012 0.000 0.295 134 V C 0.331 176.480 176.094 0.091 0.000 1.029 134 V CA -0.446 61.906 62.300 0.086 0.000 0.874 134 V CB 1.758 33.621 31.823 0.067 0.000 0.985 134 V HN 0.425 nan 8.190 nan 0.000 0.438 135 S N 3.829 119.625 115.700 0.161 0.000 2.510 135 S HA 0.499 4.962 4.470 -0.012 0.000 0.279 135 S C -0.088 174.561 174.600 0.081 0.000 1.284 135 S CA -0.361 57.917 58.200 0.129 0.000 1.059 135 S CB 0.921 64.254 63.200 0.223 0.000 0.901 135 S HN 0.901 nan 8.310 nan 0.000 0.491 136 V N 0.762 120.683 119.914 0.010 0.000 3.078 136 V HA 1.014 5.127 4.120 -0.012 0.000 0.311 136 V C 0.104 176.181 176.094 -0.028 0.000 1.138 136 V CA -1.018 61.274 62.300 -0.012 0.000 1.007 136 V CB 1.620 33.386 31.823 -0.094 0.000 1.045 136 V HN 0.792 nan 8.190 nan 0.000 0.432 137 G N 0.708 109.516 108.800 0.013 0.000 2.389 137 G HA2 0.717 4.671 3.960 -0.012 0.000 0.328 137 G HA3 0.717 4.671 3.960 -0.012 0.000 0.328 137 G C -0.517 174.372 174.900 -0.019 0.000 1.133 137 G CA -0.191 44.907 45.100 -0.005 0.000 0.891 137 G HN 1.857 nan 8.290 nan 0.000 0.485 138 V N -0.835 119.049 119.914 -0.051 0.000 3.001 138 V HA 0.638 4.751 4.120 -0.012 0.000 0.314 138 V C -0.823 175.222 176.094 -0.081 0.000 1.099 138 V CA -1.339 60.934 62.300 -0.046 0.000 0.989 138 V CB 2.180 33.992 31.823 -0.019 0.000 1.040 138 V HN 0.561 nan 8.190 nan 0.000 0.434 139 D N 2.230 122.597 120.400 -0.056 0.000 2.374 139 D HA 0.540 5.174 4.640 -0.012 0.000 0.240 139 D C 0.689 176.879 176.300 -0.184 0.000 1.229 139 D CA 0.429 54.391 54.000 -0.064 0.000 0.895 139 D CB 1.238 42.068 40.800 0.051 0.000 1.046 139 D HN 0.940 nan 8.370 nan 0.000 0.498 140 A N 4.620 127.181 122.820 -0.432 0.000 2.387 140 A HA 0.124 4.437 4.320 -0.012 0.000 0.234 140 A C 1.166 178.456 177.584 -0.491 0.000 1.253 140 A CA -0.290 51.207 52.037 -0.901 0.000 0.894 140 A CB 0.044 18.216 19.000 -1.381 0.000 0.963 140 A HN 0.477 nan 8.150 nan 0.000 0.508 141 R N 1.294 121.572 120.500 -0.371 0.000 4.164 141 R HA 0.277 4.610 4.340 -0.012 0.000 0.195 141 R C -1.267 174.641 176.300 -0.655 0.000 1.712 141 R CA 0.208 56.090 56.100 -0.364 0.000 1.457 141 R CB -0.530 29.587 30.300 -0.304 0.000 1.387 141 R HN 0.599 nan 8.270 nan 0.000 0.785 142 H N -1.200 117.954 119.070 0.139 0.000 3.042 142 H HA 0.128 4.675 4.556 -0.014 0.000 0.345 142 H C -2.000 173.541 175.328 0.356 0.000 1.052 142 H CA -1.805 54.382 56.048 0.231 0.000 1.311 142 H CB 2.056 31.974 29.762 0.260 0.000 1.810 142 H HN 0.021 nan 8.280 nan 0.000 0.505 143 P HA -0.241 nan 4.420 nan 0.000 0.217 143 P C 1.486 179.057 177.300 0.452 0.000 1.148 143 P CA 1.886 65.238 63.100 0.421 0.000 0.828 143 P CB 0.258 32.117 31.700 0.265 0.000 0.783 144 S N -1.907 114.068 115.700 0.458 0.000 2.399 144 S HA -0.196 4.267 4.470 -0.012 0.000 0.231 144 S C 1.888 176.839 174.600 0.586 0.000 1.022 144 S CA 0.784 59.287 58.200 0.505 0.000 0.983 144 S CB -1.705 61.791 63.200 0.493 0.000 0.803 144 S HN 0.079 nan 8.310 nan 0.000 0.480 145 F N 1.355 121.527 119.950 0.371 0.000 2.084 145 F HA 0.107 4.618 4.527 -0.027 0.000 0.296 145 F C 1.896 177.874 175.800 0.295 0.000 1.111 145 F CA 1.300 59.326 58.000 0.044 0.000 1.224 145 F CB -0.312 38.626 39.000 -0.105 0.000 0.991 145 F HN 0.146 nan 8.300 nan 0.000 0.471 146 F N -0.436 119.877 119.950 0.605 0.000 2.161 146 F HA -0.239 4.286 4.527 -0.003 0.000 0.300 146 F C 1.813 177.849 175.800 0.394 0.000 1.089 146 F CA 0.539 58.793 58.000 0.422 0.000 1.282 146 F CB -0.414 38.658 39.000 0.120 0.000 1.010 146 F HN -0.039 nan 8.300 nan 0.000 0.485 147 L N -1.282 120.243 121.223 0.504 0.000 2.558 147 L HA -0.026 4.307 4.340 -0.012 0.000 0.225 147 L C 0.168 177.201 176.870 0.272 0.000 1.128 147 L CA 0.151 55.193 54.840 0.336 0.000 0.868 147 L CB -1.744 40.474 42.059 0.264 0.000 1.006 147 L HN 0.101 nan 8.230 nan 0.000 0.454 148 Y N 0.643 121.046 120.300 0.172 0.000 2.810 148 Y HA -0.118 4.429 4.550 -0.004 0.000 0.332 148 Y C 1.440 177.255 175.900 -0.141 0.000 1.243 148 Y CA 0.579 58.673 58.100 -0.011 0.000 1.537 148 Y CB 0.411 38.733 38.460 -0.230 0.000 1.265 148 Y HN -0.003 nan 8.280 nan 0.000 0.572 149 R N 2.637 122.660 120.500 -0.795 0.000 2.167 149 R HA 0.222 4.555 4.340 -0.012 0.000 0.195 149 R C -0.246 175.466 176.300 -0.979 0.000 1.027 149 R CA 0.948 56.635 56.100 -0.688 0.000 1.114 149 R CB -0.352 29.750 30.300 -0.331 0.000 1.075 149 R HN 0.708 nan 8.270 nan 0.000 0.538 150 S N -1.894 113.132 115.700 -1.124 0.000 2.615 150 S HA 0.647 5.110 4.470 -0.012 0.000 0.268 150 S C 0.043 174.463 174.600 -0.299 0.000 1.146 150 S CA -0.104 57.722 58.200 -0.624 0.000 0.818 150 S CB 1.882 64.906 63.200 -0.294 0.000 1.111 150 S HN 0.607 nan 8.310 nan 0.000 0.465 151 G N -0.414 108.363 108.800 -0.039 0.000 2.627 151 G HA2 0.042 3.995 3.960 -0.012 0.000 0.214 151 G HA3 0.042 3.995 3.960 -0.012 0.000 0.214 151 G C -0.925 174.087 174.900 0.186 0.000 1.331 151 G CA -0.453 44.681 45.100 0.057 0.000 0.891 151 G HN 1.783 nan 8.290 nan 0.000 0.539 152 V N 1.144 121.143 119.914 0.141 0.000 2.353 152 V HA 0.398 4.511 4.120 -0.012 0.000 0.264 152 V C 0.332 176.571 176.094 0.242 0.000 1.049 152 V CA -0.298 62.098 62.300 0.160 0.000 0.896 152 V CB 0.722 32.615 31.823 0.117 0.000 1.025 152 V HN 0.801 nan 8.190 nan 0.000 0.475 153 Y N 6.421 126.800 120.300 0.132 0.000 2.569 153 Y HA 0.304 4.849 4.550 -0.007 0.000 0.332 153 Y C -0.643 175.354 175.900 0.161 0.000 1.120 153 Y CA -0.124 58.050 58.100 0.123 0.000 1.416 153 Y CB 0.159 38.530 38.460 -0.148 0.000 1.210 153 Y HN 0.631 nan 8.280 nan 0.000 0.528 154 Y N 5.715 125.722 120.300 -0.488 0.000 2.354 154 Y HA 0.396 4.938 4.550 -0.013 0.000 0.330 154 Y C -1.625 173.986 175.900 -0.482 0.000 1.011 154 Y CA -1.118 56.648 58.100 -0.557 0.000 1.099 154 Y CB 1.181 39.413 38.460 -0.380 0.000 1.179 154 Y HN 0.640 nan 8.280 nan 0.000 0.442 155 E N 8.446 128.179 120.200 -0.777 0.000 2.145 155 E HA 0.491 4.834 4.350 -0.012 0.000 0.262 155 E C -2.501 173.732 176.600 -0.611 0.000 0.883 155 E CA -2.897 53.152 56.400 -0.584 0.000 0.748 155 E CB 1.773 31.191 29.700 -0.470 0.000 1.140 155 E HN 0.392 nan 8.360 nan 0.000 0.417 156 P HA -0.151 nan 4.420 nan 0.000 0.218 156 P C 0.770 177.958 177.300 -0.188 0.000 1.148 156 P CA 1.315 64.247 63.100 -0.279 0.000 0.822 156 P CB 0.209 31.877 31.700 -0.053 0.000 0.784 157 S N -2.877 112.695 115.700 -0.212 0.000 2.603 157 S HA 0.017 4.480 4.470 -0.012 0.000 0.220 157 S C 0.901 175.366 174.600 -0.224 0.000 0.967 157 S CA -0.427 57.689 58.200 -0.141 0.000 0.920 157 S CB -1.540 61.639 63.200 -0.034 0.000 0.773 157 S HN 0.043 nan 8.310 nan 0.000 0.529 158 c N 3.670 122.016 118.600 -0.424 0.000 2.665 158 c HA 0.476 5.039 4.570 -0.012 0.000 0.416 158 c C 1.425 175.467 174.090 -0.081 0.000 1.305 158 c CA 0.313 56.445 56.329 -0.329 0.000 1.903 158 c CB -0.230 41.956 42.510 -0.540 0.000 2.704 158 c HN 0.759 nan 8.230 nan 0.000 0.629 159 T N 1.581 116.162 114.554 0.045 0.000 2.927 159 T HA 0.384 4.727 4.350 -0.012 0.000 0.286 159 T C 0.159 174.881 174.700 0.038 0.000 1.040 159 T CA -0.582 61.551 62.100 0.054 0.000 1.010 159 T CB 1.287 70.210 68.868 0.092 0.000 1.177 159 T HN 0.705 nan 8.240 nan 0.000 0.546 160 Q N -0.051 119.792 119.800 0.072 0.000 2.360 160 Q HA 0.178 4.511 4.340 -0.012 0.000 0.202 160 Q C -0.272 175.810 176.000 0.137 0.000 0.915 160 Q CA -0.038 55.809 55.803 0.075 0.000 0.943 160 Q CB -0.151 28.655 28.738 0.113 0.000 1.064 160 Q HN 0.610 nan 8.270 nan 0.000 0.511 161 N N 1.142 119.926 118.700 0.140 0.000 2.411 161 N HA 0.157 4.890 4.740 -0.012 0.000 0.259 161 N C -0.634 174.939 175.510 0.105 0.000 1.103 161 N CA -0.370 52.776 53.050 0.159 0.000 0.954 161 N CB 1.351 39.907 38.487 0.115 0.000 1.085 161 N HN -0.011 nan 8.380 nan 0.000 0.485 162 V N 0.803 120.797 119.914 0.133 0.000 2.617 162 V HA 0.564 4.677 4.120 -0.012 0.000 0.298 162 V C 0.265 176.358 176.094 -0.002 0.000 1.048 162 V CA -0.570 61.770 62.300 0.066 0.000 0.964 162 V CB 1.710 33.608 31.823 0.126 0.000 1.004 162 V HN 0.914 nan 8.190 nan 0.000 0.466 163 N N -0.063 118.614 118.700 -0.038 0.000 2.039 163 N HA 0.213 4.946 4.740 -0.012 0.000 0.228 163 N C -0.441 175.063 175.510 -0.010 0.000 1.369 163 N CA -0.181 52.836 53.050 -0.055 0.000 0.806 163 N CB -0.092 38.357 38.487 -0.063 0.000 1.190 163 N HN 0.938 nan 8.380 nan 0.000 0.506 164 H N -0.092 118.880 119.070 -0.163 0.000 3.017 164 H HA 0.651 5.227 4.556 0.034 0.000 0.340 164 H C -0.550 174.680 175.328 -0.163 0.000 1.014 164 H CA -0.710 55.228 56.048 -0.184 0.000 1.341 164 H CB 1.388 30.948 29.762 -0.337 0.000 1.739 164 H HN 0.241 nan 8.280 nan 0.000 0.506 165 G N 3.292 111.818 108.800 -0.458 0.000 2.390 165 G HA2 0.522 4.475 3.960 -0.012 0.000 0.270 165 G HA3 0.522 4.475 3.960 -0.012 0.000 0.270 165 G C -0.488 174.095 174.900 -0.529 0.000 1.211 165 G CA 0.213 45.102 45.100 -0.353 0.000 0.842 165 G HN 0.757 nan 8.290 nan 0.000 0.519 166 V N 0.436 120.165 119.914 -0.308 0.000 3.165 166 V HA 0.738 4.851 4.120 -0.012 0.000 0.309 166 V C -0.758 175.264 176.094 -0.120 0.000 1.267 166 V CA -1.353 60.795 62.300 -0.254 0.000 1.067 166 V CB 1.973 33.675 31.823 -0.201 0.000 1.082 166 V HN 0.639 nan 8.190 nan 0.000 0.451 167 L N 1.538 122.717 121.223 -0.073 0.000 2.372 167 L HA 0.568 4.901 4.340 -0.012 0.000 0.273 167 L C -0.928 175.981 176.870 0.066 0.000 0.989 167 L CA -0.721 54.120 54.840 0.003 0.000 0.841 167 L CB 1.870 43.937 42.059 0.014 0.000 1.225 167 L HN 0.707 nan 8.230 nan 0.000 0.414 168 V N 5.891 125.846 119.914 0.068 0.000 2.397 168 V HA 0.005 4.118 4.120 -0.012 0.000 0.262 168 V C 1.093 177.326 176.094 0.231 0.000 1.047 168 V CA -0.032 62.355 62.300 0.146 0.000 1.003 168 V CB 1.088 32.928 31.823 0.030 0.000 1.037 168 V HN 0.689 nan 8.190 nan 0.000 0.480 169 V N 2.237 122.336 119.914 0.309 0.000 3.542 169 V HA 0.795 4.908 4.120 -0.012 0.000 0.296 169 V C 0.733 177.085 176.094 0.430 0.000 1.364 169 V CA 0.765 63.293 62.300 0.379 0.000 1.118 169 V CB -0.318 31.718 31.823 0.354 0.000 0.972 169 V HN 0.967 nan 8.190 nan 0.000 0.430 170 G N -0.120 108.922 108.800 0.404 0.000 2.323 170 G HA2 0.497 4.450 3.960 -0.012 0.000 0.291 170 G HA3 0.497 4.450 3.960 -0.012 0.000 0.291 170 G C -1.461 173.688 174.900 0.415 0.000 1.278 170 G CA -0.097 45.169 45.100 0.277 0.000 0.860 170 G HN 1.112 nan 8.290 nan 0.000 0.504 171 Y N -2.634 117.737 120.300 0.118 0.000 2.750 171 Y HA 0.881 5.419 4.550 -0.020 0.000 0.335 171 Y C 0.281 175.930 175.900 -0.417 0.000 1.252 171 Y CA -0.411 57.609 58.100 -0.133 0.000 1.064 171 Y CB 1.030 39.354 38.460 -0.227 0.000 1.321 171 Y HN 2.141 nan 8.280 nan 0.000 0.451 172 G N 0.091 108.480 108.800 -0.685 0.000 2.360 172 G HA2 0.425 4.378 3.960 -0.012 0.000 0.276 172 G HA3 0.425 4.378 3.960 -0.012 0.000 0.276 172 G C -2.504 171.854 174.900 -0.903 0.000 1.256 172 G CA -0.323 44.359 45.100 -0.697 0.000 0.890 172 G HN 1.315 nan 8.290 nan 0.000 0.486 173 D N -0.880 119.268 120.400 -0.419 0.000 2.756 173 D HA 0.443 5.076 4.640 -0.012 0.000 0.226 173 D C -1.206 175.215 176.300 0.200 0.000 1.186 173 D CA -0.576 53.361 54.000 -0.105 0.000 0.845 173 D CB 2.171 42.913 40.800 -0.096 0.000 1.610 173 D HN 0.615 nan 8.370 nan 0.000 0.465 174 L N 2.013 123.390 121.223 0.257 0.000 2.356 174 L HA 0.265 4.598 4.340 -0.012 0.000 0.264 174 L C -0.700 176.214 176.870 0.073 0.000 1.029 174 L CA -0.405 54.535 54.840 0.165 0.000 0.897 174 L CB -0.817 41.322 42.059 0.133 0.000 1.256 174 L HN 0.536 nan 8.230 nan 0.000 0.444 175 N N 3.289 122.013 118.700 0.040 0.000 2.783 175 N HA -0.190 4.544 4.740 -0.012 0.000 0.247 175 N C 0.816 176.327 175.510 0.001 0.000 1.089 175 N CA 1.101 54.158 53.050 0.012 0.000 0.690 175 N CB -1.053 37.438 38.487 0.008 0.000 0.991 175 N HN 0.996 nan 8.380 nan 0.000 0.552 176 G N -1.598 107.199 108.800 -0.005 0.000 2.268 176 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.240 176 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.240 176 G C -0.006 174.876 174.900 -0.030 0.000 1.010 176 G CA 0.335 45.420 45.100 -0.025 0.000 0.618 176 G HN 0.266 nan 8.290 nan 0.000 0.516 177 K N 2.331 122.730 120.400 -0.001 0.000 2.315 177 K HA 0.281 4.594 4.320 -0.012 0.000 0.291 177 K C 0.453 177.075 176.600 0.036 0.000 1.074 177 K CA 0.037 56.329 56.287 0.008 0.000 0.936 177 K CB 0.561 33.083 32.500 0.036 0.000 1.049 177 K HN 0.616 nan 8.250 nan 0.000 0.471 178 E N 2.620 122.787 120.200 -0.055 0.000 2.354 178 E HA 0.111 4.454 4.350 -0.012 0.000 0.269 178 E C -0.492 176.049 176.600 -0.098 0.000 1.036 178 E CA -0.146 56.156 56.400 -0.163 0.000 0.876 178 E CB 0.535 30.090 29.700 -0.242 0.000 1.009 178 E HN 0.380 nan 8.360 nan 0.000 0.416 179 Y N -0.747 119.458 120.300 -0.159 0.000 2.615 179 Y HA 0.566 5.105 4.550 -0.019 0.000 0.341 179 Y C -1.540 174.256 175.900 -0.173 0.000 1.089 179 Y CA -1.751 56.282 58.100 -0.111 0.000 1.049 179 Y CB 0.688 39.165 38.460 0.030 0.000 1.296 179 Y HN 0.420 nan 8.280 nan 0.000 0.470 180 W N 2.852 124.368 121.300 0.360 0.000 2.433 180 W HA 0.559 5.230 4.660 0.019 0.000 0.315 180 W C -0.903 175.879 176.519 0.439 0.000 1.087 180 W CA -0.868 56.678 57.345 0.334 0.000 1.205 180 W CB 1.689 31.290 29.460 0.235 0.000 1.288 180 W HN 0.480 nan 8.180 nan 0.000 0.504 181 L N 5.515 127.143 121.223 0.675 0.000 2.342 181 L HA 0.422 4.755 4.340 -0.012 0.000 0.285 181 L C -0.604 176.512 176.870 0.411 0.000 1.095 181 L CA -0.226 54.902 54.840 0.480 0.000 0.843 181 L CB -0.065 42.226 42.059 0.387 0.000 1.201 181 L HN 0.197 nan 8.230 nan 0.000 0.445 182 V N 5.455 125.579 119.914 0.350 0.000 2.417 182 V HA 0.381 4.494 4.120 -0.012 0.000 0.291 182 V C 0.137 176.354 176.094 0.205 0.000 1.024 182 V CA -0.941 61.506 62.300 0.246 0.000 0.861 182 V CB 1.468 33.380 31.823 0.149 0.000 0.985 182 V HN 0.637 nan 8.190 nan 0.000 0.436 183 K N 4.424 124.864 120.400 0.066 0.000 2.276 183 K HA 0.312 4.625 4.320 -0.012 0.000 0.285 183 K C -0.103 176.301 176.600 -0.326 0.000 1.062 183 K CA -0.124 55.947 56.287 -0.360 0.000 0.918 183 K CB 0.582 32.962 32.500 -0.201 0.000 1.055 183 K HN 0.845 nan 8.250 nan 0.000 0.477 184 N N 0.534 118.993 118.700 -0.402 0.000 2.491 184 N HA 0.145 4.878 4.740 -0.012 0.000 0.279 184 N C -0.372 174.862 175.510 -0.459 0.000 1.236 184 N CA -0.595 52.196 53.050 -0.431 0.000 0.982 184 N CB 0.912 39.091 38.487 -0.514 0.000 1.194 184 N HN 0.521 nan 8.380 nan 0.000 0.582 185 S N -0.241 115.138 115.700 -0.535 0.000 2.661 185 S HA 0.257 4.720 4.470 -0.012 0.000 0.245 185 S C -0.735 173.706 174.600 -0.264 0.000 1.117 185 S CA -0.776 57.097 58.200 -0.544 0.000 1.091 185 S CB -0.307 62.430 63.200 -0.773 0.000 0.887 185 S HN 0.555 nan 8.310 nan 0.000 0.491 186 W N 2.350 123.482 121.300 -0.280 0.000 3.067 186 W HA 0.604 5.280 4.660 0.028 0.000 0.417 186 W C 1.167 177.772 176.519 0.144 0.000 1.029 186 W CA -0.543 56.694 57.345 -0.181 0.000 1.992 186 W CB -0.531 28.781 29.460 -0.248 0.000 1.122 186 W HN 0.721 nan 8.180 nan 0.000 0.681 187 G N 0.456 109.438 108.800 0.303 0.000 2.828 187 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.463 187 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.463 187 G C 0.279 175.292 174.900 0.189 0.000 1.394 187 G CA 0.050 45.337 45.100 0.311 0.000 0.862 187 G HN 0.352 nan 8.290 nan 0.000 0.540 188 H N 0.107 119.280 119.070 0.170 0.000 2.529 188 H HA 0.077 4.632 4.556 -0.002 0.000 0.277 188 H C 2.432 177.852 175.328 0.154 0.000 0.999 188 H CA 1.599 57.735 56.048 0.146 0.000 1.256 188 H CB 0.033 29.854 29.762 0.097 0.000 1.402 188 H HN 0.510 nan 8.280 nan 0.000 0.566 189 N N -0.289 118.581 118.700 0.284 0.000 2.446 189 N HA -0.019 4.714 4.740 -0.012 0.000 0.179 189 N C -0.078 175.579 175.510 0.245 0.000 1.054 189 N CA -0.189 52.990 53.050 0.215 0.000 0.905 189 N CB 0.276 38.869 38.487 0.177 0.000 0.973 189 N HN 0.166 nan 8.380 nan 0.000 0.448 190 F N 1.902 121.974 119.950 0.202 0.000 2.495 190 F HA 0.312 4.831 4.527 -0.014 0.000 0.365 190 F C 1.424 177.331 175.800 0.180 0.000 1.090 190 F CA 0.177 58.317 58.000 0.233 0.000 1.235 190 F CB 0.125 39.339 39.000 0.358 0.000 1.119 190 F HN 0.188 nan 8.300 nan 0.000 0.562 191 G N 5.291 113.615 108.800 -0.793 0.000 2.596 191 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.295 191 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.295 191 G C -0.330 174.403 174.900 -0.280 0.000 1.240 191 G CA 0.438 45.112 45.100 -0.710 0.000 0.985 191 G HN 0.814 nan 8.290 nan 0.000 0.555 192 E N 1.821 121.965 120.200 -0.093 0.000 1.998 192 E HA 0.450 4.793 4.350 -0.012 0.000 0.257 192 E C -0.061 176.612 176.600 0.122 0.000 1.038 192 E CA 0.148 56.549 56.400 0.001 0.000 0.869 192 E CB 0.355 30.069 29.700 0.023 0.000 1.135 192 E HN 0.468 nan 8.360 nan 0.000 0.430 193 E N 1.216 121.480 120.200 0.107 0.000 2.476 193 E HA -0.261 4.082 4.350 -0.012 0.000 0.251 193 E C 0.780 177.521 176.600 0.235 0.000 1.130 193 E CA 1.020 57.538 56.400 0.197 0.000 0.736 193 E CB -1.649 28.174 29.700 0.205 0.000 1.298 193 E HN 0.958 nan 8.360 nan 0.000 0.400 194 G N -2.502 106.392 108.800 0.156 0.000 2.176 194 G HA2 -0.341 3.612 3.960 -0.012 0.000 0.232 194 G HA3 -0.341 3.612 3.960 -0.012 0.000 0.232 194 G C -0.132 174.738 174.900 -0.050 0.000 0.986 194 G CA 0.083 45.227 45.100 0.074 0.000 0.643 194 G HN 0.274 nan 8.290 nan 0.000 0.522 195 Y N -0.479 119.867 120.300 0.075 0.000 2.528 195 Y HA 0.790 5.336 4.550 -0.006 0.000 0.335 195 Y C 0.429 176.341 175.900 0.019 0.000 1.093 195 Y CA -1.047 57.093 58.100 0.067 0.000 1.134 195 Y CB 1.756 40.240 38.460 0.039 0.000 1.253 195 Y HN 0.225 nan 8.280 nan 0.000 0.478 196 I N 2.267 122.909 120.570 0.120 0.000 2.499 196 I HA 0.467 4.630 4.170 -0.012 0.000 0.288 196 I C -1.127 174.944 176.117 -0.077 0.000 1.048 196 I CA -0.841 60.334 61.300 -0.208 0.000 1.062 196 I CB 1.043 38.679 38.000 -0.607 0.000 1.238 196 I HN 0.594 nan 8.210 nan 0.000 0.426 197 R N 7.920 128.369 120.500 -0.085 0.000 2.202 197 R HA 0.534 4.867 4.340 -0.012 0.000 0.334 197 R C -0.946 175.406 176.300 0.088 0.000 1.036 197 R CA -0.288 55.813 56.100 0.001 0.000 0.878 197 R CB 1.188 31.305 30.300 -0.304 0.000 1.067 197 R HN 0.587 nan 8.270 nan 0.000 0.457 198 M N 1.725 121.491 119.600 0.276 0.000 2.508 198 M HA 0.370 4.843 4.480 -0.012 0.000 0.327 198 M C 0.099 176.649 176.300 0.417 0.000 1.160 198 M CA -0.839 54.689 55.300 0.380 0.000 0.980 198 M CB 2.144 35.011 32.600 0.446 0.000 1.693 198 M HN 0.591 nan 8.290 nan 0.000 0.452 199 A N 2.796 125.809 122.820 0.322 0.000 2.567 199 A HA 0.182 4.495 4.320 -0.012 0.000 0.240 199 A C -0.086 177.631 177.584 0.222 0.000 1.053 199 A CA 0.447 52.583 52.037 0.165 0.000 0.755 199 A CB -0.005 18.975 19.000 -0.034 0.000 0.978 199 A HN 0.893 nan 8.150 nan 0.000 0.507 200 R N 2.522 123.020 120.500 -0.004 0.000 2.711 200 R HA 0.371 4.704 4.340 -0.012 0.000 0.284 200 R C -0.259 175.965 176.300 -0.126 0.000 0.968 200 R CA -0.564 55.400 56.100 -0.226 0.000 0.924 200 R CB 0.527 30.285 30.300 -0.903 0.000 1.162 200 R HN 0.817 nan 8.270 nan 0.000 0.465 201 N N 2.229 120.907 118.700 -0.035 0.000 2.721 201 N HA -0.156 4.578 4.740 -0.012 0.000 0.249 201 N C -1.191 174.332 175.510 0.021 0.000 1.072 201 N CA 0.924 53.969 53.050 -0.008 0.000 0.710 201 N CB -0.411 38.022 38.487 -0.090 0.000 0.993 201 N HN 0.592 nan 8.380 nan 0.000 0.547 202 K N 0.065 120.519 120.400 0.091 0.000 3.205 202 K HA 0.370 4.683 4.320 -0.012 0.000 0.202 202 K C 0.908 177.622 176.600 0.191 0.000 1.160 202 K CA 0.255 56.605 56.287 0.105 0.000 0.995 202 K CB 0.027 32.574 32.500 0.077 0.000 1.041 202 K HN 0.398 nan 8.250 nan 0.000 0.507 203 G N 2.532 111.422 108.800 0.149 0.000 2.256 203 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.272 203 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.272 203 G C 0.183 175.178 174.900 0.158 0.000 1.076 203 G CA 0.303 45.489 45.100 0.144 0.000 0.882 203 G HN 0.530 nan 8.290 nan 0.000 0.497 204 N N -0.606 118.192 118.700 0.164 0.000 2.738 204 N HA -0.232 4.501 4.740 -0.012 0.000 0.249 204 N C 0.189 175.793 175.510 0.157 0.000 1.047 204 N CA 1.435 54.560 53.050 0.126 0.000 0.707 204 N CB -1.811 36.685 38.487 0.015 0.000 0.937 204 N HN 1.006 nan 8.380 nan 0.000 0.545 205 H N 0.458 119.624 119.070 0.160 0.000 3.070 205 H HA 0.079 4.627 4.556 -0.013 0.000 0.313 205 H C 0.978 176.395 175.328 0.147 0.000 0.997 205 H CA 1.635 57.779 56.048 0.159 0.000 1.438 205 H CB 0.196 30.097 29.762 0.232 0.000 1.455 205 H HN 0.589 nan 8.280 nan 0.000 0.575 206 c N 3.122 121.480 118.600 -0.402 0.000 4.265 206 c HA -0.207 4.356 4.570 -0.012 0.000 0.287 206 c C 1.595 175.657 174.090 -0.046 0.000 1.451 206 c CA 1.107 57.312 56.329 -0.206 0.000 1.966 206 c CB -2.360 40.091 42.510 -0.099 0.000 1.302 206 c HN 1.266 nan 8.230 nan 0.000 0.794 207 G N -0.558 108.218 108.800 -0.040 0.000 2.176 207 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.252 207 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.252 207 G C 0.484 175.323 174.900 -0.103 0.000 1.024 207 G CA 0.509 45.565 45.100 -0.074 0.000 0.755 207 G HN 1.040 nan 8.290 nan 0.000 0.507 208 I N -0.010 120.520 120.570 -0.067 0.000 2.335 208 I HA 0.132 4.295 4.170 -0.012 0.000 0.251 208 I C 2.370 178.334 176.117 -0.256 0.000 1.129 208 I CA 2.684 63.902 61.300 -0.138 0.000 1.402 208 I CB 0.094 38.016 38.000 -0.129 0.000 1.069 208 I HN 0.534 nan 8.210 nan 0.000 0.424 209 A N -1.590 121.077 122.820 -0.255 0.000 2.503 209 A HA 0.264 4.577 4.320 -0.012 0.000 0.263 209 A C 1.990 179.296 177.584 -0.463 0.000 1.258 209 A CA 0.312 52.171 52.037 -0.297 0.000 0.936 209 A CB -0.297 18.584 19.000 -0.197 0.000 1.070 209 A HN 0.314 nan 8.150 nan 0.000 0.522 210 S N -0.234 115.092 115.700 -0.623 0.000 2.355 210 S HA 0.018 4.481 4.470 -0.012 0.000 0.222 210 S C 0.028 173.899 174.600 -1.215 0.000 1.031 210 S CA 1.198 58.655 58.200 -1.238 0.000 0.993 210 S CB -0.254 62.417 63.200 -0.882 0.000 0.859 210 S HN 0.547 nan 8.310 nan 0.000 0.453 211 F N 1.361 121.240 119.950 -0.119 0.000 2.646 211 F HA 0.407 4.918 4.527 -0.026 0.000 0.336 211 F C -2.999 172.804 175.800 0.005 0.000 1.437 211 F CA -2.421 55.578 58.000 -0.001 0.000 1.142 211 F CB 0.912 39.943 39.000 0.053 0.000 1.530 211 F HN -0.063 nan 8.300 nan 0.000 0.591 212 P HA 0.503 nan 4.420 nan 0.000 0.288 212 P C -0.515 176.890 177.300 0.176 0.000 1.267 212 P CA -0.396 62.757 63.100 0.089 0.000 0.815 212 P CB 1.904 33.608 31.700 0.007 0.000 0.989 213 S N 1.291 117.129 115.700 0.230 0.000 2.550 213 S HA 0.798 5.261 4.470 -0.012 0.000 0.270 213 S C -1.568 173.235 174.600 0.339 0.000 1.145 213 S CA -0.789 57.578 58.200 0.278 0.000 0.852 213 S CB 1.084 64.492 63.200 0.347 0.000 1.119 213 S HN 0.515 nan 8.310 nan 0.000 0.465 214 Y N -1.092 119.273 120.300 0.107 0.000 2.534 214 Y HA 0.917 5.447 4.550 -0.033 0.000 0.345 214 Y C -3.387 172.307 175.900 -0.343 0.000 1.031 214 Y CA -2.492 55.549 58.100 -0.099 0.000 1.022 214 Y CB 1.442 39.860 38.460 -0.070 0.000 1.292 214 Y HN 0.584 nan 8.280 nan 0.000 0.459 215 P HA 0.485 nan 4.420 nan 0.000 0.283 215 P C -1.383 175.815 177.300 -0.169 0.000 1.278 215 P CA -0.438 62.305 63.100 -0.596 0.000 0.834 215 P CB 2.434 33.593 31.700 -0.902 0.000 1.150 216 E N -0.300 119.821 120.200 -0.131 0.000 2.383 216 E HA 0.535 4.878 4.350 -0.012 0.000 0.275 216 E C -0.882 175.689 176.600 -0.048 0.000 0.918 216 E CA -0.699 55.674 56.400 -0.044 0.000 0.764 216 E CB 2.060 31.760 29.700 0.001 0.000 1.252 216 E HN 0.332 nan 8.360 nan 0.000 0.449 217 I N 2.372 122.924 120.570 -0.030 0.000 2.382 217 I HA 0.382 4.545 4.170 -0.012 0.000 0.285 217 I C 0.117 176.227 176.117 -0.011 0.000 1.007 217 I CA -0.626 60.662 61.300 -0.019 0.000 1.142 217 I CB 0.810 38.802 38.000 -0.014 0.000 1.289 217 I HN 0.323 nan 8.210 nan 0.000 0.453 218 L N 4.451 125.669 121.223 -0.009 0.000 2.375 218 L HA 0.899 5.233 4.340 -0.012 0.000 0.271 218 L C 1.093 177.963 176.870 -0.001 0.000 1.107 218 L CA -0.616 54.221 54.840 -0.004 0.000 0.806 218 L CB 0.669 42.724 42.059 -0.006 0.000 1.146 218 L HN 0.842 nan 8.230 nan 0.000 0.447 219 A N 0.000 122.821 122.820 0.002 0.000 2.254 219 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 219 A CA 0.000 52.040 52.037 0.004 0.000 0.836 219 A CB 0.000 19.003 19.000 0.006 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486