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 3k55_1_L DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.281 176.300 -0.031 0.000 2.045 7 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 7 D CB 0.000 40.802 40.800 0.003 0.000 0.688 8 T N 0.459 115.007 114.554 -0.009 0.000 2.985 8 T HA 0.197 4.547 4.350 0.001 0.000 0.254 8 T C -0.808 173.915 174.700 0.038 0.000 1.021 8 T CA 0.633 62.731 62.100 -0.003 0.000 0.957 8 T CB -0.147 68.735 68.868 0.024 0.000 1.047 8 T HN 0.329 nan 8.240 nan 0.000 0.511 9 D N 1.712 122.141 120.400 0.049 0.000 2.210 9 D HA 0.454 5.094 4.640 0.001 0.000 0.249 9 D C 0.036 176.357 176.300 0.035 0.000 1.078 9 D CA -0.491 53.577 54.000 0.113 0.000 0.875 9 D CB 0.822 41.690 40.800 0.112 0.000 1.175 9 D HN 0.313 nan 8.370 nan 0.000 0.440 10 L N 0.707 121.934 121.223 0.006 0.000 2.397 10 L HA 0.481 4.822 4.340 0.001 0.000 0.266 10 L C 0.566 177.378 176.870 -0.096 0.000 1.040 10 L CA -1.223 53.539 54.840 -0.131 0.000 0.800 10 L CB 0.829 42.695 42.059 -0.322 0.000 1.324 10 L HN 0.270 nan 8.230 nan 0.000 0.469 11 K N 1.812 122.163 120.400 -0.082 0.000 2.530 11 K HA 0.482 4.802 4.320 0.001 0.000 0.230 11 K C -1.318 175.237 176.600 -0.074 0.000 1.002 11 K CA -0.457 55.801 56.287 -0.048 0.000 1.014 11 K CB 0.969 33.475 32.500 0.009 0.000 1.286 11 K HN 0.225 nan 8.250 nan 0.000 0.480 12 L N 1.147 122.284 121.223 -0.142 0.000 2.454 12 L HA 0.460 4.800 4.340 0.001 0.000 0.256 12 L C -0.034 176.771 176.870 -0.108 0.000 1.136 12 L CA -0.796 53.946 54.840 -0.162 0.000 0.804 12 L CB 0.946 42.858 42.059 -0.244 0.000 1.181 12 L HN 0.156 nan 8.230 nan 0.000 0.469 13 V N 0.180 120.012 119.914 -0.137 0.000 2.567 13 V HA 0.376 4.497 4.120 0.001 0.000 0.298 13 V C -0.399 175.597 176.094 -0.164 0.000 1.047 13 V CA -0.499 61.732 62.300 -0.115 0.000 0.880 13 V CB 1.777 33.561 31.823 -0.065 0.000 1.009 13 V HN 0.795 nan 8.190 nan 0.000 0.429 14 S N 4.103 119.732 115.700 -0.118 0.000 2.617 14 S HA 0.693 5.163 4.470 0.001 0.000 0.283 14 S C -0.726 173.862 174.600 -0.019 0.000 1.189 14 S CA -0.241 57.900 58.200 -0.099 0.000 1.036 14 S CB 0.918 64.092 63.200 -0.043 0.000 1.014 14 S HN 0.951 nan 8.310 nan 0.000 0.522 15 H N 2.756 121.741 119.070 -0.141 0.000 3.267 15 H HA 0.161 4.717 4.556 0.001 0.000 0.319 15 H C -1.132 174.195 175.328 -0.002 0.000 1.191 15 H CA -0.711 55.296 56.048 -0.068 0.000 1.562 15 H CB 0.385 30.142 29.762 -0.008 0.000 2.076 15 H HN 0.696 nan 8.280 nan 0.000 0.429 16 N N 3.910 122.619 118.700 0.015 0.000 2.434 16 N HA -0.042 4.698 4.740 0.001 0.000 0.268 16 N C 0.914 176.249 175.510 -0.291 0.000 1.256 16 N CA 0.510 53.471 53.050 -0.147 0.000 0.914 16 N CB 1.146 39.554 38.487 -0.132 0.000 1.088 16 N HN 0.490 nan 8.380 nan 0.000 0.478 17 V N 2.790 122.537 119.914 -0.278 0.000 3.483 17 V HA 0.208 4.328 4.120 0.001 0.000 0.301 17 V C 0.501 176.543 176.094 -0.086 0.000 1.389 17 V CA -0.438 61.688 62.300 -0.291 0.000 1.101 17 V CB -1.726 29.956 31.823 -0.235 0.000 0.971 17 V HN 0.688 nan 8.190 nan 0.000 0.434 18 Y N 1.645 121.815 120.300 -0.216 0.000 3.108 18 Y HA -0.273 4.278 4.550 0.001 0.000 0.208 18 Y C 0.413 176.213 175.900 -0.167 0.000 1.245 18 Y CA 0.622 58.622 58.100 -0.167 0.000 1.171 18 Y CB -1.261 37.124 38.460 -0.126 0.000 1.331 18 Y HN 0.512 nan 8.280 nan 0.000 0.534 19 M N 2.860 122.286 119.600 -0.291 0.000 3.028 19 M HA 0.261 4.741 4.480 0.001 0.000 0.296 19 M C -0.031 176.148 176.300 -0.202 0.000 1.314 19 M CA -0.190 54.942 55.300 -0.280 0.000 1.383 19 M CB -0.003 32.459 32.600 -0.229 0.000 1.128 19 M HN 0.167 nan 8.290 nan 0.000 0.544 20 L N 0.786 121.791 121.223 -0.362 0.000 2.473 20 L HA 0.111 4.452 4.340 0.001 0.000 0.268 20 L C 1.261 178.109 176.870 -0.037 0.000 1.215 20 L CA -0.072 54.636 54.840 -0.221 0.000 0.823 20 L CB 0.632 42.264 42.059 -0.712 0.000 1.099 20 L HN 0.549 nan 8.230 nan 0.000 0.483 21 S N 0.259 116.010 115.700 0.086 0.000 2.737 21 S HA -0.073 4.398 4.470 0.001 0.000 0.315 21 S C 1.427 176.115 174.600 0.147 0.000 1.236 21 S CA 0.002 58.271 58.200 0.115 0.000 1.093 21 S CB 0.253 63.521 63.200 0.113 0.000 0.832 21 S HN 0.801 nan 8.310 nan 0.000 0.507 22 T N 2.860 117.456 114.554 0.070 0.000 2.977 22 T HA -0.078 4.272 4.350 0.001 0.000 0.271 22 T C 1.601 176.375 174.700 0.122 0.000 1.105 22 T CA 1.261 63.419 62.100 0.095 0.000 1.116 22 T CB -0.314 68.583 68.868 0.049 0.000 0.878 22 T HN 0.450 nan 8.240 nan 0.000 0.509 23 V N 0.861 120.831 119.914 0.093 0.000 2.323 23 V HA 0.024 4.144 4.120 0.001 0.000 0.244 23 V C 2.410 178.510 176.094 0.009 0.000 1.041 23 V CA 1.210 63.543 62.300 0.056 0.000 1.025 23 V CB -0.510 31.336 31.823 0.038 0.000 0.656 23 V HN 0.381 nan 8.190 nan 0.000 0.451 24 L N -1.785 119.425 121.223 -0.022 0.000 2.375 24 L HA 0.138 4.478 4.340 0.001 0.000 0.215 24 L C 0.123 176.710 176.870 -0.471 0.000 1.108 24 L CA 1.084 55.762 54.840 -0.270 0.000 0.830 24 L CB -0.297 41.529 42.059 -0.389 0.000 0.959 24 L HN 0.324 nan 8.230 nan 0.000 0.457 25 Y N -1.284 119.079 120.300 0.106 0.000 2.681 25 Y HA 0.343 4.893 4.550 0.001 0.000 0.347 25 Y C -1.973 174.098 175.900 0.285 0.000 1.029 25 Y CA -1.701 56.535 58.100 0.228 0.000 1.279 25 Y CB 0.884 39.419 38.460 0.125 0.000 1.096 25 Y HN -0.081 nan 8.280 nan 0.000 0.580 26 P HA 0.058 nan 4.420 nan 0.000 0.232 26 P C 0.104 177.510 177.300 0.177 0.000 1.170 26 P CA 0.698 63.923 63.100 0.207 0.000 0.824 26 P CB 0.626 32.398 31.700 0.119 0.000 0.896 27 N N -0.501 118.256 118.700 0.094 0.000 3.025 27 N HA 0.121 4.861 4.740 0.001 0.000 0.315 27 N C -0.697 174.622 175.510 -0.317 0.000 1.511 27 N CA -0.075 52.916 53.050 -0.098 0.000 1.097 27 N CB -0.554 37.826 38.487 -0.178 0.000 1.395 27 N HN 0.218 nan 8.380 nan 0.000 0.511 28 W N -0.894 120.434 121.300 0.047 0.000 2.499 28 W HA 0.295 4.956 4.660 0.001 0.000 0.362 28 W C 1.232 177.767 176.519 0.027 0.000 0.945 28 W CA -0.710 56.653 57.345 0.030 0.000 1.721 28 W CB 0.358 29.833 29.460 0.025 0.000 1.156 28 W HN 0.266 nan 8.180 nan 0.000 0.547 29 G N 1.576 110.492 108.800 0.193 0.000 2.341 29 G HA2 -0.427 3.534 3.960 0.001 0.000 0.292 29 G HA3 -0.427 3.534 3.960 0.001 0.000 0.292 29 G C 0.906 175.885 174.900 0.133 0.000 1.021 29 G CA 0.899 46.097 45.100 0.164 0.000 0.905 29 G HN 0.301 nan 8.290 nan 0.000 0.508 30 Q N -1.418 118.414 119.800 0.054 0.000 2.152 30 Q HA -0.132 4.208 4.340 0.001 0.000 0.206 30 Q C 2.131 178.052 176.000 -0.133 0.000 0.985 30 Q CA 2.316 58.058 55.803 -0.101 0.000 0.863 30 Q CB -0.273 28.296 28.738 -0.281 0.000 0.904 30 Q HN 0.797 nan 8.270 nan 0.000 0.422 31 Y N 0.463 120.793 120.300 0.051 0.000 2.109 31 Y HA -0.153 4.398 4.550 0.001 0.000 0.285 31 Y C 2.023 177.944 175.900 0.036 0.000 1.131 31 Y CA 1.222 59.341 58.100 0.032 0.000 1.121 31 Y CB -0.312 38.169 38.460 0.035 0.000 0.987 31 Y HN -0.014 nan 8.280 nan 0.000 0.495 32 K N -0.032 120.502 120.400 0.224 0.000 2.113 32 K HA -0.226 4.094 4.320 0.001 0.000 0.208 32 K C 2.157 178.821 176.600 0.107 0.000 1.047 32 K CA 1.705 58.078 56.287 0.144 0.000 0.928 32 K CB -0.248 32.328 32.500 0.126 0.000 0.716 32 K HN 0.287 nan 8.250 nan 0.000 0.446 33 R N 0.067 120.626 120.500 0.098 0.000 2.119 33 R HA 0.011 4.352 4.340 0.001 0.000 0.222 33 R C 2.366 178.701 176.300 0.059 0.000 1.088 33 R CA 0.862 57.011 56.100 0.082 0.000 0.984 33 R CB -0.172 30.183 30.300 0.092 0.000 0.884 33 R HN 0.180 nan 8.270 nan 0.000 0.447 34 A N 1.417 124.256 122.820 0.032 0.000 1.933 34 A HA -0.192 4.128 4.320 0.001 0.000 0.218 34 A C 1.419 179.018 177.584 0.025 0.000 1.175 34 A CA 1.720 53.757 52.037 -0.001 0.000 0.628 34 A CB -0.265 18.719 19.000 -0.027 0.000 0.814 34 A HN 0.149 nan 8.150 nan 0.000 0.444 35 D N -0.030 120.402 120.400 0.053 0.000 2.097 35 D HA -0.075 4.565 4.640 0.001 0.000 0.197 35 D C 1.946 178.269 176.300 0.039 0.000 0.984 35 D CA 0.854 54.882 54.000 0.047 0.000 0.826 35 D CB -0.403 40.433 40.800 0.059 0.000 0.973 35 D HN 0.409 nan 8.370 nan 0.000 0.460 36 L N 0.668 121.921 121.223 0.050 0.000 2.081 36 L HA -0.183 4.157 4.340 0.001 0.000 0.212 36 L C 2.462 179.365 176.870 0.055 0.000 1.080 36 L CA 0.774 55.642 54.840 0.047 0.000 0.754 36 L CB -0.254 41.842 42.059 0.062 0.000 0.893 36 L HN 0.082 nan 8.230 nan 0.000 0.433 37 I N -0.596 120.019 120.570 0.076 0.000 2.252 37 I HA -0.204 3.967 4.170 0.001 0.000 0.245 37 I C 2.578 178.692 176.117 -0.005 0.000 1.102 37 I CA 1.408 62.761 61.300 0.088 0.000 1.385 37 I CB -0.916 37.173 38.000 0.148 0.000 1.064 37 I HN 0.300 nan 8.210 nan 0.000 0.414 38 G N 0.095 108.902 108.800 0.011 0.000 2.462 38 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 38 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 38 G C 1.545 176.435 174.900 -0.017 0.000 1.121 38 G CA 0.469 45.572 45.100 0.005 0.000 0.758 38 G HN 0.458 nan 8.290 nan 0.000 0.559 39 Q N 0.258 120.045 119.800 -0.020 0.000 2.376 39 Q HA 0.136 4.476 4.340 0.001 0.000 0.206 39 Q C 1.852 177.825 176.000 -0.046 0.000 0.921 39 Q CA 0.233 56.020 55.803 -0.027 0.000 0.911 39 Q CB 0.295 29.022 28.738 -0.018 0.000 1.032 39 Q HN 0.505 nan 8.270 nan 0.000 0.510 40 S N -0.330 115.330 115.700 -0.067 0.000 2.589 40 S HA -0.009 4.461 4.470 0.001 0.000 0.256 40 S C 0.994 175.531 174.600 -0.105 0.000 1.383 40 S CA 0.168 58.323 58.200 -0.075 0.000 0.983 40 S CB 0.958 64.077 63.200 -0.135 0.000 0.908 40 S HN 0.107 nan 8.310 nan 0.000 0.572 41 S N 0.641 116.319 115.700 -0.036 0.000 2.441 41 S HA 0.039 4.510 4.470 0.001 0.000 0.224 41 S C 1.593 176.183 174.600 -0.016 0.000 1.043 41 S CA 0.751 58.941 58.200 -0.015 0.000 0.948 41 S CB -0.731 62.486 63.200 0.029 0.000 0.810 41 S HN 0.895 nan 8.310 nan 0.000 0.504 42 Y N 1.228 121.528 120.300 0.001 0.000 2.274 42 Y HA 0.025 4.575 4.550 0.001 0.000 0.290 42 Y C 1.947 177.853 175.900 0.010 0.000 1.145 42 Y CA 0.627 58.719 58.100 -0.014 0.000 1.203 42 Y CB -0.521 37.904 38.460 -0.058 0.000 0.984 42 Y HN 0.177 nan 8.280 nan 0.000 0.533 43 I N 1.016 121.190 120.570 -0.659 0.000 2.614 43 I HA -0.065 4.106 4.170 0.001 0.000 0.258 43 I C 0.560 176.681 176.117 0.006 0.000 1.189 43 I CA 0.372 61.440 61.300 -0.388 0.000 1.462 43 I CB -0.497 37.233 38.000 -0.450 0.000 1.092 43 I HN 0.119 nan 8.210 nan 0.000 0.442 44 K N 1.380 121.779 120.400 -0.002 0.000 2.154 44 K HA 0.203 4.524 4.320 0.001 0.000 0.264 44 K C 0.291 176.941 176.600 0.083 0.000 1.008 44 K CA -0.305 56.015 56.287 0.056 0.000 0.937 44 K CB 0.357 32.856 32.500 -0.001 0.000 1.002 44 K HN 0.052 nan 8.250 nan 0.000 0.469 45 N N 1.277 120.011 118.700 0.056 0.000 2.776 45 N HA -0.168 4.573 4.740 0.001 0.000 0.249 45 N C -1.033 174.535 175.510 0.097 0.000 1.111 45 N CA 0.693 53.770 53.050 0.044 0.000 0.711 45 N CB -1.343 37.162 38.487 0.029 0.000 1.065 45 N HN 0.653 nan 8.380 nan 0.000 0.556 46 N N 0.078 118.899 118.700 0.202 0.000 2.741 46 N HA 0.336 5.077 4.740 0.001 0.000 0.310 46 N C 0.638 176.328 175.510 0.300 0.000 1.295 46 N CA -0.418 52.761 53.050 0.214 0.000 0.893 46 N CB 0.917 39.514 38.487 0.183 0.000 1.247 46 N HN -0.116 nan 8.380 nan 0.000 0.596 47 D N -0.330 120.201 120.400 0.218 0.000 2.463 47 D HA 0.184 4.824 4.640 0.001 0.000 0.237 47 D C -0.081 176.358 176.300 0.232 0.000 1.013 47 D CA 0.850 55.000 54.000 0.250 0.000 0.910 47 D CB 1.014 41.856 40.800 0.070 0.000 1.080 47 D HN 0.091 nan 8.370 nan 0.000 0.498 48 V N 1.076 121.014 119.914 0.040 0.000 2.888 48 V HA 0.419 4.540 4.120 0.001 0.000 0.309 48 V C -0.581 175.370 176.094 -0.238 0.000 1.114 48 V CA -0.853 61.398 62.300 -0.081 0.000 0.940 48 V CB 3.087 34.833 31.823 -0.129 0.000 1.021 48 V HN -0.265 nan 8.190 nan 0.000 0.426 49 V N 5.072 124.758 119.914 -0.380 0.000 2.540 49 V HA 0.554 4.675 4.120 0.001 0.000 0.302 49 V C -0.438 175.384 176.094 -0.454 0.000 1.035 49 V CA -0.452 61.549 62.300 -0.499 0.000 0.873 49 V CB 2.003 33.370 31.823 -0.759 0.000 0.992 49 V HN 0.688 nan 8.190 nan 0.000 0.428 50 I N 4.822 125.144 120.570 -0.413 0.000 2.354 50 I HA 0.465 4.635 4.170 0.001 0.000 0.292 50 I C -0.829 175.060 176.117 -0.379 0.000 0.989 50 I CA -0.179 60.959 61.300 -0.271 0.000 1.188 50 I CB 1.251 39.186 38.000 -0.109 0.000 1.342 50 I HN 0.396 nan 8.210 nan 0.000 0.457 51 F N 4.557 124.496 119.950 -0.020 0.000 2.432 51 F HA 0.494 5.021 4.527 0.001 0.000 0.329 51 F C 0.487 176.233 175.800 -0.090 0.000 1.076 51 F CA -0.491 57.475 58.000 -0.057 0.000 1.018 51 F CB 1.145 40.099 39.000 -0.077 0.000 1.201 51 F HN 0.408 nan 8.300 nan 0.000 0.489 52 N N -0.011 118.714 118.700 0.042 0.000 2.509 52 N HA 0.211 4.952 4.740 0.001 0.000 0.280 52 N C -0.856 174.445 175.510 -0.348 0.000 1.306 52 N CA -0.723 52.230 53.050 -0.161 0.000 0.782 52 N CB 1.673 40.000 38.487 -0.268 0.000 1.493 52 N HN 0.595 nan 8.380 nan 0.000 0.498 53 E N -0.255 119.594 120.200 -0.585 0.000 2.257 53 E HA -0.240 4.111 4.350 0.001 0.000 0.224 53 E C -0.668 175.385 176.600 -0.911 0.000 1.286 53 E CA 0.329 56.119 56.400 -1.018 0.000 0.716 53 E CB -0.990 28.476 29.700 -0.389 0.000 1.159 53 E HN 0.515 nan 8.360 nan 0.000 0.367 54 A N 0.390 122.775 122.820 -0.726 0.000 3.157 54 A HA 0.386 4.706 4.320 0.001 0.000 0.276 54 A C 0.525 177.906 177.584 -0.339 0.000 1.524 54 A CA -0.402 51.383 52.037 -0.420 0.000 1.236 54 A CB -0.311 18.533 19.000 -0.261 0.000 1.173 54 A HN 0.223 nan 8.150 nan 0.000 0.595 55 F N 0.135 120.042 119.950 -0.071 0.000 2.147 55 F HA 0.042 4.569 4.527 0.001 0.000 0.291 55 F C 1.184 176.954 175.800 -0.050 0.000 1.093 55 F CA 0.378 58.351 58.000 -0.046 0.000 1.263 55 F CB -0.526 38.441 39.000 -0.056 0.000 1.036 55 F HN 0.490 nan 8.300 nan 0.000 0.481 56 D N 0.662 121.120 120.400 0.097 0.000 2.450 56 D HA -0.030 4.610 4.640 0.001 0.000 0.247 56 D C 1.109 177.412 176.300 0.006 0.000 1.162 56 D CA 0.168 54.183 54.000 0.025 0.000 0.879 56 D CB 0.459 41.215 40.800 -0.072 0.000 1.163 56 D HN -0.045 nan 8.370 nan 0.000 0.472 57 N N 3.195 121.919 118.700 0.041 0.000 2.069 57 N HA -0.137 4.603 4.740 0.001 0.000 0.191 57 N C 1.821 177.360 175.510 0.048 0.000 1.031 57 N CA 1.307 54.384 53.050 0.045 0.000 0.852 57 N CB -0.763 37.759 38.487 0.059 0.000 1.018 57 N HN 0.593 nan 8.380 nan 0.000 0.423 58 G N 0.836 109.688 108.800 0.088 0.000 2.552 58 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 58 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 58 G C 1.672 176.671 174.900 0.166 0.000 1.240 58 G CA 1.740 46.962 45.100 0.203 0.000 0.796 58 G HN 0.475 nan 8.290 nan 0.000 0.568 59 A N 0.215 122.982 122.820 -0.088 0.000 1.940 59 A HA -0.036 4.285 4.320 0.001 0.000 0.219 59 A C 2.660 180.174 177.584 -0.116 0.000 1.176 59 A CA 2.336 54.259 52.037 -0.189 0.000 0.631 59 A CB -0.801 17.915 19.000 -0.474 0.000 0.814 59 A HN 0.342 nan 8.150 nan 0.000 0.446 60 S N -0.511 115.122 115.700 -0.112 0.000 2.368 60 S HA -0.241 4.230 4.470 0.001 0.000 0.226 60 S C 1.813 176.354 174.600 -0.099 0.000 1.044 60 S CA 1.960 60.087 58.200 -0.122 0.000 1.062 60 S CB -0.441 62.720 63.200 -0.066 0.000 0.931 60 S HN 0.714 nan 8.310 nan 0.000 0.440 61 D N 0.291 120.671 120.400 -0.033 0.000 2.097 61 D HA -0.062 4.578 4.640 0.001 0.000 0.197 61 D C 2.016 178.306 176.300 -0.016 0.000 0.984 61 D CA 1.061 55.051 54.000 -0.017 0.000 0.826 61 D CB -0.166 40.644 40.800 0.017 0.000 0.973 61 D HN 0.095 nan 8.370 nan 0.000 0.460 62 K N 0.154 120.570 120.400 0.025 0.000 2.059 62 K HA -0.169 4.151 4.320 0.001 0.000 0.212 62 K C 1.934 178.522 176.600 -0.019 0.000 1.050 62 K CA 0.995 57.307 56.287 0.041 0.000 0.927 62 K CB -0.781 31.800 32.500 0.136 0.000 0.714 62 K HN 0.159 nan 8.250 nan 0.000 0.447 63 L N 0.574 121.745 121.223 -0.087 0.000 1.961 63 L HA -0.058 4.282 4.340 0.001 0.000 0.209 63 L C 2.015 178.789 176.870 -0.160 0.000 1.075 63 L CA 1.707 56.445 54.840 -0.171 0.000 0.749 63 L CB -0.853 40.996 42.059 -0.349 0.000 0.890 63 L HN 0.298 nan 8.230 nan 0.000 0.433 64 L N -0.678 120.434 121.223 -0.185 0.000 2.137 64 L HA -0.290 4.051 4.340 0.001 0.000 0.213 64 L C 2.710 179.565 176.870 -0.025 0.000 1.085 64 L CA 1.574 56.357 54.840 -0.095 0.000 0.760 64 L CB -0.820 41.193 42.059 -0.077 0.000 0.893 64 L HN 0.481 nan 8.230 nan 0.000 0.434 65 S N 0.006 115.689 115.700 -0.028 0.000 2.345 65 S HA -0.136 4.334 4.470 0.001 0.000 0.219 65 S C 1.762 176.366 174.600 0.008 0.000 1.031 65 S CA 1.375 59.570 58.200 -0.008 0.000 0.984 65 S CB -0.136 63.060 63.200 -0.007 0.000 0.874 65 S HN 0.455 nan 8.310 nan 0.000 0.451 66 N N 1.569 120.273 118.700 0.007 0.000 2.091 66 N HA -0.118 4.622 4.740 0.001 0.000 0.193 66 N C 1.535 177.075 175.510 0.050 0.000 1.021 66 N CA 1.763 54.825 53.050 0.021 0.000 0.862 66 N CB -0.868 37.629 38.487 0.016 0.000 1.018 66 N HN 0.551 nan 8.380 nan 0.000 0.429 67 V N -1.740 118.226 119.914 0.086 0.000 3.499 67 V HA 0.239 4.359 4.120 0.001 0.000 0.308 67 V C 1.676 177.889 176.094 0.199 0.000 1.319 67 V CA 0.298 62.711 62.300 0.188 0.000 1.194 67 V CB -0.467 31.517 31.823 0.267 0.000 1.072 67 V HN 0.069 nan 8.190 nan 0.000 0.426 68 K N 0.765 121.222 120.400 0.095 0.000 2.155 68 K HA -0.035 4.285 4.320 0.001 0.000 0.203 68 K C 2.119 178.738 176.600 0.030 0.000 1.052 68 K CA 0.973 57.297 56.287 0.062 0.000 0.948 68 K CB -0.007 32.499 32.500 0.011 0.000 0.728 68 K HN 0.475 nan 8.250 nan 0.000 0.448 69 K N 0.536 120.942 120.400 0.010 0.000 2.009 69 K HA -0.229 4.092 4.320 0.001 0.000 0.210 69 K C 2.063 178.616 176.600 -0.077 0.000 1.049 69 K CA 1.869 58.136 56.287 -0.034 0.000 0.929 69 K CB -0.051 32.428 32.500 -0.034 0.000 0.714 69 K HN 0.316 nan 8.250 nan 0.000 0.440 70 E N -0.464 119.666 120.200 -0.117 0.000 2.190 70 E HA -0.073 4.278 4.350 0.001 0.000 0.191 70 E C -0.265 176.037 176.600 -0.498 0.000 0.978 70 E CA 0.376 56.566 56.400 -0.351 0.000 0.839 70 E CB 0.348 29.746 29.700 -0.503 0.000 0.787 70 E HN 0.232 nan 8.360 nan 0.000 0.473 71 Y N -0.251 120.071 120.300 0.037 0.000 2.837 71 Y HA 0.314 4.864 4.550 0.001 0.000 0.356 71 Y C -2.130 173.816 175.900 0.076 0.000 1.035 71 Y CA -2.476 55.672 58.100 0.080 0.000 1.165 71 Y CB 1.253 39.764 38.460 0.085 0.000 1.147 71 Y HN 0.103 nan 8.280 nan 0.000 0.628 72 P HA -0.158 nan 4.420 nan 0.000 0.217 72 P C -0.460 176.770 177.300 -0.116 0.000 1.150 72 P CA 1.462 64.520 63.100 -0.070 0.000 0.832 72 P CB 0.112 31.649 31.700 -0.273 0.000 0.787 73 Y N 0.388 120.719 120.300 0.052 0.000 2.452 73 Y HA 0.271 4.821 4.550 0.001 0.000 0.348 73 Y C 1.112 177.032 175.900 0.034 0.000 0.985 73 Y CA -0.257 57.862 58.100 0.032 0.000 1.214 73 Y CB 0.005 38.487 38.460 0.036 0.000 1.136 73 Y HN 0.001 nan 8.280 nan 0.000 0.523 74 Q N 1.110 120.963 119.800 0.087 0.000 2.496 74 Q HA 0.598 4.939 4.340 0.001 0.000 0.286 74 Q C -0.492 175.483 176.000 -0.042 0.000 1.103 74 Q CA -1.252 54.577 55.803 0.042 0.000 0.813 74 Q CB 2.384 31.135 28.738 0.021 0.000 1.444 74 Q HN 0.671 nan 8.270 nan 0.000 0.443 75 T N -2.513 111.995 114.554 -0.076 0.000 2.949 75 T HA 0.677 5.028 4.350 0.001 0.000 0.287 75 T C -2.514 171.988 174.700 -0.331 0.000 1.034 75 T CA -2.027 59.908 62.100 -0.275 0.000 1.018 75 T CB 1.292 70.058 68.868 -0.171 0.000 1.135 75 T HN 0.187 nan 8.240 nan 0.000 0.532 76 P HA 0.339 nan 4.420 nan 0.000 0.275 76 P C -0.709 176.620 177.300 0.050 0.000 1.270 76 P CA -0.713 62.178 63.100 -0.350 0.000 0.791 76 P CB 0.240 31.596 31.700 -0.573 0.000 1.089 77 V N 1.563 121.587 119.914 0.184 0.000 2.488 77 V HA 0.043 4.163 4.120 0.001 0.000 0.277 77 V C 0.609 176.959 176.094 0.427 0.000 1.046 77 V CA -0.544 61.915 62.300 0.264 0.000 0.986 77 V CB 0.360 32.270 31.823 0.145 0.000 0.989 77 V HN 0.394 nan 8.190 nan 0.000 0.475 78 L N 6.103 127.560 121.223 0.390 0.000 2.653 78 L HA 0.283 4.623 4.340 0.001 0.000 0.288 78 L C 1.281 178.228 176.870 0.129 0.000 1.243 78 L CA 1.760 56.701 54.840 0.169 0.000 0.906 78 L CB -0.290 41.777 42.059 0.013 0.000 1.154 78 L HN 1.041 nan 8.230 nan 0.000 0.498 79 G N 3.368 112.206 108.800 0.063 0.000 2.166 79 G HA2 -0.397 3.563 3.960 0.001 0.000 0.260 79 G HA3 -0.397 3.563 3.960 0.001 0.000 0.260 79 G C 1.213 176.245 174.900 0.220 0.000 0.986 79 G CA 0.867 46.055 45.100 0.147 0.000 0.683 79 G HN 0.903 nan 8.290 nan 0.000 0.527 80 R N 0.422 121.095 120.500 0.289 0.000 2.057 80 R HA 0.312 4.652 4.340 0.001 0.000 0.224 80 R C 1.614 178.088 176.300 0.289 0.000 1.136 80 R CA 1.786 58.029 56.100 0.239 0.000 0.968 80 R CB -0.001 30.423 30.300 0.206 0.000 0.863 80 R HN 0.863 nan 8.270 nan 0.000 0.433 81 S N -1.986 113.929 115.700 0.360 0.000 2.671 81 S HA 0.165 4.635 4.470 0.001 0.000 0.277 81 S C -0.163 174.585 174.600 0.248 0.000 1.165 81 S CA -0.972 57.414 58.200 0.310 0.000 0.822 81 S CB 1.764 65.080 63.200 0.193 0.000 1.150 81 S HN 0.255 nan 8.310 nan 0.000 0.479 82 Q N 0.637 120.465 119.800 0.046 0.000 2.360 82 Q HA 0.235 4.576 4.340 0.001 0.000 0.202 82 Q C -0.118 175.967 176.000 0.143 0.000 0.915 82 Q CA 0.095 55.856 55.803 -0.069 0.000 0.943 82 Q CB 0.229 28.796 28.738 -0.285 0.000 1.064 82 Q HN 0.666 nan 8.270 nan 0.000 0.511 83 S N -0.194 115.592 115.700 0.142 0.000 2.562 83 S HA 0.514 4.984 4.470 0.001 0.000 0.275 83 S C 1.036 175.618 174.600 -0.029 0.000 1.281 83 S CA -0.039 58.199 58.200 0.062 0.000 1.045 83 S CB 1.459 64.674 63.200 0.027 0.000 0.962 83 S HN 0.487 nan 8.310 nan 0.000 0.503 84 G N 0.748 109.499 108.800 -0.081 0.000 2.176 84 G HA2 -0.234 3.727 3.960 0.001 0.000 0.253 84 G HA3 -0.234 3.727 3.960 0.001 0.000 0.253 84 G C -0.380 174.323 174.900 -0.329 0.000 0.979 84 G CA -0.347 44.613 45.100 -0.233 0.000 0.641 84 G HN 0.650 nan 8.290 nan 0.000 0.530 85 W N 0.721 122.016 121.300 -0.010 0.000 2.433 85 W HA 0.632 5.292 4.660 0.001 0.000 0.315 85 W C 0.711 177.234 176.519 0.006 0.000 1.087 85 W CA -0.778 56.565 57.345 -0.004 0.000 1.205 85 W CB 1.160 30.596 29.460 -0.040 0.000 1.288 85 W HN -0.081 nan 8.180 nan 0.000 0.504 86 D N 1.368 121.947 120.400 0.298 0.000 2.263 86 D HA -0.092 4.548 4.640 0.001 0.000 0.208 86 D C 0.247 176.652 176.300 0.175 0.000 0.971 86 D CA 1.460 55.580 54.000 0.200 0.000 0.867 86 D CB 0.355 41.275 40.800 0.199 0.000 0.929 86 D HN 0.242 nan 8.370 nan 0.000 0.492 87 K N -1.335 119.182 120.400 0.194 0.000 2.589 87 K HA 0.247 4.567 4.320 0.001 0.000 0.265 87 K C -1.709 174.889 176.600 -0.003 0.000 0.935 87 K CA -0.421 55.925 56.287 0.097 0.000 0.850 87 K CB 1.851 34.425 32.500 0.124 0.000 1.372 87 K HN -0.293 nan 8.250 nan 0.000 0.420 88 T N 3.048 117.545 114.554 -0.095 0.000 2.963 88 T HA 0.237 4.588 4.350 0.001 0.000 0.328 88 T C -1.097 173.468 174.700 -0.224 0.000 1.048 88 T CA -0.799 61.150 62.100 -0.252 0.000 1.033 88 T CB 0.598 69.249 68.868 -0.362 0.000 1.010 88 T HN 0.581 nan 8.240 nan 0.000 0.469 89 E N 1.894 121.938 120.200 -0.259 0.000 2.299 89 E HA 0.808 5.158 4.350 0.001 0.000 0.260 89 E C 0.431 176.701 176.600 -0.551 0.000 0.944 89 E CA -1.291 54.950 56.400 -0.265 0.000 0.815 89 E CB 1.744 31.389 29.700 -0.091 0.000 1.252 89 E HN 0.695 nan 8.360 nan 0.000 0.418 90 G N 0.435 108.933 108.800 -0.503 0.000 2.660 90 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 90 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 90 G C -0.292 174.469 174.900 -0.231 0.000 1.345 90 G CA -0.193 44.580 45.100 -0.545 0.000 0.877 90 G HN 0.477 nan 8.290 nan 0.000 0.549 91 S N 0.530 116.145 115.700 -0.141 0.000 3.811 91 S HA 0.298 4.768 4.470 0.001 0.000 0.205 91 S C 0.191 174.761 174.600 -0.050 0.000 1.445 91 S CA 0.093 58.259 58.200 -0.055 0.000 1.097 91 S CB -0.407 62.783 63.200 -0.016 0.000 1.350 91 S HN 0.734 nan 8.310 nan 0.000 0.471 92 Y N 2.401 122.601 120.300 -0.167 0.000 2.620 92 Y HA 0.227 4.778 4.550 0.001 0.000 0.330 92 Y C 0.434 176.280 175.900 -0.089 0.000 1.186 92 Y CA 0.345 58.356 58.100 -0.148 0.000 1.467 92 Y CB 0.341 38.695 38.460 -0.176 0.000 1.262 92 Y HN 0.278 nan 8.280 nan 0.000 0.550 93 S N 3.387 118.690 115.700 -0.662 0.000 2.513 93 S HA 0.392 4.863 4.470 0.001 0.000 0.299 93 S C 0.267 174.467 174.600 -0.666 0.000 1.087 93 S CA -0.537 57.386 58.200 -0.461 0.000 1.012 93 S CB 1.716 64.768 63.200 -0.247 0.000 1.044 93 S HN 0.820 nan 8.310 nan 0.000 0.485 94 S N 1.551 117.084 115.700 -0.279 0.000 2.458 94 S HA -0.002 4.469 4.470 0.001 0.000 0.223 94 S C 1.652 176.186 174.600 -0.109 0.000 1.019 94 S CA 1.034 59.152 58.200 -0.136 0.000 0.937 94 S CB -0.035 63.191 63.200 0.044 0.000 0.788 94 S HN 0.938 nan 8.310 nan 0.000 0.511 95 T N 0.892 115.383 114.554 -0.105 0.000 3.235 95 T HA 0.284 4.634 4.350 0.001 0.000 0.251 95 T C 0.394 175.038 174.700 -0.093 0.000 1.060 95 T CA -0.350 61.704 62.100 -0.077 0.000 0.949 95 T CB -0.791 68.043 68.868 -0.056 0.000 1.020 95 T HN 0.132 nan 8.240 nan 0.000 0.564 96 V N -1.808 118.029 119.914 -0.127 0.000 2.973 96 V HA 0.895 5.015 4.120 0.001 0.000 0.314 96 V C 1.706 177.736 176.094 -0.107 0.000 1.066 96 V CA -0.670 61.556 62.300 -0.122 0.000 1.021 96 V CB 0.548 32.284 31.823 -0.144 0.000 1.076 96 V HN 0.193 nan 8.190 nan 0.000 0.462 97 A N 1.180 123.934 122.820 -0.110 0.000 1.841 97 A HA 0.048 4.369 4.320 0.001 0.000 0.214 97 A C 1.179 178.705 177.584 -0.096 0.000 1.195 97 A CA 1.824 53.799 52.037 -0.104 0.000 0.611 97 A CB -0.449 18.472 19.000 -0.131 0.000 0.835 97 A HN 1.002 nan 8.150 nan 0.000 0.443 98 E N -0.769 119.358 120.200 -0.122 0.000 2.339 98 E HA 0.450 4.800 4.350 0.001 0.000 0.262 98 E C -0.970 175.608 176.600 -0.038 0.000 0.934 98 E CA -0.381 55.955 56.400 -0.107 0.000 0.802 98 E CB 1.290 30.822 29.700 -0.281 0.000 1.275 98 E HN 0.491 nan 8.360 nan 0.000 0.427 99 D N -0.320 120.132 120.400 0.087 0.000 2.469 99 D HA 0.296 4.937 4.640 0.001 0.000 0.278 99 D C 1.034 177.494 176.300 0.266 0.000 1.231 99 D CA -0.301 53.788 54.000 0.148 0.000 1.075 99 D CB 0.077 40.991 40.800 0.190 0.000 1.121 99 D HN 0.459 nan 8.370 nan 0.000 0.571 100 G N -2.409 106.529 108.800 0.230 0.000 2.712 100 G HA2 0.273 4.233 3.960 0.001 0.000 0.212 100 G HA3 0.273 4.233 3.960 0.001 0.000 0.212 100 G C 1.226 176.323 174.900 0.328 0.000 1.142 100 G CA 0.026 45.280 45.100 0.258 0.000 0.789 100 G HN 1.067 nan 8.290 nan 0.000 0.535 101 G N -0.953 107.975 108.800 0.213 0.000 2.258 101 G HA2 -0.209 3.751 3.960 0.001 0.000 0.274 101 G HA3 -0.209 3.751 3.960 0.001 0.000 0.274 101 G C 0.053 174.879 174.900 -0.124 0.000 1.021 101 G CA 0.488 45.432 45.100 -0.259 0.000 0.798 101 G HN 0.767 nan 8.290 nan 0.000 0.507 102 V N -0.163 119.784 119.914 0.056 0.000 2.495 102 V HA 0.896 5.016 4.120 0.001 0.000 0.298 102 V C 0.387 176.581 176.094 0.167 0.000 1.031 102 V CA -0.049 62.316 62.300 0.109 0.000 0.871 102 V CB 1.629 33.535 31.823 0.138 0.000 0.988 102 V HN 1.312 nan 8.190 nan 0.000 0.432 103 A N 5.381 128.317 122.820 0.194 0.000 2.572 103 A HA 0.935 5.255 4.320 0.001 0.000 0.295 103 A C -1.338 176.373 177.584 0.211 0.000 1.072 103 A CA -0.543 51.628 52.037 0.223 0.000 0.691 103 A CB 1.587 20.698 19.000 0.184 0.000 1.291 103 A HN 0.699 nan 8.150 nan 0.000 0.404 104 I N 1.645 122.315 120.570 0.167 0.000 2.436 104 I HA 0.521 4.692 4.170 0.001 0.000 0.289 104 I C -0.096 176.071 176.117 0.084 0.000 1.010 104 I CA -1.002 60.352 61.300 0.091 0.000 1.098 104 I CB 1.983 40.026 38.000 0.072 0.000 1.266 104 I HN 0.627 nan 8.210 nan 0.000 0.434 105 V N 2.373 122.314 119.914 0.046 0.000 2.975 105 V HA 0.887 5.008 4.120 0.001 0.000 0.318 105 V C -0.297 175.833 176.094 0.060 0.000 1.077 105 V CA -0.385 61.960 62.300 0.074 0.000 1.000 105 V CB 1.874 33.754 31.823 0.095 0.000 1.066 105 V HN 0.774 nan 8.190 nan 0.000 0.452 106 S N 0.475 116.310 115.700 0.225 0.000 2.535 106 S HA 0.420 4.890 4.470 0.001 0.000 0.272 106 S C 0.172 175.028 174.600 0.426 0.000 1.149 106 S CA -0.195 58.179 58.200 0.289 0.000 0.888 106 S CB 2.056 65.352 63.200 0.161 0.000 1.110 106 S HN 1.071 nan 8.310 nan 0.000 0.463 107 K N 2.316 122.972 120.400 0.427 0.000 2.103 107 K HA 0.119 4.439 4.320 0.001 0.000 0.204 107 K C -0.298 176.280 176.600 -0.036 0.000 1.052 107 K CA 1.201 57.583 56.287 0.158 0.000 0.945 107 K CB -0.072 32.458 32.500 0.050 0.000 0.722 107 K HN 0.663 nan 8.250 nan 0.000 0.443 108 Y N 0.454 120.683 120.300 -0.118 0.000 2.488 108 Y HA 0.328 4.878 4.550 0.001 0.000 0.325 108 Y C -2.116 173.313 175.900 -0.785 0.000 1.204 108 Y CA -3.382 54.498 58.100 -0.368 0.000 1.229 108 Y CB 0.734 39.065 38.460 -0.216 0.000 1.274 108 Y HN -0.059 nan 8.280 nan 0.000 0.493 109 P HA 0.040 nan 4.420 nan 0.000 0.265 109 P C -0.696 176.411 177.300 -0.322 0.000 1.193 109 P CA 0.415 62.896 63.100 -1.031 0.000 0.765 109 P CB 0.393 31.823 31.700 -0.450 0.000 0.823 110 I N 4.045 124.571 120.570 -0.072 0.000 2.291 110 I HA 0.127 4.297 4.170 0.001 0.000 0.292 110 I C 1.451 177.586 176.117 0.030 0.000 1.064 110 I CA -0.069 61.234 61.300 0.005 0.000 1.269 110 I CB 0.526 38.569 38.000 0.072 0.000 1.418 110 I HN 0.310 nan 8.210 nan 0.000 0.485 111 K N 4.039 124.439 120.400 0.000 0.000 2.296 111 K HA 0.057 4.378 4.320 0.001 0.000 0.200 111 K C 0.469 177.115 176.600 0.076 0.000 1.048 111 K CA 0.766 57.074 56.287 0.035 0.000 0.966 111 K CB 0.360 32.872 32.500 0.020 0.000 0.754 111 K HN 0.556 nan 8.250 nan 0.000 0.466 112 E N 0.939 121.190 120.200 0.085 0.000 2.335 112 E HA 0.119 4.469 4.350 0.001 0.000 0.280 112 E C -1.853 174.850 176.600 0.171 0.000 0.918 112 E CA -0.723 55.775 56.400 0.164 0.000 0.765 112 E CB 1.360 31.217 29.700 0.261 0.000 1.218 112 E HN -0.040 nan 8.360 nan 0.000 0.425 113 K N 4.777 125.320 120.400 0.239 0.000 2.471 113 K HA 0.610 4.931 4.320 0.001 0.000 0.252 113 K C -0.838 176.074 176.600 0.519 0.000 0.938 113 K CA -0.762 55.726 56.287 0.335 0.000 0.796 113 K CB 1.582 34.217 32.500 0.225 0.000 1.161 113 K HN 0.349 nan 8.250 nan 0.000 0.425 114 I N 2.901 123.795 120.570 0.539 0.000 2.619 114 I HA 0.167 4.338 4.170 0.001 0.000 0.292 114 I C -0.538 175.528 176.117 -0.085 0.000 1.100 114 I CA -0.959 60.537 61.300 0.327 0.000 1.043 114 I CB 2.561 40.806 38.000 0.409 0.000 1.239 114 I HN 0.747 nan 8.210 nan 0.000 0.420 115 Q N 5.148 124.596 119.800 -0.587 0.000 2.241 115 Q HA 0.563 4.903 4.340 0.001 0.000 0.262 115 Q C -1.151 174.408 176.000 -0.735 0.000 1.014 115 Q CA -0.744 54.483 55.803 -0.961 0.000 0.885 115 Q CB 2.848 30.594 28.738 -1.654 0.000 1.311 115 Q HN 0.570 nan 8.270 nan 0.000 0.461 116 H N 0.801 119.262 119.070 -1.015 0.000 3.017 116 H HA 0.335 4.891 4.556 0.001 0.000 0.340 116 H C -1.877 172.951 175.328 -0.834 0.000 1.014 116 H CA -0.468 54.987 56.048 -0.988 0.000 1.341 116 H CB 1.802 30.518 29.762 -1.743 0.000 1.739 116 H HN 0.554 nan 8.280 nan 0.000 0.506 117 V N 6.525 126.129 119.914 -0.518 0.000 2.432 117 V HA 0.148 4.268 4.120 0.001 0.000 0.275 117 V C 0.268 176.291 176.094 -0.118 0.000 1.043 117 V CA -0.506 61.605 62.300 -0.316 0.000 0.925 117 V CB 0.268 31.982 31.823 -0.181 0.000 0.985 117 V HN 0.459 nan 8.190 nan 0.000 0.466 118 F N 3.905 123.929 119.950 0.124 0.000 2.602 118 F HA 0.116 4.644 4.527 0.001 0.000 0.367 118 F C 1.570 177.420 175.800 0.083 0.000 1.126 118 F CA 0.014 58.117 58.000 0.172 0.000 1.321 118 F CB 0.250 39.324 39.000 0.122 0.000 1.094 118 F HN 0.500 nan 8.300 nan 0.000 0.594 119 K N 0.710 121.296 120.400 0.309 0.000 2.116 119 K HA 0.019 4.339 4.320 0.001 0.000 0.203 119 K C 0.443 177.117 176.600 0.124 0.000 1.052 119 K CA 0.785 57.165 56.287 0.156 0.000 0.952 119 K CB -0.028 32.553 32.500 0.135 0.000 0.729 119 K HN 0.501 nan 8.250 nan 0.000 0.446 120 S N 0.367 116.145 115.700 0.130 0.000 2.585 120 S HA 0.545 5.015 4.470 0.001 0.000 0.277 120 S C 0.069 174.717 174.600 0.081 0.000 1.241 120 S CA -0.852 57.391 58.200 0.072 0.000 1.041 120 S CB 1.889 65.098 63.200 0.014 0.000 0.987 120 S HN 0.340 nan 8.310 nan 0.000 0.512 121 G N -0.000 108.841 108.800 0.068 0.000 2.760 121 G HA2 0.468 4.429 3.960 0.001 0.000 0.296 121 G HA3 0.468 4.429 3.960 0.001 0.000 0.296 121 G C -1.031 173.914 174.900 0.075 0.000 1.427 121 G CA -0.506 44.635 45.100 0.068 0.000 1.109 121 G HN 0.859 nan 8.290 nan 0.000 0.553 122 c N 1.488 120.135 118.600 0.078 0.000 2.382 122 c HA 0.819 5.389 4.570 0.001 0.000 0.363 122 c C 1.582 175.726 174.090 0.091 0.000 1.213 122 c CA 0.567 56.956 56.329 0.100 0.000 2.363 122 c CB 0.160 42.736 42.510 0.110 0.000 2.397 122 c HN 1.148 nan 8.230 nan 0.000 0.573 123 G N 2.281 111.139 108.800 0.097 0.000 2.583 123 G HA2 0.186 4.147 3.960 0.001 0.000 0.230 123 G HA3 0.186 4.147 3.960 0.001 0.000 0.230 123 G C 0.320 175.380 174.900 0.266 0.000 1.249 123 G CA 0.821 46.011 45.100 0.150 0.000 0.857 123 G HN 1.114 nan 8.290 nan 0.000 0.569 124 F N -0.581 119.361 119.950 -0.013 0.000 2.574 124 F HA -0.279 4.248 4.527 0.001 0.000 0.630 124 F C 1.721 177.499 175.800 -0.037 0.000 0.496 124 F CA 2.221 60.210 58.000 -0.018 0.000 0.836 124 F CB -0.740 38.257 39.000 -0.005 0.000 1.679 124 F HN 0.551 nan 8.300 nan 0.000 0.260 125 D N -0.361 120.129 120.400 0.150 0.000 2.367 125 D HA 0.041 4.681 4.640 0.001 0.000 0.207 125 D C 1.664 177.980 176.300 0.026 0.000 1.034 125 D CA 1.044 55.079 54.000 0.059 0.000 0.861 125 D CB -0.201 40.632 40.800 0.056 0.000 0.943 125 D HN 0.511 nan 8.370 nan 0.000 0.515 126 N N -0.070 118.648 118.700 0.030 0.000 2.325 126 N HA -0.105 4.635 4.740 0.001 0.000 0.182 126 N C 0.246 175.742 175.510 -0.023 0.000 1.088 126 N CA 0.162 53.224 53.050 0.019 0.000 0.879 126 N CB 0.046 38.556 38.487 0.038 0.000 0.983 126 N HN -0.149 nan 8.380 nan 0.000 0.471 127 D N 1.284 121.651 120.400 -0.056 0.000 2.982 127 D HA 0.080 4.720 4.640 0.001 0.000 0.238 127 D C -0.663 175.571 176.300 -0.110 0.000 1.168 127 D CA 0.049 53.990 54.000 -0.098 0.000 0.947 127 D CB -0.568 40.141 40.800 -0.151 0.000 1.147 127 D HN 0.407 nan 8.370 nan 0.000 0.450 128 S N -0.408 115.241 115.700 -0.085 0.000 2.615 128 S HA 0.288 4.758 4.470 0.001 0.000 0.268 128 S C -0.515 174.048 174.600 -0.062 0.000 1.146 128 S CA -1.062 57.086 58.200 -0.086 0.000 0.818 128 S CB 0.656 63.800 63.200 -0.094 0.000 1.111 128 S HN -0.029 nan 8.310 nan 0.000 0.465 129 N N 1.204 119.866 118.700 -0.062 0.000 2.758 129 N HA 0.268 5.008 4.740 0.001 0.000 0.293 129 N C -0.685 174.811 175.510 -0.023 0.000 1.273 129 N CA -0.153 52.850 53.050 -0.079 0.000 1.022 129 N CB 0.060 38.462 38.487 -0.142 0.000 1.334 129 N HN 0.481 nan 8.380 nan 0.000 0.519 130 K N -0.059 120.371 120.400 0.050 0.000 2.414 130 K HA 0.355 4.675 4.320 0.001 0.000 0.272 130 K C 0.895 177.459 176.600 -0.061 0.000 0.993 130 K CA 0.136 56.488 56.287 0.108 0.000 0.964 130 K CB 0.647 33.265 32.500 0.196 0.000 0.925 130 K HN 0.338 nan 8.250 nan 0.000 0.487 131 G N 1.448 110.044 108.800 -0.339 0.000 2.441 131 G HA2 0.342 4.302 3.960 0.001 0.000 0.225 131 G HA3 0.342 4.302 3.960 0.001 0.000 0.225 131 G C -1.839 172.692 174.900 -0.614 0.000 1.200 131 G CA -0.780 43.530 45.100 -1.318 0.000 0.947 131 G HN 0.540 nan 8.290 nan 0.000 0.484 132 F N -0.918 118.680 119.950 -0.587 0.000 2.613 132 F HA 0.864 5.392 4.527 0.001 0.000 0.314 132 F C -0.895 174.772 175.800 -0.222 0.000 1.075 132 F CA -1.524 56.317 58.000 -0.266 0.000 0.945 132 F CB 1.895 40.777 39.000 -0.196 0.000 1.310 132 F HN 0.408 nan 8.300 nan 0.000 0.467 133 V N 2.694 122.661 119.914 0.088 0.000 2.417 133 V HA 0.343 4.463 4.120 0.001 0.000 0.291 133 V C -1.260 174.997 176.094 0.271 0.000 1.024 133 V CA -0.759 61.586 62.300 0.075 0.000 0.861 133 V CB 1.323 33.268 31.823 0.204 0.000 0.985 133 V HN 0.841 nan 8.190 nan 0.000 0.436 134 Y N 4.150 124.537 120.300 0.146 0.000 2.360 134 Y HA 0.715 5.265 4.550 0.001 0.000 0.337 134 Y C 0.187 176.253 175.900 0.277 0.000 1.039 134 Y CA -0.424 57.827 58.100 0.253 0.000 1.109 134 Y CB 1.920 40.580 38.460 0.333 0.000 1.201 134 Y HN 0.733 nan 8.280 nan 0.000 0.458 135 T N 3.905 118.095 114.554 -0.606 0.000 2.921 135 T HA 0.340 4.690 4.350 0.001 0.000 0.297 135 T C -1.304 172.970 174.700 -0.711 0.000 1.013 135 T CA -1.151 60.641 62.100 -0.514 0.000 0.990 135 T CB 1.437 70.217 68.868 -0.147 0.000 1.023 135 T HN 0.760 nan 8.240 nan 0.000 0.447 136 K N 4.109 124.222 120.400 -0.479 0.000 2.234 136 K HA 0.577 4.898 4.320 0.001 0.000 0.277 136 K C -0.970 175.492 176.600 -0.230 0.000 1.038 136 K CA -0.797 55.301 56.287 -0.315 0.000 0.888 136 K CB 0.525 33.026 32.500 0.001 0.000 1.091 136 K HN 0.689 nan 8.250 nan 0.000 0.467 137 I N 3.114 123.518 120.570 -0.276 0.000 2.530 137 I HA 0.204 4.374 4.170 0.001 0.000 0.297 137 I C -0.411 175.600 176.117 -0.178 0.000 1.011 137 I CA -0.835 60.355 61.300 -0.184 0.000 1.107 137 I CB 2.069 39.974 38.000 -0.159 0.000 1.285 137 I HN 0.666 nan 8.210 nan 0.000 0.436 138 E N 6.722 126.846 120.200 -0.127 0.000 2.073 138 E HA 0.256 4.607 4.350 0.001 0.000 0.269 138 E C -0.907 175.653 176.600 -0.067 0.000 0.917 138 E CA -0.706 55.639 56.400 -0.092 0.000 0.757 138 E CB 1.030 30.698 29.700 -0.053 0.000 1.111 138 E HN 0.441 nan 8.360 nan 0.000 0.410 139 K N 4.528 124.847 120.400 -0.135 0.000 2.358 139 K HA 0.256 4.577 4.320 0.001 0.000 0.260 139 K C -0.668 175.889 176.600 -0.072 0.000 0.956 139 K CA -0.387 55.779 56.287 -0.201 0.000 0.834 139 K CB 0.483 32.575 32.500 -0.681 0.000 1.102 139 K HN 0.712 nan 8.250 nan 0.000 0.431 140 N N 3.573 122.301 118.700 0.048 0.000 2.725 140 N HA -0.266 4.475 4.740 0.001 0.000 0.251 140 N C 0.513 176.032 175.510 0.014 0.000 1.031 140 N CA 0.453 53.528 53.050 0.041 0.000 0.720 140 N CB -0.873 37.630 38.487 0.027 0.000 0.930 140 N HN 1.100 nan 8.380 nan 0.000 0.543 141 G N -0.925 107.883 108.800 0.013 0.000 2.347 141 G HA2 -0.389 3.571 3.960 0.001 0.000 0.247 141 G HA3 -0.389 3.571 3.960 0.001 0.000 0.247 141 G C 0.170 175.071 174.900 0.002 0.000 1.037 141 G CA 0.961 46.067 45.100 0.010 0.000 0.622 141 G HN 0.457 nan 8.290 nan 0.000 0.521 142 K N 0.743 121.137 120.400 -0.009 0.000 2.118 142 K HA 0.441 4.762 4.320 0.001 0.000 0.264 142 K C -0.066 176.517 176.600 -0.029 0.000 1.000 142 K CA -0.508 55.775 56.287 -0.007 0.000 0.929 142 K CB 0.743 33.241 32.500 -0.004 0.000 1.021 142 K HN 0.325 nan 8.250 nan 0.000 0.463 143 N N 0.464 119.159 118.700 -0.009 0.000 2.456 143 N HA 0.315 5.056 4.740 0.001 0.000 0.288 143 N C -1.412 174.051 175.510 -0.079 0.000 1.059 143 N CA -0.485 52.527 53.050 -0.063 0.000 0.946 143 N CB 1.605 40.090 38.487 -0.003 0.000 1.150 143 N HN 0.087 nan 8.380 nan 0.000 0.479 144 V N 2.821 122.596 119.914 -0.232 0.000 3.040 144 V HA 0.436 4.556 4.120 0.001 0.000 0.312 144 V C -1.424 174.448 176.094 -0.369 0.000 1.115 144 V CA -0.537 61.695 62.300 -0.113 0.000 0.998 144 V CB 2.079 33.903 31.823 0.003 0.000 1.042 144 V HN 0.735 nan 8.190 nan 0.000 0.433 145 H N 3.259 122.404 119.070 0.125 0.000 2.667 145 H HA 0.638 5.194 4.556 0.001 0.000 0.353 145 H C -1.394 174.027 175.328 0.155 0.000 1.072 145 H CA -0.527 55.578 56.048 0.095 0.000 1.214 145 H CB 2.112 31.994 29.762 0.199 0.000 1.600 145 H HN 0.441 nan 8.280 nan 0.000 0.527 146 V N 5.111 125.096 119.914 0.119 0.000 2.531 146 V HA 0.335 4.455 4.120 0.001 0.000 0.301 146 V C 0.063 176.239 176.094 0.137 0.000 1.034 146 V CA -0.567 61.813 62.300 0.133 0.000 0.865 146 V CB 2.144 33.970 31.823 0.005 0.000 0.995 146 V HN 0.600 nan 8.190 nan 0.000 0.424 147 I N 3.896 124.590 120.570 0.207 0.000 2.382 147 I HA 0.584 4.754 4.170 0.001 0.000 0.286 147 I C 0.722 176.947 176.117 0.179 0.000 1.002 147 I CA -0.261 61.177 61.300 0.229 0.000 1.135 147 I CB 1.824 39.952 38.000 0.213 0.000 1.288 147 I HN 0.731 nan 8.210 nan 0.000 0.448 148 G N 3.212 112.121 108.800 0.182 0.000 2.389 148 G HA2 0.606 4.566 3.960 0.001 0.000 0.317 148 G HA3 0.606 4.566 3.960 0.001 0.000 0.317 148 G C -0.723 174.305 174.900 0.213 0.000 1.137 148 G CA -0.218 44.978 45.100 0.160 0.000 0.870 148 G HN 0.477 nan 8.290 nan 0.000 0.496 149 T N -1.081 113.606 114.554 0.221 0.000 2.853 149 T HA 0.509 4.859 4.350 0.001 0.000 0.311 149 T C -1.698 173.206 174.700 0.340 0.000 1.307 149 T CA -0.729 61.548 62.100 0.296 0.000 1.019 149 T CB 1.637 70.716 68.868 0.352 0.000 1.264 149 T HN 0.697 nan 8.240 nan 0.000 0.497 150 H N 2.551 121.774 119.070 0.255 0.000 3.108 150 H HA 0.417 4.973 4.556 0.001 0.000 0.301 150 H C 0.280 175.793 175.328 0.308 0.000 1.139 150 H CA -0.588 55.596 56.048 0.227 0.000 1.552 150 H CB 0.897 30.756 29.762 0.162 0.000 1.663 150 H HN 0.915 nan 8.280 nan 0.000 0.517 151 T N 1.035 115.711 114.554 0.203 0.000 2.689 151 T HA -0.013 4.337 4.350 0.001 0.000 0.308 151 T C 0.665 175.302 174.700 -0.105 0.000 1.021 151 T CA -0.758 61.372 62.100 0.051 0.000 0.973 151 T CB 0.912 69.759 68.868 -0.035 0.000 1.113 151 T HN 0.575 nan 8.240 nan 0.000 0.522 152 Q N 0.765 120.494 119.800 -0.118 0.000 2.269 152 Q HA 0.179 4.520 4.340 0.001 0.000 0.300 152 Q C -0.406 175.551 176.000 -0.072 0.000 1.070 152 Q CA 0.445 56.194 55.803 -0.089 0.000 0.957 152 Q CB -0.153 28.533 28.738 -0.087 0.000 1.131 152 Q HN 0.690 nan 8.270 nan 0.000 0.377 153 S N 3.597 119.260 115.700 -0.062 0.000 2.617 153 S HA 0.152 4.623 4.470 0.001 0.000 0.269 153 S C -0.621 173.959 174.600 -0.034 0.000 1.292 153 S CA -0.727 57.453 58.200 -0.032 0.000 1.010 153 S CB 0.586 63.786 63.200 -0.001 0.000 0.944 153 S HN 0.666 nan 8.310 nan 0.000 0.536 154 E N 1.981 122.147 120.200 -0.057 0.000 2.292 154 E HA 0.096 4.447 4.350 0.001 0.000 0.265 154 E C -0.828 175.739 176.600 -0.055 0.000 1.093 154 E CA 0.093 56.458 56.400 -0.058 0.000 0.922 154 E CB 0.300 29.947 29.700 -0.088 0.000 1.001 154 E HN 0.295 nan 8.360 nan 0.000 0.444 155 D N 1.225 121.604 120.400 -0.036 0.000 2.481 155 D HA 0.178 4.819 4.640 0.001 0.000 0.244 155 D C 0.427 176.689 176.300 -0.063 0.000 1.057 155 D CA -0.594 53.376 54.000 -0.051 0.000 0.848 155 D CB 1.852 42.635 40.800 -0.028 0.000 1.388 155 D HN 0.130 nan 8.370 nan 0.000 0.475 156 S N 2.236 117.877 115.700 -0.099 0.000 2.356 156 S HA -0.137 4.333 4.470 0.001 0.000 0.223 156 S C 1.797 176.341 174.600 -0.094 0.000 1.032 156 S CA 0.704 58.851 58.200 -0.089 0.000 1.005 156 S CB 0.028 63.167 63.200 -0.102 0.000 0.867 156 S HN 0.480 nan 8.310 nan 0.000 0.449 157 R N 0.891 121.302 120.500 -0.148 0.000 2.096 157 R HA -0.044 4.297 4.340 0.001 0.000 0.240 157 R C 1.113 177.388 176.300 -0.042 0.000 1.139 157 R CA 0.470 56.514 56.100 -0.094 0.000 0.952 157 R CB -1.779 28.476 30.300 -0.075 0.000 0.854 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 c N 1.674 120.258 118.600 -0.026 0.000 2.563 158 c HA 0.133 4.703 4.570 0.001 0.000 0.411 158 c C 1.555 175.626 174.090 -0.032 0.000 1.386 158 c CA -0.787 55.536 56.329 -0.010 0.000 1.703 158 c CB -0.622 41.909 42.510 0.035 0.000 2.596 158 c HN 0.475 nan 8.230 nan 0.000 0.605 159 G N 3.103 111.841 108.800 -0.103 0.000 2.287 159 G HA2 0.380 4.340 3.960 0.001 0.000 0.235 159 G HA3 0.380 4.340 3.960 0.001 0.000 0.235 159 G C 0.384 175.285 174.900 0.002 0.000 1.258 159 G CA 0.139 45.173 45.100 -0.110 0.000 0.884 159 G HN 1.379 nan 8.290 nan 0.000 0.518 160 A N 1.584 124.408 122.820 0.007 0.000 2.540 160 A HA 0.513 4.833 4.320 0.001 0.000 0.264 160 A C 1.702 179.323 177.584 0.061 0.000 1.080 160 A CA 1.194 53.247 52.037 0.027 0.000 0.776 160 A CB -0.544 18.464 19.000 0.015 0.000 1.011 160 A HN 2.616 nan 8.150 nan 0.000 0.514 161 G N 1.752 110.590 108.800 0.063 0.000 2.213 161 G HA2 -0.256 3.704 3.960 0.001 0.000 0.226 161 G HA3 -0.256 3.704 3.960 0.001 0.000 0.226 161 G C 0.784 175.728 174.900 0.073 0.000 0.992 161 G CA 0.837 45.972 45.100 0.057 0.000 0.632 161 G HN 0.907 nan 8.290 nan 0.000 0.511 162 H N 1.082 120.141 119.070 -0.018 0.000 2.462 162 H HA 0.115 4.672 4.556 0.001 0.000 0.292 162 H C 2.262 177.572 175.328 -0.030 0.000 1.049 162 H CA 1.894 57.930 56.048 -0.021 0.000 1.334 162 H CB 0.130 29.884 29.762 -0.014 0.000 1.404 162 H HN 0.513 nan 8.280 nan 0.000 0.544 163 D N -0.380 120.055 120.400 0.059 0.000 2.117 163 D HA -0.148 4.492 4.640 0.001 0.000 0.197 163 D C 2.156 178.430 176.300 -0.044 0.000 0.987 163 D CA 1.020 55.022 54.000 0.003 0.000 0.829 163 D CB -0.142 40.656 40.800 -0.002 0.000 0.961 163 D HN 0.295 nan 8.370 nan 0.000 0.460 164 R N 0.748 121.221 120.500 -0.045 0.000 2.062 164 R HA -0.016 4.324 4.340 0.001 0.000 0.229 164 R C 1.932 178.169 176.300 -0.106 0.000 1.128 164 R CA 1.000 57.060 56.100 -0.066 0.000 0.960 164 R CB 0.108 30.381 30.300 -0.045 0.000 0.855 164 R HN 0.030 nan 8.270 nan 0.000 0.432 165 K N 0.220 120.538 120.400 -0.137 0.000 2.063 165 K HA -0.134 4.187 4.320 0.001 0.000 0.208 165 K C 2.075 178.553 176.600 -0.203 0.000 1.048 165 K CA 1.645 57.818 56.287 -0.190 0.000 0.928 165 K CB -0.103 32.226 32.500 -0.285 0.000 0.713 165 K HN 0.266 nan 8.250 nan 0.000 0.442 166 I N 0.429 120.873 120.570 -0.211 0.000 2.286 166 I HA -0.233 3.937 4.170 0.001 0.000 0.245 166 I C 2.410 178.414 176.117 -0.188 0.000 1.104 166 I CA 0.943 62.138 61.300 -0.176 0.000 1.397 166 I CB -0.176 37.753 38.000 -0.118 0.000 1.072 166 I HN 0.150 nan 8.210 nan 0.000 0.417 167 R N 0.755 121.151 120.500 -0.172 0.000 2.103 167 R HA -0.206 4.135 4.340 0.001 0.000 0.242 167 R C 2.405 178.581 176.300 -0.206 0.000 1.142 167 R CA 1.666 57.647 56.100 -0.198 0.000 0.960 167 R CB -0.468 29.752 30.300 -0.133 0.000 0.858 167 R HN 0.381 nan 8.270 nan 0.000 0.439 168 A N 1.372 124.094 122.820 -0.164 0.000 1.877 168 A HA -0.204 4.116 4.320 0.001 0.000 0.216 168 A C 1.938 179.432 177.584 -0.150 0.000 1.186 168 A CA 1.439 53.387 52.037 -0.148 0.000 0.620 168 A CB -0.413 18.514 19.000 -0.122 0.000 0.822 168 A HN 0.337 nan 8.150 nan 0.000 0.443 169 E N -0.383 119.730 120.200 -0.145 0.000 2.085 169 E HA -0.276 4.075 4.350 0.001 0.000 0.194 169 E C 2.285 178.803 176.600 -0.137 0.000 0.994 169 E CA 1.586 57.917 56.400 -0.113 0.000 0.801 169 E CB -0.274 29.371 29.700 -0.092 0.000 0.743 169 E HN 0.746 nan 8.360 nan 0.000 0.453 170 Q N -0.068 119.568 119.800 -0.274 0.000 2.124 170 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 170 Q C 2.234 178.037 176.000 -0.327 0.000 0.977 170 Q CA 1.336 56.821 55.803 -0.529 0.000 0.850 170 Q CB -0.047 27.982 28.738 -1.181 0.000 0.901 170 Q HN 0.353 nan 8.270 nan 0.000 0.429 171 M N 0.138 119.586 119.600 -0.253 0.000 2.156 171 M HA -0.133 4.348 4.480 0.001 0.000 0.264 171 M C 1.910 178.132 176.300 -0.129 0.000 1.067 171 M CA 1.354 56.551 55.300 -0.172 0.000 1.131 171 M CB -0.237 32.261 32.600 -0.172 0.000 1.368 171 M HN 0.021 nan 8.290 nan 0.000 0.416 172 K N 0.612 120.946 120.400 -0.109 0.000 2.103 172 K HA -0.174 4.147 4.320 0.001 0.000 0.207 172 K C 1.773 178.352 176.600 -0.034 0.000 1.048 172 K CA 1.343 57.587 56.287 -0.071 0.000 0.930 172 K CB -0.213 32.252 32.500 -0.058 0.000 0.716 172 K HN 0.420 nan 8.250 nan 0.000 0.444 173 E N 0.605 120.806 120.200 0.002 0.000 2.160 173 E HA -0.177 4.173 4.350 0.001 0.000 0.195 173 E C 1.976 178.557 176.600 -0.032 0.000 0.991 173 E CA 0.956 57.402 56.400 0.077 0.000 0.810 173 E CB -0.053 29.794 29.700 0.246 0.000 0.742 173 E HN 0.340 nan 8.360 nan 0.000 0.466 174 I N 0.754 121.222 120.570 -0.170 0.000 2.206 174 I HA -0.225 3.946 4.170 0.001 0.000 0.239 174 I C 2.696 178.684 176.117 -0.216 0.000 1.078 174 I CA 1.133 62.142 61.300 -0.485 0.000 1.367 174 I CB -0.439 37.245 38.000 -0.527 0.000 1.078 174 I HN 0.107 nan 8.210 nan 0.000 0.413 175 S N 0.059 115.675 115.700 -0.139 0.000 2.419 175 S HA -0.244 4.226 4.470 0.001 0.000 0.233 175 S C 1.593 176.167 174.600 -0.043 0.000 1.016 175 S CA 1.685 59.833 58.200 -0.087 0.000 0.974 175 S CB -0.438 62.708 63.200 -0.089 0.000 0.786 175 S HN 0.401 nan 8.310 nan 0.000 0.492 176 D N 0.837 121.227 120.400 -0.018 0.000 2.103 176 D HA -0.013 4.627 4.640 0.001 0.000 0.199 176 D C 1.539 177.861 176.300 0.036 0.000 0.978 176 D CA 0.816 54.823 54.000 0.012 0.000 0.829 176 D CB -0.476 40.347 40.800 0.039 0.000 0.981 176 D HN 0.414 nan 8.370 nan 0.000 0.464 177 F N 0.329 120.237 119.950 -0.071 0.000 2.192 177 F HA -0.194 4.333 4.527 0.001 0.000 0.301 177 F C 1.849 177.587 175.800 -0.104 0.000 1.079 177 F CA 1.094 59.068 58.000 -0.043 0.000 1.303 177 F CB -0.037 38.978 39.000 0.025 0.000 1.024 177 F HN -0.114 nan 8.300 nan 0.000 0.494 178 V N 0.505 120.391 119.914 -0.046 0.000 2.407 178 V HA -0.222 3.898 4.120 0.001 0.000 0.245 178 V C 2.291 178.289 176.094 -0.161 0.000 1.041 178 V CA 1.938 64.147 62.300 -0.152 0.000 1.040 178 V CB -0.571 31.199 31.823 -0.090 0.000 0.671 178 V HN 0.244 nan 8.190 nan 0.000 0.455 179 K N 0.537 120.885 120.400 -0.086 0.000 1.991 179 K HA -0.182 4.138 4.320 0.001 0.000 0.212 179 K C 2.088 178.626 176.600 -0.104 0.000 1.049 179 K CA 1.564 57.819 56.287 -0.053 0.000 0.932 179 K CB -0.272 32.206 32.500 -0.036 0.000 0.717 179 K HN 0.369 nan 8.250 nan 0.000 0.441 180 K N 0.824 121.139 120.400 -0.143 0.000 2.442 180 K HA -0.111 4.209 4.320 0.001 0.000 0.198 180 K C 1.759 178.214 176.600 -0.241 0.000 1.042 180 K CA 0.725 56.918 56.287 -0.156 0.000 0.958 180 K CB 0.071 32.498 32.500 -0.122 0.000 0.766 180 K HN -0.075 nan 8.250 nan 0.000 0.474 181 K N 1.043 121.224 120.400 -0.365 0.000 2.459 181 K HA -0.017 4.304 4.320 0.001 0.000 0.193 181 K C 0.046 176.508 176.600 -0.231 0.000 1.030 181 K CA 0.280 56.307 56.287 -0.433 0.000 1.026 181 K CB 0.044 32.100 32.500 -0.741 0.000 0.809 181 K HN -0.023 nan 8.250 nan 0.000 0.504 182 N N 0.750 119.362 118.700 -0.147 0.000 2.758 182 N HA -0.192 4.549 4.740 0.001 0.000 0.248 182 N C -1.183 174.303 175.510 -0.039 0.000 1.076 182 N CA 0.692 53.699 53.050 -0.072 0.000 0.696 182 N CB -1.294 37.154 38.487 -0.066 0.000 0.979 182 N HN 0.280 nan 8.380 nan 0.000 0.550 183 I N 0.840 121.401 120.570 -0.015 0.000 2.474 183 I HA 0.165 4.336 4.170 0.001 0.000 0.287 183 I C -1.561 174.614 176.117 0.096 0.000 1.048 183 I CA -1.469 59.828 61.300 -0.003 0.000 1.383 183 I CB 0.513 38.391 38.000 -0.204 0.000 1.412 183 I HN -0.069 nan 8.210 nan 0.000 0.531 184 P HA 0.047 nan 4.420 nan 0.000 0.264 184 P C 0.165 177.475 177.300 0.017 0.000 1.193 184 P CA -0.085 63.034 63.100 0.032 0.000 0.763 184 P CB 0.426 32.161 31.700 0.058 0.000 0.810 185 K N 1.964 122.296 120.400 -0.113 0.000 2.360 185 K HA -0.143 4.177 4.320 0.001 0.000 0.201 185 K C 1.000 177.562 176.600 -0.063 0.000 1.046 185 K CA 1.299 57.453 56.287 -0.220 0.000 0.940 185 K CB -0.161 32.200 32.500 -0.233 0.000 0.748 185 K HN 0.626 nan 8.250 nan 0.000 0.465 186 D N 0.585 120.985 120.400 0.000 0.000 2.342 186 D HA -0.027 4.614 4.640 0.001 0.000 0.221 186 D C -0.388 175.953 176.300 0.069 0.000 1.101 186 D CA 0.119 54.134 54.000 0.026 0.000 0.837 186 D CB 0.126 40.935 40.800 0.016 0.000 0.938 186 D HN 0.139 nan 8.370 nan 0.000 0.508 187 E N 0.146 120.419 120.200 0.121 0.000 2.199 187 E HA 0.318 4.669 4.350 0.001 0.000 0.269 187 E C -0.593 176.115 176.600 0.180 0.000 0.899 187 E CA -0.744 55.759 56.400 0.172 0.000 0.772 187 E CB 1.725 31.585 29.700 0.266 0.000 1.155 187 E HN -0.078 nan 8.360 nan 0.000 0.408 188 T N 1.352 115.990 114.554 0.141 0.000 2.907 188 T HA 0.194 4.544 4.350 0.001 0.000 0.298 188 T C -0.111 174.624 174.700 0.058 0.000 1.017 188 T CA -0.393 61.723 62.100 0.027 0.000 1.118 188 T CB 0.700 69.518 68.868 -0.083 0.000 0.948 188 T HN 0.101 nan 8.240 nan 0.000 0.531 189 V N 4.012 123.869 119.914 -0.095 0.000 2.349 189 V HA 0.306 4.427 4.120 0.001 0.000 0.284 189 V C -0.947 175.105 176.094 -0.071 0.000 1.014 189 V CA -0.920 61.358 62.300 -0.037 0.000 0.826 189 V CB 0.293 31.979 31.823 -0.229 0.000 1.009 189 V HN 0.795 nan 8.190 nan 0.000 0.431 190 Y N 5.044 125.393 120.300 0.081 0.000 2.299 190 Y HA 0.629 5.179 4.550 0.001 0.000 0.326 190 Y C 0.356 176.306 175.900 0.083 0.000 1.164 190 Y CA -0.360 57.783 58.100 0.071 0.000 1.234 190 Y CB 1.232 39.720 38.460 0.048 0.000 1.219 190 Y HN 0.428 nan 8.280 nan 0.000 0.497 191 I N 2.124 122.842 120.570 0.247 0.000 2.533 191 I HA 0.744 4.915 4.170 0.001 0.000 0.290 191 I C 0.049 176.283 176.117 0.195 0.000 1.056 191 I CA -0.493 60.921 61.300 0.189 0.000 1.057 191 I CB 2.185 40.269 38.000 0.140 0.000 1.240 191 I HN 0.753 nan 8.210 nan 0.000 0.423 192 G N 2.886 111.780 108.800 0.157 0.000 2.576 192 G HA2 0.767 4.727 3.960 0.001 0.000 0.290 192 G HA3 0.767 4.727 3.960 0.001 0.000 0.290 192 G C -0.945 174.033 174.900 0.130 0.000 1.442 192 G CA -0.157 45.017 45.100 0.124 0.000 0.792 192 G HN 1.067 nan 8.290 nan 0.000 0.491 193 G N -0.646 108.230 108.800 0.127 0.000 2.347 193 G HA2 0.415 4.375 3.960 0.001 0.000 0.341 193 G HA3 0.415 4.375 3.960 0.001 0.000 0.341 193 G C -1.440 173.564 174.900 0.173 0.000 1.287 193 G CA -0.017 45.158 45.100 0.124 0.000 0.984 193 G HN 1.040 nan 8.290 nan 0.000 0.526 194 D N 0.485 120.969 120.400 0.139 0.000 2.368 194 D HA 0.229 4.870 4.640 0.001 0.000 0.268 194 D C 1.565 178.059 176.300 0.323 0.000 1.298 194 D CA -0.041 54.072 54.000 0.188 0.000 0.938 194 D CB 0.277 41.100 40.800 0.038 0.000 1.101 194 D HN 0.384 nan 8.370 nan 0.000 0.509 195 L N 3.200 124.623 121.223 0.333 0.000 2.628 195 L HA 0.115 4.456 4.340 0.001 0.000 0.229 195 L C 0.682 177.675 176.870 0.205 0.000 1.137 195 L CA -0.351 54.649 54.840 0.267 0.000 0.909 195 L CB -0.427 41.780 42.059 0.248 0.000 1.137 195 L HN 0.416 nan 8.230 nan 0.000 0.470 196 N N 1.251 120.084 118.700 0.222 0.000 2.707 196 N HA -0.160 4.580 4.740 0.001 0.000 0.253 196 N C -0.794 174.788 175.510 0.120 0.000 0.998 196 N CA 0.523 53.654 53.050 0.135 0.000 0.751 196 N CB -0.867 37.663 38.487 0.073 0.000 0.920 196 N HN 0.090 nan 8.380 nan 0.000 0.539 197 V N 0.772 120.813 119.914 0.212 0.000 2.524 197 V HA 0.232 4.352 4.120 0.001 0.000 0.297 197 V C 0.349 176.647 176.094 0.340 0.000 1.035 197 V CA -1.078 61.337 62.300 0.192 0.000 0.867 197 V CB 2.128 34.007 31.823 0.092 0.000 1.004 197 V HN 0.198 nan 8.190 nan 0.000 0.426 198 N N 3.507 122.359 118.700 0.253 0.000 2.518 198 N HA 0.142 4.882 4.740 0.001 0.000 0.266 198 N C -0.096 175.602 175.510 0.313 0.000 1.196 198 N CA -0.015 53.195 53.050 0.268 0.000 0.947 198 N CB 1.026 39.605 38.487 0.153 0.000 1.098 198 N HN 0.711 nan 8.380 nan 0.000 0.450 199 K N 1.187 121.744 120.400 0.262 0.000 2.380 199 K HA 0.212 4.532 4.320 0.001 0.000 0.267 199 K C 0.596 177.080 176.600 -0.194 0.000 0.990 199 K CA 0.652 56.914 56.287 -0.042 0.000 0.946 199 K CB 0.124 32.486 32.500 -0.229 0.000 0.937 199 K HN 0.709 nan 8.250 nan 0.000 0.491 200 G N 1.947 110.463 108.800 -0.473 0.000 2.323 200 G HA2 -0.263 3.697 3.960 0.001 0.000 0.292 200 G HA3 -0.263 3.697 3.960 0.001 0.000 0.292 200 G C -0.012 174.835 174.900 -0.088 0.000 1.040 200 G CA 0.879 45.818 45.100 -0.269 0.000 0.942 200 G HN 0.809 nan 8.290 nan 0.000 0.506 201 T N -4.209 110.345 114.554 0.000 0.000 2.888 201 T HA 0.774 5.125 4.350 0.001 0.000 0.288 201 T C -1.060 173.687 174.700 0.079 0.000 1.063 201 T CA -0.946 61.184 62.100 0.050 0.000 1.010 201 T CB 2.626 71.540 68.868 0.076 0.000 1.214 201 T HN -0.129 nan 8.240 nan 0.000 0.533 202 P HA -0.041 nan 4.420 nan 0.000 0.215 202 P C 1.357 178.691 177.300 0.057 0.000 1.157 202 P CA 1.093 64.220 63.100 0.044 0.000 0.868 202 P CB 0.076 31.789 31.700 0.022 0.000 0.788 203 E N -1.393 118.841 120.200 0.057 0.000 2.153 203 E HA -0.210 4.140 4.350 0.001 0.000 0.194 203 E C 1.812 178.435 176.600 0.039 0.000 0.988 203 E CA 0.625 57.043 56.400 0.030 0.000 0.811 203 E CB -0.560 29.153 29.700 0.022 0.000 0.746 203 E HN 0.126 nan 8.360 nan 0.000 0.466 204 F N 1.674 121.598 119.950 -0.044 0.000 2.126 204 F HA -0.223 4.304 4.527 0.001 0.000 0.299 204 F C 1.948 177.690 175.800 -0.097 0.000 1.096 204 F CA 1.769 59.729 58.000 -0.067 0.000 1.255 204 F CB 0.069 39.051 39.000 -0.029 0.000 0.997 204 F HN -0.092 nan 8.300 nan 0.000 0.479 205 K N -0.177 120.334 120.400 0.185 0.000 2.103 205 K HA -0.192 4.128 4.320 0.001 0.000 0.207 205 K C 1.628 178.176 176.600 -0.086 0.000 1.048 205 K CA 1.665 57.994 56.287 0.070 0.000 0.930 205 K CB -0.356 32.187 32.500 0.071 0.000 0.716 205 K HN 0.278 nan 8.250 nan 0.000 0.444 206 D N 0.889 121.232 120.400 -0.094 0.000 2.097 206 D HA -0.154 4.486 4.640 0.001 0.000 0.197 206 D C 1.781 177.957 176.300 -0.206 0.000 0.984 206 D CA 0.984 54.908 54.000 -0.126 0.000 0.826 206 D CB -0.148 40.594 40.800 -0.097 0.000 0.973 206 D HN 0.139 nan 8.370 nan 0.000 0.460 207 M N 0.236 119.667 119.600 -0.282 0.000 2.106 207 M HA -0.189 4.292 4.480 0.001 0.000 0.259 207 M C 1.842 177.859 176.300 -0.471 0.000 1.068 207 M CA 1.377 56.451 55.300 -0.378 0.000 1.100 207 M CB -0.092 32.215 32.600 -0.489 0.000 1.351 207 M HN -0.005 nan 8.290 nan 0.000 0.404 208 L N 0.132 121.017 121.223 -0.564 0.000 2.042 208 L HA -0.264 4.076 4.340 0.001 0.000 0.210 208 L C 2.518 179.188 176.870 -0.332 0.000 1.076 208 L CA 1.689 56.209 54.840 -0.533 0.000 0.749 208 L CB -0.851 40.950 42.059 -0.431 0.000 0.893 208 L HN 0.406 nan 8.230 nan 0.000 0.432 209 K N -0.258 119.999 120.400 -0.238 0.000 2.001 209 K HA -0.108 4.213 4.320 0.001 0.000 0.208 209 K C 1.914 178.415 176.600 -0.164 0.000 1.048 209 K CA 1.225 57.411 56.287 -0.168 0.000 0.932 209 K CB -0.253 32.172 32.500 -0.124 0.000 0.715 209 K HN 0.266 nan 8.250 nan 0.000 0.437 210 N N 1.309 119.905 118.700 -0.174 0.000 2.149 210 N HA -0.140 4.600 4.740 0.001 0.000 0.188 210 N C 1.782 177.195 175.510 -0.162 0.000 1.019 210 N CA 1.085 54.042 53.050 -0.155 0.000 0.857 210 N CB -0.199 38.194 38.487 -0.157 0.000 0.997 210 N HN 0.145 nan 8.380 nan 0.000 0.426 211 L N -0.206 120.892 121.223 -0.209 0.000 2.341 211 L HA 0.014 4.354 4.340 0.001 0.000 0.214 211 L C 0.230 176.998 176.870 -0.171 0.000 1.115 211 L CA 0.167 54.890 54.840 -0.196 0.000 0.820 211 L CB -0.238 41.675 42.059 -0.245 0.000 0.944 211 L HN 0.199 nan 8.230 nan 0.000 0.452 212 N N -0.086 118.506 118.700 -0.181 0.000 2.783 212 N HA -0.155 4.585 4.740 0.001 0.000 0.247 212 N C -0.579 174.844 175.510 -0.146 0.000 1.089 212 N CA 0.785 53.752 53.050 -0.139 0.000 0.690 212 N CB -1.156 37.279 38.487 -0.087 0.000 0.991 212 N HN 0.220 nan 8.380 nan 0.000 0.552 213 V N -2.958 116.814 119.914 -0.237 0.000 3.103 213 V HA 0.720 4.840 4.120 0.001 0.000 0.318 213 V C 0.536 176.480 176.094 -0.250 0.000 1.114 213 V CA -1.058 61.102 62.300 -0.233 0.000 1.020 213 V CB 2.036 33.667 31.823 -0.321 0.000 1.085 213 V HN 0.262 nan 8.190 nan 0.000 0.446 214 N N 0.768 119.383 118.700 -0.140 0.000 2.466 214 N HA 0.395 5.136 4.740 0.001 0.000 0.294 214 N C -0.864 174.639 175.510 -0.012 0.000 1.129 214 N CA -0.664 52.336 53.050 -0.082 0.000 0.931 214 N CB 1.043 39.520 38.487 -0.015 0.000 1.193 214 N HN 0.897 nan 8.380 nan 0.000 0.500 215 D N 0.410 120.844 120.400 0.057 0.000 2.362 215 D HA 0.167 4.807 4.640 0.001 0.000 0.238 215 D C -0.333 176.103 176.300 0.226 0.000 1.212 215 D CA -0.128 54.029 54.000 0.261 0.000 0.902 215 D CB 0.835 41.836 40.800 0.335 0.000 1.180 215 D HN 0.221 nan 8.370 nan 0.000 0.445 216 V N -1.079 118.950 119.914 0.193 0.000 3.145 216 V HA 0.583 4.704 4.120 0.001 0.000 0.311 216 V C -0.276 175.688 176.094 -0.217 0.000 1.238 216 V CA -1.022 61.260 62.300 -0.031 0.000 1.066 216 V CB 1.108 32.861 31.823 -0.116 0.000 1.144 216 V HN 0.417 nan 8.190 nan 0.000 0.465 217 L N 1.057 122.151 121.223 -0.215 0.000 2.312 217 L HA 0.535 4.876 4.340 0.001 0.000 0.281 217 L C -1.037 175.658 176.870 -0.291 0.000 1.070 217 L CA -0.332 54.416 54.840 -0.154 0.000 0.805 217 L CB 1.059 43.097 42.059 -0.036 0.000 1.174 217 L HN 0.671 nan 8.230 nan 0.000 0.434 218 Y N 1.308 121.647 120.300 0.065 0.000 2.457 218 Y HA 0.730 5.280 4.550 0.001 0.000 0.333 218 Y C 0.324 176.255 175.900 0.051 0.000 1.119 218 Y CA -0.586 57.557 58.100 0.071 0.000 1.143 218 Y CB 2.004 40.516 38.460 0.085 0.000 1.230 218 Y HN 0.624 nan 8.280 nan 0.000 0.469 219 A N 0.800 123.737 122.820 0.195 0.000 2.594 219 A HA 0.828 5.148 4.320 0.001 0.000 0.291 219 A C 0.129 177.768 177.584 0.092 0.000 1.105 219 A CA -0.222 51.881 52.037 0.110 0.000 0.694 219 A CB 0.955 19.993 19.000 0.063 0.000 1.291 219 A HN 1.482 nan 8.150 nan 0.000 0.410 220 G N -0.156 108.677 108.800 0.055 0.000 2.539 220 G HA2 -0.080 3.881 3.960 0.001 0.000 0.256 220 G HA3 -0.080 3.881 3.960 0.001 0.000 0.256 220 G C 0.153 175.081 174.900 0.046 0.000 1.233 220 G CA 0.604 45.731 45.100 0.044 0.000 0.936 220 G HN 1.945 nan 8.290 nan 0.000 0.571 221 H N 1.886 120.930 119.070 -0.044 0.000 2.852 221 H HA 0.362 4.919 4.556 0.001 0.000 0.362 221 H C 1.735 177.023 175.328 -0.066 0.000 1.122 221 H CA 1.044 57.052 56.048 -0.066 0.000 1.419 221 H CB 0.573 30.272 29.762 -0.105 0.000 1.401 221 H HN 0.694 nan 8.280 nan 0.000 0.609 222 N N 0.875 119.479 118.700 -0.159 0.000 2.238 222 N HA 0.035 4.776 4.740 0.001 0.000 0.222 222 N C -1.382 174.143 175.510 0.024 0.000 1.133 222 N CA -0.037 52.993 53.050 -0.033 0.000 0.854 222 N CB 0.373 38.811 38.487 -0.082 0.000 1.041 222 N HN 0.384 nan 8.380 nan 0.000 0.510 223 S N -2.307 113.443 115.700 0.084 0.000 2.550 223 S HA 0.465 4.936 4.470 0.001 0.000 0.270 223 S C 0.322 174.821 174.600 -0.170 0.000 1.145 223 S CA -0.245 57.927 58.200 -0.046 0.000 0.852 223 S CB 1.375 64.624 63.200 0.081 0.000 1.119 223 S HN 0.159 nan 8.310 nan 0.000 0.465 224 T N -3.044 111.370 114.554 -0.233 0.000 2.971 224 T HA 0.225 4.575 4.350 0.001 0.000 0.252 224 T C -0.236 174.456 174.700 -0.013 0.000 1.022 224 T CA -0.097 61.884 62.100 -0.199 0.000 0.980 224 T CB -0.106 68.621 68.868 -0.234 0.000 1.044 224 T HN 0.669 nan 8.240 nan 0.000 0.501 225 W N 2.820 124.035 121.300 -0.141 0.000 2.391 225 W HA 0.622 5.283 4.660 0.001 0.000 0.312 225 W C -1.790 174.678 176.519 -0.086 0.000 1.003 225 W CA -1.202 56.079 57.345 -0.108 0.000 1.375 225 W CB 1.127 30.536 29.460 -0.085 0.000 1.253 225 W HN -0.016 nan 8.180 nan 0.000 0.416 226 D N 7.736 127.851 120.400 -0.475 0.000 2.408 226 D HA 0.316 4.956 4.640 0.001 0.000 0.261 226 D C -1.853 174.150 176.300 -0.495 0.000 1.190 226 D CA -2.321 51.444 54.000 -0.392 0.000 0.910 226 D CB 2.021 42.700 40.800 -0.201 0.000 1.097 226 D HN 0.065 nan 8.370 nan 0.000 0.522 227 P HA -0.094 nan 4.420 nan 0.000 0.221 227 P C 1.050 178.209 177.300 -0.235 0.000 1.145 227 P CA 1.129 63.940 63.100 -0.483 0.000 0.795 227 P CB 0.433 31.876 31.700 -0.429 0.000 0.775 228 Q N -1.125 118.568 119.800 -0.180 0.000 2.123 228 Q HA -0.024 4.316 4.340 0.001 0.000 0.196 228 Q C 1.962 177.917 176.000 -0.074 0.000 0.958 228 Q CA 1.699 57.446 55.803 -0.093 0.000 0.841 228 Q CB -0.283 28.421 28.738 -0.057 0.000 0.915 228 Q HN 0.296 nan 8.270 nan 0.000 0.455 229 S N -0.355 115.290 115.700 -0.091 0.000 2.540 229 S HA 0.087 4.557 4.470 0.001 0.000 0.218 229 S C 0.357 174.885 174.600 -0.120 0.000 0.977 229 S CA -0.433 57.720 58.200 -0.078 0.000 0.918 229 S CB 0.254 63.429 63.200 -0.042 0.000 0.806 229 S HN 0.071 nan 8.310 nan 0.000 0.496 230 N N 2.039 120.645 118.700 -0.157 0.000 2.524 230 N HA 0.263 5.004 4.740 0.001 0.000 0.261 230 N C 0.970 176.415 175.510 -0.108 0.000 0.998 230 N CA 0.372 53.326 53.050 -0.161 0.000 0.915 230 N CB 1.967 40.305 38.487 -0.249 0.000 1.187 230 N HN 0.236 nan 8.380 nan 0.000 0.507 231 S N 3.878 119.550 115.700 -0.046 0.000 2.372 231 S HA -0.206 4.264 4.470 0.001 0.000 0.227 231 S C 1.808 176.443 174.600 0.059 0.000 1.044 231 S CA 1.015 59.222 58.200 0.011 0.000 1.050 231 S CB -0.422 62.793 63.200 0.026 0.000 0.901 231 S HN 0.613 nan 8.310 nan 0.000 0.447 232 I N 2.414 123.010 120.570 0.043 0.000 2.233 232 I HA -0.042 4.129 4.170 0.001 0.000 0.243 232 I C 3.126 179.287 176.117 0.072 0.000 1.093 232 I CA 0.917 62.278 61.300 0.101 0.000 1.380 232 I CB -0.809 37.226 38.000 0.058 0.000 1.067 232 I HN 0.422 nan 8.210 nan 0.000 0.413 233 A N 1.015 123.778 122.820 -0.095 0.000 1.892 233 A HA -0.323 3.998 4.320 0.001 0.000 0.218 233 A C 2.372 179.910 177.584 -0.077 0.000 1.188 233 A CA 2.363 54.262 52.037 -0.230 0.000 0.631 233 A CB -0.677 17.864 19.000 -0.765 0.000 0.822 233 A HN 0.366 nan 8.150 nan 0.000 0.447 234 K N -1.910 118.451 120.400 -0.064 0.000 2.063 234 K HA -0.208 4.113 4.320 0.001 0.000 0.208 234 K C 1.920 178.577 176.600 0.095 0.000 1.048 234 K CA 1.783 58.067 56.287 -0.005 0.000 0.928 234 K CB -0.390 32.103 32.500 -0.011 0.000 0.713 234 K HN 0.590 nan 8.250 nan 0.000 0.442 235 Y N 1.164 121.491 120.300 0.046 0.000 2.224 235 Y HA -0.212 4.338 4.550 0.001 0.000 0.289 235 Y C 1.658 177.618 175.900 0.101 0.000 1.146 235 Y CA 1.723 59.873 58.100 0.084 0.000 1.182 235 Y CB 0.045 38.587 38.460 0.137 0.000 0.983 235 Y HN 0.202 nan 8.280 nan 0.000 0.524 236 N N -1.164 117.743 118.700 0.346 0.000 2.333 236 N HA -0.073 4.667 4.740 0.001 0.000 0.178 236 N C -0.714 174.699 175.510 -0.161 0.000 1.018 236 N CA 1.111 54.284 53.050 0.205 0.000 0.882 236 N CB 0.030 38.764 38.487 0.412 0.000 0.984 236 N HN 0.368 nan 8.380 nan 0.000 0.434 237 Y N -0.719 119.659 120.300 0.131 0.000 2.497 237 Y HA 0.317 4.868 4.550 0.001 0.000 0.333 237 Y C -1.839 174.077 175.900 0.026 0.000 1.046 237 Y CA -1.548 56.621 58.100 0.116 0.000 1.160 237 Y CB 1.795 40.416 38.460 0.269 0.000 1.123 237 Y HN -0.035 nan 8.280 nan 0.000 0.638 238 P HA -0.233 nan 4.420 nan 0.000 0.217 238 P C 0.187 177.507 177.300 0.033 0.000 1.158 238 P CA 1.940 65.052 63.100 0.021 0.000 0.887 238 P CB 0.175 31.864 31.700 -0.018 0.000 0.792 239 N N -1.458 117.280 118.700 0.062 0.000 2.380 239 N HA 0.232 4.972 4.740 0.001 0.000 0.255 239 N C 0.473 176.035 175.510 0.087 0.000 1.158 239 N CA -0.419 52.664 53.050 0.055 0.000 0.878 239 N CB 0.365 38.878 38.487 0.044 0.000 1.138 239 N HN -0.004 nan 8.380 nan 0.000 0.509 240 G N 0.736 109.605 108.800 0.115 0.000 2.451 240 G HA2 0.277 4.237 3.960 0.001 0.000 0.303 240 G HA3 0.277 4.237 3.960 0.001 0.000 0.303 240 G C -0.505 174.445 174.900 0.083 0.000 1.166 240 G CA -0.644 44.547 45.100 0.152 0.000 0.884 240 G HN 0.154 nan 8.290 nan 0.000 0.514 241 K N 1.640 122.116 120.400 0.128 0.000 2.205 241 K HA 0.306 4.627 4.320 0.001 0.000 0.279 241 K C -2.397 174.293 176.600 0.150 0.000 1.027 241 K CA -1.278 55.068 56.287 0.100 0.000 0.932 241 K CB 1.430 33.985 32.500 0.090 0.000 1.032 241 K HN 0.229 nan 8.250 nan 0.000 0.466 242 P HA 0.031 nan 4.420 nan 0.000 0.271 242 P C -1.050 176.359 177.300 0.182 0.000 1.216 242 P CA 0.046 63.203 63.100 0.095 0.000 0.771 242 P CB 0.657 32.377 31.700 0.033 0.000 0.864 243 E N 0.814 121.183 120.200 0.281 0.000 2.312 243 E HA 0.305 4.656 4.350 0.001 0.000 0.267 243 E C -0.774 175.944 176.600 0.198 0.000 0.894 243 E CA -0.720 55.820 56.400 0.233 0.000 0.773 243 E CB 1.570 31.402 29.700 0.219 0.000 1.241 243 E HN 0.494 nan 8.360 nan 0.000 0.432 244 H N 2.891 122.008 119.070 0.078 0.000 2.661 244 H HA 0.269 4.826 4.556 0.001 0.000 0.290 244 H C -0.151 175.182 175.328 0.007 0.000 1.082 244 H CA -0.124 55.917 56.048 -0.011 0.000 1.234 244 H CB 0.217 29.935 29.762 -0.074 0.000 1.387 244 H HN 0.518 nan 8.280 nan 0.000 0.476 245 L N 2.719 124.028 121.223 0.144 0.000 2.717 245 L HA 0.200 4.541 4.340 0.001 0.000 0.239 245 L C -0.194 176.764 176.870 0.147 0.000 1.086 245 L CA 0.068 55.037 54.840 0.216 0.000 0.897 245 L CB 0.497 42.641 42.059 0.141 0.000 1.214 245 L HN 0.371 nan 8.230 nan 0.000 0.508 246 D N -0.293 120.050 120.400 -0.095 0.000 2.198 246 D HA 0.506 5.146 4.640 0.001 0.000 0.245 246 D C -1.104 175.030 176.300 -0.277 0.000 1.079 246 D CA 0.194 54.155 54.000 -0.067 0.000 0.854 246 D CB 1.089 41.860 40.800 -0.049 0.000 1.148 246 D HN -0.114 nan 8.370 nan 0.000 0.456 247 Y N 0.373 120.688 120.300 0.024 0.000 2.615 247 Y HA 0.556 5.107 4.550 0.001 0.000 0.341 247 Y C -0.418 175.299 175.900 -0.305 0.000 1.089 247 Y CA -1.163 56.815 58.100 -0.204 0.000 1.049 247 Y CB 1.876 40.020 38.460 -0.527 0.000 1.296 247 Y HN 0.139 nan 8.280 nan 0.000 0.470 248 I N 2.894 123.299 120.570 -0.274 0.000 2.517 248 I HA 0.291 4.461 4.170 0.001 0.000 0.280 248 I C -1.389 174.581 176.117 -0.246 0.000 1.061 248 I CA -0.247 60.947 61.300 -0.176 0.000 1.091 248 I CB 0.666 38.648 38.000 -0.031 0.000 1.205 248 I HN 0.397 nan 8.210 nan 0.000 0.459 249 F N 2.830 122.859 119.950 0.132 0.000 2.452 249 F HA 0.663 5.191 4.527 0.001 0.000 0.353 249 F C 0.849 176.657 175.800 0.014 0.000 1.089 249 F CA -0.674 57.357 58.000 0.051 0.000 1.080 249 F CB 1.322 40.313 39.000 -0.014 0.000 1.399 249 F HN 0.272 nan 8.300 nan 0.000 0.492 250 T N -2.409 112.241 114.554 0.159 0.000 2.921 250 T HA 0.319 4.669 4.350 0.001 0.000 0.297 250 T C -1.201 173.482 174.700 -0.028 0.000 1.013 250 T CA -0.994 61.074 62.100 -0.053 0.000 0.990 250 T CB 1.443 70.161 68.868 -0.250 0.000 1.023 250 T HN 0.494 nan 8.240 nan 0.000 0.447 251 D N 1.988 122.358 120.400 -0.050 0.000 2.531 251 D HA 0.028 4.668 4.640 0.001 0.000 0.239 251 D C 1.576 177.885 176.300 0.014 0.000 1.144 251 D CA 0.146 54.128 54.000 -0.030 0.000 0.869 251 D CB 0.880 41.637 40.800 -0.071 0.000 1.160 251 D HN 0.685 nan 8.370 nan 0.000 0.484 252 K N 2.061 122.459 120.400 -0.003 0.000 2.283 252 K HA -0.115 4.205 4.320 0.001 0.000 0.202 252 K C 0.152 176.758 176.600 0.011 0.000 1.048 252 K CA 0.802 57.083 56.287 -0.009 0.000 0.948 252 K CB 0.269 32.745 32.500 -0.039 0.000 0.742 252 K HN 0.329 nan 8.250 nan 0.000 0.458 253 D N 0.591 121.025 120.400 0.058 0.000 2.336 253 D HA 0.109 4.749 4.640 0.001 0.000 0.228 253 D C -0.456 175.755 176.300 -0.148 0.000 1.120 253 D CA 0.275 54.264 54.000 -0.018 0.000 0.839 253 D CB 0.108 40.887 40.800 -0.035 0.000 0.932 253 D HN 0.317 nan 8.370 nan 0.000 0.509 254 H N -0.771 118.262 119.070 -0.061 0.000 2.941 254 H HA 0.277 4.833 4.556 0.001 0.000 0.344 254 H C -0.173 175.120 175.328 -0.058 0.000 1.235 254 H CA -0.897 55.117 56.048 -0.058 0.000 1.149 254 H CB 1.140 30.863 29.762 -0.065 0.000 1.885 254 H HN -0.297 nan 8.280 nan 0.000 0.558 255 K N 1.629 122.076 120.400 0.078 0.000 2.524 255 K HA -0.033 4.288 4.320 0.001 0.000 0.279 255 K C -0.593 175.995 176.600 -0.020 0.000 0.993 255 K CA -0.005 56.293 56.287 0.018 0.000 1.030 255 K CB 0.356 32.871 32.500 0.025 0.000 0.891 255 K HN 0.396 nan 8.250 nan 0.000 0.488 256 Q N 4.153 123.937 119.800 -0.028 0.000 2.257 256 Q HA 0.313 4.653 4.340 0.001 0.000 0.255 256 Q C -2.141 173.837 176.000 -0.037 0.000 0.920 256 Q CA -2.078 53.696 55.803 -0.049 0.000 0.927 256 Q CB 1.254 29.976 28.738 -0.028 0.000 1.229 256 Q HN 0.553 nan 8.270 nan 0.000 0.433 257 P HA 0.016 nan 4.420 nan 0.000 0.271 257 P C 0.697 178.006 177.300 0.014 0.000 1.233 257 P CA -0.265 62.838 63.100 0.005 0.000 0.789 257 P CB 0.937 32.665 31.700 0.046 0.000 0.951 258 K N 0.372 120.788 120.400 0.026 0.000 2.063 258 K HA -0.197 4.123 4.320 0.001 0.000 0.208 258 K C 0.268 176.878 176.600 0.017 0.000 1.048 258 K CA 1.560 57.858 56.287 0.019 0.000 0.928 258 K CB 0.078 32.591 32.500 0.021 0.000 0.713 258 K HN 0.315 nan 8.250 nan 0.000 0.442 259 Q N 0.858 120.671 119.800 0.021 0.000 3.025 259 Q HA 0.222 4.562 4.340 0.001 0.000 0.216 259 Q C -2.044 173.967 176.000 0.018 0.000 0.828 259 Q CA -0.225 55.588 55.803 0.017 0.000 0.806 259 Q CB 0.968 29.715 28.738 0.015 0.000 1.423 259 Q HN 0.218 nan 8.270 nan 0.000 0.455 260 L N 3.408 124.642 121.223 0.019 0.000 2.462 260 L HA 0.488 4.828 4.340 0.001 0.000 0.272 260 L C -1.070 175.789 176.870 -0.019 0.000 1.166 260 L CA 0.359 55.214 54.840 0.024 0.000 0.880 260 L CB 0.864 42.948 42.059 0.041 0.000 1.142 260 L HN 0.472 nan 8.230 nan 0.000 0.473 261 V N 5.016 124.917 119.914 -0.022 0.000 2.604 261 V HA 0.468 4.588 4.120 0.001 0.000 0.305 261 V C -0.430 175.618 176.094 -0.077 0.000 1.043 261 V CA -0.880 61.383 62.300 -0.062 0.000 0.888 261 V CB 2.035 33.845 31.823 -0.022 0.000 0.995 261 V HN 0.747 nan 8.190 nan 0.000 0.429 262 N N 3.131 121.746 118.700 -0.142 0.000 2.437 262 N HA 0.336 5.077 4.740 0.001 0.000 0.259 262 N C -0.590 174.937 175.510 0.029 0.000 0.983 262 N CA -0.331 52.680 53.050 -0.066 0.000 0.937 262 N CB 1.533 39.974 38.487 -0.077 0.000 1.122 262 N HN 0.804 nan 8.380 nan 0.000 0.499 263 E N 2.427 122.636 120.200 0.015 0.000 2.113 263 E HA 0.275 4.626 4.350 0.001 0.000 0.273 263 E C -0.964 175.629 176.600 -0.012 0.000 0.924 263 E CA -0.691 55.724 56.400 0.026 0.000 0.764 263 E CB 0.884 30.589 29.700 0.008 0.000 1.104 263 E HN 0.165 nan 8.360 nan 0.000 0.406 264 V N 5.226 125.140 119.914 -0.000 0.000 2.470 264 V HA 0.066 4.187 4.120 0.001 0.000 0.276 264 V C 0.075 176.111 176.094 -0.098 0.000 1.040 264 V CA -0.296 61.953 62.300 -0.085 0.000 1.008 264 V CB 1.086 32.855 31.823 -0.089 0.000 0.990 264 V HN 0.503 nan 8.190 nan 0.000 0.477 265 V N 5.394 125.192 119.914 -0.193 0.000 2.407 265 V HA 0.249 4.369 4.120 0.001 0.000 0.278 265 V C 1.062 177.005 176.094 -0.251 0.000 1.037 265 V CA 0.000 62.181 62.300 -0.199 0.000 0.900 265 V CB 1.664 33.343 31.823 -0.241 0.000 0.983 265 V HN 1.038 nan 8.190 nan 0.000 0.459 266 T N 0.555 115.013 114.554 -0.160 0.000 3.105 266 T HA 0.152 4.503 4.350 0.001 0.000 0.253 266 T C 0.522 175.143 174.700 -0.131 0.000 1.047 266 T CA -0.261 61.735 62.100 -0.173 0.000 0.944 266 T CB -0.077 68.733 68.868 -0.097 0.000 1.016 266 T HN 0.701 nan 8.240 nan 0.000 0.544 267 E N 1.861 121.994 120.200 -0.112 0.000 2.481 267 E HA 0.049 4.399 4.350 0.001 0.000 0.263 267 E C -0.469 176.111 176.600 -0.033 0.000 0.992 267 E CA 0.408 56.784 56.400 -0.040 0.000 0.938 267 E CB 0.465 30.190 29.700 0.042 0.000 0.933 267 E HN 0.397 nan 8.360 nan 0.000 0.453 268 K N 3.956 124.354 120.400 -0.003 0.000 2.400 268 K HA 0.488 4.808 4.320 0.001 0.000 0.246 268 K C -2.467 174.148 176.600 0.024 0.000 0.995 268 K CA -1.985 54.308 56.287 0.010 0.000 0.840 268 K CB 1.542 34.034 32.500 -0.013 0.000 1.293 268 K HN 0.406 nan 8.250 nan 0.000 0.445 269 P HA 0.141 nan 4.420 nan 0.000 0.277 269 P C -1.408 175.869 177.300 -0.039 0.000 1.240 269 P CA -0.672 62.432 63.100 0.006 0.000 0.798 269 P CB 0.443 32.154 31.700 0.018 0.000 0.979 270 K N 1.840 122.189 120.400 -0.085 0.000 2.357 270 K HA 0.451 4.771 4.320 0.001 0.000 0.251 270 K C -2.372 174.082 176.600 -0.242 0.000 1.069 270 K CA -1.491 54.711 56.287 -0.141 0.000 0.994 270 K CB -0.053 32.358 32.500 -0.149 0.000 1.411 270 K HN 0.281 nan 8.250 nan 0.000 0.450 271 P HA 0.229 nan 4.420 nan 0.000 0.293 271 P C -0.960 176.180 177.300 -0.268 0.000 1.304 271 P CA -0.635 62.341 63.100 -0.207 0.000 0.767 271 P CB 0.507 32.174 31.700 -0.056 0.000 1.247 272 W N -0.028 121.261 121.300 -0.018 0.000 2.433 272 W HA 0.304 4.964 4.660 0.000 0.000 0.315 272 W C 0.994 177.467 176.519 -0.076 0.000 1.087 272 W CA -0.382 56.939 57.345 -0.041 0.000 1.205 272 W CB 0.914 30.352 29.460 -0.037 0.000 1.288 272 W HN 0.223 nan 8.180 nan 0.000 0.504 273 N N 1.397 120.237 118.700 0.233 0.000 2.210 273 N HA 0.067 4.807 4.740 0.001 0.000 0.203 273 N C -1.002 174.469 175.510 -0.066 0.000 1.175 273 N CA 0.433 53.515 53.050 0.053 0.000 0.894 273 N CB 0.613 39.132 38.487 0.053 0.000 1.041 273 N HN 0.481 nan 8.380 nan 0.000 0.506 274 D N -2.016 118.335 120.400 -0.083 0.000 2.552 274 D HA 0.311 4.952 4.640 0.001 0.000 0.239 274 D C 0.136 176.253 176.300 -0.305 0.000 1.139 274 D CA -0.604 53.255 54.000 -0.235 0.000 0.914 274 D CB 1.480 42.214 40.800 -0.112 0.000 1.461 274 D HN -0.240 nan 8.370 nan 0.000 0.462 275 F N 0.146 120.071 119.950 -0.042 0.000 2.293 275 F HA 0.197 4.724 4.527 0.000 0.000 0.297 275 F C 1.271 176.977 175.800 -0.157 0.000 1.089 275 F CA 0.492 58.441 58.000 -0.085 0.000 1.377 275 F CB 0.208 39.190 39.000 -0.031 0.000 1.051 275 F HN 0.161 nan 8.300 nan 0.000 0.511 276 S N -1.153 114.550 115.700 0.005 0.000 2.636 276 S HA 0.202 4.672 4.470 0.001 0.000 0.268 276 S C -0.142 174.396 174.600 -0.103 0.000 1.159 276 S CA -0.338 57.831 58.200 -0.052 0.000 0.815 276 S CB 0.718 63.930 63.200 0.019 0.000 1.130 276 S HN 0.178 nan 8.310 nan 0.000 0.471 277 D N 0.296 120.657 120.400 -0.065 0.000 2.317 277 D HA 0.052 4.692 4.640 0.001 0.000 0.211 277 D C 0.334 176.499 176.300 -0.225 0.000 0.966 277 D CA 1.115 55.043 54.000 -0.119 0.000 0.876 277 D CB -0.444 40.318 40.800 -0.062 0.000 0.927 277 D HN 0.497 nan 8.370 nan 0.000 0.519 278 H N -1.220 117.747 119.070 -0.172 0.000 2.502 278 H HA 0.384 4.940 4.556 0.001 0.000 0.338 278 H C -0.682 174.525 175.328 -0.201 0.000 1.155 278 H CA -0.580 55.375 56.048 -0.155 0.000 1.237 278 H CB 0.740 30.472 29.762 -0.051 0.000 1.534 278 H HN -0.146 nan 8.280 nan 0.000 0.523 279 Y N 1.077 121.464 120.300 0.145 0.000 2.316 279 Y HA 0.284 4.835 4.550 0.001 0.000 0.324 279 Y C -1.625 174.338 175.900 0.105 0.000 1.267 279 Y CA -2.246 55.926 58.100 0.120 0.000 1.311 279 Y CB -0.003 38.505 38.460 0.081 0.000 1.267 279 Y HN 0.584 nan 8.280 nan 0.000 0.516 280 P HA 0.223 nan 4.420 nan 0.000 0.278 280 P C -1.132 176.227 177.300 0.099 0.000 1.238 280 P CA -0.211 62.964 63.100 0.124 0.000 0.794 280 P CB 0.635 32.376 31.700 0.069 0.000 0.955 281 I N 2.358 122.959 120.570 0.052 0.000 2.336 281 I HA 0.315 4.485 4.170 0.001 0.000 0.292 281 I C 0.565 176.681 176.117 -0.001 0.000 0.991 281 I CA -0.835 60.477 61.300 0.020 0.000 1.227 281 I CB 0.894 38.898 38.000 0.006 0.000 1.366 281 I HN 0.278 nan 8.210 nan 0.000 0.466 282 K N 4.251 124.644 120.400 -0.012 0.000 2.159 282 K HA 0.804 5.124 4.320 0.001 0.000 0.266 282 K C -0.812 175.709 176.600 -0.130 0.000 0.975 282 K CA -0.504 55.782 56.287 -0.002 0.000 0.865 282 K CB 1.833 34.390 32.500 0.096 0.000 1.087 282 K HN 0.768 nan 8.250 nan 0.000 0.446 283 A N 3.695 126.450 122.820 -0.108 0.000 2.371 283 A HA 0.695 5.016 4.320 0.001 0.000 0.311 283 A C -1.622 175.886 177.584 -0.126 0.000 1.068 283 A CA -0.654 51.242 52.037 -0.236 0.000 0.744 283 A CB 0.491 19.416 19.000 -0.125 0.000 1.239 283 A HN 0.786 nan 8.150 nan 0.000 0.435 284 Y N -1.400 118.897 120.300 -0.004 0.000 2.725 284 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 284 Y C -0.406 175.492 175.900 -0.003 0.000 1.242 284 Y CA -1.153 56.944 58.100 -0.004 0.000 1.059 284 Y CB 1.132 39.589 38.460 -0.005 0.000 1.306 284 Y HN 0.350 nan 8.280 nan 0.000 0.454 285 S N 1.674 117.542 115.700 0.279 0.000 2.601 285 S HA 0.405 4.876 4.470 0.001 0.000 0.312 285 S C -0.612 174.083 174.600 0.159 0.000 1.107 285 S CA -1.067 57.233 58.200 0.167 0.000 1.129 285 S CB 0.514 63.764 63.200 0.083 0.000 0.982 285 S HN 0.459 nan 8.310 nan 0.000 0.469 286 K N 0.000 120.510 120.400 0.184 0.000 2.780 286 K HA 0.000 4.320 4.320 0.001 0.000 0.191 286 K CA 0.000 56.343 56.287 0.094 0.000 0.838 286 K CB 0.000 32.558 32.500 0.097 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543