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 3jsx_1_E DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.677 174.900 -0.371 0.000 0.946 2 G CA 0.000 44.908 45.100 -0.319 0.000 0.502 3 R N -0.082 120.030 120.500 -0.646 0.000 2.541 3 R HA 0.675 5.015 4.340 0.001 0.000 0.263 3 R C 0.176 176.337 176.300 -0.232 0.000 1.112 3 R CA -0.593 55.130 56.100 -0.628 0.000 1.170 3 R CB 1.100 30.672 30.300 -1.213 0.000 1.167 3 R HN 0.452 nan 8.270 nan 0.000 0.582 4 R N -0.375 120.176 120.500 0.084 0.000 2.711 4 R HA 0.649 4.989 4.340 0.001 0.000 0.284 4 R C -1.217 175.347 176.300 0.440 0.000 0.968 4 R CA -0.728 55.540 56.100 0.279 0.000 0.924 4 R CB 2.213 32.588 30.300 0.125 0.000 1.162 4 R HN 0.622 nan 8.270 nan 0.000 0.465 5 A N 2.290 125.267 122.820 0.261 0.000 2.427 5 A HA 0.498 4.819 4.320 0.001 0.000 0.298 5 A C -1.752 175.816 177.584 -0.028 0.000 1.036 5 A CA -0.638 51.416 52.037 0.029 0.000 0.701 5 A CB 1.490 20.334 19.000 -0.260 0.000 1.250 5 A HN 0.516 nan 8.150 nan 0.000 0.412 6 L N 3.481 124.660 121.223 -0.073 0.000 2.305 6 L HA 0.745 5.085 4.340 0.001 0.000 0.284 6 L C -1.044 175.695 176.870 -0.218 0.000 1.013 6 L CA -0.271 54.506 54.840 -0.104 0.000 0.819 6 L CB 0.735 42.762 42.059 -0.053 0.000 1.227 6 L HN 0.568 nan 8.230 nan 0.000 0.417 7 I N 5.731 126.178 120.570 -0.205 0.000 2.359 7 I HA 0.440 4.610 4.170 0.001 0.000 0.294 7 I C -0.658 175.287 176.117 -0.287 0.000 0.987 7 I CA -0.904 60.249 61.300 -0.245 0.000 1.225 7 I CB 1.708 39.602 38.000 -0.178 0.000 1.366 7 I HN 0.309 nan 8.210 nan 0.000 0.466 8 V N 7.014 126.709 119.914 -0.365 0.000 2.448 8 V HA 0.441 4.562 4.120 0.001 0.000 0.295 8 V C -0.431 175.566 176.094 -0.161 0.000 1.025 8 V CA -0.657 61.425 62.300 -0.363 0.000 0.859 8 V CB 1.860 33.348 31.823 -0.559 0.000 0.988 8 V HN 0.453 nan 8.190 nan 0.000 0.431 9 L N 4.401 125.549 121.223 -0.124 0.000 2.362 9 L HA 0.909 5.250 4.340 0.001 0.000 0.275 9 L C 0.128 177.038 176.870 0.067 0.000 0.998 9 L CA -0.265 54.578 54.840 0.005 0.000 0.820 9 L CB 1.840 43.900 42.059 0.000 0.000 1.270 9 L HN 0.724 nan 8.230 nan 0.000 0.415 10 A N 4.439 127.361 122.820 0.170 0.000 3.064 10 A HA 0.530 4.850 4.320 0.001 0.000 0.339 10 A C -0.993 176.792 177.584 0.335 0.000 1.078 10 A CA -0.316 51.861 52.037 0.234 0.000 0.869 10 A CB -0.500 18.575 19.000 0.125 0.000 1.067 10 A HN 0.749 nan 8.150 nan 0.000 0.480 11 H N 0.548 119.749 119.070 0.217 0.000 2.954 11 H HA 0.295 4.851 4.556 0.001 0.000 0.361 11 H C 0.869 176.019 175.328 -0.297 0.000 1.122 11 H CA 0.325 56.363 56.048 -0.017 0.000 1.217 11 H CB 2.533 32.315 29.762 0.032 0.000 1.776 11 H HN 0.436 nan 8.280 nan 0.000 0.533 12 S N 2.524 117.769 115.700 -0.758 0.000 2.406 12 S HA 0.003 4.473 4.470 0.001 0.000 0.228 12 S C 0.256 174.788 174.600 -0.113 0.000 1.020 12 S CA 0.359 58.113 58.200 -0.743 0.000 0.965 12 S CB 0.276 62.925 63.200 -0.918 0.000 0.798 12 S HN 0.478 nan 8.310 nan 0.000 0.488 13 E N 1.439 121.756 120.200 0.196 0.000 2.109 13 E HA 0.334 4.684 4.350 0.001 0.000 0.278 13 E C 0.202 176.713 176.600 -0.148 0.000 0.954 13 E CA -0.312 56.108 56.400 0.034 0.000 0.779 13 E CB 1.048 30.816 29.700 0.113 0.000 1.093 13 E HN 0.357 nan 8.360 nan 0.000 0.401 14 R N 0.627 120.934 120.500 -0.320 0.000 2.328 14 R HA -0.046 4.294 4.340 0.001 0.000 0.207 14 R C 1.009 176.993 176.300 -0.527 0.000 1.056 14 R CA 1.149 56.773 56.100 -0.793 0.000 1.016 14 R CB -0.009 29.823 30.300 -0.781 0.000 0.872 14 R HN 0.413 nan 8.270 nan 0.000 0.471 15 T N -2.479 111.926 114.554 -0.248 0.000 3.174 15 T HA 0.114 4.465 4.350 0.001 0.000 0.269 15 T C 0.534 175.185 174.700 -0.081 0.000 1.017 15 T CA -0.503 61.520 62.100 -0.130 0.000 0.899 15 T CB 0.337 69.153 68.868 -0.087 0.000 1.077 15 T HN 0.034 nan 8.240 nan 0.000 0.552 16 S N -0.003 115.613 115.700 -0.140 0.000 2.654 16 S HA 0.574 5.045 4.470 0.001 0.000 0.283 16 S C 0.646 175.204 174.600 -0.070 0.000 1.180 16 S CA -0.864 57.236 58.200 -0.165 0.000 1.021 16 S CB 0.992 63.818 63.200 -0.623 0.000 1.018 16 S HN 0.045 nan 8.310 nan 0.000 0.532 17 F N 2.065 121.937 119.950 -0.130 0.000 2.120 17 F HA -0.187 4.341 4.527 0.001 0.000 0.300 17 F C 2.257 177.986 175.800 -0.118 0.000 1.095 17 F CA 2.051 59.994 58.000 -0.095 0.000 1.249 17 F CB -0.572 38.378 39.000 -0.082 0.000 0.995 17 F HN 0.677 nan 8.300 nan 0.000 0.480 18 N N -0.707 117.954 118.700 -0.064 0.000 2.061 18 N HA -0.301 4.439 4.740 0.001 0.000 0.193 18 N C 1.918 177.336 175.510 -0.154 0.000 1.030 18 N CA 1.916 54.893 53.050 -0.121 0.000 0.856 18 N CB -0.868 37.586 38.487 -0.056 0.000 1.023 18 N HN 0.399 nan 8.380 nan 0.000 0.424 19 Y N 1.593 121.733 120.300 -0.268 0.000 2.165 19 Y HA -0.207 4.344 4.550 0.001 0.000 0.286 19 Y C 2.420 178.208 175.900 -0.187 0.000 1.155 19 Y CA 1.808 59.795 58.100 -0.189 0.000 1.164 19 Y CB -0.429 37.927 38.460 -0.173 0.000 0.978 19 Y HN 0.087 nan 8.280 nan 0.000 0.513 20 A N -0.448 122.294 122.820 -0.130 0.000 1.898 20 A HA -0.237 4.084 4.320 0.001 0.000 0.216 20 A C 2.231 179.622 177.584 -0.322 0.000 1.181 20 A CA 1.868 53.769 52.037 -0.226 0.000 0.620 20 A CB -0.872 17.951 19.000 -0.293 0.000 0.819 20 A HN 0.542 nan 8.150 nan 0.000 0.442 21 M N -0.107 119.223 119.600 -0.451 0.000 2.144 21 M HA -0.180 4.300 4.480 0.001 0.000 0.260 21 M C 2.048 178.288 176.300 -0.100 0.000 1.067 21 M CA 1.994 57.105 55.300 -0.315 0.000 1.095 21 M CB -0.250 32.123 32.600 -0.379 0.000 1.365 21 M HN 0.404 nan 8.290 nan 0.000 0.406 22 K N -0.158 120.122 120.400 -0.200 0.000 2.001 22 K HA -0.152 4.169 4.320 0.001 0.000 0.208 22 K C 1.757 178.222 176.600 -0.225 0.000 1.048 22 K CA 1.486 57.651 56.287 -0.204 0.000 0.932 22 K CB -0.345 31.953 32.500 -0.336 0.000 0.715 22 K HN 0.344 nan 8.250 nan 0.000 0.437 23 E N 0.766 120.777 120.200 -0.316 0.000 2.065 23 E HA -0.220 4.130 4.350 0.001 0.000 0.201 23 E C 2.016 178.533 176.600 -0.138 0.000 1.016 23 E CA 1.469 57.733 56.400 -0.227 0.000 0.818 23 E CB -0.454 29.134 29.700 -0.187 0.000 0.749 23 E HN 0.425 nan 8.360 nan 0.000 0.453 24 A N 1.660 124.415 122.820 -0.107 0.000 1.892 24 A HA -0.182 4.139 4.320 0.001 0.000 0.218 24 A C 2.481 179.992 177.584 -0.121 0.000 1.188 24 A CA 2.668 54.662 52.037 -0.073 0.000 0.631 24 A CB -0.788 18.208 19.000 -0.007 0.000 0.822 24 A HN 0.308 nan 8.150 nan 0.000 0.447 25 A N -0.230 122.528 122.820 -0.104 0.000 1.865 25 A HA 0.104 4.425 4.320 0.001 0.000 0.217 25 A C 2.575 180.027 177.584 -0.220 0.000 1.191 25 A CA 2.581 54.468 52.037 -0.248 0.000 0.623 25 A CB -1.252 17.704 19.000 -0.073 0.000 0.826 25 A HN 1.160 nan 8.150 nan 0.000 0.444 26 A N -0.188 122.537 122.820 -0.159 0.000 1.851 26 A HA 0.107 4.428 4.320 0.001 0.000 0.216 26 A C 2.580 180.101 177.584 -0.104 0.000 1.195 26 A CA 2.603 54.560 52.037 -0.133 0.000 0.622 26 A CB -1.315 17.613 19.000 -0.122 0.000 0.831 26 A HN 1.240 nan 8.150 nan 0.000 0.444 27 A N -0.365 122.397 122.820 -0.096 0.000 1.948 27 A HA 0.071 4.391 4.320 0.001 0.000 0.220 27 A C 2.493 180.036 177.584 -0.068 0.000 1.177 27 A CA 2.499 54.496 52.037 -0.068 0.000 0.636 27 A CB -1.018 17.945 19.000 -0.061 0.000 0.815 27 A HN 1.122 nan 8.150 nan 0.000 0.449 28 A N -0.688 122.069 122.820 -0.106 0.000 1.872 28 A HA 0.064 4.384 4.320 0.001 0.000 0.214 28 A C 1.991 179.527 177.584 -0.079 0.000 1.187 28 A CA 1.504 53.475 52.037 -0.111 0.000 0.614 28 A CB -0.527 18.361 19.000 -0.187 0.000 0.826 28 A HN 0.368 nan 8.150 nan 0.000 0.442 29 L N 0.133 121.284 121.223 -0.121 0.000 2.043 29 L HA -0.198 4.142 4.340 0.001 0.000 0.212 29 L C 2.312 179.266 176.870 0.140 0.000 1.075 29 L CA 2.149 56.963 54.840 -0.043 0.000 0.752 29 L CB -1.328 40.598 42.059 -0.222 0.000 0.891 29 L HN 0.427 nan 8.230 nan 0.000 0.432 30 K N -0.440 119.994 120.400 0.056 0.000 2.032 30 K HA -0.221 4.099 4.320 0.001 0.000 0.209 30 K C 2.102 178.730 176.600 0.047 0.000 1.048 30 K CA 1.387 57.709 56.287 0.058 0.000 0.927 30 K CB -0.196 32.313 32.500 0.015 0.000 0.712 30 K HN 0.158 nan 8.250 nan 0.000 0.441 31 K N 0.955 121.370 120.400 0.025 0.000 2.281 31 K HA -0.121 4.199 4.320 0.001 0.000 0.203 31 K C 1.048 177.660 176.600 0.021 0.000 1.046 31 K CA 1.125 57.420 56.287 0.012 0.000 0.938 31 K CB 0.199 32.697 32.500 -0.002 0.000 0.737 31 K HN 0.032 nan 8.250 nan 0.000 0.458 32 K N -1.003 119.432 120.400 0.059 0.000 2.440 32 K HA 0.079 4.399 4.320 0.001 0.000 0.206 32 K C 0.584 177.178 176.600 -0.010 0.000 1.025 32 K CA 0.530 56.846 56.287 0.048 0.000 1.135 32 K CB 1.306 33.870 32.500 0.106 0.000 0.856 32 K HN 0.364 nan 8.250 nan 0.000 0.502 33 G N 0.943 109.740 108.800 -0.006 0.000 2.284 33 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 33 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 33 G C -0.248 174.606 174.900 -0.077 0.000 1.009 33 G CA -0.538 44.510 45.100 -0.087 0.000 0.625 33 G HN 0.279 nan 8.290 nan 0.000 0.501 34 W N 2.284 123.537 121.300 -0.078 0.000 2.409 34 W HA 0.432 5.092 4.660 0.000 0.000 0.338 34 W C 0.989 177.467 176.519 -0.068 0.000 1.273 34 W CA 0.531 57.827 57.345 -0.082 0.000 1.299 34 W CB 0.341 29.752 29.460 -0.082 0.000 1.192 34 W HN 0.301 nan 8.180 nan 0.000 0.565 35 E N 1.836 122.139 120.200 0.172 0.000 2.259 35 E HA 0.277 4.627 4.350 0.001 0.000 0.281 35 E C -1.087 175.592 176.600 0.132 0.000 1.037 35 E CA -0.334 56.128 56.400 0.104 0.000 0.854 35 E CB 0.756 30.486 29.700 0.051 0.000 1.051 35 E HN 0.146 nan 8.360 nan 0.000 0.409 36 V N 5.882 125.839 119.914 0.072 0.000 2.376 36 V HA 0.227 4.348 4.120 0.001 0.000 0.287 36 V C -0.404 175.695 176.094 0.008 0.000 1.015 36 V CA -0.694 61.625 62.300 0.031 0.000 0.834 36 V CB 1.478 33.298 31.823 -0.006 0.000 1.001 36 V HN 0.438 nan 8.190 nan 0.000 0.428 37 V N 4.552 124.470 119.914 0.007 0.000 2.612 37 V HA 0.562 4.682 4.120 0.001 0.000 0.301 37 V C -0.034 176.041 176.094 -0.031 0.000 1.046 37 V CA -0.710 61.592 62.300 0.002 0.000 0.946 37 V CB 1.978 33.818 31.823 0.028 0.000 1.003 37 V HN 0.868 nan 8.190 nan 0.000 0.459 38 E N 1.056 121.237 120.200 -0.032 0.000 2.299 38 E HA 0.650 5.001 4.350 0.001 0.000 0.265 38 E C -1.089 175.476 176.600 -0.059 0.000 0.911 38 E CA -0.638 55.722 56.400 -0.066 0.000 0.789 38 E CB 2.129 31.788 29.700 -0.068 0.000 1.246 38 E HN 0.589 nan 8.360 nan 0.000 0.427 39 S N 1.600 117.230 115.700 -0.117 0.000 2.158 39 S HA 0.069 4.539 4.470 0.001 0.000 0.160 39 S C -1.114 173.400 174.600 -0.144 0.000 1.693 39 S CA -0.653 57.466 58.200 -0.135 0.000 1.251 39 S CB 0.253 63.305 63.200 -0.247 0.000 1.153 39 S HN 0.452 nan 8.310 nan 0.000 0.439 40 D N 3.217 123.591 120.400 -0.043 0.000 2.441 40 D HA 0.097 4.737 4.640 0.001 0.000 0.243 40 D C 1.263 177.593 176.300 0.049 0.000 1.257 40 D CA -0.110 53.906 54.000 0.027 0.000 1.027 40 D CB 0.045 40.909 40.800 0.107 0.000 1.084 40 D HN 0.411 nan 8.370 nan 0.000 0.514 41 L N 2.847 124.059 121.223 -0.019 0.000 2.013 41 L HA -0.276 4.064 4.340 0.001 0.000 0.212 41 L C 1.759 178.684 176.870 0.091 0.000 1.073 41 L CA 1.260 56.076 54.840 -0.039 0.000 0.753 41 L CB -0.537 41.420 42.059 -0.169 0.000 0.890 41 L HN 0.456 nan 8.230 nan 0.000 0.432 42 Y N -0.286 120.055 120.300 0.069 0.000 2.293 42 Y HA -0.199 4.352 4.550 0.001 0.000 0.291 42 Y C 2.562 178.513 175.900 0.086 0.000 1.137 42 Y CA 1.275 59.426 58.100 0.085 0.000 1.202 42 Y CB -0.275 38.232 38.460 0.078 0.000 0.990 42 Y HN 0.141 nan 8.280 nan 0.000 0.537 43 A N -0.643 122.321 122.820 0.241 0.000 1.970 43 A HA -0.117 4.204 4.320 0.001 0.000 0.216 43 A C 1.962 179.627 177.584 0.135 0.000 1.170 43 A CA 1.163 53.301 52.037 0.168 0.000 0.645 43 A CB -0.626 18.462 19.000 0.148 0.000 0.816 43 A HN 0.438 nan 8.150 nan 0.000 0.447 44 M N -0.482 119.202 119.600 0.140 0.000 2.686 44 M HA 0.010 4.491 4.480 0.001 0.000 0.246 44 M C 0.733 177.120 176.300 0.145 0.000 1.096 44 M CA 0.441 55.829 55.300 0.146 0.000 1.076 44 M CB -0.437 32.275 32.600 0.185 0.000 1.504 44 M HN 0.480 nan 8.290 nan 0.000 0.524 45 N N 1.221 119.995 118.700 0.125 0.000 2.707 45 N HA -0.254 4.486 4.740 0.001 0.000 0.253 45 N C -0.690 174.870 175.510 0.084 0.000 0.998 45 N CA 0.186 53.284 53.050 0.080 0.000 0.751 45 N CB -1.180 37.342 38.487 0.057 0.000 0.920 45 N HN 0.336 nan 8.380 nan 0.000 0.539 46 F N 0.940 120.874 119.950 -0.028 0.000 2.607 46 F HA 0.165 4.693 4.527 0.001 0.000 0.374 46 F C 0.952 176.734 175.800 -0.030 0.000 1.104 46 F CA -0.217 57.780 58.000 -0.005 0.000 1.296 46 F CB 0.287 39.298 39.000 0.018 0.000 1.085 46 F HN 0.345 nan 8.300 nan 0.000 0.584 47 N N 7.416 125.637 118.700 -0.798 0.000 2.408 47 N HA 0.277 5.018 4.740 0.001 0.000 0.257 47 N C -2.143 172.950 175.510 -0.695 0.000 1.064 47 N CA -2.172 50.521 53.050 -0.596 0.000 0.952 47 N CB 1.020 39.253 38.487 -0.423 0.000 1.093 47 N HN 0.306 nan 8.380 nan 0.000 0.490 48 P HA 0.167 nan 4.420 nan 0.000 0.261 48 P C -0.460 176.809 177.300 -0.053 0.000 1.268 48 P CA 0.196 63.285 63.100 -0.018 0.000 0.833 48 P CB 0.371 32.084 31.700 0.023 0.000 1.231 49 I N 2.116 122.620 120.570 -0.110 0.000 2.336 49 I HA 0.224 4.394 4.170 0.001 0.000 0.292 49 I C 0.980 177.033 176.117 -0.107 0.000 0.991 49 I CA -1.334 59.908 61.300 -0.096 0.000 1.227 49 I CB 1.208 39.157 38.000 -0.086 0.000 1.366 49 I HN -0.136 nan 8.210 nan 0.000 0.466 50 I N 3.878 124.353 120.570 -0.159 0.000 2.588 50 I HA 0.650 4.821 4.170 0.001 0.000 0.283 50 I C 0.199 176.229 176.117 -0.145 0.000 1.119 50 I CA 0.288 61.430 61.300 -0.263 0.000 1.419 50 I CB 0.679 38.227 38.000 -0.753 0.000 1.394 50 I HN 0.732 nan 8.210 nan 0.000 0.562 51 S N 3.320 119.072 115.700 0.086 0.000 2.611 51 S HA 0.389 4.859 4.470 0.001 0.000 0.270 51 S C 0.395 175.104 174.600 0.181 0.000 1.131 51 S CA -1.139 57.131 58.200 0.117 0.000 0.826 51 S CB 1.475 64.669 63.200 -0.008 0.000 1.095 51 S HN 0.803 nan 8.310 nan 0.000 0.461 52 R N 0.730 121.143 120.500 -0.144 0.000 2.153 52 R HA -0.155 4.186 4.340 0.001 0.000 0.252 52 R C 1.197 177.450 176.300 -0.079 0.000 1.158 52 R CA 1.872 57.763 56.100 -0.349 0.000 0.975 52 R CB -0.644 29.283 30.300 -0.623 0.000 0.871 52 R HN 0.549 nan 8.270 nan 0.000 0.450 53 K N 0.555 120.927 120.400 -0.046 0.000 2.442 53 K HA -0.102 4.218 4.320 0.001 0.000 0.198 53 K C 1.064 177.681 176.600 0.028 0.000 1.044 53 K CA 1.035 57.312 56.287 -0.018 0.000 0.948 53 K CB -0.030 32.451 32.500 -0.031 0.000 0.762 53 K HN 0.160 nan 8.250 nan 0.000 0.472 54 D N -0.277 120.179 120.400 0.093 0.000 2.317 54 D HA -0.009 4.631 4.640 0.001 0.000 0.211 54 D C -0.249 176.104 176.300 0.088 0.000 0.966 54 D CA 0.641 54.714 54.000 0.121 0.000 0.876 54 D CB 0.206 41.165 40.800 0.266 0.000 0.927 54 D HN 0.079 nan 8.370 nan 0.000 0.519 55 I N 0.704 121.322 120.570 0.080 0.000 2.339 55 I HA 0.081 4.252 4.170 0.001 0.000 0.290 55 I C 1.189 177.348 176.117 0.070 0.000 0.994 55 I CA -0.268 61.077 61.300 0.074 0.000 1.191 55 I CB 1.829 39.877 38.000 0.081 0.000 1.343 55 I HN -0.268 nan 8.210 nan 0.000 0.458 56 T N 3.714 118.331 114.554 0.104 0.000 5.610 56 T HA 0.097 4.448 4.350 0.001 0.000 0.419 56 T C 1.535 176.302 174.700 0.112 0.000 0.955 56 T CA 0.483 62.649 62.100 0.111 0.000 0.885 56 T CB -0.527 68.421 68.868 0.132 0.000 1.306 56 T HN 0.852 nan 8.240 nan 0.000 0.393 57 G N 2.394 111.291 108.800 0.162 0.000 3.615 57 G HA2 -0.277 3.684 3.960 0.001 0.000 0.463 57 G HA3 -0.277 3.684 3.960 0.001 0.000 0.463 57 G C 0.212 175.126 174.900 0.024 0.000 0.884 57 G CA 1.569 46.728 45.100 0.098 0.000 0.733 57 G HN 0.866 nan 8.290 nan 0.000 1.300 58 K N -0.036 120.348 120.400 -0.026 0.000 2.281 58 K HA 0.658 4.978 4.320 0.001 0.000 0.242 58 K C -0.748 175.831 176.600 -0.036 0.000 0.971 58 K CA -1.013 55.257 56.287 -0.029 0.000 0.834 58 K CB 1.794 34.276 32.500 -0.030 0.000 1.181 58 K HN 0.389 nan 8.250 nan 0.000 0.435 59 L N 2.484 123.709 121.223 0.003 0.000 2.307 59 L HA 0.230 4.571 4.340 0.001 0.000 0.282 59 L C 1.534 178.418 176.870 0.024 0.000 1.051 59 L CA -0.815 54.052 54.840 0.046 0.000 0.804 59 L CB 1.342 43.479 42.059 0.130 0.000 1.197 59 L HN 0.788 nan 8.230 nan 0.000 0.431 60 K N 1.905 122.309 120.400 0.007 0.000 2.030 60 K HA -0.244 4.077 4.320 0.001 0.000 0.222 60 K C 0.551 177.159 176.600 0.013 0.000 1.056 60 K CA 2.003 58.285 56.287 -0.008 0.000 0.957 60 K CB -0.029 32.455 32.500 -0.028 0.000 0.727 60 K HN 0.602 nan 8.250 nan 0.000 0.452 61 D N -1.451 118.974 120.400 0.040 0.000 2.513 61 D HA 0.270 4.910 4.640 0.001 0.000 0.295 61 D C -2.270 174.091 176.300 0.101 0.000 1.202 61 D CA -2.125 51.903 54.000 0.046 0.000 0.849 61 D CB 0.992 41.800 40.800 0.014 0.000 1.116 61 D HN -0.023 nan 8.370 nan 0.000 0.502 62 P HA -0.050 nan 4.420 nan 0.000 0.221 62 P C 0.950 178.302 177.300 0.086 0.000 1.145 62 P CA 0.774 63.935 63.100 0.102 0.000 0.795 62 P CB 0.376 32.103 31.700 0.046 0.000 0.775 63 A N -1.141 121.718 122.820 0.064 0.000 2.132 63 A HA 0.027 4.347 4.320 0.001 0.000 0.213 63 A C 1.188 178.811 177.584 0.065 0.000 1.154 63 A CA 0.680 52.747 52.037 0.051 0.000 0.753 63 A CB -0.755 18.263 19.000 0.030 0.000 0.826 63 A HN 0.214 nan 8.150 nan 0.000 0.469 64 N N -0.917 117.832 118.700 0.083 0.000 2.726 64 N HA 0.210 4.950 4.740 0.001 0.000 0.253 64 N C -1.080 174.495 175.510 0.108 0.000 1.530 64 N CA -0.582 52.514 53.050 0.078 0.000 0.772 64 N CB -0.157 38.350 38.487 0.034 0.000 1.220 64 N HN 0.083 nan 8.380 nan 0.000 0.508 65 F N 1.778 121.736 119.950 0.013 0.000 2.538 65 F HA 0.329 4.856 4.527 0.001 0.000 0.371 65 F C -0.094 175.729 175.800 0.038 0.000 1.087 65 F CA 0.501 58.515 58.000 0.023 0.000 1.250 65 F CB 0.647 39.666 39.000 0.032 0.000 1.110 65 F HN 0.362 nan 8.300 nan 0.000 0.570 66 Q N 6.456 125.796 119.800 -0.766 0.000 2.337 66 Q HA 0.056 4.396 4.340 0.001 0.000 0.260 66 Q C -0.211 175.361 176.000 -0.712 0.000 0.982 66 Q CA -0.615 54.855 55.803 -0.555 0.000 0.734 66 Q CB 1.531 30.126 28.738 -0.237 0.000 1.272 66 Q HN 0.911 nan 8.270 nan 0.000 0.461 67 Y N 4.874 124.768 120.300 -0.676 0.000 2.081 67 Y HA -0.215 4.336 4.550 0.001 0.000 0.280 67 Y C -0.970 174.824 175.900 -0.177 0.000 1.163 67 Y CA 2.394 60.264 58.100 -0.383 0.000 1.135 67 Y CB -0.576 37.849 38.460 -0.058 0.000 0.970 67 Y HN 0.578 nan 8.280 nan 0.000 0.498 68 P HA -0.303 nan 4.420 nan 0.000 0.214 68 P C 1.468 178.731 177.300 -0.061 0.000 1.169 68 P CA 2.838 65.970 63.100 0.053 0.000 0.908 68 P CB -0.377 31.383 31.700 0.099 0.000 0.791 69 A N -0.196 122.560 122.820 -0.106 0.000 1.858 69 A HA -0.232 4.088 4.320 0.001 0.000 0.216 69 A C 2.203 179.696 177.584 -0.151 0.000 1.190 69 A CA 1.730 53.702 52.037 -0.109 0.000 0.617 69 A CB -1.300 17.633 19.000 -0.111 0.000 0.827 69 A HN 0.110 nan 8.150 nan 0.000 0.443 70 E N 0.599 120.650 120.200 -0.248 0.000 2.058 70 E HA -0.193 4.158 4.350 0.001 0.000 0.194 70 E C 2.505 178.985 176.600 -0.200 0.000 0.997 70 E CA 1.764 58.042 56.400 -0.203 0.000 0.801 70 E CB -0.742 28.832 29.700 -0.210 0.000 0.746 70 E HN 0.775 nan 8.360 nan 0.000 0.450 71 S N 0.783 116.257 115.700 -0.377 0.000 2.383 71 S HA -0.124 4.346 4.470 0.001 0.000 0.229 71 S C 2.316 176.843 174.600 -0.122 0.000 1.030 71 S CA 1.462 59.436 58.200 -0.376 0.000 1.002 71 S CB -0.706 62.045 63.200 -0.749 0.000 0.829 71 S HN 0.061 nan 8.310 nan 0.000 0.467 72 V N 1.850 121.713 119.914 -0.084 0.000 2.323 72 V HA -0.061 4.059 4.120 0.001 0.000 0.244 72 V C 2.475 178.603 176.094 0.056 0.000 1.041 72 V CA 1.575 63.883 62.300 0.014 0.000 1.025 72 V CB -0.971 30.850 31.823 -0.002 0.000 0.656 72 V HN 0.460 nan 8.190 nan 0.000 0.451 73 L N 1.127 122.347 121.223 -0.006 0.000 2.013 73 L HA -0.195 4.146 4.340 0.001 0.000 0.212 73 L C 2.442 179.315 176.870 0.005 0.000 1.073 73 L CA 2.578 57.411 54.840 -0.012 0.000 0.753 73 L CB -0.835 41.196 42.059 -0.046 0.000 0.890 73 L HN 0.239 nan 8.230 nan 0.000 0.432 74 A N -1.726 121.101 122.820 0.012 0.000 1.972 74 A HA -0.269 4.052 4.320 0.001 0.000 0.219 74 A C 2.263 179.901 177.584 0.090 0.000 1.169 74 A CA 1.638 53.712 52.037 0.061 0.000 0.635 74 A CB -1.139 17.898 19.000 0.060 0.000 0.810 74 A HN 0.687 nan 8.150 nan 0.000 0.446 75 Y N 0.456 120.744 120.300 -0.020 0.000 2.242 75 Y HA -0.100 4.450 4.550 0.001 0.000 0.291 75 Y C 2.081 177.981 175.900 -0.001 0.000 1.137 75 Y CA 2.116 60.200 58.100 -0.026 0.000 1.181 75 Y CB -0.171 38.263 38.460 -0.043 0.000 0.989 75 Y HN 0.219 nan 8.280 nan 0.000 0.527 76 K N -0.085 120.225 120.400 -0.149 0.000 2.366 76 K HA -0.068 4.252 4.320 0.001 0.000 0.198 76 K C 1.171 177.687 176.600 -0.140 0.000 1.044 76 K CA 1.266 57.432 56.287 -0.202 0.000 0.973 76 K CB 0.065 32.541 32.500 -0.040 0.000 0.767 76 K HN 0.479 nan 8.250 nan 0.000 0.475 77 E N -0.939 119.232 120.200 -0.049 0.000 2.526 77 E HA 0.089 4.439 4.350 0.001 0.000 0.208 77 E C 0.216 176.879 176.600 0.104 0.000 0.997 77 E CA 0.103 56.541 56.400 0.064 0.000 0.961 77 E CB 1.173 30.955 29.700 0.137 0.000 1.030 77 E HN 0.330 nan 8.360 nan 0.000 0.483 78 G N 1.882 110.666 108.800 -0.026 0.000 2.212 78 G HA2 -0.265 3.696 3.960 0.001 0.000 0.255 78 G HA3 -0.265 3.696 3.960 0.001 0.000 0.255 78 G C 0.193 174.994 174.900 -0.165 0.000 1.062 78 G CA 0.051 45.086 45.100 -0.107 0.000 0.815 78 G HN 0.457 nan 8.290 nan 0.000 0.497 79 H N -0.923 118.122 119.070 -0.041 0.000 2.592 79 H HA 0.247 4.804 4.556 0.001 0.000 0.279 79 H C 1.480 176.805 175.328 -0.005 0.000 1.089 79 H CA -0.313 55.724 56.048 -0.019 0.000 1.150 79 H CB 0.556 30.309 29.762 -0.016 0.000 1.575 79 H HN 0.351 nan 8.280 nan 0.000 0.547 80 L N 1.489 122.757 121.223 0.074 0.000 2.461 80 L HA -0.004 4.337 4.340 0.001 0.000 0.272 80 L C 1.153 178.046 176.870 0.038 0.000 1.197 80 L CA 0.045 54.921 54.840 0.060 0.000 0.836 80 L CB 0.691 42.784 42.059 0.057 0.000 1.105 80 L HN 0.087 nan 8.230 nan 0.000 0.477 81 S N 3.056 118.782 115.700 0.044 0.000 2.573 81 S HA 0.013 4.483 4.470 0.001 0.000 0.297 81 S C -1.417 173.202 174.600 0.031 0.000 1.280 81 S CA -0.963 57.257 58.200 0.032 0.000 1.061 81 S CB 0.728 63.946 63.200 0.029 0.000 0.812 81 S HN 0.391 nan 8.310 nan 0.000 0.500 82 P HA -0.132 nan 4.420 nan 0.000 0.218 82 P C 0.952 178.288 177.300 0.060 0.000 1.148 82 P CA 1.267 64.386 63.100 0.032 0.000 0.822 82 P CB -0.033 31.682 31.700 0.025 0.000 0.784 83 D N -0.436 120.008 120.400 0.073 0.000 2.149 83 D HA -0.127 4.513 4.640 0.001 0.000 0.201 83 D C 1.927 178.335 176.300 0.180 0.000 0.972 83 D CA 1.021 55.102 54.000 0.134 0.000 0.835 83 D CB -1.297 39.575 40.800 0.122 0.000 0.966 83 D HN 0.202 nan 8.370 nan 0.000 0.476 84 I N 0.639 121.283 120.570 0.124 0.000 2.286 84 I HA -0.221 3.949 4.170 0.001 0.000 0.248 84 I C 2.413 178.557 176.117 0.045 0.000 1.115 84 I CA 0.646 62.008 61.300 0.103 0.000 1.392 84 I CB -0.040 37.998 38.000 0.063 0.000 1.065 84 I HN -0.088 nan 8.210 nan 0.000 0.418 85 V N 0.957 120.893 119.914 0.036 0.000 2.343 85 V HA -0.267 3.853 4.120 0.001 0.000 0.247 85 V C 2.712 178.837 176.094 0.050 0.000 1.051 85 V CA 1.888 64.195 62.300 0.012 0.000 1.036 85 V CB -1.231 30.602 31.823 0.017 0.000 0.654 85 V HN 0.478 nan 8.190 nan 0.000 0.451 86 A N -0.196 122.678 122.820 0.090 0.000 1.902 86 A HA -0.181 4.140 4.320 0.001 0.000 0.217 86 A C 2.221 179.900 177.584 0.159 0.000 1.181 86 A CA 1.583 53.690 52.037 0.116 0.000 0.623 86 A CB -0.430 18.644 19.000 0.122 0.000 0.818 86 A HN 0.500 nan 8.150 nan 0.000 0.443 87 E N 0.095 120.415 120.200 0.199 0.000 2.077 87 E HA -0.216 4.135 4.350 0.001 0.000 0.193 87 E C 2.133 178.898 176.600 0.274 0.000 0.989 87 E CA 1.376 57.948 56.400 0.287 0.000 0.800 87 E CB -0.469 29.434 29.700 0.338 0.000 0.746 87 E HN 0.777 nan 8.360 nan 0.000 0.452 88 Q N 0.355 120.235 119.800 0.135 0.000 2.170 88 Q HA -0.095 4.245 4.340 0.001 0.000 0.203 88 Q C 2.127 178.312 176.000 0.309 0.000 0.976 88 Q CA 1.016 56.882 55.803 0.105 0.000 0.858 88 Q CB -0.003 28.424 28.738 -0.520 0.000 0.907 88 Q HN 0.165 nan 8.270 nan 0.000 0.433 89 K N 0.601 121.123 120.400 0.204 0.000 2.103 89 K HA -0.093 4.227 4.320 0.001 0.000 0.204 89 K C 1.913 178.636 176.600 0.204 0.000 1.052 89 K CA 0.900 57.311 56.287 0.206 0.000 0.945 89 K CB 0.128 32.711 32.500 0.138 0.000 0.722 89 K HN 0.082 nan 8.250 nan 0.000 0.443 90 K N 0.543 121.065 120.400 0.203 0.000 2.097 90 K HA -0.143 4.177 4.320 0.001 0.000 0.206 90 K C 1.946 178.663 176.600 0.195 0.000 1.049 90 K CA 0.811 57.204 56.287 0.177 0.000 0.933 90 K CB -0.096 32.508 32.500 0.174 0.000 0.717 90 K HN 0.008 nan 8.250 nan 0.000 0.442 91 L N 1.998 123.389 121.223 0.280 0.000 2.156 91 L HA -0.096 4.245 4.340 0.001 0.000 0.208 91 L C 1.917 178.847 176.870 0.100 0.000 1.095 91 L CA 1.625 56.609 54.840 0.241 0.000 0.770 91 L CB -0.333 41.981 42.059 0.426 0.000 0.914 91 L HN 0.142 nan 8.230 nan 0.000 0.439 92 E N -0.690 119.637 120.200 0.212 0.000 2.023 92 E HA -0.214 4.136 4.350 0.001 0.000 0.196 92 E C 1.980 178.638 176.600 0.096 0.000 1.003 92 E CA 1.381 57.883 56.400 0.168 0.000 0.809 92 E CB -0.242 29.606 29.700 0.246 0.000 0.755 92 E HN 0.546 nan 8.360 nan 0.000 0.449 93 A N 0.772 123.656 122.820 0.106 0.000 2.206 93 A HA 0.258 4.578 4.320 0.001 0.000 0.211 93 A C 1.038 178.672 177.584 0.084 0.000 1.158 93 A CA 0.467 52.553 52.037 0.082 0.000 0.761 93 A CB -0.094 18.952 19.000 0.077 0.000 0.801 93 A HN 0.229 nan 8.150 nan 0.000 0.473 94 A N 0.061 122.934 122.820 0.089 0.000 2.488 94 A HA 0.364 4.685 4.320 0.001 0.000 0.249 94 A C 0.490 178.159 177.584 0.142 0.000 1.083 94 A CA 0.090 52.191 52.037 0.108 0.000 0.768 94 A CB 0.184 19.241 19.000 0.094 0.000 1.017 94 A HN 0.370 nan 8.150 nan 0.000 0.496 95 D N 0.569 121.105 120.400 0.225 0.000 2.422 95 D HA 0.143 4.783 4.640 0.001 0.000 0.218 95 D C -0.360 176.270 176.300 0.550 0.000 1.047 95 D CA 0.609 54.812 54.000 0.338 0.000 0.885 95 D CB 0.495 41.417 40.800 0.204 0.000 1.035 95 D HN 0.405 nan 8.370 nan 0.000 0.502 96 L N 1.089 122.536 121.223 0.373 0.000 2.410 96 L HA 0.395 4.735 4.340 0.001 0.000 0.270 96 L C -1.523 175.343 176.870 -0.007 0.000 0.983 96 L CA -0.657 54.313 54.840 0.215 0.000 0.822 96 L CB 2.371 44.431 42.059 0.001 0.000 1.285 96 L HN -0.358 nan 8.230 nan 0.000 0.409 97 V N 6.239 126.102 119.914 -0.085 0.000 2.444 97 V HA 0.501 4.622 4.120 0.001 0.000 0.294 97 V C -0.094 175.755 176.094 -0.408 0.000 1.022 97 V CA -0.416 61.717 62.300 -0.279 0.000 0.850 97 V CB 1.554 33.200 31.823 -0.295 0.000 0.992 97 V HN 0.605 nan 8.190 nan 0.000 0.426 98 I N 4.875 125.188 120.570 -0.428 0.000 2.359 98 I HA 0.463 4.633 4.170 0.001 0.000 0.294 98 I C -0.963 174.870 176.117 -0.472 0.000 0.987 98 I CA -0.255 60.870 61.300 -0.291 0.000 1.225 98 I CB 1.425 39.362 38.000 -0.105 0.000 1.366 98 I HN 0.422 nan 8.210 nan 0.000 0.466 99 F N 4.500 124.462 119.950 0.021 0.000 2.375 99 F HA 0.363 4.890 4.527 0.001 0.000 0.361 99 F C 0.236 176.053 175.800 0.028 0.000 1.117 99 F CA -0.666 57.379 58.000 0.075 0.000 1.037 99 F CB 1.260 40.410 39.000 0.250 0.000 1.192 99 F HN 0.362 nan 8.300 nan 0.000 0.452 100 Q N 5.531 125.416 119.800 0.142 0.000 2.347 100 Q HA 0.633 4.973 4.340 0.001 0.000 0.262 100 Q C -1.450 174.636 176.000 0.143 0.000 0.980 100 Q CA -0.439 55.356 55.803 -0.013 0.000 0.867 100 Q CB 0.731 29.436 28.738 -0.055 0.000 1.242 100 Q HN 0.491 nan 8.270 nan 0.000 0.453 101 F N 1.467 121.421 119.950 0.007 0.000 2.693 101 F HA 0.828 5.355 4.527 0.001 0.000 0.309 101 F C -2.935 172.877 175.800 0.020 0.000 1.129 101 F CA -2.722 55.301 58.000 0.038 0.000 0.948 101 F CB 0.849 39.871 39.000 0.036 0.000 1.315 101 F HN 0.282 nan 8.300 nan 0.000 0.447 102 P HA 0.279 nan 4.420 nan 0.000 0.285 102 P C -0.729 176.744 177.300 0.287 0.000 1.259 102 P CA -0.248 62.954 63.100 0.170 0.000 0.794 102 P CB 1.379 33.169 31.700 0.149 0.000 0.940 103 L N 3.542 124.845 121.223 0.134 0.000 2.513 103 L HA 0.077 4.417 4.340 0.001 0.000 0.272 103 L C -0.103 176.769 176.870 0.003 0.000 1.187 103 L CA 1.143 56.055 54.840 0.120 0.000 0.895 103 L CB -0.492 41.532 42.059 -0.059 0.000 1.147 103 L HN 0.336 nan 8.230 nan 0.000 0.483 104 Q N 4.769 124.588 119.800 0.032 0.000 2.290 104 Q HA 0.212 4.552 4.340 0.001 0.000 0.269 104 Q C -1.272 174.795 176.000 0.112 0.000 1.016 104 Q CA -0.621 55.181 55.803 -0.002 0.000 0.754 104 Q CB 1.095 29.881 28.738 0.079 0.000 1.247 104 Q HN 0.733 nan 8.270 nan 0.000 0.451 105 W N 3.421 124.696 121.300 -0.042 0.000 6.562 105 W HA -0.286 4.375 4.660 0.001 0.000 0.418 105 W C -0.537 176.084 176.519 0.170 0.000 1.645 105 W CA 0.285 57.664 57.345 0.058 0.000 1.086 105 W CB -1.735 27.773 29.460 0.081 0.000 2.865 105 W HN 0.895 nan 8.180 nan 0.000 1.517 106 F N -1.593 118.429 119.950 0.119 0.000 3.048 106 F HA -0.265 4.263 4.527 0.001 0.000 0.287 106 F C 1.379 177.248 175.800 0.116 0.000 0.796 106 F CA 1.649 59.715 58.000 0.110 0.000 1.111 106 F CB -1.529 37.542 39.000 0.118 0.000 1.320 106 F HN 0.380 nan 8.300 nan 0.000 0.430 107 G N -1.184 107.738 108.800 0.202 0.000 2.753 107 G HA2 0.569 4.529 3.960 0.001 0.000 0.303 107 G HA3 0.569 4.529 3.960 0.001 0.000 0.303 107 G C -0.760 174.154 174.900 0.023 0.000 1.242 107 G CA -0.137 45.041 45.100 0.130 0.000 0.810 107 G HN 0.642 nan 8.290 nan 0.000 0.515 108 V N -0.630 119.197 119.914 -0.145 0.000 2.686 108 V HA 0.550 4.671 4.120 0.001 0.000 0.295 108 V C -2.291 173.683 176.094 -0.200 0.000 1.055 108 V CA -1.610 60.419 62.300 -0.452 0.000 1.050 108 V CB 0.601 32.105 31.823 -0.532 0.000 0.984 108 V HN 0.461 nan 8.190 nan 0.000 0.482 109 P HA 0.196 nan 4.420 nan 0.000 0.266 109 P C 0.838 178.113 177.300 -0.042 0.000 1.195 109 P CA 0.530 63.611 63.100 -0.033 0.000 0.768 109 P CB 0.800 32.514 31.700 0.023 0.000 0.838 110 A N 3.871 126.695 122.820 0.007 0.000 1.958 110 A HA -0.239 4.081 4.320 0.001 0.000 0.221 110 A C 2.009 179.581 177.584 -0.019 0.000 1.178 110 A CA 1.683 53.718 52.037 -0.004 0.000 0.642 110 A CB -1.531 17.473 19.000 0.006 0.000 0.816 110 A HN 0.684 nan 8.150 nan 0.000 0.453 111 I N -1.272 119.276 120.570 -0.037 0.000 2.454 111 I HA -0.185 3.985 4.170 0.001 0.000 0.254 111 I C 2.114 178.210 176.117 -0.036 0.000 1.156 111 I CA 1.271 62.543 61.300 -0.047 0.000 1.433 111 I CB 0.032 37.912 38.000 -0.199 0.000 1.082 111 I HN 0.404 nan 8.210 nan 0.000 0.432 112 L N 0.676 121.826 121.223 -0.122 0.000 2.249 112 L HA -0.062 4.278 4.340 0.001 0.000 0.207 112 L C 2.179 178.881 176.870 -0.279 0.000 1.090 112 L CA 1.568 56.241 54.840 -0.278 0.000 0.802 112 L CB -0.722 41.110 42.059 -0.378 0.000 0.947 112 L HN -0.016 nan 8.230 nan 0.000 0.453 113 K N 0.159 120.512 120.400 -0.078 0.000 2.097 113 K HA -0.010 4.311 4.320 0.001 0.000 0.206 113 K C 1.940 178.584 176.600 0.073 0.000 1.049 113 K CA 1.658 57.990 56.287 0.075 0.000 0.933 113 K CB -0.999 31.520 32.500 0.032 0.000 0.717 113 K HN 0.357 nan 8.250 nan 0.000 0.442 114 G N -1.009 107.821 108.800 0.050 0.000 2.511 114 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 114 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 114 G C 1.441 176.448 174.900 0.179 0.000 1.133 114 G CA 0.413 45.564 45.100 0.086 0.000 0.792 114 G HN 0.493 nan 8.290 nan 0.000 0.539 115 W N 1.049 122.307 121.300 -0.070 0.000 2.381 115 W HA 0.054 4.714 4.660 0.001 0.000 0.301 115 W C 1.971 178.332 176.519 -0.264 0.000 1.205 115 W CA 0.996 58.240 57.345 -0.168 0.000 1.285 115 W CB -0.195 28.920 29.460 -0.574 0.000 1.133 115 W HN 0.118 nan 8.180 nan 0.000 0.521 116 F N 1.319 121.183 119.950 -0.144 0.000 2.046 116 F HA -0.231 4.296 4.527 0.001 0.000 0.297 116 F C 2.354 177.948 175.800 -0.343 0.000 1.123 116 F CA 2.263 59.916 58.000 -0.579 0.000 1.199 116 F CB -1.484 37.255 39.000 -0.434 0.000 0.972 116 F HN -0.062 nan 8.300 nan 0.000 0.474 117 E N -0.428 119.791 120.200 0.031 0.000 2.160 117 E HA -0.213 4.137 4.350 0.001 0.000 0.195 117 E C 2.188 178.813 176.600 0.041 0.000 0.991 117 E CA 1.263 57.670 56.400 0.012 0.000 0.810 117 E CB -0.158 29.518 29.700 -0.040 0.000 0.742 117 E HN 0.425 nan 8.360 nan 0.000 0.466 118 R N -0.489 120.027 120.500 0.026 0.000 2.206 118 R HA 0.073 4.413 4.340 0.001 0.000 0.198 118 R C 2.066 178.400 176.300 0.057 0.000 0.986 118 R CA 0.268 56.427 56.100 0.098 0.000 1.029 118 R CB 0.516 30.877 30.300 0.101 0.000 0.966 118 R HN 0.010 nan 8.270 nan 0.000 0.487 119 V N 0.119 119.964 119.914 -0.116 0.000 2.492 119 V HA 0.018 4.138 4.120 0.001 0.000 0.241 119 V C 0.541 176.791 176.094 0.259 0.000 1.041 119 V CA 0.775 62.991 62.300 -0.139 0.000 1.057 119 V CB -0.107 31.287 31.823 -0.715 0.000 0.711 119 V HN 0.063 nan 8.190 nan 0.000 0.468 120 F N 2.528 122.503 119.950 0.043 0.000 2.677 120 F HA 0.273 4.800 4.527 0.001 0.000 0.358 120 F C 0.441 176.392 175.800 0.251 0.000 1.266 120 F CA -1.008 57.131 58.000 0.231 0.000 1.262 120 F CB -1.292 37.843 39.000 0.225 0.000 1.684 120 F HN -0.030 nan 8.300 nan 0.000 0.671 121 I N 0.421 121.190 120.570 0.331 0.000 2.713 121 I HA 0.256 4.426 4.170 0.001 0.000 0.300 121 I C 1.271 177.321 176.117 -0.112 0.000 1.009 121 I CA -0.679 60.710 61.300 0.148 0.000 1.305 121 I CB 0.677 38.656 38.000 -0.035 0.000 1.430 121 I HN 0.343 nan 8.210 nan 0.000 0.546 122 G N 1.980 110.615 108.800 -0.275 0.000 2.414 122 G HA2 0.157 4.117 3.960 0.001 0.000 0.236 122 G HA3 0.157 4.117 3.960 0.001 0.000 0.236 122 G C 0.564 175.099 174.900 -0.608 0.000 1.293 122 G CA 0.302 44.887 45.100 -0.859 0.000 0.869 122 G HN 0.876 nan 8.290 nan 0.000 0.556 123 E N -0.220 119.569 120.200 -0.685 0.000 4.798 123 E HA -0.308 4.042 4.350 0.001 0.000 0.165 123 E C 1.221 177.608 176.600 -0.356 0.000 1.032 123 E CA 1.868 58.050 56.400 -0.362 0.000 2.424 123 E CB -1.541 28.118 29.700 -0.068 0.000 1.697 123 E HN 0.558 nan 8.360 nan 0.000 0.529 124 F N -0.191 119.317 119.950 -0.737 0.000 2.262 124 F HA 0.400 4.927 4.527 0.001 0.000 0.292 124 F C 1.810 177.280 175.800 -0.550 0.000 1.081 124 F CA 1.556 59.162 58.000 -0.656 0.000 1.355 124 F CB 0.000 38.352 39.000 -1.080 0.000 1.069 124 F HN 0.118 nan 8.300 nan 0.000 0.506 125 A N -1.120 121.338 122.820 -0.603 0.000 2.140 125 A HA 0.257 4.578 4.320 0.001 0.000 0.209 125 A C -0.539 176.563 177.584 -0.803 0.000 1.181 125 A CA 0.601 52.086 52.037 -0.921 0.000 0.824 125 A CB -0.495 18.331 19.000 -0.291 0.000 0.879 125 A HN 0.604 nan 8.150 nan 0.000 0.480 126 Y N -3.744 116.172 120.300 -0.640 0.000 2.592 126 Y HA 0.675 5.226 4.550 0.001 0.000 0.334 126 Y C -1.029 174.550 175.900 -0.534 0.000 1.136 126 Y CA -1.032 56.706 58.100 -0.605 0.000 1.042 126 Y CB 0.574 38.795 38.460 -0.398 0.000 1.325 126 Y HN -0.198 nan 8.280 nan 0.000 0.457 127 T N 2.786 117.052 114.554 -0.481 0.000 2.841 127 T HA 0.229 4.580 4.350 0.001 0.000 0.285 127 T C -0.158 174.367 174.700 -0.292 0.000 0.991 127 T CA -0.429 61.426 62.100 -0.408 0.000 0.966 127 T CB 0.658 69.358 68.868 -0.279 0.000 0.962 127 T HN 0.710 nan 8.240 nan 0.000 0.438 128 Y N 1.591 121.847 120.300 -0.075 0.000 2.333 128 Y HA -0.042 4.508 4.550 0.001 0.000 0.290 128 Y C 2.485 178.392 175.900 0.012 0.000 1.144 128 Y CA 1.219 59.319 58.100 -0.001 0.000 1.228 128 Y CB -0.389 38.093 38.460 0.037 0.000 0.985 128 Y HN 0.802 nan 8.280 nan 0.000 0.542 129 A N -0.673 122.221 122.820 0.124 0.000 2.021 129 A HA 0.404 4.724 4.320 0.001 0.000 0.216 129 A C 1.604 179.214 177.584 0.042 0.000 1.163 129 A CA 0.835 52.932 52.037 0.100 0.000 0.676 129 A CB -0.443 18.594 19.000 0.061 0.000 0.818 129 A HN 0.201 nan 8.150 nan 0.000 0.453 130 A N -0.035 122.752 122.820 -0.055 0.000 3.218 130 A HA 0.640 4.960 4.320 0.001 0.000 0.321 130 A C 0.137 177.572 177.584 -0.248 0.000 1.012 130 A CA -0.503 51.469 52.037 -0.109 0.000 0.948 130 A CB -0.531 18.397 19.000 -0.120 0.000 1.050 130 A HN 0.397 nan 8.150 nan 0.000 0.492 131 M N 0.576 120.015 119.600 -0.268 0.000 2.245 131 M HA 0.333 4.814 4.480 0.001 0.000 0.330 131 M C 0.448 176.461 176.300 -0.478 0.000 1.098 131 M CA 0.645 55.577 55.300 -0.614 0.000 1.172 131 M CB -0.059 32.201 32.600 -0.567 0.000 1.467 131 M HN 0.642 nan 8.290 nan 0.000 0.454 132 Y N -0.280 119.557 120.300 -0.772 0.000 2.896 132 Y HA -0.450 4.100 4.550 0.001 0.000 0.466 132 Y C 1.517 177.091 175.900 -0.544 0.000 1.197 132 Y CA 1.744 59.402 58.100 -0.737 0.000 2.513 132 Y CB -1.629 36.452 38.460 -0.632 0.000 1.232 132 Y HN 0.883 nan 8.280 nan 0.000 0.632 133 D N 0.274 120.558 120.400 -0.194 0.000 2.322 133 D HA -0.153 4.488 4.640 0.001 0.000 0.210 133 D C 1.022 177.302 176.300 -0.032 0.000 0.983 133 D CA 2.169 56.161 54.000 -0.015 0.000 0.902 133 D CB -0.268 40.633 40.800 0.168 0.000 0.905 133 D HN 0.474 nan 8.370 nan 0.000 0.483 134 K N 0.319 120.668 120.400 -0.086 0.000 2.404 134 K HA 0.224 4.545 4.320 0.001 0.000 0.194 134 K C 1.174 177.680 176.600 -0.157 0.000 1.023 134 K CA 0.233 56.471 56.287 -0.082 0.000 1.094 134 K CB 0.565 33.031 32.500 -0.058 0.000 0.841 134 K HN 0.242 nan 8.250 nan 0.000 0.523 135 G N 2.244 110.896 108.800 -0.246 0.000 2.667 135 G HA2 0.049 4.009 3.960 0.001 0.000 0.250 135 G HA3 0.049 4.009 3.960 0.001 0.000 0.250 135 G C -1.796 172.901 174.900 -0.339 0.000 1.212 135 G CA -0.899 43.984 45.100 -0.362 0.000 0.874 135 G HN -0.100 nan 8.290 nan 0.000 0.561 136 P HA -0.050 nan 4.420 nan 0.000 0.221 136 P C 0.662 177.836 177.300 -0.210 0.000 1.145 136 P CA 0.925 63.767 63.100 -0.430 0.000 0.795 136 P CB 0.101 31.361 31.700 -0.734 0.000 0.775 137 F N -0.523 119.150 119.950 -0.462 0.000 2.750 137 F HA 0.243 4.770 4.527 0.001 0.000 0.297 137 F C 1.671 177.279 175.800 -0.320 0.000 1.138 137 F CA -0.867 56.803 58.000 -0.550 0.000 1.346 137 F CB -0.922 37.337 39.000 -1.236 0.000 0.965 137 F HN -0.033 nan 8.300 nan 0.000 0.514 138 R N -1.607 118.881 120.500 -0.019 0.000 2.323 138 R HA 0.087 4.428 4.340 0.001 0.000 0.198 138 R C 0.548 176.905 176.300 0.095 0.000 0.988 138 R CA 0.885 57.007 56.100 0.037 0.000 1.041 138 R CB -0.405 29.898 30.300 0.005 0.000 0.926 138 R HN 0.004 nan 8.270 nan 0.000 0.476 139 S N -0.370 115.398 115.700 0.113 0.000 2.559 139 S HA 0.201 4.671 4.470 0.001 0.000 0.226 139 S C -0.297 174.460 174.600 0.263 0.000 1.000 139 S CA -0.364 57.939 58.200 0.172 0.000 0.948 139 S CB 0.524 63.810 63.200 0.144 0.000 0.870 139 S HN 0.259 nan 8.310 nan 0.000 0.497 140 K N 1.525 122.068 120.400 0.239 0.000 2.166 140 K HA 0.496 4.816 4.320 0.001 0.000 0.245 140 K C -0.525 176.307 176.600 0.386 0.000 0.967 140 K CA -0.615 55.888 56.287 0.360 0.000 0.863 140 K CB 1.315 33.996 32.500 0.302 0.000 1.107 140 K HN -0.025 nan 8.250 nan 0.000 0.436 141 K N 0.621 121.204 120.400 0.304 0.000 2.267 141 K HA 0.669 4.989 4.320 0.001 0.000 0.246 141 K C -1.126 175.537 176.600 0.105 0.000 0.954 141 K CA -0.919 55.448 56.287 0.133 0.000 0.824 141 K CB 2.156 34.510 32.500 -0.244 0.000 1.167 141 K HN 0.652 nan 8.250 nan 0.000 0.431 142 A N 1.211 124.030 122.820 -0.001 0.000 2.454 142 A HA 0.730 5.051 4.320 0.001 0.000 0.302 142 A C -1.558 176.033 177.584 0.012 0.000 1.079 142 A CA -0.743 51.204 52.037 -0.150 0.000 0.731 142 A CB 1.982 20.656 19.000 -0.543 0.000 1.299 142 A HN 0.407 nan 8.150 nan 0.000 0.413 143 V N 2.616 122.569 119.914 0.065 0.000 2.808 143 V HA 0.544 4.664 4.120 0.001 0.000 0.308 143 V C -1.374 174.838 176.094 0.196 0.000 1.099 143 V CA -0.647 61.727 62.300 0.124 0.000 0.920 143 V CB 1.845 33.742 31.823 0.123 0.000 1.014 143 V HN 0.813 nan 8.190 nan 0.000 0.425 144 L N 4.828 126.137 121.223 0.144 0.000 2.264 144 L HA 0.553 4.893 4.340 0.001 0.000 0.289 144 L C 0.244 177.017 176.870 -0.162 0.000 1.044 144 L CA -0.104 54.783 54.840 0.078 0.000 0.807 144 L CB 1.681 43.793 42.059 0.088 0.000 1.192 144 L HN 0.648 nan 8.230 nan 0.000 0.425 145 S N 5.239 120.751 115.700 -0.312 0.000 2.528 145 S HA 0.551 5.022 4.470 0.001 0.000 0.303 145 S C -0.316 173.877 174.600 -0.679 0.000 1.123 145 S CA -0.569 57.296 58.200 -0.558 0.000 1.138 145 S CB -0.088 62.725 63.200 -0.645 0.000 0.984 145 S HN 0.409 nan 8.310 nan 0.000 0.474 146 I N 3.945 124.116 120.570 -0.665 0.000 2.498 146 I HA 0.443 4.613 4.170 0.001 0.000 0.301 146 I C 0.467 176.292 176.117 -0.488 0.000 0.984 146 I CA -0.680 60.191 61.300 -0.716 0.000 1.204 146 I CB 2.138 39.777 38.000 -0.602 0.000 1.362 146 I HN 0.537 nan 8.210 nan 0.000 0.471 147 T N 0.512 114.848 114.554 -0.362 0.000 2.863 147 T HA 0.685 5.035 4.350 0.001 0.000 0.285 147 T C -0.320 174.265 174.700 -0.191 0.000 1.009 147 T CA -0.688 61.267 62.100 -0.242 0.000 0.989 147 T CB 1.910 70.710 68.868 -0.114 0.000 1.004 147 T HN 0.750 nan 8.240 nan 0.000 0.455 148 T N -1.148 113.304 114.554 -0.170 0.000 2.907 148 T HA 0.712 5.063 4.350 0.001 0.000 0.290 148 T C 1.252 175.931 174.700 -0.034 0.000 1.066 148 T CA -0.285 61.756 62.100 -0.098 0.000 1.012 148 T CB 1.449 70.286 68.868 -0.052 0.000 1.184 148 T HN 0.772 nan 8.240 nan 0.000 0.522 149 G N -0.308 108.483 108.800 -0.015 0.000 2.441 149 G HA2 0.448 4.409 3.960 0.001 0.000 0.212 149 G HA3 0.448 4.409 3.960 0.001 0.000 0.212 149 G C 0.726 175.620 174.900 -0.010 0.000 1.164 149 G CA 0.101 45.182 45.100 -0.032 0.000 0.811 149 G HN 1.074 nan 8.290 nan 0.000 0.535 150 G N 0.234 109.122 108.800 0.147 0.000 2.504 150 G HA2 0.431 4.391 3.960 0.001 0.000 0.288 150 G HA3 0.431 4.391 3.960 0.001 0.000 0.288 150 G C 0.287 175.314 174.900 0.211 0.000 1.182 150 G CA 0.468 45.661 45.100 0.156 0.000 0.894 150 G HN 0.592 nan 8.290 nan 0.000 0.521 151 S N -0.497 115.220 115.700 0.028 0.000 2.580 151 S HA 0.375 4.846 4.470 0.001 0.000 0.274 151 S C 1.597 176.099 174.600 -0.164 0.000 1.329 151 S CA 0.113 58.290 58.200 -0.038 0.000 1.036 151 S CB 1.480 64.615 63.200 -0.107 0.000 0.919 151 S HN 1.041 nan 8.310 nan 0.000 0.515 152 G N 1.072 109.491 108.800 -0.635 0.000 2.535 152 G HA2 -0.155 3.805 3.960 0.001 0.000 0.218 152 G HA3 -0.155 3.805 3.960 0.001 0.000 0.218 152 G C 1.442 176.081 174.900 -0.435 0.000 1.122 152 G CA 0.673 45.034 45.100 -1.232 0.000 0.769 152 G HN 0.744 nan 8.290 nan 0.000 0.549 153 S N 0.319 115.857 115.700 -0.269 0.000 2.351 153 S HA -0.146 4.324 4.470 0.001 0.000 0.220 153 S C 2.470 176.967 174.600 -0.172 0.000 1.035 153 S CA 1.613 59.710 58.200 -0.172 0.000 1.031 153 S CB -0.270 62.846 63.200 -0.140 0.000 0.928 153 S HN 0.404 nan 8.310 nan 0.000 0.433 154 M N -0.542 118.922 119.600 -0.228 0.000 2.358 154 M HA -0.074 4.406 4.480 0.001 0.000 0.264 154 M C 0.682 176.782 176.300 -0.334 0.000 1.064 154 M CA 1.258 56.341 55.300 -0.362 0.000 1.093 154 M CB -0.292 31.956 32.600 -0.587 0.000 1.401 154 M HN 0.379 nan 8.290 nan 0.000 0.440 155 Y N -0.189 120.088 120.300 -0.039 0.000 2.571 155 Y HA 0.203 4.754 4.550 0.001 0.000 0.275 155 Y C 1.288 177.195 175.900 0.011 0.000 1.179 155 Y CA -0.770 57.371 58.100 0.070 0.000 1.242 155 Y CB -0.258 38.294 38.460 0.154 0.000 1.126 155 Y HN 0.084 nan 8.280 nan 0.000 0.524 156 S N -1.369 114.360 115.700 0.049 0.000 2.669 156 S HA 0.157 4.627 4.470 0.001 0.000 0.270 156 S C 1.091 175.710 174.600 0.032 0.000 1.225 156 S CA -0.641 57.576 58.200 0.028 0.000 0.991 156 S CB 1.093 64.278 63.200 -0.025 0.000 0.987 156 S HN 0.147 nan 8.310 nan 0.000 0.552 157 L N 0.693 121.934 121.223 0.031 0.000 2.103 157 L HA -0.171 4.170 4.340 0.001 0.000 0.215 157 L C 2.289 179.161 176.870 0.002 0.000 1.080 157 L CA 1.978 56.831 54.840 0.022 0.000 0.764 157 L CB -1.172 40.899 42.059 0.020 0.000 0.890 157 L HN 0.768 nan 8.230 nan 0.000 0.435 158 Q N -1.594 118.199 119.800 -0.012 0.000 2.247 158 Q HA 0.294 4.635 4.340 0.001 0.000 0.211 158 Q C 0.989 176.960 176.000 -0.049 0.000 0.861 158 Q CA 0.332 56.118 55.803 -0.027 0.000 0.949 158 Q CB 0.314 29.037 28.738 -0.026 0.000 1.115 158 Q HN 0.385 nan 8.270 nan 0.000 0.507 159 G N 0.268 109.032 108.800 -0.059 0.000 2.667 159 G HA2 0.110 4.070 3.960 0.001 0.000 0.250 159 G HA3 0.110 4.070 3.960 0.001 0.000 0.250 159 G C 0.575 175.404 174.900 -0.118 0.000 1.212 159 G CA -0.465 44.568 45.100 -0.111 0.000 0.874 159 G HN 0.251 nan 8.290 nan 0.000 0.561 160 I N -0.926 119.527 120.570 -0.195 0.000 2.394 160 I HA -0.077 4.093 4.170 0.001 0.000 0.251 160 I C 2.285 178.342 176.117 -0.100 0.000 1.136 160 I CA 1.567 62.763 61.300 -0.173 0.000 1.425 160 I CB -0.247 37.605 38.000 -0.247 0.000 1.079 160 I HN 0.653 nan 8.210 nan 0.000 0.425 161 H N 0.248 119.228 119.070 -0.151 0.000 2.529 161 H HA 0.302 4.859 4.556 0.001 0.000 0.277 161 H C 1.146 176.429 175.328 -0.075 0.000 0.999 161 H CA 0.102 56.068 56.048 -0.136 0.000 1.256 161 H CB -0.047 29.561 29.762 -0.256 0.000 1.402 161 H HN 0.479 nan 8.280 nan 0.000 0.566 162 G N 1.088 109.929 108.800 0.067 0.000 2.712 162 G HA2 -0.251 3.709 3.960 0.001 0.000 0.683 162 G HA3 -0.251 3.709 3.960 0.001 0.000 0.683 162 G C -1.097 173.891 174.900 0.145 0.000 1.320 162 G CA -0.442 44.700 45.100 0.069 0.000 0.847 162 G HN 0.330 nan 8.290 nan 0.000 0.553 163 D N -0.127 120.341 120.400 0.113 0.000 2.434 163 D HA 0.267 4.907 4.640 0.001 0.000 0.252 163 D C 1.629 178.053 176.300 0.208 0.000 1.185 163 D CA 0.210 54.293 54.000 0.138 0.000 0.886 163 D CB 0.943 41.792 40.800 0.081 0.000 1.148 163 D HN 0.597 nan 8.370 nan 0.000 0.483 164 M N 4.217 123.975 119.600 0.264 0.000 2.460 164 M HA -0.079 4.401 4.480 0.001 0.000 0.263 164 M C 1.070 177.482 176.300 0.188 0.000 1.071 164 M CA 1.146 56.603 55.300 0.262 0.000 1.096 164 M CB -0.158 32.594 32.600 0.254 0.000 1.408 164 M HN 0.345 nan 8.290 nan 0.000 0.463 165 N N -0.301 118.497 118.700 0.163 0.000 2.106 165 N HA -0.129 4.612 4.740 0.001 0.000 0.188 165 N C 1.644 177.269 175.510 0.190 0.000 1.029 165 N CA 1.875 55.018 53.050 0.156 0.000 0.848 165 N CB -0.312 38.244 38.487 0.116 0.000 1.007 165 N HN 0.326 nan 8.380 nan 0.000 0.423 166 V N 2.353 122.356 119.914 0.149 0.000 2.287 166 V HA -0.205 3.916 4.120 0.001 0.000 0.248 166 V C 2.361 178.583 176.094 0.212 0.000 1.053 166 V CA 1.313 63.698 62.300 0.143 0.000 1.027 166 V CB -0.471 31.393 31.823 0.068 0.000 0.646 166 V HN 0.228 nan 8.190 nan 0.000 0.447 167 I N -0.339 120.353 120.570 0.203 0.000 2.264 167 I HA -0.281 3.890 4.170 0.001 0.000 0.248 167 I C 2.156 178.402 176.117 0.216 0.000 1.111 167 I CA 1.685 63.118 61.300 0.222 0.000 1.382 167 I CB -0.299 37.866 38.000 0.275 0.000 1.060 167 I HN 0.274 nan 8.210 nan 0.000 0.418 168 L N -0.634 120.718 121.223 0.215 0.000 2.418 168 L HA -0.126 4.214 4.340 0.001 0.000 0.218 168 L C 2.304 179.313 176.870 0.231 0.000 1.125 168 L CA 0.380 55.337 54.840 0.196 0.000 0.835 168 L CB -0.539 41.621 42.059 0.169 0.000 0.953 168 L HN 0.514 nan 8.230 nan 0.000 0.454 169 W N 3.326 124.693 121.300 0.111 0.000 2.353 169 W HA -0.139 4.522 4.660 0.001 0.000 0.319 169 W C -0.913 175.663 176.519 0.095 0.000 1.207 169 W CA 1.521 58.942 57.345 0.126 0.000 1.291 169 W CB -1.462 28.061 29.460 0.106 0.000 1.159 169 W HN 0.094 nan 8.180 nan 0.000 0.478 170 P HA -0.164 nan 4.420 nan 0.000 0.221 170 P C 1.629 178.806 177.300 -0.205 0.000 1.145 170 P CA 1.929 64.938 63.100 -0.153 0.000 0.795 170 P CB -0.346 31.368 31.700 0.023 0.000 0.775 171 I N -1.128 119.373 120.570 -0.115 0.000 2.339 171 I HA -0.140 4.031 4.170 0.001 0.000 0.245 171 I C 2.466 178.495 176.117 -0.147 0.000 1.096 171 I CA 1.155 62.370 61.300 -0.142 0.000 1.408 171 I CB -0.559 37.422 38.000 -0.032 0.000 1.092 171 I HN -0.104 nan 8.210 nan 0.000 0.423 172 Q N -0.222 119.546 119.800 -0.053 0.000 2.137 172 Q HA -0.103 4.237 4.340 0.001 0.000 0.198 172 Q C 2.326 178.274 176.000 -0.087 0.000 0.960 172 Q CA 1.517 57.352 55.803 0.054 0.000 0.847 172 Q CB 0.025 28.905 28.738 0.236 0.000 0.915 172 Q HN 0.379 nan 8.270 nan 0.000 0.448 173 S N 0.042 115.505 115.700 -0.395 0.000 2.341 173 S HA -0.018 4.452 4.470 0.001 0.000 0.216 173 S C 2.002 176.365 174.600 -0.394 0.000 1.034 173 S CA 1.024 58.768 58.200 -0.760 0.000 0.964 173 S CB -0.466 61.691 63.200 -1.738 0.000 0.882 173 S HN 0.442 nan 8.310 nan 0.000 0.469 174 G N 1.206 109.739 108.800 -0.445 0.000 2.422 174 G HA2 -0.036 3.924 3.960 0.001 0.000 0.218 174 G HA3 -0.036 3.924 3.960 0.001 0.000 0.218 174 G C 1.328 176.023 174.900 -0.342 0.000 1.146 174 G CA 1.062 45.966 45.100 -0.326 0.000 0.769 174 G HN 0.563 nan 8.290 nan 0.000 0.547 175 I N -0.650 119.742 120.570 -0.298 0.000 2.962 175 I HA 0.153 4.324 4.170 0.001 0.000 0.246 175 I C 2.545 178.670 176.117 0.012 0.000 1.091 175 I CA 0.006 61.133 61.300 -0.288 0.000 1.469 175 I CB -0.354 37.261 38.000 -0.641 0.000 1.324 175 I HN 0.037 nan 8.210 nan 0.000 0.461 176 L N 0.372 121.630 121.223 0.058 0.000 1.948 176 L HA -0.239 4.101 4.340 0.001 0.000 0.212 176 L C 2.832 179.939 176.870 0.395 0.000 1.074 176 L CA 1.818 56.888 54.840 0.384 0.000 0.753 176 L CB -1.045 41.162 42.059 0.245 0.000 0.888 176 L HN 0.323 nan 8.230 nan 0.000 0.432 177 H N -0.090 119.008 119.070 0.047 0.000 2.422 177 H HA -0.272 4.284 4.556 0.001 0.000 0.298 177 H C 1.883 177.178 175.328 -0.055 0.000 1.098 177 H CA 1.529 57.521 56.048 -0.093 0.000 1.315 177 H CB -0.351 28.960 29.762 -0.751 0.000 1.382 177 H HN 0.300 nan 8.280 nan 0.000 0.523 178 F N -0.260 119.483 119.950 -0.345 0.000 2.307 178 F HA -0.172 4.355 4.527 0.001 0.000 0.301 178 F C 1.703 177.139 175.800 -0.607 0.000 1.076 178 F CA 1.253 58.801 58.000 -0.754 0.000 1.383 178 F CB -0.272 38.270 39.000 -0.764 0.000 1.055 178 F HN 0.234 nan 8.300 nan 0.000 0.526 179 C N 0.510 119.640 119.300 -0.283 0.000 2.791 179 C HA 0.502 4.963 4.460 0.001 0.000 0.270 179 C C 1.889 176.552 174.990 -0.545 0.000 1.257 179 C CA 0.514 59.239 59.018 -0.487 0.000 1.699 179 C CB -0.749 26.667 27.740 -0.541 0.000 1.904 179 C HN 0.859 nan 8.230 nan 0.000 0.603 180 G N 0.092 108.679 108.800 -0.355 0.000 2.218 180 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 180 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 180 G C -0.005 174.914 174.900 0.031 0.000 0.994 180 G CA -0.545 44.431 45.100 -0.207 0.000 0.637 180 G HN 0.308 nan 8.290 nan 0.000 0.505 181 F N 2.522 122.572 119.950 0.167 0.000 2.612 181 F HA 0.318 4.845 4.527 0.001 0.000 0.389 181 F C 1.367 177.331 175.800 0.274 0.000 1.055 181 F CA 0.424 58.569 58.000 0.242 0.000 1.232 181 F CB 0.493 39.660 39.000 0.279 0.000 1.044 181 F HN 0.184 nan 8.300 nan 0.000 0.560 182 Q N 2.378 122.441 119.800 0.438 0.000 2.286 182 Q HA 0.267 4.607 4.340 0.001 0.000 0.267 182 Q C -0.804 175.362 176.000 0.276 0.000 1.028 182 Q CA -0.293 55.691 55.803 0.302 0.000 0.901 182 Q CB 0.976 29.801 28.738 0.145 0.000 1.183 182 Q HN 0.373 nan 8.270 nan 0.000 0.392 183 V N 5.446 125.537 119.914 0.294 0.000 2.348 183 V HA 0.134 4.254 4.120 0.001 0.000 0.270 183 V C -0.104 176.055 176.094 0.110 0.000 1.037 183 V CA -0.576 61.866 62.300 0.236 0.000 0.872 183 V CB 0.492 32.539 31.823 0.374 0.000 1.002 183 V HN 0.590 nan 8.190 nan 0.000 0.464 184 L N 3.971 125.233 121.223 0.064 0.000 2.466 184 L HA 0.303 4.643 4.340 0.001 0.000 0.257 184 L C 0.952 177.847 176.870 0.042 0.000 1.189 184 L CA 0.113 54.969 54.840 0.027 0.000 0.813 184 L CB 0.042 42.106 42.059 0.008 0.000 1.118 184 L HN 0.604 nan 8.230 nan 0.000 0.471 185 E N 1.955 122.172 120.200 0.028 0.000 2.437 185 E HA 0.038 4.389 4.350 0.001 0.000 0.263 185 E C -2.139 174.481 176.600 0.034 0.000 1.030 185 E CA -1.322 55.094 56.400 0.027 0.000 0.934 185 E CB -0.073 29.642 29.700 0.024 0.000 0.943 185 E HN 0.339 nan 8.360 nan 0.000 0.444 186 P HA 0.039 nan 4.420 nan 0.000 0.282 186 P C -0.935 176.302 177.300 -0.105 0.000 1.262 186 P CA -0.341 62.733 63.100 -0.042 0.000 0.773 186 P CB 0.609 32.279 31.700 -0.051 0.000 0.879 187 Q N 3.029 122.719 119.800 -0.184 0.000 2.325 187 Q HA 0.167 4.508 4.340 0.001 0.000 0.256 187 Q C -1.056 174.711 176.000 -0.389 0.000 1.142 187 Q CA 0.360 55.977 55.803 -0.310 0.000 0.902 187 Q CB -0.456 27.875 28.738 -0.679 0.000 1.350 187 Q HN 0.237 nan 8.270 nan 0.000 0.449 188 L N 4.552 125.569 121.223 -0.343 0.000 2.287 188 L HA 0.328 4.669 4.340 0.001 0.000 0.280 188 L C -0.278 176.260 176.870 -0.554 0.000 1.055 188 L CA 0.137 54.661 54.840 -0.526 0.000 0.863 188 L CB 0.877 42.584 42.059 -0.587 0.000 1.245 188 L HN 0.528 nan 8.230 nan 0.000 0.432 189 T N 3.549 117.812 114.554 -0.486 0.000 3.162 189 T HA 0.300 4.650 4.350 0.001 0.000 0.316 189 T C 0.195 174.702 174.700 -0.322 0.000 1.182 189 T CA -0.270 61.629 62.100 -0.335 0.000 1.015 189 T CB -0.592 68.129 68.868 -0.246 0.000 1.089 189 T HN 0.090 nan 8.240 nan 0.000 0.646 190 Y N 1.642 121.870 120.300 -0.121 0.000 2.385 190 Y HA 0.121 4.672 4.550 0.001 0.000 0.346 190 Y C 1.613 177.453 175.900 -0.100 0.000 1.270 190 Y CA -0.420 57.627 58.100 -0.089 0.000 1.472 190 Y CB 0.230 38.672 38.460 -0.030 0.000 1.354 190 Y HN 0.769 nan 8.280 nan 0.000 0.611 191 S N -0.015 115.753 115.700 0.114 0.000 3.294 191 S HA -0.242 4.229 4.470 0.001 0.000 0.361 191 S C 1.003 175.574 174.600 -0.048 0.000 0.935 191 S CA 0.398 58.590 58.200 -0.012 0.000 1.263 191 S CB -1.385 61.790 63.200 -0.041 0.000 0.891 191 S HN 0.639 nan 8.310 nan 0.000 0.487 192 I N 1.809 122.316 120.570 -0.104 0.000 2.394 192 I HA -0.035 4.136 4.170 0.001 0.000 0.251 192 I C 2.361 178.387 176.117 -0.151 0.000 1.136 192 I CA 1.474 62.636 61.300 -0.230 0.000 1.425 192 I CB -1.696 36.107 38.000 -0.329 0.000 1.079 192 I HN 0.624 nan 8.210 nan 0.000 0.425 193 G N -0.109 108.679 108.800 -0.021 0.000 2.511 193 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 193 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 193 G C 1.318 176.300 174.900 0.135 0.000 1.218 193 G CA 0.817 45.969 45.100 0.088 0.000 0.788 193 G HN 0.469 nan 8.290 nan 0.000 0.560 194 H N 0.418 119.452 119.070 -0.061 0.000 2.556 194 H HA 0.191 4.748 4.556 0.001 0.000 0.268 194 H C 0.755 176.049 175.328 -0.056 0.000 0.996 194 H CA 0.303 56.323 56.048 -0.047 0.000 1.157 194 H CB -0.541 29.202 29.762 -0.032 0.000 1.355 194 H HN 0.132 nan 8.280 nan 0.000 0.597 195 T N 3.318 117.887 114.554 0.025 0.000 2.814 195 T HA 0.168 4.518 4.350 0.001 0.000 0.297 195 T C -2.188 172.486 174.700 -0.044 0.000 0.956 195 T CA -1.330 60.749 62.100 -0.035 0.000 1.123 195 T CB 1.254 70.052 68.868 -0.117 0.000 0.902 195 T HN 0.090 nan 8.240 nan 0.000 0.528 196 P HA 0.199 nan 4.420 nan 0.000 0.270 196 P C 0.618 177.911 177.300 -0.012 0.000 1.223 196 P CA -0.338 62.751 63.100 -0.018 0.000 0.785 196 P CB 0.405 32.100 31.700 -0.009 0.000 0.923 197 A N 1.451 124.271 122.820 -0.001 0.000 1.908 197 A HA -0.251 4.069 4.320 0.001 0.000 0.218 197 A C 1.928 179.531 177.584 0.031 0.000 1.181 197 A CA 2.319 54.368 52.037 0.019 0.000 0.627 197 A CB -1.487 17.525 19.000 0.019 0.000 0.818 197 A HN 0.561 nan 8.150 nan 0.000 0.445 198 D N -0.883 119.530 120.400 0.022 0.000 2.224 198 D HA 0.098 4.738 4.640 0.001 0.000 0.205 198 D C 2.001 178.320 176.300 0.031 0.000 0.965 198 D CA 1.176 55.191 54.000 0.026 0.000 0.852 198 D CB -0.096 40.715 40.800 0.018 0.000 0.947 198 D HN 0.372 nan 8.370 nan 0.000 0.494 199 A N -0.116 122.716 122.820 0.021 0.000 1.930 199 A HA -0.016 4.305 4.320 0.001 0.000 0.215 199 A C 2.153 179.756 177.584 0.032 0.000 1.176 199 A CA 0.728 52.776 52.037 0.019 0.000 0.632 199 A CB -0.229 18.771 19.000 0.000 0.000 0.819 199 A HN 0.077 nan 8.150 nan 0.000 0.445 200 R N -0.377 120.142 120.500 0.032 0.000 2.148 200 R HA 0.092 4.432 4.340 0.001 0.000 0.227 200 R C 1.755 178.191 176.300 0.227 0.000 1.103 200 R CA 1.113 57.272 56.100 0.098 0.000 0.983 200 R CB -0.339 29.998 30.300 0.061 0.000 0.874 200 R HN 0.562 nan 8.270 nan 0.000 0.451 201 I N 0.822 121.474 120.570 0.137 0.000 2.315 201 I HA -0.281 3.889 4.170 0.001 0.000 0.248 201 I C 2.072 178.249 176.117 0.101 0.000 1.117 201 I CA 1.115 62.481 61.300 0.111 0.000 1.404 201 I CB -0.280 37.761 38.000 0.069 0.000 1.071 201 I HN 0.214 nan 8.210 nan 0.000 0.419 202 Q N 0.637 120.489 119.800 0.086 0.000 2.084 202 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 202 Q C 2.326 178.388 176.000 0.104 0.000 0.978 202 Q CA 1.597 57.446 55.803 0.076 0.000 0.844 202 Q CB -0.320 28.452 28.738 0.057 0.000 0.898 202 Q HN 0.576 nan 8.270 nan 0.000 0.426 203 I N 0.381 121.034 120.570 0.138 0.000 2.252 203 I HA -0.242 3.928 4.170 0.001 0.000 0.245 203 I C 2.053 178.308 176.117 0.230 0.000 1.102 203 I CA 0.539 61.949 61.300 0.184 0.000 1.385 203 I CB -0.219 37.900 38.000 0.198 0.000 1.064 203 I HN 0.150 nan 8.210 nan 0.000 0.414 204 L N 0.361 121.716 121.223 0.220 0.000 2.017 204 L HA -0.197 4.144 4.340 0.001 0.000 0.208 204 L C 2.565 179.513 176.870 0.131 0.000 1.073 204 L CA 1.868 56.780 54.840 0.121 0.000 0.745 204 L CB -1.409 40.663 42.059 0.022 0.000 0.894 204 L HN 0.272 nan 8.230 nan 0.000 0.432 205 E N -0.513 119.747 120.200 0.100 0.000 2.208 205 E HA -0.073 4.278 4.350 0.001 0.000 0.193 205 E C 2.145 178.793 176.600 0.079 0.000 0.988 205 E CA 0.966 57.407 56.400 0.068 0.000 0.828 205 E CB -0.189 29.540 29.700 0.048 0.000 0.763 205 E HN 0.490 nan 8.360 nan 0.000 0.478 206 G N 0.372 109.242 108.800 0.117 0.000 2.394 206 G HA2 -0.237 3.723 3.960 0.001 0.000 0.215 206 G HA3 -0.237 3.723 3.960 0.001 0.000 0.215 206 G C 1.467 176.480 174.900 0.189 0.000 1.165 206 G CA 0.404 45.579 45.100 0.125 0.000 0.784 206 G HN 0.341 nan 8.290 nan 0.000 0.535 207 W N 1.546 122.836 121.300 -0.017 0.000 2.333 207 W HA -0.133 4.528 4.660 0.000 0.000 0.316 207 W C 2.422 178.910 176.519 -0.052 0.000 1.215 207 W CA 1.382 58.702 57.345 -0.042 0.000 1.278 207 W CB 0.038 29.462 29.460 -0.060 0.000 1.154 207 W HN 0.174 nan 8.180 nan 0.000 0.486 208 K N 0.096 120.439 120.400 -0.095 0.000 2.152 208 K HA -0.252 4.068 4.320 0.001 0.000 0.206 208 K C 1.871 178.367 176.600 -0.173 0.000 1.048 208 K CA 1.610 57.765 56.287 -0.220 0.000 0.933 208 K CB -0.284 32.153 32.500 -0.105 0.000 0.721 208 K HN -0.080 nan 8.250 nan 0.000 0.447 209 K N 1.554 121.909 120.400 -0.074 0.000 1.973 209 K HA -0.112 4.208 4.320 0.001 0.000 0.210 209 K C 1.997 178.558 176.600 -0.064 0.000 1.045 209 K CA 1.368 57.629 56.287 -0.043 0.000 0.937 209 K CB -0.281 32.223 32.500 0.007 0.000 0.721 209 K HN -0.032 nan 8.250 nan 0.000 0.438 210 R N 0.024 120.492 120.500 -0.052 0.000 2.119 210 R HA -0.171 4.170 4.340 0.001 0.000 0.246 210 R C 1.841 178.049 176.300 -0.154 0.000 1.146 210 R CA 1.754 57.820 56.100 -0.056 0.000 0.962 210 R CB -0.447 29.868 30.300 0.024 0.000 0.863 210 R HN 0.141 nan 8.270 nan 0.000 0.442 211 L N 1.652 122.672 121.223 -0.339 0.000 2.353 211 L HA -0.100 4.241 4.340 0.001 0.000 0.220 211 L C 1.950 178.713 176.870 -0.180 0.000 1.133 211 L CA 1.537 56.132 54.840 -0.408 0.000 0.798 211 L CB -0.586 41.064 42.059 -0.682 0.000 0.922 211 L HN 0.256 nan 8.230 nan 0.000 0.445 212 E N -0.450 119.691 120.200 -0.097 0.000 2.160 212 E HA -0.195 4.156 4.350 0.001 0.000 0.195 212 E C 0.642 177.289 176.600 0.078 0.000 0.991 212 E CA 1.401 57.802 56.400 0.002 0.000 0.810 212 E CB -0.071 29.627 29.700 -0.003 0.000 0.742 212 E HN 0.612 nan 8.360 nan 0.000 0.466 213 N N -0.771 117.969 118.700 0.067 0.000 2.301 213 N HA 0.085 4.825 4.740 0.001 0.000 0.247 213 N C 0.623 176.217 175.510 0.139 0.000 1.347 213 N CA -0.126 53.000 53.050 0.127 0.000 0.844 213 N CB 0.599 39.140 38.487 0.089 0.000 1.332 213 N HN -0.049 nan 8.380 nan 0.000 0.494 214 I N 0.417 121.042 120.570 0.092 0.000 2.290 214 I HA -0.259 3.911 4.170 0.001 0.000 0.253 214 I C 1.631 177.836 176.117 0.147 0.000 1.112 214 I CA 1.539 62.871 61.300 0.053 0.000 1.377 214 I CB -0.070 37.886 38.000 -0.073 0.000 1.060 214 I HN 0.526 nan 8.210 nan 0.000 0.428 215 W N 0.792 122.168 121.300 0.126 0.000 2.519 215 W HA -0.129 4.531 4.660 0.001 0.000 0.266 215 W C 1.192 177.780 176.519 0.116 0.000 1.253 215 W CA 1.035 58.483 57.345 0.171 0.000 1.274 215 W CB -0.140 29.496 29.460 0.293 0.000 1.114 215 W HN 0.196 nan 8.180 nan 0.000 0.596 216 D N 0.536 121.072 120.400 0.226 0.000 2.349 216 D HA -0.017 4.623 4.640 0.001 0.000 0.224 216 D C 0.193 176.515 176.300 0.036 0.000 1.029 216 D CA 0.646 54.727 54.000 0.136 0.000 0.879 216 D CB -0.121 40.761 40.800 0.137 0.000 0.906 216 D HN 0.205 nan 8.370 nan 0.000 0.528 217 E N 0.251 120.447 120.200 -0.007 0.000 2.383 217 E HA 0.121 4.471 4.350 0.001 0.000 0.264 217 E C 0.150 176.720 176.600 -0.049 0.000 1.050 217 E CA 0.110 56.497 56.400 -0.021 0.000 0.896 217 E CB 0.951 30.640 29.700 -0.019 0.000 0.982 217 E HN -0.121 nan 8.360 nan 0.000 0.424 218 T N 3.530 118.070 114.554 -0.022 0.000 2.771 218 T HA 0.324 4.675 4.350 0.001 0.000 0.291 218 T C -2.365 172.323 174.700 -0.020 0.000 0.954 218 T CA -2.054 60.034 62.100 -0.019 0.000 1.045 218 T CB 0.728 69.594 68.868 -0.003 0.000 0.917 218 T HN 0.139 nan 8.240 nan 0.000 0.484 219 P HA 0.332 nan 4.420 nan 0.000 0.275 219 P C -0.212 177.065 177.300 -0.039 0.000 1.266 219 P CA -0.679 62.411 63.100 -0.017 0.000 0.793 219 P CB 0.471 32.177 31.700 0.009 0.000 1.074 220 L N -0.100 121.062 121.223 -0.102 0.000 2.473 220 L HA 0.135 4.475 4.340 0.001 0.000 0.268 220 L C 0.453 177.134 176.870 -0.314 0.000 1.215 220 L CA -0.307 54.393 54.840 -0.233 0.000 0.823 220 L CB -0.176 41.645 42.059 -0.395 0.000 1.099 220 L HN 0.355 nan 8.230 nan 0.000 0.483 221 Y N 1.761 121.833 120.300 -0.380 0.000 2.365 221 Y HA 0.401 4.951 4.550 0.001 0.000 0.340 221 Y C -0.912 174.750 175.900 -0.396 0.000 1.016 221 Y CA -0.537 57.401 58.100 -0.270 0.000 1.196 221 Y CB 0.325 38.718 38.460 -0.112 0.000 1.167 221 Y HN 0.158 nan 8.280 nan 0.000 0.509 222 F N 3.970 123.503 119.950 -0.695 0.000 2.520 222 F HA 0.639 5.166 4.527 0.001 0.000 0.322 222 F C 0.176 175.526 175.800 -0.749 0.000 1.103 222 F CA -1.293 56.387 58.000 -0.534 0.000 0.926 222 F CB 1.427 40.151 39.000 -0.461 0.000 1.154 222 F HN 0.667 nan 8.300 nan 0.000 0.453 223 A N 4.663 127.379 122.820 -0.175 0.000 2.537 223 A HA 0.399 4.720 4.320 0.001 0.000 0.260 223 A C -2.366 175.317 177.584 0.165 0.000 1.082 223 A CA -0.933 51.106 52.037 0.004 0.000 0.765 223 A CB -0.912 18.171 19.000 0.139 0.000 1.019 223 A HN 0.415 nan 8.150 nan 0.000 0.507 224 P HA 0.095 nan 4.420 nan 0.000 0.272 224 P C 1.049 178.524 177.300 0.293 0.000 1.223 224 P CA 0.132 63.360 63.100 0.212 0.000 0.784 224 P CB 0.765 32.577 31.700 0.187 0.000 0.923 225 S N -0.227 115.609 115.700 0.227 0.000 2.474 225 S HA -0.137 4.333 4.470 0.001 0.000 0.235 225 S C 1.704 176.498 174.600 0.323 0.000 0.997 225 S CA 1.124 59.490 58.200 0.277 0.000 0.949 225 S CB -1.332 61.956 63.200 0.147 0.000 0.766 225 S HN 0.521 nan 8.310 nan 0.000 0.517 226 S N 1.266 117.092 115.700 0.210 0.000 2.500 226 S HA 0.078 4.548 4.470 0.001 0.000 0.239 226 S C 1.405 176.058 174.600 0.089 0.000 0.989 226 S CA 0.447 58.729 58.200 0.135 0.000 0.951 226 S CB -0.596 62.663 63.200 0.099 0.000 0.759 226 S HN 0.391 nan 8.310 nan 0.000 0.523 227 L N 0.026 121.300 121.223 0.085 0.000 2.554 227 L HA 0.459 4.800 4.340 0.001 0.000 0.226 227 L C -0.221 176.384 176.870 -0.442 0.000 1.137 227 L CA 0.552 55.262 54.840 -0.217 0.000 0.863 227 L CB -0.450 41.372 42.059 -0.395 0.000 0.985 227 L HN 0.282 nan 8.230 nan 0.000 0.451 228 F N -1.551 118.407 119.950 0.013 0.000 2.522 228 F HA 0.319 4.847 4.527 0.001 0.000 0.324 228 F C 0.467 176.278 175.800 0.019 0.000 1.077 228 F CA -1.290 56.729 58.000 0.031 0.000 0.944 228 F CB 0.890 39.943 39.000 0.088 0.000 1.175 228 F HN -0.262 nan 8.300 nan 0.000 0.468 229 D N 3.377 123.867 120.400 0.151 0.000 2.416 229 D HA 0.163 4.804 4.640 0.001 0.000 0.240 229 D C 0.136 176.374 176.300 -0.104 0.000 1.250 229 D CA 0.204 54.214 54.000 0.015 0.000 0.967 229 D CB 0.578 41.356 40.800 -0.037 0.000 1.059 229 D HN 0.389 nan 8.370 nan 0.000 0.512 230 L N 3.681 124.860 121.223 -0.073 0.000 2.544 230 L HA 0.039 4.379 4.340 0.001 0.000 0.240 230 L C 0.225 176.709 176.870 -0.644 0.000 1.421 230 L CA -0.208 54.525 54.840 -0.178 0.000 1.206 230 L CB -1.150 40.997 42.059 0.148 0.000 1.463 230 L HN 0.279 nan 8.230 nan 0.000 0.437 231 N N -1.663 116.263 118.700 -1.291 0.000 2.710 231 N HA 0.119 4.859 4.740 0.001 0.000 0.257 231 N C -0.059 174.997 175.510 -0.757 0.000 1.327 231 N CA -0.874 51.658 53.050 -0.863 0.000 0.861 231 N CB 0.436 38.750 38.487 -0.288 0.000 1.532 231 N HN -0.103 nan 8.380 nan 0.000 0.499 232 F N 0.379 120.179 119.950 -0.251 0.000 2.259 232 F HA 0.072 4.600 4.527 0.001 0.000 0.298 232 F C 2.322 178.123 175.800 0.002 0.000 1.088 232 F CA 1.379 59.415 58.000 0.061 0.000 1.358 232 F CB 0.119 39.213 39.000 0.156 0.000 1.040 232 F HN 0.797 nan 8.300 nan 0.000 0.505 233 Q N 0.038 119.866 119.800 0.046 0.000 2.170 233 Q HA -0.168 4.172 4.340 0.001 0.000 0.203 233 Q C 1.870 177.814 176.000 -0.093 0.000 0.976 233 Q CA 1.476 57.277 55.803 -0.004 0.000 0.858 233 Q CB -0.257 28.489 28.738 0.014 0.000 0.907 233 Q HN 0.414 nan 8.270 nan 0.000 0.433 234 A N -0.518 122.221 122.820 -0.134 0.000 2.251 234 A HA 0.300 4.621 4.320 0.001 0.000 0.209 234 A C 1.359 178.877 177.584 -0.111 0.000 1.187 234 A CA 0.644 52.610 52.037 -0.118 0.000 0.823 234 A CB -0.394 18.533 19.000 -0.122 0.000 0.846 234 A HN 0.579 nan 8.150 nan 0.000 0.486 235 G N -1.452 107.241 108.800 -0.178 0.000 2.225 235 G HA2 -0.302 3.658 3.960 0.001 0.000 0.267 235 G HA3 -0.302 3.658 3.960 0.001 0.000 0.267 235 G C 0.381 175.368 174.900 0.146 0.000 1.024 235 G CA 0.123 45.153 45.100 -0.118 0.000 0.784 235 G HN 0.904 nan 8.290 nan 0.000 0.507 236 F N -2.522 117.436 119.950 0.013 0.000 3.097 236 F HA -0.236 4.291 4.527 0.001 0.000 0.278 236 F C 1.479 177.402 175.800 0.205 0.000 0.917 236 F CA 1.056 59.124 58.000 0.112 0.000 0.962 236 F CB -1.425 37.639 39.000 0.107 0.000 0.964 236 F HN 0.415 nan 8.300 nan 0.000 0.668 237 L N -0.219 121.148 121.223 0.239 0.000 2.453 237 L HA 0.204 4.544 4.340 0.001 0.000 0.261 237 L C 1.017 177.997 176.870 0.183 0.000 1.179 237 L CA -0.620 54.350 54.840 0.217 0.000 0.813 237 L CB 0.567 42.678 42.059 0.086 0.000 1.110 237 L HN 0.132 nan 8.230 nan 0.000 0.466 238 M N 1.806 121.433 119.600 0.045 0.000 2.260 238 M HA -0.006 4.474 4.480 0.001 0.000 0.348 238 M C 0.082 176.282 176.300 -0.167 0.000 1.342 238 M CA 0.434 55.567 55.300 -0.279 0.000 1.040 238 M CB 0.186 32.599 32.600 -0.312 0.000 1.810 238 M HN 0.328 nan 8.290 nan 0.000 0.453 239 K N 3.018 123.298 120.400 -0.200 0.000 2.527 239 K HA -0.126 4.194 4.320 0.001 0.000 0.278 239 K C 0.813 177.357 176.600 -0.093 0.000 0.981 239 K CA 0.073 56.294 56.287 -0.111 0.000 1.009 239 K CB 0.575 33.015 32.500 -0.100 0.000 0.895 239 K HN 0.483 nan 8.250 nan 0.000 0.493 240 K N 2.989 123.353 120.400 -0.059 0.000 2.074 240 K HA -0.237 4.083 4.320 0.001 0.000 0.209 240 K C 0.970 177.541 176.600 -0.048 0.000 1.048 240 K CA 2.052 58.311 56.287 -0.047 0.000 0.926 240 K CB 0.065 32.545 32.500 -0.033 0.000 0.713 240 K HN 0.545 nan 8.250 nan 0.000 0.444 241 E N 0.198 120.370 120.200 -0.046 0.000 2.012 241 E HA -0.175 4.175 4.350 0.001 0.000 0.197 241 E C 2.062 178.632 176.600 -0.049 0.000 1.007 241 E CA 1.738 58.114 56.400 -0.040 0.000 0.816 241 E CB -0.795 28.884 29.700 -0.035 0.000 0.762 241 E HN 0.086 nan 8.360 nan 0.000 0.451 242 V N 1.527 121.399 119.914 -0.071 0.000 2.278 242 V HA -0.378 3.742 4.120 0.001 0.000 0.251 242 V C 2.350 178.395 176.094 -0.082 0.000 1.062 242 V CA 2.379 64.626 62.300 -0.089 0.000 1.038 242 V CB -0.807 30.924 31.823 -0.155 0.000 0.646 242 V HN 0.330 nan 8.190 nan 0.000 0.447 243 Q N -0.636 119.111 119.800 -0.088 0.000 2.135 243 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 243 Q C 2.008 177.983 176.000 -0.042 0.000 0.981 243 Q CA 1.739 57.503 55.803 -0.066 0.000 0.856 243 Q CB -0.370 28.332 28.738 -0.061 0.000 0.902 243 Q HN 0.651 nan 8.270 nan 0.000 0.425 244 D N 0.864 121.242 120.400 -0.036 0.000 2.183 244 D HA -0.141 4.499 4.640 0.001 0.000 0.203 244 D C 1.670 177.958 176.300 -0.020 0.000 0.969 244 D CA 1.203 55.188 54.000 -0.025 0.000 0.842 244 D CB -0.103 40.683 40.800 -0.022 0.000 0.957 244 D HN 0.527 nan 8.370 nan 0.000 0.484 245 E N 0.608 120.794 120.200 -0.023 0.000 2.478 245 E HA -0.109 4.241 4.350 0.001 0.000 0.198 245 E C 1.153 177.747 176.600 -0.010 0.000 1.046 245 E CA 0.815 57.206 56.400 -0.016 0.000 0.870 245 E CB 0.151 29.841 29.700 -0.017 0.000 0.818 245 E HN 0.035 nan 8.360 nan 0.000 0.527 246 E N 0.724 120.916 120.200 -0.013 0.000 2.447 246 E HA 0.079 4.429 4.350 0.001 0.000 0.204 246 E C 1.366 177.966 176.600 -0.000 0.000 0.977 246 E CA 0.074 56.473 56.400 -0.002 0.000 0.950 246 E CB 0.240 29.936 29.700 -0.007 0.000 0.975 246 E HN 0.263 nan 8.360 nan 0.000 0.496 247 K N 1.001 121.396 120.400 -0.008 0.000 2.103 247 K HA -0.055 4.265 4.320 0.001 0.000 0.207 247 K C 1.675 178.271 176.600 -0.007 0.000 1.048 247 K CA 0.981 57.263 56.287 -0.009 0.000 0.930 247 K CB -0.033 32.460 32.500 -0.011 0.000 0.716 247 K HN 0.094 nan 8.250 nan 0.000 0.444 248 N N 0.596 119.294 118.700 -0.004 0.000 2.463 248 N HA -0.042 4.699 4.740 0.001 0.000 0.181 248 N C -0.235 175.275 175.510 0.000 0.000 1.078 248 N CA 0.306 53.353 53.050 -0.004 0.000 0.902 248 N CB 0.351 38.837 38.487 -0.002 0.000 0.970 248 N HN 0.164 nan 8.380 nan 0.000 0.451 249 K N 0.834 121.240 120.400 0.010 0.000 2.154 249 K HA 0.099 4.420 4.320 0.001 0.000 0.264 249 K C 0.768 177.370 176.600 0.003 0.000 1.008 249 K CA -0.251 56.052 56.287 0.027 0.000 0.937 249 K CB 1.481 34.014 32.500 0.055 0.000 1.002 249 K HN -0.229 nan 8.250 nan 0.000 0.469 250 K N 1.093 121.488 120.400 -0.009 0.000 2.128 250 K HA 0.112 4.432 4.320 0.001 0.000 0.202 250 K C -0.154 176.284 176.600 -0.271 0.000 1.050 250 K CA 1.083 57.263 56.287 -0.178 0.000 0.966 250 K CB 0.128 32.450 32.500 -0.296 0.000 0.759 250 K HN 0.372 nan 8.250 nan 0.000 0.454 251 F N -0.067 119.892 119.950 0.015 0.000 2.399 251 F HA 0.438 4.965 4.527 0.000 0.000 0.328 251 F C 1.391 177.215 175.800 0.040 0.000 1.084 251 F CA -0.664 57.352 58.000 0.026 0.000 1.053 251 F CB 0.925 39.938 39.000 0.021 0.000 1.209 251 F HN 0.040 nan 8.300 nan 0.000 0.502 252 G N 0.913 109.861 108.800 0.247 0.000 2.525 252 G HA2 0.262 4.222 3.960 0.001 0.000 0.276 252 G HA3 0.262 4.222 3.960 0.001 0.000 0.276 252 G C 0.601 175.629 174.900 0.214 0.000 1.388 252 G CA -0.474 44.740 45.100 0.190 0.000 1.050 252 G HN 0.682 nan 8.290 nan 0.000 0.520 253 L N -1.334 120.020 121.223 0.219 0.000 2.357 253 L HA 0.272 4.612 4.340 0.001 0.000 0.211 253 L C 0.926 178.001 176.870 0.343 0.000 1.075 253 L CA 0.569 55.588 54.840 0.298 0.000 0.830 253 L CB 0.315 42.557 42.059 0.305 0.000 0.996 253 L HN 0.376 nan 8.230 nan 0.000 0.467 254 S N -2.841 113.000 115.700 0.235 0.000 2.611 254 S HA 0.206 4.677 4.470 0.001 0.000 0.268 254 S C 0.639 175.191 174.600 -0.081 0.000 1.156 254 S CA -0.719 57.563 58.200 0.138 0.000 0.817 254 S CB 1.823 65.156 63.200 0.222 0.000 1.122 254 S HN -0.216 nan 8.310 nan 0.000 0.466 255 V N 1.705 121.478 119.914 -0.236 0.000 2.252 255 V HA -0.173 3.947 4.120 0.001 0.000 0.249 255 V C 2.453 178.046 176.094 -0.835 0.000 1.056 255 V CA 2.737 64.772 62.300 -0.441 0.000 1.022 255 V CB -1.212 30.393 31.823 -0.363 0.000 0.641 255 V HN 1.005 nan 8.190 nan 0.000 0.445 256 G N -0.923 106.739 108.800 -1.896 0.000 2.394 256 G HA2 -0.136 3.825 3.960 0.001 0.000 0.215 256 G HA3 -0.136 3.825 3.960 0.001 0.000 0.215 256 G C 0.896 175.400 174.900 -0.661 0.000 1.165 256 G CA 0.262 44.395 45.100 -1.611 0.000 0.784 256 G HN 0.637 nan 8.290 nan 0.000 0.535 257 H N 0.576 119.518 119.070 -0.214 0.000 2.553 257 H HA 0.187 4.743 4.556 0.001 0.000 0.222 257 H C 1.088 176.394 175.328 -0.037 0.000 1.779 257 H CA 0.168 56.193 56.048 -0.038 0.000 1.241 257 H CB -0.272 29.572 29.762 0.137 0.000 1.647 257 H HN 0.747 nan 8.280 nan 0.000 0.523 258 H N -0.741 118.317 119.070 -0.019 0.000 2.548 258 H HA 0.089 4.646 4.556 0.001 0.000 0.268 258 H C 1.243 176.593 175.328 0.037 0.000 0.975 258 H CA 0.114 56.163 56.048 0.002 0.000 1.195 258 H CB 0.166 29.894 29.762 -0.056 0.000 1.397 258 H HN 0.278 nan 8.280 nan 0.000 0.572 259 L N -0.351 120.684 121.223 -0.313 0.000 4.555 259 L HA -0.289 4.051 4.340 0.001 0.000 0.431 259 L C 1.546 178.363 176.870 -0.089 0.000 1.136 259 L CA 0.674 55.420 54.840 -0.158 0.000 0.972 259 L CB -1.981 40.064 42.059 -0.023 0.000 1.999 259 L HN 0.823 nan 8.230 nan 0.000 0.900 260 G N -0.958 107.828 108.800 -0.024 0.000 2.162 260 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 260 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 260 G C 0.452 175.446 174.900 0.156 0.000 0.976 260 G CA 1.128 46.343 45.100 0.191 0.000 0.655 260 G HN 0.494 nan 8.290 nan 0.000 0.533 261 K N -0.363 120.128 120.400 0.150 0.000 2.580 261 K HA 0.695 5.015 4.320 0.001 0.000 0.287 261 K C 0.566 177.213 176.600 0.078 0.000 1.005 261 K CA -0.140 56.189 56.287 0.070 0.000 1.200 261 K CB 0.454 32.977 32.500 0.037 0.000 1.568 261 K HN 0.071 nan 8.250 nan 0.000 0.685 262 S N 0.596 116.309 115.700 0.022 0.000 2.457 262 S HA 0.376 4.847 4.470 0.001 0.000 0.289 262 S C -0.368 174.365 174.600 0.221 0.000 1.163 262 S CA -0.652 57.567 58.200 0.032 0.000 1.078 262 S CB 0.063 63.134 63.200 -0.216 0.000 0.987 262 S HN 0.266 nan 8.310 nan 0.000 0.482 263 I N 6.412 127.092 120.570 0.183 0.000 2.452 263 I HA 0.201 4.371 4.170 0.001 0.000 0.287 263 I C -1.983 174.272 176.117 0.230 0.000 1.079 263 I CA -2.056 59.349 61.300 0.174 0.000 1.387 263 I CB 0.564 38.598 38.000 0.057 0.000 1.404 263 I HN 0.408 nan 8.210 nan 0.000 0.522 264 P HA -0.037 nan 4.420 nan 0.000 0.255 264 P C -0.320 176.953 177.300 -0.045 0.000 1.173 264 P CA 0.076 63.136 63.100 -0.066 0.000 0.780 264 P CB -0.164 31.500 31.700 -0.060 0.000 0.758 265 T N 3.371 117.878 114.554 -0.078 0.000 2.777 265 T HA -0.109 4.242 4.350 0.001 0.000 0.273 265 T C 0.546 175.236 174.700 -0.017 0.000 1.016 265 T CA 0.381 62.468 62.100 -0.022 0.000 1.156 265 T CB -0.496 68.352 68.868 -0.033 0.000 1.019 265 T HN 0.521 nan 8.240 nan 0.000 0.503 266 D N 1.364 121.776 120.400 0.020 0.000 2.751 266 D HA -0.181 4.459 4.640 0.001 0.000 0.233 266 D C 1.041 177.356 176.300 0.025 0.000 1.149 266 D CA 0.784 54.802 54.000 0.031 0.000 0.682 266 D CB -1.340 39.475 40.800 0.024 0.000 1.068 266 D HN 0.739 nan 8.370 nan 0.000 0.429 267 N N 0.097 118.817 118.700 0.035 0.000 2.184 267 N HA -0.218 4.522 4.740 0.001 0.000 0.190 267 N C 1.191 176.715 175.510 0.023 0.000 1.011 267 N CA 1.544 54.618 53.050 0.040 0.000 0.867 267 N CB 0.192 38.725 38.487 0.078 0.000 0.993 267 N HN 0.261 nan 8.380 nan 0.000 0.433 268 Q N -1.063 118.776 119.800 0.065 0.000 2.194 268 Q HA 0.281 4.621 4.340 0.001 0.000 0.214 268 Q C 0.944 176.978 176.000 0.057 0.000 0.838 268 Q CA 0.002 55.852 55.803 0.079 0.000 0.972 268 Q CB 1.024 29.878 28.738 0.192 0.000 1.131 268 Q HN 0.533 nan 8.270 nan 0.000 0.498 269 I N -0.865 119.730 120.570 0.040 0.000 4.033 269 I HA 0.096 4.266 4.170 0.001 0.000 0.296 269 I C 0.209 176.337 176.117 0.018 0.000 1.210 269 I CA 0.263 61.585 61.300 0.036 0.000 1.341 269 I CB 0.634 38.668 38.000 0.057 0.000 1.369 269 I HN -0.214 nan 8.210 nan 0.000 0.453 270 K N 2.079 122.485 120.400 0.010 0.000 2.270 270 K HA 0.630 4.951 4.320 0.001 0.000 0.255 270 K C -0.483 176.108 176.600 -0.015 0.000 0.936 270 K CA -0.384 55.903 56.287 0.000 0.000 0.809 270 K CB 2.361 34.861 32.500 0.001 0.000 1.131 270 K HN 0.025 nan 8.250 nan 0.000 0.427 271 A N 0.000 122.810 122.820 -0.016 0.000 2.254 271 A HA 0.000 4.320 4.320 0.001 0.000 0.244 271 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 271 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486