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 2al5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEcG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.525 175.510 0.025 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.517 38.487 0.051 0.000 1.341 4 K N 0.339 120.749 120.400 0.018 0.000 2.340 4 K HA 0.597 4.917 4.320 -0.000 0.000 0.244 4 K C -0.666 175.948 176.600 0.024 0.000 0.973 4 K CA -0.593 55.702 56.287 0.013 0.000 0.828 4 K CB 1.609 34.106 32.500 -0.004 0.000 1.226 4 K HN 0.540 nan 8.250 nan 0.000 0.437 5 T N 1.233 115.804 114.554 0.028 0.000 2.853 5 T HA 0.095 4.445 4.350 -0.000 0.000 0.298 5 T C 0.267 174.980 174.700 0.022 0.000 0.978 5 T CA -0.260 61.870 62.100 0.050 0.000 1.152 5 T CB 0.263 69.153 68.868 0.036 0.000 0.914 5 T HN 0.113 nan 8.240 nan 0.000 0.539 6 V N 5.202 125.134 119.914 0.029 0.000 2.488 6 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 6 V C 0.489 176.587 176.094 0.007 0.000 1.046 6 V CA -0.539 61.710 62.300 -0.085 0.000 0.986 6 V CB 1.100 32.692 31.823 -0.385 0.000 0.989 6 V HN 0.655 nan 8.190 nan 0.000 0.475 7 V N 6.763 126.659 119.914 -0.029 0.000 2.389 7 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 7 V C 0.173 176.259 176.094 -0.013 0.000 1.049 7 V CA -0.221 62.079 62.300 0.000 0.000 0.932 7 V CB 1.292 33.105 31.823 -0.015 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.533 124.467 119.914 0.034 0.000 2.394 8 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 8 V C 0.458 176.536 176.094 -0.027 0.000 1.031 8 V CA -0.191 62.113 62.300 0.007 0.000 0.881 8 V CB 1.721 33.584 31.823 0.067 0.000 0.982 8 V HN 0.897 nan 8.190 nan 0.000 0.451 9 T N 3.654 118.174 114.554 -0.057 0.000 2.867 9 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 9 T C -0.281 174.358 174.700 -0.102 0.000 1.000 9 T CA 0.020 62.074 62.100 -0.077 0.000 1.042 9 T CB 1.436 70.261 68.868 -0.072 0.000 0.973 9 T HN 0.940 nan 8.240 nan 0.000 0.465 10 T N 3.256 117.725 114.554 -0.142 0.000 2.671 10 T HA 0.677 5.027 4.350 -0.000 0.000 0.300 10 T C -1.766 172.804 174.700 -0.217 0.000 1.238 10 T CA -0.650 61.347 62.100 -0.172 0.000 1.020 10 T CB 1.156 69.920 68.868 -0.173 0.000 1.503 10 T HN 0.684 nan 8.240 nan 0.000 0.497 11 I N 1.311 121.735 120.570 -0.243 0.000 2.769 11 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 11 I C -1.130 174.872 176.117 -0.192 0.000 1.128 11 I CA -1.333 59.808 61.300 -0.265 0.000 1.031 11 I CB 1.775 39.499 38.000 -0.459 0.000 1.235 11 I HN 0.586 nan 8.210 nan 0.000 0.423 12 L N 5.882 127.019 121.223 -0.144 0.000 2.433 12 L HA 0.300 4.640 4.340 -0.000 0.000 0.284 12 L C -0.645 176.204 176.870 -0.035 0.000 1.120 12 L CA 0.359 55.151 54.840 -0.080 0.000 0.879 12 L CB -0.123 41.906 42.059 -0.050 0.000 1.232 12 L HN 0.479 nan 8.230 nan 0.000 0.454 13 E N 2.130 122.329 120.200 -0.002 0.000 2.287 13 E HA 0.288 4.638 4.350 -0.000 0.000 0.274 13 E C -1.166 175.483 176.600 0.082 0.000 0.896 13 E CA -0.374 56.078 56.400 0.087 0.000 0.788 13 E CB 1.553 31.332 29.700 0.131 0.000 1.244 13 E HN 0.346 nan 8.360 nan 0.000 0.408 14 S N 5.652 121.332 115.700 -0.033 0.000 2.565 14 S HA 0.308 4.778 4.470 -0.000 0.000 0.276 14 S C -1.922 172.199 174.600 -0.798 0.000 1.326 14 S CA -0.860 57.136 58.200 -0.340 0.000 1.045 14 S CB 1.030 64.104 63.200 -0.210 0.000 0.918 14 S HN 0.513 nan 8.310 nan 0.000 0.505 15 P HA 0.217 nan 4.420 nan 0.000 0.262 15 P C -0.162 176.613 177.300 -0.874 0.000 1.651 15 P CA -0.128 62.307 63.100 -1.107 0.000 1.119 15 P CB -0.046 30.876 31.700 -1.298 0.000 1.552 16 Y N 0.051 120.100 120.300 -0.418 0.000 2.153 16 Y HA 0.004 4.554 4.550 -0.000 0.000 0.289 16 Y C 1.427 177.155 175.900 -0.287 0.000 1.127 16 Y CA 1.021 58.979 58.100 -0.236 0.000 1.131 16 Y CB -0.331 38.061 38.460 -0.112 0.000 0.995 16 Y HN -0.242 nan 8.280 nan 0.000 0.505 17 V N 1.270 121.134 119.914 -0.083 0.000 2.612 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 17 V C -0.655 175.380 176.094 -0.098 0.000 1.059 17 V CA -0.915 61.308 62.300 -0.128 0.000 0.886 17 V CB 1.712 33.452 31.823 -0.138 0.000 1.007 17 V HN 0.115 nan 8.190 nan 0.000 0.426 18 M N 4.593 124.154 119.600 -0.066 0.000 2.550 18 M HA 0.651 5.131 4.480 -0.000 0.000 0.292 18 M C -1.024 175.320 176.300 0.072 0.000 1.221 18 M CA -0.786 54.507 55.300 -0.012 0.000 0.873 18 M CB 2.477 35.052 32.600 -0.041 0.000 1.727 18 M HN 0.326 nan 8.290 nan 0.000 0.459 19 M N 1.894 121.513 119.600 0.030 0.000 2.185 19 M HA 0.325 4.804 4.480 -0.000 0.000 0.357 19 M C -0.215 176.098 176.300 0.022 0.000 1.260 19 M CA 0.071 55.341 55.300 -0.050 0.000 1.124 19 M CB 0.105 32.505 32.600 -0.333 0.000 1.600 19 M HN 0.544 nan 8.290 nan 0.000 0.467 20 K N 1.989 122.423 120.400 0.055 0.000 2.380 20 K HA 0.093 4.413 4.320 -0.000 0.000 0.267 20 K C 1.448 178.150 176.600 0.170 0.000 0.990 20 K CA 0.305 56.655 56.287 0.105 0.000 0.946 20 K CB 0.411 32.959 32.500 0.081 0.000 0.937 20 K HN 0.709 nan 8.250 nan 0.000 0.491 21 K N 2.153 122.630 120.400 0.127 0.000 2.089 21 K HA -0.181 4.138 4.320 -0.000 0.000 0.210 21 K C 1.058 177.711 176.600 0.089 0.000 1.048 21 K CA 2.269 58.627 56.287 0.117 0.000 0.926 21 K CB -0.897 31.646 32.500 0.072 0.000 0.714 21 K HN 0.869 nan 8.250 nan 0.000 0.448 22 N N 0.415 119.140 118.700 0.042 0.000 2.453 22 N HA -0.051 4.689 4.740 -0.000 0.000 0.270 22 N C 0.969 176.423 175.510 -0.094 0.000 1.195 22 N CA 0.255 53.273 53.050 -0.053 0.000 0.902 22 N CB -0.540 37.926 38.487 -0.035 0.000 1.186 22 N HN 0.725 nan 8.380 nan 0.000 0.510 23 H N -0.456 118.586 119.070 -0.047 0.000 2.460 23 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 23 H C 0.998 176.277 175.328 -0.081 0.000 1.103 23 H CA 1.359 57.353 56.048 -0.090 0.000 1.292 23 H CB -0.047 29.641 29.762 -0.122 0.000 1.376 23 H HN 0.303 nan 8.280 nan 0.000 0.531 24 E N 1.340 121.195 120.200 -0.575 0.000 2.209 24 E HA -0.113 4.236 4.350 -0.000 0.000 0.196 24 E C 2.016 178.525 176.600 -0.152 0.000 0.993 24 E CA 1.213 57.416 56.400 -0.330 0.000 0.819 24 E CB -0.232 29.260 29.700 -0.346 0.000 0.745 24 E HN 0.611 nan 8.360 nan 0.000 0.477 25 M N -0.282 119.241 119.600 -0.129 0.000 2.495 25 M HA 0.177 4.657 4.480 -0.000 0.000 0.237 25 M C -0.062 176.205 176.300 -0.056 0.000 1.131 25 M CA 0.080 55.335 55.300 -0.076 0.000 1.032 25 M CB 0.407 32.969 32.600 -0.063 0.000 1.513 25 M HN -0.049 nan 8.290 nan 0.000 0.488 26 L N 0.359 121.547 121.223 -0.058 0.000 2.298 26 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 26 L C -0.036 176.801 176.870 -0.055 0.000 1.010 26 L CA -0.870 53.940 54.840 -0.050 0.000 0.812 26 L CB 1.544 43.573 42.059 -0.049 0.000 1.331 26 L HN 0.118 nan 8.230 nan 0.000 0.450 27 E N -0.644 119.524 120.200 -0.054 0.000 2.408 27 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 27 E C -0.092 176.477 176.600 -0.051 0.000 0.935 27 E CA -0.552 55.819 56.400 -0.049 0.000 0.775 27 E CB 2.023 31.704 29.700 -0.031 0.000 1.277 27 E HN 0.719 nan 8.360 nan 0.000 0.455 28 G N 2.431 111.210 108.800 -0.034 0.000 2.566 28 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.280 28 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.280 28 G C 0.455 175.365 174.900 0.018 0.000 1.225 28 G CA 0.481 45.579 45.100 -0.004 0.000 0.966 28 G HN 0.641 nan 8.290 nan 0.000 0.560 29 N N 1.310 120.036 118.700 0.042 0.000 2.272 29 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 29 N C 1.905 177.469 175.510 0.090 0.000 1.014 29 N CA 1.475 54.605 53.050 0.132 0.000 0.870 29 N CB -0.241 38.262 38.487 0.027 0.000 0.975 29 N HN 0.595 nan 8.380 nan 0.000 0.433 30 E N 0.768 120.967 120.200 -0.002 0.000 2.333 30 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 30 E C 1.593 178.145 176.600 -0.081 0.000 1.007 30 E CA 0.350 56.741 56.400 -0.016 0.000 0.845 30 E CB -0.088 29.600 29.700 -0.021 0.000 0.766 30 E HN 0.455 nan 8.360 nan 0.000 0.507 31 R N -0.378 119.973 120.500 -0.248 0.000 2.235 31 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 31 R C 0.237 176.236 176.300 -0.501 0.000 1.059 31 R CA 0.655 56.492 56.100 -0.438 0.000 0.997 31 R CB 0.056 29.905 30.300 -0.752 0.000 0.884 31 R HN 0.117 nan 8.270 nan 0.000 0.462 32 Y N 0.348 120.663 120.300 0.024 0.000 2.528 32 Y HA 0.328 4.878 4.550 -0.000 0.000 0.335 32 Y C 0.094 175.997 175.900 0.004 0.000 1.093 32 Y CA -1.495 56.603 58.100 -0.003 0.000 1.134 32 Y CB 1.296 39.744 38.460 -0.019 0.000 1.253 32 Y HN -0.011 nan 8.280 nan 0.000 0.478 33 E N -0.020 120.257 120.200 0.128 0.000 2.413 33 E HA 0.826 5.176 4.350 -0.000 0.000 0.277 33 E C -0.727 175.689 176.600 -0.306 0.000 0.958 33 E CA -1.215 55.202 56.400 0.028 0.000 0.779 33 E CB 2.603 32.405 29.700 0.170 0.000 1.278 33 E HN 0.937 nan 8.360 nan 0.000 0.456 34 G N 0.094 108.418 108.800 -0.793 0.000 2.361 34 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.331 34 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.331 34 G C -0.607 173.484 174.900 -1.348 0.000 1.324 34 G CA -0.319 43.808 45.100 -1.622 0.000 0.984 34 G HN 0.613 nan 8.290 nan 0.000 0.586 35 Y N -0.025 119.415 120.300 -1.433 0.000 2.128 35 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 35 Y C 2.985 178.774 175.900 -0.185 0.000 1.154 35 Y CA 3.127 60.904 58.100 -0.538 0.000 1.149 35 Y CB -0.455 37.963 38.460 -0.071 0.000 0.976 35 Y HN 0.556 nan 8.280 nan 0.000 0.505 36 C N -0.993 118.380 119.300 0.121 0.000 2.448 36 C HA -0.050 4.410 4.460 -0.000 0.000 0.280 36 C C 2.755 177.690 174.990 -0.092 0.000 1.398 36 C CA 0.745 59.789 59.018 0.044 0.000 1.774 36 C CB -1.167 26.634 27.740 0.100 0.000 1.888 36 C HN 0.499 nan 8.230 nan 0.000 0.519 37 V N 1.069 120.916 119.914 -0.112 0.000 2.379 37 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 37 V C 2.104 178.185 176.094 -0.022 0.000 1.044 37 V CA 2.085 64.362 62.300 -0.039 0.000 1.036 37 V CB -0.587 31.229 31.823 -0.011 0.000 0.664 37 V HN 0.426 nan 8.190 nan 0.000 0.453 38 D N -0.039 120.332 120.400 -0.050 0.000 2.117 38 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 38 D C 1.938 178.170 176.300 -0.112 0.000 0.982 38 D CA 1.008 55.001 54.000 -0.011 0.000 0.828 38 D CB -0.281 40.568 40.800 0.083 0.000 0.967 38 D HN 0.310 nan 8.370 nan 0.000 0.464 39 L N 0.946 122.029 121.223 -0.233 0.000 2.046 39 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 39 L C 2.089 178.826 176.870 -0.221 0.000 1.077 39 L CA 1.678 56.352 54.840 -0.277 0.000 0.747 39 L CB -0.827 40.994 42.059 -0.398 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.481 122.210 122.820 -0.215 0.000 1.908 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 40 A C 2.462 179.793 177.584 -0.422 0.000 1.181 40 A CA 1.928 53.774 52.037 -0.319 0.000 0.627 40 A CB -1.182 17.638 19.000 -0.299 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.445 41 A N -0.517 122.191 122.820 -0.187 0.000 1.902 41 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 41 A C 1.972 179.488 177.584 -0.114 0.000 1.181 41 A CA 1.686 53.689 52.037 -0.056 0.000 0.623 41 A CB -0.410 18.636 19.000 0.078 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.443 42 E N -0.091 120.054 120.200 -0.091 0.000 2.072 42 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 42 E C 2.070 178.666 176.600 -0.007 0.000 0.985 42 E CA 0.839 57.230 56.400 -0.014 0.000 0.801 42 E CB -0.351 29.355 29.700 0.010 0.000 0.750 42 E HN 0.547 nan 8.360 nan 0.000 0.452 43 I N 1.172 121.668 120.570 -0.123 0.000 2.179 43 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 43 I C 2.446 178.353 176.117 -0.349 0.000 1.088 43 I CA 1.078 62.298 61.300 -0.133 0.000 1.357 43 I CB -1.393 36.544 38.000 -0.105 0.000 1.051 43 I HN -0.051 nan 8.210 nan 0.000 0.409 44 A N 0.721 123.144 122.820 -0.661 0.000 1.902 44 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 44 A C 2.464 179.637 177.584 -0.684 0.000 1.181 44 A CA 1.989 53.251 52.037 -1.292 0.000 0.623 44 A CB -0.585 17.852 19.000 -0.938 0.000 0.818 44 A HN 0.417 nan 8.150 nan 0.000 0.443 45 K N -1.229 118.956 120.400 -0.358 0.000 2.026 45 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 45 K C 1.927 178.350 176.600 -0.295 0.000 1.048 45 K CA 1.595 57.716 56.287 -0.276 0.000 0.929 45 K CB -0.335 32.013 32.500 -0.254 0.000 0.713 45 K HN 0.642 nan 8.250 nan 0.000 0.439 46 H N -0.784 118.186 119.070 -0.166 0.000 2.462 46 H HA -0.028 4.528 4.556 -0.000 0.000 0.292 46 H C 1.854 177.130 175.328 -0.086 0.000 1.049 46 H CA 1.244 57.231 56.048 -0.102 0.000 1.334 46 H CB 0.152 29.869 29.762 -0.076 0.000 1.404 46 H HN 0.332 nan 8.280 nan 0.000 0.544 47 C N -0.363 118.909 119.300 -0.047 0.000 2.799 47 C HA 0.280 4.740 4.460 -0.000 0.000 0.267 47 C C 1.558 176.566 174.990 0.029 0.000 1.257 47 C CA 0.507 59.543 59.018 0.031 0.000 1.702 47 C CB -0.368 27.471 27.740 0.165 0.000 1.934 47 C HN 0.768 nan 8.230 nan 0.000 0.594 48 G N 1.909 110.647 108.800 -0.103 0.000 2.289 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.280 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.280 48 G C -0.369 174.577 174.900 0.076 0.000 1.089 48 G CA 0.505 45.584 45.100 -0.035 0.000 0.939 48 G HN 0.764 nan 8.290 nan 0.000 0.499 49 F N -2.406 117.574 119.950 0.049 0.000 2.603 49 F HA 0.957 5.484 4.527 -0.000 0.000 0.317 49 F C -0.192 175.690 175.800 0.138 0.000 1.066 49 F CA -1.764 56.278 58.000 0.070 0.000 0.941 49 F CB 0.806 39.840 39.000 0.056 0.000 1.291 49 F HN 0.408 nan 8.300 nan 0.000 0.472 50 K N 1.273 121.938 120.400 0.442 0.000 2.110 50 K HA 0.751 5.071 4.320 -0.000 0.000 0.263 50 K C -1.690 175.203 176.600 0.489 0.000 0.975 50 K CA -0.077 56.406 56.287 0.325 0.000 0.895 50 K CB 0.788 33.371 32.500 0.137 0.000 1.060 50 K HN 1.079 nan 8.250 nan 0.000 0.448 51 Y N -1.783 118.647 120.300 0.216 0.000 2.644 51 Y HA 0.721 5.271 4.550 -0.000 0.000 0.338 51 Y C -0.528 175.433 175.900 0.102 0.000 1.119 51 Y CA -1.683 56.528 58.100 0.185 0.000 1.060 51 Y CB 1.798 40.440 38.460 0.302 0.000 1.294 51 Y HN 0.584 nan 8.280 nan 0.000 0.472 52 K N 2.625 123.112 120.400 0.144 0.000 2.545 52 K HA 0.549 4.868 4.320 -0.000 0.000 0.252 52 K C -1.876 174.811 176.600 0.146 0.000 0.948 52 K CA -0.551 55.770 56.287 0.057 0.000 0.827 52 K CB 1.197 33.718 32.500 0.035 0.000 1.128 52 K HN 0.892 nan 8.250 nan 0.000 0.429 53 L N 3.832 125.148 121.223 0.154 0.000 2.367 53 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 53 L C 0.256 177.135 176.870 0.015 0.000 1.129 53 L CA -0.179 54.719 54.840 0.096 0.000 0.839 53 L CB 1.178 43.283 42.059 0.076 0.000 1.133 53 L HN 0.795 nan 8.230 nan 0.000 0.453 54 T N 0.519 115.036 114.554 -0.062 0.000 2.912 54 T HA 0.574 4.924 4.350 -0.000 0.000 0.299 54 T C -0.492 174.122 174.700 -0.144 0.000 1.052 54 T CA -0.864 61.198 62.100 -0.064 0.000 0.996 54 T CB 1.858 70.715 68.868 -0.019 0.000 1.070 54 T HN 0.142 nan 8.240 nan 0.000 0.465 55 I N 3.022 123.512 120.570 -0.133 0.000 2.342 55 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 55 I C 1.046 177.107 176.117 -0.092 0.000 1.010 55 I CA -1.177 60.033 61.300 -0.150 0.000 1.308 55 I CB 1.184 39.112 38.000 -0.119 0.000 1.400 55 I HN 0.709 nan 8.210 nan 0.000 0.488 56 V N 7.861 127.710 119.914 -0.108 0.000 2.625 56 V HA -0.029 4.091 4.120 -0.000 0.000 0.305 56 V C 1.673 177.737 176.094 -0.050 0.000 1.055 56 V CA 1.054 63.307 62.300 -0.078 0.000 1.209 56 V CB 0.804 32.564 31.823 -0.105 0.000 0.877 56 V HN 1.048 nan 8.190 nan 0.000 0.489 57 G N 5.210 113.995 108.800 -0.024 0.000 2.513 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 57 G C 0.890 175.786 174.900 -0.007 0.000 1.160 57 G CA 1.009 46.104 45.100 -0.010 0.000 0.767 57 G HN 1.041 nan 8.290 nan 0.000 0.571 58 D N -0.610 119.788 120.400 -0.002 0.000 2.328 58 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 58 D C 1.639 177.938 176.300 -0.002 0.000 1.072 58 D CA 0.434 54.438 54.000 0.006 0.000 0.850 58 D CB -0.685 40.128 40.800 0.022 0.000 0.922 58 D HN 0.540 nan 8.370 nan 0.000 0.516 59 G N 0.489 109.271 108.800 -0.030 0.000 2.258 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 59 G C 0.058 174.924 174.900 -0.055 0.000 1.021 59 G CA 0.379 45.447 45.100 -0.054 0.000 0.798 59 G HN 0.372 nan 8.290 nan 0.000 0.507 60 K N -1.644 118.729 120.400 -0.043 0.000 2.295 60 K HA 0.580 4.900 4.320 -0.000 0.000 0.239 60 K C 0.623 177.196 176.600 -0.045 0.000 0.991 60 K CA -1.010 55.288 56.287 0.019 0.000 0.845 60 K CB 1.003 33.554 32.500 0.085 0.000 1.197 60 K HN 0.032 nan 8.250 nan 0.000 0.441 61 Y N 0.151 120.481 120.300 0.050 0.000 2.231 61 Y HA 0.132 4.682 4.550 -0.000 0.000 0.294 61 Y C 1.141 177.096 175.900 0.092 0.000 1.120 61 Y CA 1.168 59.297 58.100 0.049 0.000 1.141 61 Y CB 0.541 39.028 38.460 0.044 0.000 1.022 61 Y HN 0.813 nan 8.280 nan 0.000 0.523 62 G N -0.575 108.406 108.800 0.301 0.000 2.163 62 G HA2 0.490 4.450 3.960 -0.000 0.000 0.191 62 G HA3 0.490 4.450 3.960 -0.000 0.000 0.191 62 G C -1.713 173.425 174.900 0.396 0.000 1.517 62 G CA -0.411 44.886 45.100 0.329 0.000 1.024 62 G HN 0.414 nan 8.290 nan 0.000 0.664 63 A N 2.409 125.430 122.820 0.336 0.000 2.587 63 A HA 0.942 5.261 4.320 -0.000 0.000 0.293 63 A C -0.402 177.004 177.584 -0.296 0.000 1.087 63 A CA -0.823 51.263 52.037 0.081 0.000 0.692 63 A CB 1.877 20.890 19.000 0.023 0.000 1.291 63 A HN 1.008 nan 8.150 nan 0.000 0.407 64 R N 1.293 121.291 120.500 -0.835 0.000 2.393 64 R HA 0.280 4.619 4.340 -0.000 0.000 0.310 64 R C -1.135 174.877 176.300 -0.481 0.000 0.968 64 R CA -0.511 54.957 56.100 -1.054 0.000 0.867 64 R CB 0.925 30.202 30.300 -1.706 0.000 1.124 64 R HN 0.851 nan 8.270 nan 0.000 0.450 65 D N 3.409 123.620 120.400 -0.315 0.000 2.371 65 D HA 0.024 4.664 4.640 -0.000 0.000 0.256 65 D C 0.740 176.941 176.300 -0.166 0.000 1.193 65 D CA 0.190 54.084 54.000 -0.176 0.000 0.881 65 D CB 1.561 42.297 40.800 -0.106 0.000 1.143 65 D HN 0.703 nan 8.370 nan 0.000 0.473 66 A N 4.528 127.270 122.820 -0.129 0.000 2.024 66 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 66 A C 1.559 179.102 177.584 -0.068 0.000 1.164 66 A CA 1.321 53.299 52.037 -0.098 0.000 0.643 66 A CB 0.061 19.019 19.000 -0.070 0.000 0.806 66 A HN 0.638 nan 8.150 nan 0.000 0.451 67 D N -1.184 119.181 120.400 -0.058 0.000 2.269 67 D HA -0.059 4.581 4.640 -0.000 0.000 0.220 67 D C 2.191 178.469 176.300 -0.036 0.000 0.962 67 D CA 1.940 55.917 54.000 -0.039 0.000 0.884 67 D CB -0.616 40.166 40.800 -0.030 0.000 1.023 67 D HN 0.588 nan 8.370 nan 0.000 0.484 68 T N -1.233 113.296 114.554 -0.042 0.000 3.067 68 T HA 0.056 4.406 4.350 -0.000 0.000 0.257 68 T C 0.987 175.671 174.700 -0.026 0.000 1.105 68 T CA 0.319 62.401 62.100 -0.030 0.000 1.104 68 T CB 0.149 68.999 68.868 -0.030 0.000 0.925 68 T HN 0.093 nan 8.240 nan 0.000 0.498 69 K N 0.191 120.553 120.400 -0.063 0.000 3.407 69 K HA -0.131 4.189 4.320 -0.000 0.000 0.312 69 K C -0.318 176.250 176.600 -0.053 0.000 1.302 69 K CA 0.654 56.893 56.287 -0.079 0.000 0.931 69 K CB -2.165 30.329 32.500 -0.009 0.000 1.257 69 K HN 0.531 nan 8.250 nan 0.000 0.454 70 I N 0.711 121.265 120.570 -0.027 0.000 2.428 70 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 70 I C 0.495 176.650 176.117 0.064 0.000 1.019 70 I CA -0.356 61.010 61.300 0.110 0.000 1.351 70 I CB 0.391 38.422 38.000 0.051 0.000 1.412 70 I HN 0.000 nan 8.210 nan 0.000 0.513 71 W N 6.162 127.626 121.300 0.274 0.000 2.351 71 W HA 0.232 4.893 4.660 0.000 0.000 0.311 71 W C 0.401 177.044 176.519 0.206 0.000 1.168 71 W CA -0.184 57.267 57.345 0.176 0.000 1.200 71 W CB 0.755 30.252 29.460 0.061 0.000 1.221 71 W HN 0.518 nan 8.180 nan 0.000 0.519 72 N N 1.661 120.563 118.700 0.336 0.000 2.725 72 N HA 0.783 5.523 4.740 -0.000 0.000 0.312 72 N C 0.626 176.269 175.510 0.221 0.000 1.295 72 N CA 0.092 53.279 53.050 0.230 0.000 0.914 72 N CB -0.095 38.469 38.487 0.128 0.000 1.177 72 N HN 0.683 nan 8.380 nan 0.000 0.601 73 G N -0.750 108.133 108.800 0.137 0.000 2.601 73 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 73 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 73 G C 0.674 175.612 174.900 0.063 0.000 1.289 73 G CA 0.569 45.723 45.100 0.090 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.663 118.945 119.600 0.014 0.000 2.159 74 M HA -0.097 4.382 4.480 -0.000 0.000 0.263 74 M C 2.798 179.082 176.300 -0.026 0.000 1.063 74 M CA 1.964 57.249 55.300 -0.024 0.000 1.110 74 M CB -0.535 32.029 32.600 -0.060 0.000 1.374 74 M HN 0.372 nan 8.290 nan 0.000 0.411 75 V N 0.303 120.220 119.914 0.005 0.000 2.343 75 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 75 V C 2.587 178.608 176.094 -0.122 0.000 1.051 75 V CA 2.226 64.461 62.300 -0.109 0.000 1.036 75 V CB -1.627 30.143 31.823 -0.089 0.000 0.654 75 V HN 0.628 nan 8.190 nan 0.000 0.451 76 G N -0.533 108.315 108.800 0.080 0.000 2.418 76 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 76 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 76 G C 1.438 176.408 174.900 0.116 0.000 1.158 76 G CA 0.822 46.027 45.100 0.174 0.000 0.771 76 G HN 0.575 nan 8.290 nan 0.000 0.545 77 E N 0.080 120.325 120.200 0.076 0.000 2.160 77 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 77 E C 2.551 179.134 176.600 -0.029 0.000 0.991 77 E CA 0.541 56.971 56.400 0.050 0.000 0.810 77 E CB -0.156 29.551 29.700 0.011 0.000 0.742 77 E HN 0.430 nan 8.360 nan 0.000 0.466 78 L N 0.319 121.474 121.223 -0.112 0.000 2.068 78 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 78 L C 2.524 179.253 176.870 -0.235 0.000 1.076 78 L CA 0.531 55.268 54.840 -0.173 0.000 0.753 78 L CB -0.387 41.536 42.059 -0.227 0.000 0.910 78 L HN 0.002 nan 8.230 nan 0.000 0.439 79 V N -0.849 118.845 119.914 -0.366 0.000 2.392 79 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 79 V C 1.808 177.576 176.094 -0.543 0.000 1.059 79 V CA 1.815 63.783 62.300 -0.553 0.000 1.051 79 V CB -0.638 30.678 31.823 -0.844 0.000 0.658 79 V HN 0.377 nan 8.190 nan 0.000 0.455 80 Y N 0.085 120.362 120.300 -0.038 0.000 2.468 80 Y HA 0.462 5.012 4.550 -0.000 0.000 0.268 80 Y C 1.833 177.716 175.900 -0.028 0.000 1.177 80 Y CA 0.054 58.144 58.100 -0.017 0.000 1.265 80 Y CB -0.245 38.219 38.460 0.008 0.000 1.103 80 Y HN 0.299 nan 8.280 nan 0.000 0.522 81 G N 0.206 109.016 108.800 0.018 0.000 2.143 81 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 81 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 81 G C 1.278 176.185 174.900 0.012 0.000 0.991 81 G CA 0.450 45.549 45.100 -0.002 0.000 0.689 81 G HN 0.241 nan 8.290 nan 0.000 0.522 82 K N -0.327 120.092 120.400 0.032 0.000 2.365 82 K HA 0.488 4.808 4.320 -0.000 0.000 0.197 82 K C 1.182 177.779 176.600 -0.006 0.000 1.042 82 K CA 1.238 57.539 56.287 0.023 0.000 0.987 82 K CB 0.279 32.807 32.500 0.046 0.000 0.779 82 K HN 1.165 nan 8.250 nan 0.000 0.484 83 A N 0.596 123.400 122.820 -0.027 0.000 2.539 83 A HA 0.442 4.762 4.320 -0.000 0.000 0.296 83 A C -0.482 177.057 177.584 -0.075 0.000 1.073 83 A CA -0.666 51.343 52.037 -0.048 0.000 0.700 83 A CB 1.231 20.200 19.000 -0.052 0.000 1.296 83 A HN -0.076 nan 8.150 nan 0.000 0.405 84 D N -0.042 120.304 120.400 -0.091 0.000 2.355 84 D HA 0.215 4.855 4.640 -0.000 0.000 0.206 84 D C 0.082 176.294 176.300 -0.147 0.000 1.010 84 D CA 1.126 55.051 54.000 -0.125 0.000 0.875 84 D CB 0.817 41.527 40.800 -0.150 0.000 0.966 84 D HN 0.479 nan 8.370 nan 0.000 0.512 85 I N -0.285 120.207 120.570 -0.131 0.000 2.842 85 I HA 0.434 4.604 4.170 -0.000 0.000 0.297 85 I C -2.045 174.016 176.117 -0.093 0.000 1.380 85 I CA -0.832 60.393 61.300 -0.125 0.000 1.018 85 I CB 2.142 40.056 38.000 -0.142 0.000 1.311 85 I HN -0.200 nan 8.210 nan 0.000 0.439 86 A N 7.757 130.527 122.820 -0.082 0.000 2.304 86 A HA 0.796 5.116 4.320 -0.000 0.000 0.314 86 A C -1.050 176.525 177.584 -0.014 0.000 1.187 86 A CA -0.408 51.594 52.037 -0.057 0.000 0.810 86 A CB 0.682 19.645 19.000 -0.062 0.000 1.183 86 A HN 0.564 nan 8.150 nan 0.000 0.487 87 I N 2.624 123.176 120.570 -0.030 0.000 2.537 87 I HA 0.589 4.759 4.170 -0.000 0.000 0.276 87 I C 0.226 176.327 176.117 -0.027 0.000 1.063 87 I CA 0.119 61.401 61.300 -0.030 0.000 1.144 87 I CB 1.114 39.061 38.000 -0.089 0.000 1.252 87 I HN 0.808 nan 8.210 nan 0.000 0.480 88 A N 7.390 130.237 122.820 0.045 0.000 2.536 88 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 88 A C -2.792 174.767 177.584 -0.041 0.000 1.119 88 A CA -0.874 51.149 52.037 -0.023 0.000 0.654 88 A CB 1.211 20.144 19.000 -0.113 0.000 1.291 88 A HN 0.308 nan 8.150 nan 0.000 0.439 89 P HA 0.280 nan 4.420 nan 0.000 0.226 89 P C -0.854 175.993 177.300 -0.755 0.000 1.783 89 P CA 0.188 62.520 63.100 -1.281 0.000 0.980 89 P CB -0.401 30.190 31.700 -1.848 0.000 1.967 90 L N 2.144 123.252 121.223 -0.192 0.000 2.255 90 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 90 L C 0.108 177.084 176.870 0.178 0.000 1.046 90 L CA 0.081 55.005 54.840 0.140 0.000 0.816 90 L CB 0.696 42.926 42.059 0.286 0.000 1.197 90 L HN -0.040 nan 8.230 nan 0.000 0.427 91 T N 6.334 120.973 114.554 0.141 0.000 2.888 91 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 91 T C 0.556 175.105 174.700 -0.252 0.000 1.001 91 T CA 0.117 62.227 62.100 0.017 0.000 1.147 91 T CB -0.010 68.843 68.868 -0.025 0.000 0.931 91 T HN 0.403 nan 8.240 nan 0.000 0.541 92 I N 4.523 124.769 120.570 -0.541 0.000 2.436 92 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 92 I C 1.101 176.954 176.117 -0.441 0.000 1.083 92 I CA -0.083 60.626 61.300 -0.985 0.000 1.372 92 I CB 0.117 37.616 38.000 -0.834 0.000 1.408 92 I HN 0.719 nan 8.210 nan 0.000 0.516 93 T N 2.745 117.142 114.554 -0.263 0.000 2.901 93 T HA 0.325 4.675 4.350 -0.000 0.000 0.293 93 T C 0.469 175.182 174.700 0.022 0.000 1.084 93 T CA -0.889 61.171 62.100 -0.066 0.000 1.008 93 T CB 1.891 70.769 68.868 0.017 0.000 1.170 93 T HN 0.347 nan 8.240 nan 0.000 0.509 94 L N 2.503 123.742 121.223 0.026 0.000 2.017 94 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 94 L C 2.687 179.614 176.870 0.095 0.000 1.073 94 L CA 2.584 57.454 54.840 0.049 0.000 0.745 94 L CB -1.039 41.036 42.059 0.027 0.000 0.894 94 L HN 0.791 nan 8.230 nan 0.000 0.432 95 V N -2.347 117.644 119.914 0.128 0.000 2.490 95 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 95 V C 2.553 178.789 176.094 0.238 0.000 1.061 95 V CA 1.940 64.367 62.300 0.211 0.000 1.064 95 V CB -1.079 30.901 31.823 0.261 0.000 0.670 95 V HN 0.483 nan 8.190 nan 0.000 0.461 96 R N 0.282 120.900 120.500 0.196 0.000 2.093 96 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 96 R C 2.385 178.712 176.300 0.045 0.000 1.101 96 R CA 1.291 57.428 56.100 0.062 0.000 0.979 96 R CB -0.344 30.119 30.300 0.272 0.000 0.877 96 R HN 0.563 nan 8.270 nan 0.000 0.441 97 E N 1.423 121.744 120.200 0.201 0.000 2.265 97 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 97 E C 1.144 177.762 176.600 0.031 0.000 0.996 97 E CA 1.268 57.769 56.400 0.168 0.000 0.832 97 E CB 0.100 29.904 29.700 0.174 0.000 0.756 97 E HN 0.326 nan 8.360 nan 0.000 0.491 98 E N -0.983 119.229 120.200 0.019 0.000 2.358 98 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 98 E C 1.653 178.215 176.600 -0.062 0.000 1.010 98 E CA 1.070 57.472 56.400 0.003 0.000 0.856 98 E CB 0.412 30.145 29.700 0.055 0.000 0.795 98 E HN 0.369 nan 8.360 nan 0.000 0.504 99 V N -1.773 118.038 119.914 -0.172 0.000 3.612 99 V HA 0.283 4.403 4.120 -0.000 0.000 0.268 99 V C 0.661 176.544 176.094 -0.351 0.000 1.365 99 V CA -0.335 61.790 62.300 -0.292 0.000 1.044 99 V CB -0.171 31.338 31.823 -0.523 0.000 0.820 99 V HN 0.105 nan 8.190 nan 0.000 0.444 100 I N -2.662 117.694 120.570 -0.357 0.000 3.174 100 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 100 I C -1.573 174.340 176.117 -0.339 0.000 1.155 100 I CA -0.839 60.227 61.300 -0.389 0.000 0.977 100 I CB 2.176 39.853 38.000 -0.538 0.000 1.248 100 I HN -0.189 nan 8.210 nan 0.000 0.453 101 D N 1.685 121.887 120.400 -0.330 0.000 2.181 101 D HA 0.568 5.208 4.640 -0.000 0.000 0.248 101 D C -1.333 174.785 176.300 -0.304 0.000 1.020 101 D CA 0.227 54.101 54.000 -0.211 0.000 0.891 101 D CB 2.013 42.743 40.800 -0.117 0.000 1.187 101 D HN 0.282 nan 8.370 nan 0.000 0.443 102 F N 0.420 120.354 119.950 -0.027 0.000 2.532 102 F HA 0.246 4.773 4.527 -0.000 0.000 0.321 102 F C 1.005 176.815 175.800 0.017 0.000 1.089 102 F CA -0.811 57.189 58.000 -0.001 0.000 0.926 102 F CB 1.598 40.596 39.000 -0.004 0.000 1.168 102 F HN 0.137 nan 8.300 nan 0.000 0.459 103 S N 2.339 118.205 115.700 0.278 0.000 2.624 103 S HA 0.413 4.883 4.470 -0.000 0.000 0.263 103 S C -0.063 174.637 174.600 0.166 0.000 1.287 103 S CA -1.015 57.295 58.200 0.184 0.000 0.990 103 S CB 0.659 63.973 63.200 0.190 0.000 0.950 103 S HN 0.392 nan 8.310 nan 0.000 0.561 104 K N 1.906 122.372 120.400 0.110 0.000 2.380 104 K HA 0.247 4.567 4.320 -0.000 0.000 0.267 104 K C -2.293 174.354 176.600 0.077 0.000 0.990 104 K CA -1.725 54.601 56.287 0.065 0.000 0.946 104 K CB -0.403 32.125 32.500 0.047 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.042 nan 4.420 nan 0.000 0.265 105 P C 0.114 177.428 177.300 0.024 0.000 1.193 105 P CA 0.191 63.246 63.100 -0.075 0.000 0.765 105 P CB 0.125 31.720 31.700 -0.175 0.000 0.823 106 F N 0.958 120.960 119.950 0.086 0.000 2.721 106 F HA 0.520 5.047 4.527 -0.000 0.000 0.301 106 F C 0.508 176.381 175.800 0.121 0.000 1.096 106 F CA -0.479 57.593 58.000 0.120 0.000 1.308 106 F CB 0.226 39.337 39.000 0.185 0.000 1.086 106 F HN 0.126 nan 8.300 nan 0.000 0.587 107 M N 1.353 120.801 119.600 -0.254 0.000 2.414 107 M HA 0.421 4.901 4.480 -0.000 0.000 0.287 107 M C -1.220 174.852 176.300 -0.379 0.000 1.181 107 M CA -0.606 54.571 55.300 -0.206 0.000 0.933 107 M CB 2.053 34.586 32.600 -0.111 0.000 1.732 107 M HN 0.106 nan 8.290 nan 0.000 0.486 108 S N 4.988 120.509 115.700 -0.298 0.000 2.617 108 S HA 0.927 5.397 4.470 -0.000 0.000 0.283 108 S C -0.769 173.599 174.600 -0.386 0.000 1.189 108 S CA -0.665 57.341 58.200 -0.323 0.000 1.036 108 S CB 1.713 64.790 63.200 -0.205 0.000 1.014 108 S HN 0.861 nan 8.310 nan 0.000 0.522 109 L N -2.110 118.876 121.223 -0.395 0.000 2.940 109 L HA 0.984 5.324 4.340 -0.000 0.000 0.270 109 L C -0.576 176.115 176.870 -0.299 0.000 1.030 109 L CA -0.469 54.158 54.840 -0.356 0.000 0.928 109 L CB 0.876 42.627 42.059 -0.513 0.000 1.506 109 L HN 1.098 nan 8.230 nan 0.000 0.405 110 G N 0.313 108.965 108.800 -0.246 0.000 2.698 110 G HA2 0.616 4.576 3.960 -0.000 0.000 0.293 110 G HA3 0.616 4.576 3.960 -0.000 0.000 0.293 110 G C -1.240 173.503 174.900 -0.261 0.000 1.437 110 G CA -0.802 44.140 45.100 -0.263 0.000 0.852 110 G HN 0.694 nan 8.290 nan 0.000 0.499 111 I N 1.650 121.995 120.570 -0.374 0.000 2.648 111 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 111 I C 0.947 176.922 176.117 -0.236 0.000 1.153 111 I CA 0.445 61.536 61.300 -0.350 0.000 1.426 111 I CB 1.117 38.762 38.000 -0.592 0.000 1.381 111 I HN 0.615 nan 8.210 nan 0.000 0.571 112 S N 6.203 121.817 115.700 -0.144 0.000 2.685 112 S HA 0.710 5.180 4.470 -0.000 0.000 0.282 112 S C -0.772 173.792 174.600 -0.060 0.000 1.159 112 S CA -0.979 57.171 58.200 -0.083 0.000 0.833 112 S CB 1.727 64.901 63.200 -0.042 0.000 1.151 112 S HN 0.394 nan 8.310 nan 0.000 0.485 113 I N 1.467 122.018 120.570 -0.031 0.000 2.404 113 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 113 I C -0.368 175.757 176.117 0.013 0.000 0.992 113 I CA -0.523 60.761 61.300 -0.026 0.000 1.149 113 I CB 1.753 39.732 38.000 -0.035 0.000 1.315 113 I HN 0.644 nan 8.210 nan 0.000 0.446 114 M N 8.474 128.100 119.600 0.042 0.000 2.227 114 M HA 0.639 5.119 4.480 -0.000 0.000 0.335 114 M C -1.218 175.135 176.300 0.088 0.000 1.053 114 M CA -0.523 54.835 55.300 0.096 0.000 0.973 114 M CB 1.484 34.194 32.600 0.184 0.000 1.623 114 M HN 0.623 nan 8.290 nan 0.000 0.434 115 I N 0.985 121.597 120.570 0.070 0.000 3.002 115 I HA 0.659 4.829 4.170 -0.000 0.000 0.310 115 I C -1.086 175.072 176.117 0.068 0.000 1.087 115 I CA -1.213 60.123 61.300 0.059 0.000 1.017 115 I CB 1.843 39.861 38.000 0.032 0.000 1.226 115 I HN 0.602 nan 8.210 nan 0.000 0.443 116 K N 3.017 123.458 120.400 0.068 0.000 2.298 116 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 116 K C -0.498 176.128 176.600 0.045 0.000 1.032 116 K CA -0.057 56.267 56.287 0.061 0.000 0.958 116 K CB 0.720 33.259 32.500 0.065 0.000 0.978 116 K HN 0.570 nan 8.250 nan 0.000 0.472 117 K N 2.430 122.853 120.400 0.039 0.000 2.511 117 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 117 K C 0.769 177.384 176.600 0.026 0.000 1.008 117 K CA 1.276 57.581 56.287 0.030 0.000 1.050 117 K CB 0.116 32.632 32.500 0.027 0.000 0.889 117 K HN 0.931 nan 8.250 nan 0.000 0.484 118 G N 2.131 110.944 108.800 0.022 0.000 2.213 118 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 118 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 118 G C 0.227 175.137 174.900 0.017 0.000 0.991 118 G CA -0.036 45.075 45.100 0.018 0.000 0.629 118 G HN 0.581 nan 8.290 nan 0.000 0.517 119 T N 4.117 118.684 114.554 0.020 0.000 2.867 119 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 119 T C -1.417 173.288 174.700 0.008 0.000 0.989 119 T CA 0.340 62.451 62.100 0.018 0.000 1.159 119 T CB 1.528 70.409 68.868 0.022 0.000 0.928 119 T HN 0.237 nan 8.240 nan 0.000 0.538 120 P HA 0.256 nan 4.420 nan 0.000 0.225 120 P C -0.858 176.435 177.300 -0.011 0.000 1.768 120 P CA -0.039 63.060 63.100 -0.002 0.000 0.943 120 P CB -0.240 31.459 31.700 -0.001 0.000 1.936 121 I N 1.048 121.609 120.570 -0.014 0.000 2.533 121 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 121 I C 0.884 176.988 176.117 -0.021 0.000 1.056 121 I CA -0.633 60.650 61.300 -0.029 0.000 1.057 121 I CB 2.446 40.418 38.000 -0.047 0.000 1.240 121 I HN 0.050 nan 8.210 nan 0.000 0.423 122 E N 2.695 122.882 120.200 -0.022 0.000 2.606 122 E HA 0.142 4.491 4.350 -0.000 0.000 0.224 122 E C -0.057 176.537 176.600 -0.010 0.000 0.930 122 E CA 0.033 56.426 56.400 -0.012 0.000 1.125 122 E CB 1.189 30.885 29.700 -0.007 0.000 1.123 122 E HN 0.708 nan 8.360 nan 0.000 0.522 123 S N -1.267 114.422 115.700 -0.019 0.000 2.636 123 S HA 0.583 5.053 4.470 -0.000 0.000 0.268 123 S C 0.607 175.198 174.600 -0.015 0.000 1.159 123 S CA -0.338 57.861 58.200 -0.003 0.000 0.815 123 S CB 1.137 64.344 63.200 0.013 0.000 1.130 123 S HN -0.034 nan 8.310 nan 0.000 0.471 124 A N 0.506 123.353 122.820 0.045 0.000 1.930 124 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 124 A C 1.935 179.542 177.584 0.037 0.000 1.175 124 A CA 1.781 53.862 52.037 0.074 0.000 0.627 124 A CB -1.148 18.045 19.000 0.322 0.000 0.815 124 A HN 0.957 nan 8.150 nan 0.000 0.443 125 E N -0.048 120.178 120.200 0.043 0.000 2.077 125 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 125 E C 1.241 177.828 176.600 -0.023 0.000 0.989 125 E CA 1.458 57.865 56.400 0.011 0.000 0.800 125 E CB -0.152 29.549 29.700 0.002 0.000 0.746 125 E HN 0.514 nan 8.360 nan 0.000 0.452 126 D N 0.583 120.961 120.400 -0.037 0.000 2.104 126 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 126 D C 2.116 178.359 176.300 -0.095 0.000 0.994 126 D CA 0.937 54.905 54.000 -0.054 0.000 0.830 126 D CB -0.288 40.481 40.800 -0.050 0.000 0.959 126 D HN 0.250 nan 8.370 nan 0.000 0.452 127 L N 0.853 121.969 121.223 -0.178 0.000 2.017 127 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 127 L C 2.550 179.278 176.870 -0.236 0.000 1.073 127 L CA 1.516 56.144 54.840 -0.352 0.000 0.745 127 L CB -0.586 40.996 42.059 -0.795 0.000 0.894 127 L HN 0.099 nan 8.230 nan 0.000 0.432 128 S N -0.501 115.119 115.700 -0.132 0.000 2.419 128 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 128 S C 1.678 176.287 174.600 0.015 0.000 1.016 128 S CA 0.869 59.082 58.200 0.022 0.000 0.974 128 S CB -0.279 62.966 63.200 0.075 0.000 0.786 128 S HN 0.396 nan 8.310 nan 0.000 0.492 129 K N 1.089 121.479 120.400 -0.015 0.000 2.437 129 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 129 K C 0.116 176.703 176.600 -0.021 0.000 1.024 129 K CA -0.060 56.220 56.287 -0.012 0.000 1.148 129 K CB 0.190 32.682 32.500 -0.012 0.000 0.860 129 K HN 0.712 nan 8.250 nan 0.000 0.515 130 Q N -2.270 117.511 119.800 -0.033 0.000 2.501 130 Q HA 0.242 4.582 4.340 -0.000 0.000 0.288 130 Q C 0.141 176.099 176.000 -0.069 0.000 1.051 130 Q CA -0.886 54.894 55.803 -0.038 0.000 0.788 130 Q CB 1.476 30.195 28.738 -0.032 0.000 1.469 130 Q HN -0.121 nan 8.270 nan 0.000 0.416 131 T N -1.503 113.010 114.554 -0.069 0.000 3.016 131 T HA 0.116 4.466 4.350 -0.000 0.000 0.271 131 T C 0.778 175.442 174.700 -0.060 0.000 0.968 131 T CA 0.672 62.706 62.100 -0.109 0.000 0.891 131 T CB 0.193 69.016 68.868 -0.076 0.000 1.149 131 T HN 0.651 nan 8.240 nan 0.000 0.524 132 E N 1.223 121.407 120.200 -0.027 0.000 2.072 132 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 132 E C 0.175 176.785 176.600 0.016 0.000 0.985 132 E CA 0.988 57.387 56.400 -0.002 0.000 0.801 132 E CB -0.083 29.618 29.700 0.002 0.000 0.750 132 E HN 0.642 nan 8.360 nan 0.000 0.452 133 I N 1.406 121.988 120.570 0.020 0.000 2.312 133 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 133 I C -0.014 176.158 176.117 0.091 0.000 1.008 133 I CA -0.846 60.488 61.300 0.058 0.000 1.226 133 I CB 1.445 39.473 38.000 0.046 0.000 1.371 133 I HN 0.077 nan 8.210 nan 0.000 0.468 134 A N 6.966 129.859 122.820 0.122 0.000 2.332 134 A HA 0.690 5.010 4.320 -0.000 0.000 0.258 134 A C -0.911 176.735 177.584 0.102 0.000 1.087 134 A CA 0.018 52.139 52.037 0.141 0.000 0.802 134 A CB 0.407 19.559 19.000 0.254 0.000 1.042 134 A HN 0.713 nan 8.150 nan 0.000 0.489 135 Y N -2.180 118.129 120.300 0.014 0.000 2.581 135 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 135 Y C -0.015 175.816 175.900 -0.115 0.000 1.108 135 Y CA -0.540 57.387 58.100 -0.289 0.000 1.033 135 Y CB 0.718 39.053 38.460 -0.209 0.000 1.318 135 Y HN 1.106 nan 8.280 nan 0.000 0.459 136 G N 0.052 108.840 108.800 -0.020 0.000 2.782 136 G HA2 0.669 4.629 3.960 -0.000 0.000 0.304 136 G HA3 0.669 4.629 3.960 -0.000 0.000 0.304 136 G C -1.255 173.783 174.900 0.230 0.000 1.315 136 G CA -0.403 44.708 45.100 0.018 0.000 0.791 136 G HN 1.236 nan 8.290 nan 0.000 0.519 137 T N -2.715 112.072 114.554 0.388 0.000 2.804 137 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 137 T C -0.780 174.290 174.700 0.617 0.000 1.099 137 T CA -0.643 61.701 62.100 0.407 0.000 1.011 137 T CB 1.454 70.558 68.868 0.393 0.000 1.291 137 T HN 0.999 nan 8.240 nan 0.000 0.523 138 L N 2.052 123.539 121.223 0.440 0.000 2.490 138 L HA 0.241 4.581 4.340 -0.000 0.000 0.274 138 L C 1.529 178.596 176.870 0.329 0.000 1.201 138 L CA 0.450 55.530 54.840 0.400 0.000 0.869 138 L CB 0.007 42.226 42.059 0.267 0.000 1.123 138 L HN 0.857 nan 8.230 nan 0.000 0.484 139 D N 1.084 121.657 120.400 0.289 0.000 2.228 139 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 139 D C 0.082 176.402 176.300 0.032 0.000 0.988 139 D CA 1.381 55.471 54.000 0.151 0.000 0.864 139 D CB 0.281 41.170 40.800 0.149 0.000 0.928 139 D HN 0.639 nan 8.370 nan 0.000 0.469 140 S N -2.182 113.573 115.700 0.092 0.000 2.536 140 S HA 0.731 5.201 4.470 -0.000 0.000 0.271 140 S C -0.062 174.593 174.600 0.092 0.000 1.134 140 S CA -0.082 58.160 58.200 0.069 0.000 0.897 140 S CB 2.468 65.717 63.200 0.082 0.000 1.094 140 S HN 0.390 nan 8.310 nan 0.000 0.473 141 G N 1.021 109.857 108.800 0.060 0.000 2.359 141 G HA2 0.277 4.237 3.960 -0.000 0.000 0.303 141 G HA3 0.277 4.237 3.960 -0.000 0.000 0.303 141 G C 0.403 175.304 174.900 0.002 0.000 1.293 141 G CA 0.153 45.261 45.100 0.014 0.000 0.964 141 G HN 1.762 nan 8.290 nan 0.000 0.531 142 S N -1.329 114.348 115.700 -0.039 0.000 2.423 142 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 142 S C 2.122 176.720 174.600 -0.003 0.000 1.014 142 S CA 2.567 60.755 58.200 -0.020 0.000 0.965 142 S CB -0.441 62.730 63.200 -0.049 0.000 0.785 142 S HN 0.917 nan 8.310 nan 0.000 0.495 143 T N 2.177 116.727 114.554 -0.007 0.000 2.737 143 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 143 T C 1.757 176.602 174.700 0.242 0.000 1.038 143 T CA 1.523 63.657 62.100 0.057 0.000 1.144 143 T CB -0.286 68.614 68.868 0.053 0.000 0.866 143 T HN 0.548 nan 8.240 nan 0.000 0.434 144 K N 0.770 121.292 120.400 0.203 0.000 2.057 144 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 144 K C 2.235 178.871 176.600 0.060 0.000 1.049 144 K CA 1.166 57.592 56.287 0.232 0.000 0.931 144 K CB 0.038 32.591 32.500 0.088 0.000 0.714 144 K HN 0.111 nan 8.250 nan 0.000 0.440 145 E N 0.175 120.367 120.200 -0.012 0.000 2.153 145 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 145 E C 1.698 178.214 176.600 -0.141 0.000 0.988 145 E CA 0.822 57.154 56.400 -0.114 0.000 0.811 145 E CB -0.309 29.356 29.700 -0.058 0.000 0.746 145 E HN 0.362 nan 8.360 nan 0.000 0.466 146 F N 0.552 120.372 119.950 -0.217 0.000 2.095 146 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 146 F C 1.970 177.529 175.800 -0.402 0.000 1.104 146 F CA 1.407 59.205 58.000 -0.337 0.000 1.232 146 F CB -0.338 38.380 39.000 -0.471 0.000 0.987 146 F HN -0.095 nan 8.300 nan 0.000 0.475 147 F N 0.407 120.310 119.950 -0.079 0.000 2.206 147 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 147 F C 2.687 178.095 175.800 -0.654 0.000 1.090 147 F CA 1.510 59.426 58.000 -0.140 0.000 1.323 147 F CB -0.833 38.339 39.000 0.285 0.000 1.028 147 F HN -0.120 nan 8.300 nan 0.000 0.492 148 R N 0.362 120.272 120.500 -0.984 0.000 2.096 148 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 148 R C 1.968 177.811 176.300 -0.762 0.000 1.127 148 R CA 1.212 56.340 56.100 -1.621 0.000 0.968 148 R CB 0.047 29.651 30.300 -1.159 0.000 0.861 148 R HN 0.071 nan 8.270 nan 0.000 0.440 149 R N -0.013 120.188 120.500 -0.498 0.000 2.223 149 R HA 0.124 4.464 4.340 -0.000 0.000 0.198 149 R C 0.850 176.971 176.300 -0.299 0.000 0.984 149 R CA 0.115 56.020 56.100 -0.325 0.000 1.018 149 R CB -0.407 29.739 30.300 -0.256 0.000 0.945 149 R HN 0.007 nan 8.270 nan 0.000 0.479 150 S N 1.345 116.803 115.700 -0.404 0.000 2.552 150 S HA 0.165 4.635 4.470 -0.000 0.000 0.289 150 S C 1.159 175.680 174.600 -0.133 0.000 1.304 150 S CA 0.705 58.699 58.200 -0.344 0.000 1.063 150 S CB 0.805 63.731 63.200 -0.457 0.000 0.848 150 S HN 0.435 nan 8.310 nan 0.000 0.499 151 K N 4.427 124.766 120.400 -0.103 0.000 2.358 151 K HA 0.364 4.684 4.320 -0.000 0.000 0.197 151 K C 0.577 177.151 176.600 -0.043 0.000 1.025 151 K CA 0.116 56.373 56.287 -0.049 0.000 1.104 151 K CB -0.368 32.103 32.500 -0.049 0.000 0.855 151 K HN 0.819 nan 8.250 nan 0.000 0.531 152 I N 1.682 122.214 120.570 -0.062 0.000 2.598 152 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 152 I C 2.019 178.052 176.117 -0.139 0.000 1.140 152 I CA -0.212 61.004 61.300 -0.141 0.000 1.420 152 I CB 1.250 39.090 38.000 -0.267 0.000 1.387 152 I HN 0.373 nan 8.210 nan 0.000 0.553 153 A N 6.745 129.490 122.820 -0.125 0.000 1.881 153 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 153 A C 2.180 179.735 177.584 -0.048 0.000 1.215 153 A CA 2.327 54.324 52.037 -0.066 0.000 0.648 153 A CB -0.862 18.099 19.000 -0.066 0.000 0.832 153 A HN 0.629 nan 8.150 nan 0.000 0.455 154 V N -0.998 118.816 119.914 -0.167 0.000 2.332 154 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 154 V C 2.381 178.584 176.094 0.182 0.000 1.055 154 V CA 2.232 64.489 62.300 -0.073 0.000 1.038 154 V CB -1.031 30.677 31.823 -0.192 0.000 0.651 154 V HN 0.565 nan 8.190 nan 0.000 0.450 155 F N 0.243 120.325 119.950 0.220 0.000 2.325 155 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 155 F C 2.213 178.254 175.800 0.401 0.000 1.090 155 F CA 1.015 59.242 58.000 0.380 0.000 1.392 155 F CB -1.024 38.090 39.000 0.190 0.000 1.053 155 F HN 0.248 nan 8.300 nan 0.000 0.521 156 D N 0.491 121.120 120.400 0.381 0.000 2.149 156 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 156 D C 2.211 178.727 176.300 0.361 0.000 0.972 156 D CA 1.032 55.237 54.000 0.343 0.000 0.835 156 D CB -0.078 40.836 40.800 0.189 0.000 0.966 156 D HN 0.190 nan 8.370 nan 0.000 0.476 157 K N -0.494 120.075 120.400 0.282 0.000 2.097 157 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 157 K C 2.200 178.993 176.600 0.322 0.000 1.050 157 K CA 0.885 57.316 56.287 0.241 0.000 0.938 157 K CB -0.032 32.570 32.500 0.170 0.000 0.718 157 K HN 0.156 nan 8.250 nan 0.000 0.442 158 M N -0.369 119.487 119.600 0.427 0.000 2.132 158 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 158 M C 2.053 178.624 176.300 0.451 0.000 1.065 158 M CA 1.499 57.107 55.300 0.513 0.000 1.122 158 M CB -0.434 32.478 32.600 0.521 0.000 1.365 158 M HN 0.408 nan 8.290 nan 0.000 0.411 159 W N 1.221 122.705 121.300 0.308 0.000 2.358 159 W HA -0.197 4.463 4.660 -0.000 0.000 0.303 159 W C 1.652 178.268 176.519 0.161 0.000 1.208 159 W CA 1.809 59.300 57.345 0.243 0.000 1.274 159 W CB -0.390 29.246 29.460 0.294 0.000 1.138 159 W HN 0.157 nan 8.180 nan 0.000 0.515 160 T N 0.496 115.084 114.554 0.057 0.000 2.759 160 T HA -0.323 4.027 4.350 -0.000 0.000 0.269 160 T C 1.315 175.924 174.700 -0.152 0.000 1.042 160 T CA 2.115 64.154 62.100 -0.101 0.000 1.140 160 T CB -0.876 68.033 68.868 0.067 0.000 0.864 160 T HN 0.417 nan 8.240 nan 0.000 0.455 161 Y N 1.527 121.748 120.300 -0.132 0.000 2.153 161 Y HA 0.001 4.551 4.550 -0.000 0.000 0.289 161 Y C 2.271 177.983 175.900 -0.312 0.000 1.127 161 Y CA 1.129 59.116 58.100 -0.188 0.000 1.131 161 Y CB -0.530 37.837 38.460 -0.154 0.000 0.995 161 Y HN 0.085 nan 8.280 nan 0.000 0.505 162 M N 1.004 120.106 119.600 -0.831 0.000 2.108 162 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 162 M C 2.355 178.232 176.300 -0.705 0.000 1.066 162 M CA 2.342 57.064 55.300 -0.963 0.000 1.107 162 M CB -0.523 31.782 32.600 -0.491 0.000 1.356 162 M HN 0.380 nan 8.290 nan 0.000 0.406 163 R N 0.331 120.409 120.500 -0.705 0.000 2.152 163 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 163 R C 1.587 177.681 176.300 -0.343 0.000 1.117 163 R CA 1.866 57.604 56.100 -0.603 0.000 0.981 163 R CB -0.626 29.007 30.300 -1.112 0.000 0.870 163 R HN 0.422 nan 8.270 nan 0.000 0.451 164 S N -0.675 114.793 115.700 -0.386 0.000 2.603 164 S HA 0.433 4.903 4.470 -0.000 0.000 0.232 164 S C 0.609 175.039 174.600 -0.283 0.000 1.016 164 S CA -0.327 57.717 58.200 -0.259 0.000 0.976 164 S CB 0.707 63.792 63.200 -0.192 0.000 0.921 164 S HN 0.449 nan 8.310 nan 0.000 0.516 165 A N 2.283 124.820 122.820 -0.472 0.000 2.462 165 A HA 0.514 4.834 4.320 -0.000 0.000 0.243 165 A C 0.301 177.729 177.584 -0.260 0.000 1.076 165 A CA -0.258 51.500 52.037 -0.464 0.000 0.773 165 A CB 0.037 18.503 19.000 -0.890 0.000 1.010 165 A HN 0.732 nan 8.150 nan 0.000 0.493 166 E N 2.424 122.531 120.200 -0.155 0.000 2.321 166 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 166 E C -2.725 173.839 176.600 -0.060 0.000 0.902 166 E CA -1.729 54.612 56.400 -0.098 0.000 0.758 166 E CB 0.611 30.268 29.700 -0.071 0.000 1.213 166 E HN 0.577 nan 8.360 nan 0.000 0.426 167 P HA -0.010 nan 4.420 nan 0.000 0.270 167 P C -0.037 177.207 177.300 -0.093 0.000 1.227 167 P CA -0.444 62.619 63.100 -0.062 0.000 0.788 167 P CB 0.865 32.533 31.700 -0.053 0.000 0.926 168 S N -0.418 115.236 115.700 -0.077 0.000 2.561 168 S HA 0.006 4.476 4.470 -0.000 0.000 0.294 168 S C 1.130 175.641 174.600 -0.149 0.000 1.294 168 S CA -0.172 57.973 58.200 -0.091 0.000 1.055 168 S CB -0.110 63.103 63.200 0.022 0.000 0.819 168 S HN 0.367 nan 8.310 nan 0.000 0.503 169 V N 2.832 122.552 119.914 -0.323 0.000 3.621 169 V HA 0.462 4.582 4.120 -0.000 0.000 0.285 169 V C 0.014 175.978 176.094 -0.217 0.000 1.346 169 V CA -0.241 61.908 62.300 -0.251 0.000 1.104 169 V CB -0.994 30.611 31.823 -0.363 0.000 0.913 169 V HN 0.603 nan 8.190 nan 0.000 0.432 170 F N 1.956 121.963 119.950 0.096 0.000 2.385 170 F HA 0.704 5.231 4.527 -0.000 0.000 0.336 170 F C 0.321 176.189 175.800 0.113 0.000 1.100 170 F CA -0.879 57.209 58.000 0.147 0.000 1.116 170 F CB 1.592 40.662 39.000 0.115 0.000 1.166 170 F HN 0.045 nan 8.300 nan 0.000 0.511 171 V N -0.200 119.920 119.914 0.343 0.000 2.919 171 V HA 0.825 4.944 4.120 -0.000 0.000 0.316 171 V C 0.580 176.790 176.094 0.193 0.000 1.077 171 V CA -0.761 61.649 62.300 0.184 0.000 0.977 171 V CB 1.143 33.012 31.823 0.076 0.000 1.039 171 V HN 0.808 nan 8.190 nan 0.000 0.441 172 R N 0.891 121.466 120.500 0.124 0.000 2.119 172 R HA 0.359 4.699 4.340 -0.000 0.000 0.222 172 R C 1.149 177.532 176.300 0.138 0.000 1.088 172 R CA 1.528 57.700 56.100 0.120 0.000 0.984 172 R CB -1.036 29.311 30.300 0.079 0.000 0.884 172 R HN 1.325 nan 8.270 nan 0.000 0.447 173 T N -6.024 108.607 114.554 0.128 0.000 2.864 173 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 173 T C 0.829 175.624 174.700 0.159 0.000 1.166 173 T CA 0.188 62.377 62.100 0.148 0.000 1.007 173 T CB 1.630 70.560 68.868 0.103 0.000 1.219 173 T HN -0.009 nan 8.240 nan 0.000 0.506 174 T N 1.253 115.933 114.554 0.211 0.000 2.720 174 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 174 T C 2.393 177.167 174.700 0.124 0.000 1.037 174 T CA 1.823 64.075 62.100 0.252 0.000 1.144 174 T CB -0.872 68.166 68.868 0.285 0.000 0.864 174 T HN 0.867 nan 8.240 nan 0.000 0.444 175 A N 1.209 124.090 122.820 0.101 0.000 1.940 175 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 175 A C 2.197 179.779 177.584 -0.003 0.000 1.176 175 A CA 2.020 54.092 52.037 0.059 0.000 0.631 175 A CB -0.595 18.441 19.000 0.060 0.000 0.814 175 A HN 0.635 nan 8.150 nan 0.000 0.446 176 E N -0.739 119.448 120.200 -0.022 0.000 2.107 176 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 176 E C 2.080 178.566 176.600 -0.189 0.000 0.982 176 E CA 0.845 57.200 56.400 -0.074 0.000 0.809 176 E CB -0.372 29.303 29.700 -0.042 0.000 0.756 176 E HN 0.523 nan 8.360 nan 0.000 0.459 177 G N 0.465 109.067 108.800 -0.331 0.000 2.418 177 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 177 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 177 G C 1.631 176.247 174.900 -0.472 0.000 1.158 177 G CA 0.877 45.485 45.100 -0.819 0.000 0.771 177 G HN 0.212 nan 8.290 nan 0.000 0.545 178 V N 1.569 121.355 119.914 -0.213 0.000 2.358 178 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 178 V C 3.329 179.412 176.094 -0.019 0.000 1.047 178 V CA 1.961 64.249 62.300 -0.020 0.000 1.035 178 V CB -0.866 30.989 31.823 0.054 0.000 0.658 178 V HN 0.464 nan 8.190 nan 0.000 0.452 179 A N -0.062 122.729 122.820 -0.047 0.000 1.940 179 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 179 A C 2.401 179.950 177.584 -0.058 0.000 1.176 179 A CA 2.162 54.175 52.037 -0.040 0.000 0.631 179 A CB -0.570 18.403 19.000 -0.045 0.000 0.814 179 A HN 0.491 nan 8.150 nan 0.000 0.446 180 R N -0.609 119.818 120.500 -0.121 0.000 2.092 180 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 180 R C 1.927 178.218 176.300 -0.015 0.000 1.119 180 R CA 1.542 57.530 56.100 -0.186 0.000 0.970 180 R CB -0.326 29.680 30.300 -0.491 0.000 0.864 180 R HN 0.313 nan 8.270 nan 0.000 0.440 181 V N 0.859 120.848 119.914 0.124 0.000 2.307 181 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 181 V C 2.311 178.472 176.094 0.113 0.000 1.045 181 V CA 1.897 64.331 62.300 0.223 0.000 1.024 181 V CB -0.452 31.499 31.823 0.214 0.000 0.651 181 V HN 0.369 nan 8.190 nan 0.000 0.449 182 R N 0.406 120.945 120.500 0.064 0.000 2.120 182 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 182 R C 2.228 178.545 176.300 0.029 0.000 1.123 182 R CA 1.677 57.802 56.100 0.042 0.000 0.975 182 R CB -0.299 30.017 30.300 0.027 0.000 0.866 182 R HN 0.556 nan 8.270 nan 0.000 0.446 183 K N 0.053 120.462 120.400 0.015 0.000 2.358 183 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 183 K C 1.245 177.851 176.600 0.009 0.000 1.025 183 K CA 0.343 56.632 56.287 0.004 0.000 1.104 183 K CB 0.510 33.000 32.500 -0.017 0.000 0.855 183 K HN 0.012 nan 8.250 nan 0.000 0.531 184 S N 1.163 116.883 115.700 0.033 0.000 2.597 184 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 184 S C 0.001 174.637 174.600 0.060 0.000 0.955 184 S CA -0.193 58.037 58.200 0.049 0.000 0.933 184 S CB -0.190 63.067 63.200 0.095 0.000 0.788 184 S HN 0.609 nan 8.310 nan 0.000 0.488 185 K N 0.629 121.057 120.400 0.048 0.000 2.975 185 K HA -0.242 4.078 4.320 -0.000 0.000 0.257 185 K C 0.866 177.497 176.600 0.051 0.000 1.005 185 K CA 0.351 56.663 56.287 0.042 0.000 0.738 185 K CB -2.126 30.393 32.500 0.031 0.000 1.236 185 K HN 0.627 nan 8.250 nan 0.000 0.483 186 G N -0.179 108.663 108.800 0.068 0.000 2.176 186 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 186 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 186 G C 0.543 175.490 174.900 0.079 0.000 0.979 186 G CA 0.473 45.614 45.100 0.068 0.000 0.641 186 G HN 0.212 nan 8.290 nan 0.000 0.530 187 K N -0.733 119.727 120.400 0.100 0.000 2.417 187 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 187 K C -0.150 176.565 176.600 0.193 0.000 1.023 187 K CA -0.119 56.235 56.287 0.111 0.000 1.122 187 K CB 0.254 32.806 32.500 0.088 0.000 0.850 187 K HN 0.594 nan 8.250 nan 0.000 0.521 188 Y N 0.013 120.349 120.300 0.059 0.000 2.433 188 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 188 Y C -1.500 174.468 175.900 0.114 0.000 1.026 188 Y CA -1.286 56.865 58.100 0.085 0.000 1.037 188 Y CB 1.552 40.044 38.460 0.054 0.000 1.245 188 Y HN -0.028 nan 8.280 nan 0.000 0.443 189 A N 4.823 127.414 122.820 -0.383 0.000 2.355 189 A HA 0.678 4.998 4.320 -0.000 0.000 0.324 189 A C -2.455 174.899 177.584 -0.384 0.000 1.117 189 A CA -0.583 51.323 52.037 -0.217 0.000 0.785 189 A CB 0.983 19.918 19.000 -0.107 0.000 1.254 189 A HN 0.688 nan 8.150 nan 0.000 0.453 190 Y N 1.604 121.771 120.300 -0.221 0.000 2.341 190 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 190 Y C -1.035 174.866 175.900 0.002 0.000 0.965 190 Y CA -1.203 56.840 58.100 -0.094 0.000 1.108 190 Y CB 1.428 39.959 38.460 0.118 0.000 1.180 190 Y HN 0.561 nan 8.280 nan 0.000 0.458 191 L N 8.122 129.142 121.223 -0.337 0.000 2.257 191 L HA 0.557 4.897 4.340 -0.000 0.000 0.290 191 L C -0.628 175.928 176.870 -0.522 0.000 1.044 191 L CA -0.386 54.289 54.840 -0.274 0.000 0.810 191 L CB 0.461 42.484 42.059 -0.061 0.000 1.193 191 L HN 0.663 nan 8.230 nan 0.000 0.425 192 L N -0.081 120.926 121.223 -0.358 0.000 2.491 192 L HA 0.610 4.950 4.340 -0.000 0.000 0.254 192 L C -0.832 175.974 176.870 -0.107 0.000 1.048 192 L CA -1.111 53.561 54.840 -0.281 0.000 0.855 192 L CB 1.819 43.714 42.059 -0.274 0.000 1.466 192 L HN 0.333 nan 8.230 nan 0.000 0.409 193 E N 0.859 121.033 120.200 -0.043 0.000 2.415 193 E HA 0.032 4.381 4.350 -0.000 0.000 0.263 193 E C 0.934 177.565 176.600 0.051 0.000 0.995 193 E CA 0.512 56.901 56.400 -0.019 0.000 0.915 193 E CB 1.216 30.942 29.700 0.044 0.000 0.951 193 E HN 0.769 nan 8.360 nan 0.000 0.449 194 S N 2.091 117.791 115.700 0.000 0.000 2.392 194 S HA -0.278 4.192 4.470 -0.000 0.000 0.232 194 S C 1.920 176.616 174.600 0.159 0.000 1.041 194 S CA 1.952 60.181 58.200 0.048 0.000 1.026 194 S CB -0.816 62.373 63.200 -0.019 0.000 0.845 194 S HN 0.713 nan 8.310 nan 0.000 0.465 195 T N 0.454 115.124 114.554 0.193 0.000 2.708 195 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 195 T C 1.752 176.824 174.700 0.621 0.000 1.037 195 T CA 1.614 63.950 62.100 0.394 0.000 1.146 195 T CB -0.600 68.545 68.868 0.461 0.000 0.865 195 T HN 0.310 nan 8.240 nan 0.000 0.435 196 M N 1.943 121.831 119.600 0.480 0.000 2.132 196 M HA 0.099 4.579 4.480 -0.000 0.000 0.263 196 M C 2.292 178.814 176.300 0.369 0.000 1.065 196 M CA 0.975 56.530 55.300 0.425 0.000 1.122 196 M CB -0.994 31.822 32.600 0.359 0.000 1.365 196 M HN 0.204 nan 8.290 nan 0.000 0.411 197 N N 0.572 119.446 118.700 0.290 0.000 2.069 197 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 197 N C 1.526 177.183 175.510 0.246 0.000 1.031 197 N CA 1.624 54.811 53.050 0.228 0.000 0.852 197 N CB -0.074 38.507 38.487 0.156 0.000 1.018 197 N HN 0.473 nan 8.380 nan 0.000 0.423 198 E N -1.291 119.101 120.200 0.321 0.000 2.110 198 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 198 E C 1.670 178.517 176.600 0.413 0.000 0.988 198 E CA 0.959 57.591 56.400 0.388 0.000 0.804 198 E CB -0.233 29.747 29.700 0.467 0.000 0.745 198 E HN 0.500 nan 8.360 nan 0.000 0.458 199 Y N 1.364 121.806 120.300 0.236 0.000 2.133 199 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 199 Y C 1.961 177.829 175.900 -0.052 0.000 1.134 199 Y CA 1.244 59.250 58.100 -0.158 0.000 1.133 199 Y CB -0.145 37.979 38.460 -0.560 0.000 0.987 199 Y HN -0.065 nan 8.280 nan 0.000 0.502 200 I N 1.113 121.599 120.570 -0.140 0.000 2.335 200 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 200 I C 2.383 178.429 176.117 -0.118 0.000 1.129 200 I CA 1.802 62.983 61.300 -0.197 0.000 1.402 200 I CB -1.393 36.636 38.000 0.049 0.000 1.069 200 I HN 0.459 nan 8.210 nan 0.000 0.424 201 E N 0.658 120.857 120.200 -0.002 0.000 2.265 201 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 201 E C 1.089 177.694 176.600 0.009 0.000 0.996 201 E CA 0.860 57.281 56.400 0.035 0.000 0.832 201 E CB 0.257 30.017 29.700 0.099 0.000 0.756 201 E HN 0.413 nan 8.360 nan 0.000 0.491 202 Q N 0.544 120.321 119.800 -0.037 0.000 2.211 202 Q HA 0.162 4.502 4.340 -0.000 0.000 0.231 202 Q C -0.521 175.401 176.000 -0.130 0.000 0.865 202 Q CA 0.087 55.874 55.803 -0.027 0.000 0.997 202 Q CB 0.702 29.481 28.738 0.068 0.000 1.101 202 Q HN 0.031 nan 8.270 nan 0.000 0.468 203 R N 0.571 120.963 120.500 -0.181 0.000 2.562 203 R HA 0.418 4.758 4.340 -0.000 0.000 0.298 203 R C 0.058 176.304 176.300 -0.089 0.000 0.961 203 R CA -0.644 55.342 56.100 -0.189 0.000 0.881 203 R CB 1.665 31.774 30.300 -0.318 0.000 1.159 203 R HN -0.001 nan 8.270 nan 0.000 0.450 204 K N 2.802 123.169 120.400 -0.057 0.000 2.380 204 K HA 0.071 4.391 4.320 -0.000 0.000 0.267 204 K C -1.354 175.233 176.600 -0.022 0.000 0.990 204 K CA -1.002 55.269 56.287 -0.026 0.000 0.946 204 K CB 0.484 32.976 32.500 -0.014 0.000 0.937 204 K HN 0.318 nan 8.250 nan 0.000 0.491 205 P HA 0.061 nan 4.420 nan 0.000 0.258 205 P C -0.703 176.598 177.300 0.001 0.000 1.403 205 P CA -0.005 63.094 63.100 -0.002 0.000 0.826 205 P CB -0.520 31.182 31.700 0.004 0.000 1.414 206 c N 1.185 119.782 118.600 -0.005 0.000 4.028 206 c HA -0.123 4.447 4.570 -0.000 0.000 0.300 206 c C 1.109 175.207 174.090 0.013 0.000 1.399 206 c CA 1.020 57.350 56.329 0.002 0.000 2.051 206 c CB -3.073 39.440 42.510 0.005 0.000 1.318 206 c HN 0.534 nan 8.230 nan 0.000 0.696 207 D N -0.584 119.826 120.400 0.016 0.000 2.440 207 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 207 D C 0.524 176.845 176.300 0.035 0.000 1.150 207 D CA 0.715 54.729 54.000 0.024 0.000 0.832 207 D CB 0.077 40.891 40.800 0.023 0.000 0.992 207 D HN 0.697 nan 8.370 nan 0.000 0.502 208 T N -1.816 112.761 114.554 0.038 0.000 2.930 208 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 208 T C -0.043 174.689 174.700 0.053 0.000 1.052 208 T CA -0.976 61.157 62.100 0.054 0.000 1.017 208 T CB 2.328 71.238 68.868 0.070 0.000 1.137 208 T HN 0.250 nan 8.240 nan 0.000 0.511 209 M N -0.094 119.542 119.600 0.060 0.000 2.471 209 M HA 0.576 5.056 4.480 -0.000 0.000 0.284 209 M C -1.451 174.885 176.300 0.060 0.000 1.203 209 M CA -1.015 54.320 55.300 0.058 0.000 0.915 209 M CB 2.313 34.939 32.600 0.044 0.000 1.734 209 M HN 0.706 nan 8.290 nan 0.000 0.485 210 K N 2.607 123.045 120.400 0.064 0.000 2.276 210 K HA 0.643 4.963 4.320 -0.000 0.000 0.283 210 K C -1.116 175.505 176.600 0.036 0.000 1.044 210 K CA -0.589 55.732 56.287 0.056 0.000 0.944 210 K CB 1.077 33.618 32.500 0.069 0.000 1.012 210 K HN 0.702 nan 8.250 nan 0.000 0.472 211 V N 0.541 120.468 119.914 0.023 0.000 2.876 211 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 211 V C 0.093 176.190 176.094 0.005 0.000 1.085 211 V CA -0.006 62.301 62.300 0.012 0.000 0.945 211 V CB 0.777 32.604 31.823 0.007 0.000 1.017 211 V HN 1.100 nan 8.190 nan 0.000 0.428 212 G N 1.935 110.738 108.800 0.005 0.000 2.828 212 G HA2 0.351 4.311 3.960 -0.000 0.000 0.463 212 G HA3 0.351 4.311 3.960 -0.000 0.000 0.463 212 G C 0.196 175.098 174.900 0.003 0.000 1.394 212 G CA -0.015 45.088 45.100 0.006 0.000 0.862 212 G HN 2.119 nan 8.290 nan 0.000 0.540 213 G N -0.500 108.304 108.800 0.006 0.000 2.547 213 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 213 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 213 G C 0.099 174.989 174.900 -0.016 0.000 1.211 213 G CA -0.191 44.907 45.100 -0.004 0.000 0.950 213 G HN 0.836 nan 8.290 nan 0.000 0.504 214 N N -0.868 117.807 118.700 -0.041 0.000 2.503 214 N HA 0.145 4.884 4.740 -0.000 0.000 0.267 214 N C 1.087 176.543 175.510 -0.090 0.000 1.214 214 N CA -0.617 52.380 53.050 -0.088 0.000 0.959 214 N CB 1.528 39.946 38.487 -0.116 0.000 1.142 214 N HN 0.137 nan 8.380 nan 0.000 0.455 215 L N 0.232 121.340 121.223 -0.191 0.000 2.341 215 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 215 L C 0.568 177.311 176.870 -0.211 0.000 1.115 215 L CA 1.140 55.851 54.840 -0.215 0.000 0.820 215 L CB -0.644 41.044 42.059 -0.618 0.000 0.944 215 L HN 0.663 nan 8.230 nan 0.000 0.452 216 D N -3.814 116.401 120.400 -0.307 0.000 2.759 216 D HA 0.420 5.060 4.640 -0.000 0.000 0.321 216 D C -0.803 175.378 176.300 -0.198 0.000 1.267 216 D CA -0.744 53.123 54.000 -0.222 0.000 0.933 216 D CB 1.400 42.005 40.800 -0.325 0.000 1.431 216 D HN -0.265 nan 8.370 nan 0.000 0.504 217 S N -1.070 114.535 115.700 -0.159 0.000 2.677 217 S HA 0.637 5.107 4.470 -0.000 0.000 0.283 217 S C -1.038 173.457 174.600 -0.175 0.000 1.159 217 S CA -0.692 57.411 58.200 -0.161 0.000 1.001 217 S CB 0.186 63.317 63.200 -0.114 0.000 1.032 217 S HN 0.682 nan 8.310 nan 0.000 0.487 218 K N 2.475 122.738 120.400 -0.229 0.000 2.228 218 K HA 0.858 5.178 4.320 -0.000 0.000 0.261 218 K C -0.277 176.127 176.600 -0.327 0.000 0.941 218 K CA -1.191 54.947 56.287 -0.248 0.000 0.792 218 K CB 0.656 33.008 32.500 -0.247 0.000 1.495 218 K HN 0.650 nan 8.250 nan 0.000 0.387 219 G N -0.422 108.157 108.800 -0.368 0.000 2.684 219 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 219 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 219 G C -2.035 172.582 174.900 -0.472 0.000 1.425 219 G CA -0.640 44.178 45.100 -0.470 0.000 0.822 219 G HN 0.286 nan 8.290 nan 0.000 0.482 220 Y N -0.355 119.629 120.300 -0.526 0.000 2.334 220 Y HA 0.707 5.257 4.550 -0.000 0.000 0.328 220 Y C 0.919 176.425 175.900 -0.656 0.000 1.130 220 Y CA -0.718 57.013 58.100 -0.615 0.000 1.163 220 Y CB 2.060 40.002 38.460 -0.863 0.000 1.207 220 Y HN 0.737 nan 8.280 nan 0.000 0.471 221 G N 2.176 110.958 108.800 -0.030 0.000 2.619 221 G HA2 0.592 4.552 3.960 -0.000 0.000 0.296 221 G HA3 0.592 4.552 3.960 -0.000 0.000 0.296 221 G C -1.516 173.748 174.900 0.607 0.000 1.334 221 G CA -0.843 44.420 45.100 0.272 0.000 0.934 221 G HN 0.358 nan 8.290 nan 0.000 0.476 222 I N 1.251 122.146 120.570 0.543 0.000 2.441 222 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 222 I C 0.769 177.006 176.117 0.200 0.000 1.049 222 I CA -0.650 60.850 61.300 0.335 0.000 1.381 222 I CB 0.853 38.972 38.000 0.198 0.000 1.409 222 I HN 0.529 nan 8.210 nan 0.000 0.523 223 A N 5.601 128.437 122.820 0.026 0.000 2.337 223 A HA 0.862 5.182 4.320 -0.000 0.000 0.329 223 A C 0.027 177.484 177.584 -0.211 0.000 1.146 223 A CA -0.364 51.517 52.037 -0.259 0.000 0.800 223 A CB 1.137 19.820 19.000 -0.528 0.000 1.220 223 A HN 0.783 nan 8.150 nan 0.000 0.472 224 T N -0.311 114.093 114.554 -0.250 0.000 2.896 224 T HA 0.739 5.089 4.350 -0.000 0.000 0.297 224 T C -3.212 171.351 174.700 -0.228 0.000 1.108 224 T CA -2.056 59.926 62.100 -0.196 0.000 1.004 224 T CB 1.545 70.331 68.868 -0.137 0.000 1.159 224 T HN 0.298 nan 8.240 nan 0.000 0.499 225 P HA 0.227 nan 4.420 nan 0.000 0.271 225 P C -0.350 176.848 177.300 -0.170 0.000 1.218 225 P CA -0.493 62.487 63.100 -0.201 0.000 0.780 225 P CB 0.383 31.985 31.700 -0.164 0.000 0.901 226 K N 1.732 122.029 120.400 -0.173 0.000 2.451 226 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 226 K C 1.228 177.770 176.600 -0.097 0.000 1.020 226 K CA 1.170 57.380 56.287 -0.129 0.000 1.008 226 K CB -0.418 32.009 32.500 -0.121 0.000 0.917 226 K HN 0.855 nan 8.250 nan 0.000 0.478 227 G N 1.621 110.376 108.800 -0.076 0.000 2.175 227 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 227 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 227 G C 0.191 175.055 174.900 -0.059 0.000 0.982 227 G CA 0.323 45.388 45.100 -0.059 0.000 0.641 227 G HN 0.615 nan 8.290 nan 0.000 0.527 228 S N 0.411 116.067 115.700 -0.073 0.000 2.560 228 S HA 0.462 4.932 4.470 -0.000 0.000 0.284 228 S C 1.874 176.440 174.600 -0.056 0.000 1.327 228 S CA 0.961 59.116 58.200 -0.075 0.000 1.055 228 S CB 0.923 64.065 63.200 -0.097 0.000 0.868 228 S HN 1.544 nan 8.310 nan 0.000 0.506 229 S N 4.498 120.166 115.700 -0.053 0.000 2.607 229 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 229 S C 1.345 175.929 174.600 -0.028 0.000 0.969 229 S CA 0.146 58.326 58.200 -0.034 0.000 0.927 229 S CB -0.425 62.758 63.200 -0.028 0.000 0.772 229 S HN 0.731 nan 8.310 nan 0.000 0.533 230 L N 0.618 121.811 121.223 -0.051 0.000 2.416 230 L HA 0.286 4.626 4.340 -0.000 0.000 0.216 230 L C 2.774 179.639 176.870 -0.009 0.000 1.098 230 L CA 0.457 55.274 54.840 -0.039 0.000 0.840 230 L CB -0.986 40.999 42.059 -0.123 0.000 0.981 230 L HN 0.468 nan 8.230 nan 0.000 0.462 231 G N 1.160 109.945 108.800 -0.025 0.000 2.553 231 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.218 231 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.218 231 G C 1.305 176.215 174.900 0.016 0.000 1.195 231 G CA 1.591 46.685 45.100 -0.011 0.000 0.779 231 G HN 0.384 nan 8.290 nan 0.000 0.577 232 N N 1.039 119.749 118.700 0.015 0.000 2.084 232 N HA -0.001 4.739 4.740 -0.000 0.000 0.190 232 N C 2.426 177.959 175.510 0.037 0.000 1.030 232 N CA 2.021 55.085 53.050 0.024 0.000 0.849 232 N CB -0.489 38.009 38.487 0.019 0.000 1.012 232 N HN 0.290 nan 8.380 nan 0.000 0.423 233 A N -0.053 122.796 122.820 0.048 0.000 1.902 233 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 233 A C 2.441 180.071 177.584 0.076 0.000 1.181 233 A CA 1.667 53.744 52.037 0.067 0.000 0.623 233 A CB -0.964 18.092 19.000 0.094 0.000 0.818 233 A HN 0.201 nan 8.150 nan 0.000 0.443 234 V N 0.772 120.738 119.914 0.087 0.000 2.343 234 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 234 V C 2.435 178.570 176.094 0.068 0.000 1.051 234 V CA 2.352 64.707 62.300 0.091 0.000 1.036 234 V CB -1.084 30.793 31.823 0.090 0.000 0.654 234 V HN 0.781 nan 8.190 nan 0.000 0.451 235 N N 0.283 119.020 118.700 0.061 0.000 2.084 235 N HA -0.134 4.605 4.740 -0.000 0.000 0.190 235 N C 1.677 177.212 175.510 0.042 0.000 1.030 235 N CA 1.586 54.672 53.050 0.061 0.000 0.849 235 N CB -0.269 38.250 38.487 0.053 0.000 1.012 235 N HN 0.440 nan 8.380 nan 0.000 0.423 236 L N -0.346 120.896 121.223 0.031 0.000 2.131 236 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 236 L C 2.431 179.294 176.870 -0.013 0.000 1.092 236 L CA 1.081 55.929 54.840 0.013 0.000 0.759 236 L CB -0.669 41.400 42.059 0.017 0.000 0.903 236 L HN 0.249 nan 8.230 nan 0.000 0.435 237 A N -0.130 122.684 122.820 -0.010 0.000 1.902 237 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 237 A C 2.356 179.890 177.584 -0.083 0.000 1.181 237 A CA 1.616 53.610 52.037 -0.072 0.000 0.623 237 A CB -0.750 18.239 19.000 -0.017 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.249 120.159 119.914 -0.006 0.000 2.343 238 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 238 V C 2.576 178.682 176.094 0.021 0.000 1.051 238 V CA 2.003 64.324 62.300 0.035 0.000 1.036 238 V CB -0.766 31.126 31.823 0.115 0.000 0.654 238 V HN 0.573 nan 8.190 nan 0.000 0.451 239 L N -0.187 121.043 121.223 0.011 0.000 2.046 239 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 239 L C 2.579 179.433 176.870 -0.026 0.000 1.077 239 L CA 2.041 56.883 54.840 0.004 0.000 0.747 239 L CB -0.674 41.389 42.059 0.005 0.000 0.896 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 K N 0.842 121.201 120.400 -0.068 0.000 2.057 240 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 240 K C 2.144 178.672 176.600 -0.121 0.000 1.049 240 K CA 1.303 57.525 56.287 -0.109 0.000 0.931 240 K CB -0.090 32.296 32.500 -0.190 0.000 0.714 240 K HN 0.217 nan 8.250 nan 0.000 0.440 241 L N 1.001 122.137 121.223 -0.144 0.000 2.131 241 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 241 L C 2.365 179.223 176.870 -0.019 0.000 1.092 241 L CA 1.059 55.840 54.840 -0.098 0.000 0.759 241 L CB -0.556 41.449 42.059 -0.090 0.000 0.903 241 L HN 0.338 nan 8.230 nan 0.000 0.435 242 N N 0.494 119.196 118.700 0.005 0.000 2.135 242 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 242 N C 1.728 177.247 175.510 0.016 0.000 1.027 242 N CA 1.365 54.435 53.050 0.032 0.000 0.849 242 N CB 0.061 38.576 38.487 0.046 0.000 1.002 242 N HN 0.257 nan 8.380 nan 0.000 0.425 243 E N -0.304 119.897 120.200 0.001 0.000 2.204 243 E HA -0.126 4.223 4.350 -0.000 0.000 0.195 243 E C 1.356 177.956 176.600 0.001 0.000 0.990 243 E CA 0.696 57.096 56.400 -0.000 0.000 0.821 243 E CB -0.007 29.689 29.700 -0.006 0.000 0.750 243 E HN 0.548 nan 8.360 nan 0.000 0.477 244 Q N -0.891 118.906 119.800 -0.004 0.000 2.403 244 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 244 Q C 0.958 176.967 176.000 0.015 0.000 0.932 244 Q CA 0.378 56.183 55.803 0.004 0.000 0.945 244 Q CB 0.890 29.627 28.738 -0.002 0.000 1.045 244 Q HN 0.386 nan 8.270 nan 0.000 0.511 245 G N 1.216 110.028 108.800 0.020 0.000 2.162 245 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 245 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 245 G C 0.559 175.483 174.900 0.041 0.000 0.976 245 G CA 0.516 45.635 45.100 0.031 0.000 0.655 245 G HN 0.441 nan 8.290 nan 0.000 0.533 246 L N -0.018 121.225 121.223 0.034 0.000 2.093 246 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 246 L C 2.853 179.755 176.870 0.054 0.000 1.085 246 L CA 1.751 56.612 54.840 0.036 0.000 0.755 246 L CB -0.201 41.868 42.059 0.018 0.000 0.904 246 L HN 0.403 nan 8.230 nan 0.000 0.435 247 L N -0.604 120.664 121.223 0.075 0.000 2.083 247 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 247 L C 2.172 179.156 176.870 0.191 0.000 1.083 247 L CA 1.154 56.084 54.840 0.150 0.000 0.752 247 L CB -0.848 41.329 42.059 0.197 0.000 0.899 247 L HN 0.320 nan 8.230 nan 0.000 0.433 248 D N 0.150 120.627 120.400 0.128 0.000 2.144 248 D HA -0.185 4.454 4.640 -0.000 0.000 0.200 248 D C 2.101 178.482 176.300 0.135 0.000 0.978 248 D CA 1.067 55.137 54.000 0.117 0.000 0.833 248 D CB 0.006 40.851 40.800 0.075 0.000 0.961 248 D HN 0.263 nan 8.370 nan 0.000 0.470 249 K N 0.739 121.205 120.400 0.111 0.000 2.057 249 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 249 K C 2.297 178.982 176.600 0.142 0.000 1.049 249 K CA 0.639 56.987 56.287 0.102 0.000 0.931 249 K CB -0.093 32.447 32.500 0.067 0.000 0.714 249 K HN 0.086 nan 8.250 nan 0.000 0.440 250 L N 0.791 122.114 121.223 0.167 0.000 2.093 250 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 250 L C 2.671 179.864 176.870 0.538 0.000 1.085 250 L CA 1.280 56.272 54.840 0.254 0.000 0.755 250 L CB -0.346 41.704 42.059 -0.015 0.000 0.904 250 L HN 0.261 nan 8.230 nan 0.000 0.435 251 K N 0.103 120.798 120.400 0.492 0.000 2.057 251 K HA -0.152 4.167 4.320 -0.000 0.000 0.206 251 K C 1.924 178.741 176.600 0.363 0.000 1.050 251 K CA 1.183 57.691 56.287 0.369 0.000 0.935 251 K CB 0.092 32.573 32.500 -0.033 0.000 0.715 251 K HN 0.268 nan 8.250 nan 0.000 0.439 252 N N 1.300 120.176 118.700 0.293 0.000 2.166 252 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 252 N C 1.610 177.256 175.510 0.227 0.000 1.019 252 N CA 1.082 54.320 53.050 0.313 0.000 0.856 252 N CB -0.119 38.509 38.487 0.235 0.000 0.993 252 N HN 0.290 nan 8.380 nan 0.000 0.426 253 K N -0.030 120.455 120.400 0.141 0.000 2.032 253 K HA -0.147 4.172 4.320 -0.000 0.000 0.209 253 K C 1.414 177.887 176.600 -0.213 0.000 1.048 253 K CA 1.373 57.597 56.287 -0.103 0.000 0.927 253 K CB -0.151 32.198 32.500 -0.252 0.000 0.712 253 K HN 0.187 nan 8.250 nan 0.000 0.441 254 W N -1.196 120.267 121.300 0.271 0.000 3.077 254 W HA 0.102 4.762 4.660 -0.000 0.000 0.266 254 W C 1.736 178.281 176.519 0.043 0.000 1.300 254 W CA -0.693 56.746 57.345 0.157 0.000 1.586 254 W CB 0.182 29.726 29.460 0.141 0.000 1.103 254 W HN 0.198 nan 8.180 nan 0.000 0.652 255 W N -2.432 118.859 121.300 -0.015 0.000 2.850 255 W HA 0.007 4.667 4.660 -0.000 0.000 0.260 255 W C 1.213 177.447 176.519 -0.475 0.000 1.129 255 W CA 0.657 57.792 57.345 -0.350 0.000 1.587 255 W CB -0.436 28.457 29.460 -0.945 0.000 1.041 255 W HN -0.125 nan 8.180 nan 0.000 0.614 256 Y N -0.059 120.454 120.300 0.355 0.000 2.581 256 Y HA 0.070 4.620 4.550 -0.000 0.000 0.271 256 Y C 1.888 177.852 175.900 0.107 0.000 1.100 256 Y CA -0.118 58.099 58.100 0.196 0.000 1.281 256 Y CB -1.040 37.522 38.460 0.170 0.000 1.237 256 Y HN -0.258 nan 8.280 nan 0.000 0.514 257 D N 0.849 121.371 120.400 0.203 0.000 2.172 257 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 257 D C 1.035 177.369 176.300 0.056 0.000 0.999 257 D CA 1.474 55.532 54.000 0.097 0.000 0.856 257 D CB -0.019 40.795 40.800 0.023 0.000 0.934 257 D HN 0.127 nan 8.370 nan 0.000 0.453 258 K N 0.660 121.084 120.400 0.039 0.000 2.699 258 K HA 0.277 4.597 4.320 -0.000 0.000 0.210 258 K C 0.377 177.001 176.600 0.040 0.000 1.076 258 K CA -0.274 56.026 56.287 0.021 0.000 1.109 258 K CB 0.771 33.261 32.500 -0.018 0.000 0.862 258 K HN -0.022 nan 8.250 nan 0.000 0.470 259 G N 0.836 109.683 108.800 0.078 0.000 2.414 259 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.236 259 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.236 259 G C 0.300 175.221 174.900 0.035 0.000 1.293 259 G CA -0.150 44.993 45.100 0.072 0.000 0.869 259 G HN 0.273 nan 8.290 nan 0.000 0.556 260 E N 0.275 120.479 120.200 0.005 0.000 2.476 260 E HA 0.072 4.422 4.350 -0.000 0.000 0.196 260 E C 0.515 177.118 176.600 0.005 0.000 1.029 260 E CA -0.129 56.271 56.400 -0.000 0.000 0.896 260 E CB 0.479 30.167 29.700 -0.020 0.000 1.012 260 E HN 0.375 nan 8.360 nan 0.000 0.475 261 c N 1.177 119.787 118.600 0.017 0.000 2.638 261 c HA 0.529 5.099 4.570 -0.000 0.000 0.282 261 c C 0.970 175.076 174.090 0.027 0.000 1.473 261 c CA -0.259 56.082 56.329 0.019 0.000 1.781 261 c CB -0.948 41.574 42.510 0.019 0.000 2.780 261 c HN 0.567 nan 8.230 nan 0.000 0.531 262 G N 0.000 108.817 108.800 0.028 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 262 G CA 0.000 45.116 45.100 0.026 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925