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 3hxk_1_A DATA FIRST_RESID 15 DATA SEQUENCE NKSTFSLNDT AWVDFYQLQN XXXXXXYTFP AIIICPGGGY QHISQRESDP DATA SEQUENCE LALAFLAQGY QVLLLNYTVX NKGTNYNFLS QNLEEVQAVF SLIHQNHKEW DATA SEQUENCE QINPEQVFLL GCSAGGHLAA WYGNSEQIHR PKGVILCYPV TSFTFGWPSD DATA SEQUENCE LSHFNFEIEN ISEYNISEKV TSSTPPTFIW HTADDEGVPI YNSLKYCDRL DATA SEQUENCE SKHQVPFEAH FFESGPHGVS LANRTTAPSD AYCLPSVHRW VSWASDWLER DATA SEQUENCE QIKNLE 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.401 175.510 -0.181 0.000 1.280 15 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 15 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 16 K N 0.613 120.883 120.400 -0.216 0.000 2.572 16 K HA 0.548 4.868 4.320 -0.001 0.000 0.263 16 K C -2.130 174.305 176.600 -0.275 0.000 0.932 16 K CA -0.293 55.776 56.287 -0.364 0.000 0.838 16 K CB 1.426 33.679 32.500 -0.412 0.000 1.366 16 K HN 0.105 nan 8.250 nan 0.000 0.425 17 S N 0.963 116.489 115.700 -0.290 0.000 2.570 17 S HA 0.313 4.782 4.470 -0.001 0.000 0.286 17 S C -0.849 173.583 174.600 -0.280 0.000 1.143 17 S CA -0.879 57.168 58.200 -0.254 0.000 0.921 17 S CB 1.390 64.456 63.200 -0.224 0.000 1.108 17 S HN 0.480 nan 8.310 nan 0.000 0.456 18 T N 2.725 117.111 114.554 -0.280 0.000 2.882 18 T HA 0.628 4.978 4.350 -0.001 0.000 0.287 18 T C -1.027 173.443 174.700 -0.384 0.000 1.014 18 T CA -0.040 61.967 62.100 -0.154 0.000 1.049 18 T CB -0.032 68.840 68.868 0.006 0.000 1.001 18 T HN 0.519 nan 8.240 nan 0.000 0.525 19 F N 1.434 121.426 119.950 0.070 0.000 2.579 19 F HA 0.328 4.855 4.527 -0.001 0.000 0.325 19 F C 0.669 176.466 175.800 -0.006 0.000 1.162 19 F CA -1.030 57.001 58.000 0.052 0.000 0.946 19 F CB 1.376 40.430 39.000 0.090 0.000 1.211 19 F HN 0.583 nan 8.300 nan 0.000 0.447 20 S N 2.947 118.696 115.700 0.082 0.000 2.549 20 S HA 0.252 4.721 4.470 -0.001 0.000 0.286 20 S C 0.273 174.871 174.600 -0.003 0.000 1.314 20 S CA -0.444 57.712 58.200 -0.073 0.000 1.062 20 S CB 1.264 64.394 63.200 -0.116 0.000 0.865 20 S HN 0.654 nan 8.310 nan 0.000 0.498 21 L N 2.419 123.603 121.223 -0.065 0.000 2.738 21 L HA 0.525 4.864 4.340 -0.001 0.000 0.178 21 L C 0.517 177.364 176.870 -0.038 0.000 1.281 21 L CA 0.987 55.819 54.840 -0.013 0.000 0.864 21 L CB -0.500 41.571 42.059 0.020 0.000 1.224 21 L HN 0.751 nan 8.230 nan 0.000 0.520 22 N N -1.573 117.086 118.700 -0.067 0.000 2.989 22 N HA 0.152 4.892 4.740 -0.001 0.000 0.338 22 N C 0.103 175.545 175.510 -0.113 0.000 1.369 22 N CA -0.250 52.768 53.050 -0.055 0.000 0.794 22 N CB 0.161 38.646 38.487 -0.004 0.000 1.359 22 N HN 0.034 nan 8.380 nan 0.000 0.609 23 D N -0.788 119.569 120.400 -0.070 0.000 2.149 23 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 23 D C -0.136 176.081 176.300 -0.138 0.000 0.990 23 D CA 1.350 55.300 54.000 -0.082 0.000 0.839 23 D CB 0.104 40.891 40.800 -0.022 0.000 0.948 23 D HN 0.352 nan 8.370 nan 0.000 0.460 24 T N -0.994 113.497 114.554 -0.104 0.000 3.135 24 T HA 0.657 5.007 4.350 -0.001 0.000 0.357 24 T C -1.516 173.181 174.700 -0.006 0.000 1.112 24 T CA -0.083 61.975 62.100 -0.069 0.000 1.290 24 T CB -0.017 68.873 68.868 0.036 0.000 1.018 24 T HN 0.099 nan 8.240 nan 0.000 0.527 25 A N 4.394 127.143 122.820 -0.118 0.000 2.330 25 A HA 0.408 4.728 4.320 -0.001 0.000 0.303 25 A C -0.583 177.022 177.584 0.034 0.000 1.150 25 A CA -0.856 51.233 52.037 0.086 0.000 0.921 25 A CB 0.120 19.166 19.000 0.077 0.000 1.462 25 A HN 0.658 nan 8.150 nan 0.000 0.388 26 W N 1.210 122.534 121.300 0.040 0.000 2.184 26 W HA 0.501 5.160 4.660 -0.001 0.000 0.338 26 W C -0.325 176.245 176.519 0.085 0.000 1.257 26 W CA -0.322 57.054 57.345 0.052 0.000 1.243 26 W CB 1.841 31.317 29.460 0.026 0.000 1.122 26 W HN 0.421 nan 8.180 nan 0.000 0.585 27 V N 2.835 122.930 119.914 0.301 0.000 2.538 27 V HA 0.003 4.122 4.120 -0.001 0.000 0.265 27 V C -0.348 175.906 176.094 0.266 0.000 0.977 27 V CA -0.795 61.658 62.300 0.256 0.000 0.852 27 V CB 0.731 32.679 31.823 0.208 0.000 1.058 27 V HN 0.389 nan 8.190 nan 0.000 0.462 28 D N 3.448 123.993 120.400 0.242 0.000 2.425 28 D HA 0.184 4.823 4.640 -0.001 0.000 0.247 28 D C -0.488 175.934 176.300 0.204 0.000 1.147 28 D CA 0.502 54.588 54.000 0.143 0.000 0.879 28 D CB 1.610 42.488 40.800 0.130 0.000 1.179 28 D HN 0.485 nan 8.370 nan 0.000 0.456 29 F N 3.728 123.618 119.950 -0.100 0.000 2.434 29 F HA 0.266 4.792 4.527 -0.001 0.000 0.355 29 F C -1.299 174.381 175.800 -0.200 0.000 1.115 29 F CA -0.957 56.990 58.000 -0.087 0.000 1.010 29 F CB 0.544 39.457 39.000 -0.145 0.000 1.234 29 F HN 0.152 nan 8.300 nan 0.000 0.439 30 Y N 4.795 124.763 120.300 -0.553 0.000 2.326 30 Y HA 0.408 4.957 4.550 -0.001 0.000 0.337 30 Y C 0.021 175.404 175.900 -0.861 0.000 1.023 30 Y CA -0.496 57.257 58.100 -0.579 0.000 1.143 30 Y CB 1.166 39.494 38.460 -0.221 0.000 1.183 30 Y HN 0.580 nan 8.280 nan 0.000 0.485 31 Q N 3.045 122.465 119.800 -0.634 0.000 2.389 31 Q HA 0.671 5.010 4.340 -0.001 0.000 0.277 31 Q C -2.153 173.796 176.000 -0.084 0.000 1.082 31 Q CA -0.862 54.705 55.803 -0.392 0.000 0.810 31 Q CB 2.432 30.868 28.738 -0.504 0.000 1.374 31 Q HN 0.733 nan 8.270 nan 0.000 0.422 32 L N 1.719 122.992 121.223 0.084 0.000 2.170 32 L HA 0.670 5.009 4.340 -0.001 0.000 0.247 32 L C -1.911 175.102 176.870 0.238 0.000 1.078 32 L CA -0.324 54.589 54.840 0.122 0.000 0.936 32 L CB 2.226 44.340 42.059 0.091 0.000 1.528 32 L HN 0.757 nan 8.230 nan 0.000 0.455 33 Q N 0.740 120.679 119.800 0.231 0.000 2.327 33 Q HA 0.317 4.656 4.340 -0.001 0.000 0.265 33 Q C -1.116 175.012 176.000 0.214 0.000 0.993 33 Q CA -0.476 55.475 55.803 0.246 0.000 0.885 33 Q CB 1.082 29.899 28.738 0.131 0.000 1.379 33 Q HN 0.723 nan 8.270 nan 0.000 0.408 42 T N 1.751 116.292 114.554 -0.023 0.000 3.318 42 T HA 0.359 4.709 4.350 -0.001 0.000 0.304 42 T C -1.348 173.428 174.700 0.127 0.000 1.051 42 T CA -0.585 61.499 62.100 -0.026 0.000 1.546 42 T CB -0.497 68.394 68.868 0.038 0.000 0.875 42 T HN 0.223 nan 8.240 nan 0.000 0.578 43 F N 3.403 123.467 119.950 0.190 0.000 2.572 43 F HA 0.296 4.822 4.527 -0.002 0.000 0.370 43 F C -1.604 174.277 175.800 0.135 0.000 1.103 43 F CA -2.688 55.386 58.000 0.123 0.000 1.286 43 F CB -0.183 38.867 39.000 0.083 0.000 1.105 43 F HN 0.184 nan 8.300 nan 0.000 0.583 44 P HA 0.259 nan 4.420 nan 0.000 0.276 44 P C -0.767 176.776 177.300 0.405 0.000 1.243 44 P CA -0.100 63.193 63.100 0.322 0.000 0.768 44 P CB 1.058 32.946 31.700 0.313 0.000 0.856 45 A N 4.959 128.021 122.820 0.403 0.000 2.242 45 A HA 0.723 5.043 4.320 -0.001 0.000 0.304 45 A C -0.203 177.613 177.584 0.388 0.000 1.100 45 A CA -0.644 51.620 52.037 0.378 0.000 0.860 45 A CB 0.655 19.837 19.000 0.303 0.000 1.168 45 A HN 0.648 nan 8.150 nan 0.000 0.503 46 I N 0.697 121.409 120.570 0.236 0.000 2.649 46 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 46 I C -1.856 174.261 176.117 0.000 0.000 1.222 46 I CA -0.601 60.767 61.300 0.114 0.000 1.046 46 I CB 1.445 39.384 38.000 -0.102 0.000 1.272 46 I HN 0.479 nan 8.210 nan 0.000 0.425 47 I N 8.065 128.616 120.570 -0.032 0.000 2.428 47 I HA 0.404 4.574 4.170 -0.001 0.000 0.289 47 I C 0.303 176.397 176.117 -0.038 0.000 1.019 47 I CA -0.072 61.195 61.300 -0.056 0.000 1.351 47 I CB 1.048 38.952 38.000 -0.160 0.000 1.412 47 I HN 0.298 nan 8.210 nan 0.000 0.513 48 I N 4.577 125.146 120.570 -0.003 0.000 2.603 48 I HA 0.387 4.557 4.170 -0.001 0.000 0.300 48 I C -0.872 175.288 176.117 0.073 0.000 1.017 48 I CA -0.496 60.811 61.300 0.012 0.000 1.098 48 I CB 1.839 39.851 38.000 0.021 0.000 1.279 48 I HN 0.426 nan 8.210 nan 0.000 0.437 49 C N 5.735 125.077 119.300 0.070 0.000 2.647 49 C HA 0.317 4.777 4.460 -0.001 0.000 0.273 49 C C -2.295 172.791 174.990 0.159 0.000 1.088 49 C CA -1.455 57.639 59.018 0.126 0.000 1.529 49 C CB 0.157 27.887 27.740 -0.018 0.000 1.810 49 C HN 0.437 nan 8.230 nan 0.000 0.422 50 P HA 0.146 nan 4.420 nan 0.000 0.266 50 P C 0.443 177.855 177.300 0.185 0.000 1.195 50 P CA 0.923 64.120 63.100 0.162 0.000 0.768 50 P CB 0.917 32.694 31.700 0.128 0.000 0.838 51 G N 0.804 109.667 108.800 0.104 0.000 2.563 51 G HA2 0.483 4.442 3.960 -0.001 0.000 0.283 51 G HA3 0.483 4.442 3.960 -0.001 0.000 0.283 51 G C 0.450 175.403 174.900 0.089 0.000 1.309 51 G CA -0.306 44.830 45.100 0.060 0.000 1.022 51 G HN 0.758 nan 8.290 nan 0.000 0.501 52 G N -2.746 106.053 108.800 -0.001 0.000 3.034 52 G HA2 0.426 4.386 3.960 -0.001 0.000 0.222 52 G HA3 0.426 4.386 3.960 -0.001 0.000 0.222 52 G C 0.919 175.642 174.900 -0.295 0.000 0.980 52 G CA 0.665 45.733 45.100 -0.054 0.000 1.008 52 G HN 2.218 nan 8.290 nan 0.000 0.632 53 G N -0.114 108.537 108.800 -0.247 0.000 2.321 53 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.287 53 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.287 53 G C 0.887 175.735 174.900 -0.087 0.000 1.018 53 G CA 1.165 46.161 45.100 -0.173 0.000 0.855 53 G HN 1.759 nan 8.290 nan 0.000 0.507 54 Y N -3.311 116.998 120.300 0.015 0.000 4.885 54 Y HA -0.377 4.172 4.550 -0.001 0.000 0.251 54 Y C 2.121 178.089 175.900 0.113 0.000 0.969 54 Y CA 2.689 60.884 58.100 0.159 0.000 1.930 54 Y CB -1.731 36.795 38.460 0.109 0.000 1.403 54 Y HN 0.727 nan 8.280 nan 0.000 0.507 55 Q N 1.045 120.889 119.800 0.073 0.000 2.008 55 Q HA 0.036 4.375 4.340 -0.001 0.000 0.196 55 Q C 0.991 177.002 176.000 0.018 0.000 0.973 55 Q CA 2.270 58.117 55.803 0.073 0.000 0.826 55 Q CB 0.054 28.810 28.738 0.030 0.000 0.894 55 Q HN 0.713 nan 8.270 nan 0.000 0.439 56 H N -2.465 116.643 119.070 0.063 0.000 3.766 56 H HA 0.606 5.161 4.556 -0.001 0.000 0.346 56 H C -0.891 174.380 175.328 -0.095 0.000 1.689 56 H CA -1.107 54.928 56.048 -0.022 0.000 1.205 56 H CB 0.396 30.156 29.762 -0.002 0.000 1.575 56 H HN 0.057 nan 8.280 nan 0.000 0.704 57 I N 1.412 122.140 120.570 0.264 0.000 2.466 57 I HA 0.194 4.363 4.170 -0.001 0.000 0.279 57 I C 0.164 176.334 176.117 0.088 0.000 1.033 57 I CA -0.471 60.879 61.300 0.084 0.000 1.123 57 I CB 0.807 38.748 38.000 -0.098 0.000 1.237 57 I HN 0.672 nan 8.210 nan 0.000 0.460 58 S N 4.426 120.235 115.700 0.181 0.000 2.752 58 S HA -0.085 4.384 4.470 -0.001 0.000 0.329 58 S C 1.359 175.979 174.600 0.034 0.000 1.204 58 S CA 0.151 58.406 58.200 0.092 0.000 1.252 58 S CB 0.074 63.377 63.200 0.172 0.000 1.053 58 S HN 0.553 nan 8.310 nan 0.000 0.533 59 Q N 4.298 124.077 119.800 -0.034 0.000 2.096 59 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 59 Q C 2.027 178.039 176.000 0.020 0.000 0.982 59 Q CA 1.816 57.605 55.803 -0.023 0.000 0.850 59 Q CB -0.065 28.638 28.738 -0.058 0.000 0.901 59 Q HN 0.866 nan 8.270 nan 0.000 0.422 60 R N 0.045 120.566 120.500 0.035 0.000 2.366 60 R HA -0.035 4.304 4.340 -0.001 0.000 0.201 60 R C 0.055 176.427 176.300 0.120 0.000 1.057 60 R CA 0.902 57.045 56.100 0.071 0.000 1.086 60 R CB -0.062 30.286 30.300 0.079 0.000 0.914 60 R HN 0.299 nan 8.270 nan 0.000 0.476 61 E N -0.017 120.252 120.200 0.114 0.000 2.759 61 E HA 0.170 4.519 4.350 -0.001 0.000 0.220 61 E C -0.220 176.451 176.600 0.119 0.000 0.974 61 E CA -0.226 56.262 56.400 0.147 0.000 1.148 61 E CB 1.140 30.933 29.700 0.154 0.000 1.059 61 E HN 0.199 nan 8.360 nan 0.000 0.493 62 S N 0.513 116.264 115.700 0.084 0.000 3.769 62 S HA -0.012 4.457 4.470 -0.001 0.000 0.183 62 S C 1.079 175.696 174.600 0.030 0.000 0.903 62 S CA -0.154 58.087 58.200 0.067 0.000 1.413 62 S CB -0.253 62.982 63.200 0.059 0.000 0.753 62 S HN 0.118 nan 8.310 nan 0.000 0.773 63 D N 2.237 122.652 120.400 0.025 0.000 2.248 63 D HA -0.141 4.499 4.640 -0.001 0.000 0.189 63 D C -1.244 175.021 176.300 -0.057 0.000 1.011 63 D CA 2.272 56.261 54.000 -0.018 0.000 0.868 63 D CB -0.953 39.872 40.800 0.043 0.000 0.931 63 D HN 0.189 nan 8.370 nan 0.000 0.449 64 P HA -0.100 nan 4.420 nan 0.000 0.215 64 P C 1.809 179.106 177.300 -0.006 0.000 1.157 64 P CA 0.794 63.886 63.100 -0.012 0.000 0.868 64 P CB -0.063 31.647 31.700 0.017 0.000 0.788 65 L N -1.072 120.182 121.223 0.051 0.000 2.042 65 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 65 L C 2.269 179.207 176.870 0.113 0.000 1.076 65 L CA 1.734 56.649 54.840 0.125 0.000 0.749 65 L CB -0.905 41.280 42.059 0.210 0.000 0.893 65 L HN -0.043 nan 8.230 nan 0.000 0.432 66 A N 0.217 123.025 122.820 -0.021 0.000 1.859 66 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 66 A C 2.124 179.621 177.584 -0.144 0.000 1.198 66 A CA 1.966 53.898 52.037 -0.175 0.000 0.629 66 A CB -0.984 17.639 19.000 -0.627 0.000 0.830 66 A HN 0.438 nan 8.150 nan 0.000 0.446 67 L N -0.764 120.350 121.223 -0.181 0.000 1.997 67 L HA -0.306 4.034 4.340 -0.001 0.000 0.216 67 L C 3.121 179.932 176.870 -0.099 0.000 1.074 67 L CA 1.398 56.163 54.840 -0.126 0.000 0.763 67 L CB -0.966 41.032 42.059 -0.102 0.000 0.890 67 L HN 0.491 nan 8.230 nan 0.000 0.434 68 A N 0.360 123.105 122.820 -0.126 0.000 1.881 68 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 68 A C 2.046 179.462 177.584 -0.280 0.000 1.215 68 A CA 2.403 54.288 52.037 -0.253 0.000 0.648 68 A CB -1.137 17.631 19.000 -0.386 0.000 0.832 68 A HN 0.326 nan 8.150 nan 0.000 0.455 69 F N -1.169 118.699 119.950 -0.136 0.000 2.146 69 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 69 F C 2.068 177.870 175.800 0.004 0.000 1.096 69 F CA 1.273 59.210 58.000 -0.105 0.000 1.275 69 F CB -0.579 38.330 39.000 -0.152 0.000 1.008 69 F HN 0.238 nan 8.300 nan 0.000 0.480 70 L N 0.403 121.717 121.223 0.151 0.000 2.129 70 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 70 L C 2.193 179.068 176.870 0.007 0.000 1.087 70 L CA 1.903 56.784 54.840 0.068 0.000 0.757 70 L CB -1.234 40.815 42.059 -0.017 0.000 0.896 70 L HN 0.086 nan 8.230 nan 0.000 0.434 71 A N -1.675 121.128 122.820 -0.028 0.000 1.975 71 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 71 A C 2.100 179.646 177.584 -0.064 0.000 1.170 71 A CA 0.829 52.824 52.037 -0.070 0.000 0.656 71 A CB -0.365 18.576 19.000 -0.098 0.000 0.821 71 A HN 0.474 nan 8.150 nan 0.000 0.449 72 Q N -0.596 119.195 119.800 -0.014 0.000 2.466 72 Q HA 0.284 4.623 4.340 -0.001 0.000 0.210 72 Q C 0.702 176.781 176.000 0.131 0.000 0.961 72 Q CA 0.697 56.527 55.803 0.045 0.000 0.953 72 Q CB -0.364 28.389 28.738 0.025 0.000 1.011 72 Q HN 0.895 nan 8.270 nan 0.000 0.516 73 G N -0.100 108.703 108.800 0.005 0.000 2.370 73 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.268 73 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.268 73 G C -0.888 173.824 174.900 -0.314 0.000 1.122 73 G CA -0.219 44.738 45.100 -0.239 0.000 0.963 73 G HN 0.272 nan 8.290 nan 0.000 0.500 74 Y N -1.425 118.860 120.300 -0.025 0.000 2.470 74 Y HA 0.579 5.128 4.550 -0.002 0.000 0.341 74 Y C 0.295 176.262 175.900 0.111 0.000 1.021 74 Y CA -1.128 57.021 58.100 0.081 0.000 1.025 74 Y CB 1.909 40.439 38.460 0.117 0.000 1.266 74 Y HN 0.229 nan 8.280 nan 0.000 0.448 75 Q N 1.694 121.699 119.800 0.341 0.000 2.313 75 Q HA 0.446 4.785 4.340 -0.001 0.000 0.266 75 Q C -1.209 174.949 176.000 0.264 0.000 0.989 75 Q CA -0.031 55.956 55.803 0.307 0.000 0.890 75 Q CB 0.897 29.875 28.738 0.401 0.000 1.200 75 Q HN 0.488 nan 8.270 nan 0.000 0.396 76 V N 5.565 125.596 119.914 0.194 0.000 2.417 76 V HA 0.383 4.503 4.120 -0.001 0.000 0.291 76 V C -0.381 175.886 176.094 0.290 0.000 1.024 76 V CA -0.667 61.732 62.300 0.165 0.000 0.861 76 V CB 1.421 33.253 31.823 0.014 0.000 0.985 76 V HN 0.666 nan 8.190 nan 0.000 0.436 77 L N 5.600 126.966 121.223 0.238 0.000 2.356 77 L HA 0.409 4.748 4.340 -0.001 0.000 0.264 77 L C -0.491 176.501 176.870 0.202 0.000 1.029 77 L CA -0.325 54.676 54.840 0.269 0.000 0.897 77 L CB 1.248 43.399 42.059 0.152 0.000 1.256 77 L HN 0.436 nan 8.230 nan 0.000 0.444 78 L N 4.585 125.980 121.223 0.286 0.000 2.315 78 L HA 0.250 4.589 4.340 -0.001 0.000 0.283 78 L C -0.509 176.496 176.870 0.224 0.000 1.089 78 L CA -0.245 54.736 54.840 0.235 0.000 0.833 78 L CB 1.288 43.534 42.059 0.312 0.000 1.170 78 L HN 0.420 nan 8.230 nan 0.000 0.442 79 L N 6.280 127.622 121.223 0.198 0.000 2.260 79 L HA 0.316 4.656 4.340 -0.001 0.000 0.289 79 L C 0.103 177.136 176.870 0.272 0.000 1.057 79 L CA 0.122 55.100 54.840 0.231 0.000 0.811 79 L CB 0.755 42.939 42.059 0.209 0.000 1.184 79 L HN 0.608 nan 8.230 nan 0.000 0.429 80 N N 3.978 122.824 118.700 0.242 0.000 3.324 80 N HA 0.130 4.869 4.740 -0.001 0.000 0.302 80 N C -1.055 174.543 175.510 0.147 0.000 1.360 80 N CA -0.508 52.626 53.050 0.140 0.000 1.190 80 N CB -0.316 38.291 38.487 0.199 0.000 1.462 80 N HN 0.522 nan 8.380 nan 0.000 0.532 81 Y N -0.445 119.953 120.300 0.163 0.000 2.702 81 Y HA 0.127 4.677 4.550 -0.000 0.000 0.336 81 Y C 1.178 177.154 175.900 0.126 0.000 1.235 81 Y CA -0.950 57.242 58.100 0.154 0.000 1.492 81 Y CB -0.276 38.282 38.460 0.164 0.000 1.308 81 Y HN 0.062 nan 8.280 nan 0.000 0.589 82 T N 3.814 118.469 114.554 0.168 0.000 2.903 82 T HA 0.326 4.676 4.350 -0.001 0.000 0.299 82 T C -0.170 174.372 174.700 -0.262 0.000 1.041 82 T CA 0.365 62.415 62.100 -0.083 0.000 1.138 82 T CB -0.576 68.183 68.868 -0.180 0.000 1.040 82 T HN 1.135 nan 8.240 nan 0.000 0.524 86 K N 0.068 120.489 120.400 0.035 0.000 3.320 86 K HA 0.564 4.883 4.320 -0.001 0.000 0.194 86 K C -0.178 176.461 176.600 0.064 0.000 1.085 86 K CA 0.140 56.463 56.287 0.059 0.000 0.901 86 K CB 0.956 33.506 32.500 0.083 0.000 0.765 86 K HN 0.128 nan 8.250 nan 0.000 0.480 87 G N 1.141 109.991 108.800 0.082 0.000 2.636 87 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.261 87 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.261 87 G C -0.120 174.859 174.900 0.132 0.000 1.018 87 G CA 0.240 45.405 45.100 0.109 0.000 1.308 87 G HN 0.284 nan 8.290 nan 0.000 0.514 88 T N 0.536 115.190 114.554 0.166 0.000 2.869 88 T HA 0.566 4.915 4.350 -0.001 0.000 0.295 88 T C 1.350 176.239 174.700 0.315 0.000 0.987 88 T CA 0.643 62.872 62.100 0.215 0.000 1.109 88 T CB 0.605 69.506 68.868 0.055 0.000 0.932 88 T HN 0.551 nan 8.240 nan 0.000 0.518 89 N N 2.639 121.545 118.700 0.343 0.000 3.261 89 N HA 0.235 4.974 4.740 -0.001 0.000 0.217 89 N C -0.960 174.807 175.510 0.429 0.000 1.152 89 N CA -0.301 52.971 53.050 0.370 0.000 1.153 89 N CB -0.029 38.633 38.487 0.292 0.000 1.474 89 N HN 0.687 nan 8.380 nan 0.000 0.577 90 Y N 1.301 121.752 120.300 0.252 0.000 2.458 90 Y HA 0.386 4.935 4.550 -0.001 0.000 0.322 90 Y C -0.275 175.660 175.900 0.058 0.000 1.259 90 Y CA -0.797 57.414 58.100 0.185 0.000 1.302 90 Y CB 0.787 39.344 38.460 0.163 0.000 1.314 90 Y HN 0.083 nan 8.280 nan 0.000 0.509 91 N N 4.454 122.635 118.700 -0.866 0.000 2.543 91 N HA -0.014 4.725 4.740 -0.001 0.000 0.289 91 N C -0.182 175.124 175.510 -0.341 0.000 1.223 91 N CA -0.103 52.487 53.050 -0.766 0.000 1.080 91 N CB -0.194 37.878 38.487 -0.692 0.000 1.450 91 N HN 0.547 nan 8.380 nan 0.000 0.501 92 F N -0.077 119.910 119.950 0.063 0.000 2.664 92 F HA 0.016 4.543 4.527 -0.001 0.000 0.297 92 F C 1.329 177.224 175.800 0.158 0.000 1.164 92 F CA 0.012 58.122 58.000 0.183 0.000 1.472 92 F CB -0.554 38.544 39.000 0.163 0.000 1.108 92 F HN 0.314 nan 8.300 nan 0.000 0.596 93 L N -0.242 120.909 121.223 -0.120 0.000 2.263 93 L HA -0.246 4.094 4.340 -0.001 0.000 0.216 93 L C 2.706 179.805 176.870 0.380 0.000 1.111 93 L CA 1.551 56.376 54.840 -0.026 0.000 0.773 93 L CB -0.698 41.036 42.059 -0.542 0.000 0.906 93 L HN 0.489 nan 8.230 nan 0.000 0.439 94 S N -0.907 115.038 115.700 0.409 0.000 2.441 94 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 94 S C 1.904 176.697 174.600 0.323 0.000 1.043 94 S CA 0.513 58.960 58.200 0.413 0.000 0.948 94 S CB 0.038 63.477 63.200 0.398 0.000 0.810 94 S HN 0.460 nan 8.310 nan 0.000 0.504 95 Q N 0.729 120.741 119.800 0.354 0.000 2.291 95 Q HA -0.125 4.215 4.340 -0.001 0.000 0.206 95 Q C 1.512 177.687 176.000 0.291 0.000 0.976 95 Q CA 1.275 57.261 55.803 0.304 0.000 0.875 95 Q CB -0.164 28.780 28.738 0.343 0.000 0.927 95 Q HN 0.534 nan 8.270 nan 0.000 0.450 96 N N 0.658 119.575 118.700 0.361 0.000 2.062 96 N HA -0.144 4.596 4.740 -0.001 0.000 0.191 96 N C 1.978 177.624 175.510 0.226 0.000 1.042 96 N CA 1.199 54.449 53.050 0.334 0.000 0.845 96 N CB -0.481 38.260 38.487 0.423 0.000 1.024 96 N HN 0.263 nan 8.380 nan 0.000 0.424 97 L N 1.841 123.196 121.223 0.219 0.000 2.151 97 L HA -0.227 4.113 4.340 -0.001 0.000 0.215 97 L C 2.306 179.281 176.870 0.176 0.000 1.084 97 L CA 1.247 56.191 54.840 0.174 0.000 0.764 97 L CB -0.443 41.633 42.059 0.028 0.000 0.891 97 L HN 0.210 nan 8.230 nan 0.000 0.435 98 E N 0.227 120.518 120.200 0.152 0.000 2.015 98 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 98 E C 1.980 178.642 176.600 0.102 0.000 0.991 98 E CA 1.245 57.718 56.400 0.122 0.000 0.802 98 E CB -0.350 29.420 29.700 0.117 0.000 0.759 98 E HN 0.565 nan 8.360 nan 0.000 0.447 99 E N 0.884 121.155 120.200 0.118 0.000 2.048 99 E HA -0.201 4.148 4.350 -0.001 0.000 0.202 99 E C 2.227 178.866 176.600 0.065 0.000 1.021 99 E CA 1.745 58.210 56.400 0.108 0.000 0.825 99 E CB -0.334 29.466 29.700 0.167 0.000 0.756 99 E HN 0.105 nan 8.360 nan 0.000 0.454 100 V N 0.916 120.842 119.914 0.019 0.000 2.287 100 V HA -0.358 3.761 4.120 -0.001 0.000 0.248 100 V C 2.343 178.390 176.094 -0.079 0.000 1.053 100 V CA 2.523 64.760 62.300 -0.104 0.000 1.027 100 V CB -0.328 31.307 31.823 -0.313 0.000 0.646 100 V HN 0.367 nan 8.190 nan 0.000 0.447 101 Q N -0.181 119.596 119.800 -0.038 0.000 2.077 101 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 101 Q C 2.256 178.288 176.000 0.053 0.000 0.989 101 Q CA 2.604 58.487 55.803 0.134 0.000 0.853 101 Q CB -0.542 28.308 28.738 0.188 0.000 0.907 101 Q HN 0.779 nan 8.270 nan 0.000 0.418 102 A N -0.112 122.723 122.820 0.025 0.000 1.986 102 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 102 A C 2.171 179.763 177.584 0.014 0.000 1.171 102 A CA 1.709 53.749 52.037 0.005 0.000 0.640 102 A CB -0.723 18.292 19.000 0.025 0.000 0.811 102 A HN 0.337 nan 8.150 nan 0.000 0.451 103 V N -1.378 118.550 119.914 0.022 0.000 2.261 103 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 103 V C 2.265 178.341 176.094 -0.030 0.000 1.047 103 V CA 2.162 64.444 62.300 -0.030 0.000 1.015 103 V CB -1.147 30.607 31.823 -0.115 0.000 0.642 103 V HN 0.552 nan 8.190 nan 0.000 0.446 104 F N 1.065 121.000 119.950 -0.025 0.000 2.095 104 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 104 F C 2.764 178.601 175.800 0.061 0.000 1.104 104 F CA 1.971 60.006 58.000 0.058 0.000 1.232 104 F CB -0.894 38.179 39.000 0.121 0.000 0.987 104 F HN 0.023 nan 8.300 nan 0.000 0.475 105 S N 0.536 116.279 115.700 0.071 0.000 2.368 105 S HA -0.207 4.262 4.470 -0.001 0.000 0.226 105 S C 2.101 176.762 174.600 0.101 0.000 1.044 105 S CA 1.193 59.416 58.200 0.039 0.000 1.062 105 S CB -0.652 62.504 63.200 -0.074 0.000 0.931 105 S HN 0.164 nan 8.310 nan 0.000 0.440 106 L N 1.252 122.495 121.223 0.034 0.000 2.013 106 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 106 L C 2.192 179.055 176.870 -0.013 0.000 1.073 106 L CA 1.766 56.594 54.840 -0.021 0.000 0.753 106 L CB -1.373 40.669 42.059 -0.027 0.000 0.890 106 L HN 0.381 nan 8.230 nan 0.000 0.432 107 I N -1.437 119.190 120.570 0.094 0.000 2.133 107 I HA -0.341 3.828 4.170 -0.001 0.000 0.238 107 I C 2.533 178.759 176.117 0.181 0.000 1.074 107 I CA 1.256 62.648 61.300 0.153 0.000 1.342 107 I CB -0.632 37.480 38.000 0.187 0.000 1.053 107 I HN 0.275 nan 8.210 nan 0.000 0.404 108 H N 1.511 120.680 119.070 0.165 0.000 2.437 108 H HA -0.259 4.296 4.556 -0.001 0.000 0.296 108 H C 2.165 177.595 175.328 0.171 0.000 1.121 108 H CA 2.344 58.513 56.048 0.200 0.000 1.255 108 H CB 0.004 29.915 29.762 0.248 0.000 1.366 108 H HN 0.569 nan 8.280 nan 0.000 0.512 109 Q N -1.603 118.197 119.800 -0.000 0.000 2.396 109 Q HA 0.073 4.413 4.340 -0.001 0.000 0.220 109 Q C 0.702 176.487 176.000 -0.358 0.000 0.900 109 Q CA 0.864 56.564 55.803 -0.172 0.000 0.925 109 Q CB 0.316 28.978 28.738 -0.127 0.000 1.065 109 Q HN 0.392 nan 8.270 nan 0.000 0.535 110 N N 0.591 119.012 118.700 -0.465 0.000 2.328 110 N HA 0.067 4.807 4.740 -0.001 0.000 0.247 110 N C 0.252 175.326 175.510 -0.728 0.000 1.165 110 N CA -0.044 52.488 53.050 -0.863 0.000 0.873 110 N CB 0.419 37.971 38.487 -1.559 0.000 1.125 110 N HN 0.409 nan 8.380 nan 0.000 0.513 111 H N -0.220 118.672 119.070 -0.297 0.000 2.491 111 H HA 0.019 4.575 4.556 0.000 0.000 0.290 111 H C 1.905 177.195 175.328 -0.062 0.000 1.050 111 H CA 1.078 57.072 56.048 -0.091 0.000 1.309 111 H CB 0.208 29.955 29.762 -0.026 0.000 1.392 111 H HN 0.108 nan 8.280 nan 0.000 0.554 112 K N 0.710 120.774 120.400 -0.560 0.000 2.044 112 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 112 K C 2.293 178.811 176.600 -0.136 0.000 1.049 112 K CA 1.217 57.330 56.287 -0.290 0.000 0.945 112 K CB -0.001 32.264 32.500 -0.392 0.000 0.724 112 K HN 0.442 nan 8.250 nan 0.000 0.440 113 E N -0.007 120.051 120.200 -0.237 0.000 2.047 113 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 113 E C 1.577 178.321 176.600 0.240 0.000 0.987 113 E CA 1.122 57.460 56.400 -0.102 0.000 0.799 113 E CB -0.199 29.291 29.700 -0.349 0.000 0.752 113 E HN 0.505 nan 8.360 nan 0.000 0.449 114 W N 0.286 121.584 121.300 -0.003 0.000 2.632 114 W HA -0.117 4.542 4.660 -0.002 0.000 0.248 114 W C 0.880 177.491 176.519 0.154 0.000 1.259 114 W CA -0.087 57.322 57.345 0.107 0.000 1.288 114 W CB 0.221 29.644 29.460 -0.061 0.000 1.136 114 W HN 0.259 nan 8.180 nan 0.000 0.640 115 Q N -0.412 119.561 119.800 0.287 0.000 2.481 115 Q HA -0.230 4.109 4.340 -0.001 0.000 0.258 115 Q C -0.422 175.655 176.000 0.128 0.000 0.961 115 Q CA 0.852 56.728 55.803 0.121 0.000 1.121 115 Q CB -1.823 26.931 28.738 0.026 0.000 1.503 115 Q HN 0.332 nan 8.270 nan 0.000 0.544 116 I N 0.657 121.379 120.570 0.253 0.000 2.428 116 I HA 0.225 4.394 4.170 -0.001 0.000 0.296 116 I C 0.646 176.887 176.117 0.207 0.000 0.985 116 I CA -0.752 60.706 61.300 0.263 0.000 1.260 116 I CB 1.265 39.465 38.000 0.333 0.000 1.389 116 I HN 0.112 nan 8.210 nan 0.000 0.484 117 N N 7.922 126.730 118.700 0.180 0.000 2.482 117 N HA 0.190 4.929 4.740 -0.001 0.000 0.242 117 N C -1.461 174.104 175.510 0.092 0.000 1.100 117 N CA -1.873 51.247 53.050 0.116 0.000 0.946 117 N CB 0.804 39.362 38.487 0.119 0.000 1.227 117 N HN 0.307 nan 8.380 nan 0.000 0.508 118 P HA -0.195 nan 4.420 nan 0.000 0.219 118 P C 0.384 177.702 177.300 0.030 0.000 1.144 118 P CA 1.137 64.247 63.100 0.016 0.000 0.806 118 P CB 0.469 32.065 31.700 -0.173 0.000 0.771 119 E N -0.647 119.556 120.200 0.005 0.000 2.465 119 E HA 0.034 4.383 4.350 -0.001 0.000 0.191 119 E C 0.655 177.251 176.600 -0.006 0.000 1.053 119 E CA 0.270 56.667 56.400 -0.004 0.000 0.869 119 E CB -0.245 29.448 29.700 -0.012 0.000 0.977 119 E HN 0.290 nan 8.360 nan 0.000 0.483 120 Q N -0.141 119.683 119.800 0.040 0.000 2.805 120 Q HA 0.278 4.617 4.340 -0.001 0.000 0.360 120 Q C -1.422 174.656 176.000 0.131 0.000 0.832 120 Q CA -0.250 55.602 55.803 0.082 0.000 1.020 120 Q CB 1.677 30.564 28.738 0.249 0.000 1.444 120 Q HN -0.065 nan 8.270 nan 0.000 0.391 121 V N 1.393 121.270 119.914 -0.062 0.000 2.417 121 V HA 0.555 4.674 4.120 -0.001 0.000 0.291 121 V C -0.543 175.493 176.094 -0.096 0.000 1.024 121 V CA -0.458 61.889 62.300 0.078 0.000 0.861 121 V CB 0.692 32.603 31.823 0.147 0.000 0.985 121 V HN 0.274 nan 8.190 nan 0.000 0.436 122 F N 3.804 123.863 119.950 0.181 0.000 2.556 122 F HA 0.672 5.198 4.527 -0.002 0.000 0.327 122 F C -0.084 175.791 175.800 0.125 0.000 1.059 122 F CA -0.942 57.172 58.000 0.189 0.000 0.953 122 F CB 1.698 40.794 39.000 0.161 0.000 1.227 122 F HN 0.192 nan 8.300 nan 0.000 0.478 123 L N 2.784 124.234 121.223 0.378 0.000 2.322 123 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 123 L C -1.404 175.554 176.870 0.147 0.000 1.014 123 L CA -1.003 53.975 54.840 0.230 0.000 0.815 123 L CB 1.899 44.136 42.059 0.297 0.000 1.247 123 L HN 0.467 nan 8.230 nan 0.000 0.421 124 L N 3.021 124.269 121.223 0.041 0.000 2.341 124 L HA 0.983 5.322 4.340 -0.001 0.000 0.267 124 L C -0.467 176.396 176.870 -0.011 0.000 1.009 124 L CA -0.139 54.700 54.840 -0.003 0.000 0.819 124 L CB 2.129 44.128 42.059 -0.099 0.000 1.323 124 L HN 0.543 nan 8.230 nan 0.000 0.425 125 G N 1.725 110.493 108.800 -0.053 0.000 2.667 125 G HA2 0.594 4.553 3.960 -0.001 0.000 0.294 125 G HA3 0.594 4.553 3.960 -0.001 0.000 0.294 125 G C -1.709 173.045 174.900 -0.243 0.000 1.467 125 G CA -0.158 44.881 45.100 -0.102 0.000 0.852 125 G HN 0.977 nan 8.290 nan 0.000 0.521 126 C N 0.070 119.198 119.300 -0.285 0.000 2.898 126 C HA 0.950 5.409 4.460 -0.001 0.000 0.304 126 C C 0.979 175.732 174.990 -0.394 0.000 1.237 126 C CA -0.013 58.651 59.018 -0.590 0.000 1.529 126 C CB 0.919 28.214 27.740 -0.742 0.000 2.021 126 C HN 2.405 nan 8.230 nan 0.000 0.474 127 S N 0.968 116.402 115.700 -0.445 0.000 3.469 127 S HA -0.284 4.186 4.470 -0.001 0.000 0.628 127 S C 1.587 176.037 174.600 -0.252 0.000 2.687 127 S CA 1.767 59.877 58.200 -0.150 0.000 3.829 127 S CB -1.495 61.741 63.200 0.061 0.000 0.258 127 S HN 2.628 nan 8.310 nan 0.000 1.222 128 A N 0.800 123.421 122.820 -0.333 0.000 1.908 128 A HA 0.099 4.419 4.320 -0.001 0.000 0.218 128 A C 2.690 180.117 177.584 -0.261 0.000 1.181 128 A CA 2.617 54.423 52.037 -0.384 0.000 0.627 128 A CB -1.819 16.826 19.000 -0.591 0.000 0.818 128 A HN 1.917 nan 8.150 nan 0.000 0.445 129 G N -0.795 107.888 108.800 -0.195 0.000 2.532 129 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.222 129 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.222 129 G C 1.386 176.197 174.900 -0.148 0.000 1.102 129 G CA 1.368 46.392 45.100 -0.127 0.000 0.742 129 G HN 0.745 nan 8.290 nan 0.000 0.577 130 G N -0.635 108.063 108.800 -0.171 0.000 2.396 130 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.214 130 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.214 130 G C 1.505 176.354 174.900 -0.085 0.000 1.166 130 G CA 1.034 46.028 45.100 -0.176 0.000 0.793 130 G HN 0.531 nan 8.290 nan 0.000 0.533 131 H N 0.367 119.369 119.070 -0.113 0.000 2.321 131 H HA -0.152 4.403 4.556 -0.001 0.000 0.295 131 H C 2.496 177.905 175.328 0.134 0.000 1.102 131 H CA 1.794 57.849 56.048 0.010 0.000 1.266 131 H CB -0.177 29.665 29.762 0.133 0.000 1.363 131 H HN 0.251 nan 8.280 nan 0.000 0.492 132 L N 1.157 122.455 121.223 0.126 0.000 2.042 132 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 132 L C 2.814 179.775 176.870 0.150 0.000 1.076 132 L CA 2.104 57.051 54.840 0.179 0.000 0.749 132 L CB -1.043 41.007 42.059 -0.014 0.000 0.893 132 L HN 0.361 nan 8.230 nan 0.000 0.432 133 A N -0.329 122.523 122.820 0.054 0.000 1.865 133 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 133 A C 2.475 180.150 177.584 0.151 0.000 1.191 133 A CA 2.261 54.353 52.037 0.093 0.000 0.623 133 A CB -1.390 17.624 19.000 0.023 0.000 0.826 133 A HN 0.593 nan 8.150 nan 0.000 0.444 134 A N -1.727 121.135 122.820 0.071 0.000 1.902 134 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 134 A C 2.131 179.853 177.584 0.230 0.000 1.181 134 A CA 1.334 53.435 52.037 0.106 0.000 0.623 134 A CB -1.041 17.937 19.000 -0.036 0.000 0.818 134 A HN 0.841 nan 8.150 nan 0.000 0.443 135 W N -0.947 120.302 121.300 -0.084 0.000 2.315 135 W HA -0.313 4.346 4.660 -0.002 0.000 0.323 135 W C 2.067 178.613 176.519 0.046 0.000 1.233 135 W CA 1.590 58.896 57.345 -0.066 0.000 1.267 135 W CB -0.357 29.028 29.460 -0.125 0.000 1.160 135 W HN 0.472 nan 8.180 nan 0.000 0.474 136 Y N 1.361 121.694 120.300 0.054 0.000 2.569 136 Y HA -0.000 4.549 4.550 -0.001 0.000 0.293 136 Y C 1.976 177.845 175.900 -0.051 0.000 1.144 136 Y CA 1.477 59.518 58.100 -0.099 0.000 1.321 136 Y CB -0.717 37.735 38.460 -0.013 0.000 0.982 136 Y HN -0.073 nan 8.280 nan 0.000 0.558 137 G N 1.863 110.732 108.800 0.116 0.000 3.337 137 G HA2 0.022 3.981 3.960 -0.001 0.000 0.226 137 G HA3 0.022 3.981 3.960 -0.001 0.000 0.226 137 G C -0.712 174.179 174.900 -0.015 0.000 1.295 137 G CA 0.241 45.389 45.100 0.080 0.000 1.427 137 G HN 0.557 nan 8.290 nan 0.000 0.535 138 N N -2.280 116.315 118.700 -0.174 0.000 4.454 138 N HA 0.042 4.782 4.740 -0.001 0.000 0.201 138 N C -0.661 174.667 175.510 -0.304 0.000 1.131 138 N CA -0.453 52.491 53.050 -0.177 0.000 0.964 138 N CB 0.188 38.645 38.487 -0.051 0.000 1.579 138 N HN -0.022 nan 8.380 nan 0.000 0.573 139 S N -0.324 115.226 115.700 -0.250 0.000 3.877 139 S HA -0.094 4.375 4.470 -0.001 0.000 0.520 139 S C -0.697 173.708 174.600 -0.325 0.000 0.778 139 S CA 0.775 58.824 58.200 -0.251 0.000 1.362 139 S CB -0.882 62.170 63.200 -0.247 0.000 0.850 139 S HN 0.751 nan 8.310 nan 0.000 0.695 140 E N -0.398 119.623 120.200 -0.298 0.000 2.269 140 E HA 0.598 4.947 4.350 -0.001 0.000 0.243 140 E C 0.401 176.860 176.600 -0.235 0.000 1.114 140 E CA -0.636 55.584 56.400 -0.299 0.000 0.896 140 E CB 0.666 30.067 29.700 -0.498 0.000 1.811 140 E HN 0.263 nan 8.360 nan 0.000 0.472 141 Q N -0.228 119.419 119.800 -0.256 0.000 3.011 141 Q HA 0.459 4.798 4.340 -0.001 0.000 0.223 141 Q C 0.112 175.845 176.000 -0.445 0.000 1.127 141 Q CA -0.061 55.552 55.803 -0.317 0.000 0.412 141 Q CB 0.066 28.623 28.738 -0.301 0.000 5.323 141 Q HN 0.490 nan 8.270 nan 0.000 0.286 142 I N 2.385 122.534 120.570 -0.702 0.000 3.539 142 I HA 0.076 4.245 4.170 -0.001 0.000 0.297 142 I C -0.129 175.543 176.117 -0.742 0.000 1.284 142 I CA 0.451 61.357 61.300 -0.656 0.000 1.355 142 I CB -0.424 37.157 38.000 -0.699 0.000 1.144 142 I HN 0.344 nan 8.210 nan 0.000 0.495 143 H N 0.507 119.419 119.070 -0.264 0.000 3.124 143 H HA 0.307 4.863 4.556 -0.000 0.000 0.250 143 H C 0.217 175.027 175.328 -0.863 0.000 1.184 143 H CA -0.382 55.396 56.048 -0.450 0.000 1.013 143 H CB 0.328 29.913 29.762 -0.295 0.000 1.891 143 H HN 0.194 nan 8.280 nan 0.000 0.687 144 R N 3.071 123.343 120.500 -0.381 0.000 2.234 144 R HA 0.213 4.553 4.340 -0.001 0.000 0.324 144 R C -2.473 173.757 176.300 -0.118 0.000 1.054 144 R CA -1.524 54.402 56.100 -0.291 0.000 0.912 144 R CB 0.858 31.038 30.300 -0.199 0.000 1.030 144 R HN 0.129 nan 8.270 nan 0.000 0.455 145 P HA 0.146 nan 4.420 nan 0.000 0.276 145 P C -0.348 176.954 177.300 0.004 0.000 1.243 145 P CA -0.372 62.837 63.100 0.182 0.000 0.768 145 P CB 0.929 32.862 31.700 0.388 0.000 0.856 146 K N 1.735 122.001 120.400 -0.223 0.000 2.442 146 K HA 0.124 4.443 4.320 -0.001 0.000 0.199 146 K C 1.214 177.794 176.600 -0.033 0.000 1.044 146 K CA 0.822 56.962 56.287 -0.245 0.000 0.941 146 K CB -0.404 31.811 32.500 -0.474 0.000 0.759 146 K HN 0.798 nan 8.250 nan 0.000 0.472 147 G N -1.045 107.841 108.800 0.144 0.000 2.519 147 G HA2 0.437 4.397 3.960 -0.001 0.000 0.292 147 G HA3 0.437 4.397 3.960 -0.001 0.000 0.292 147 G C -1.699 173.608 174.900 0.679 0.000 1.507 147 G CA -0.381 45.069 45.100 0.583 0.000 0.806 147 G HN 0.150 nan 8.290 nan 0.000 0.523 148 V N -1.606 118.684 119.914 0.627 0.000 3.078 148 V HA 0.915 5.034 4.120 -0.001 0.000 0.311 148 V C -0.824 175.447 176.094 0.295 0.000 1.138 148 V CA -1.258 61.295 62.300 0.421 0.000 1.007 148 V CB 1.873 33.868 31.823 0.288 0.000 1.045 148 V HN 0.856 nan 8.190 nan 0.000 0.432 149 I N 2.830 123.505 120.570 0.175 0.000 2.608 149 I HA 0.569 4.738 4.170 -0.001 0.000 0.295 149 I C -1.080 175.044 176.117 0.012 0.000 1.049 149 I CA -0.723 60.642 61.300 0.107 0.000 1.063 149 I CB 2.189 40.285 38.000 0.160 0.000 1.248 149 I HN 0.522 nan 8.210 nan 0.000 0.424 150 L N 5.439 126.617 121.223 -0.076 0.000 2.427 150 L HA 0.438 4.777 4.340 -0.001 0.000 0.264 150 L C -1.021 175.510 176.870 -0.565 0.000 0.989 150 L CA -0.524 54.141 54.840 -0.292 0.000 0.865 150 L CB 1.446 43.304 42.059 -0.335 0.000 1.209 150 L HN 0.582 nan 8.230 nan 0.000 0.430 151 C N 2.703 121.497 119.300 -0.843 0.000 2.464 151 C HA 0.231 4.691 4.460 -0.001 0.000 0.370 151 C C 0.495 174.252 174.990 -2.055 0.000 1.267 151 C CA -0.727 57.226 59.018 -1.774 0.000 1.781 151 C CB -1.540 25.254 27.740 -1.577 0.000 2.431 151 C HN 0.857 nan 8.230 nan 0.000 0.556 152 Y N 2.277 121.698 120.300 -1.464 0.000 2.976 152 Y HA -0.185 4.364 4.550 -0.001 0.000 0.209 152 Y C -2.158 173.184 175.900 -0.931 0.000 1.200 152 Y CA -0.714 56.526 58.100 -1.434 0.000 0.840 152 Y CB -2.109 35.562 38.460 -1.315 0.000 1.185 152 Y HN 0.546 nan 8.280 nan 0.000 0.445 153 P HA 0.316 nan 4.420 nan 0.000 0.277 153 P C -0.211 176.941 177.300 -0.247 0.000 1.271 153 P CA -0.503 62.335 63.100 -0.436 0.000 0.795 153 P CB 2.050 33.487 31.700 -0.438 0.000 1.101 154 V N 1.447 121.288 119.914 -0.122 0.000 2.328 154 V HA 0.122 4.241 4.120 -0.001 0.000 0.278 154 V C 1.462 177.673 176.094 0.195 0.000 1.021 154 V CA 0.066 62.391 62.300 0.041 0.000 0.838 154 V CB 0.392 32.219 31.823 0.006 0.000 0.999 154 V HN 0.591 nan 8.190 nan 0.000 0.447 155 T N 2.007 116.706 114.554 0.242 0.000 2.896 155 T HA 0.030 4.380 4.350 -0.001 0.000 0.263 155 T C 0.751 175.705 174.700 0.423 0.000 1.050 155 T CA 1.120 63.409 62.100 0.315 0.000 1.140 155 T CB 0.176 69.222 68.868 0.298 0.000 0.877 155 T HN 0.609 nan 8.240 nan 0.000 0.457 156 S N -1.193 114.760 115.700 0.421 0.000 2.552 156 S HA 0.409 4.879 4.470 -0.001 0.000 0.272 156 S C -0.923 173.716 174.600 0.065 0.000 1.150 156 S CA -0.803 57.363 58.200 -0.057 0.000 0.849 156 S CB 0.238 63.199 63.200 -0.399 0.000 1.113 156 S HN 0.274 nan 8.310 nan 0.000 0.458 157 F N 1.853 121.764 119.950 -0.066 0.000 2.772 157 F HA 0.093 4.620 4.527 -0.000 0.000 0.302 157 F C 2.081 177.809 175.800 -0.120 0.000 1.225 157 F CA 0.398 58.356 58.000 -0.069 0.000 1.429 157 F CB -0.041 38.877 39.000 -0.136 0.000 1.104 157 F HN 0.703 nan 8.300 nan 0.000 0.550 158 T N -4.156 110.333 114.554 -0.108 0.000 3.043 158 T HA 0.204 4.553 4.350 -0.001 0.000 0.272 158 T C 0.088 174.658 174.700 -0.215 0.000 0.990 158 T CA -0.152 61.809 62.100 -0.231 0.000 0.897 158 T CB -0.690 67.939 68.868 -0.398 0.000 1.111 158 T HN 0.121 nan 8.240 nan 0.000 0.529 159 F N 2.279 122.352 119.950 0.205 0.000 2.344 159 F HA 0.560 5.087 4.527 -0.001 0.000 0.344 159 F C 1.655 177.595 175.800 0.233 0.000 1.140 159 F CA -0.574 57.566 58.000 0.233 0.000 1.256 159 F CB 0.599 39.775 39.000 0.293 0.000 1.573 159 F HN 0.291 nan 8.300 nan 0.000 0.547 160 G N 1.027 110.015 108.800 0.313 0.000 2.284 160 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.268 160 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.268 160 G C -0.325 174.757 174.900 0.303 0.000 0.980 160 G CA 0.489 45.738 45.100 0.248 0.000 0.631 160 G HN 0.584 nan 8.290 nan 0.000 0.548 161 W N 0.503 121.889 121.300 0.145 0.000 3.138 161 W HA 0.606 5.265 4.660 -0.001 0.000 0.331 161 W C -2.611 173.968 176.519 0.101 0.000 1.166 161 W CA -2.455 54.950 57.345 0.100 0.000 1.212 161 W CB 1.484 30.995 29.460 0.085 0.000 1.399 161 W HN -0.047 nan 8.180 nan 0.000 0.514 162 P HA 0.047 nan 4.420 nan 0.000 0.268 162 P C 0.460 177.455 177.300 -0.509 0.000 1.204 162 P CA 0.674 62.901 63.100 -1.455 0.000 0.768 162 P CB 1.163 32.261 31.700 -1.003 0.000 0.842 163 S N 0.969 116.464 115.700 -0.343 0.000 2.365 163 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 163 S C 0.505 175.056 174.600 -0.082 0.000 1.039 163 S CA 1.596 59.758 58.200 -0.064 0.000 1.033 163 S CB -0.674 62.545 63.200 0.032 0.000 0.887 163 S HN 0.606 nan 8.310 nan 0.000 0.447 164 D N 0.388 120.716 120.400 -0.120 0.000 2.249 164 D HA 0.325 4.964 4.640 -0.001 0.000 0.246 164 D C 1.025 177.261 176.300 -0.106 0.000 1.114 164 D CA -0.140 53.801 54.000 -0.097 0.000 0.854 164 D CB 0.866 41.610 40.800 -0.094 0.000 1.132 164 D HN 0.019 nan 8.370 nan 0.000 0.461 165 L N 0.699 121.875 121.223 -0.077 0.000 2.079 165 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 165 L C 0.623 177.450 176.870 -0.073 0.000 1.081 165 L CA 1.198 55.996 54.840 -0.069 0.000 0.752 165 L CB -0.047 41.982 42.059 -0.051 0.000 0.896 165 L HN 0.182 nan 8.230 nan 0.000 0.433 166 S N -1.533 114.120 115.700 -0.078 0.000 2.653 166 S HA 0.307 4.777 4.470 -0.001 0.000 0.272 166 S C -0.204 174.328 174.600 -0.113 0.000 1.221 166 S CA -0.636 57.512 58.200 -0.086 0.000 1.149 166 S CB 0.985 64.131 63.200 -0.091 0.000 1.029 166 S HN 0.275 nan 8.310 nan 0.000 0.481 167 H N 2.297 121.211 119.070 -0.260 0.000 5.026 167 H HA 0.247 4.803 4.556 -0.001 0.000 0.093 167 H C 0.152 175.304 175.328 -0.294 0.000 1.280 167 H CA 0.078 55.858 56.048 -0.447 0.000 0.638 167 H CB -0.627 28.559 29.762 -0.959 0.000 1.496 167 H HN 0.499 nan 8.280 nan 0.000 0.131 168 F N 1.923 122.084 119.950 0.350 0.000 2.773 168 F HA 0.132 4.659 4.527 -0.001 0.000 0.299 168 F C 0.188 176.058 175.800 0.117 0.000 1.204 168 F CA -0.047 58.067 58.000 0.190 0.000 1.454 168 F CB -1.292 37.656 39.000 -0.087 0.000 1.117 168 F HN -0.008 nan 8.300 nan 0.000 0.590 169 N N 0.876 119.720 118.700 0.240 0.000 2.400 169 N HA 0.050 4.789 4.740 -0.001 0.000 0.267 169 N C -0.651 174.990 175.510 0.219 0.000 1.208 169 N CA 0.132 53.261 53.050 0.131 0.000 0.951 169 N CB -0.219 38.270 38.487 0.003 0.000 1.227 169 N HN 0.028 nan 8.380 nan 0.000 0.488 170 F N 1.836 121.713 119.950 -0.122 0.000 2.942 170 F HA 0.270 4.797 4.527 -0.001 0.000 0.324 170 F C 0.947 176.675 175.800 -0.120 0.000 1.265 170 F CA -0.445 57.486 58.000 -0.114 0.000 1.255 170 F CB -0.763 38.154 39.000 -0.137 0.000 1.048 170 F HN 0.390 nan 8.300 nan 0.000 0.512 171 E N -0.192 120.012 120.200 0.007 0.000 2.886 171 E HA -0.216 4.134 4.350 -0.001 0.000 0.255 171 E C -0.323 176.283 176.600 0.010 0.000 1.343 171 E CA 0.814 57.210 56.400 -0.006 0.000 1.671 171 E CB -0.619 29.079 29.700 -0.003 0.000 2.005 171 E HN -0.015 nan 8.360 nan 0.000 0.564 172 I N 0.593 121.174 120.570 0.017 0.000 8.033 172 I HA -0.230 3.939 4.170 -0.001 0.000 0.126 172 I C 1.203 177.346 176.117 0.044 0.000 1.834 172 I CA 1.360 62.686 61.300 0.043 0.000 2.071 172 I CB -1.529 36.517 38.000 0.077 0.000 3.728 172 I HN 0.612 nan 8.210 nan 0.000 0.180 173 E N 4.673 124.890 120.200 0.028 0.000 2.021 173 E HA -0.170 4.180 4.350 -0.001 0.000 0.200 173 E C 1.136 177.739 176.600 0.005 0.000 1.015 173 E CA 1.937 58.346 56.400 0.014 0.000 0.824 173 E CB -0.114 29.592 29.700 0.009 0.000 0.762 173 E HN 0.822 nan 8.360 nan 0.000 0.454 174 N N 1.903 120.595 118.700 -0.013 0.000 2.381 174 N HA -0.151 4.589 4.740 -0.001 0.000 0.288 174 N C 0.587 176.055 175.510 -0.069 0.000 1.346 174 N CA 0.401 53.418 53.050 -0.056 0.000 0.970 174 N CB 0.425 38.860 38.487 -0.087 0.000 1.351 174 N HN 0.301 nan 8.380 nan 0.000 0.488 175 I N 0.958 121.507 120.570 -0.035 0.000 3.526 175 I HA -0.080 4.089 4.170 -0.001 0.000 0.294 175 I C 1.178 177.252 176.117 -0.073 0.000 1.229 175 I CA 0.104 61.413 61.300 0.015 0.000 1.408 175 I CB 0.256 38.282 38.000 0.043 0.000 1.127 175 I HN 0.295 nan 8.210 nan 0.000 0.439 176 S N 0.930 116.569 115.700 -0.103 0.000 2.442 176 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 176 S C 1.661 176.150 174.600 -0.186 0.000 1.007 176 S CA 1.380 59.502 58.200 -0.130 0.000 0.965 176 S CB -0.215 62.930 63.200 -0.091 0.000 0.773 176 S HN 0.484 nan 8.310 nan 0.000 0.504 177 E N 1.179 121.233 120.200 -0.243 0.000 2.150 177 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 177 E C 0.560 176.847 176.600 -0.521 0.000 0.985 177 E CA 1.101 57.294 56.400 -0.345 0.000 0.814 177 E CB -0.279 29.175 29.700 -0.410 0.000 0.752 177 E HN 0.705 nan 8.360 nan 0.000 0.466 178 Y N 0.073 120.148 120.300 -0.376 0.000 2.547 178 Y HA 0.132 4.681 4.550 -0.001 0.000 0.325 178 Y C 0.076 175.535 175.900 -0.736 0.000 1.165 178 Y CA -0.438 57.272 58.100 -0.650 0.000 1.300 178 Y CB -0.199 37.908 38.460 -0.589 0.000 1.126 178 Y HN -0.021 nan 8.280 nan 0.000 0.513 179 N N 1.310 119.780 118.700 -0.383 0.000 2.707 179 N HA 0.111 4.850 4.740 -0.001 0.000 0.235 179 N C 0.341 175.745 175.510 -0.178 0.000 1.028 179 N CA -0.543 52.357 53.050 -0.250 0.000 0.906 179 N CB 0.251 38.618 38.487 -0.200 0.000 1.131 179 N HN 0.250 nan 8.380 nan 0.000 0.509 180 I N 0.859 121.334 120.570 -0.158 0.000 3.456 180 I HA 0.096 4.265 4.170 -0.001 0.000 0.291 180 I C 1.644 177.852 176.117 0.152 0.000 1.307 180 I CA 0.440 61.702 61.300 -0.065 0.000 1.333 180 I CB -0.819 37.110 38.000 -0.117 0.000 1.032 180 I HN 0.429 nan 8.210 nan 0.000 0.506 181 S N 1.146 116.949 115.700 0.172 0.000 2.348 181 S HA -0.131 4.338 4.470 -0.001 0.000 0.219 181 S C 1.974 176.574 174.600 -0.001 0.000 1.033 181 S CA 1.180 59.486 58.200 0.175 0.000 0.974 181 S CB -0.179 63.184 63.200 0.271 0.000 0.868 181 S HN 0.527 nan 8.310 nan 0.000 0.459 182 E N 1.155 121.363 120.200 0.013 0.000 2.110 182 E HA 0.017 4.367 4.350 -0.001 0.000 0.193 182 E C 1.359 177.945 176.600 -0.024 0.000 0.988 182 E CA 0.952 57.339 56.400 -0.022 0.000 0.804 182 E CB -0.167 29.530 29.700 -0.006 0.000 0.745 182 E HN 0.260 nan 8.360 nan 0.000 0.458 183 K N -0.204 120.211 120.400 0.024 0.000 2.773 183 K HA 0.058 4.377 4.320 -0.001 0.000 0.222 183 K C -0.882 175.748 176.600 0.050 0.000 0.985 183 K CA 0.081 56.421 56.287 0.089 0.000 1.126 183 K CB -0.265 32.378 32.500 0.238 0.000 0.919 183 K HN -0.092 nan 8.250 nan 0.000 0.487 184 V N 0.804 120.673 119.914 -0.075 0.000 2.417 184 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 184 V C 0.256 176.216 176.094 -0.224 0.000 1.024 184 V CA -0.666 61.533 62.300 -0.168 0.000 0.861 184 V CB 1.518 33.114 31.823 -0.378 0.000 0.985 184 V HN 0.408 nan 8.190 nan 0.000 0.436 185 T N 0.579 115.111 114.554 -0.036 0.000 2.742 185 T HA 0.323 4.673 4.350 -0.001 0.000 0.282 185 T C 1.021 175.840 174.700 0.198 0.000 1.025 185 T CA -0.034 62.188 62.100 0.204 0.000 1.020 185 T CB 1.599 70.556 68.868 0.149 0.000 1.317 185 T HN 0.281 nan 8.240 nan 0.000 0.538 186 S N 0.866 116.695 115.700 0.216 0.000 2.419 186 S HA -0.114 4.356 4.470 -0.001 0.000 0.235 186 S C 2.196 176.844 174.600 0.079 0.000 1.019 186 S CA 1.508 59.781 58.200 0.121 0.000 0.982 186 S CB -0.697 62.535 63.200 0.052 0.000 0.789 186 S HN 0.918 nan 8.310 nan 0.000 0.490 187 S N 0.728 116.464 115.700 0.060 0.000 2.453 187 S HA 0.006 4.476 4.470 -0.001 0.000 0.231 187 S C 0.849 175.472 174.600 0.038 0.000 1.005 187 S CA 0.243 58.462 58.200 0.032 0.000 0.949 187 S CB -0.745 62.459 63.200 0.006 0.000 0.774 187 S HN 0.280 nan 8.310 nan 0.000 0.510 188 T N 5.753 120.340 114.554 0.054 0.000 2.866 188 T HA 0.184 4.533 4.350 -0.001 0.000 0.293 188 T C -2.123 172.640 174.700 0.106 0.000 1.005 188 T CA -0.636 61.505 62.100 0.068 0.000 1.162 188 T CB 0.490 69.390 68.868 0.054 0.000 0.968 188 T HN 0.395 nan 8.240 nan 0.000 0.530 189 P HA 0.231 nan 4.420 nan 0.000 0.272 189 P C -2.784 174.676 177.300 0.266 0.000 1.240 189 P CA -1.680 61.524 63.100 0.172 0.000 0.791 189 P CB -0.302 31.499 31.700 0.169 0.000 0.978 190 P HA 0.093 nan 4.420 nan 0.000 0.266 190 P C -0.079 177.634 177.300 0.688 0.000 1.195 190 P CA 0.661 64.055 63.100 0.491 0.000 0.768 190 P CB 0.125 32.088 31.700 0.438 0.000 0.838 191 T N -0.230 114.713 114.554 0.648 0.000 2.906 191 T HA 0.677 5.026 4.350 -0.001 0.000 0.295 191 T C -1.457 173.297 174.700 0.090 0.000 1.075 191 T CA -0.761 61.580 62.100 0.402 0.000 1.005 191 T CB 1.076 70.099 68.868 0.257 0.000 1.136 191 T HN 0.139 nan 8.240 nan 0.000 0.498 192 F N 1.692 121.333 119.950 -0.514 0.000 2.460 192 F HA 0.764 5.290 4.527 -0.003 0.000 0.341 192 F C -1.772 173.876 175.800 -0.253 0.000 1.130 192 F CA -1.247 56.347 58.000 -0.676 0.000 0.962 192 F CB 0.927 39.170 39.000 -1.261 0.000 1.171 192 F HN 0.547 nan 8.300 nan 0.000 0.436 193 I N 7.119 127.430 120.570 -0.433 0.000 2.533 193 I HA 0.416 4.585 4.170 -0.001 0.000 0.290 193 I C -1.340 174.534 176.117 -0.405 0.000 1.056 193 I CA -0.668 60.444 61.300 -0.312 0.000 1.057 193 I CB 1.528 39.386 38.000 -0.238 0.000 1.240 193 I HN 0.585 nan 8.210 nan 0.000 0.423 194 W N 5.428 126.444 121.300 -0.472 0.000 2.962 194 W HA 0.753 5.412 4.660 -0.002 0.000 0.341 194 W C -1.576 174.889 176.519 -0.090 0.000 1.155 194 W CA -0.935 56.145 57.345 -0.441 0.000 1.165 194 W CB 1.109 30.417 29.460 -0.253 0.000 1.435 194 W HN 0.653 nan 8.180 nan 0.000 0.546 195 H N 0.465 119.619 119.070 0.140 0.000 3.112 195 H HA 0.218 4.773 4.556 -0.001 0.000 0.347 195 H C -0.755 174.793 175.328 0.367 0.000 1.188 195 H CA -0.454 55.690 56.048 0.161 0.000 1.240 195 H CB 2.248 32.139 29.762 0.214 0.000 1.920 195 H HN 0.504 nan 8.280 nan 0.000 0.535 196 T N 1.396 116.287 114.554 0.562 0.000 2.761 196 T HA 0.394 4.743 4.350 -0.001 0.000 0.296 196 T C 0.878 175.648 174.700 0.117 0.000 0.934 196 T CA -0.374 61.957 62.100 0.385 0.000 1.091 196 T CB 1.219 70.259 68.868 0.287 0.000 0.896 196 T HN 0.614 nan 8.240 nan 0.000 0.515 197 A N 3.808 126.696 122.820 0.113 0.000 2.900 197 A HA 0.302 4.622 4.320 -0.001 0.000 0.246 197 A C 1.203 178.778 177.584 -0.014 0.000 1.725 197 A CA -0.017 52.008 52.037 -0.020 0.000 1.400 197 A CB -0.888 18.118 19.000 0.011 0.000 0.973 197 A HN 0.994 nan 8.150 nan 0.000 0.635 198 D N -1.347 119.040 120.400 -0.022 0.000 2.649 198 D HA -0.094 4.545 4.640 -0.001 0.000 0.507 198 D C -0.677 175.626 176.300 0.006 0.000 1.091 198 D CA -0.331 53.667 54.000 -0.002 0.000 1.076 198 D CB -1.033 39.781 40.800 0.024 0.000 1.647 198 D HN 0.225 nan 8.370 nan 0.000 0.356 199 D N 1.792 122.194 120.400 0.004 0.000 2.426 199 D HA 0.001 4.640 4.640 -0.001 0.000 0.261 199 D C 0.984 177.327 176.300 0.073 0.000 1.245 199 D CA 0.423 54.459 54.000 0.061 0.000 0.917 199 D CB 1.380 42.293 40.800 0.188 0.000 1.123 199 D HN 0.030 nan 8.370 nan 0.000 0.508 200 E N 2.249 122.489 120.200 0.067 0.000 2.299 200 E HA 0.072 4.422 4.350 -0.001 0.000 0.193 200 E C 1.982 178.630 176.600 0.080 0.000 0.998 200 E CA 0.839 57.279 56.400 0.066 0.000 0.851 200 E CB -0.139 29.594 29.700 0.054 0.000 0.795 200 E HN 0.660 nan 8.360 nan 0.000 0.492 201 G N -0.309 108.527 108.800 0.060 0.000 2.408 201 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.217 201 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.217 201 G C 0.185 175.123 174.900 0.064 0.000 1.150 201 G CA 0.907 45.981 45.100 -0.045 0.000 0.776 201 G HN 0.208 nan 8.290 nan 0.000 0.542 202 V N 0.847 120.853 119.914 0.153 0.000 2.610 202 V HA 0.512 4.632 4.120 -0.001 0.000 0.298 202 V C -2.698 173.546 176.094 0.250 0.000 1.067 202 V CA -2.089 60.347 62.300 0.227 0.000 0.894 202 V CB 2.589 34.517 31.823 0.175 0.000 1.015 202 V HN -0.009 nan 8.190 nan 0.000 0.432 203 P HA 0.152 nan 4.420 nan 0.000 0.267 203 P C 0.967 178.250 177.300 -0.029 0.000 1.200 203 P CA -0.063 63.076 63.100 0.066 0.000 0.772 203 P CB 0.470 32.231 31.700 0.102 0.000 0.855 204 I N 0.677 121.046 120.570 -0.335 0.000 2.530 204 I HA -0.242 3.927 4.170 -0.001 0.000 0.257 204 I C 2.031 178.020 176.117 -0.213 0.000 1.179 204 I CA 1.136 62.088 61.300 -0.581 0.000 1.440 204 I CB -1.969 35.687 38.000 -0.573 0.000 1.087 204 I HN 0.293 nan 8.210 nan 0.000 0.440 205 Y N 2.680 122.841 120.300 -0.231 0.000 2.096 205 Y HA -0.386 4.164 4.550 -0.000 0.000 0.278 205 Y C 2.437 178.160 175.900 -0.294 0.000 1.192 205 Y CA 2.056 60.008 58.100 -0.247 0.000 1.143 205 Y CB -0.758 37.583 38.460 -0.198 0.000 0.963 205 Y HN 0.332 nan 8.280 nan 0.000 0.505 206 N N -0.539 118.077 118.700 -0.140 0.000 2.055 206 N HA -0.274 4.466 4.740 -0.001 0.000 0.200 206 N C 1.917 177.310 175.510 -0.195 0.000 1.037 206 N CA 2.430 55.368 53.050 -0.185 0.000 0.881 206 N CB -0.575 37.963 38.487 0.085 0.000 1.075 206 N HN 0.341 nan 8.380 nan 0.000 0.470 207 S N 1.235 116.928 115.700 -0.012 0.000 2.368 207 S HA -0.027 4.442 4.470 -0.001 0.000 0.224 207 S C 2.161 176.753 174.600 -0.014 0.000 1.029 207 S CA 0.491 58.715 58.200 0.039 0.000 0.988 207 S CB -0.300 63.080 63.200 0.301 0.000 0.838 207 S HN 0.215 nan 8.310 nan 0.000 0.462 208 L N 1.597 122.688 121.223 -0.219 0.000 1.933 208 L HA -0.201 4.138 4.340 -0.001 0.000 0.220 208 L C 2.785 179.445 176.870 -0.350 0.000 1.078 208 L CA 1.515 56.151 54.840 -0.340 0.000 0.773 208 L CB -0.403 41.392 42.059 -0.439 0.000 0.890 208 L HN 0.174 nan 8.230 nan 0.000 0.434 209 K N -0.659 119.346 120.400 -0.658 0.000 2.074 209 K HA -0.284 4.036 4.320 -0.001 0.000 0.209 209 K C 2.124 178.503 176.600 -0.368 0.000 1.048 209 K CA 1.877 57.763 56.287 -0.668 0.000 0.926 209 K CB -0.651 31.123 32.500 -1.209 0.000 0.713 209 K HN 0.298 nan 8.250 nan 0.000 0.444 210 Y N 0.874 120.918 120.300 -0.427 0.000 2.151 210 Y HA -0.334 4.215 4.550 -0.001 0.000 0.284 210 Y C 2.586 178.290 175.900 -0.328 0.000 1.166 210 Y CA 1.941 59.856 58.100 -0.307 0.000 1.163 210 Y CB -0.504 37.805 38.460 -0.251 0.000 0.974 210 Y HN 0.138 nan 8.280 nan 0.000 0.511 211 C N 0.100 119.284 119.300 -0.195 0.000 2.413 211 C HA -0.211 4.248 4.460 -0.001 0.000 0.276 211 C C 2.579 177.390 174.990 -0.298 0.000 1.236 211 C CA 1.542 60.316 59.018 -0.406 0.000 1.735 211 C CB -1.316 26.349 27.740 -0.124 0.000 2.031 211 C HN 0.770 nan 8.230 nan 0.000 0.474 212 D N 0.618 120.912 120.400 -0.176 0.000 2.108 212 D HA -0.215 4.424 4.640 -0.001 0.000 0.190 212 D C 1.962 178.170 176.300 -0.152 0.000 0.995 212 D CA 1.473 55.408 54.000 -0.108 0.000 0.834 212 D CB -0.318 40.414 40.800 -0.114 0.000 0.967 212 D HN 0.168 nan 8.370 nan 0.000 0.446 213 R N -0.921 119.431 120.500 -0.248 0.000 2.858 213 R HA 0.193 4.532 4.340 -0.001 0.000 0.228 213 R C 0.696 176.711 176.300 -0.475 0.000 1.471 213 R CA 0.196 56.113 56.100 -0.305 0.000 1.342 213 R CB -0.667 29.449 30.300 -0.308 0.000 1.152 213 R HN 0.402 nan 8.270 nan 0.000 0.521 214 L N -2.296 118.692 121.223 -0.392 0.000 3.066 214 L HA 0.212 4.552 4.340 -0.001 0.000 0.272 214 L C 1.500 178.320 176.870 -0.083 0.000 1.101 214 L CA 0.847 55.440 54.840 -0.412 0.000 1.022 214 L CB 0.020 41.650 42.059 -0.714 0.000 1.600 214 L HN 0.170 nan 8.230 nan 0.000 0.559 215 S N -1.095 114.628 115.700 0.038 0.000 2.388 215 S HA -0.034 4.435 4.470 -0.001 0.000 0.223 215 S C 1.801 176.498 174.600 0.161 0.000 1.034 215 S CA 0.286 58.634 58.200 0.245 0.000 0.963 215 S CB -0.285 63.098 63.200 0.304 0.000 0.827 215 S HN 0.188 nan 8.310 nan 0.000 0.481 216 K N 1.012 121.489 120.400 0.130 0.000 2.360 216 K HA -0.054 4.265 4.320 -0.001 0.000 0.201 216 K C 0.522 177.249 176.600 0.212 0.000 1.046 216 K CA 1.057 57.437 56.287 0.155 0.000 0.940 216 K CB -0.579 32.019 32.500 0.165 0.000 0.748 216 K HN 0.595 nan 8.250 nan 0.000 0.465 217 H N 0.932 120.001 119.070 -0.001 0.000 2.524 217 H HA 0.177 4.733 4.556 -0.001 0.000 0.299 217 H C -0.239 175.107 175.328 0.031 0.000 1.074 217 H CA -0.215 55.834 56.048 0.002 0.000 1.115 217 H CB -0.158 29.590 29.762 -0.023 0.000 1.522 217 H HN 0.114 nan 8.280 nan 0.000 0.543 218 Q N -0.458 119.425 119.800 0.138 0.000 2.411 218 Q HA -0.156 4.184 4.340 -0.001 0.000 0.305 218 Q C -0.612 175.473 176.000 0.143 0.000 1.273 218 Q CA 0.403 56.275 55.803 0.114 0.000 0.895 218 Q CB -1.827 26.948 28.738 0.062 0.000 1.198 218 Q HN 0.186 nan 8.270 nan 0.000 0.470 219 V N 2.033 122.065 119.914 0.197 0.000 2.385 219 V HA 0.267 4.386 4.120 -0.001 0.000 0.269 219 V C -1.276 175.012 176.094 0.324 0.000 1.043 219 V CA -1.420 61.014 62.300 0.222 0.000 0.906 219 V CB 0.912 32.845 31.823 0.184 0.000 0.995 219 V HN 0.152 nan 8.190 nan 0.000 0.467 220 P HA 0.248 nan 4.420 nan 0.000 0.266 220 P C -0.932 176.622 177.300 0.425 0.000 1.215 220 P CA 0.321 63.566 63.100 0.242 0.000 0.763 220 P CB 0.357 32.161 31.700 0.174 0.000 0.806 221 F N -0.157 119.929 119.950 0.226 0.000 2.779 221 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 221 F C -1.638 174.256 175.800 0.156 0.000 1.164 221 F CA -1.342 56.814 58.000 0.259 0.000 0.924 221 F CB 1.687 40.771 39.000 0.140 0.000 1.348 221 F HN 0.288 nan 8.300 nan 0.000 0.467 222 E N 1.193 121.502 120.200 0.182 0.000 2.314 222 E HA 0.769 5.118 4.350 -0.001 0.000 0.272 222 E C -1.828 174.564 176.600 -0.347 0.000 0.884 222 E CA -1.188 55.097 56.400 -0.192 0.000 0.753 222 E CB 2.340 32.018 29.700 -0.036 0.000 1.213 222 E HN 1.114 nan 8.360 nan 0.000 0.432 223 A N 3.553 126.029 122.820 -0.573 0.000 2.454 223 A HA 0.718 5.037 4.320 -0.001 0.000 0.302 223 A C -1.560 175.288 177.584 -1.226 0.000 1.079 223 A CA -0.605 50.982 52.037 -0.750 0.000 0.731 223 A CB 1.457 20.287 19.000 -0.283 0.000 1.299 223 A HN 0.677 nan 8.150 nan 0.000 0.413 224 H N 0.077 118.561 119.070 -0.978 0.000 2.947 224 H HA 0.459 5.015 4.556 -0.001 0.000 0.354 224 H C -1.981 172.674 175.328 -1.122 0.000 1.085 224 H CA -0.340 55.223 56.048 -0.808 0.000 1.253 224 H CB 1.526 30.995 29.762 -0.489 0.000 1.757 224 H HN 0.551 nan 8.280 nan 0.000 0.523 225 F N 2.951 122.769 119.950 -0.221 0.000 2.553 225 F HA 0.300 4.827 4.527 -0.001 0.000 0.335 225 F C -0.351 175.343 175.800 -0.177 0.000 1.148 225 F CA -0.808 57.081 58.000 -0.185 0.000 0.963 225 F CB 0.978 39.939 39.000 -0.065 0.000 1.217 225 F HN 0.258 nan 8.300 nan 0.000 0.441 226 F N 1.584 121.765 119.950 0.385 0.000 2.382 226 F HA 0.212 4.739 4.527 -0.000 0.000 0.331 226 F C 1.670 177.591 175.800 0.201 0.000 1.121 226 F CA -0.511 57.651 58.000 0.270 0.000 1.183 226 F CB 0.636 39.793 39.000 0.262 0.000 1.207 226 F HN 0.574 nan 8.300 nan 0.000 0.555 227 E N 0.641 121.047 120.200 0.344 0.000 2.013 227 E HA -0.179 4.170 4.350 -0.001 0.000 0.202 227 E C 0.438 177.138 176.600 0.167 0.000 1.018 227 E CA 1.456 57.978 56.400 0.203 0.000 0.834 227 E CB 0.080 29.876 29.700 0.161 0.000 0.770 227 E HN 0.495 nan 8.360 nan 0.000 0.459 228 S N -1.891 113.905 115.700 0.160 0.000 2.671 228 S HA 0.700 5.170 4.470 -0.001 0.000 0.299 228 S C -1.015 173.645 174.600 0.100 0.000 1.116 228 S CA -0.076 58.188 58.200 0.106 0.000 0.912 228 S CB 2.041 65.279 63.200 0.064 0.000 1.130 228 S HN 0.515 nan 8.310 nan 0.000 0.501 229 G N 2.531 111.355 108.800 0.039 0.000 2.326 229 G HA2 0.216 4.176 3.960 -0.001 0.000 0.299 229 G HA3 0.216 4.176 3.960 -0.001 0.000 0.299 229 G C -3.531 171.309 174.900 -0.100 0.000 1.643 229 G CA -0.762 44.322 45.100 -0.027 0.000 0.916 229 G HN 0.532 nan 8.290 nan 0.000 0.700 230 P HA 0.120 nan 4.420 nan 0.000 0.272 230 P C -0.197 176.904 177.300 -0.332 0.000 1.240 230 P CA -0.258 62.670 63.100 -0.288 0.000 0.791 230 P CB 0.691 32.082 31.700 -0.515 0.000 0.978 231 H N 0.570 119.467 119.070 -0.288 0.000 2.815 231 H HA 0.125 4.680 4.556 -0.001 0.000 0.350 231 H C 1.382 176.467 175.328 -0.405 0.000 1.080 231 H CA 1.844 57.662 56.048 -0.383 0.000 1.433 231 H CB -0.063 29.578 29.762 -0.202 0.000 1.432 231 H HN 0.825 nan 8.280 nan 0.000 0.592 232 G N 3.715 111.846 108.800 -1.114 0.000 2.143 232 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.249 232 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.249 232 G C 1.275 176.051 174.900 -0.207 0.000 0.981 232 G CA 0.604 45.421 45.100 -0.472 0.000 0.665 232 G HN 0.692 nan 8.290 nan 0.000 0.528 233 V N -0.048 119.612 119.914 -0.424 0.000 2.439 233 V HA -0.062 4.057 4.120 -0.001 0.000 0.253 233 V C 2.215 178.462 176.094 0.255 0.000 1.074 233 V CA 3.297 65.550 62.300 -0.077 0.000 1.076 233 V CB -0.321 31.485 31.823 -0.029 0.000 0.664 233 V HN 2.341 nan 8.190 nan 0.000 0.461 234 S N -1.327 114.649 115.700 0.459 0.000 4.139 234 S HA -0.354 4.115 4.470 -0.001 0.000 0.603 234 S C 0.815 175.873 174.600 0.763 0.000 1.897 234 S CA 1.967 60.523 58.200 0.593 0.000 4.241 234 S CB -1.688 61.734 63.200 0.370 0.000 0.221 234 S HN 0.586 nan 8.310 nan 0.000 0.488 235 L N 2.378 123.892 121.223 0.484 0.000 2.558 235 L HA 0.416 4.755 4.340 -0.001 0.000 0.225 235 L C 1.880 178.903 176.870 0.255 0.000 1.128 235 L CA 0.836 55.886 54.840 0.350 0.000 0.868 235 L CB -0.426 41.711 42.059 0.130 0.000 1.006 235 L HN 1.176 nan 8.230 nan 0.000 0.454 236 A N -0.070 122.877 122.820 0.212 0.000 2.829 236 A HA -0.299 4.020 4.320 -0.001 0.000 0.267 236 A C 0.437 177.988 177.584 -0.055 0.000 1.370 236 A CA 1.192 53.283 52.037 0.089 0.000 0.900 236 A CB -2.458 16.587 19.000 0.075 0.000 1.044 236 A HN 0.630 nan 8.150 nan 0.000 0.691 237 N N -1.530 117.103 118.700 -0.112 0.000 2.477 237 N HA 0.456 5.195 4.740 -0.001 0.000 0.284 237 N C 1.219 176.651 175.510 -0.130 0.000 1.182 237 N CA -0.357 52.534 53.050 -0.265 0.000 0.949 237 N CB 0.592 38.846 38.487 -0.388 0.000 1.204 237 N HN 0.474 nan 8.380 nan 0.000 0.526 238 R N -0.279 120.136 120.500 -0.141 0.000 2.377 238 R HA -0.003 4.336 4.340 -0.001 0.000 0.207 238 R C 0.646 176.907 176.300 -0.066 0.000 1.075 238 R CA 1.004 57.054 56.100 -0.083 0.000 1.035 238 R CB -0.353 29.896 30.300 -0.085 0.000 0.857 238 R HN 0.378 nan 8.270 nan 0.000 0.475 239 T N 0.151 114.660 114.554 -0.074 0.000 3.010 239 T HA -0.028 4.321 4.350 -0.001 0.000 0.252 239 T C 0.763 175.456 174.700 -0.012 0.000 1.047 239 T CA 1.266 63.336 62.100 -0.050 0.000 1.140 239 T CB 0.376 69.205 68.868 -0.065 0.000 0.885 239 T HN 0.535 nan 8.240 nan 0.000 0.464 240 T N 0.197 114.759 114.554 0.012 0.000 3.241 240 T HA 0.784 5.133 4.350 -0.001 0.000 0.387 240 T C -0.675 174.087 174.700 0.104 0.000 1.451 240 T CA -0.742 61.399 62.100 0.068 0.000 1.363 240 T CB 0.665 69.604 68.868 0.119 0.000 1.074 240 T HN 0.267 nan 8.240 nan 0.000 0.598 241 A N 4.178 127.043 122.820 0.076 0.000 2.483 241 A HA 0.617 4.936 4.320 -0.001 0.000 0.315 241 A C -2.221 175.361 177.584 -0.003 0.000 1.027 241 A CA -1.046 51.059 52.037 0.113 0.000 0.996 241 A CB 0.739 19.823 19.000 0.139 0.000 1.288 241 A HN 0.409 nan 8.150 nan 0.000 0.371 242 P HA -0.047 nan 4.420 nan 0.000 0.213 242 P C 0.952 178.173 177.300 -0.133 0.000 1.170 242 P CA 1.963 64.948 63.100 -0.192 0.000 0.889 242 P CB 0.109 31.586 31.700 -0.372 0.000 0.782 243 S N -1.175 114.441 115.700 -0.139 0.000 2.713 243 S HA 0.250 4.719 4.470 -0.001 0.000 0.296 243 S C 1.021 175.648 174.600 0.046 0.000 1.114 243 S CA -0.620 57.559 58.200 -0.035 0.000 0.997 243 S CB 0.664 63.850 63.200 -0.023 0.000 1.249 243 S HN -0.120 nan 8.310 nan 0.000 0.534 244 D N 0.816 121.247 120.400 0.051 0.000 2.149 244 D HA 0.059 4.698 4.640 -0.001 0.000 0.201 244 D C 2.105 178.459 176.300 0.090 0.000 0.972 244 D CA 1.414 55.446 54.000 0.053 0.000 0.835 244 D CB -0.673 40.145 40.800 0.030 0.000 0.966 244 D HN 0.641 nan 8.370 nan 0.000 0.476 245 A N 0.163 123.064 122.820 0.135 0.000 2.070 245 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 245 A C 1.586 179.259 177.584 0.149 0.000 1.159 245 A CA 0.896 53.016 52.037 0.139 0.000 0.656 245 A CB -0.888 18.212 19.000 0.165 0.000 0.800 245 A HN 0.304 nan 8.150 nan 0.000 0.453 246 Y N -2.218 118.084 120.300 0.003 0.000 2.471 246 Y HA 0.124 4.674 4.550 -0.001 0.000 0.286 246 Y C 0.942 176.843 175.900 0.001 0.000 1.188 246 Y CA -0.204 57.901 58.100 0.007 0.000 1.286 246 Y CB 0.305 38.770 38.460 0.009 0.000 1.072 246 Y HN 0.308 nan 8.280 nan 0.000 0.517 247 C N 2.552 121.911 119.300 0.099 0.000 2.317 247 C HA 0.556 5.015 4.460 -0.001 0.000 0.306 247 C C -0.598 174.383 174.990 -0.015 0.000 1.087 247 C CA -0.946 58.086 59.018 0.023 0.000 1.529 247 C CB -1.707 26.035 27.740 0.004 0.000 1.880 247 C HN 0.245 nan 8.230 nan 0.000 0.417 248 L N 8.721 129.923 121.223 -0.035 0.000 2.316 248 L HA 0.424 4.763 4.340 -0.001 0.000 0.280 248 L C -1.251 175.564 176.870 -0.092 0.000 1.006 248 L CA -1.477 53.327 54.840 -0.061 0.000 0.836 248 L CB 2.092 44.110 42.059 -0.069 0.000 1.221 248 L HN 0.439 nan 8.230 nan 0.000 0.418 249 P HA -0.174 nan 4.420 nan 0.000 0.216 249 P C 1.559 178.780 177.300 -0.132 0.000 1.153 249 P CA 1.103 64.146 63.100 -0.095 0.000 0.848 249 P CB 0.480 32.133 31.700 -0.080 0.000 0.787 250 S N -0.525 115.088 115.700 -0.145 0.000 2.368 250 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 250 S C 2.008 176.332 174.600 -0.460 0.000 1.030 250 S CA 1.384 59.470 58.200 -0.190 0.000 0.999 250 S CB -1.013 62.136 63.200 -0.085 0.000 0.844 250 S HN -0.086 nan 8.310 nan 0.000 0.459 251 V N 1.302 120.878 119.914 -0.564 0.000 2.453 251 V HA -0.084 4.035 4.120 -0.001 0.000 0.247 251 V C 2.315 178.017 176.094 -0.653 0.000 1.048 251 V CA 2.070 63.757 62.300 -1.022 0.000 1.049 251 V CB -1.079 30.454 31.823 -0.482 0.000 0.672 251 V HN 0.717 nan 8.190 nan 0.000 0.457 252 H N 1.075 119.864 119.070 -0.467 0.000 2.518 252 H HA -0.135 4.421 4.556 -0.000 0.000 0.294 252 H C 2.269 177.168 175.328 -0.715 0.000 1.083 252 H CA 1.530 57.294 56.048 -0.473 0.000 1.264 252 H CB -0.195 29.350 29.762 -0.363 0.000 1.370 252 H HN 0.322 nan 8.280 nan 0.000 0.560 253 R N 0.016 119.999 120.500 -0.861 0.000 2.200 253 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 253 R C 2.245 177.639 176.300 -1.509 0.000 1.127 253 R CA 1.271 56.623 56.100 -1.247 0.000 0.989 253 R CB -0.498 29.080 30.300 -1.203 0.000 0.869 253 R HN 0.670 nan 8.270 nan 0.000 0.459 254 W N 0.181 120.837 121.300 -1.073 0.000 2.335 254 W HA -0.151 4.508 4.660 -0.002 0.000 0.311 254 W C 1.463 177.580 176.519 -0.669 0.000 1.213 254 W CA 0.759 57.618 57.345 -0.809 0.000 1.274 254 W CB -1.158 27.647 29.460 -1.091 0.000 1.148 254 W HN -0.058 nan 8.180 nan 0.000 0.498 255 V N 1.525 120.180 119.914 -2.098 0.000 2.688 255 V HA -0.270 3.849 4.120 -0.001 0.000 0.256 255 V C 2.636 178.083 176.094 -1.079 0.000 1.084 255 V CA 2.746 63.839 62.300 -2.013 0.000 1.103 255 V CB -0.569 30.126 31.823 -1.879 0.000 0.688 255 V HN 0.361 nan 8.190 nan 0.000 0.480 256 S N -1.701 113.449 115.700 -0.917 0.000 2.387 256 S HA -0.070 4.399 4.470 -0.001 0.000 0.221 256 S C 1.493 176.023 174.600 -0.116 0.000 1.041 256 S CA 0.943 58.823 58.200 -0.533 0.000 0.959 256 S CB -0.333 62.505 63.200 -0.603 0.000 0.843 256 S HN 0.800 nan 8.310 nan 0.000 0.488 257 W N 1.749 122.917 121.300 -0.219 0.000 2.333 257 W HA -0.153 4.507 4.660 0.001 0.000 0.316 257 W C 2.757 179.181 176.519 -0.158 0.000 1.215 257 W CA 0.365 57.691 57.345 -0.032 0.000 1.278 257 W CB -0.471 29.071 29.460 0.136 0.000 1.154 257 W HN 0.352 nan 8.180 nan 0.000 0.486 258 A N 0.586 123.262 122.820 -0.240 0.000 1.892 258 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 258 A C 1.953 179.420 177.584 -0.195 0.000 1.188 258 A CA 2.475 54.108 52.037 -0.673 0.000 0.631 258 A CB -1.251 17.509 19.000 -0.400 0.000 0.822 258 A HN 0.238 nan 8.150 nan 0.000 0.447 259 S N 0.276 115.869 115.700 -0.179 0.000 2.359 259 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 259 S C 1.642 176.276 174.600 0.057 0.000 1.039 259 S CA 1.860 60.021 58.200 -0.065 0.000 1.042 259 S CB -0.639 62.489 63.200 -0.121 0.000 0.915 259 S HN 0.684 nan 8.310 nan 0.000 0.439 260 D N -0.076 120.377 120.400 0.089 0.000 2.104 260 D HA -0.113 4.526 4.640 -0.001 0.000 0.194 260 D C 1.362 177.766 176.300 0.175 0.000 0.994 260 D CA 0.916 54.994 54.000 0.129 0.000 0.830 260 D CB -0.292 40.603 40.800 0.159 0.000 0.959 260 D HN 0.555 nan 8.370 nan 0.000 0.452 261 W N 1.315 122.622 121.300 0.011 0.000 2.329 261 W HA -0.205 4.455 4.660 0.001 0.000 0.324 261 W C 1.921 178.451 176.519 0.017 0.000 1.222 261 W CA 1.470 58.845 57.345 0.050 0.000 1.270 261 W CB -0.661 28.825 29.460 0.043 0.000 1.167 261 W HN -0.054 nan 8.180 nan 0.000 0.467 262 L N 0.565 121.902 121.223 0.189 0.000 1.965 262 L HA -0.353 3.987 4.340 -0.001 0.000 0.226 262 L C 2.606 179.390 176.870 -0.143 0.000 1.083 262 L CA 2.344 57.102 54.840 -0.137 0.000 0.790 262 L CB -1.198 40.787 42.059 -0.123 0.000 0.898 262 L HN 0.084 nan 8.230 nan 0.000 0.439 263 E N -0.672 119.544 120.200 0.026 0.000 2.171 263 E HA -0.295 4.054 4.350 -0.001 0.000 0.197 263 E C 2.275 178.865 176.600 -0.015 0.000 0.997 263 E CA 1.136 57.557 56.400 0.037 0.000 0.810 263 E CB -0.194 29.546 29.700 0.066 0.000 0.738 263 E HN 0.335 nan 8.360 nan 0.000 0.467 264 R N 0.601 121.069 120.500 -0.054 0.000 2.096 264 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 264 R C 2.277 178.504 176.300 -0.122 0.000 1.127 264 R CA 1.202 57.258 56.100 -0.072 0.000 0.968 264 R CB 0.157 30.415 30.300 -0.071 0.000 0.861 264 R HN 0.138 nan 8.270 nan 0.000 0.440 265 Q N 0.095 119.759 119.800 -0.228 0.000 2.083 265 Q HA -0.125 4.214 4.340 -0.001 0.000 0.198 265 Q C 2.150 178.163 176.000 0.022 0.000 0.969 265 Q CA 1.019 56.722 55.803 -0.167 0.000 0.838 265 Q CB -0.147 28.424 28.738 -0.280 0.000 0.900 265 Q HN 0.289 nan 8.270 nan 0.000 0.436 266 I N 1.265 121.883 120.570 0.081 0.000 2.118 266 I HA -0.291 3.879 4.170 -0.001 0.000 0.241 266 I C 2.379 178.540 176.117 0.073 0.000 1.070 266 I CA 1.444 62.829 61.300 0.142 0.000 1.327 266 I CB -0.480 37.600 38.000 0.133 0.000 1.034 266 I HN 0.046 nan 8.210 nan 0.000 0.405 267 K N 0.612 121.035 120.400 0.038 0.000 2.044 267 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 267 K C 1.363 177.974 176.600 0.017 0.000 1.049 267 K CA 1.571 57.873 56.287 0.025 0.000 0.927 267 K CB -0.478 32.030 32.500 0.014 0.000 0.713 267 K HN 0.363 nan 8.250 nan 0.000 0.443 268 N N 0.055 118.758 118.700 0.005 0.000 2.878 268 N HA -0.002 4.737 4.740 -0.001 0.000 0.282 268 N C -0.026 175.490 175.510 0.009 0.000 1.284 268 N CA -0.115 52.935 53.050 -0.000 0.000 1.053 268 N CB 0.115 38.591 38.487 -0.019 0.000 1.382 268 N HN 0.039 nan 8.380 nan 0.000 0.529 269 L N -0.588 120.648 121.223 0.021 0.000 2.953 269 L HA 0.440 4.779 4.340 -0.001 0.000 0.258 269 L C -0.308 176.572 176.870 0.017 0.000 1.100 269 L CA 0.488 55.343 54.840 0.024 0.000 0.971 269 L CB 0.575 42.662 42.059 0.047 0.000 1.474 269 L HN 0.066 nan 8.230 nan 0.000 0.540 270 E N 0.000 120.211 120.200 0.019 0.000 2.725 270 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 270 E CA 0.000 56.408 56.400 0.013 0.000 0.976 270 E CB 0.000 29.707 29.700 0.012 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440