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 3hwi_1_A DATA FIRST_RESID 3 DATA SEQUENCE RCDVLVSADW AESNLHAPKV VFVEVDEDTS AYDRDHIAGA IKLDWRTDLQ DATA SEQUENCE DPVKRDFVDA QQFSKLLSER GIANEDTVIL YGGNNNWFAA YAYWYFKLYG DATA SEQUENCE HEKVKLLDGG RKKWELDGRP LSSDPVSRPV TSYTASPPDN TIRAFRDEVL DATA SEQUENCE AAINVKNLID VRSPDEFSGK ILAPXXXXXX XXQRPGHIPG AINVPWSRAA DATA SEQUENCE NEDGTFKSDE ELAKLYADAG LDNSKETIAY CRIGERSSHT WFVLRELLGH DATA SEQUENCE QNVKNYDGSW TEYGSLVGAP IELGS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.264 176.300 -0.060 0.000 0.893 3 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 3 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 4 C N 1.554 120.817 119.300 -0.061 0.000 2.422 4 C HA -0.031 4.429 4.460 0.001 0.000 0.286 4 C C 1.746 176.673 174.990 -0.106 0.000 1.412 4 C CA 1.359 60.316 59.018 -0.101 0.000 1.786 4 C CB -0.570 27.110 27.740 -0.100 0.000 1.835 4 C HN 0.355 nan 8.230 nan 0.000 0.533 5 D N 0.278 120.641 120.400 -0.061 0.000 2.219 5 D HA -0.028 4.613 4.640 0.001 0.000 0.205 5 D C 2.147 178.459 176.300 0.021 0.000 0.970 5 D CA 2.111 56.093 54.000 -0.030 0.000 0.851 5 D CB 0.138 40.925 40.800 -0.022 0.000 0.943 5 D HN 0.608 nan 8.370 nan 0.000 0.488 6 V N -3.128 116.804 119.914 0.031 0.000 3.426 6 V HA 0.360 4.481 4.120 0.001 0.000 0.279 6 V C -0.086 176.127 176.094 0.199 0.000 1.544 6 V CA -0.438 61.963 62.300 0.168 0.000 1.017 6 V CB 0.482 32.339 31.823 0.057 0.000 0.821 6 V HN -0.060 nan 8.190 nan 0.000 0.432 7 L N 2.360 123.626 121.223 0.073 0.000 2.431 7 L HA 0.874 5.214 4.340 0.001 0.000 0.266 7 L C -0.743 176.105 176.870 -0.036 0.000 0.978 7 L CA -0.594 54.293 54.840 0.078 0.000 0.822 7 L CB 2.151 44.282 42.059 0.120 0.000 1.310 7 L HN 0.241 nan 8.230 nan 0.000 0.409 8 V N 1.165 121.059 119.914 -0.033 0.000 2.864 8 V HA 0.905 5.025 4.120 0.001 0.000 0.314 8 V C -0.035 176.134 176.094 0.125 0.000 1.073 8 V CA -0.170 62.081 62.300 -0.081 0.000 0.956 8 V CB 1.600 33.232 31.823 -0.318 0.000 1.023 8 V HN 0.933 nan 8.190 nan 0.000 0.435 9 S N 2.787 118.602 115.700 0.190 0.000 2.669 9 S HA 0.698 5.168 4.470 0.001 0.000 0.270 9 S C 1.341 176.144 174.600 0.338 0.000 1.225 9 S CA -0.008 58.334 58.200 0.238 0.000 0.991 9 S CB 1.411 64.735 63.200 0.207 0.000 0.987 9 S HN 1.919 nan 8.310 nan 0.000 0.552 10 A N 0.804 123.797 122.820 0.289 0.000 1.933 10 A HA -0.061 4.259 4.320 0.001 0.000 0.218 10 A C 1.733 179.466 177.584 0.248 0.000 1.175 10 A CA 1.687 53.926 52.037 0.336 0.000 0.628 10 A CB -1.114 17.998 19.000 0.186 0.000 0.814 10 A HN 0.863 nan 8.150 nan 0.000 0.444 11 D N -1.438 119.064 120.400 0.170 0.000 2.097 11 D HA -0.167 4.473 4.640 0.001 0.000 0.195 11 D C 1.561 177.977 176.300 0.192 0.000 0.989 11 D CA 1.151 55.223 54.000 0.120 0.000 0.827 11 D CB -0.487 40.367 40.800 0.089 0.000 0.966 11 D HN 0.728 nan 8.370 nan 0.000 0.456 12 W N 1.891 123.261 121.300 0.117 0.000 2.318 12 W HA -0.256 4.404 4.660 0.001 0.000 0.313 12 W C 2.430 179.070 176.519 0.202 0.000 1.221 12 W CA 2.702 60.129 57.345 0.138 0.000 1.266 12 W CB -0.241 29.296 29.460 0.128 0.000 1.150 12 W HN -0.020 nan 8.180 nan 0.000 0.496 13 A N 0.002 123.249 122.820 0.712 0.000 1.865 13 A HA -0.302 4.018 4.320 0.001 0.000 0.217 13 A C 1.873 179.632 177.584 0.292 0.000 1.191 13 A CA 2.103 54.563 52.037 0.704 0.000 0.623 13 A CB -1.297 18.166 19.000 0.772 0.000 0.826 13 A HN 0.509 nan 8.150 nan 0.000 0.444 14 E N -0.190 120.195 120.200 0.308 0.000 2.118 14 E HA -0.154 4.197 4.350 0.001 0.000 0.195 14 E C 1.955 178.541 176.600 -0.023 0.000 0.992 14 E CA 1.390 57.876 56.400 0.144 0.000 0.804 14 E CB -0.100 29.597 29.700 -0.005 0.000 0.741 14 E HN 0.552 nan 8.360 nan 0.000 0.458 15 S N 0.104 115.745 115.700 -0.098 0.000 2.489 15 S HA 0.038 4.509 4.470 0.001 0.000 0.228 15 S C 0.908 175.344 174.600 -0.273 0.000 0.995 15 S CA 0.388 58.478 58.200 -0.184 0.000 0.934 15 S CB 0.069 63.132 63.200 -0.228 0.000 0.771 15 S HN 0.305 nan 8.310 nan 0.000 0.522 16 N N 0.788 119.267 118.700 -0.369 0.000 2.351 16 N HA 0.290 5.030 4.740 0.001 0.000 0.254 16 N C 0.716 176.178 175.510 -0.080 0.000 1.241 16 N CA -0.004 52.822 53.050 -0.373 0.000 0.883 16 N CB 0.475 38.363 38.487 -0.999 0.000 1.202 16 N HN 0.278 nan 8.380 nan 0.000 0.512 17 L N -0.032 121.073 121.223 -0.197 0.000 2.051 17 L HA -0.197 4.143 4.340 0.001 0.000 0.214 17 L C 0.554 177.165 176.870 -0.433 0.000 1.076 17 L CA 1.741 56.291 54.840 -0.482 0.000 0.758 17 L CB -0.369 41.226 42.059 -0.772 0.000 0.890 17 L HN 0.287 nan 8.230 nan 0.000 0.433 18 H N -1.473 117.617 119.070 0.033 0.000 2.467 18 H HA 0.462 5.018 4.556 0.001 0.000 0.275 18 H C 0.318 175.679 175.328 0.056 0.000 1.131 18 H CA -0.211 55.868 56.048 0.053 0.000 0.989 18 H CB 0.211 29.987 29.762 0.022 0.000 1.696 18 H HN 0.198 nan 8.280 nan 0.000 0.574 19 A N 1.586 124.476 122.820 0.117 0.000 2.371 19 A HA 0.359 4.679 4.320 0.001 0.000 0.257 19 A C -2.079 175.579 177.584 0.123 0.000 1.089 19 A CA -1.431 50.663 52.037 0.094 0.000 0.794 19 A CB 0.103 19.132 19.000 0.048 0.000 1.029 19 A HN 0.112 nan 8.150 nan 0.000 0.488 20 P HA 0.102 nan 4.420 nan 0.000 0.264 20 P C -0.327 177.042 177.300 0.115 0.000 1.193 20 P CA 0.318 63.479 63.100 0.102 0.000 0.763 20 P CB 0.180 31.931 31.700 0.084 0.000 0.810 21 K N -0.665 119.802 120.400 0.112 0.000 3.071 21 K HA -0.127 4.193 4.320 0.001 0.000 0.265 21 K C -0.726 175.950 176.600 0.128 0.000 1.060 21 K CA 0.331 56.687 56.287 0.115 0.000 0.767 21 K CB -1.828 30.733 32.500 0.102 0.000 1.241 21 K HN 0.237 nan 8.250 nan 0.000 0.486 22 V N 0.776 120.773 119.914 0.138 0.000 2.487 22 V HA 0.502 4.623 4.120 0.001 0.000 0.298 22 V C -0.348 175.815 176.094 0.115 0.000 1.028 22 V CA -0.854 61.520 62.300 0.124 0.000 0.860 22 V CB 1.941 33.884 31.823 0.200 0.000 0.991 22 V HN 0.057 nan 8.190 nan 0.000 0.427 23 V N 6.060 125.987 119.914 0.022 0.000 2.577 23 V HA 0.637 4.757 4.120 0.001 0.000 0.303 23 V C -1.223 174.856 176.094 -0.026 0.000 1.042 23 V CA -0.398 61.950 62.300 0.080 0.000 0.872 23 V CB 1.612 33.483 31.823 0.079 0.000 0.998 23 V HN 0.635 nan 8.190 nan 0.000 0.423 24 F N 5.477 125.467 119.950 0.068 0.000 2.396 24 F HA 0.653 5.180 4.527 0.001 0.000 0.343 24 F C 0.302 176.189 175.800 0.144 0.000 1.104 24 F CA -0.359 57.705 58.000 0.106 0.000 1.161 24 F CB 1.777 40.808 39.000 0.051 0.000 1.146 24 F HN 0.254 nan 8.300 nan 0.000 0.522 25 V N 2.813 122.891 119.914 0.274 0.000 2.525 25 V HA 0.263 4.383 4.120 0.001 0.000 0.299 25 V C -0.427 175.677 176.094 0.018 0.000 1.034 25 V CA -1.042 61.333 62.300 0.124 0.000 0.863 25 V CB 1.602 33.434 31.823 0.015 0.000 0.999 25 V HN 0.721 nan 8.190 nan 0.000 0.423 26 E N 3.667 123.785 120.200 -0.136 0.000 2.200 26 E HA 0.604 4.954 4.350 0.001 0.000 0.283 26 E C -1.424 175.022 176.600 -0.257 0.000 1.015 26 E CA -0.384 55.690 56.400 -0.543 0.000 0.819 26 E CB 1.648 31.110 29.700 -0.397 0.000 1.081 26 E HN 0.503 nan 8.360 nan 0.000 0.397 27 V N 5.180 124.970 119.914 -0.205 0.000 2.443 27 V HA 0.366 4.486 4.120 0.001 0.000 0.293 27 V C -0.433 175.673 176.094 0.020 0.000 1.021 27 V CA -0.739 61.556 62.300 -0.009 0.000 0.848 27 V CB 1.574 33.483 31.823 0.144 0.000 0.998 27 V HN 0.745 nan 8.190 nan 0.000 0.424 28 D N 2.924 123.307 120.400 -0.028 0.000 2.652 28 D HA 0.535 5.175 4.640 0.001 0.000 0.285 28 D C 1.107 177.167 176.300 -0.400 0.000 1.173 28 D CA 0.303 54.216 54.000 -0.144 0.000 0.981 28 D CB 2.419 43.170 40.800 -0.081 0.000 1.440 28 D HN 0.424 nan 8.370 nan 0.000 0.485 29 E N 0.054 119.792 120.200 -0.770 0.000 2.097 29 E HA -0.102 4.248 4.350 0.001 0.000 0.196 29 E C 0.472 176.965 176.600 -0.178 0.000 1.000 29 E CA 2.200 58.215 56.400 -0.642 0.000 0.804 29 E CB -0.814 28.585 29.700 -0.501 0.000 0.740 29 E HN 0.616 nan 8.360 nan 0.000 0.454 30 D N -3.578 116.750 120.400 -0.121 0.000 2.533 30 D HA 0.379 5.019 4.640 0.001 0.000 0.247 30 D C 0.662 176.944 176.300 -0.030 0.000 1.056 30 D CA 0.157 54.132 54.000 -0.043 0.000 1.054 30 D CB 1.316 42.107 40.800 -0.015 0.000 1.400 30 D HN 0.020 nan 8.370 nan 0.000 0.533 31 T N -3.241 111.310 114.554 -0.005 0.000 3.122 31 T HA 0.062 4.412 4.350 0.001 0.000 0.250 31 T C 1.519 176.284 174.700 0.108 0.000 1.067 31 T CA 0.490 62.606 62.100 0.026 0.000 0.966 31 T CB -0.625 68.229 68.868 -0.023 0.000 1.002 31 T HN 0.406 nan 8.240 nan 0.000 0.542 32 S N 2.035 117.776 115.700 0.069 0.000 2.368 32 S HA -0.007 4.463 4.470 0.001 0.000 0.225 32 S C 2.430 177.087 174.600 0.094 0.000 1.030 32 S CA 0.801 59.046 58.200 0.076 0.000 0.999 32 S CB -0.962 62.266 63.200 0.047 0.000 0.844 32 S HN 0.681 nan 8.310 nan 0.000 0.459 33 A N 0.779 123.653 122.820 0.089 0.000 1.902 33 A HA -0.047 4.273 4.320 0.001 0.000 0.217 33 A C 2.105 179.778 177.584 0.148 0.000 1.181 33 A CA 1.581 53.676 52.037 0.097 0.000 0.623 33 A CB -1.326 17.720 19.000 0.076 0.000 0.818 33 A HN 0.771 nan 8.150 nan 0.000 0.443 34 Y N 1.047 121.386 120.300 0.065 0.000 2.200 34 Y HA -0.211 4.339 4.550 0.001 0.000 0.290 34 Y C 1.910 177.931 175.900 0.201 0.000 1.137 34 Y CA 1.921 60.098 58.100 0.129 0.000 1.163 34 Y CB -0.104 38.371 38.460 0.025 0.000 0.988 34 Y HN 0.345 nan 8.280 nan 0.000 0.518 35 D N 0.360 120.951 120.400 0.319 0.000 2.123 35 D HA -0.239 4.401 4.640 0.001 0.000 0.196 35 D C 2.521 178.870 176.300 0.081 0.000 0.992 35 D CA 1.873 55.996 54.000 0.206 0.000 0.833 35 D CB -0.506 40.400 40.800 0.177 0.000 0.954 35 D HN 0.510 nan 8.370 nan 0.000 0.455 36 R N 1.303 121.841 120.500 0.063 0.000 2.127 36 R HA -0.119 4.222 4.340 0.001 0.000 0.228 36 R C 1.130 177.401 176.300 -0.047 0.000 1.125 36 R CA 2.284 58.393 56.100 0.016 0.000 0.904 36 R CB -1.288 29.027 30.300 0.025 0.000 0.831 36 R HN 0.541 nan 8.270 nan 0.000 0.431 37 D N -2.857 117.502 120.400 -0.069 0.000 2.643 37 D HA 0.431 5.071 4.640 0.001 0.000 0.283 37 D C -0.514 175.671 176.300 -0.191 0.000 1.242 37 D CA -0.138 53.725 54.000 -0.227 0.000 0.863 37 D CB 0.752 41.455 40.800 -0.162 0.000 1.382 37 D HN 0.767 nan 8.370 nan 0.000 0.444 38 H N -2.439 116.537 119.070 -0.156 0.000 2.917 38 H HA 0.357 4.914 4.556 0.001 0.000 0.299 38 H C -0.859 174.390 175.328 -0.132 0.000 1.418 38 H CA -1.000 54.984 56.048 -0.108 0.000 1.138 38 H CB 0.073 29.653 29.762 -0.305 0.000 1.830 38 H HN 0.397 nan 8.280 nan 0.000 0.514 39 I N 1.616 122.164 120.570 -0.038 0.000 2.648 39 I HA 0.164 4.334 4.170 0.001 0.000 0.284 39 I C 1.187 177.253 176.117 -0.085 0.000 1.153 39 I CA -0.055 61.031 61.300 -0.358 0.000 1.426 39 I CB 0.753 38.169 38.000 -0.972 0.000 1.381 39 I HN 0.665 nan 8.210 nan 0.000 0.571 40 A N 5.100 127.843 122.820 -0.127 0.000 2.566 40 A HA 0.326 4.646 4.320 0.001 0.000 0.245 40 A C 1.360 178.940 177.584 -0.006 0.000 1.056 40 A CA 0.614 52.643 52.037 -0.014 0.000 0.757 40 A CB -0.513 18.498 19.000 0.018 0.000 0.979 40 A HN 1.279 nan 8.150 nan 0.000 0.508 41 G N 0.997 109.880 108.800 0.139 0.000 2.184 41 G HA2 0.096 4.056 3.960 0.001 0.000 0.264 41 G HA3 0.096 4.056 3.960 0.001 0.000 0.264 41 G C 0.641 175.638 174.900 0.161 0.000 0.975 41 G CA 0.693 45.878 45.100 0.142 0.000 0.642 41 G HN 2.237 nan 8.290 nan 0.000 0.536 42 A N 0.053 122.988 122.820 0.191 0.000 2.351 42 A HA 0.760 5.080 4.320 0.001 0.000 0.257 42 A C 0.861 178.598 177.584 0.254 0.000 1.087 42 A CA 0.231 52.437 52.037 0.280 0.000 0.798 42 A CB 0.301 19.549 19.000 0.412 0.000 1.033 42 A HN 1.523 nan 8.150 nan 0.000 0.488 43 I N -1.386 119.294 120.570 0.184 0.000 3.573 43 I HA 0.804 4.974 4.170 0.001 0.000 0.285 43 I C -0.346 175.624 176.117 -0.245 0.000 1.203 43 I CA -1.324 59.969 61.300 -0.011 0.000 1.033 43 I CB 1.890 39.873 38.000 -0.028 0.000 1.348 43 I HN 0.707 nan 8.210 nan 0.000 0.525 44 K N 1.341 121.427 120.400 -0.524 0.000 2.469 44 K HA 0.759 5.079 4.320 0.001 0.000 0.254 44 K C -1.792 174.626 176.600 -0.303 0.000 0.939 44 K CA -0.848 55.070 56.287 -0.615 0.000 0.812 44 K CB 2.464 34.222 32.500 -1.237 0.000 1.301 44 K HN 0.659 nan 8.250 nan 0.000 0.433 45 L N 1.528 122.646 121.223 -0.175 0.000 2.410 45 L HA 0.356 4.696 4.340 0.001 0.000 0.270 45 L C -1.079 175.771 176.870 -0.034 0.000 0.983 45 L CA -1.011 53.787 54.840 -0.069 0.000 0.822 45 L CB 2.084 44.169 42.059 0.044 0.000 1.285 45 L HN 0.780 nan 8.230 nan 0.000 0.409 46 D N 1.422 121.799 120.400 -0.038 0.000 2.347 46 D HA -0.000 4.640 4.640 0.001 0.000 0.235 46 D C 0.485 176.811 176.300 0.044 0.000 1.149 46 D CA -0.235 53.757 54.000 -0.013 0.000 0.850 46 D CB 1.113 41.885 40.800 -0.046 0.000 1.061 46 D HN 0.537 nan 8.370 nan 0.000 0.487 47 W N 5.099 126.346 121.300 -0.089 0.000 2.338 47 W HA -0.262 4.399 4.660 0.000 0.000 0.304 47 W C 2.293 178.793 176.519 -0.032 0.000 1.212 47 W CA 2.885 60.210 57.345 -0.033 0.000 1.264 47 W CB 0.116 29.526 29.460 -0.083 0.000 1.142 47 W HN 0.528 nan 8.180 nan 0.000 0.512 48 R N -0.352 120.130 120.500 -0.030 0.000 2.057 48 R HA -0.088 4.253 4.340 0.001 0.000 0.229 48 R C 2.143 178.320 176.300 -0.206 0.000 1.136 48 R CA 2.698 58.692 56.100 -0.177 0.000 0.952 48 R CB -2.089 28.221 30.300 0.016 0.000 0.848 48 R HN 0.461 nan 8.270 nan 0.000 0.430 49 T N -2.739 111.742 114.554 -0.122 0.000 3.044 49 T HA -0.008 4.343 4.350 0.001 0.000 0.255 49 T C 1.121 175.749 174.700 -0.120 0.000 1.073 49 T CA 0.990 63.024 62.100 -0.109 0.000 1.125 49 T CB 0.221 69.047 68.868 -0.070 0.000 0.908 49 T HN 0.387 nan 8.240 nan 0.000 0.480 50 D N 1.283 121.612 120.400 -0.119 0.000 2.162 50 D HA 0.185 4.825 4.640 0.001 0.000 0.205 50 D C 1.916 178.132 176.300 -0.141 0.000 0.964 50 D CA 0.727 54.660 54.000 -0.112 0.000 0.847 50 D CB 0.068 40.820 40.800 -0.081 0.000 0.988 50 D HN 0.364 nan 8.370 nan 0.000 0.480 51 L N 0.147 121.244 121.223 -0.210 0.000 2.556 51 L HA 0.091 4.432 4.340 0.001 0.000 0.226 51 L C 0.308 176.949 176.870 -0.382 0.000 1.089 51 L CA 0.148 54.815 54.840 -0.288 0.000 0.864 51 L CB 0.293 42.208 42.059 -0.240 0.000 1.067 51 L HN -0.173 nan 8.230 nan 0.000 0.477 52 Q N 0.428 119.994 119.800 -0.390 0.000 2.222 52 Q HA 0.174 4.515 4.340 0.001 0.000 0.252 52 Q C -0.656 175.230 176.000 -0.189 0.000 0.926 52 Q CA -0.403 55.215 55.803 -0.308 0.000 0.899 52 Q CB 1.450 29.948 28.738 -0.402 0.000 1.250 52 Q HN 0.024 nan 8.270 nan 0.000 0.441 53 D N 2.884 123.198 120.400 -0.142 0.000 2.472 53 D HA -0.018 4.623 4.640 0.001 0.000 0.237 53 D C -1.341 174.898 176.300 -0.101 0.000 1.141 53 D CA -1.006 52.926 54.000 -0.113 0.000 0.875 53 D CB 1.125 41.865 40.800 -0.101 0.000 1.192 53 D HN 0.234 nan 8.370 nan 0.000 0.450 54 P HA -0.031 nan 4.420 nan 0.000 0.231 54 P C 1.018 178.286 177.300 -0.053 0.000 1.168 54 P CA 0.357 63.414 63.100 -0.070 0.000 0.779 54 P CB 0.726 32.389 31.700 -0.061 0.000 0.844 55 V N -1.320 118.564 119.914 -0.051 0.000 3.054 55 V HA 0.178 4.298 4.120 0.001 0.000 0.227 55 V C 1.354 177.426 176.094 -0.035 0.000 1.252 55 V CA 1.101 63.378 62.300 -0.039 0.000 1.279 55 V CB -0.696 31.106 31.823 -0.036 0.000 1.118 55 V HN -0.015 nan 8.190 nan 0.000 0.504 56 K N 1.180 121.554 120.400 -0.043 0.000 2.202 56 K HA 0.353 4.673 4.320 0.001 0.000 0.264 56 K C 0.311 176.890 176.600 -0.035 0.000 1.010 56 K CA -0.441 55.823 56.287 -0.039 0.000 0.940 56 K CB -0.010 32.461 32.500 -0.048 0.000 0.983 56 K HN 0.300 nan 8.250 nan 0.000 0.475 57 R N 2.381 122.872 120.500 -0.015 0.000 2.609 57 R HA 0.097 4.438 4.340 0.001 0.000 0.271 57 R C -1.203 175.097 176.300 -0.000 0.000 1.403 57 R CA 0.197 56.300 56.100 0.006 0.000 1.138 57 R CB -0.548 29.772 30.300 0.033 0.000 1.142 57 R HN 0.887 nan 8.270 nan 0.000 0.559 58 D N 2.137 122.514 120.400 -0.038 0.000 2.779 58 D HA 0.219 4.860 4.640 0.001 0.000 0.331 58 D C -1.108 175.130 176.300 -0.105 0.000 1.331 58 D CA -0.448 53.479 54.000 -0.121 0.000 0.866 58 D CB 1.023 41.697 40.800 -0.209 0.000 1.409 58 D HN 0.158 nan 8.370 nan 0.000 0.486 59 F N -0.357 119.538 119.950 -0.092 0.000 2.557 59 F HA 0.678 5.205 4.527 0.001 0.000 0.336 59 F C 0.573 176.251 175.800 -0.203 0.000 1.058 59 F CA -1.218 56.626 58.000 -0.261 0.000 0.988 59 F CB -0.048 38.655 39.000 -0.495 0.000 1.275 59 F HN 0.060 nan 8.300 nan 0.000 0.488 60 V N 0.080 119.965 119.914 -0.049 0.000 3.032 60 V HA 0.187 4.308 4.120 0.001 0.000 0.307 60 V C -0.104 175.960 176.094 -0.049 0.000 1.097 60 V CA -0.711 61.541 62.300 -0.081 0.000 1.191 60 V CB 0.050 31.825 31.823 -0.081 0.000 0.964 60 V HN 0.940 nan 8.190 nan 0.000 0.494 61 D N 3.250 123.595 120.400 -0.091 0.000 2.440 61 D HA 0.486 5.126 4.640 0.001 0.000 0.269 61 D C 1.222 177.346 176.300 -0.293 0.000 1.249 61 D CA 0.039 54.003 54.000 -0.061 0.000 1.055 61 D CB 0.734 41.508 40.800 -0.044 0.000 1.104 61 D HN 0.757 nan 8.370 nan 0.000 0.561 62 A N -0.539 122.131 122.820 -0.251 0.000 1.884 62 A HA -0.308 4.012 4.320 0.001 0.000 0.219 62 A C 2.085 179.555 177.584 -0.189 0.000 1.197 62 A CA 2.782 54.616 52.037 -0.337 0.000 0.637 62 A CB -1.192 17.788 19.000 -0.034 0.000 0.827 62 A HN 0.581 nan 8.150 nan 0.000 0.450 63 Q N -0.497 119.241 119.800 -0.104 0.000 2.119 63 Q HA -0.126 4.214 4.340 0.001 0.000 0.201 63 Q C 2.072 178.020 176.000 -0.087 0.000 0.972 63 Q CA 2.095 57.856 55.803 -0.071 0.000 0.847 63 Q CB -0.417 28.292 28.738 -0.049 0.000 0.903 63 Q HN 0.774 nan 8.270 nan 0.000 0.433 64 Q N -1.369 118.369 119.800 -0.103 0.000 2.172 64 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 64 Q C 1.575 177.507 176.000 -0.114 0.000 0.964 64 Q CA 1.139 56.881 55.803 -0.101 0.000 0.855 64 Q CB -0.134 28.547 28.738 -0.095 0.000 0.918 64 Q HN 0.382 nan 8.270 nan 0.000 0.444 65 F N 0.715 120.456 119.950 -0.348 0.000 2.163 65 F HA -0.148 4.379 4.527 0.001 0.000 0.297 65 F C 2.143 177.754 175.800 -0.316 0.000 1.094 65 F CA 1.258 59.003 58.000 -0.424 0.000 1.290 65 F CB -0.212 38.343 39.000 -0.742 0.000 1.017 65 F HN -0.106 nan 8.300 nan 0.000 0.483 66 S N 0.437 116.033 115.700 -0.174 0.000 2.353 66 S HA -0.267 4.203 4.470 0.001 0.000 0.222 66 S C 2.069 176.597 174.600 -0.121 0.000 1.035 66 S CA 1.637 59.801 58.200 -0.061 0.000 1.025 66 S CB -0.512 62.715 63.200 0.045 0.000 0.902 66 S HN 0.370 nan 8.310 nan 0.000 0.440 67 K N 0.682 121.011 120.400 -0.119 0.000 2.032 67 K HA -0.155 4.165 4.320 0.001 0.000 0.209 67 K C 2.199 178.705 176.600 -0.157 0.000 1.048 67 K CA 1.400 57.621 56.287 -0.109 0.000 0.927 67 K CB -0.355 32.091 32.500 -0.091 0.000 0.712 67 K HN 0.226 nan 8.250 nan 0.000 0.441 68 L N 1.154 122.242 121.223 -0.225 0.000 1.989 68 L HA -0.195 4.146 4.340 0.001 0.000 0.211 68 L C 2.032 178.718 176.870 -0.307 0.000 1.071 68 L CA 1.590 56.278 54.840 -0.254 0.000 0.749 68 L CB -0.594 41.294 42.059 -0.285 0.000 0.890 68 L HN 0.165 nan 8.230 nan 0.000 0.431 69 L N -0.677 120.249 121.223 -0.495 0.000 2.083 69 L HA -0.145 4.195 4.340 0.001 0.000 0.209 69 L C 2.611 179.353 176.870 -0.212 0.000 1.083 69 L CA 1.801 56.343 54.840 -0.497 0.000 0.752 69 L CB -1.069 40.377 42.059 -1.022 0.000 0.899 69 L HN 0.276 nan 8.230 nan 0.000 0.433 70 S N -0.630 114.995 115.700 -0.124 0.000 2.359 70 S HA -0.227 4.243 4.470 0.001 0.000 0.224 70 S C 1.824 176.398 174.600 -0.043 0.000 1.035 70 S CA 1.504 59.688 58.200 -0.025 0.000 1.018 70 S CB -0.285 62.910 63.200 -0.009 0.000 0.876 70 S HN 0.524 nan 8.310 nan 0.000 0.448 71 E N 0.276 120.431 120.200 -0.076 0.000 2.208 71 E HA -0.008 4.343 4.350 0.001 0.000 0.193 71 E C 1.825 178.389 176.600 -0.060 0.000 0.988 71 E CA 0.457 56.820 56.400 -0.062 0.000 0.828 71 E CB 0.066 29.722 29.700 -0.073 0.000 0.763 71 E HN 0.179 nan 8.360 nan 0.000 0.478 72 R N -0.332 120.119 120.500 -0.082 0.000 2.317 72 R HA 0.082 4.422 4.340 0.001 0.000 0.208 72 R C 0.942 177.224 176.300 -0.030 0.000 0.914 72 R CA 0.674 56.734 56.100 -0.067 0.000 1.060 72 R CB 0.533 30.775 30.300 -0.096 0.000 1.015 72 R HN 0.252 nan 8.270 nan 0.000 0.498 73 G N 1.889 110.678 108.800 -0.017 0.000 2.182 73 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 73 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 73 G C 0.019 174.945 174.900 0.044 0.000 1.042 73 G CA -0.073 45.039 45.100 0.020 0.000 0.775 73 G HN 0.265 nan 8.290 nan 0.000 0.501 74 I N 0.806 121.394 120.570 0.030 0.000 2.359 74 I HA 0.646 4.817 4.170 0.001 0.000 0.294 74 I C 0.720 176.976 176.117 0.232 0.000 0.987 74 I CA -0.374 60.978 61.300 0.086 0.000 1.225 74 I CB 1.754 39.754 38.000 -0.001 0.000 1.366 74 I HN 0.313 nan 8.210 nan 0.000 0.466 75 A N 4.310 127.310 122.820 0.299 0.000 2.311 75 A HA 0.446 4.766 4.320 0.001 0.000 0.334 75 A C 0.523 178.376 177.584 0.448 0.000 1.139 75 A CA -0.638 51.599 52.037 0.333 0.000 0.830 75 A CB 0.624 19.723 19.000 0.165 0.000 1.234 75 A HN 0.786 nan 8.150 nan 0.000 0.483 76 N N 0.356 119.136 118.700 0.133 0.000 2.137 76 N HA -0.144 4.597 4.740 0.001 0.000 0.190 76 N C 0.843 176.357 175.510 0.007 0.000 1.017 76 N CA 1.729 54.746 53.050 -0.056 0.000 0.859 76 N CB 0.124 38.419 38.487 -0.321 0.000 1.002 76 N HN 0.649 nan 8.380 nan 0.000 0.428 77 E N 0.452 120.680 120.200 0.046 0.000 2.479 77 E HA 0.051 4.401 4.350 0.001 0.000 0.193 77 E C -0.517 176.145 176.600 0.103 0.000 1.049 77 E CA 0.151 56.572 56.400 0.035 0.000 0.870 77 E CB -0.143 29.572 29.700 0.024 0.000 0.944 77 E HN 0.352 nan 8.360 nan 0.000 0.492 78 D N 1.250 121.767 120.400 0.194 0.000 2.399 78 D HA 0.027 4.668 4.640 0.001 0.000 0.241 78 D C -0.087 176.363 176.300 0.250 0.000 1.133 78 D CA 0.562 54.689 54.000 0.211 0.000 0.890 78 D CB 0.785 41.719 40.800 0.224 0.000 1.201 78 D HN -0.219 nan 8.370 nan 0.000 0.432 79 T N 1.512 116.162 114.554 0.160 0.000 2.749 79 T HA 0.293 4.644 4.350 0.001 0.000 0.295 79 T C 0.141 174.853 174.700 0.020 0.000 0.936 79 T CA -0.540 61.632 62.100 0.121 0.000 1.060 79 T CB 0.733 69.652 68.868 0.085 0.000 0.904 79 T HN -0.031 nan 8.240 nan 0.000 0.500 80 V N 5.691 125.569 119.914 -0.059 0.000 2.439 80 V HA 0.414 4.534 4.120 0.001 0.000 0.282 80 V C -0.073 175.845 176.094 -0.293 0.000 1.039 80 V CA -0.822 61.319 62.300 -0.264 0.000 0.913 80 V CB 1.264 32.723 31.823 -0.606 0.000 0.983 80 V HN 0.703 nan 8.190 nan 0.000 0.460 81 I N 6.338 126.703 120.570 -0.342 0.000 2.382 81 I HA 0.439 4.610 4.170 0.001 0.000 0.285 81 I C -0.309 175.747 176.117 -0.100 0.000 1.007 81 I CA -0.366 60.739 61.300 -0.324 0.000 1.142 81 I CB 1.373 38.907 38.000 -0.776 0.000 1.289 81 I HN 0.394 nan 8.210 nan 0.000 0.453 82 L N 7.961 129.178 121.223 -0.010 0.000 2.309 82 L HA 0.523 4.863 4.340 0.001 0.000 0.282 82 L C -0.698 176.298 176.870 0.210 0.000 1.036 82 L CA -0.705 54.179 54.840 0.073 0.000 0.806 82 L CB 1.314 43.392 42.059 0.032 0.000 1.220 82 L HN 0.568 nan 8.230 nan 0.000 0.429 83 Y N 1.018 121.351 120.300 0.054 0.000 2.581 83 Y HA 0.887 5.438 4.550 0.001 0.000 0.337 83 Y C -0.581 175.360 175.900 0.067 0.000 1.108 83 Y CA -0.917 57.216 58.100 0.054 0.000 1.033 83 Y CB 1.814 40.300 38.460 0.043 0.000 1.318 83 Y HN 0.584 nan 8.280 nan 0.000 0.459 84 G N 0.083 108.855 108.800 -0.047 0.000 2.576 84 G HA2 0.520 4.481 3.960 0.001 0.000 0.290 84 G HA3 0.520 4.481 3.960 0.001 0.000 0.290 84 G C -0.834 174.072 174.900 0.009 0.000 1.442 84 G CA -0.331 44.704 45.100 -0.109 0.000 0.792 84 G HN 1.156 nan 8.290 nan 0.000 0.491 85 G N -0.917 107.884 108.800 0.001 0.000 2.504 85 G HA2 0.378 4.339 3.960 0.001 0.000 0.257 85 G HA3 0.378 4.339 3.960 0.001 0.000 0.257 85 G C 0.501 175.350 174.900 -0.086 0.000 1.451 85 G CA 0.047 45.137 45.100 -0.018 0.000 1.059 85 G HN 1.014 nan 8.290 nan 0.000 0.550 86 N N 1.088 119.696 118.700 -0.154 0.000 2.702 86 N HA -0.195 4.546 4.740 0.001 0.000 0.255 86 N C 0.093 175.074 175.510 -0.883 0.000 0.983 86 N CA 1.163 53.974 53.050 -0.398 0.000 0.768 86 N CB -0.734 37.701 38.487 -0.086 0.000 0.918 86 N HN 0.651 nan 8.380 nan 0.000 0.540 87 N N -0.915 117.384 118.700 -0.669 0.000 2.782 87 N HA -0.221 4.520 4.740 0.001 0.000 0.251 87 N C 0.119 175.322 175.510 -0.512 0.000 1.101 87 N CA 1.136 53.751 53.050 -0.725 0.000 0.764 87 N CB -1.135 36.476 38.487 -1.460 0.000 1.122 87 N HN 0.568 nan 8.380 nan 0.000 0.561 88 N N -2.090 116.450 118.700 -0.267 0.000 2.778 88 N HA -0.203 4.537 4.740 0.001 0.000 0.249 88 N C 0.811 176.323 175.510 0.003 0.000 1.069 88 N CA 1.364 54.373 53.050 -0.069 0.000 0.831 88 N CB -1.132 37.353 38.487 -0.003 0.000 1.142 88 N HN 0.483 nan 8.380 nan 0.000 0.573 89 W N -0.225 120.884 121.300 -0.318 0.000 2.335 89 W HA -0.016 4.645 4.660 0.001 0.000 0.311 89 W C 1.957 178.163 176.519 -0.521 0.000 1.213 89 W CA 0.843 57.844 57.345 -0.573 0.000 1.274 89 W CB -1.254 27.598 29.460 -1.013 0.000 1.148 89 W HN 0.231 nan 8.180 nan 0.000 0.498 90 F N 0.024 119.992 119.950 0.030 0.000 2.367 90 F HA 0.053 4.580 4.527 0.001 0.000 0.298 90 F C 2.443 178.279 175.800 0.060 0.000 1.094 90 F CA 1.246 59.209 58.000 -0.062 0.000 1.409 90 F CB -1.276 37.621 39.000 -0.171 0.000 1.064 90 F HN -0.174 nan 8.300 nan 0.000 0.528 91 A N 0.034 122.969 122.820 0.192 0.000 1.968 91 A HA 0.075 4.396 4.320 0.001 0.000 0.217 91 A C 2.375 180.059 177.584 0.167 0.000 1.169 91 A CA 1.357 53.486 52.037 0.154 0.000 0.638 91 A CB -1.047 18.001 19.000 0.080 0.000 0.812 91 A HN 0.258 nan 8.150 nan 0.000 0.446 92 A N -1.861 121.029 122.820 0.117 0.000 1.968 92 A HA -0.055 4.265 4.320 0.001 0.000 0.217 92 A C 2.073 179.789 177.584 0.221 0.000 1.169 92 A CA 1.257 53.356 52.037 0.103 0.000 0.638 92 A CB -0.677 18.356 19.000 0.055 0.000 0.812 92 A HN 0.675 nan 8.150 nan 0.000 0.446 93 Y N -0.120 120.175 120.300 -0.009 0.000 2.163 93 Y HA -0.105 4.446 4.550 0.001 0.000 0.288 93 Y C 2.788 178.525 175.900 -0.271 0.000 1.136 93 Y CA 0.695 58.693 58.100 -0.170 0.000 1.147 93 Y CB -0.062 38.279 38.460 -0.198 0.000 0.987 93 Y HN 0.384 nan 8.280 nan 0.000 0.509 94 A N -0.492 122.464 122.820 0.226 0.000 1.933 94 A HA -0.284 4.036 4.320 0.001 0.000 0.218 94 A C 1.939 179.814 177.584 0.485 0.000 1.175 94 A CA 1.658 53.920 52.037 0.374 0.000 0.628 94 A CB -1.428 17.872 19.000 0.500 0.000 0.814 94 A HN 0.748 nan 8.150 nan 0.000 0.444 95 Y N -1.473 118.995 120.300 0.280 0.000 2.114 95 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 95 Y C 2.212 178.315 175.900 0.339 0.000 1.143 95 Y CA 2.226 60.500 58.100 0.289 0.000 1.135 95 Y CB -0.493 38.088 38.460 0.202 0.000 0.980 95 Y HN 0.497 nan 8.280 nan 0.000 0.499 96 W N 0.284 121.753 121.300 0.282 0.000 2.318 96 W HA -0.343 4.317 4.660 0.001 0.000 0.313 96 W C 1.882 178.289 176.519 -0.187 0.000 1.221 96 W CA 2.589 59.846 57.345 -0.146 0.000 1.266 96 W CB -0.934 28.259 29.460 -0.446 0.000 1.150 96 W HN 0.239 nan 8.180 nan 0.000 0.496 97 Y N -0.895 119.350 120.300 -0.091 0.000 2.165 97 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 97 Y C 2.255 177.856 175.900 -0.499 0.000 1.155 97 Y CA 1.522 59.308 58.100 -0.523 0.000 1.164 97 Y CB -1.837 36.378 38.460 -0.408 0.000 0.978 97 Y HN -0.089 nan 8.280 nan 0.000 0.513 98 F N 0.460 120.360 119.950 -0.084 0.000 2.126 98 F HA -0.242 4.285 4.527 0.001 0.000 0.299 98 F C 2.161 177.923 175.800 -0.063 0.000 1.096 98 F CA 1.490 59.489 58.000 -0.001 0.000 1.255 98 F CB -0.281 38.699 39.000 -0.035 0.000 0.997 98 F HN -0.088 nan 8.300 nan 0.000 0.479 99 K N -0.106 120.268 120.400 -0.043 0.000 2.062 99 K HA -0.095 4.226 4.320 0.001 0.000 0.205 99 K C 2.081 178.566 176.600 -0.192 0.000 1.051 99 K CA 0.723 56.981 56.287 -0.049 0.000 0.941 99 K CB -1.196 31.349 32.500 0.075 0.000 0.719 99 K HN 0.218 nan 8.250 nan 0.000 0.440 100 L N 0.323 121.229 121.223 -0.527 0.000 2.043 100 L HA -0.199 4.141 4.340 0.001 0.000 0.212 100 L C 1.497 178.025 176.870 -0.570 0.000 1.075 100 L CA 1.797 56.204 54.840 -0.722 0.000 0.752 100 L CB -0.458 40.876 42.059 -1.208 0.000 0.891 100 L HN 0.143 nan 8.230 nan 0.000 0.432 101 Y N -0.032 120.128 120.300 -0.233 0.000 2.470 101 Y HA 0.396 4.946 4.550 0.001 0.000 0.284 101 Y C 1.726 177.679 175.900 0.087 0.000 1.188 101 Y CA -0.020 58.023 58.100 -0.095 0.000 1.269 101 Y CB -0.314 38.010 38.460 -0.226 0.000 1.094 101 Y HN 0.287 nan 8.280 nan 0.000 0.518 102 G N -0.315 108.582 108.800 0.163 0.000 2.136 102 G HA2 -0.351 3.609 3.960 0.001 0.000 0.242 102 G HA3 -0.351 3.609 3.960 0.001 0.000 0.242 102 G C -0.055 174.969 174.900 0.207 0.000 0.989 102 G CA 0.036 45.228 45.100 0.154 0.000 0.682 102 G HN 0.562 nan 8.290 nan 0.000 0.522 103 H N 0.734 119.959 119.070 0.258 0.000 2.899 103 H HA 0.423 4.980 4.556 0.001 0.000 0.303 103 H C 1.475 176.912 175.328 0.181 0.000 1.042 103 H CA 0.939 57.177 56.048 0.317 0.000 1.479 103 H CB 0.719 30.820 29.762 0.565 0.000 1.493 103 H HN 0.455 nan 8.280 nan 0.000 0.534 104 E N 4.198 124.341 120.200 -0.095 0.000 2.060 104 E HA -0.059 4.291 4.350 0.001 0.000 0.189 104 E C -0.246 176.406 176.600 0.086 0.000 0.974 104 E CA 0.485 56.889 56.400 0.006 0.000 0.808 104 E CB 0.253 29.927 29.700 -0.042 0.000 0.768 104 E HN 0.478 nan 8.360 nan 0.000 0.453 105 K N 1.743 122.195 120.400 0.087 0.000 2.300 105 K HA 0.370 4.690 4.320 0.001 0.000 0.264 105 K C -1.162 175.593 176.600 0.259 0.000 1.083 105 K CA -0.289 56.092 56.287 0.157 0.000 0.958 105 K CB 1.999 34.560 32.500 0.101 0.000 1.318 105 K HN 0.017 nan 8.250 nan 0.000 0.448 106 V N 2.704 122.705 119.914 0.145 0.000 2.969 106 V HA 0.484 4.605 4.120 0.001 0.000 0.304 106 V C -1.950 174.232 176.094 0.147 0.000 1.192 106 V CA -0.673 61.627 62.300 0.000 0.000 0.962 106 V CB 2.279 33.971 31.823 -0.217 0.000 1.045 106 V HN 0.680 nan 8.190 nan 0.000 0.428 107 K N 4.915 125.390 120.400 0.125 0.000 2.532 107 K HA 0.650 4.971 4.320 0.001 0.000 0.265 107 K C -1.514 175.169 176.600 0.138 0.000 0.948 107 K CA -0.563 55.846 56.287 0.202 0.000 0.842 107 K CB 2.491 34.987 32.500 -0.007 0.000 1.392 107 K HN 0.645 nan 8.250 nan 0.000 0.436 108 L N 2.421 123.675 121.223 0.052 0.000 2.350 108 L HA 0.376 4.716 4.340 0.001 0.000 0.275 108 L C -0.211 176.695 176.870 0.059 0.000 1.099 108 L CA -0.760 54.060 54.840 -0.033 0.000 0.808 108 L CB 0.704 42.570 42.059 -0.323 0.000 1.149 108 L HN 0.435 nan 8.230 nan 0.000 0.442 109 L N 3.109 124.406 121.223 0.123 0.000 2.315 109 L HA 0.168 4.509 4.340 0.001 0.000 0.283 109 L C -0.164 176.818 176.870 0.186 0.000 1.089 109 L CA -0.455 54.496 54.840 0.184 0.000 0.833 109 L CB 0.789 42.990 42.059 0.237 0.000 1.170 109 L HN 0.552 nan 8.230 nan 0.000 0.442 110 D N 3.887 124.407 120.400 0.200 0.000 2.382 110 D HA 0.274 4.914 4.640 0.001 0.000 0.259 110 D C 1.012 177.397 176.300 0.142 0.000 1.224 110 D CA 1.339 55.459 54.000 0.201 0.000 0.894 110 D CB 0.978 41.911 40.800 0.222 0.000 1.127 110 D HN 0.835 nan 8.370 nan 0.000 0.487 111 G N 2.524 111.352 108.800 0.048 0.000 2.217 111 G HA2 -0.172 3.788 3.960 0.001 0.000 0.246 111 G HA3 -0.172 3.788 3.960 0.001 0.000 0.246 111 G C 1.007 175.958 174.900 0.086 0.000 0.990 111 G CA 0.361 45.484 45.100 0.038 0.000 0.627 111 G HN 1.372 nan 8.290 nan 0.000 0.522 112 G N 0.040 108.925 108.800 0.141 0.000 2.581 112 G HA2 -0.332 3.628 3.960 0.001 0.000 0.291 112 G HA3 -0.332 3.628 3.960 0.001 0.000 0.291 112 G C 0.962 176.016 174.900 0.258 0.000 1.277 112 G CA 1.727 46.952 45.100 0.207 0.000 0.959 112 G HN 1.340 nan 8.290 nan 0.000 0.554 113 R N 0.585 121.250 120.500 0.276 0.000 2.096 113 R HA -0.072 4.268 4.340 0.001 0.000 0.235 113 R C 2.608 179.038 176.300 0.216 0.000 1.127 113 R CA 2.058 58.323 56.100 0.275 0.000 0.968 113 R CB -0.388 30.049 30.300 0.229 0.000 0.861 113 R HN 0.602 nan 8.270 nan 0.000 0.440 114 K N 0.653 121.131 120.400 0.130 0.000 2.026 114 K HA -0.224 4.097 4.320 0.001 0.000 0.208 114 K C 2.035 178.698 176.600 0.104 0.000 1.048 114 K CA 1.883 58.219 56.287 0.083 0.000 0.929 114 K CB -0.028 32.486 32.500 0.023 0.000 0.713 114 K HN -0.033 nan 8.250 nan 0.000 0.439 115 K N 0.292 120.769 120.400 0.129 0.000 2.103 115 K HA -0.142 4.178 4.320 0.001 0.000 0.204 115 K C 1.897 178.587 176.600 0.151 0.000 1.052 115 K CA 1.067 57.423 56.287 0.115 0.000 0.945 115 K CB -0.418 32.153 32.500 0.118 0.000 0.722 115 K HN 0.362 nan 8.250 nan 0.000 0.443 116 W N 1.886 123.197 121.300 0.018 0.000 2.333 116 W HA -0.228 4.433 4.660 0.001 0.000 0.316 116 W C 1.273 177.787 176.519 -0.008 0.000 1.215 116 W CA 2.080 59.423 57.345 -0.003 0.000 1.278 116 W CB -0.001 29.448 29.460 -0.017 0.000 1.154 116 W HN 0.247 nan 8.180 nan 0.000 0.486 117 E N 0.197 120.528 120.200 0.220 0.000 2.152 117 E HA -0.194 4.157 4.350 0.001 0.000 0.192 117 E C 2.284 178.894 176.600 0.017 0.000 0.983 117 E CA 1.097 57.559 56.400 0.102 0.000 0.818 117 E CB -0.516 29.259 29.700 0.125 0.000 0.758 117 E HN 0.321 nan 8.360 nan 0.000 0.467 118 L N 1.176 122.410 121.223 0.019 0.000 2.056 118 L HA -0.184 4.156 4.340 0.001 0.000 0.207 118 L C 1.740 178.581 176.870 -0.048 0.000 1.078 118 L CA 0.956 55.790 54.840 -0.010 0.000 0.749 118 L CB -0.163 41.896 42.059 0.001 0.000 0.901 118 L HN 0.027 nan 8.230 nan 0.000 0.433 119 D N 0.059 120.409 120.400 -0.083 0.000 2.350 119 D HA -0.039 4.601 4.640 0.001 0.000 0.216 119 D C 1.588 177.777 176.300 -0.186 0.000 0.968 119 D CA 1.120 55.034 54.000 -0.144 0.000 0.894 119 D CB -0.061 40.613 40.800 -0.211 0.000 0.909 119 D HN 0.407 nan 8.370 nan 0.000 0.520 120 G N 1.007 109.704 108.800 -0.171 0.000 2.147 120 G HA2 -0.353 3.607 3.960 0.001 0.000 0.244 120 G HA3 -0.353 3.607 3.960 0.001 0.000 0.244 120 G C 0.206 174.967 174.900 -0.231 0.000 1.005 120 G CA -0.103 44.906 45.100 -0.151 0.000 0.713 120 G HN 0.312 nan 8.290 nan 0.000 0.515 121 R N 0.731 120.955 120.500 -0.461 0.000 2.694 121 R HA 0.379 4.719 4.340 0.001 0.000 0.268 121 R C -1.921 174.227 176.300 -0.253 0.000 1.061 121 R CA -1.101 54.605 56.100 -0.657 0.000 1.133 121 R CB 0.236 29.521 30.300 -1.691 0.000 1.020 121 R HN 0.181 nan 8.270 nan 0.000 0.475 122 P HA 0.061 nan 4.420 nan 0.000 0.269 122 P C -0.773 176.670 177.300 0.239 0.000 1.209 122 P CA 0.248 63.391 63.100 0.071 0.000 0.776 122 P CB 0.637 32.359 31.700 0.038 0.000 0.876 123 L N 0.968 122.255 121.223 0.106 0.000 2.381 123 L HA 0.458 4.799 4.340 0.001 0.000 0.268 123 L C 0.397 177.204 176.870 -0.104 0.000 0.997 123 L CA -0.684 54.172 54.840 0.027 0.000 0.818 123 L CB 2.228 44.305 42.059 0.030 0.000 1.310 123 L HN 0.311 nan 8.230 nan 0.000 0.416 124 S N 0.056 115.601 115.700 -0.258 0.000 2.475 124 S HA 0.280 4.750 4.470 0.001 0.000 0.298 124 S C 0.518 174.778 174.600 -0.567 0.000 1.119 124 S CA -0.396 57.611 58.200 -0.322 0.000 1.085 124 S CB 1.695 64.752 63.200 -0.238 0.000 1.028 124 S HN 0.601 nan 8.310 nan 0.000 0.489 125 S N 2.786 118.302 115.700 -0.306 0.000 2.575 125 S HA 0.177 4.647 4.470 0.001 0.000 0.215 125 S C -0.090 174.437 174.600 -0.122 0.000 0.966 125 S CA -0.199 57.861 58.200 -0.232 0.000 0.911 125 S CB -0.243 62.889 63.200 -0.114 0.000 0.780 125 S HN 0.787 nan 8.310 nan 0.000 0.514 126 D N 3.137 123.484 120.400 -0.088 0.000 2.341 126 D HA 0.314 4.954 4.640 0.001 0.000 0.245 126 D C -2.373 174.015 176.300 0.146 0.000 1.106 126 D CA -1.519 52.503 54.000 0.036 0.000 0.905 126 D CB 0.672 41.497 40.800 0.041 0.000 1.202 126 D HN 0.171 nan 8.370 nan 0.000 0.426 127 P HA 0.148 nan 4.420 nan 0.000 0.272 127 P C -0.738 176.651 177.300 0.148 0.000 1.223 127 P CA -0.365 62.822 63.100 0.145 0.000 0.784 127 P CB 0.708 32.468 31.700 0.100 0.000 0.923 128 V N 1.360 121.364 119.914 0.151 0.000 2.577 128 V HA 0.541 4.662 4.120 0.001 0.000 0.303 128 V C -0.219 175.933 176.094 0.096 0.000 1.042 128 V CA -0.463 61.915 62.300 0.131 0.000 0.872 128 V CB 1.776 33.688 31.823 0.147 0.000 0.998 128 V HN 0.729 nan 8.190 nan 0.000 0.423 129 S N 5.302 121.048 115.700 0.077 0.000 2.526 129 S HA 0.826 5.297 4.470 0.001 0.000 0.293 129 S C -0.889 173.744 174.600 0.054 0.000 1.092 129 S CA -0.984 57.248 58.200 0.054 0.000 0.980 129 S CB 2.310 65.537 63.200 0.044 0.000 1.048 129 S HN 0.664 nan 8.310 nan 0.000 0.483 130 R N 1.397 121.923 120.500 0.043 0.000 2.670 130 R HA 0.596 4.936 4.340 0.001 0.000 0.289 130 R C -2.827 173.494 176.300 0.034 0.000 0.965 130 R CA -2.132 53.996 56.100 0.047 0.000 0.899 130 R CB 1.531 31.861 30.300 0.049 0.000 1.173 130 R HN 0.515 nan 8.270 nan 0.000 0.456 131 P HA -0.012 nan 4.420 nan 0.000 0.268 131 P C -0.167 177.148 177.300 0.026 0.000 1.204 131 P CA -0.449 62.668 63.100 0.029 0.000 0.768 131 P CB 0.494 32.213 31.700 0.032 0.000 0.842 132 V N 1.273 121.197 119.914 0.016 0.000 2.788 132 V HA 0.311 4.431 4.120 0.001 0.000 0.307 132 V C 0.377 176.484 176.094 0.021 0.000 1.069 132 V CA 0.167 62.473 62.300 0.011 0.000 1.173 132 V CB -0.395 31.428 31.823 -0.000 0.000 0.925 132 V HN 0.783 nan 8.190 nan 0.000 0.492 133 T N 1.635 116.206 114.554 0.028 0.000 2.841 133 T HA 0.577 4.928 4.350 0.001 0.000 0.276 133 T C 0.065 174.790 174.700 0.041 0.000 1.003 133 T CA -0.253 61.874 62.100 0.044 0.000 0.995 133 T CB 1.576 70.489 68.868 0.076 0.000 1.260 133 T HN 1.015 nan 8.240 nan 0.000 0.581 134 S N 0.353 116.079 115.700 0.044 0.000 2.532 134 S HA 0.428 4.898 4.470 0.001 0.000 0.318 134 S C -1.462 173.171 174.600 0.055 0.000 1.083 134 S CA -0.773 57.449 58.200 0.036 0.000 1.131 134 S CB -0.710 62.496 63.200 0.009 0.000 0.973 134 S HN 0.601 nan 8.310 nan 0.000 0.468 135 Y N 3.574 123.852 120.300 -0.038 0.000 2.334 135 Y HA 0.520 5.070 4.550 0.001 0.000 0.328 135 Y C 0.061 175.938 175.900 -0.037 0.000 1.130 135 Y CA -0.072 58.007 58.100 -0.034 0.000 1.163 135 Y CB 1.474 39.884 38.460 -0.085 0.000 1.207 135 Y HN 0.461 nan 8.280 nan 0.000 0.471 136 T N 5.901 120.230 114.554 -0.376 0.000 2.906 136 T HA 0.606 4.956 4.350 0.001 0.000 0.302 136 T C -0.591 174.026 174.700 -0.138 0.000 1.002 136 T CA -0.594 61.421 62.100 -0.142 0.000 0.988 136 T CB 0.578 69.382 68.868 -0.106 0.000 0.972 136 T HN 0.830 nan 8.240 nan 0.000 0.447 137 A N 3.100 126.012 122.820 0.153 0.000 2.386 137 A HA 0.656 4.976 4.320 0.001 0.000 0.248 137 A C 0.700 178.382 177.584 0.164 0.000 1.082 137 A CA -0.373 51.845 52.037 0.300 0.000 0.789 137 A CB 0.249 19.448 19.000 0.330 0.000 1.025 137 A HN 0.698 nan 8.150 nan 0.000 0.490 138 S N 2.386 118.206 115.700 0.199 0.000 2.617 138 S HA 0.467 4.938 4.470 0.001 0.000 0.269 138 S C -2.159 172.566 174.600 0.209 0.000 1.292 138 S CA -0.754 57.534 58.200 0.147 0.000 1.010 138 S CB 0.375 63.644 63.200 0.115 0.000 0.944 138 S HN 0.711 nan 8.310 nan 0.000 0.536 139 P HA 0.178 nan 4.420 nan 0.000 0.270 139 P C -2.709 174.670 177.300 0.132 0.000 1.223 139 P CA -1.298 61.895 63.100 0.155 0.000 0.785 139 P CB -0.861 30.891 31.700 0.087 0.000 0.923 140 P HA 0.017 nan 4.420 nan 0.000 0.268 140 P C -0.291 176.972 177.300 -0.061 0.000 1.204 140 P CA 0.413 63.453 63.100 -0.098 0.000 0.768 140 P CB 0.172 31.797 31.700 -0.125 0.000 0.842 141 D N 2.950 123.278 120.400 -0.120 0.000 2.468 141 D HA 0.038 4.679 4.640 0.001 0.000 0.218 141 D C 0.501 176.778 176.300 -0.039 0.000 1.155 141 D CA -0.225 53.747 54.000 -0.046 0.000 0.924 141 D CB -0.546 40.234 40.800 -0.034 0.000 1.029 141 D HN 0.026 nan 8.370 nan 0.000 0.515 142 N N 1.384 120.103 118.700 0.032 0.000 2.521 142 N HA -0.088 4.652 4.740 0.001 0.000 0.188 142 N C 1.439 177.017 175.510 0.113 0.000 1.146 142 N CA 0.442 53.547 53.050 0.091 0.000 0.893 142 N CB 0.087 38.695 38.487 0.203 0.000 0.975 142 N HN 0.559 nan 8.380 nan 0.000 0.451 143 T N -1.577 113.038 114.554 0.100 0.000 3.098 143 T HA -0.063 4.288 4.350 0.001 0.000 0.266 143 T C 1.540 176.349 174.700 0.181 0.000 1.145 143 T CA 0.465 62.642 62.100 0.127 0.000 1.092 143 T CB -0.465 68.472 68.868 0.114 0.000 0.908 143 T HN 0.438 nan 8.240 nan 0.000 0.526 144 I N -2.522 118.152 120.570 0.175 0.000 4.025 144 I HA 0.528 4.698 4.170 0.001 0.000 0.336 144 I C 0.395 176.712 176.117 0.333 0.000 1.390 144 I CA -1.026 60.455 61.300 0.303 0.000 1.099 144 I CB 0.297 38.483 38.000 0.310 0.000 1.049 144 I HN -0.051 nan 8.210 nan 0.000 0.394 145 R N 1.947 122.581 120.500 0.224 0.000 2.686 145 R HA 0.833 5.173 4.340 0.001 0.000 0.286 145 R C -1.402 174.899 176.300 0.003 0.000 0.969 145 R CA -0.477 55.751 56.100 0.215 0.000 0.898 145 R CB 2.091 32.467 30.300 0.127 0.000 1.183 145 R HN 0.257 nan 8.270 nan 0.000 0.456 146 A N 3.930 126.727 122.820 -0.038 0.000 2.350 146 A HA 0.685 5.005 4.320 0.001 0.000 0.324 146 A C -1.350 176.124 177.584 -0.184 0.000 1.118 146 A CA -0.596 51.400 52.037 -0.069 0.000 0.783 146 A CB 0.672 19.668 19.000 -0.008 0.000 1.236 146 A HN 0.567 nan 8.150 nan 0.000 0.457 147 F N 0.789 120.802 119.950 0.105 0.000 2.450 147 F HA 0.450 4.977 4.527 0.001 0.000 0.328 147 F C 1.994 177.757 175.800 -0.062 0.000 1.068 147 F CA -0.639 57.429 58.000 0.114 0.000 1.007 147 F CB 1.403 40.457 39.000 0.090 0.000 1.251 147 F HN 0.853 nan 8.300 nan 0.000 0.492 148 R N -0.101 120.535 120.500 0.226 0.000 2.134 148 R HA -0.230 4.111 4.340 0.001 0.000 0.248 148 R C 0.778 177.073 176.300 -0.008 0.000 1.143 148 R CA 2.404 58.530 56.100 0.043 0.000 0.957 148 R CB -0.795 29.588 30.300 0.138 0.000 0.867 148 R HN 0.510 nan 8.270 nan 0.000 0.441 149 D N 1.010 121.438 120.400 0.047 0.000 2.097 149 D HA -0.191 4.449 4.640 0.001 0.000 0.195 149 D C 2.057 178.365 176.300 0.013 0.000 0.989 149 D CA 1.892 55.903 54.000 0.019 0.000 0.827 149 D CB -0.357 40.453 40.800 0.016 0.000 0.966 149 D HN 0.702 nan 8.370 nan 0.000 0.456 150 E N 0.747 120.968 120.200 0.035 0.000 2.204 150 E HA -0.102 4.248 4.350 0.001 0.000 0.194 150 E C 1.979 178.559 176.600 -0.033 0.000 0.989 150 E CA 0.718 57.131 56.400 0.022 0.000 0.824 150 E CB -0.181 29.559 29.700 0.066 0.000 0.756 150 E HN 0.071 nan 8.360 nan 0.000 0.477 151 V N 1.713 121.554 119.914 -0.121 0.000 2.307 151 V HA -0.231 3.890 4.120 0.001 0.000 0.245 151 V C 2.513 178.577 176.094 -0.049 0.000 1.045 151 V CA 1.460 63.642 62.300 -0.195 0.000 1.024 151 V CB -0.469 31.019 31.823 -0.559 0.000 0.651 151 V HN 0.270 nan 8.190 nan 0.000 0.449 152 L N 0.320 121.550 121.223 0.013 0.000 2.042 152 L HA -0.200 4.140 4.340 0.001 0.000 0.210 152 L C 2.567 179.457 176.870 0.034 0.000 1.076 152 L CA 1.814 56.691 54.840 0.061 0.000 0.749 152 L CB -0.698 41.377 42.059 0.027 0.000 0.893 152 L HN 0.371 nan 8.230 nan 0.000 0.432 153 A N -0.654 122.176 122.820 0.016 0.000 2.167 153 A HA 0.114 4.434 4.320 0.001 0.000 0.214 153 A C 2.262 179.859 177.584 0.021 0.000 1.151 153 A CA 1.142 53.190 52.037 0.019 0.000 0.735 153 A CB -0.421 18.589 19.000 0.017 0.000 0.802 153 A HN 0.379 nan 8.150 nan 0.000 0.467 154 A N -0.514 122.315 122.820 0.015 0.000 2.218 154 A HA 0.374 4.695 4.320 0.001 0.000 0.209 154 A C 0.732 178.333 177.584 0.029 0.000 1.168 154 A CA -0.295 51.753 52.037 0.019 0.000 0.804 154 A CB -0.403 18.602 19.000 0.009 0.000 0.834 154 A HN 0.417 nan 8.150 nan 0.000 0.482 155 I N 1.589 122.181 120.570 0.036 0.000 2.742 155 I HA -0.098 4.073 4.170 0.001 0.000 0.287 155 I C 0.303 176.449 176.117 0.048 0.000 1.186 155 I CA 0.243 61.573 61.300 0.050 0.000 1.417 155 I CB 0.010 38.048 38.000 0.064 0.000 1.377 155 I HN 0.387 nan 8.210 nan 0.000 0.556 156 N N 3.344 122.075 118.700 0.052 0.000 2.900 156 N HA -0.170 4.571 4.740 0.001 0.000 0.240 156 N C 0.662 176.195 175.510 0.038 0.000 0.953 156 N CA 1.190 54.268 53.050 0.046 0.000 0.950 156 N CB -0.922 37.591 38.487 0.043 0.000 1.102 156 N HN 0.466 nan 8.380 nan 0.000 0.593 157 V N -0.731 119.205 119.914 0.036 0.000 2.908 157 V HA 0.120 4.241 4.120 0.001 0.000 0.240 157 V C 1.052 177.165 176.094 0.031 0.000 1.117 157 V CA 1.129 63.447 62.300 0.031 0.000 1.133 157 V CB 0.380 32.220 31.823 0.029 0.000 0.857 157 V HN 0.107 nan 8.190 nan 0.000 0.478 158 K N 0.747 121.167 120.400 0.033 0.000 2.281 158 K HA 0.410 4.731 4.320 0.001 0.000 0.242 158 K C -0.751 175.870 176.600 0.035 0.000 0.971 158 K CA -0.841 55.465 56.287 0.031 0.000 0.834 158 K CB 1.108 33.628 32.500 0.033 0.000 1.181 158 K HN 0.108 nan 8.250 nan 0.000 0.435 159 N N 1.773 120.485 118.700 0.021 0.000 2.458 159 N HA 0.075 4.815 4.740 0.001 0.000 0.258 159 N C -0.726 174.814 175.510 0.050 0.000 1.219 159 N CA 0.445 53.507 53.050 0.020 0.000 0.902 159 N CB 0.426 38.897 38.487 -0.027 0.000 1.076 159 N HN 0.313 nan 8.380 nan 0.000 0.455 160 L N 3.354 124.629 121.223 0.088 0.000 2.372 160 L HA 0.420 4.761 4.340 0.001 0.000 0.273 160 L C -0.523 176.433 176.870 0.143 0.000 0.989 160 L CA -0.718 54.227 54.840 0.174 0.000 0.841 160 L CB 1.450 43.655 42.059 0.243 0.000 1.225 160 L HN 0.250 nan 8.230 nan 0.000 0.414 161 I N 2.166 122.778 120.570 0.070 0.000 2.306 161 I HA 0.208 4.378 4.170 0.001 0.000 0.288 161 I C 0.009 175.947 176.117 -0.299 0.000 1.036 161 I CA -0.151 61.108 61.300 -0.069 0.000 1.221 161 I CB 1.020 38.988 38.000 -0.053 0.000 1.385 161 I HN 0.526 nan 8.210 nan 0.000 0.472 162 D N 6.349 126.484 120.400 -0.442 0.000 2.316 162 D HA 0.136 4.777 4.640 0.001 0.000 0.245 162 D C 0.859 176.871 176.300 -0.481 0.000 1.171 162 D CA -0.143 53.357 54.000 -0.832 0.000 0.856 162 D CB 1.820 42.349 40.800 -0.452 0.000 1.090 162 D HN 0.399 nan 8.370 nan 0.000 0.476 163 V N 2.089 121.754 119.914 -0.414 0.000 3.444 163 V HA 0.327 4.447 4.120 0.001 0.000 0.308 163 V C 0.968 176.967 176.094 -0.158 0.000 1.371 163 V CA -0.324 61.851 62.300 -0.209 0.000 1.141 163 V CB -0.509 31.255 31.823 -0.098 0.000 1.037 163 V HN 0.256 nan 8.190 nan 0.000 0.433 164 R N 1.714 122.096 120.500 -0.198 0.000 2.783 164 R HA 0.389 4.729 4.340 0.001 0.000 0.276 164 R C 0.852 177.099 176.300 -0.088 0.000 1.223 164 R CA 0.511 56.536 56.100 -0.124 0.000 1.173 164 R CB 0.140 30.370 30.300 -0.116 0.000 1.157 164 R HN 0.639 nan 8.270 nan 0.000 0.600 165 S N 0.387 116.059 115.700 -0.047 0.000 2.572 165 S HA 0.064 4.535 4.470 0.001 0.000 0.279 165 S C -1.881 172.703 174.600 -0.027 0.000 1.341 165 S CA -1.224 56.956 58.200 -0.034 0.000 1.043 165 S CB 1.018 64.215 63.200 -0.006 0.000 0.887 165 S HN 0.324 nan 8.310 nan 0.000 0.516 166 P HA -0.145 nan 4.420 nan 0.000 0.217 166 P C 0.680 178.028 177.300 0.079 0.000 1.151 166 P CA 1.395 64.493 63.100 -0.003 0.000 0.849 166 P CB -0.019 31.662 31.700 -0.032 0.000 0.787 167 D N -1.057 119.366 120.400 0.039 0.000 2.234 167 D HA -0.084 4.556 4.640 0.001 0.000 0.205 167 D C 1.852 178.164 176.300 0.020 0.000 0.962 167 D CA 0.786 54.807 54.000 0.035 0.000 0.855 167 D CB -0.267 40.544 40.800 0.019 0.000 0.951 167 D HN 0.337 nan 8.370 nan 0.000 0.500 168 E N -0.043 120.161 120.200 0.007 0.000 2.047 168 E HA -0.131 4.219 4.350 0.001 0.000 0.191 168 E C 1.811 178.375 176.600 -0.061 0.000 0.987 168 E CA 0.395 56.766 56.400 -0.049 0.000 0.799 168 E CB -0.148 29.507 29.700 -0.074 0.000 0.752 168 E HN 0.187 nan 8.360 nan 0.000 0.449 169 F N 1.893 121.758 119.950 -0.142 0.000 2.069 169 F HA -0.262 4.266 4.527 0.001 0.000 0.298 169 F C 2.537 178.391 175.800 0.090 0.000 1.113 169 F CA 1.928 59.870 58.000 -0.096 0.000 1.214 169 F CB -0.450 38.461 39.000 -0.149 0.000 0.978 169 F HN -0.023 nan 8.300 nan 0.000 0.474 170 S N -0.612 115.128 115.700 0.067 0.000 2.447 170 S HA 0.137 4.608 4.470 0.001 0.000 0.233 170 S C 1.850 176.401 174.600 -0.082 0.000 1.006 170 S CA 0.879 59.069 58.200 -0.017 0.000 0.957 170 S CB -0.522 62.724 63.200 0.076 0.000 0.773 170 S HN 1.112 nan 8.310 nan 0.000 0.507 171 G N 1.167 109.920 108.800 -0.078 0.000 2.179 171 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 171 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 171 G C 0.713 175.599 174.900 -0.024 0.000 0.990 171 G CA 0.373 45.428 45.100 -0.074 0.000 0.646 171 G HN 0.473 nan 8.290 nan 0.000 0.517 172 K N -0.125 120.269 120.400 -0.010 0.000 2.103 172 K HA 0.048 4.368 4.320 0.001 0.000 0.207 172 K C 0.735 177.341 176.600 0.010 0.000 1.048 172 K CA 1.303 57.593 56.287 0.005 0.000 0.930 172 K CB -0.146 32.361 32.500 0.012 0.000 0.716 172 K HN 0.590 nan 8.250 nan 0.000 0.444 173 I N 0.605 121.179 120.570 0.006 0.000 2.533 173 I HA 0.027 4.197 4.170 0.001 0.000 0.290 173 I C 0.607 176.734 176.117 0.016 0.000 1.056 173 I CA -0.580 60.730 61.300 0.016 0.000 1.057 173 I CB 1.984 39.994 38.000 0.017 0.000 1.240 173 I HN -0.113 nan 8.210 nan 0.000 0.423 174 L N 5.769 127.020 121.223 0.046 0.000 1.961 174 L HA 0.168 4.509 4.340 0.001 0.000 0.210 174 L C 0.745 177.671 176.870 0.093 0.000 1.072 174 L CA 2.005 56.898 54.840 0.089 0.000 0.749 174 L CB -0.035 42.091 42.059 0.112 0.000 0.889 174 L HN 0.850 nan 8.230 nan 0.000 0.432 175 A N -2.751 120.120 122.820 0.085 0.000 2.557 175 A HA 0.681 5.001 4.320 0.001 0.000 0.292 175 A C -2.465 175.157 177.584 0.063 0.000 1.139 175 A CA -0.886 51.201 52.037 0.084 0.000 0.665 175 A CB -0.554 18.521 19.000 0.124 0.000 1.285 175 A HN 0.150 nan 8.150 nan 0.000 0.433 186 R N 2.490 123.069 120.500 0.131 0.000 2.668 186 R HA 0.630 4.971 4.340 0.001 0.000 0.272 186 R C -2.709 173.865 176.300 0.456 0.000 1.019 186 R CA -1.737 54.489 56.100 0.211 0.000 0.894 186 R CB 1.955 32.347 30.300 0.153 0.000 1.228 186 R HN 0.588 nan 8.270 nan 0.000 0.460 187 P HA 0.572 nan 4.420 nan 0.000 0.281 187 P C 0.066 177.471 177.300 0.174 0.000 1.281 187 P CA 0.025 63.275 63.100 0.249 0.000 0.811 187 P CB 1.314 33.072 31.700 0.097 0.000 1.154 188 G N -0.858 107.861 108.800 -0.135 0.000 2.342 188 G HA2 0.102 4.062 3.960 0.001 0.000 0.220 188 G HA3 0.102 4.062 3.960 0.001 0.000 0.220 188 G C -1.187 173.332 174.900 -0.635 0.000 1.243 188 G CA -0.279 44.645 45.100 -0.293 0.000 1.083 188 G HN 1.090 nan 8.290 nan 0.000 0.500 189 H N -1.504 117.328 119.070 -0.398 0.000 2.990 189 H HA 0.666 5.223 4.556 0.001 0.000 0.343 189 H C -0.451 174.919 175.328 0.069 0.000 1.270 189 H CA -1.031 54.794 56.048 -0.371 0.000 1.118 189 H CB 1.228 30.691 29.762 -0.498 0.000 1.861 189 H HN 0.656 nan 8.280 nan 0.000 0.544 190 I N 1.913 122.681 120.570 0.329 0.000 2.556 190 I HA 0.092 4.263 4.170 0.001 0.000 0.284 190 I C -2.199 174.063 176.117 0.241 0.000 1.114 190 I CA -1.642 59.709 61.300 0.085 0.000 1.418 190 I CB 0.466 38.292 38.000 -0.289 0.000 1.394 190 I HN 0.236 nan 8.210 nan 0.000 0.552 191 P HA -0.005 nan 4.420 nan 0.000 0.264 191 P C 0.811 178.217 177.300 0.176 0.000 1.183 191 P CA 0.737 63.931 63.100 0.157 0.000 0.763 191 P CB 0.590 32.350 31.700 0.100 0.000 0.807 192 G N 1.596 110.512 108.800 0.193 0.000 2.184 192 G HA2 -0.232 3.728 3.960 0.001 0.000 0.264 192 G HA3 -0.232 3.728 3.960 0.001 0.000 0.264 192 G C 0.492 175.495 174.900 0.171 0.000 0.975 192 G CA 0.079 45.272 45.100 0.155 0.000 0.642 192 G HN 0.852 nan 8.290 nan 0.000 0.536 193 A N 0.074 123.041 122.820 0.245 0.000 2.445 193 A HA 0.661 4.982 4.320 0.001 0.000 0.242 193 A C 0.680 178.370 177.584 0.177 0.000 1.075 193 A CA 0.441 52.629 52.037 0.252 0.000 0.777 193 A CB 0.134 19.387 19.000 0.423 0.000 1.013 193 A HN 1.631 nan 8.150 nan 0.000 0.493 194 I N -0.275 120.319 120.570 0.041 0.000 2.562 194 I HA 0.448 4.618 4.170 0.001 0.000 0.301 194 I C -0.069 175.787 176.117 -0.434 0.000 1.003 194 I CA -0.773 60.438 61.300 -0.147 0.000 1.127 194 I CB 1.891 39.836 38.000 -0.092 0.000 1.304 194 I HN 0.692 nan 8.210 nan 0.000 0.446 195 N N 4.674 122.849 118.700 -0.875 0.000 2.437 195 N HA 0.458 5.198 4.740 0.001 0.000 0.259 195 N C -1.473 173.716 175.510 -0.534 0.000 0.983 195 N CA -0.478 51.951 53.050 -1.036 0.000 0.937 195 N CB 1.496 38.866 38.487 -1.861 0.000 1.122 195 N HN 0.570 nan 8.380 nan 0.000 0.499 196 V N 5.085 124.789 119.914 -0.350 0.000 2.380 196 V HA 0.315 4.435 4.120 0.001 0.000 0.272 196 V C -2.279 173.700 176.094 -0.192 0.000 1.011 196 V CA -1.603 60.549 62.300 -0.248 0.000 0.826 196 V CB 0.944 32.681 31.823 -0.144 0.000 1.040 196 V HN 0.689 nan 8.190 nan 0.000 0.441 197 P HA -0.077 nan 4.420 nan 0.000 0.261 197 P C 1.167 178.345 177.300 -0.202 0.000 1.173 197 P CA 0.086 63.081 63.100 -0.175 0.000 0.760 197 P CB 0.452 32.028 31.700 -0.206 0.000 0.783 198 W N 3.826 125.048 121.300 -0.131 0.000 2.331 198 W HA -0.204 4.457 4.660 0.000 0.000 0.291 198 W C 1.074 177.570 176.519 -0.039 0.000 1.214 198 W CA 1.850 59.145 57.345 -0.084 0.000 1.228 198 W CB -2.156 27.184 29.460 -0.200 0.000 1.135 198 W HN 0.384 nan 8.180 nan 0.000 0.537 199 S N 1.367 115.942 115.700 -1.875 0.000 2.481 199 S HA -0.080 4.391 4.470 0.001 0.000 0.231 199 S C 1.776 175.876 174.600 -0.833 0.000 0.996 199 S CA 0.684 57.669 58.200 -2.025 0.000 0.942 199 S CB -0.620 61.629 63.200 -1.584 0.000 0.768 199 S HN 0.312 nan 8.310 nan 0.000 0.520 200 R N 1.431 121.608 120.500 -0.537 0.000 2.200 200 R HA 0.066 4.406 4.340 0.001 0.000 0.234 200 R C 2.036 178.205 176.300 -0.218 0.000 1.127 200 R CA 1.162 57.062 56.100 -0.333 0.000 0.989 200 R CB -0.669 29.446 30.300 -0.309 0.000 0.869 200 R HN 0.602 nan 8.270 nan 0.000 0.459 201 A N 0.699 123.442 122.820 -0.127 0.000 2.251 201 A HA 0.389 4.709 4.320 0.001 0.000 0.209 201 A C 0.646 178.316 177.584 0.143 0.000 1.187 201 A CA 0.275 52.380 52.037 0.113 0.000 0.823 201 A CB 0.262 19.494 19.000 0.387 0.000 0.846 201 A HN 0.244 nan 8.150 nan 0.000 0.486 202 A N 0.157 122.947 122.820 -0.050 0.000 2.371 202 A HA 0.614 4.935 4.320 0.001 0.000 0.311 202 A C -0.439 177.090 177.584 -0.093 0.000 1.068 202 A CA -0.806 51.196 52.037 -0.059 0.000 0.744 202 A CB 0.741 19.677 19.000 -0.106 0.000 1.239 202 A HN 0.232 nan 8.150 nan 0.000 0.435 203 N N 0.789 119.461 118.700 -0.047 0.000 2.424 203 N HA 0.072 4.812 4.740 0.001 0.000 0.257 203 N C 0.889 176.367 175.510 -0.053 0.000 1.250 203 N CA -0.090 52.934 53.050 -0.043 0.000 0.946 203 N CB 0.669 39.149 38.487 -0.012 0.000 1.175 203 N HN 0.765 nan 8.380 nan 0.000 0.477 204 E N 0.140 120.313 120.200 -0.046 0.000 2.118 204 E HA -0.220 4.130 4.350 0.001 0.000 0.195 204 E C 0.499 177.084 176.600 -0.025 0.000 0.992 204 E CA 1.270 57.646 56.400 -0.040 0.000 0.804 204 E CB -0.027 29.652 29.700 -0.034 0.000 0.741 204 E HN 0.580 nan 8.360 nan 0.000 0.458 205 D N -0.990 119.401 120.400 -0.016 0.000 2.349 205 D HA -0.012 4.629 4.640 0.001 0.000 0.224 205 D C 1.308 177.609 176.300 0.000 0.000 1.029 205 D CA 0.886 54.884 54.000 -0.003 0.000 0.879 205 D CB 0.333 41.136 40.800 0.005 0.000 0.906 205 D HN 0.254 nan 8.370 nan 0.000 0.528 206 G N -0.059 108.730 108.800 -0.017 0.000 2.232 206 G HA2 -0.265 3.695 3.960 0.001 0.000 0.226 206 G HA3 -0.265 3.695 3.960 0.001 0.000 0.226 206 G C 0.564 175.412 174.900 -0.087 0.000 0.996 206 G CA 0.340 45.421 45.100 -0.031 0.000 0.626 206 G HN 0.790 nan 8.290 nan 0.000 0.509 207 T N -0.433 114.090 114.554 -0.052 0.000 2.860 207 T HA 0.587 4.938 4.350 0.001 0.000 0.299 207 T C 0.495 175.146 174.700 -0.082 0.000 1.045 207 T CA -0.377 61.692 62.100 -0.052 0.000 1.071 207 T CB 0.970 69.870 68.868 0.053 0.000 0.985 207 T HN 0.335 nan 8.240 nan 0.000 0.537 208 F N 1.329 121.347 119.950 0.114 0.000 2.506 208 F HA 0.331 4.858 4.527 0.001 0.000 0.351 208 F C 1.482 177.329 175.800 0.079 0.000 1.136 208 F CA -0.386 57.686 58.000 0.120 0.000 1.298 208 F CB 0.498 39.573 39.000 0.124 0.000 1.145 208 F HN 0.511 nan 8.300 nan 0.000 0.593 209 K N 0.919 121.474 120.400 0.258 0.000 2.149 209 K HA 0.213 4.533 4.320 0.001 0.000 0.245 209 K C 0.353 177.033 176.600 0.134 0.000 1.024 209 K CA -0.414 55.959 56.287 0.142 0.000 0.899 209 K CB 0.520 33.072 32.500 0.086 0.000 1.038 209 K HN 0.778 nan 8.250 nan 0.000 0.496 210 S N 0.438 116.184 115.700 0.077 0.000 2.589 210 S HA -0.015 4.455 4.470 0.001 0.000 0.265 210 S C 0.522 175.144 174.600 0.038 0.000 1.342 210 S CA -0.424 57.807 58.200 0.051 0.000 1.005 210 S CB 0.647 63.865 63.200 0.030 0.000 0.909 210 S HN 0.486 nan 8.310 nan 0.000 0.555 211 D N 0.789 121.197 120.400 0.012 0.000 2.123 211 D HA -0.144 4.497 4.640 0.001 0.000 0.196 211 D C 1.777 178.081 176.300 0.007 0.000 0.992 211 D CA 1.823 55.819 54.000 -0.005 0.000 0.833 211 D CB -0.454 40.327 40.800 -0.033 0.000 0.954 211 D HN 0.890 nan 8.370 nan 0.000 0.455 212 E N 0.813 121.015 120.200 0.004 0.000 2.038 212 E HA -0.211 4.139 4.350 0.001 0.000 0.195 212 E C 1.790 178.393 176.600 0.005 0.000 1.000 212 E CA 1.154 57.554 56.400 0.001 0.000 0.803 212 E CB 0.089 29.787 29.700 -0.003 0.000 0.750 212 E HN 0.304 nan 8.360 nan 0.000 0.448 213 E N 0.244 120.448 120.200 0.007 0.000 2.077 213 E HA -0.190 4.160 4.350 0.001 0.000 0.193 213 E C 2.304 178.905 176.600 0.003 0.000 0.989 213 E CA 1.256 57.654 56.400 -0.003 0.000 0.800 213 E CB -0.067 29.634 29.700 0.001 0.000 0.746 213 E HN 0.345 nan 8.360 nan 0.000 0.452 214 L N 0.465 121.718 121.223 0.049 0.000 2.072 214 L HA -0.085 4.256 4.340 0.001 0.000 0.205 214 L C 2.616 179.588 176.870 0.170 0.000 1.079 214 L CA 0.886 55.799 54.840 0.122 0.000 0.752 214 L CB -0.468 41.701 42.059 0.183 0.000 0.906 214 L HN 0.110 nan 8.230 nan 0.000 0.436 215 A N 0.212 123.098 122.820 0.111 0.000 1.902 215 A HA -0.257 4.064 4.320 0.001 0.000 0.217 215 A C 2.420 180.053 177.584 0.081 0.000 1.181 215 A CA 2.021 54.127 52.037 0.115 0.000 0.623 215 A CB -0.461 18.570 19.000 0.051 0.000 0.818 215 A HN 0.336 nan 8.150 nan 0.000 0.443 216 K N -0.720 119.694 120.400 0.025 0.000 2.026 216 K HA -0.145 4.175 4.320 0.001 0.000 0.208 216 K C 1.956 178.521 176.600 -0.058 0.000 1.048 216 K CA 1.483 57.762 56.287 -0.013 0.000 0.929 216 K CB -0.349 32.134 32.500 -0.027 0.000 0.713 216 K HN 0.316 nan 8.250 nan 0.000 0.439 217 L N 0.826 121.978 121.223 -0.118 0.000 1.997 217 L HA -0.254 4.086 4.340 0.001 0.000 0.216 217 L C 2.005 178.675 176.870 -0.333 0.000 1.074 217 L CA 1.927 56.596 54.840 -0.286 0.000 0.763 217 L CB -0.730 41.057 42.059 -0.455 0.000 0.890 217 L HN 0.262 nan 8.230 nan 0.000 0.434 218 Y N -0.696 119.577 120.300 -0.045 0.000 2.314 218 Y HA 0.024 4.575 4.550 0.001 0.000 0.293 218 Y C 2.440 178.311 175.900 -0.048 0.000 1.129 218 Y CA 0.984 59.050 58.100 -0.056 0.000 1.201 218 Y CB -1.030 37.396 38.460 -0.057 0.000 0.999 218 Y HN 0.312 nan 8.280 nan 0.000 0.541 219 A N 0.443 123.313 122.820 0.084 0.000 1.845 219 A HA -0.206 4.114 4.320 0.001 0.000 0.215 219 A C 1.903 179.486 177.584 -0.001 0.000 1.195 219 A CA 2.078 54.140 52.037 0.041 0.000 0.616 219 A CB -0.886 18.134 19.000 0.034 0.000 0.832 219 A HN 0.331 nan 8.150 nan 0.000 0.443 220 D N 0.188 120.569 120.400 -0.031 0.000 2.133 220 D HA -0.150 4.491 4.640 0.001 0.000 0.192 220 D C 2.063 178.326 176.300 -0.063 0.000 1.001 220 D CA 1.846 55.815 54.000 -0.053 0.000 0.844 220 D CB -0.491 40.263 40.800 -0.077 0.000 0.944 220 D HN 0.452 nan 8.370 nan 0.000 0.447 221 A N -0.624 122.145 122.820 -0.085 0.000 2.121 221 A HA 0.289 4.609 4.320 0.001 0.000 0.218 221 A C 1.758 179.312 177.584 -0.050 0.000 1.154 221 A CA 1.598 53.578 52.037 -0.095 0.000 0.679 221 A CB -0.210 18.707 19.000 -0.139 0.000 0.795 221 A HN 0.366 nan 8.150 nan 0.000 0.458 222 G N -1.835 106.955 108.800 -0.017 0.000 2.141 222 G HA2 -0.100 3.860 3.960 0.001 0.000 0.164 222 G HA3 -0.100 3.860 3.960 0.001 0.000 0.164 222 G C -0.022 174.884 174.900 0.011 0.000 1.009 222 G CA -0.045 45.054 45.100 -0.002 0.000 0.677 222 G HN 0.869 nan 8.290 nan 0.000 0.508 223 L N 1.738 122.978 121.223 0.027 0.000 2.562 223 L HA 0.438 4.779 4.340 0.001 0.000 0.271 223 L C 0.220 177.096 176.870 0.009 0.000 1.167 223 L CA -0.158 54.688 54.840 0.010 0.000 0.917 223 L CB 0.649 42.714 42.059 0.010 0.000 1.187 223 L HN 0.196 nan 8.230 nan 0.000 0.482 224 D N 3.901 124.302 120.400 0.000 0.000 2.339 224 D HA 0.040 4.681 4.640 0.001 0.000 0.241 224 D C 0.526 176.837 176.300 0.018 0.000 1.183 224 D CA -0.058 53.949 54.000 0.013 0.000 0.859 224 D CB 0.711 41.519 40.800 0.014 0.000 1.067 224 D HN 0.537 nan 8.370 nan 0.000 0.484 225 N N 1.466 120.189 118.700 0.038 0.000 2.571 225 N HA -0.113 4.627 4.740 0.001 0.000 0.189 225 N C 1.374 176.911 175.510 0.044 0.000 1.154 225 N CA 0.268 53.355 53.050 0.062 0.000 0.907 225 N CB 0.204 38.734 38.487 0.072 0.000 0.977 225 N HN 0.426 nan 8.380 nan 0.000 0.449 226 S N -1.031 114.687 115.700 0.030 0.000 2.558 226 S HA 0.142 4.613 4.470 0.001 0.000 0.217 226 S C 0.602 175.217 174.600 0.025 0.000 0.975 226 S CA 0.135 58.351 58.200 0.025 0.000 0.912 226 S CB 0.393 63.605 63.200 0.020 0.000 0.776 226 S HN 0.045 nan 8.310 nan 0.000 0.526 227 K N 1.092 121.506 120.400 0.023 0.000 2.328 227 K HA 0.443 4.764 4.320 0.001 0.000 0.246 227 K C -0.488 176.121 176.600 0.015 0.000 0.955 227 K CA -0.685 55.613 56.287 0.019 0.000 0.817 227 K CB 1.772 34.282 32.500 0.016 0.000 1.208 227 K HN 0.246 nan 8.250 nan 0.000 0.432 228 E N 0.665 120.877 120.200 0.020 0.000 2.376 228 E HA 0.190 4.540 4.350 0.001 0.000 0.254 228 E C -0.473 176.128 176.600 0.003 0.000 1.213 228 E CA -0.100 56.312 56.400 0.020 0.000 0.945 228 E CB 0.891 30.613 29.700 0.038 0.000 1.057 228 E HN 0.371 nan 8.360 nan 0.000 0.479 229 T N 0.652 115.208 114.554 0.002 0.000 2.909 229 T HA 0.569 4.920 4.350 0.001 0.000 0.299 229 T C -0.524 174.203 174.700 0.045 0.000 1.073 229 T CA -0.596 61.495 62.100 -0.014 0.000 0.999 229 T CB 0.855 69.651 68.868 -0.119 0.000 1.098 229 T HN 0.250 nan 8.240 nan 0.000 0.477 230 I N 1.625 122.234 120.570 0.065 0.000 2.582 230 I HA 0.698 4.869 4.170 0.001 0.000 0.292 230 I C -0.275 175.932 176.117 0.149 0.000 1.066 230 I CA -1.063 60.310 61.300 0.122 0.000 1.053 230 I CB 1.959 40.028 38.000 0.115 0.000 1.241 230 I HN 0.735 nan 8.210 nan 0.000 0.421 231 A N 5.583 128.494 122.820 0.152 0.000 2.325 231 A HA 0.897 5.217 4.320 0.001 0.000 0.333 231 A C -1.363 176.338 177.584 0.195 0.000 1.155 231 A CA -0.338 51.764 52.037 0.109 0.000 0.814 231 A CB 1.062 20.080 19.000 0.030 0.000 1.206 231 A HN 0.724 nan 8.150 nan 0.000 0.482 232 Y N -1.166 119.149 120.300 0.025 0.000 2.597 232 Y HA 0.717 5.267 4.550 0.001 0.000 0.340 232 Y C -0.318 175.557 175.900 -0.040 0.000 1.097 232 Y CA -1.074 57.032 58.100 0.010 0.000 1.037 232 Y CB 0.494 39.056 38.460 0.170 0.000 1.305 232 Y HN 0.826 nan 8.280 nan 0.000 0.463 233 C N 1.269 120.585 119.300 0.028 0.000 4.337 233 C HA 0.534 4.995 4.460 0.001 0.000 0.261 233 C C 1.591 176.643 174.990 0.104 0.000 4.123 233 C CA -0.607 58.362 59.018 -0.082 0.000 1.751 233 C CB 0.893 28.484 27.740 -0.247 0.000 4.928 233 C HN 1.077 nan 8.230 nan 0.000 0.515 234 R N 0.437 120.953 120.500 0.026 0.000 2.087 234 R HA 0.261 4.601 4.340 0.001 0.000 0.216 234 R C 1.121 177.473 176.300 0.086 0.000 1.114 234 R CA 1.604 57.782 56.100 0.129 0.000 1.002 234 R CB -0.129 30.227 30.300 0.093 0.000 0.903 234 R HN 0.785 nan 8.270 nan 0.000 0.445 235 I N -3.897 116.696 120.570 0.037 0.000 3.817 235 I HA 0.505 4.675 4.170 0.001 0.000 0.325 235 I C 0.389 176.559 176.117 0.087 0.000 1.550 235 I CA -0.035 61.327 61.300 0.105 0.000 1.100 235 I CB 1.398 39.544 38.000 0.244 0.000 1.216 235 I HN 0.255 nan 8.210 nan 0.000 0.481 236 G N 1.067 109.784 108.800 -0.139 0.000 2.143 236 G HA2 -0.369 3.591 3.960 0.001 0.000 0.249 236 G HA3 -0.369 3.591 3.960 0.001 0.000 0.249 236 G C 0.596 174.954 174.900 -0.903 0.000 0.981 236 G CA 0.831 45.697 45.100 -0.390 0.000 0.665 236 G HN 0.632 nan 8.290 nan 0.000 0.528 237 E N 0.074 119.856 120.200 -0.698 0.000 2.042 237 E HA 0.141 4.491 4.350 0.001 0.000 0.189 237 E C 2.243 178.273 176.600 -0.949 0.000 0.974 237 E CA 1.520 57.377 56.400 -0.905 0.000 0.806 237 E CB -0.424 28.847 29.700 -0.714 0.000 0.769 237 E HN 0.664 nan 8.360 nan 0.000 0.451 238 R N 0.937 120.861 120.500 -0.960 0.000 2.240 238 R HA 0.037 4.378 4.340 0.001 0.000 0.203 238 R C 2.703 178.732 176.300 -0.450 0.000 1.011 238 R CA 1.214 56.727 56.100 -0.979 0.000 1.007 238 R CB 0.093 29.594 30.300 -1.331 0.000 0.911 238 R HN 0.474 nan 8.270 nan 0.000 0.468 239 S N -0.447 114.991 115.700 -0.437 0.000 2.453 239 S HA -0.011 4.460 4.470 0.001 0.000 0.231 239 S C 1.900 176.347 174.600 -0.255 0.000 1.005 239 S CA 0.806 58.845 58.200 -0.268 0.000 0.949 239 S CB 0.033 63.084 63.200 -0.248 0.000 0.774 239 S HN 0.061 nan 8.310 nan 0.000 0.510 240 S N 1.064 116.467 115.700 -0.495 0.000 2.370 240 S HA -0.171 4.300 4.470 0.001 0.000 0.226 240 S C 1.850 176.511 174.600 0.101 0.000 1.033 240 S CA 1.405 59.373 58.200 -0.388 0.000 1.011 240 S CB -0.636 62.195 63.200 -0.616 0.000 0.852 240 S HN 0.746 nan 8.310 nan 0.000 0.457 241 H N 0.821 119.880 119.070 -0.018 0.000 2.363 241 H HA 0.001 4.557 4.556 0.001 0.000 0.301 241 H C 2.060 177.582 175.328 0.324 0.000 1.074 241 H CA 1.782 57.957 56.048 0.212 0.000 1.354 241 H CB -0.433 29.437 29.762 0.180 0.000 1.397 241 H HN 0.288 nan 8.280 nan 0.000 0.516 242 T N 0.400 115.194 114.554 0.398 0.000 2.746 242 T HA -0.176 4.174 4.350 0.001 0.000 0.267 242 T C 1.647 176.413 174.700 0.110 0.000 1.039 242 T CA 1.393 63.654 62.100 0.267 0.000 1.142 242 T CB -0.593 68.377 68.868 0.172 0.000 0.866 242 T HN 0.542 nan 8.240 nan 0.000 0.444 243 W N 1.135 122.407 121.300 -0.046 0.000 2.321 243 W HA -0.196 4.464 4.660 0.001 0.000 0.306 243 W C 1.799 178.307 176.519 -0.018 0.000 1.217 243 W CA 0.954 58.262 57.345 -0.062 0.000 1.257 243 W CB -0.639 28.758 29.460 -0.104 0.000 1.145 243 W HN 0.247 nan 8.180 nan 0.000 0.509 244 F N 0.360 120.294 119.950 -0.025 0.000 2.134 244 F HA -0.229 4.298 4.527 0.001 0.000 0.299 244 F C 2.122 177.608 175.800 -0.524 0.000 1.097 244 F CA 2.475 60.249 58.000 -0.375 0.000 1.264 244 F CB -0.842 37.991 39.000 -0.278 0.000 1.001 244 F HN -0.224 nan 8.300 nan 0.000 0.479 245 V N 0.605 120.357 119.914 -0.269 0.000 2.358 245 V HA -0.298 3.823 4.120 0.001 0.000 0.246 245 V C 2.396 178.247 176.094 -0.404 0.000 1.047 245 V CA 2.010 64.117 62.300 -0.322 0.000 1.035 245 V CB -0.627 31.209 31.823 0.021 0.000 0.658 245 V HN 0.362 nan 8.190 nan 0.000 0.452 246 L N -0.720 120.251 121.223 -0.421 0.000 2.044 246 L HA -0.106 4.235 4.340 0.001 0.000 0.205 246 L C 2.699 179.358 176.870 -0.352 0.000 1.075 246 L CA 1.791 56.402 54.840 -0.381 0.000 0.747 246 L CB -0.487 41.291 42.059 -0.468 0.000 0.903 246 L HN 0.210 nan 8.230 nan 0.000 0.435 247 R N -0.344 119.770 120.500 -0.642 0.000 2.066 247 R HA -0.076 4.264 4.340 0.001 0.000 0.224 247 R C 2.194 178.119 176.300 -0.625 0.000 1.122 247 R CA 0.945 56.658 56.100 -0.646 0.000 0.974 247 R CB 0.217 29.918 30.300 -0.997 0.000 0.871 247 R HN 0.217 nan 8.270 nan 0.000 0.435 248 E N 0.245 119.913 120.200 -0.887 0.000 2.140 248 E HA -0.044 4.306 4.350 0.001 0.000 0.191 248 E C 2.057 178.195 176.600 -0.770 0.000 0.973 248 E CA 0.634 56.514 56.400 -0.866 0.000 0.829 248 E CB 0.192 29.093 29.700 -1.332 0.000 0.781 248 E HN 0.366 nan 8.360 nan 0.000 0.466 249 L N 0.128 120.861 121.223 -0.817 0.000 2.130 249 L HA 0.050 4.391 4.340 0.001 0.000 0.200 249 L C 2.344 179.007 176.870 -0.346 0.000 1.075 249 L CA 0.576 55.087 54.840 -0.547 0.000 0.768 249 L CB -0.247 41.502 42.059 -0.517 0.000 0.933 249 L HN 0.019 nan 8.230 nan 0.000 0.451 250 L N -0.238 120.800 121.223 -0.308 0.000 2.554 250 L HA 0.143 4.484 4.340 0.001 0.000 0.226 250 L C 1.404 178.085 176.870 -0.315 0.000 1.137 250 L CA 0.592 55.290 54.840 -0.236 0.000 0.863 250 L CB -0.470 41.518 42.059 -0.119 0.000 0.985 250 L HN 0.546 nan 8.230 nan 0.000 0.451 251 G N -0.565 108.050 108.800 -0.308 0.000 2.148 251 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 251 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 251 G C 0.220 174.957 174.900 -0.271 0.000 0.981 251 G CA -0.241 44.693 45.100 -0.277 0.000 0.670 251 G HN 0.458 nan 8.290 nan 0.000 0.528 252 H N 0.017 118.964 119.070 -0.205 0.000 3.004 252 H HA 0.415 4.972 4.556 0.001 0.000 0.316 252 H C 1.651 176.896 175.328 -0.138 0.000 1.014 252 H CA 1.048 57.001 56.048 -0.158 0.000 1.454 252 H CB 0.916 30.574 29.762 -0.174 0.000 1.472 252 H HN 0.657 nan 8.280 nan 0.000 0.571 253 Q N 3.660 123.467 119.800 0.012 0.000 2.389 253 Q HA -0.019 4.321 4.340 0.001 0.000 0.204 253 Q C 0.484 176.509 176.000 0.042 0.000 0.944 253 Q CA 0.738 56.543 55.803 0.003 0.000 0.908 253 Q CB 0.239 28.976 28.738 -0.002 0.000 1.002 253 Q HN 0.610 nan 8.270 nan 0.000 0.493 254 N N 0.551 119.287 118.700 0.059 0.000 2.746 254 N HA 0.428 5.169 4.740 0.001 0.000 0.250 254 N C -1.686 173.875 175.510 0.085 0.000 1.146 254 N CA 0.021 53.120 53.050 0.081 0.000 0.828 254 N CB 1.831 40.359 38.487 0.068 0.000 1.158 254 N HN 0.188 nan 8.380 nan 0.000 0.519 255 V N 1.285 121.281 119.914 0.137 0.000 2.577 255 V HA 0.437 4.557 4.120 0.001 0.000 0.303 255 V C -0.106 176.253 176.094 0.442 0.000 1.042 255 V CA -0.776 61.632 62.300 0.178 0.000 0.872 255 V CB 2.462 34.282 31.823 -0.004 0.000 0.998 255 V HN 0.256 nan 8.190 nan 0.000 0.423 256 K N 2.434 123.041 120.400 0.345 0.000 2.203 256 K HA 0.507 4.827 4.320 0.001 0.000 0.251 256 K C -0.608 176.123 176.600 0.218 0.000 0.944 256 K CA -0.828 55.646 56.287 0.311 0.000 0.829 256 K CB 1.670 34.282 32.500 0.186 0.000 1.125 256 K HN 0.609 nan 8.250 nan 0.000 0.430 257 N N 1.906 120.592 118.700 -0.025 0.000 2.414 257 N HA 0.026 4.767 4.740 0.001 0.000 0.256 257 N C -1.479 173.972 175.510 -0.097 0.000 1.029 257 N CA -0.344 52.511 53.050 -0.325 0.000 0.948 257 N CB 0.363 38.072 38.487 -1.297 0.000 1.102 257 N HN 0.437 nan 8.380 nan 0.000 0.496 258 Y N 4.760 124.992 120.300 -0.114 0.000 2.616 258 Y HA 0.106 4.656 4.550 0.001 0.000 0.350 258 Y C 1.204 177.075 175.900 -0.048 0.000 1.119 258 Y CA -1.191 56.884 58.100 -0.041 0.000 1.467 258 Y CB -0.326 38.161 38.460 0.044 0.000 1.287 258 Y HN 0.615 nan 8.280 nan 0.000 0.504 259 D N 1.963 122.351 120.400 -0.020 0.000 2.178 259 D HA -0.155 4.486 4.640 0.001 0.000 0.202 259 D C 2.013 178.247 176.300 -0.109 0.000 0.974 259 D CA 1.047 55.028 54.000 -0.032 0.000 0.841 259 D CB -0.528 40.446 40.800 0.289 0.000 0.953 259 D HN 0.706 nan 8.370 nan 0.000 0.478 260 G N 0.512 109.167 108.800 -0.242 0.000 2.491 260 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 260 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 260 G C 0.876 175.379 174.900 -0.663 0.000 1.180 260 G CA 1.780 46.665 45.100 -0.359 0.000 0.774 260 G HN 0.462 nan 8.290 nan 0.000 0.562 261 S N -2.661 112.117 115.700 -1.538 0.000 3.251 261 S HA -0.210 4.260 4.470 0.001 0.000 0.633 261 S C 0.858 175.375 174.600 -0.139 0.000 2.788 261 S CA 0.738 58.565 58.200 -0.621 0.000 3.086 261 S CB -1.469 61.639 63.200 -0.153 0.000 0.327 261 S HN 0.541 nan 8.310 nan 0.000 1.718 262 W N 1.877 123.186 121.300 0.014 0.000 2.436 262 W HA -0.136 4.524 4.660 0.000 0.000 0.284 262 W C 2.475 179.059 176.519 0.107 0.000 1.225 262 W CA 2.020 59.443 57.345 0.129 0.000 1.271 262 W CB -0.944 28.627 29.460 0.185 0.000 1.114 262 W HN 0.965 nan 8.180 nan 0.000 0.559 263 T N -1.813 112.812 114.554 0.118 0.000 2.833 263 T HA -0.282 4.069 4.350 0.001 0.000 0.269 263 T C 1.514 176.182 174.700 -0.053 0.000 1.054 263 T CA 1.725 63.848 62.100 0.038 0.000 1.135 263 T CB -0.437 68.479 68.868 0.079 0.000 0.869 263 T HN 0.341 nan 8.240 nan 0.000 0.466 264 E N -0.292 119.873 120.200 -0.058 0.000 2.030 264 E HA -0.084 4.266 4.350 0.001 0.000 0.189 264 E C 2.075 178.602 176.600 -0.121 0.000 0.974 264 E CA 0.297 56.670 56.400 -0.045 0.000 0.807 264 E CB -0.325 29.398 29.700 0.038 0.000 0.771 264 E HN 0.579 nan 8.360 nan 0.000 0.451 265 Y N 0.715 120.872 120.300 -0.238 0.000 2.128 265 Y HA -0.096 4.454 4.550 0.001 0.000 0.284 265 Y C 2.084 177.537 175.900 -0.745 0.000 1.154 265 Y CA 2.081 59.964 58.100 -0.361 0.000 1.149 265 Y CB -0.455 37.833 38.460 -0.286 0.000 0.976 265 Y HN 0.177 nan 8.280 nan 0.000 0.505 266 G N -2.049 106.093 108.800 -1.097 0.000 2.776 266 G HA2 -0.097 3.864 3.960 0.001 0.000 0.209 266 G HA3 -0.097 3.864 3.960 0.001 0.000 0.209 266 G C 1.281 175.908 174.900 -0.455 0.000 1.145 266 G CA 0.926 45.350 45.100 -1.126 0.000 0.791 266 G HN 0.414 nan 8.290 nan 0.000 0.530 267 S N -0.519 114.968 115.700 -0.355 0.000 2.559 267 S HA 0.298 4.768 4.470 0.001 0.000 0.226 267 S C 0.758 175.240 174.600 -0.197 0.000 1.030 267 S CA -0.597 57.483 58.200 -0.200 0.000 0.956 267 S CB 0.364 63.490 63.200 -0.123 0.000 0.900 267 S HN 0.185 nan 8.310 nan 0.000 0.510 268 L N 2.788 123.841 121.223 -0.283 0.000 2.540 268 L HA 0.123 4.464 4.340 0.001 0.000 0.276 268 L C 0.042 176.775 176.870 -0.228 0.000 1.212 268 L CA -0.145 54.534 54.840 -0.269 0.000 0.893 268 L CB 0.199 42.014 42.059 -0.407 0.000 1.138 268 L HN 0.009 nan 8.230 nan 0.000 0.491 269 V N 3.221 123.041 119.914 -0.156 0.000 2.555 269 V HA 0.225 4.346 4.120 0.001 0.000 0.286 269 V C 1.134 177.151 176.094 -0.128 0.000 1.044 269 V CA 1.083 63.311 62.300 -0.119 0.000 1.026 269 V CB 0.920 32.694 31.823 -0.083 0.000 0.981 269 V HN 1.115 nan 8.190 nan 0.000 0.480 270 G N 4.025 112.761 108.800 -0.108 0.000 2.148 270 G HA2 -0.141 3.820 3.960 0.001 0.000 0.254 270 G HA3 -0.141 3.820 3.960 0.001 0.000 0.254 270 G C 0.350 175.184 174.900 -0.111 0.000 0.981 270 G CA 0.119 45.166 45.100 -0.088 0.000 0.670 270 G HN 1.489 nan 8.290 nan 0.000 0.528 271 A N 0.518 123.227 122.820 -0.184 0.000 2.366 271 A HA 0.713 5.034 4.320 0.001 0.000 0.272 271 A C -1.374 176.168 177.584 -0.070 0.000 1.135 271 A CA -1.001 50.889 52.037 -0.246 0.000 0.804 271 A CB 0.416 19.015 19.000 -0.668 0.000 1.064 271 A HN 0.187 nan 8.150 nan 0.000 0.499 272 P HA 0.378 nan 4.420 nan 0.000 0.268 272 P C -0.775 176.660 177.300 0.226 0.000 1.205 272 P CA 0.358 63.526 63.100 0.112 0.000 0.771 272 P CB 0.433 32.201 31.700 0.113 0.000 0.858 273 I N 1.351 122.016 120.570 0.158 0.000 2.686 273 I HA 0.369 4.540 4.170 0.001 0.000 0.295 273 I C -0.030 176.090 176.117 0.004 0.000 1.114 273 I CA -0.786 60.624 61.300 0.184 0.000 1.038 273 I CB 2.697 40.836 38.000 0.233 0.000 1.238 273 I HN 0.355 nan 8.210 nan 0.000 0.420 274 E N 6.624 126.711 120.200 -0.188 0.000 2.266 274 E HA 0.670 5.020 4.350 0.001 0.000 0.268 274 E C -1.865 174.325 176.600 -0.683 0.000 0.879 274 E CA -0.600 55.588 56.400 -0.353 0.000 0.762 274 E CB 2.372 31.917 29.700 -0.259 0.000 1.199 274 E HN 0.504 nan 8.360 nan 0.000 0.422 275 L N 2.095 123.090 121.223 -0.380 0.000 2.331 275 L HA 0.769 5.109 4.340 0.001 0.000 0.268 275 L C 0.502 177.273 176.870 -0.165 0.000 1.015 275 L CA -0.237 54.427 54.840 -0.294 0.000 0.807 275 L CB 1.674 43.652 42.059 -0.135 0.000 1.293 275 L HN 0.948 nan 8.230 nan 0.000 0.451 276 G N 0.588 109.338 108.800 -0.083 0.000 2.730 276 G HA2 -0.137 3.823 3.960 0.001 0.000 0.686 276 G HA3 -0.137 3.823 3.960 0.001 0.000 0.686 276 G C -0.318 174.642 174.900 0.100 0.000 1.343 276 G CA -0.323 44.787 45.100 0.018 0.000 0.826 276 G HN 0.879 nan 8.290 nan 0.000 0.582 277 S N 0.000 115.794 115.700 0.157 0.000 2.498 277 S HA 0.000 4.470 4.470 0.001 0.000 0.327 277 S CA 0.000 58.379 58.200 0.299 0.000 1.107 277 S CB 0.000 63.307 63.200 0.178 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517