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 1ym0_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGIEARPY EFPWQVSVRR KSDSHFcGGS IINDRWVVCA AHcMAPALVS DATA SEQUENCE LVVGEHDSSA ASTVRQTHDV DSIFVNENYD PATLENDVSV IKTAVAITFD DATA SEQUENCE INVGPICAPD PANDYVXYRK SQCSGWGTIN SGGVCCPAVL RYVTLNITTN DATA SEQUENCE AFcDAVYTDT IYDDMIcATD TDRDScQGDS GGPLSVKDSG IFSLVGIVSW DATA SEQUENCE GIXGcASGYP GVYSRVGFHA GWITDTITNN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 17 V N 3.826 123.746 119.914 0.008 0.000 2.435 17 V HA 0.714 4.834 4.120 0.000 0.000 0.290 17 V C 1.100 177.188 176.094 -0.010 0.000 1.030 17 V CA 0.427 62.730 62.300 0.005 0.000 0.881 17 V CB 1.374 33.210 31.823 0.022 0.000 0.983 17 V HN 1.146 nan 8.190 nan 0.000 0.445 18 G N 3.404 112.191 108.800 -0.021 0.000 2.153 18 G HA2 -0.147 3.813 3.960 0.000 0.000 0.252 18 G HA3 -0.147 3.813 3.960 0.000 0.000 0.252 18 G C 0.457 175.316 174.900 -0.068 0.000 0.994 18 G CA 0.281 45.361 45.100 -0.033 0.000 0.698 18 G HN 1.322 nan 8.290 nan 0.000 0.521 19 G N -0.704 108.041 108.800 -0.091 0.000 2.828 19 G HA2 0.922 4.882 3.960 0.000 0.000 0.244 19 G HA3 0.922 4.882 3.960 0.000 0.000 0.244 19 G C 0.077 174.871 174.900 -0.175 0.000 1.365 19 G CA -0.519 44.478 45.100 -0.172 0.000 1.041 19 G HN 1.339 nan 8.290 nan 0.000 0.560 20 I N -3.571 116.841 120.570 -0.264 0.000 3.145 20 I HA 0.622 4.792 4.170 0.000 0.000 0.313 20 I C -0.646 175.419 176.117 -0.086 0.000 1.122 20 I CA -1.057 60.144 61.300 -0.166 0.000 0.987 20 I CB 2.344 40.245 38.000 -0.165 0.000 1.236 20 I HN 0.366 nan 8.210 nan 0.000 0.453 21 E N 1.739 121.936 120.200 -0.006 0.000 2.392 21 E HA 0.392 4.742 4.350 0.000 0.000 0.264 21 E C -0.215 176.499 176.600 0.190 0.000 1.024 21 E CA -0.264 56.168 56.400 0.052 0.000 0.903 21 E CB 1.196 30.921 29.700 0.041 0.000 0.963 21 E HN 0.684 nan 8.360 nan 0.000 0.432 22 A N 3.908 126.877 122.820 0.248 0.000 2.286 22 A HA 0.364 4.684 4.320 0.000 0.000 0.286 22 A C 0.035 177.736 177.584 0.195 0.000 1.097 22 A CA -0.338 51.899 52.037 0.333 0.000 0.821 22 A CB 0.656 19.870 19.000 0.358 0.000 1.076 22 A HN 0.628 nan 8.150 nan 0.000 0.490 23 R N 0.439 120.933 120.500 -0.011 0.000 2.560 23 R HA 0.343 4.683 4.340 0.000 0.000 0.270 23 R C -2.516 173.520 176.300 -0.440 0.000 1.074 23 R CA -1.605 54.406 56.100 -0.149 0.000 1.140 23 R CB 0.121 30.320 30.300 -0.168 0.000 1.073 23 R HN 0.413 nan 8.270 nan 0.000 0.527 24 P HA -0.114 nan 4.420 nan 0.000 0.256 24 P C -1.109 175.653 177.300 -0.896 0.000 1.173 24 P CA 0.867 63.135 63.100 -1.387 0.000 0.768 24 P CB -0.069 31.028 31.700 -1.005 0.000 0.758 25 Y N 0.241 120.363 120.300 -0.296 0.000 3.929 25 Y HA -0.288 4.262 4.550 0.000 0.000 0.225 25 Y C 1.600 177.241 175.900 -0.431 0.000 1.200 25 Y CA 0.695 58.636 58.100 -0.266 0.000 1.791 25 Y CB -2.461 35.875 38.460 -0.207 0.000 1.561 25 Y HN 0.411 nan 8.280 nan 0.000 0.657 26 E N 0.414 120.300 120.200 -0.523 0.000 2.150 26 E HA -0.084 4.266 4.350 0.000 0.000 0.193 26 E C 0.031 175.813 176.600 -1.363 0.000 0.985 26 E CA 0.990 56.849 56.400 -0.902 0.000 0.814 26 E CB 0.061 29.087 29.700 -1.123 0.000 0.752 26 E HN 0.410 nan 8.360 nan 0.000 0.466 27 F N 0.565 120.075 119.950 -0.734 0.000 2.449 27 F HA 0.298 4.825 4.527 0.000 0.000 0.344 27 F C -1.826 173.188 175.800 -1.310 0.000 1.180 27 F CA -2.377 54.822 58.000 -1.335 0.000 1.209 27 F CB 1.526 39.987 39.000 -0.899 0.000 1.440 27 F HN -0.045 nan 8.300 nan 0.000 0.526 28 P HA -0.177 nan 4.420 nan 0.000 0.224 28 P C 0.799 177.898 177.300 -0.334 0.000 1.142 28 P CA 1.430 64.217 63.100 -0.522 0.000 0.778 28 P CB -0.132 31.348 31.700 -0.368 0.000 0.764 29 W N -0.794 120.502 121.300 -0.007 0.000 3.197 29 W HA 0.394 5.054 4.660 -0.000 0.000 0.274 29 W C 0.689 177.252 176.519 0.074 0.000 1.297 29 W CA -0.637 56.712 57.345 0.007 0.000 1.662 29 W CB -1.472 27.976 29.460 -0.020 0.000 1.106 29 W HN -0.164 nan 8.180 nan 0.000 0.663 30 Q N 2.242 122.022 119.800 -0.032 0.000 2.330 30 Q HA 0.285 4.625 4.340 0.000 0.000 0.279 30 Q C -0.719 175.438 176.000 0.262 0.000 1.024 30 Q CA 0.327 56.216 55.803 0.144 0.000 0.900 30 Q CB 0.920 29.666 28.738 0.013 0.000 1.221 30 Q HN 0.122 nan 8.270 nan 0.000 0.396 31 V N 3.163 123.260 119.914 0.305 0.000 2.680 31 V HA 0.531 4.651 4.120 0.000 0.000 0.309 31 V C -0.686 175.602 176.094 0.323 0.000 1.052 31 V CA -0.831 61.628 62.300 0.266 0.000 0.908 31 V CB 2.139 34.062 31.823 0.167 0.000 1.001 31 V HN 0.792 nan 8.190 nan 0.000 0.431 32 S N 3.111 118.913 115.700 0.171 0.000 2.498 32 S HA 0.592 5.062 4.470 0.000 0.000 0.324 32 S C -0.747 173.775 174.600 -0.131 0.000 1.071 32 S CA -0.475 57.759 58.200 0.057 0.000 1.113 32 S CB 0.915 63.959 63.200 -0.259 0.000 0.976 32 S HN 0.490 nan 8.310 nan 0.000 0.462 33 V N 7.155 126.859 119.914 -0.350 0.000 2.432 33 V HA 0.569 4.689 4.120 0.000 0.000 0.275 33 V C 0.351 175.965 176.094 -0.800 0.000 1.043 33 V CA -0.424 61.552 62.300 -0.540 0.000 0.925 33 V CB 0.745 32.154 31.823 -0.691 0.000 0.985 33 V HN 0.842 nan 8.190 nan 0.000 0.466 34 R N 2.764 123.026 120.500 -0.396 0.000 2.836 34 R HA 0.650 4.990 4.340 0.000 0.000 0.269 34 R C -0.863 175.573 176.300 0.228 0.000 1.010 34 R CA -1.306 54.729 56.100 -0.108 0.000 0.930 34 R CB 1.845 32.117 30.300 -0.048 0.000 1.218 34 R HN 0.525 nan 8.270 nan 0.000 0.473 35 R N 1.641 122.338 120.500 0.329 0.000 2.296 35 R HA 0.040 4.380 4.340 0.000 0.000 0.323 35 R C 0.354 176.715 176.300 0.103 0.000 1.067 35 R CA 0.225 56.452 56.100 0.211 0.000 0.946 35 R CB 0.409 30.780 30.300 0.118 0.000 0.991 35 R HN 0.565 nan 8.270 nan 0.000 0.448 36 K N 3.103 123.547 120.400 0.074 0.000 2.818 36 K HA -0.127 4.193 4.320 0.000 0.000 0.222 36 K C 0.278 176.892 176.600 0.023 0.000 0.929 36 K CA 0.893 57.203 56.287 0.037 0.000 1.026 36 K CB -0.385 32.130 32.500 0.026 0.000 0.853 36 K HN 0.856 nan 8.250 nan 0.000 0.473 37 S N 0.289 116.002 115.700 0.021 0.000 2.472 37 S HA -0.275 4.195 4.470 0.000 0.000 0.296 37 S C 0.561 175.175 174.600 0.024 0.000 1.001 37 S CA 1.490 59.703 58.200 0.021 0.000 1.003 37 S CB -0.811 62.404 63.200 0.025 0.000 0.688 37 S HN 0.723 nan 8.310 nan 0.000 0.509 38 D N 0.052 120.467 120.400 0.025 0.000 2.751 38 D HA -0.181 4.459 4.640 0.000 0.000 0.233 38 D C -0.310 176.005 176.300 0.025 0.000 1.149 38 D CA 1.095 55.103 54.000 0.014 0.000 0.682 38 D CB -1.483 39.314 40.800 -0.004 0.000 1.068 38 D HN 0.648 nan 8.370 nan 0.000 0.429 39 S N 0.157 115.896 115.700 0.065 0.000 2.410 39 S HA 0.150 4.620 4.470 0.000 0.000 0.304 39 S C -0.343 174.347 174.600 0.150 0.000 1.095 39 S CA -0.734 57.526 58.200 0.100 0.000 1.089 39 S CB 0.553 63.818 63.200 0.108 0.000 0.968 39 S HN 0.338 nan 8.310 nan 0.000 0.480 40 H N 5.542 124.610 119.070 -0.002 0.000 3.004 40 H HA 0.090 4.646 4.556 0.000 0.000 0.316 40 H C 0.195 175.577 175.328 0.089 0.000 1.014 40 H CA 0.551 56.564 56.048 -0.058 0.000 1.454 40 H CB 0.200 29.872 29.762 -0.150 0.000 1.472 40 H HN 0.839 nan 8.280 nan 0.000 0.571 41 F N 2.123 121.826 119.950 -0.412 0.000 2.831 41 F HA 0.398 4.925 4.527 0.000 0.000 0.334 41 F C -0.467 175.187 175.800 -0.244 0.000 1.071 41 F CA -0.806 57.078 58.000 -0.194 0.000 1.172 41 F CB 0.121 39.072 39.000 -0.082 0.000 1.054 41 F HN 0.320 nan 8.300 nan 0.000 0.572 42 c N 0.680 118.769 118.600 -0.852 0.000 3.285 42 c HA 0.763 5.333 4.570 0.000 0.000 0.325 42 c C 0.615 174.483 174.090 -0.371 0.000 1.304 42 c CA -0.599 55.482 56.329 -0.413 0.000 1.319 42 c CB 1.154 43.496 42.510 -0.279 0.000 1.640 42 c HN 0.708 nan 8.230 nan 0.000 0.477 43 G N 0.152 108.954 108.800 0.004 0.000 2.531 43 G HA2 0.810 4.770 3.960 0.000 0.000 0.313 43 G HA3 0.810 4.770 3.960 0.000 0.000 0.313 43 G C -0.274 174.675 174.900 0.081 0.000 1.238 43 G CA 0.192 45.391 45.100 0.166 0.000 0.994 43 G HN 1.372 nan 8.290 nan 0.000 0.493 44 G N -1.780 107.107 108.800 0.146 0.000 2.608 44 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 44 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 44 G C -1.390 173.624 174.900 0.190 0.000 1.425 44 G CA -0.320 44.858 45.100 0.130 0.000 0.787 44 G HN 0.822 nan 8.290 nan 0.000 0.484 45 S N -0.167 115.646 115.700 0.188 0.000 2.594 45 S HA 0.480 4.950 4.470 0.000 0.000 0.296 45 S C -0.075 174.656 174.600 0.218 0.000 1.124 45 S CA -0.434 57.906 58.200 0.233 0.000 1.011 45 S CB 1.199 64.504 63.200 0.174 0.000 1.016 45 S HN 0.538 nan 8.310 nan 0.000 0.485 46 I N 4.180 124.907 120.570 0.261 0.000 2.533 46 I HA 0.143 4.314 4.170 0.000 0.000 0.284 46 I C 1.173 177.411 176.117 0.202 0.000 1.109 46 I CA 0.161 61.606 61.300 0.242 0.000 1.412 46 I CB 0.477 38.628 38.000 0.251 0.000 1.396 46 I HN 0.749 nan 8.210 nan 0.000 0.543 47 I N 2.432 123.129 120.570 0.211 0.000 4.187 47 I HA 0.328 4.498 4.170 0.000 0.000 0.326 47 I C 0.029 176.266 176.117 0.200 0.000 1.302 47 I CA -0.169 61.223 61.300 0.154 0.000 1.196 47 I CB 0.268 38.337 38.000 0.116 0.000 1.095 47 I HN 0.711 nan 8.210 nan 0.000 0.411 48 N N 0.025 118.918 118.700 0.322 0.000 3.355 48 N HA 0.042 4.782 4.740 0.000 0.000 0.238 48 N C -0.477 175.310 175.510 0.462 0.000 1.466 48 N CA -0.105 53.191 53.050 0.411 0.000 0.882 48 N CB 0.168 38.828 38.487 0.289 0.000 1.406 48 N HN -0.004 nan 8.380 nan 0.000 0.500 49 D N -1.215 119.317 120.400 0.220 0.000 2.390 49 D HA 0.012 4.652 4.640 0.000 0.000 0.235 49 D C 0.335 176.552 176.300 -0.139 0.000 1.040 49 D CA 0.654 54.509 54.000 -0.241 0.000 0.923 49 D CB 0.077 40.453 40.800 -0.707 0.000 0.886 49 D HN 0.438 nan 8.370 nan 0.000 0.532 50 R N -1.650 118.844 120.500 -0.009 0.000 2.555 50 R HA 0.192 4.532 4.340 0.000 0.000 0.312 50 R C -0.814 175.261 176.300 -0.375 0.000 0.938 50 R CA -0.134 55.846 56.100 -0.201 0.000 1.112 50 R CB 0.244 30.415 30.300 -0.215 0.000 1.535 50 R HN 0.128 nan 8.270 nan 0.000 0.525 51 W N 0.089 121.413 121.300 0.038 0.000 2.819 51 W HA 0.589 5.249 4.660 0.000 0.000 0.337 51 W C -0.506 176.060 176.519 0.078 0.000 1.077 51 W CA -0.744 56.633 57.345 0.053 0.000 1.226 51 W CB 1.806 31.287 29.460 0.035 0.000 1.419 51 W HN -0.427 nan 8.180 nan 0.000 0.502 52 V N 3.233 123.354 119.914 0.344 0.000 2.638 52 V HA 0.436 4.556 4.120 0.000 0.000 0.306 52 V C -0.556 175.692 176.094 0.258 0.000 1.052 52 V CA -1.114 61.333 62.300 0.245 0.000 0.885 52 V CB 1.812 33.727 31.823 0.154 0.000 0.999 52 V HN 0.304 nan 8.190 nan 0.000 0.424 53 V N 3.883 123.924 119.914 0.211 0.000 2.509 53 V HA 0.534 4.654 4.120 0.000 0.000 0.284 53 V C 0.191 176.377 176.094 0.152 0.000 1.047 53 V CA 0.030 62.446 62.300 0.193 0.000 0.952 53 V CB 1.373 33.294 31.823 0.163 0.000 0.988 53 V HN 1.083 nan 8.190 nan 0.000 0.469 54 C N 3.648 123.028 119.300 0.134 0.000 3.311 54 C HA 0.915 5.375 4.460 0.000 0.000 0.366 54 C C 0.118 175.117 174.990 0.015 0.000 1.694 54 C CA -0.067 58.990 59.018 0.065 0.000 1.244 54 C CB 1.570 29.335 27.740 0.042 0.000 2.038 54 C HN 1.029 nan 8.230 nan 0.000 0.436 55 A N 0.522 123.293 122.820 -0.082 0.000 2.295 55 A HA 0.682 5.002 4.320 0.000 0.000 0.318 55 A C 0.865 178.281 177.584 -0.279 0.000 1.134 55 A CA 0.439 52.370 52.037 -0.175 0.000 0.827 55 A CB 0.757 19.590 19.000 -0.278 0.000 1.136 55 A HN 1.788 nan 8.150 nan 0.000 0.493 56 A N 0.600 123.190 122.820 -0.385 0.000 1.898 56 A HA -0.131 4.189 4.320 0.000 0.000 0.216 56 A C 1.804 179.006 177.584 -0.637 0.000 1.181 56 A CA 1.766 53.441 52.037 -0.603 0.000 0.620 56 A CB -1.105 17.251 19.000 -1.074 0.000 0.819 56 A HN 1.103 nan 8.150 nan 0.000 0.442 57 H N -1.657 117.079 119.070 -0.556 0.000 2.518 57 H HA -0.079 4.477 4.556 0.000 0.000 0.289 57 H C 1.785 177.083 175.328 -0.050 0.000 1.051 57 H CA 1.420 57.340 56.048 -0.213 0.000 1.280 57 H CB -0.582 29.183 29.762 0.006 0.000 1.380 57 H HN 0.429 nan 8.280 nan 0.000 0.566 58 c N 1.014 119.354 118.600 -0.433 0.000 2.492 58 c HA 0.182 4.752 4.570 0.000 0.000 0.279 58 c C 1.229 175.346 174.090 0.046 0.000 1.335 58 c CA -0.201 56.049 56.329 -0.132 0.000 1.734 58 c CB -0.321 42.098 42.510 -0.151 0.000 2.027 58 c HN 0.418 nan 8.230 nan 0.000 0.496 59 M N 1.087 120.665 119.600 -0.036 0.000 2.318 59 M HA 0.436 4.916 4.480 0.000 0.000 0.347 59 M C 0.061 176.357 176.300 -0.007 0.000 1.175 59 M CA -0.436 54.873 55.300 0.014 0.000 1.075 59 M CB 0.662 33.273 32.600 0.018 0.000 1.614 59 M HN 0.203 nan 8.290 nan 0.000 0.456 60 A N 4.647 127.457 122.820 -0.017 0.000 2.366 60 A HA 0.505 4.825 4.320 0.000 0.000 0.272 60 A C -1.592 175.985 177.584 -0.013 0.000 1.135 60 A CA -1.161 50.863 52.037 -0.021 0.000 0.804 60 A CB -0.207 18.780 19.000 -0.021 0.000 1.064 60 A HN 0.624 nan 8.150 nan 0.000 0.499 61 P HA -0.245 nan 4.420 nan 0.000 0.216 61 P C 1.602 178.896 177.300 -0.010 0.000 1.154 61 P CA 2.390 65.476 63.100 -0.024 0.000 0.865 61 P CB 0.205 31.876 31.700 -0.049 0.000 0.789 62 A N -1.188 121.624 122.820 -0.013 0.000 2.067 62 A HA -0.093 4.227 4.320 0.000 0.000 0.219 62 A C 1.876 179.460 177.584 0.001 0.000 1.158 62 A CA 1.157 53.190 52.037 -0.008 0.000 0.661 62 A CB -1.276 17.717 19.000 -0.012 0.000 0.801 62 A HN 0.187 nan 8.150 nan 0.000 0.452 63 L N -0.499 120.728 121.223 0.007 0.000 2.607 63 L HA 0.189 4.529 4.340 0.000 0.000 0.228 63 L C -0.466 176.434 176.870 0.049 0.000 1.123 63 L CA -0.218 54.632 54.840 0.016 0.000 0.890 63 L CB 0.307 42.366 42.059 0.001 0.000 1.103 63 L HN 0.044 nan 8.230 nan 0.000 0.468 64 V N -0.901 119.047 119.914 0.057 0.000 2.628 64 V HA 0.434 4.554 4.120 0.000 0.000 0.306 64 V C -0.089 176.036 176.094 0.053 0.000 1.045 64 V CA -0.391 61.966 62.300 0.095 0.000 0.905 64 V CB 2.066 33.958 31.823 0.114 0.000 0.997 64 V HN 0.051 nan 8.190 nan 0.000 0.436 65 S N 4.345 120.072 115.700 0.044 0.000 2.521 65 S HA 0.696 5.166 4.470 0.000 0.000 0.295 65 S C -0.804 173.796 174.600 -0.000 0.000 1.098 65 S CA -0.541 57.673 58.200 0.022 0.000 0.999 65 S CB 1.377 64.587 63.200 0.015 0.000 1.034 65 S HN 0.508 nan 8.310 nan 0.000 0.483 66 L N 3.011 124.252 121.223 0.030 0.000 2.287 66 L HA 0.591 4.931 4.340 0.000 0.000 0.287 66 L C -0.889 176.024 176.870 0.072 0.000 1.022 66 L CA -0.823 54.032 54.840 0.025 0.000 0.814 66 L CB 1.345 43.422 42.059 0.029 0.000 1.217 66 L HN 0.311 nan 8.230 nan 0.000 0.420 67 V N 4.556 124.491 119.914 0.036 0.000 2.370 67 V HA 0.459 4.579 4.120 0.000 0.000 0.283 67 V C 0.148 176.301 176.094 0.098 0.000 1.023 67 V CA -0.613 61.721 62.300 0.056 0.000 0.857 67 V CB 1.917 33.724 31.823 -0.026 0.000 0.985 67 V HN 0.554 nan 8.190 nan 0.000 0.443 68 V N 1.578 121.584 119.914 0.152 0.000 3.019 68 V HA 1.023 5.143 4.120 0.000 0.000 0.317 68 V C 0.854 177.054 176.094 0.177 0.000 1.094 68 V CA -0.111 62.294 62.300 0.176 0.000 1.000 68 V CB 1.309 33.233 31.823 0.168 0.000 1.060 68 V HN 1.450 nan 8.190 nan 0.000 0.443 69 G N 0.783 109.701 108.800 0.197 0.000 2.160 69 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 69 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 69 G C -0.082 175.040 174.900 0.369 0.000 1.008 69 G CA 0.682 45.895 45.100 0.188 0.000 0.724 69 G HN 1.419 nan 8.290 nan 0.000 0.514 70 E N -1.050 119.380 120.200 0.383 0.000 2.283 70 E HA 0.706 5.057 4.350 0.000 0.000 0.271 70 E C 0.731 177.658 176.600 0.544 0.000 1.031 70 E CA -0.506 56.119 56.400 0.375 0.000 0.868 70 E CB 0.964 30.754 29.700 0.149 0.000 1.094 70 E HN 0.419 nan 8.360 nan 0.000 0.401 71 H N 1.151 120.403 119.070 0.304 0.000 2.587 71 H HA 0.262 4.818 4.556 0.000 0.000 0.133 71 H C -0.973 174.521 175.328 0.276 0.000 1.140 71 H CA 0.215 56.371 56.048 0.180 0.000 1.119 71 H CB 0.305 29.943 29.762 -0.207 0.000 0.844 71 H HN 0.461 nan 8.280 nan 0.000 0.265 72 D N 0.855 121.281 120.400 0.044 0.000 2.454 72 D HA 0.136 4.776 4.640 0.000 0.000 0.225 72 D C 0.775 177.088 176.300 0.020 0.000 1.081 72 D CA 0.419 54.408 54.000 -0.017 0.000 0.864 72 D CB 1.070 41.873 40.800 0.005 0.000 1.040 72 D HN 0.460 nan 8.370 nan 0.000 0.517 73 S N 1.651 117.326 115.700 -0.041 0.000 2.469 73 S HA -0.180 4.290 4.470 0.000 0.000 0.238 73 S C 1.570 176.133 174.600 -0.060 0.000 0.998 73 S CA 1.075 59.203 58.200 -0.119 0.000 0.957 73 S CB -0.254 62.777 63.200 -0.283 0.000 0.764 73 S HN 0.354 nan 8.310 nan 0.000 0.514 74 S N 0.450 116.133 115.700 -0.028 0.000 2.575 74 S HA 0.640 5.110 4.470 0.000 0.000 0.215 74 S C 0.508 175.110 174.600 0.004 0.000 0.966 74 S CA -0.166 58.026 58.200 -0.013 0.000 0.911 74 S CB -0.122 63.074 63.200 -0.007 0.000 0.780 74 S HN 0.757 nan 8.310 nan 0.000 0.514 75 A N 1.116 123.946 122.820 0.017 0.000 2.320 75 A HA 0.882 5.202 4.320 0.000 0.000 0.334 75 A C 0.247 177.853 177.584 0.036 0.000 1.147 75 A CA -0.487 51.570 52.037 0.033 0.000 0.820 75 A CB 0.862 19.894 19.000 0.053 0.000 1.218 75 A HN 0.724 nan 8.150 nan 0.000 0.482 76 A N 0.603 123.443 122.820 0.034 0.000 2.425 76 A HA 0.602 4.922 4.320 0.000 0.000 0.249 76 A C 0.408 178.023 177.584 0.051 0.000 1.084 76 A CA 0.485 52.541 52.037 0.033 0.000 0.781 76 A CB 0.178 19.192 19.000 0.025 0.000 1.019 76 A HN 1.811 nan 8.150 nan 0.000 0.490 77 S N -0.229 115.502 115.700 0.052 0.000 2.546 77 S HA 0.485 4.955 4.470 0.000 0.000 0.272 77 S C 0.596 175.226 174.600 0.050 0.000 1.140 77 S CA 0.167 58.411 58.200 0.075 0.000 0.920 77 S CB 1.271 64.544 63.200 0.121 0.000 1.083 77 S HN 1.361 nan 8.310 nan 0.000 0.476 78 T N 1.178 115.757 114.554 0.042 0.000 3.081 78 T HA 0.143 4.493 4.350 0.000 0.000 0.250 78 T C 1.384 176.083 174.700 -0.003 0.000 1.100 78 T CA 0.770 62.879 62.100 0.015 0.000 1.038 78 T CB -0.058 68.814 68.868 0.007 0.000 0.962 78 T HN 0.359 nan 8.240 nan 0.000 0.516 79 V N 0.433 120.349 119.914 0.002 0.000 2.825 79 V HA 0.237 4.357 4.120 0.000 0.000 0.246 79 V C 1.562 177.649 176.094 -0.012 0.000 1.068 79 V CA 0.080 62.338 62.300 -0.069 0.000 1.088 79 V CB -0.524 31.158 31.823 -0.235 0.000 0.733 79 V HN 0.424 nan 8.190 nan 0.000 0.468 80 R N 1.955 122.489 120.500 0.055 0.000 2.502 80 R HA 0.023 4.363 4.340 0.000 0.000 0.292 80 R C -0.399 175.926 176.300 0.043 0.000 0.998 80 R CA 0.486 56.630 56.100 0.073 0.000 1.056 80 R CB 0.132 30.475 30.300 0.072 0.000 0.939 80 R HN 0.512 nan 8.270 nan 0.000 0.411 81 Q N 2.565 122.408 119.800 0.071 0.000 2.331 81 Q HA 0.269 4.609 4.340 0.000 0.000 0.267 81 Q C -1.064 174.979 176.000 0.071 0.000 1.006 81 Q CA -0.691 55.143 55.803 0.052 0.000 0.818 81 Q CB 2.661 31.495 28.738 0.160 0.000 1.276 81 Q HN 0.525 nan 8.270 nan 0.000 0.450 82 T N 2.295 116.821 114.554 -0.047 0.000 2.771 82 T HA 0.391 4.741 4.350 0.000 0.000 0.281 82 T C -0.999 173.623 174.700 -0.129 0.000 0.982 82 T CA -0.565 61.523 62.100 -0.021 0.000 0.978 82 T CB 0.358 69.203 68.868 -0.038 0.000 0.930 82 T HN 0.391 nan 8.240 nan 0.000 0.447 83 H N 1.145 120.206 119.070 -0.014 0.000 2.495 83 H HA 0.417 4.973 4.556 0.000 0.000 0.348 83 H C -0.318 174.993 175.328 -0.028 0.000 1.113 83 H CA -0.661 55.373 56.048 -0.023 0.000 1.195 83 H CB 1.027 30.775 29.762 -0.023 0.000 1.521 83 H HN 0.456 nan 8.280 nan 0.000 0.509 84 D N 1.257 121.698 120.400 0.069 0.000 2.329 84 D HA 0.164 4.804 4.640 0.000 0.000 0.246 84 D C -0.159 176.155 176.300 0.025 0.000 1.111 84 D CA -0.258 53.759 54.000 0.028 0.000 0.941 84 D CB 1.620 42.419 40.800 -0.001 0.000 1.169 84 D HN 0.107 nan 8.370 nan 0.000 0.441 85 V N 1.720 121.634 119.914 -0.000 0.000 2.439 85 V HA 0.045 4.165 4.120 0.000 0.000 0.282 85 V C 1.062 177.126 176.094 -0.050 0.000 1.039 85 V CA -0.261 62.022 62.300 -0.029 0.000 0.913 85 V CB 1.667 33.478 31.823 -0.019 0.000 0.983 85 V HN 0.548 nan 8.190 nan 0.000 0.460 86 D N 3.012 123.361 120.400 -0.085 0.000 2.144 86 D HA 0.010 4.650 4.640 0.000 0.000 0.207 86 D C 0.703 176.951 176.300 -0.087 0.000 0.970 86 D CA 1.184 55.133 54.000 -0.085 0.000 0.853 86 D CB 0.440 41.171 40.800 -0.115 0.000 1.007 86 D HN 0.699 nan 8.370 nan 0.000 0.469 87 S N -1.226 114.406 115.700 -0.114 0.000 2.570 87 S HA 0.578 5.048 4.470 0.000 0.000 0.270 87 S C -0.933 173.553 174.600 -0.191 0.000 1.149 87 S CA -1.028 57.067 58.200 -0.175 0.000 0.837 87 S CB 1.493 64.593 63.200 -0.166 0.000 1.124 87 S HN 0.143 nan 8.310 nan 0.000 0.465 88 I N 1.200 121.559 120.570 -0.351 0.000 2.545 88 I HA 0.525 4.695 4.170 0.000 0.000 0.292 88 I C -1.641 174.230 176.117 -0.409 0.000 1.040 88 I CA -0.647 60.541 61.300 -0.186 0.000 1.068 88 I CB 1.756 39.710 38.000 -0.076 0.000 1.251 88 I HN 0.598 nan 8.210 nan 0.000 0.424 89 F N 5.430 125.513 119.950 0.221 0.000 2.496 89 F HA 0.463 4.990 4.527 0.000 0.000 0.341 89 F C -0.185 175.823 175.800 0.347 0.000 1.134 89 F CA -0.809 57.356 58.000 0.275 0.000 0.968 89 F CB 1.655 40.819 39.000 0.274 0.000 1.205 89 F HN -0.022 nan 8.300 nan 0.000 0.436 90 V N 3.181 123.311 119.914 0.360 0.000 2.481 90 V HA 0.211 4.331 4.120 0.000 0.000 0.286 90 V C 0.320 176.532 176.094 0.197 0.000 1.042 90 V CA -1.110 61.308 62.300 0.197 0.000 0.928 90 V CB 1.487 33.350 31.823 0.066 0.000 0.986 90 V HN 0.694 nan 8.190 nan 0.000 0.462 91 N N 4.144 122.743 118.700 -0.168 0.000 2.359 91 N HA -0.060 4.680 4.740 0.000 0.000 0.261 91 N C 1.432 176.906 175.510 -0.060 0.000 1.267 91 N CA 0.065 52.842 53.050 -0.454 0.000 0.864 91 N CB 0.947 38.893 38.487 -0.902 0.000 1.063 91 N HN 0.856 nan 8.380 nan 0.000 0.474 92 E N 3.358 123.602 120.200 0.074 0.000 2.209 92 E HA -0.230 4.120 4.350 0.000 0.000 0.196 92 E C 0.085 176.714 176.600 0.049 0.000 0.993 92 E CA 1.473 57.938 56.400 0.108 0.000 0.819 92 E CB -0.452 29.344 29.700 0.160 0.000 0.745 92 E HN 0.642 nan 8.360 nan 0.000 0.477 93 N N -0.070 118.627 118.700 -0.006 0.000 2.270 93 N HA -0.011 4.729 4.740 0.000 0.000 0.198 93 N C -0.407 175.086 175.510 -0.028 0.000 1.117 93 N CA -0.342 52.698 53.050 -0.016 0.000 0.845 93 N CB -0.075 38.407 38.487 -0.009 0.000 0.980 93 N HN 0.111 nan 8.380 nan 0.000 0.486 94 Y N 2.342 122.559 120.300 -0.138 0.000 2.721 94 Y HA -0.039 4.511 4.550 0.000 0.000 0.329 94 Y C -0.097 175.734 175.900 -0.115 0.000 1.211 94 Y CA -0.388 57.627 58.100 -0.140 0.000 1.512 94 Y CB 0.173 38.559 38.460 -0.123 0.000 1.249 94 Y HN 0.023 nan 8.280 nan 0.000 0.549 95 D N 9.425 129.437 120.400 -0.645 0.000 2.441 95 D HA 0.216 4.857 4.640 0.000 0.000 0.231 95 D C -1.958 173.802 176.300 -0.899 0.000 1.073 95 D CA -2.195 51.418 54.000 -0.645 0.000 0.850 95 D CB 1.702 42.264 40.800 -0.398 0.000 1.062 95 D HN 0.403 nan 8.370 nan 0.000 0.524 96 P HA -0.105 nan 4.420 nan 0.000 0.223 96 P C 0.840 177.921 177.300 -0.365 0.000 1.144 96 P CA 0.553 63.271 63.100 -0.636 0.000 0.783 96 P CB 0.497 31.981 31.700 -0.360 0.000 0.771 97 A N 0.385 122.996 122.820 -0.348 0.000 1.911 97 A HA -0.015 4.305 4.320 0.000 0.000 0.212 97 A C 2.178 179.574 177.584 -0.314 0.000 1.189 97 A CA 1.879 53.753 52.037 -0.272 0.000 0.639 97 A CB -1.323 17.551 19.000 -0.209 0.000 0.839 97 A HN 0.340 nan 8.150 nan 0.000 0.449 98 T N -4.507 109.842 114.554 -0.341 0.000 3.044 98 T HA 0.277 4.627 4.350 0.000 0.000 0.250 98 T C 0.721 175.161 174.700 -0.433 0.000 1.081 98 T CA 0.479 62.369 62.100 -0.351 0.000 1.040 98 T CB 0.179 68.833 68.868 -0.356 0.000 0.962 98 T HN 0.441 nan 8.240 nan 0.000 0.506 99 L N 0.297 121.285 121.223 -0.393 0.000 4.696 99 L HA -0.146 4.194 4.340 0.000 0.000 0.425 99 L C 0.023 176.856 176.870 -0.062 0.000 1.115 99 L CA 0.745 55.452 54.840 -0.222 0.000 0.996 99 L CB -2.478 39.269 42.059 -0.519 0.000 2.077 99 L HN 0.598 nan 8.230 nan 0.000 0.792 100 E N 0.360 120.431 120.200 -0.215 0.000 2.398 100 E HA 0.142 4.492 4.350 0.000 0.000 0.263 100 E C 0.861 177.447 176.600 -0.023 0.000 1.046 100 E CA 0.278 56.561 56.400 -0.193 0.000 0.908 100 E CB 0.101 29.536 29.700 -0.441 0.000 0.963 100 E HN 0.348 nan 8.360 nan 0.000 0.431 101 N N 1.512 120.232 118.700 0.034 0.000 2.735 101 N HA -0.203 4.537 4.740 0.000 0.000 0.248 101 N C -0.892 174.551 175.510 -0.112 0.000 1.083 101 N CA 0.329 53.337 53.050 -0.070 0.000 0.703 101 N CB -0.641 37.813 38.487 -0.055 0.000 1.005 101 N HN 0.422 nan 8.380 nan 0.000 0.550 102 D N 1.212 121.610 120.400 -0.003 0.000 2.801 102 D HA 0.253 4.893 4.640 0.000 0.000 0.232 102 D C -0.772 175.410 176.300 -0.197 0.000 1.128 102 D CA 0.086 54.061 54.000 -0.040 0.000 1.003 102 D CB 0.202 41.107 40.800 0.175 0.000 1.110 102 D HN 0.186 nan 8.370 nan 0.000 0.477 103 V N 0.880 120.568 119.914 -0.377 0.000 2.925 103 V HA 0.807 4.927 4.120 0.000 0.000 0.311 103 V C -1.050 174.880 176.094 -0.273 0.000 1.104 103 V CA -0.273 61.837 62.300 -0.316 0.000 0.954 103 V CB 2.146 33.712 31.823 -0.427 0.000 1.022 103 V HN 0.415 nan 8.190 nan 0.000 0.427 104 S N 4.272 119.989 115.700 0.030 0.000 2.596 104 S HA 0.878 5.348 4.470 0.000 0.000 0.270 104 S C -1.092 173.749 174.600 0.401 0.000 1.155 104 S CA -0.202 58.163 58.200 0.276 0.000 0.827 104 S CB 1.510 64.788 63.200 0.129 0.000 1.130 104 S HN 1.971 nan 8.310 nan 0.000 0.467 105 V N -0.683 119.537 119.914 0.511 0.000 2.789 105 V HA 0.801 4.921 4.120 0.000 0.000 0.311 105 V C -0.900 175.538 176.094 0.573 0.000 1.073 105 V CA -0.906 61.681 62.300 0.478 0.000 0.921 105 V CB 1.151 33.180 31.823 0.345 0.000 1.009 105 V HN 0.982 nan 8.190 nan 0.000 0.426 106 I N 2.714 123.560 120.570 0.460 0.000 2.465 106 I HA 0.562 4.732 4.170 0.000 0.000 0.291 106 I C -0.253 175.871 176.117 0.011 0.000 1.014 106 I CA -0.634 60.814 61.300 0.247 0.000 1.093 106 I CB 2.072 40.145 38.000 0.122 0.000 1.267 106 I HN 0.717 nan 8.210 nan 0.000 0.431 107 K N 4.421 124.628 120.400 -0.321 0.000 2.159 107 K HA 0.487 4.807 4.320 0.000 0.000 0.266 107 K C -0.107 176.253 176.600 -0.401 0.000 0.975 107 K CA -0.450 55.343 56.287 -0.823 0.000 0.865 107 K CB 1.406 33.177 32.500 -1.215 0.000 1.087 107 K HN 0.768 nan 8.250 nan 0.000 0.446 108 T N 0.490 114.824 114.554 -0.366 0.000 2.849 108 T HA 0.313 4.663 4.350 0.000 0.000 0.284 108 T C 1.190 175.803 174.700 -0.145 0.000 1.004 108 T CA -0.324 61.664 62.100 -0.187 0.000 1.021 108 T CB 1.612 70.373 68.868 -0.178 0.000 1.013 108 T HN 0.585 nan 8.240 nan 0.000 0.527 109 A N 1.476 124.266 122.820 -0.052 0.000 1.929 109 A HA 0.379 4.699 4.320 0.000 0.000 0.216 109 A C 1.284 178.852 177.584 -0.028 0.000 1.176 109 A CA 1.215 53.228 52.037 -0.040 0.000 0.628 109 A CB -0.793 18.197 19.000 -0.017 0.000 0.816 109 A HN 1.436 nan 8.150 nan 0.000 0.444 110 V N -4.965 114.963 119.914 0.022 0.000 3.074 110 V HA 0.849 4.969 4.120 0.000 0.000 0.314 110 V C 0.031 176.139 176.094 0.022 0.000 1.117 110 V CA -1.069 61.243 62.300 0.020 0.000 1.014 110 V CB 1.068 32.907 31.823 0.028 0.000 1.057 110 V HN 0.799 nan 8.190 nan 0.000 0.438 111 A N 2.899 125.702 122.820 -0.029 0.000 2.511 111 A HA 0.563 4.883 4.320 0.000 0.000 0.242 111 A C 0.135 177.674 177.584 -0.076 0.000 1.069 111 A CA -0.222 51.753 52.037 -0.103 0.000 0.763 111 A CB -0.482 18.441 19.000 -0.127 0.000 1.001 111 A HN 0.862 nan 8.150 nan 0.000 0.498 112 I N 1.848 122.267 120.570 -0.253 0.000 2.529 112 I HA 0.077 4.247 4.170 0.000 0.000 0.284 112 I C 0.614 176.550 176.117 -0.301 0.000 1.082 112 I CA 0.196 61.352 61.300 -0.240 0.000 1.406 112 I CB 0.948 38.779 38.000 -0.282 0.000 1.405 112 I HN 0.568 nan 8.210 nan 0.000 0.548 113 T N 6.973 121.509 114.554 -0.030 0.000 2.761 113 T HA 0.339 4.689 4.350 0.000 0.000 0.296 113 T C -0.241 174.556 174.700 0.162 0.000 0.934 113 T CA -0.006 62.083 62.100 -0.018 0.000 1.091 113 T CB -0.084 68.809 68.868 0.041 0.000 0.896 113 T HN 0.195 nan 8.240 nan 0.000 0.515 114 F N 3.813 123.776 119.950 0.023 0.000 2.421 114 F HA 0.487 5.014 4.527 0.000 0.000 0.337 114 F C 0.715 176.516 175.800 0.001 0.000 1.105 114 F CA -0.989 57.021 58.000 0.017 0.000 1.049 114 F CB 1.477 40.496 39.000 0.031 0.000 1.139 114 F HN 0.649 nan 8.300 nan 0.000 0.479 115 D N 1.421 121.921 120.400 0.167 0.000 3.145 115 D HA 0.067 4.707 4.640 0.000 0.000 0.345 115 D C 0.421 176.717 176.300 -0.006 0.000 1.391 115 D CA -0.675 53.361 54.000 0.059 0.000 0.930 115 D CB 0.295 41.107 40.800 0.020 0.000 1.451 115 D HN 0.453 nan 8.370 nan 0.000 0.555 116 I N -0.173 120.378 120.570 -0.033 0.000 2.423 116 I HA -0.199 3.971 4.170 0.000 0.000 0.254 116 I C 0.596 176.656 176.117 -0.095 0.000 1.151 116 I CA 1.315 62.583 61.300 -0.054 0.000 1.421 116 I CB -0.112 37.859 38.000 -0.048 0.000 1.079 116 I HN 0.225 nan 8.210 nan 0.000 0.431 117 N N -0.110 118.500 118.700 -0.150 0.000 2.405 117 N HA 0.105 4.845 4.740 0.000 0.000 0.175 117 N C -0.250 175.161 175.510 -0.165 0.000 1.051 117 N CA 0.429 53.333 53.050 -0.244 0.000 0.899 117 N CB 1.007 39.113 38.487 -0.635 0.000 1.000 117 N HN 0.120 nan 8.380 nan 0.000 0.451 118 V N 0.228 120.085 119.914 -0.096 0.000 2.525 118 V HA 0.808 4.928 4.120 0.000 0.000 0.299 118 V C 0.156 176.173 176.094 -0.128 0.000 1.034 118 V CA -0.840 61.440 62.300 -0.034 0.000 0.863 118 V CB 1.555 33.438 31.823 0.100 0.000 0.999 118 V HN 0.206 nan 8.190 nan 0.000 0.423 119 G N 4.974 113.617 108.800 -0.262 0.000 2.623 119 G HA2 0.763 4.723 3.960 0.000 0.000 0.290 119 G HA3 0.763 4.723 3.960 0.000 0.000 0.290 119 G C -3.470 171.227 174.900 -0.338 0.000 1.437 119 G CA -1.092 43.652 45.100 -0.593 0.000 0.798 119 G HN 0.475 nan 8.290 nan 0.000 0.488 120 P HA 0.470 nan 4.420 nan 0.000 0.279 120 P C -0.466 176.867 177.300 0.055 0.000 1.252 120 P CA -0.521 62.544 63.100 -0.059 0.000 0.811 120 P CB 2.308 33.967 31.700 -0.069 0.000 1.035 121 I N 0.777 121.314 120.570 -0.054 0.000 2.664 121 I HA 0.270 4.440 4.170 0.000 0.000 0.308 121 I C -0.030 175.947 176.117 -0.233 0.000 0.984 121 I CA -0.770 60.270 61.300 -0.433 0.000 1.213 121 I CB 1.194 38.626 38.000 -0.947 0.000 1.379 121 I HN 0.350 nan 8.210 nan 0.000 0.501 122 C N 4.990 124.150 119.300 -0.233 0.000 2.595 122 C HA 0.592 5.052 4.460 0.000 0.000 0.384 122 C C 0.842 175.773 174.990 -0.099 0.000 1.289 122 C CA -0.642 58.306 59.018 -0.116 0.000 2.372 122 C CB 0.415 28.105 27.740 -0.082 0.000 2.593 122 C HN 0.802 nan 8.230 nan 0.000 0.639 123 A N 3.631 126.424 122.820 -0.045 0.000 2.332 123 A HA 0.668 4.988 4.320 0.000 0.000 0.258 123 A C -1.867 175.718 177.584 0.001 0.000 1.087 123 A CA -0.715 51.312 52.037 -0.017 0.000 0.802 123 A CB -0.242 18.759 19.000 0.001 0.000 1.042 123 A HN 0.791 nan 8.150 nan 0.000 0.489 124 P HA 0.200 nan 4.420 nan 0.000 0.279 124 P C -1.189 176.194 177.300 0.139 0.000 1.276 124 P CA -0.414 62.752 63.100 0.111 0.000 0.801 124 P CB 0.769 32.550 31.700 0.134 0.000 1.127 125 D N 0.556 121.079 120.400 0.204 0.000 2.347 125 D HA 0.173 4.813 4.640 0.000 0.000 0.235 125 D C -1.640 174.697 176.300 0.061 0.000 1.149 125 D CA -2.187 51.863 54.000 0.083 0.000 0.850 125 D CB 0.851 41.667 40.800 0.027 0.000 1.061 125 D HN 0.022 nan 8.370 nan 0.000 0.487 126 P HA -0.079 nan 4.420 nan 0.000 0.218 126 P C 0.357 177.645 177.300 -0.019 0.000 1.146 126 P CA 0.815 63.931 63.100 0.028 0.000 0.813 126 P CB 0.228 31.930 31.700 0.003 0.000 0.778 127 A N -0.941 121.848 122.820 -0.051 0.000 2.840 127 A HA 0.176 4.496 4.320 0.000 0.000 0.269 127 A C 0.374 177.868 177.584 -0.150 0.000 1.439 127 A CA 0.018 52.008 52.037 -0.080 0.000 1.083 127 A CB -1.251 17.711 19.000 -0.064 0.000 1.019 127 A HN 0.056 nan 8.150 nan 0.000 0.607 128 N N -0.112 118.448 118.700 -0.233 0.000 2.503 128 N HA 0.154 4.894 4.740 0.000 0.000 0.287 128 N C -1.161 174.043 175.510 -0.510 0.000 1.096 128 N CA -0.335 52.434 53.050 -0.468 0.000 0.936 128 N CB 1.669 39.680 38.487 -0.794 0.000 1.570 128 N HN 0.030 nan 8.380 nan 0.000 0.504 129 D N 1.683 121.896 120.400 -0.311 0.000 2.340 129 D HA 0.088 4.728 4.640 0.000 0.000 0.220 129 D C -0.072 176.221 176.300 -0.010 0.000 1.039 129 D CA 0.506 54.441 54.000 -0.107 0.000 0.866 129 D CB -0.118 40.646 40.800 -0.061 0.000 0.913 129 D HN 0.572 nan 8.370 nan 0.000 0.523 130 Y N -1.599 118.677 120.300 -0.040 0.000 4.079 130 Y HA -0.286 4.264 4.550 0.000 0.000 0.223 130 Y C 0.837 176.703 175.900 -0.056 0.000 1.155 130 Y CA -0.235 57.840 58.100 -0.041 0.000 1.805 130 Y CB -2.329 36.111 38.460 -0.033 0.000 1.571 130 Y HN -0.153 nan 8.280 nan 0.000 0.654 134 R N 2.110 122.709 120.500 0.165 0.000 2.641 134 R HA 0.203 4.543 4.340 0.000 0.000 0.269 134 R C 0.511 176.851 176.300 0.065 0.000 1.074 134 R CA -0.386 55.782 56.100 0.112 0.000 1.133 134 R CB 0.837 31.223 30.300 0.142 0.000 1.029 134 R HN 0.201 nan 8.270 nan 0.000 0.488 135 K N 0.945 121.367 120.400 0.037 0.000 2.218 135 K HA 0.134 4.454 4.320 0.000 0.000 0.276 135 K C -0.512 176.089 176.600 0.000 0.000 1.022 135 K CA -0.109 56.190 56.287 0.020 0.000 0.946 135 K CB 0.626 33.137 32.500 0.019 0.000 1.000 135 K HN 0.757 nan 8.250 nan 0.000 0.468 136 S N 2.534 118.234 115.700 -0.000 0.000 2.661 136 S HA 0.491 4.961 4.470 0.000 0.000 0.285 136 S C -1.405 173.220 174.600 0.042 0.000 1.138 136 S CA -1.071 57.116 58.200 -0.022 0.000 0.855 136 S CB 1.865 65.007 63.200 -0.095 0.000 1.136 136 S HN 0.561 nan 8.310 nan 0.000 0.484 137 Q N -0.129 119.710 119.800 0.064 0.000 2.394 137 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 137 Q C -1.278 174.743 176.000 0.035 0.000 1.089 137 Q CA -0.541 55.342 55.803 0.134 0.000 0.812 137 Q CB 2.042 30.933 28.738 0.255 0.000 1.353 137 Q HN 0.871 nan 8.270 nan 0.000 0.438 138 C N 1.677 120.997 119.300 0.034 0.000 2.551 138 C HA 0.896 5.356 4.460 0.000 0.000 0.332 138 C C -0.866 174.087 174.990 -0.062 0.000 1.139 138 C CA -0.187 58.835 59.018 0.007 0.000 1.328 138 C CB 0.396 28.197 27.740 0.101 0.000 1.903 138 C HN 0.934 nan 8.230 nan 0.000 0.459 139 S N 4.231 119.829 115.700 -0.170 0.000 2.599 139 S HA 1.033 5.503 4.470 0.000 0.000 0.294 139 S C -0.322 174.157 174.600 -0.202 0.000 1.094 139 S CA 0.089 58.120 58.200 -0.281 0.000 0.931 139 S CB 1.852 64.650 63.200 -0.670 0.000 1.093 139 S HN 2.157 nan 8.310 nan 0.000 0.488 140 G N -0.384 108.231 108.800 -0.308 0.000 2.321 140 G HA2 0.340 4.300 3.960 0.000 0.000 0.298 140 G HA3 0.340 4.300 3.960 0.000 0.000 0.298 140 G C -1.393 173.290 174.900 -0.361 0.000 1.385 140 G CA -0.870 44.072 45.100 -0.262 0.000 0.856 140 G HN 0.651 nan 8.290 nan 0.000 0.584 141 W N 1.378 122.609 121.300 -0.114 0.000 3.151 141 W HA 0.411 5.071 4.660 -0.000 0.000 0.424 141 W C 1.056 177.478 176.519 -0.161 0.000 1.012 141 W CA -0.173 57.029 57.345 -0.237 0.000 2.018 141 W CB 0.820 29.952 29.460 -0.547 0.000 1.087 141 W HN 0.810 nan 8.180 nan 0.000 0.740 142 G N 1.206 110.078 108.800 0.120 0.000 2.651 142 G HA2 0.234 4.194 3.960 0.000 0.000 0.260 142 G HA3 0.234 4.194 3.960 0.000 0.000 0.260 142 G C 0.422 175.375 174.900 0.089 0.000 1.216 142 G CA -0.235 44.948 45.100 0.138 0.000 0.913 142 G HN -0.010 nan 8.290 nan 0.000 0.535 143 T N -1.675 112.933 114.554 0.090 0.000 2.903 143 T HA 0.151 4.501 4.350 0.000 0.000 0.314 143 T C 1.488 176.214 174.700 0.044 0.000 1.078 143 T CA 0.279 62.418 62.100 0.065 0.000 1.114 143 T CB 0.807 69.715 68.868 0.066 0.000 0.987 143 T HN 0.754 nan 8.240 nan 0.000 0.548 144 I N -1.704 118.885 120.570 0.032 0.000 3.793 144 I HA 0.390 4.560 4.170 0.000 0.000 0.315 144 I C -0.074 176.055 176.117 0.021 0.000 1.275 144 I CA -0.444 60.867 61.300 0.018 0.000 1.214 144 I CB -0.233 37.772 38.000 0.008 0.000 1.018 144 I HN 0.354 nan 8.210 nan 0.000 0.439 145 N N 0.808 119.526 118.700 0.029 0.000 2.504 145 N HA 0.117 4.857 4.740 0.000 0.000 0.268 145 N C -1.300 174.232 175.510 0.038 0.000 1.184 145 N CA -0.388 52.680 53.050 0.030 0.000 0.875 145 N CB 2.237 40.740 38.487 0.026 0.000 1.630 145 N HN 0.026 nan 8.380 nan 0.000 0.486 146 S N -0.010 115.713 115.700 0.040 0.000 2.498 146 S HA 0.403 4.873 4.470 0.000 0.000 0.281 146 S C 1.229 175.852 174.600 0.039 0.000 1.265 146 S CA 1.333 59.559 58.200 0.044 0.000 1.071 146 S CB -0.513 62.715 63.200 0.046 0.000 0.894 146 S HN 0.841 nan 8.310 nan 0.000 0.491 147 G N 3.360 112.185 108.800 0.041 0.000 2.176 147 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 147 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 147 G C 0.551 175.472 174.900 0.036 0.000 0.986 147 G CA -0.034 45.088 45.100 0.037 0.000 0.643 147 G HN 1.223 nan 8.290 nan 0.000 0.522 148 G N -0.810 108.013 108.800 0.039 0.000 2.651 148 G HA2 0.538 4.498 3.960 0.000 0.000 0.260 148 G HA3 0.538 4.498 3.960 0.000 0.000 0.260 148 G C 0.281 175.206 174.900 0.042 0.000 1.216 148 G CA 0.245 45.367 45.100 0.037 0.000 0.913 148 G HN 0.946 nan 8.290 nan 0.000 0.535 149 V N -0.153 119.784 119.914 0.039 0.000 2.498 149 V HA 0.238 4.359 4.120 0.000 0.000 0.279 149 V C 0.690 176.815 176.094 0.053 0.000 1.048 149 V CA -0.834 61.492 62.300 0.043 0.000 0.967 149 V CB 0.919 32.762 31.823 0.034 0.000 0.988 149 V HN 0.859 nan 8.190 nan 0.000 0.473 150 C N 6.588 125.928 119.300 0.066 0.000 2.452 150 C HA 0.744 5.204 4.460 0.000 0.000 0.379 150 C C 0.182 175.215 174.990 0.070 0.000 1.275 150 C CA -0.326 58.742 59.018 0.085 0.000 2.056 150 C CB -0.790 27.022 27.740 0.119 0.000 2.506 150 C HN 0.990 nan 8.230 nan 0.000 0.560 151 C N 6.682 126.017 119.300 0.059 0.000 2.994 151 C HA 0.667 5.127 4.460 0.000 0.000 0.305 151 C C -2.269 172.749 174.990 0.046 0.000 1.251 151 C CA -0.541 58.513 59.018 0.060 0.000 1.478 151 C CB 2.136 29.909 27.740 0.055 0.000 1.922 151 C HN 0.888 nan 8.230 nan 0.000 0.472 152 P HA 0.186 nan 4.420 nan 0.000 0.268 152 P C 0.166 177.535 177.300 0.115 0.000 1.205 152 P CA 0.292 63.433 63.100 0.067 0.000 0.771 152 P CB 0.743 32.475 31.700 0.052 0.000 0.858 153 A N 3.674 126.535 122.820 0.069 0.000 1.898 153 A HA 0.004 4.324 4.320 0.000 0.000 0.216 153 A C 1.054 178.724 177.584 0.143 0.000 1.181 153 A CA 1.085 53.157 52.037 0.058 0.000 0.620 153 A CB -0.612 18.394 19.000 0.010 0.000 0.819 153 A HN 0.458 nan 8.150 nan 0.000 0.442 154 V N 0.974 120.927 119.914 0.066 0.000 2.465 154 V HA 0.303 4.423 4.120 0.000 0.000 0.279 154 V C 0.165 176.178 176.094 -0.135 0.000 1.045 154 V CA -0.790 61.463 62.300 -0.079 0.000 0.938 154 V CB 1.165 32.873 31.823 -0.192 0.000 0.986 154 V HN 0.487 nan 8.190 nan 0.000 0.467 155 L N 6.746 127.770 121.223 -0.332 0.000 2.525 155 L HA 0.204 4.544 4.340 0.000 0.000 0.278 155 L C 0.424 177.081 176.870 -0.354 0.000 1.218 155 L CA 1.070 55.446 54.840 -0.774 0.000 0.878 155 L CB -0.104 41.533 42.059 -0.704 0.000 1.127 155 L HN 0.658 nan 8.230 nan 0.000 0.492 156 R N 4.159 124.454 120.500 -0.343 0.000 2.919 156 R HA 0.693 5.033 4.340 0.000 0.000 0.260 156 R C -1.548 174.727 176.300 -0.042 0.000 1.067 156 R CA -0.763 55.268 56.100 -0.115 0.000 1.003 156 R CB 1.918 32.148 30.300 -0.118 0.000 1.192 156 R HN 0.707 nan 8.270 nan 0.000 0.488 157 Y N -2.456 117.767 120.300 -0.128 0.000 2.624 157 Y HA 0.707 5.257 4.550 0.000 0.000 0.334 157 Y C -1.975 173.890 175.900 -0.059 0.000 1.155 157 Y CA -1.102 56.897 58.100 -0.168 0.000 1.046 157 Y CB 1.379 39.657 38.460 -0.304 0.000 1.316 157 Y HN 0.403 nan 8.280 nan 0.000 0.457 158 V N 1.961 121.805 119.914 -0.118 0.000 3.087 158 V HA 0.741 4.861 4.120 0.000 0.000 0.306 158 V C -0.971 175.145 176.094 0.036 0.000 1.187 158 V CA -0.024 62.169 62.300 -0.179 0.000 0.999 158 V CB 2.508 34.279 31.823 -0.088 0.000 1.049 158 V HN 1.246 nan 8.190 nan 0.000 0.431 159 T N 4.476 119.046 114.554 0.027 0.000 2.875 159 T HA 0.829 5.179 4.350 0.000 0.000 0.284 159 T C -0.558 174.167 174.700 0.043 0.000 0.995 159 T CA -0.529 61.629 62.100 0.096 0.000 1.060 159 T CB 1.315 70.255 68.868 0.120 0.000 0.967 159 T HN 0.608 nan 8.240 nan 0.000 0.476 160 L N 1.526 122.770 121.223 0.036 0.000 2.322 160 L HA 0.631 4.971 4.340 0.000 0.000 0.252 160 L C -0.471 176.405 176.870 0.011 0.000 1.055 160 L CA -1.362 53.491 54.840 0.020 0.000 0.849 160 L CB 2.029 44.098 42.059 0.018 0.000 1.446 160 L HN 0.581 nan 8.230 nan 0.000 0.416 161 N N 0.912 119.621 118.700 0.014 0.000 2.392 161 N HA 0.455 5.195 4.740 0.000 0.000 0.283 161 N C -1.093 174.443 175.510 0.043 0.000 1.003 161 N CA -0.370 52.693 53.050 0.021 0.000 0.892 161 N CB 1.114 39.596 38.487 -0.009 0.000 1.193 161 N HN 0.467 nan 8.380 nan 0.000 0.487 162 I N 2.688 123.294 120.570 0.060 0.000 2.436 162 I HA 0.053 4.223 4.170 0.000 0.000 0.289 162 I C 1.301 177.500 176.117 0.137 0.000 1.083 162 I CA -0.234 61.106 61.300 0.066 0.000 1.372 162 I CB 0.557 38.588 38.000 0.052 0.000 1.408 162 I HN 0.560 nan 8.210 nan 0.000 0.516 163 T N 1.754 116.393 114.554 0.142 0.000 2.824 163 T HA 0.350 4.700 4.350 0.000 0.000 0.277 163 T C 0.405 175.178 174.700 0.121 0.000 0.975 163 T CA -0.791 61.417 62.100 0.180 0.000 0.966 163 T CB 1.226 70.265 68.868 0.285 0.000 1.054 163 T HN 0.621 nan 8.240 nan 0.000 0.533 164 T N -0.011 114.617 114.554 0.122 0.000 2.904 164 T HA 0.294 4.644 4.350 0.000 0.000 0.290 164 T C 0.971 175.762 174.700 0.152 0.000 1.018 164 T CA -0.754 61.374 62.100 0.046 0.000 1.075 164 T CB 0.535 69.416 68.868 0.020 0.000 0.986 164 T HN 0.543 nan 8.240 nan 0.000 0.523 165 N N 1.073 119.830 118.700 0.095 0.000 2.223 165 N HA 0.002 4.742 4.740 0.000 0.000 0.185 165 N C 2.142 177.717 175.510 0.108 0.000 1.016 165 N CA 1.371 54.481 53.050 0.101 0.000 0.863 165 N CB -0.675 37.848 38.487 0.060 0.000 0.983 165 N HN 0.834 nan 8.380 nan 0.000 0.429 166 A N 0.044 122.927 122.820 0.105 0.000 1.902 166 A HA -0.129 4.191 4.320 0.000 0.000 0.217 166 A C 2.080 179.742 177.584 0.131 0.000 1.181 166 A CA 0.995 53.089 52.037 0.096 0.000 0.623 166 A CB -0.928 18.124 19.000 0.086 0.000 0.818 166 A HN 0.351 nan 8.150 nan 0.000 0.443 167 F N 0.085 120.074 119.950 0.065 0.000 2.075 167 F HA -0.224 4.303 4.527 0.000 0.000 0.297 167 F C 2.543 178.399 175.800 0.093 0.000 1.113 167 F CA 1.703 59.749 58.000 0.077 0.000 1.218 167 F CB -0.908 38.152 39.000 0.100 0.000 0.984 167 F HN 0.325 nan 8.300 nan 0.000 0.472 168 c N 0.723 119.402 118.600 0.131 0.000 2.413 168 c HA -0.220 4.350 4.570 0.000 0.000 0.276 168 c C 2.689 176.845 174.090 0.110 0.000 1.248 168 c CA 2.084 58.473 56.329 0.100 0.000 1.742 168 c CB -1.514 41.133 42.510 0.228 0.000 2.017 168 c HN 0.693 nan 8.230 nan 0.000 0.481 169 D N -0.073 120.378 120.400 0.084 0.000 2.178 169 D HA -0.022 4.618 4.640 0.000 0.000 0.202 169 D C 2.193 178.520 176.300 0.045 0.000 0.974 169 D CA 1.473 55.524 54.000 0.086 0.000 0.841 169 D CB -0.141 40.678 40.800 0.031 0.000 0.953 169 D HN 0.563 nan 8.370 nan 0.000 0.478 170 A N -0.297 122.492 122.820 -0.051 0.000 1.930 170 A HA -0.065 4.255 4.320 0.000 0.000 0.217 170 A C 2.447 179.942 177.584 -0.148 0.000 1.175 170 A CA 1.291 53.271 52.037 -0.095 0.000 0.627 170 A CB -0.604 18.319 19.000 -0.129 0.000 0.815 170 A HN 0.185 nan 8.150 nan 0.000 0.443 171 V N -1.683 118.065 119.914 -0.278 0.000 2.358 171 V HA -0.194 3.926 4.120 0.000 0.000 0.246 171 V C 1.071 177.078 176.094 -0.146 0.000 1.047 171 V CA 0.976 63.080 62.300 -0.328 0.000 1.035 171 V CB -0.955 30.566 31.823 -0.504 0.000 0.658 171 V HN 0.602 nan 8.190 nan 0.000 0.452 172 Y N 1.695 122.034 120.300 0.065 0.000 2.623 172 Y HA 0.100 4.650 4.550 0.000 0.000 0.341 172 Y C 1.798 177.766 175.900 0.113 0.000 1.292 172 Y CA 0.055 58.269 58.100 0.190 0.000 1.840 172 Y CB -0.439 38.126 38.460 0.175 0.000 1.865 172 Y HN 0.245 nan 8.280 nan 0.000 0.440 173 T N -1.933 112.727 114.554 0.177 0.000 3.728 173 T HA -0.119 4.231 4.350 0.000 0.000 0.260 173 T C 0.138 174.907 174.700 0.115 0.000 1.177 173 T CA -0.188 61.976 62.100 0.106 0.000 0.987 173 T CB -0.932 67.973 68.868 0.061 0.000 1.012 173 T HN 0.478 nan 8.240 nan 0.000 0.581 174 D N 1.678 122.189 120.400 0.186 0.000 2.341 174 D HA -0.124 4.516 4.640 0.000 0.000 0.069 174 D C -0.216 176.149 176.300 0.108 0.000 0.872 174 D CA 1.251 55.334 54.000 0.139 0.000 0.288 174 D CB 0.314 41.244 40.800 0.215 0.000 0.770 174 D HN 0.351 nan 8.370 nan 0.000 0.265 175 T N 2.699 117.262 114.554 0.015 0.000 2.806 175 T HA 0.339 4.689 4.350 0.000 0.000 0.290 175 T C 0.515 175.158 174.700 -0.094 0.000 0.966 175 T CA -0.673 61.347 62.100 -0.135 0.000 1.060 175 T CB 0.899 69.532 68.868 -0.390 0.000 0.927 175 T HN 0.172 nan 8.240 nan 0.000 0.485 176 I N 4.365 124.871 120.570 -0.106 0.000 2.307 176 I HA 0.289 4.459 4.170 0.000 0.000 0.289 176 I C -0.199 175.855 176.117 -0.104 0.000 1.021 176 I CA -0.906 60.406 61.300 0.021 0.000 1.224 176 I CB 0.076 38.097 38.000 0.035 0.000 1.376 176 I HN 0.607 nan 8.210 nan 0.000 0.470 177 Y N 4.199 124.522 120.300 0.037 0.000 2.326 177 Y HA 0.138 4.689 4.550 0.000 0.000 0.324 177 Y C 1.637 177.493 175.900 -0.072 0.000 1.291 177 Y CA -0.308 57.777 58.100 -0.025 0.000 1.348 177 Y CB 0.572 38.998 38.460 -0.058 0.000 1.294 177 Y HN 0.462 nan 8.280 nan 0.000 0.525 178 D N 0.070 120.501 120.400 0.052 0.000 2.265 178 D HA -0.166 4.474 4.640 0.000 0.000 0.208 178 D C 1.157 177.301 176.300 -0.259 0.000 0.977 178 D CA 1.496 55.477 54.000 -0.032 0.000 0.871 178 D CB -0.247 40.589 40.800 0.059 0.000 0.925 178 D HN 0.666 nan 8.370 nan 0.000 0.485 179 D N -0.550 119.489 120.400 -0.601 0.000 2.325 179 D HA -0.060 4.580 4.640 0.000 0.000 0.234 179 D C 0.386 176.524 176.300 -0.269 0.000 1.122 179 D CA 0.013 53.379 54.000 -1.056 0.000 0.850 179 D CB -0.007 39.847 40.800 -1.577 0.000 0.921 179 D HN 0.174 nan 8.370 nan 0.000 0.513 180 M N 0.546 120.108 119.600 -0.062 0.000 2.664 180 M HA 0.516 4.996 4.480 0.000 0.000 0.314 180 M C -0.791 175.562 176.300 0.088 0.000 1.200 180 M CA -1.037 54.313 55.300 0.083 0.000 0.916 180 M CB 3.336 36.031 32.600 0.158 0.000 1.717 180 M HN -0.126 nan 8.290 nan 0.000 0.470 181 I N 0.719 121.366 120.570 0.128 0.000 2.607 181 I HA 0.525 4.695 4.170 0.000 0.000 0.290 181 I C -1.560 174.657 176.117 0.166 0.000 1.129 181 I CA -0.415 60.957 61.300 0.121 0.000 1.042 181 I CB 1.357 39.417 38.000 0.099 0.000 1.242 181 I HN 0.778 nan 8.210 nan 0.000 0.421 182 c N 5.672 124.361 118.600 0.149 0.000 2.470 182 c HA 1.011 5.581 4.570 0.000 0.000 0.341 182 c C 0.140 174.321 174.090 0.151 0.000 1.190 182 c CA -0.349 56.104 56.329 0.208 0.000 1.904 182 c CB 1.013 43.643 42.510 0.200 0.000 2.354 182 c HN 0.862 nan 8.230 nan 0.000 0.509 183 A N 1.025 123.965 122.820 0.200 0.000 2.547 183 A HA 0.889 5.209 4.320 0.000 0.000 0.297 183 A C -0.640 177.047 177.584 0.171 0.000 1.056 183 A CA -0.174 51.924 52.037 0.101 0.000 0.688 183 A CB 1.857 20.790 19.000 -0.112 0.000 1.282 183 A HN 0.968 nan 8.150 nan 0.000 0.400 184 T N -0.542 114.085 114.554 0.121 0.000 2.653 184 T HA 0.483 4.833 4.350 0.000 0.000 0.306 184 T C 0.043 174.780 174.700 0.061 0.000 1.426 184 T CA 0.550 62.719 62.100 0.115 0.000 1.008 184 T CB 0.910 69.871 68.868 0.155 0.000 1.692 184 T HN 0.858 nan 8.240 nan 0.000 0.483 185 D N 0.050 120.479 120.400 0.048 0.000 2.297 185 D HA 0.035 4.675 4.640 0.000 0.000 0.233 185 D C 1.677 177.972 176.300 -0.008 0.000 1.056 185 D CA 2.151 56.160 54.000 0.014 0.000 0.938 185 D CB -1.467 39.340 40.800 0.011 0.000 1.048 185 D HN 0.790 nan 8.370 nan 0.000 0.442 186 T N -2.570 111.990 114.554 0.010 0.000 3.783 186 T HA -0.301 4.049 4.350 0.000 0.000 0.232 186 T C 0.629 175.336 174.700 0.012 0.000 1.161 186 T CA 1.904 64.011 62.100 0.010 0.000 1.379 186 T CB -0.901 67.967 68.868 -0.001 0.000 0.586 186 T HN 0.291 nan 8.240 nan 0.000 0.688 187 D N 0.544 120.951 120.400 0.013 0.000 2.716 187 D HA 0.162 4.802 4.640 0.000 0.000 0.273 187 D C 1.031 177.337 176.300 0.009 0.000 1.024 187 D CA 0.335 54.339 54.000 0.007 0.000 0.944 187 D CB 0.474 41.274 40.800 -0.001 0.000 1.186 187 D HN 0.511 nan 8.370 nan 0.000 0.485 188 R N 0.548 121.060 120.500 0.019 0.000 2.740 188 R HA 0.590 4.930 4.340 0.000 0.000 0.282 188 R C -1.115 175.216 176.300 0.051 0.000 0.969 188 R CA -0.609 55.505 56.100 0.023 0.000 0.918 188 R CB 2.296 32.605 30.300 0.015 0.000 1.175 188 R HN -0.119 nan 8.270 nan 0.000 0.464 189 D N -0.100 120.334 120.400 0.058 0.000 2.926 189 D HA 0.067 4.707 4.640 0.000 0.000 0.282 189 D C -1.212 175.138 176.300 0.082 0.000 1.201 189 D CA -0.266 53.788 54.000 0.089 0.000 0.735 189 D CB 1.445 42.291 40.800 0.076 0.000 1.257 189 D HN 0.473 nan 8.370 nan 0.000 0.428 190 S N -0.423 115.334 115.700 0.094 0.000 2.713 190 S HA 0.846 5.316 4.470 0.000 0.000 0.283 190 S C -0.008 174.616 174.600 0.039 0.000 1.161 190 S CA -0.467 57.775 58.200 0.071 0.000 0.999 190 S CB 1.777 65.021 63.200 0.073 0.000 1.039 190 S HN 0.715 nan 8.310 nan 0.000 0.548 191 c N -0.128 118.503 118.600 0.051 0.000 3.292 191 c HA 0.492 5.062 4.570 0.000 0.000 0.369 191 c C -0.850 173.293 174.090 0.089 0.000 1.664 191 c CA -0.565 55.799 56.329 0.059 0.000 1.204 191 c CB 1.238 43.784 42.510 0.059 0.000 1.978 191 c HN 1.071 nan 8.230 nan 0.000 0.435 192 Q N 0.591 120.448 119.800 0.096 0.000 2.320 192 Q HA 0.331 4.671 4.340 0.000 0.000 0.311 192 Q C 1.005 177.106 176.000 0.168 0.000 1.083 192 Q CA 1.831 57.710 55.803 0.127 0.000 1.001 192 Q CB -0.035 28.768 28.738 0.107 0.000 1.074 192 Q HN 1.655 nan 8.270 nan 0.000 0.379 193 G N 4.140 113.071 108.800 0.219 0.000 2.254 193 G HA2 -0.215 3.745 3.960 0.000 0.000 0.225 193 G HA3 -0.215 3.745 3.960 0.000 0.000 0.225 193 G C 0.421 175.535 174.900 0.357 0.000 1.003 193 G CA 0.230 45.521 45.100 0.319 0.000 0.622 193 G HN 0.728 nan 8.290 nan 0.000 0.507 194 D N 1.094 121.632 120.400 0.230 0.000 2.305 194 D HA 0.175 4.815 4.640 0.000 0.000 0.206 194 D C 1.407 177.808 176.300 0.168 0.000 0.974 194 D CA 0.792 54.908 54.000 0.193 0.000 0.871 194 D CB 0.033 40.907 40.800 0.123 0.000 0.947 194 D HN 0.381 nan 8.370 nan 0.000 0.516 195 S N -0.320 115.481 115.700 0.169 0.000 2.571 195 S HA 0.217 4.687 4.470 0.000 0.000 0.298 195 S C 1.606 176.251 174.600 0.074 0.000 1.280 195 S CA 0.889 59.187 58.200 0.163 0.000 1.052 195 S CB 0.724 64.109 63.200 0.308 0.000 0.799 195 S HN 0.491 nan 8.310 nan 0.000 0.501 196 G N 1.991 110.818 108.800 0.045 0.000 2.267 196 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 196 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 196 G C 0.481 175.432 174.900 0.086 0.000 0.998 196 G CA 0.154 45.263 45.100 0.014 0.000 0.620 196 G HN 1.162 nan 8.290 nan 0.000 0.529 197 G N 0.811 109.684 108.800 0.123 0.000 2.653 197 G HA2 0.580 4.540 3.960 0.000 0.000 0.265 197 G HA3 0.580 4.540 3.960 0.000 0.000 0.265 197 G C -2.036 172.961 174.900 0.162 0.000 1.237 197 G CA -0.163 45.027 45.100 0.150 0.000 0.946 197 G HN 0.401 nan 8.290 nan 0.000 0.522 198 P HA 0.323 nan 4.420 nan 0.000 0.288 198 P C -1.185 176.167 177.300 0.088 0.000 1.267 198 P CA -0.514 62.659 63.100 0.122 0.000 0.815 198 P CB 2.001 33.786 31.700 0.142 0.000 0.989 199 L N 3.310 124.549 121.223 0.027 0.000 2.343 199 L HA 0.507 4.847 4.340 0.000 0.000 0.278 199 L C -0.292 176.502 176.870 -0.127 0.000 0.996 199 L CA -0.111 54.658 54.840 -0.119 0.000 0.831 199 L CB 1.162 42.977 42.059 -0.406 0.000 1.232 199 L HN 0.535 nan 8.230 nan 0.000 0.413 200 S N 3.933 119.584 115.700 -0.081 0.000 2.745 200 S HA 0.976 5.446 4.470 0.000 0.000 0.306 200 S C -0.484 174.055 174.600 -0.100 0.000 1.137 200 S CA -0.140 58.011 58.200 -0.082 0.000 0.900 200 S CB 1.774 65.016 63.200 0.070 0.000 1.176 200 S HN 1.129 nan 8.310 nan 0.000 0.520 201 V N -1.725 118.092 119.914 -0.162 0.000 3.078 201 V HA 0.878 4.998 4.120 0.000 0.000 0.311 201 V C -1.337 174.593 176.094 -0.272 0.000 1.138 201 V CA -1.139 61.045 62.300 -0.192 0.000 1.007 201 V CB 1.533 33.210 31.823 -0.244 0.000 1.045 201 V HN 1.294 nan 8.190 nan 0.000 0.432 202 K N 0.445 120.638 120.400 -0.346 0.000 2.375 202 K HA 0.696 5.016 4.320 0.000 0.000 0.249 202 K C -0.593 175.852 176.600 -0.259 0.000 0.942 202 K CA -0.344 55.638 56.287 -0.507 0.000 0.806 202 K CB 2.540 34.435 32.500 -1.008 0.000 1.227 202 K HN 0.740 nan 8.250 nan 0.000 0.430 203 D N 1.075 121.357 120.400 -0.196 0.000 2.373 203 D HA -0.058 4.582 4.640 0.000 0.000 0.265 203 D C 0.572 176.818 176.300 -0.089 0.000 1.316 203 D CA 0.661 54.601 54.000 -0.100 0.000 1.005 203 D CB -0.881 39.884 40.800 -0.057 0.000 0.936 203 D HN 0.521 nan 8.370 nan 0.000 0.299 204 S N -0.778 114.904 115.700 -0.030 0.000 2.641 204 S HA -0.201 4.269 4.470 0.000 0.000 0.360 204 S C 1.577 176.174 174.600 -0.006 0.000 1.255 204 S CA 1.876 60.069 58.200 -0.011 0.000 1.048 204 S CB -1.523 61.676 63.200 -0.001 0.000 1.021 204 S HN 1.213 nan 8.310 nan 0.000 0.727 205 G N -0.553 108.218 108.800 -0.048 0.000 2.143 205 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 205 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 205 G C -0.072 174.826 174.900 -0.003 0.000 0.981 205 G CA 0.083 45.154 45.100 -0.049 0.000 0.665 205 G HN 0.534 nan 8.290 nan 0.000 0.528 206 I N 1.099 121.651 120.570 -0.030 0.000 2.371 206 I HA 0.432 4.602 4.170 0.000 0.000 0.290 206 I C 0.602 176.683 176.117 -0.060 0.000 1.028 206 I CA -0.900 60.433 61.300 0.054 0.000 1.345 206 I CB 0.104 38.118 38.000 0.024 0.000 1.407 206 I HN 0.004 nan 8.210 nan 0.000 0.501 207 F N 3.969 123.861 119.950 -0.097 0.000 2.384 207 F HA 0.316 4.843 4.527 0.000 0.000 0.338 207 F C 0.822 176.411 175.800 -0.351 0.000 1.103 207 F CA -0.016 57.843 58.000 -0.235 0.000 1.157 207 F CB 1.212 39.979 39.000 -0.389 0.000 1.167 207 F HN 0.345 nan 8.300 nan 0.000 0.529 208 S N 3.091 118.703 115.700 -0.147 0.000 2.521 208 S HA 0.438 4.908 4.470 0.000 0.000 0.295 208 S C -1.163 173.302 174.600 -0.225 0.000 1.098 208 S CA -0.650 57.439 58.200 -0.186 0.000 0.999 208 S CB 1.833 64.954 63.200 -0.131 0.000 1.034 208 S HN 0.483 nan 8.310 nan 0.000 0.483 209 L N 4.764 125.861 121.223 -0.210 0.000 2.342 209 L HA 0.355 4.695 4.340 0.000 0.000 0.285 209 L C 0.736 177.525 176.870 -0.136 0.000 1.095 209 L CA 0.185 54.926 54.840 -0.166 0.000 0.843 209 L CB 0.520 42.509 42.059 -0.117 0.000 1.201 209 L HN 0.635 nan 8.230 nan 0.000 0.445 210 V N 2.050 121.842 119.914 -0.203 0.000 3.661 210 V HA 0.680 4.800 4.120 0.000 0.000 0.271 210 V C 0.661 176.710 176.094 -0.075 0.000 1.315 210 V CA 0.647 62.813 62.300 -0.224 0.000 1.072 210 V CB -0.190 31.277 31.823 -0.593 0.000 0.830 210 V HN 0.742 nan 8.190 nan 0.000 0.443 211 G N -0.154 108.616 108.800 -0.049 0.000 2.704 211 G HA2 0.713 4.673 3.960 0.000 0.000 0.293 211 G HA3 0.713 4.673 3.960 0.000 0.000 0.293 211 G C -1.693 173.303 174.900 0.161 0.000 1.421 211 G CA -0.817 44.318 45.100 0.059 0.000 0.870 211 G HN 0.177 nan 8.290 nan 0.000 0.492 212 I N 1.145 121.878 120.570 0.271 0.000 2.418 212 I HA 0.233 4.403 4.170 0.000 0.000 0.287 212 I C 0.167 176.462 176.117 0.297 0.000 1.008 212 I CA -1.035 60.414 61.300 0.248 0.000 1.104 212 I CB 2.173 40.273 38.000 0.167 0.000 1.264 212 I HN 0.161 nan 8.210 nan 0.000 0.438 213 V N 5.354 125.431 119.914 0.272 0.000 2.555 213 V HA -0.103 4.017 4.120 0.000 0.000 0.299 213 V C 0.972 177.085 176.094 0.032 0.000 1.012 213 V CA 0.910 63.207 62.300 -0.005 0.000 1.180 213 V CB 0.519 32.373 31.823 0.052 0.000 0.887 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.299 120.952 115.700 -0.078 0.000 3.142 214 S HA 0.348 4.819 4.470 0.000 0.000 0.223 214 S C 0.048 174.779 174.600 0.219 0.000 0.939 214 S CA 0.162 58.478 58.200 0.194 0.000 0.826 214 S CB 0.532 63.889 63.200 0.262 0.000 0.823 214 S HN 0.895 nan 8.310 nan 0.000 0.612 215 W N -0.214 121.002 121.300 -0.139 0.000 2.923 215 W HA 0.627 5.287 4.660 -0.000 0.000 0.373 215 W C -0.484 175.965 176.519 -0.117 0.000 1.205 215 W CA -0.450 56.806 57.345 -0.147 0.000 1.180 215 W CB 0.288 29.653 29.460 -0.159 0.000 1.477 215 W HN 0.646 nan 8.180 nan 0.000 0.581 216 G N 0.062 108.952 108.800 0.150 0.000 2.338 216 G HA2 0.445 4.405 3.960 0.000 0.000 0.295 216 G HA3 0.445 4.405 3.960 0.000 0.000 0.295 216 G C -2.112 172.914 174.900 0.210 0.000 1.461 216 G CA -1.029 44.087 45.100 0.027 0.000 0.817 216 G HN 0.595 nan 8.290 nan 0.000 0.556 220 c N 0.122 118.764 118.600 0.070 0.000 2.620 220 c HA 0.711 5.281 4.570 0.000 0.000 0.356 220 c C 0.861 174.991 174.090 0.065 0.000 1.082 220 c CA 0.452 56.819 56.329 0.064 0.000 1.293 220 c CB 0.045 42.586 42.510 0.052 0.000 1.836 220 c HN 2.498 nan 8.230 nan 0.000 0.453 221 A N 2.669 125.533 122.820 0.073 0.000 2.791 221 A HA -0.160 4.160 4.320 0.000 0.000 0.292 221 A C 0.819 178.440 177.584 0.061 0.000 1.487 221 A CA 1.214 53.287 52.037 0.061 0.000 0.760 221 A CB -1.837 17.189 19.000 0.043 0.000 1.031 221 A HN 1.084 nan 8.150 nan 0.000 0.503 222 S N -1.138 114.619 115.700 0.095 0.000 2.561 222 S HA 0.477 4.947 4.470 0.000 0.000 0.245 222 S C 1.611 176.267 174.600 0.095 0.000 1.001 222 S CA 0.761 59.025 58.200 0.106 0.000 1.002 222 S CB 0.341 63.628 63.200 0.145 0.000 0.805 222 S HN 2.401 nan 8.310 nan 0.000 0.458 223 G N 0.784 109.589 108.800 0.009 0.000 2.179 223 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 223 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 223 G C -0.277 174.409 174.900 -0.357 0.000 0.990 223 G CA -0.448 44.549 45.100 -0.172 0.000 0.646 223 G HN 0.511 nan 8.290 nan 0.000 0.517 224 Y N 0.532 120.751 120.300 -0.135 0.000 2.446 224 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 224 Y C -2.195 173.648 175.900 -0.095 0.000 0.984 224 Y CA -2.450 55.488 58.100 -0.270 0.000 1.058 224 Y CB 2.008 40.187 38.460 -0.468 0.000 1.220 224 Y HN -0.055 nan 8.280 nan 0.000 0.455 225 P HA 0.128 nan 4.420 nan 0.000 0.272 225 P C -0.013 177.412 177.300 0.208 0.000 1.223 225 P CA -0.279 62.946 63.100 0.208 0.000 0.784 225 P CB 0.715 32.581 31.700 0.277 0.000 0.923 226 G N 0.822 109.726 108.800 0.173 0.000 2.467 226 G HA2 0.428 4.388 3.960 0.000 0.000 0.257 226 G HA3 0.428 4.388 3.960 0.000 0.000 0.257 226 G C -0.764 174.106 174.900 -0.049 0.000 1.227 226 G CA -0.271 44.844 45.100 0.024 0.000 0.835 226 G HN 0.341 nan 8.290 nan 0.000 0.556 227 V N 1.910 121.530 119.914 -0.490 0.000 2.513 227 V HA 0.515 4.635 4.120 0.000 0.000 0.299 227 V C -0.815 174.967 176.094 -0.520 0.000 1.035 227 V CA -0.580 61.390 62.300 -0.551 0.000 0.889 227 V CB 0.849 31.820 31.823 -1.421 0.000 0.988 227 V HN 0.690 nan 8.190 nan 0.000 0.440 228 Y N 0.973 121.198 120.300 -0.124 0.000 2.570 228 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 228 Y C 0.538 176.481 175.900 0.071 0.000 1.014 228 Y CA -0.893 57.209 58.100 0.004 0.000 1.063 228 Y CB 2.105 40.578 38.460 0.021 0.000 1.272 228 Y HN 0.520 nan 8.280 nan 0.000 0.477 229 S N 1.743 117.608 115.700 0.276 0.000 2.499 229 S HA 0.190 4.660 4.470 0.000 0.000 0.275 229 S C -0.135 174.625 174.600 0.267 0.000 1.257 229 S CA -0.702 57.656 58.200 0.262 0.000 1.050 229 S CB 0.165 63.502 63.200 0.227 0.000 0.937 229 S HN 0.656 nan 8.310 nan 0.000 0.490 230 R N 4.793 125.426 120.500 0.222 0.000 2.345 230 R HA 0.155 4.495 4.340 0.000 0.000 0.331 230 R C 0.952 177.408 176.300 0.260 0.000 1.067 230 R CA -0.230 55.984 56.100 0.189 0.000 0.962 230 R CB -0.086 30.285 30.300 0.120 0.000 0.987 230 R HN 0.675 nan 8.270 nan 0.000 0.451 231 V N 4.571 124.623 119.914 0.230 0.000 2.407 231 V HA -0.196 3.924 4.120 0.000 0.000 0.248 231 V C 2.282 178.511 176.094 0.224 0.000 1.055 231 V CA 2.229 64.673 62.300 0.240 0.000 1.049 231 V CB -0.603 31.309 31.823 0.149 0.000 0.662 231 V HN 1.021 nan 8.190 nan 0.000 0.455 232 G N -0.888 108.034 108.800 0.203 0.000 2.422 232 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 232 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 232 G C 1.575 176.560 174.900 0.141 0.000 1.146 232 G CA 0.942 46.145 45.100 0.173 0.000 0.769 232 G HN 0.527 nan 8.290 nan 0.000 0.547 233 F N 0.710 120.644 119.950 -0.026 0.000 2.186 233 F HA -0.024 4.503 4.527 0.000 0.000 0.299 233 F C 2.337 178.020 175.800 -0.194 0.000 1.090 233 F CA 1.354 59.260 58.000 -0.156 0.000 1.307 233 F CB 0.213 39.038 39.000 -0.292 0.000 1.019 233 F HN 0.193 nan 8.300 nan 0.000 0.489 234 H N -0.436 118.849 119.070 0.360 0.000 2.529 234 H HA 0.364 4.920 4.556 0.000 0.000 0.277 234 H C 2.108 177.577 175.328 0.235 0.000 1.004 234 H CA 0.556 56.781 56.048 0.296 0.000 1.167 234 H CB -0.259 29.680 29.762 0.296 0.000 1.445 234 H HN 0.383 nan 8.280 nan 0.000 0.554 235 A N 0.929 123.881 122.820 0.219 0.000 1.892 235 A HA -0.151 4.169 4.320 0.000 0.000 0.218 235 A C 2.740 180.381 177.584 0.095 0.000 1.188 235 A CA 1.775 53.895 52.037 0.139 0.000 0.631 235 A CB -1.079 17.967 19.000 0.077 0.000 0.822 235 A HN 0.454 nan 8.150 nan 0.000 0.447 236 G N -1.852 106.990 108.800 0.071 0.000 2.418 236 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 236 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 236 G C 1.397 176.332 174.900 0.058 0.000 1.158 236 G CA 1.108 46.226 45.100 0.030 0.000 0.771 236 G HN 0.709 nan 8.290 nan 0.000 0.545 237 W N 1.247 122.544 121.300 -0.004 0.000 2.355 237 W HA -0.030 4.630 4.660 0.000 0.000 0.309 237 W C 2.361 178.844 176.519 -0.059 0.000 1.206 237 W CA 1.446 58.790 57.345 -0.002 0.000 1.284 237 W CB -0.215 29.294 29.460 0.080 0.000 1.145 237 W HN 0.182 nan 8.180 nan 0.000 0.502 238 I N -0.119 120.500 120.570 0.082 0.000 2.226 238 I HA -0.355 3.815 4.170 0.000 0.000 0.245 238 I C 2.337 178.229 176.117 -0.375 0.000 1.100 238 I CA 1.845 63.041 61.300 -0.174 0.000 1.374 238 I CB -1.032 37.010 38.000 0.069 0.000 1.057 238 I HN -0.071 nan 8.210 nan 0.000 0.413 239 T N 0.137 114.549 114.554 -0.237 0.000 2.708 239 T HA -0.173 4.177 4.350 0.000 0.000 0.266 239 T C 1.517 176.009 174.700 -0.347 0.000 1.037 239 T CA 1.617 63.563 62.100 -0.257 0.000 1.146 239 T CB -0.306 68.474 68.868 -0.146 0.000 0.865 239 T HN 0.312 nan 8.240 nan 0.000 0.435 240 D N 0.919 121.115 120.400 -0.340 0.000 2.117 240 D HA -0.063 4.577 4.640 0.000 0.000 0.197 240 D C 2.333 178.322 176.300 -0.519 0.000 0.987 240 D CA 1.226 55.014 54.000 -0.353 0.000 0.829 240 D CB -0.667 39.964 40.800 -0.281 0.000 0.961 240 D HN 0.332 nan 8.370 nan 0.000 0.460 241 T N 1.656 115.740 114.554 -0.783 0.000 2.737 241 T HA -0.088 4.262 4.350 0.000 0.000 0.265 241 T C 2.161 176.225 174.700 -1.060 0.000 1.038 241 T CA 1.046 62.550 62.100 -0.993 0.000 1.144 241 T CB -0.250 67.771 68.868 -1.411 0.000 0.866 241 T HN 0.378 nan 8.240 nan 0.000 0.434 242 I N -0.397 119.470 120.570 -1.171 0.000 2.928 242 I HA 0.024 4.194 4.170 0.000 0.000 0.266 242 I C 1.890 177.548 176.117 -0.764 0.000 1.234 242 I CA 0.969 61.303 61.300 -1.610 0.000 1.483 242 I CB -0.569 36.395 38.000 -1.728 0.000 1.097 242 I HN 0.031 nan 8.210 nan 0.000 0.455 243 T N 1.168 115.419 114.554 -0.506 0.000 3.035 243 T HA 0.064 4.414 4.350 0.000 0.000 0.259 243 T C 1.310 175.895 174.700 -0.191 0.000 1.078 243 T CA 1.144 63.082 62.100 -0.269 0.000 1.132 243 T CB -0.340 68.396 68.868 -0.220 0.000 0.900 243 T HN 0.516 nan 8.240 nan 0.000 0.480 244 N N 0.880 119.431 118.700 -0.249 0.000 2.236 244 N HA 0.174 4.915 4.740 0.000 0.000 0.196 244 N C -0.056 175.381 175.510 -0.122 0.000 1.114 244 N CA -0.108 52.842 53.050 -0.166 0.000 0.859 244 N CB 0.476 38.852 38.487 -0.184 0.000 0.982 244 N HN 0.215 nan 8.380 nan 0.000 0.493 245 N N 0.000 118.635 118.700 -0.109 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.090 53.050 0.067 0.000 0.885 245 N CB 0.000 38.397 38.487 -0.150 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667