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_D 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 -0.000 0.000 0.244 2 G C 0.000 174.626 174.900 -0.457 0.000 0.946 2 G CA 0.000 44.881 45.100 -0.365 0.000 0.502 3 R N 0.336 120.385 120.500 -0.752 0.000 2.924 3 R HA 0.299 4.639 4.340 -0.000 0.000 0.272 3 R C 0.206 176.221 176.300 -0.475 0.000 1.012 3 R CA 0.183 55.813 56.100 -0.783 0.000 1.171 3 R CB 0.557 30.076 30.300 -1.302 0.000 1.086 3 R HN 0.478 nan 8.270 nan 0.000 0.489 4 R N -0.225 120.193 120.500 -0.137 0.000 2.589 4 R HA 0.565 4.905 4.340 -0.000 0.000 0.293 4 R C -0.999 175.492 176.300 0.319 0.000 0.963 4 R CA -0.643 55.531 56.100 0.122 0.000 0.905 4 R CB 2.180 32.508 30.300 0.046 0.000 1.144 4 R HN 0.632 nan 8.270 nan 0.000 0.459 5 A N 2.523 125.505 122.820 0.270 0.000 2.386 5 A HA 0.642 4.962 4.320 -0.000 0.000 0.311 5 A C -1.602 175.989 177.584 0.012 0.000 1.068 5 A CA -0.661 51.438 52.037 0.103 0.000 0.743 5 A CB 1.480 20.422 19.000 -0.098 0.000 1.258 5 A HN 0.526 nan 8.150 nan 0.000 0.429 6 L N 2.818 124.015 121.223 -0.043 0.000 2.349 6 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 6 L C -1.313 175.439 176.870 -0.196 0.000 0.996 6 L CA -0.217 54.573 54.840 -0.084 0.000 0.825 6 L CB 1.030 43.069 42.059 -0.033 0.000 1.243 6 L HN 0.556 nan 8.230 nan 0.000 0.412 7 I N 6.100 126.557 120.570 -0.187 0.000 2.328 7 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 7 I C -0.561 175.396 176.117 -0.265 0.000 1.012 7 I CA -0.875 60.289 61.300 -0.228 0.000 1.195 7 I CB 1.593 39.497 38.000 -0.161 0.000 1.350 7 I HN 0.251 nan 8.210 nan 0.000 0.464 8 V N 7.238 126.907 119.914 -0.408 0.000 2.348 8 V HA 0.251 4.371 4.120 -0.000 0.000 0.270 8 V C -0.016 175.939 176.094 -0.232 0.000 1.037 8 V CA -0.447 61.591 62.300 -0.437 0.000 0.872 8 V CB 1.288 32.654 31.823 -0.763 0.000 1.002 8 V HN 0.440 nan 8.190 nan 0.000 0.464 9 L N 5.162 126.296 121.223 -0.149 0.000 2.334 9 L HA 0.870 5.210 4.340 -0.000 0.000 0.275 9 L C 0.342 177.226 176.870 0.023 0.000 1.036 9 L CA -0.030 54.796 54.840 -0.024 0.000 0.807 9 L CB 1.698 43.758 42.059 0.001 0.000 1.231 9 L HN 0.624 nan 8.230 nan 0.000 0.438 10 A N 3.994 126.891 122.820 0.128 0.000 3.317 10 A HA 0.501 4.821 4.320 -0.000 0.000 0.307 10 A C -0.973 176.761 177.584 0.249 0.000 1.003 10 A CA -0.340 51.800 52.037 0.171 0.000 0.882 10 A CB -0.559 18.484 19.000 0.072 0.000 1.136 10 A HN 0.751 nan 8.150 nan 0.000 0.488 11 H N 0.121 119.273 119.070 0.137 0.000 3.038 11 H HA 0.332 4.888 4.556 -0.000 0.000 0.362 11 H C 0.810 175.909 175.328 -0.381 0.000 1.167 11 H CA 0.301 56.292 56.048 -0.095 0.000 1.197 11 H CB 2.561 32.315 29.762 -0.014 0.000 1.840 11 H HN 0.398 nan 8.280 nan 0.000 0.540 12 S N 2.208 117.537 115.700 -0.618 0.000 2.425 12 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 12 S C 0.216 174.719 174.600 -0.161 0.000 1.024 12 S CA 0.121 57.884 58.200 -0.729 0.000 0.951 12 S CB 0.349 62.979 63.200 -0.950 0.000 0.796 12 S HN 0.454 nan 8.310 nan 0.000 0.498 13 E N 1.807 122.029 120.200 0.037 0.000 2.167 13 E HA 0.311 4.661 4.350 -0.000 0.000 0.284 13 E C 0.152 176.619 176.600 -0.222 0.000 1.016 13 E CA -0.235 56.114 56.400 -0.085 0.000 0.817 13 E CB 0.949 30.624 29.700 -0.043 0.000 1.080 13 E HN 0.436 nan 8.360 nan 0.000 0.397 14 R N 0.601 120.896 120.500 -0.342 0.000 2.339 14 R HA -0.033 4.307 4.340 -0.000 0.000 0.199 14 R C 1.404 177.423 176.300 -0.467 0.000 1.018 14 R CA 0.990 56.646 56.100 -0.740 0.000 1.036 14 R CB -0.171 29.635 30.300 -0.823 0.000 0.899 14 R HN 0.459 nan 8.270 nan 0.000 0.473 15 T N -2.703 111.706 114.554 -0.241 0.000 3.069 15 T HA 0.052 4.402 4.350 -0.000 0.000 0.252 15 T C 0.901 175.546 174.700 -0.091 0.000 1.053 15 T CA -0.275 61.749 62.100 -0.128 0.000 0.964 15 T CB 0.199 69.013 68.868 -0.089 0.000 1.005 15 T HN 0.108 nan 8.240 nan 0.000 0.532 16 S N 0.602 116.198 115.700 -0.174 0.000 2.585 16 S HA 0.344 4.813 4.470 -0.000 0.000 0.273 16 S C 0.720 175.276 174.600 -0.072 0.000 1.339 16 S CA -0.812 57.254 58.200 -0.222 0.000 1.028 16 S CB 0.299 63.026 63.200 -0.789 0.000 0.906 16 S HN 0.167 nan 8.310 nan 0.000 0.528 17 F N 2.139 122.002 119.950 -0.145 0.000 2.202 17 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 17 F C 2.122 177.854 175.800 -0.113 0.000 1.082 17 F CA 1.728 59.669 58.000 -0.098 0.000 1.313 17 F CB -0.519 38.431 39.000 -0.083 0.000 1.024 17 F HN 0.682 nan 8.300 nan 0.000 0.495 18 N N -0.600 118.039 118.700 -0.102 0.000 2.058 18 N HA -0.277 4.463 4.740 -0.000 0.000 0.191 18 N C 1.925 177.337 175.510 -0.163 0.000 1.037 18 N CA 1.737 54.703 53.050 -0.141 0.000 0.848 18 N CB -0.822 37.672 38.487 0.012 0.000 1.021 18 N HN 0.385 nan 8.380 nan 0.000 0.422 19 Y N 1.951 122.097 120.300 -0.258 0.000 2.151 19 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 19 Y C 2.403 178.189 175.900 -0.190 0.000 1.166 19 Y CA 1.768 59.758 58.100 -0.183 0.000 1.163 19 Y CB -0.555 37.804 38.460 -0.168 0.000 0.974 19 Y HN 0.103 nan 8.280 nan 0.000 0.511 20 A N 0.164 122.897 122.820 -0.145 0.000 1.892 20 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 20 A C 2.255 179.633 177.584 -0.345 0.000 1.188 20 A CA 2.327 54.213 52.037 -0.253 0.000 0.631 20 A CB -0.764 18.033 19.000 -0.340 0.000 0.822 20 A HN 0.511 nan 8.150 nan 0.000 0.447 21 M N -0.761 118.561 119.600 -0.463 0.000 2.229 21 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 21 M C 2.155 178.392 176.300 -0.105 0.000 1.063 21 M CA 1.502 56.613 55.300 -0.316 0.000 1.114 21 M CB -0.839 31.472 32.600 -0.482 0.000 1.387 21 M HN 0.454 nan 8.290 nan 0.000 0.420 22 K N 0.836 121.105 120.400 -0.218 0.000 2.057 22 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 22 K C 1.678 178.124 176.600 -0.257 0.000 1.050 22 K CA 1.289 57.444 56.287 -0.219 0.000 0.935 22 K CB 0.032 32.335 32.500 -0.329 0.000 0.715 22 K HN 0.216 nan 8.250 nan 0.000 0.439 23 E N 0.699 120.684 120.200 -0.358 0.000 2.031 23 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 23 E C 2.034 178.534 176.600 -0.166 0.000 0.994 23 E CA 1.191 57.428 56.400 -0.271 0.000 0.800 23 E CB -0.491 29.057 29.700 -0.253 0.000 0.752 23 E HN 0.374 nan 8.360 nan 0.000 0.447 24 A N 1.672 124.413 122.820 -0.130 0.000 1.903 24 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 24 A C 2.436 179.935 177.584 -0.140 0.000 1.191 24 A CA 2.840 54.826 52.037 -0.085 0.000 0.638 24 A CB -0.783 18.217 19.000 0.000 0.000 0.823 24 A HN 0.297 nan 8.150 nan 0.000 0.451 25 A N -0.682 122.061 122.820 -0.129 0.000 1.930 25 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 25 A C 2.500 179.922 177.584 -0.269 0.000 1.175 25 A CA 1.964 53.825 52.037 -0.292 0.000 0.627 25 A CB -0.950 17.977 19.000 -0.122 0.000 0.815 25 A HN 1.078 nan 8.150 nan 0.000 0.443 26 A N 0.109 122.814 122.820 -0.190 0.000 1.858 26 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 26 A C 2.540 180.040 177.584 -0.139 0.000 1.190 26 A CA 2.169 54.109 52.037 -0.162 0.000 0.617 26 A CB -1.236 17.681 19.000 -0.137 0.000 0.827 26 A HN 1.039 nan 8.150 nan 0.000 0.443 27 A N 0.061 122.807 122.820 -0.125 0.000 1.842 27 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 27 A C 2.596 180.116 177.584 -0.107 0.000 1.206 27 A CA 3.028 55.007 52.037 -0.096 0.000 0.630 27 A CB -1.464 17.486 19.000 -0.084 0.000 0.839 27 A HN 1.303 nan 8.150 nan 0.000 0.447 28 A N -0.746 121.984 122.820 -0.150 0.000 1.884 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 28 A C 2.117 179.602 177.584 -0.164 0.000 1.197 28 A CA 2.052 53.988 52.037 -0.168 0.000 0.637 28 A CB -0.763 18.084 19.000 -0.255 0.000 0.827 28 A HN 0.448 nan 8.150 nan 0.000 0.450 29 L N 0.601 121.674 121.223 -0.251 0.000 1.971 29 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 29 L C 2.705 179.588 176.870 0.022 0.000 1.072 29 L CA 2.738 57.409 54.840 -0.283 0.000 0.758 29 L CB -1.239 40.558 42.059 -0.436 0.000 0.889 29 L HN 0.742 nan 8.230 nan 0.000 0.433 30 K N 0.070 120.479 120.400 0.015 0.000 2.283 30 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 30 K C 1.990 178.624 176.600 0.057 0.000 1.048 30 K CA 1.230 57.560 56.287 0.072 0.000 0.948 30 K CB -0.276 32.239 32.500 0.025 0.000 0.742 30 K HN 0.236 nan 8.250 nan 0.000 0.458 31 K N 1.472 121.886 120.400 0.023 0.000 2.063 31 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 31 K C 1.204 177.831 176.600 0.046 0.000 1.048 31 K CA 1.328 57.625 56.287 0.017 0.000 0.928 31 K CB 0.143 32.637 32.500 -0.009 0.000 0.713 31 K HN -0.042 nan 8.250 nan 0.000 0.442 32 K N -0.245 120.218 120.400 0.106 0.000 2.546 32 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 32 K C 0.733 177.398 176.600 0.109 0.000 1.028 32 K CA 0.769 57.142 56.287 0.144 0.000 1.150 32 K CB 0.255 32.905 32.500 0.250 0.000 0.876 32 K HN 0.543 nan 8.250 nan 0.000 0.508 33 G N 0.594 109.440 108.800 0.076 0.000 2.143 33 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.249 33 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.249 33 G C -0.349 174.517 174.900 -0.058 0.000 0.981 33 G CA -0.215 44.874 45.100 -0.018 0.000 0.665 33 G HN 0.259 nan 8.290 nan 0.000 0.528 34 W N 1.057 122.304 121.300 -0.089 0.000 2.190 34 W HA 0.511 5.170 4.660 -0.000 0.000 0.330 34 W C 0.864 177.332 176.519 -0.084 0.000 1.299 34 W CA -0.116 57.167 57.345 -0.102 0.000 1.215 34 W CB 0.606 29.999 29.460 -0.112 0.000 1.147 34 W HN 0.216 nan 8.180 nan 0.000 0.563 35 E N 2.504 122.785 120.200 0.134 0.000 2.130 35 E HA 0.321 4.671 4.350 -0.000 0.000 0.284 35 E C -1.358 175.313 176.600 0.118 0.000 1.018 35 E CA -0.271 56.178 56.400 0.082 0.000 0.817 35 E CB 0.773 30.486 29.700 0.022 0.000 1.078 35 E HN 0.228 nan 8.360 nan 0.000 0.396 36 V N 5.478 125.434 119.914 0.070 0.000 2.448 36 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 36 V C -0.085 176.016 176.094 0.011 0.000 1.025 36 V CA -0.776 61.544 62.300 0.033 0.000 0.859 36 V CB 1.634 33.450 31.823 -0.012 0.000 0.988 36 V HN 0.498 nan 8.190 nan 0.000 0.431 37 V N 4.068 123.987 119.914 0.007 0.000 2.732 37 V HA 0.578 4.698 4.120 -0.000 0.000 0.310 37 V C -0.189 175.890 176.094 -0.025 0.000 1.053 37 V CA -0.748 61.556 62.300 0.006 0.000 0.957 37 V CB 2.056 33.898 31.823 0.031 0.000 1.018 37 V HN 0.913 nan 8.190 nan 0.000 0.452 38 E N 0.886 121.073 120.200 -0.021 0.000 2.256 38 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 38 E C -1.186 175.393 176.600 -0.034 0.000 0.892 38 E CA -0.566 55.805 56.400 -0.048 0.000 0.775 38 E CB 2.175 31.848 29.700 -0.046 0.000 1.207 38 E HN 0.571 nan 8.360 nan 0.000 0.420 39 S N 1.815 117.463 115.700 -0.087 0.000 2.395 39 S HA 0.085 4.555 4.470 -0.000 0.000 0.207 39 S C -1.240 173.282 174.600 -0.130 0.000 1.454 39 S CA -0.634 57.506 58.200 -0.100 0.000 1.211 39 S CB 0.334 63.437 63.200 -0.162 0.000 1.093 39 S HN 0.424 nan 8.310 nan 0.000 0.472 40 D N 3.500 123.882 120.400 -0.031 0.000 2.453 40 D HA 0.196 4.836 4.640 -0.000 0.000 0.223 40 D C 1.225 177.561 176.300 0.061 0.000 1.183 40 D CA -0.317 53.703 54.000 0.033 0.000 0.933 40 D CB 0.303 41.165 40.800 0.103 0.000 1.038 40 D HN 0.394 nan 8.370 nan 0.000 0.513 41 L N 2.915 124.147 121.223 0.014 0.000 2.042 41 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 41 L C 1.745 178.692 176.870 0.129 0.000 1.076 41 L CA 1.042 55.891 54.840 0.015 0.000 0.749 41 L CB -0.472 41.516 42.059 -0.118 0.000 0.893 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 Y N -0.098 120.243 120.300 0.069 0.000 2.242 42 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 42 Y C 2.618 178.564 175.900 0.078 0.000 1.137 42 Y CA 1.208 59.355 58.100 0.080 0.000 1.181 42 Y CB -0.252 38.251 38.460 0.072 0.000 0.989 42 Y HN 0.126 nan 8.280 nan 0.000 0.527 43 A N -0.841 122.118 122.820 0.232 0.000 2.066 43 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 43 A C 2.072 179.733 177.584 0.129 0.000 1.157 43 A CA 1.054 53.184 52.037 0.154 0.000 0.670 43 A CB -0.563 18.515 19.000 0.130 0.000 0.804 43 A HN 0.467 nan 8.150 nan 0.000 0.453 44 M N -1.550 118.134 119.600 0.140 0.000 2.558 44 M HA -0.004 4.476 4.480 -0.000 0.000 0.255 44 M C 0.840 177.227 176.300 0.144 0.000 1.113 44 M CA 0.555 55.942 55.300 0.145 0.000 1.097 44 M CB 0.033 32.741 32.600 0.179 0.000 1.426 44 M HN 0.512 nan 8.290 nan 0.000 0.488 45 N N 0.318 119.092 118.700 0.125 0.000 2.714 45 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 45 N C -0.492 175.066 175.510 0.081 0.000 1.117 45 N CA 0.190 53.284 53.050 0.074 0.000 0.719 45 N CB -1.643 36.875 38.487 0.052 0.000 1.081 45 N HN 0.365 nan 8.380 nan 0.000 0.557 46 F N 1.212 121.155 119.950 -0.012 0.000 2.623 46 F HA 0.102 4.629 4.527 0.000 0.000 0.383 46 F C 0.893 176.682 175.800 -0.018 0.000 1.077 46 F CA -0.009 57.999 58.000 0.014 0.000 1.268 46 F CB 0.260 39.296 39.000 0.060 0.000 1.053 46 F HN 0.296 nan 8.300 nan 0.000 0.571 47 N N 7.439 125.663 118.700 -0.793 0.000 2.408 47 N HA 0.332 5.072 4.740 -0.000 0.000 0.257 47 N C -2.384 172.709 175.510 -0.696 0.000 1.064 47 N CA -2.068 50.636 53.050 -0.576 0.000 0.952 47 N CB 1.130 39.375 38.487 -0.404 0.000 1.093 47 N HN 0.273 nan 8.380 nan 0.000 0.490 48 P HA 0.239 nan 4.420 nan 0.000 0.262 48 P C -0.459 176.821 177.300 -0.033 0.000 1.304 48 P CA 0.291 63.394 63.100 0.006 0.000 0.859 48 P CB 0.217 31.966 31.700 0.082 0.000 1.310 49 I N 1.965 122.469 120.570 -0.111 0.000 2.355 49 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 49 I C 0.810 176.867 176.117 -0.099 0.000 0.999 49 I CA -1.469 59.778 61.300 -0.088 0.000 1.163 49 I CB 1.701 39.653 38.000 -0.081 0.000 1.316 49 I HN -0.166 nan 8.210 nan 0.000 0.454 50 I N 4.696 125.184 120.570 -0.137 0.000 2.648 50 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 50 I C 0.394 176.426 176.117 -0.142 0.000 1.153 50 I CA 0.544 61.707 61.300 -0.229 0.000 1.426 50 I CB 0.753 38.358 38.000 -0.659 0.000 1.381 50 I HN 0.708 nan 8.210 nan 0.000 0.571 51 S N 3.480 119.214 115.700 0.056 0.000 2.656 51 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 51 S C 0.356 175.101 174.600 0.241 0.000 1.132 51 S CA -1.104 57.181 58.200 0.141 0.000 0.819 51 S CB 1.338 64.547 63.200 0.014 0.000 1.119 51 S HN 0.750 nan 8.310 nan 0.000 0.476 52 R N 0.619 121.092 120.500 -0.045 0.000 2.200 52 R HA 0.061 4.401 4.340 -0.000 0.000 0.234 52 R C 1.405 177.664 176.300 -0.068 0.000 1.127 52 R CA 1.109 57.044 56.100 -0.275 0.000 0.989 52 R CB -0.258 29.683 30.300 -0.598 0.000 0.869 52 R HN 0.404 nan 8.270 nan 0.000 0.459 53 K N 0.672 121.055 120.400 -0.029 0.000 2.442 53 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 53 K C 0.716 177.331 176.600 0.025 0.000 1.042 53 K CA 0.866 57.141 56.287 -0.020 0.000 0.958 53 K CB 0.036 32.517 32.500 -0.033 0.000 0.766 53 K HN 0.215 nan 8.250 nan 0.000 0.474 54 D N 0.342 120.802 120.400 0.099 0.000 2.312 54 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 54 D C 0.129 176.484 176.300 0.091 0.000 0.964 54 D CA 0.533 54.607 54.000 0.124 0.000 0.877 54 D CB 0.156 41.111 40.800 0.259 0.000 0.924 54 D HN 0.102 nan 8.370 nan 0.000 0.515 55 I N 0.519 121.134 120.570 0.076 0.000 2.312 55 I HA 0.047 4.217 4.170 -0.000 0.000 0.290 55 I C 1.629 177.746 176.117 0.001 0.000 1.008 55 I CA -0.078 61.256 61.300 0.056 0.000 1.226 55 I CB 1.803 39.846 38.000 0.072 0.000 1.371 55 I HN -0.309 nan 8.210 nan 0.000 0.468 56 T N 4.248 118.801 114.554 -0.002 0.000 2.569 56 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 56 T C 1.208 175.810 174.700 -0.163 0.000 1.074 56 T CA 1.870 63.930 62.100 -0.066 0.000 1.176 56 T CB -0.245 68.603 68.868 -0.034 0.000 0.863 56 T HN 0.823 nan 8.240 nan 0.000 0.410 57 G N 1.948 110.542 108.800 -0.343 0.000 2.514 57 G HA2 0.356 4.316 3.960 -0.000 0.000 0.245 57 G HA3 0.356 4.316 3.960 -0.000 0.000 0.245 57 G C -0.060 174.735 174.900 -0.176 0.000 1.488 57 G CA -0.498 44.391 45.100 -0.352 0.000 1.063 57 G HN 0.474 nan 8.290 nan 0.000 0.557 58 K N -0.197 120.123 120.400 -0.133 0.000 2.168 58 K HA 0.306 4.626 4.320 -0.000 0.000 0.258 58 K C -0.457 176.130 176.600 -0.021 0.000 1.010 58 K CA -0.308 55.941 56.287 -0.063 0.000 0.929 58 K CB 0.955 33.430 32.500 -0.041 0.000 0.998 58 K HN 0.282 nan 8.250 nan 0.000 0.479 59 L N 1.975 123.201 121.223 0.005 0.000 2.357 59 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 59 L C 1.576 178.487 176.870 0.068 0.000 1.080 59 L CA -0.841 54.037 54.840 0.062 0.000 0.803 59 L CB 0.797 42.906 42.059 0.082 0.000 1.174 59 L HN 0.684 nan 8.230 nan 0.000 0.443 60 K N 0.701 121.153 120.400 0.087 0.000 2.032 60 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 60 K C 0.406 177.046 176.600 0.065 0.000 1.048 60 K CA 1.654 57.980 56.287 0.064 0.000 0.927 60 K CB 0.042 32.574 32.500 0.054 0.000 0.712 60 K HN 0.568 nan 8.250 nan 0.000 0.441 61 D N -1.772 118.687 120.400 0.099 0.000 2.849 61 D HA 0.225 4.865 4.640 -0.000 0.000 0.314 61 D C -2.303 174.078 176.300 0.134 0.000 1.210 61 D CA -1.750 52.305 54.000 0.092 0.000 0.756 61 D CB 0.779 41.621 40.800 0.071 0.000 1.222 61 D HN -0.125 nan 8.370 nan 0.000 0.521 62 P HA -0.142 nan 4.420 nan 0.000 0.218 62 P C 1.087 178.440 177.300 0.088 0.000 1.146 62 P CA 1.055 64.205 63.100 0.082 0.000 0.820 62 P CB 0.352 32.063 31.700 0.018 0.000 0.778 63 A N -1.478 121.387 122.820 0.076 0.000 2.067 63 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 63 A C 1.439 179.072 177.584 0.082 0.000 1.156 63 A CA 1.114 53.188 52.037 0.062 0.000 0.683 63 A CB -0.834 18.191 19.000 0.041 0.000 0.808 63 A HN 0.212 nan 8.150 nan 0.000 0.455 64 N N -1.027 117.738 118.700 0.108 0.000 2.703 64 N HA 0.225 4.965 4.740 -0.000 0.000 0.283 64 N C -0.980 174.612 175.510 0.136 0.000 1.851 64 N CA -0.536 52.574 53.050 0.100 0.000 0.826 64 N CB -0.051 38.469 38.487 0.056 0.000 1.239 64 N HN 0.127 nan 8.380 nan 0.000 0.495 65 F N 1.720 121.690 119.950 0.032 0.000 2.557 65 F HA 0.232 4.759 4.527 -0.000 0.000 0.384 65 F C -0.199 175.641 175.800 0.067 0.000 1.057 65 F CA 0.276 58.304 58.000 0.047 0.000 1.169 65 F CB 0.474 39.507 39.000 0.054 0.000 1.070 65 F HN 0.257 nan 8.300 nan 0.000 0.554 66 Q N 7.214 126.664 119.800 -0.583 0.000 2.401 66 Q HA 0.016 4.356 4.340 -0.000 0.000 0.260 66 Q C 0.368 176.020 176.000 -0.580 0.000 1.034 66 Q CA -0.446 55.095 55.803 -0.436 0.000 0.737 66 Q CB 1.053 29.682 28.738 -0.183 0.000 1.227 66 Q HN 0.925 nan 8.270 nan 0.000 0.488 67 Y N 5.498 125.394 120.300 -0.673 0.000 2.151 67 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 67 Y C -0.857 174.944 175.900 -0.166 0.000 1.166 67 Y CA 2.278 60.102 58.100 -0.459 0.000 1.163 67 Y CB -0.604 37.749 38.460 -0.179 0.000 0.974 67 Y HN 0.486 nan 8.280 nan 0.000 0.511 68 P HA -0.160 nan 4.420 nan 0.000 0.215 68 P C 1.431 178.691 177.300 -0.067 0.000 1.157 68 P CA 2.418 65.534 63.100 0.027 0.000 0.863 68 P CB -0.316 31.478 31.700 0.156 0.000 0.787 69 A N 0.077 122.849 122.820 -0.080 0.000 1.898 69 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 69 A C 2.197 179.726 177.584 -0.091 0.000 1.181 69 A CA 1.425 53.425 52.037 -0.062 0.000 0.620 69 A CB -0.996 17.976 19.000 -0.048 0.000 0.819 69 A HN 0.094 nan 8.150 nan 0.000 0.442 70 E N -0.217 119.886 120.200 -0.162 0.000 2.028 70 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 70 E C 2.339 178.871 176.600 -0.114 0.000 0.984 70 E CA 1.145 57.495 56.400 -0.084 0.000 0.800 70 E CB -0.734 28.969 29.700 0.006 0.000 0.758 70 E HN 0.570 nan 8.360 nan 0.000 0.448 71 S N 0.960 116.463 115.700 -0.328 0.000 2.412 71 S HA -0.237 4.233 4.470 -0.000 0.000 0.246 71 S C 2.226 176.761 174.600 -0.108 0.000 1.073 71 S CA 2.380 60.370 58.200 -0.351 0.000 1.186 71 S CB -0.540 62.263 63.200 -0.662 0.000 1.084 71 S HN 0.109 nan 8.310 nan 0.000 0.434 72 V N 1.953 121.818 119.914 -0.082 0.000 2.427 72 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 72 V C 2.473 178.595 176.094 0.047 0.000 1.051 72 V CA 1.738 64.042 62.300 0.006 0.000 1.048 72 V CB -0.857 30.955 31.823 -0.018 0.000 0.666 72 V HN 0.567 nan 8.190 nan 0.000 0.456 73 L N 1.282 122.512 121.223 0.013 0.000 2.012 73 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 73 L C 2.485 179.375 176.870 0.033 0.000 1.073 73 L CA 2.508 57.360 54.840 0.020 0.000 0.748 73 L CB -1.199 40.874 42.059 0.022 0.000 0.891 73 L HN 0.240 nan 8.230 nan 0.000 0.431 74 A N -1.404 121.450 122.820 0.055 0.000 1.908 74 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 74 A C 2.333 179.953 177.584 0.059 0.000 1.181 74 A CA 1.933 54.023 52.037 0.089 0.000 0.627 74 A CB -1.307 17.754 19.000 0.100 0.000 0.818 74 A HN 0.669 nan 8.150 nan 0.000 0.445 75 Y N 0.788 121.058 120.300 -0.049 0.000 2.224 75 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 75 Y C 2.120 177.976 175.900 -0.074 0.000 1.146 75 Y CA 2.114 60.174 58.100 -0.067 0.000 1.182 75 Y CB -0.210 38.211 38.460 -0.065 0.000 0.983 75 Y HN 0.315 nan 8.280 nan 0.000 0.524 76 K N -0.025 120.253 120.400 -0.203 0.000 2.031 76 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 76 K C 1.695 178.126 176.600 -0.281 0.000 1.049 76 K CA 1.657 57.770 56.287 -0.289 0.000 0.939 76 K CB -0.138 32.282 32.500 -0.134 0.000 0.717 76 K HN 0.395 nan 8.250 nan 0.000 0.438 77 E N -0.078 119.975 120.200 -0.244 0.000 2.502 77 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 77 E C 0.357 176.646 176.600 -0.519 0.000 1.062 77 E CA 0.224 56.412 56.400 -0.354 0.000 0.867 77 E CB 0.332 29.835 29.700 -0.328 0.000 0.888 77 E HN 0.467 nan 8.360 nan 0.000 0.510 78 G N 1.809 110.392 108.800 -0.361 0.000 2.212 78 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.255 78 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.255 78 G C -0.114 174.701 174.900 -0.142 0.000 1.062 78 G CA 0.094 45.042 45.100 -0.254 0.000 0.815 78 G HN 0.568 nan 8.290 nan 0.000 0.497 79 H N -0.860 118.195 119.070 -0.025 0.000 2.490 79 H HA 0.425 4.982 4.556 0.000 0.000 0.285 79 H C 0.912 176.246 175.328 0.009 0.000 1.127 79 H CA -0.684 55.360 56.048 -0.007 0.000 0.993 79 H CB 0.442 30.200 29.762 -0.007 0.000 1.653 79 H HN 0.314 nan 8.280 nan 0.000 0.557 80 L N 0.848 122.145 121.223 0.123 0.000 2.325 80 L HA 0.188 4.528 4.340 -0.000 0.000 0.279 80 L C 0.693 177.603 176.870 0.068 0.000 1.054 80 L CA -0.641 54.252 54.840 0.089 0.000 0.804 80 L CB 1.577 43.683 42.059 0.079 0.000 1.200 80 L HN 0.186 nan 8.230 nan 0.000 0.436 81 S N 3.203 118.937 115.700 0.056 0.000 2.626 81 S HA 0.004 4.474 4.470 -0.000 0.000 0.303 81 S C -1.495 173.129 174.600 0.040 0.000 1.256 81 S CA -0.880 57.343 58.200 0.038 0.000 1.069 81 S CB 0.532 63.746 63.200 0.024 0.000 0.807 81 S HN 0.386 nan 8.310 nan 0.000 0.500 82 P HA -0.123 nan 4.420 nan 0.000 0.223 82 P C 0.926 178.260 177.300 0.056 0.000 1.144 82 P CA 1.034 64.160 63.100 0.043 0.000 0.783 82 P CB -0.005 31.718 31.700 0.038 0.000 0.771 83 D N -0.493 119.944 120.400 0.062 0.000 2.149 83 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 83 D C 1.883 178.274 176.300 0.150 0.000 0.972 83 D CA 0.879 54.943 54.000 0.106 0.000 0.835 83 D CB -1.151 39.702 40.800 0.089 0.000 0.966 83 D HN 0.201 nan 8.370 nan 0.000 0.476 84 I N 0.617 121.250 120.570 0.104 0.000 2.286 84 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 84 I C 2.475 178.600 176.117 0.014 0.000 1.115 84 I CA 0.550 61.895 61.300 0.076 0.000 1.392 84 I CB 0.019 38.044 38.000 0.043 0.000 1.065 84 I HN -0.100 nan 8.210 nan 0.000 0.418 85 V N 0.983 120.910 119.914 0.022 0.000 2.343 85 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 85 V C 2.709 178.818 176.094 0.024 0.000 1.051 85 V CA 1.953 64.253 62.300 0.001 0.000 1.036 85 V CB -1.040 30.796 31.823 0.022 0.000 0.654 85 V HN 0.500 nan 8.190 nan 0.000 0.451 86 A N -0.402 122.457 122.820 0.065 0.000 1.933 86 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 86 A C 2.207 179.860 177.584 0.115 0.000 1.175 86 A CA 1.640 53.731 52.037 0.090 0.000 0.628 86 A CB -0.345 18.720 19.000 0.108 0.000 0.814 86 A HN 0.533 nan 8.150 nan 0.000 0.444 87 E N 0.030 120.304 120.200 0.123 0.000 2.072 87 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 87 E C 2.188 178.867 176.600 0.132 0.000 0.982 87 E CA 1.162 57.663 56.400 0.168 0.000 0.803 87 E CB -0.548 29.223 29.700 0.119 0.000 0.755 87 E HN 0.771 nan 8.360 nan 0.000 0.453 88 Q N 0.776 120.559 119.800 -0.030 0.000 2.096 88 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 88 Q C 2.047 178.113 176.000 0.110 0.000 0.982 88 Q CA 1.585 57.273 55.803 -0.193 0.000 0.850 88 Q CB -0.214 28.052 28.738 -0.786 0.000 0.901 88 Q HN 0.304 nan 8.270 nan 0.000 0.422 89 K N 0.406 120.861 120.400 0.092 0.000 2.366 89 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 89 K C 1.529 178.230 176.600 0.170 0.000 1.044 89 K CA 0.679 57.053 56.287 0.145 0.000 0.973 89 K CB 0.043 32.602 32.500 0.098 0.000 0.767 89 K HN 0.062 nan 8.250 nan 0.000 0.475 90 K N 0.614 121.124 120.400 0.184 0.000 2.103 90 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 90 K C 1.998 178.730 176.600 0.220 0.000 1.052 90 K CA 0.497 56.895 56.287 0.184 0.000 0.945 90 K CB 0.004 32.620 32.500 0.194 0.000 0.722 90 K HN 0.020 nan 8.250 nan 0.000 0.443 91 L N 1.675 123.084 121.223 0.310 0.000 1.988 91 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 91 L C 2.034 179.044 176.870 0.233 0.000 1.071 91 L CA 1.808 56.827 54.840 0.298 0.000 0.744 91 L CB -1.087 41.239 42.059 0.446 0.000 0.893 91 L HN 0.215 nan 8.230 nan 0.000 0.433 92 E N -0.365 120.030 120.200 0.326 0.000 2.147 92 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 92 E C 2.095 178.794 176.600 0.166 0.000 1.005 92 E CA 1.601 58.155 56.400 0.257 0.000 0.810 92 E CB -0.124 29.744 29.700 0.281 0.000 0.736 92 E HN 0.523 nan 8.360 nan 0.000 0.460 93 A N 0.828 123.738 122.820 0.150 0.000 2.021 93 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 93 A C 1.291 178.932 177.584 0.094 0.000 1.163 93 A CA 0.629 52.729 52.037 0.105 0.000 0.676 93 A CB -0.001 19.054 19.000 0.092 0.000 0.818 93 A HN 0.235 nan 8.150 nan 0.000 0.453 94 A N -0.036 122.854 122.820 0.116 0.000 2.371 94 A HA 0.436 4.756 4.320 -0.000 0.000 0.257 94 A C 0.347 178.017 177.584 0.143 0.000 1.089 94 A CA -0.060 52.050 52.037 0.122 0.000 0.794 94 A CB 0.306 19.380 19.000 0.124 0.000 1.029 94 A HN 0.321 nan 8.150 nan 0.000 0.488 95 D N 0.047 120.539 120.400 0.153 0.000 2.324 95 D HA 0.097 4.737 4.640 -0.000 0.000 0.212 95 D C -0.153 176.383 176.300 0.394 0.000 0.984 95 D CA 0.715 54.836 54.000 0.202 0.000 0.885 95 D CB 0.348 41.080 40.800 -0.114 0.000 0.996 95 D HN 0.358 nan 8.370 nan 0.000 0.505 96 L N 1.049 122.465 121.223 0.323 0.000 2.362 96 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 96 L C -1.334 175.580 176.870 0.073 0.000 0.998 96 L CA -0.709 54.291 54.840 0.266 0.000 0.820 96 L CB 2.296 44.460 42.059 0.176 0.000 1.270 96 L HN -0.346 nan 8.230 nan 0.000 0.415 97 V N 6.708 126.610 119.914 -0.020 0.000 2.380 97 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 97 V C 0.030 175.922 176.094 -0.338 0.000 1.015 97 V CA -0.390 61.787 62.300 -0.204 0.000 0.834 97 V CB 1.235 32.956 31.823 -0.170 0.000 1.009 97 V HN 0.629 nan 8.190 nan 0.000 0.428 98 I N 4.881 125.253 120.570 -0.330 0.000 2.365 98 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 98 I C -0.760 175.124 176.117 -0.387 0.000 1.004 98 I CA -0.125 61.052 61.300 -0.204 0.000 1.311 98 I CB 1.157 39.128 38.000 -0.049 0.000 1.401 98 I HN 0.413 nan 8.210 nan 0.000 0.491 99 F N 4.940 124.903 119.950 0.021 0.000 2.332 99 F HA 0.338 4.865 4.527 -0.000 0.000 0.368 99 F C 0.298 176.169 175.800 0.118 0.000 1.110 99 F CA -0.623 57.410 58.000 0.056 0.000 1.087 99 F CB 1.133 40.227 39.000 0.156 0.000 1.235 99 F HN 0.382 nan 8.300 nan 0.000 0.470 100 Q N 5.161 125.076 119.800 0.192 0.000 2.271 100 Q HA 0.710 5.049 4.340 -0.000 0.000 0.258 100 Q C -1.283 174.858 176.000 0.235 0.000 0.936 100 Q CA -0.438 55.404 55.803 0.065 0.000 0.909 100 Q CB 1.041 29.759 28.738 -0.034 0.000 1.253 100 Q HN 0.492 nan 8.270 nan 0.000 0.440 101 F N 1.399 121.338 119.950 -0.018 0.000 2.740 101 F HA 0.583 5.110 4.527 0.000 0.000 0.312 101 F C -3.074 172.731 175.800 0.007 0.000 1.121 101 F CA -1.970 56.039 58.000 0.015 0.000 0.977 101 F CB 0.796 39.799 39.000 0.005 0.000 1.265 101 F HN 0.375 nan 8.300 nan 0.000 0.443 102 P HA 0.233 nan 4.420 nan 0.000 0.276 102 P C -0.751 176.647 177.300 0.164 0.000 1.230 102 P CA -0.105 63.043 63.100 0.080 0.000 0.776 102 P CB 1.928 33.676 31.700 0.080 0.000 0.888 103 L N 3.735 124.973 121.223 0.025 0.000 2.410 103 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 103 L C 0.048 176.926 176.870 0.013 0.000 1.152 103 L CA 0.856 55.746 54.840 0.083 0.000 0.855 103 L CB -0.109 41.917 42.059 -0.055 0.000 1.129 103 L HN 0.337 nan 8.230 nan 0.000 0.463 104 Q N 4.372 124.211 119.800 0.065 0.000 2.304 104 Q HA 0.217 4.557 4.340 -0.000 0.000 0.270 104 Q C -1.310 174.758 176.000 0.114 0.000 1.035 104 Q CA -0.673 55.142 55.803 0.021 0.000 0.781 104 Q CB 1.307 30.111 28.738 0.109 0.000 1.261 104 Q HN 0.710 nan 8.270 nan 0.000 0.444 105 W N 3.437 124.670 121.300 -0.111 0.000 7.223 105 W HA -0.275 4.385 4.660 0.000 0.000 0.419 105 W C -0.580 176.000 176.519 0.103 0.000 1.661 105 W CA 0.423 57.743 57.345 -0.043 0.000 1.173 105 W CB -1.725 27.769 29.460 0.056 0.000 2.887 105 W HN 0.844 nan 8.180 nan 0.000 1.606 106 F N -1.427 118.611 119.950 0.147 0.000 3.084 106 F HA -0.215 4.312 4.527 -0.000 0.000 0.286 106 F C 1.291 177.184 175.800 0.155 0.000 0.855 106 F CA 1.397 59.484 58.000 0.146 0.000 1.091 106 F CB -1.549 37.535 39.000 0.140 0.000 1.177 106 F HN 0.387 nan 8.300 nan 0.000 0.542 107 G N -1.640 107.312 108.800 0.254 0.000 2.634 107 G HA2 0.535 4.495 3.960 -0.000 0.000 0.309 107 G HA3 0.535 4.495 3.960 -0.000 0.000 0.309 107 G C -0.915 174.081 174.900 0.160 0.000 1.299 107 G CA -0.297 44.924 45.100 0.202 0.000 0.798 107 G HN 0.071 nan 8.290 nan 0.000 0.490 108 V N 2.056 121.972 119.914 0.003 0.000 2.901 108 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 108 V C -1.581 174.437 176.094 -0.127 0.000 1.084 108 V CA -0.195 61.920 62.300 -0.308 0.000 1.184 108 V CB 0.980 32.562 31.823 -0.402 0.000 0.941 108 V HN 0.503 nan 8.190 nan 0.000 0.493 109 P HA 0.145 nan 4.420 nan 0.000 0.269 109 P C 0.462 177.743 177.300 -0.031 0.000 1.209 109 P CA 0.167 63.253 63.100 -0.023 0.000 0.776 109 P CB 0.653 32.359 31.700 0.009 0.000 0.876 110 A N 3.217 126.046 122.820 0.015 0.000 1.927 110 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 110 A C 2.033 179.615 177.584 -0.003 0.000 1.185 110 A CA 1.736 53.776 52.037 0.006 0.000 0.639 110 A CB -1.589 17.417 19.000 0.011 0.000 0.820 110 A HN 0.663 nan 8.150 nan 0.000 0.451 111 I N -1.330 119.230 120.570 -0.017 0.000 2.361 111 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 111 I C 2.220 178.326 176.117 -0.018 0.000 1.133 111 I CA 1.311 62.604 61.300 -0.011 0.000 1.413 111 I CB 0.025 37.952 38.000 -0.122 0.000 1.073 111 I HN 0.404 nan 8.210 nan 0.000 0.424 112 L N 0.869 122.012 121.223 -0.133 0.000 2.095 112 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 112 L C 2.319 179.026 176.870 -0.272 0.000 1.080 112 L CA 1.710 56.358 54.840 -0.319 0.000 0.759 112 L CB -0.779 40.998 42.059 -0.469 0.000 0.914 112 L HN 0.029 nan 8.230 nan 0.000 0.439 113 K N 0.195 120.547 120.400 -0.080 0.000 2.044 113 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 113 K C 1.973 178.641 176.600 0.113 0.000 1.049 113 K CA 1.936 58.280 56.287 0.095 0.000 0.927 113 K CB -1.214 31.315 32.500 0.049 0.000 0.713 113 K HN 0.400 nan 8.250 nan 0.000 0.443 114 G N -0.746 108.113 108.800 0.098 0.000 2.408 114 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 114 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 114 G C 1.504 176.563 174.900 0.265 0.000 1.150 114 G CA 0.692 45.883 45.100 0.153 0.000 0.776 114 G HN 0.554 nan 8.290 nan 0.000 0.542 115 W N 0.902 122.217 121.300 0.024 0.000 2.338 115 W HA -0.058 4.602 4.660 -0.000 0.000 0.304 115 W C 2.104 178.511 176.519 -0.187 0.000 1.212 115 W CA 1.331 58.587 57.345 -0.147 0.000 1.264 115 W CB -0.263 28.819 29.460 -0.631 0.000 1.142 115 W HN 0.134 nan 8.180 nan 0.000 0.512 116 F N 1.167 121.129 119.950 0.021 0.000 2.046 116 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 116 F C 2.374 178.043 175.800 -0.219 0.000 1.123 116 F CA 2.280 60.053 58.000 -0.379 0.000 1.199 116 F CB -1.379 37.418 39.000 -0.338 0.000 0.972 116 F HN -0.027 nan 8.300 nan 0.000 0.474 117 E N -0.287 119.991 120.200 0.130 0.000 2.160 117 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 117 E C 2.115 178.802 176.600 0.145 0.000 0.991 117 E CA 1.213 57.678 56.400 0.108 0.000 0.810 117 E CB -0.235 29.484 29.700 0.031 0.000 0.742 117 E HN 0.470 nan 8.360 nan 0.000 0.466 118 R N 0.006 120.575 120.500 0.115 0.000 2.223 118 R HA 0.071 4.411 4.340 -0.000 0.000 0.198 118 R C 2.033 178.385 176.300 0.088 0.000 0.984 118 R CA 0.362 56.552 56.100 0.150 0.000 1.018 118 R CB 0.429 30.818 30.300 0.149 0.000 0.945 118 R HN 0.019 nan 8.270 nan 0.000 0.479 119 V N 0.033 119.913 119.914 -0.057 0.000 2.949 119 V HA 0.052 4.172 4.120 -0.000 0.000 0.245 119 V C 0.367 176.671 176.094 0.350 0.000 1.086 119 V CA 0.677 62.913 62.300 -0.107 0.000 1.097 119 V CB -0.049 31.332 31.823 -0.737 0.000 0.762 119 V HN 0.058 nan 8.190 nan 0.000 0.470 120 F N 2.245 122.269 119.950 0.124 0.000 2.605 120 F HA 0.383 4.909 4.527 -0.000 0.000 0.352 120 F C 0.249 176.219 175.800 0.283 0.000 1.236 120 F CA -1.339 56.834 58.000 0.289 0.000 1.267 120 F CB -0.733 38.446 39.000 0.298 0.000 1.632 120 F HN -0.042 nan 8.300 nan 0.000 0.639 121 I N 0.772 121.543 120.570 0.334 0.000 2.440 121 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 121 I C 1.207 177.227 176.117 -0.162 0.000 0.995 121 I CA -0.726 60.641 61.300 0.113 0.000 1.306 121 I CB 0.939 38.902 38.000 -0.062 0.000 1.407 121 I HN 0.385 nan 8.210 nan 0.000 0.501 122 G N 3.206 111.788 108.800 -0.364 0.000 2.368 122 G HA2 0.071 4.031 3.960 -0.000 0.000 0.233 122 G HA3 0.071 4.031 3.960 -0.000 0.000 0.233 122 G C 0.678 175.223 174.900 -0.591 0.000 1.267 122 G CA 0.375 44.882 45.100 -0.987 0.000 0.873 122 G HN 0.858 nan 8.290 nan 0.000 0.539 123 E N -0.071 119.743 120.200 -0.642 0.000 4.979 123 E HA -0.315 4.035 4.350 -0.000 0.000 0.189 123 E C 1.240 177.641 176.600 -0.331 0.000 1.006 123 E CA 2.059 58.259 56.400 -0.333 0.000 2.188 123 E CB -1.624 28.044 29.700 -0.053 0.000 1.757 123 E HN 0.578 nan 8.360 nan 0.000 0.479 124 F N -0.160 119.380 119.950 -0.682 0.000 2.187 124 F HA 0.314 4.841 4.527 -0.000 0.000 0.295 124 F C 1.864 177.272 175.800 -0.654 0.000 1.091 124 F CA 2.191 59.765 58.000 -0.710 0.000 1.308 124 F CB -0.278 38.126 39.000 -0.994 0.000 1.030 124 F HN 0.147 nan 8.300 nan 0.000 0.487 125 A N -1.584 120.735 122.820 -0.835 0.000 2.070 125 A HA 0.269 4.589 4.320 -0.000 0.000 0.202 125 A C -0.432 176.649 177.584 -0.839 0.000 1.277 125 A CA 0.598 51.953 52.037 -1.138 0.000 0.872 125 A CB -0.450 18.199 19.000 -0.585 0.000 0.933 125 A HN 0.548 nan 8.150 nan 0.000 0.475 126 Y N -1.904 118.021 120.300 -0.625 0.000 2.597 126 Y HA 0.681 5.230 4.550 -0.000 0.000 0.340 126 Y C -0.909 174.686 175.900 -0.509 0.000 1.097 126 Y CA -0.635 57.124 58.100 -0.567 0.000 1.037 126 Y CB 0.965 39.221 38.460 -0.341 0.000 1.305 126 Y HN 0.018 nan 8.280 nan 0.000 0.463 127 T N -0.902 113.384 114.554 -0.448 0.000 3.071 127 T HA 0.245 4.595 4.350 -0.000 0.000 0.311 127 T C -0.564 173.979 174.700 -0.261 0.000 1.042 127 T CA -0.736 61.113 62.100 -0.418 0.000 1.028 127 T CB 0.438 69.137 68.868 -0.282 0.000 1.068 127 T HN 0.708 nan 8.240 nan 0.000 0.451 128 Y N 1.676 121.994 120.300 0.029 0.000 2.365 128 Y HA -0.021 4.529 4.550 -0.000 0.000 0.287 128 Y C 2.724 178.653 175.900 0.048 0.000 1.162 128 Y CA 1.203 59.342 58.100 0.065 0.000 1.260 128 Y CB -0.918 37.615 38.460 0.122 0.000 0.976 128 Y HN 0.888 nan 8.280 nan 0.000 0.548 129 A N 0.421 123.324 122.820 0.140 0.000 1.858 129 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 129 A C 1.723 179.326 177.584 0.031 0.000 1.190 129 A CA 1.384 53.475 52.037 0.091 0.000 0.617 129 A CB -0.852 18.172 19.000 0.041 0.000 0.827 129 A HN 0.308 nan 8.150 nan 0.000 0.443 130 A N -0.523 122.257 122.820 -0.066 0.000 3.150 130 A HA 0.650 4.970 4.320 -0.000 0.000 0.328 130 A C 0.122 177.558 177.584 -0.247 0.000 1.104 130 A CA -0.515 51.452 52.037 -0.117 0.000 0.937 130 A CB -0.402 18.520 19.000 -0.130 0.000 1.073 130 A HN 0.439 nan 8.150 nan 0.000 0.497 131 M N 0.451 119.896 119.600 -0.258 0.000 2.207 131 M HA 0.355 4.835 4.480 -0.000 0.000 0.311 131 M C 0.610 176.634 176.300 -0.460 0.000 1.127 131 M CA 0.479 55.434 55.300 -0.575 0.000 1.181 131 M CB -0.024 32.270 32.600 -0.511 0.000 1.409 131 M HN 0.671 nan 8.290 nan 0.000 0.461 132 Y N -0.284 119.574 120.300 -0.736 0.000 2.854 132 Y HA -0.456 4.094 4.550 -0.000 0.000 0.466 132 Y C 1.654 177.214 175.900 -0.567 0.000 1.170 132 Y CA 1.844 59.517 58.100 -0.710 0.000 2.593 132 Y CB -1.605 36.544 38.460 -0.519 0.000 1.203 132 Y HN 0.880 nan 8.280 nan 0.000 0.629 133 D N 0.279 120.563 120.400 -0.194 0.000 2.393 133 D HA -0.146 4.493 4.640 -0.000 0.000 0.220 133 D C 0.961 177.223 176.300 -0.063 0.000 0.974 133 D CA 1.868 55.833 54.000 -0.060 0.000 0.931 133 D CB -0.257 40.625 40.800 0.136 0.000 0.889 133 D HN 0.456 nan 8.370 nan 0.000 0.512 134 K N 0.156 120.486 120.400 -0.117 0.000 2.358 134 K HA 0.251 4.571 4.320 -0.000 0.000 0.200 134 K C 1.210 177.692 176.600 -0.196 0.000 1.030 134 K CA 0.163 56.383 56.287 -0.113 0.000 1.097 134 K CB 0.623 33.076 32.500 -0.079 0.000 0.862 134 K HN 0.207 nan 8.250 nan 0.000 0.534 135 G N 2.523 111.145 108.800 -0.296 0.000 2.732 135 G HA2 0.028 3.988 3.960 -0.000 0.000 0.244 135 G HA3 0.028 3.988 3.960 -0.000 0.000 0.244 135 G C -1.776 172.895 174.900 -0.382 0.000 1.226 135 G CA -0.742 44.113 45.100 -0.408 0.000 0.860 135 G HN -0.069 nan 8.290 nan 0.000 0.583 136 P HA 0.023 nan 4.420 nan 0.000 0.230 136 P C 0.738 177.781 177.300 -0.428 0.000 1.158 136 P CA 0.627 63.403 63.100 -0.540 0.000 0.769 136 P CB 0.144 31.349 31.700 -0.825 0.000 0.807 137 F N -0.090 119.590 119.950 -0.449 0.000 2.645 137 F HA 0.217 4.744 4.527 -0.000 0.000 0.300 137 F C 1.891 177.530 175.800 -0.268 0.000 1.115 137 F CA -0.771 56.924 58.000 -0.509 0.000 1.355 137 F CB -0.751 37.608 39.000 -1.069 0.000 1.026 137 F HN -0.050 nan 8.300 nan 0.000 0.536 138 R N -0.996 119.496 120.500 -0.013 0.000 2.152 138 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 138 R C 1.102 177.469 176.300 0.112 0.000 1.117 138 R CA 1.622 57.746 56.100 0.039 0.000 0.981 138 R CB -0.868 29.430 30.300 -0.004 0.000 0.870 138 R HN 0.044 nan 8.270 nan 0.000 0.451 139 S N 0.029 115.806 115.700 0.129 0.000 2.631 139 S HA 0.149 4.618 4.470 -0.000 0.000 0.217 139 S C -0.178 174.606 174.600 0.307 0.000 0.958 139 S CA -0.038 58.277 58.200 0.191 0.000 0.920 139 S CB 0.142 63.441 63.200 0.166 0.000 0.776 139 S HN 0.293 nan 8.310 nan 0.000 0.517 140 K N 1.406 121.995 120.400 0.314 0.000 2.221 140 K HA 0.503 4.823 4.320 -0.000 0.000 0.243 140 K C -0.604 176.311 176.600 0.524 0.000 0.968 140 K CA -0.725 55.839 56.287 0.462 0.000 0.846 140 K CB 1.442 34.195 32.500 0.422 0.000 1.141 140 K HN 0.000 nan 8.250 nan 0.000 0.434 141 K N 0.749 121.454 120.400 0.509 0.000 2.316 141 K HA 0.674 4.994 4.320 -0.000 0.000 0.251 141 K C -1.233 175.447 176.600 0.133 0.000 0.934 141 K CA -0.934 55.540 56.287 0.311 0.000 0.802 141 K CB 2.184 34.780 32.500 0.160 0.000 1.171 141 K HN 0.628 nan 8.250 nan 0.000 0.426 142 A N 1.516 124.300 122.820 -0.058 0.000 2.435 142 A HA 0.744 5.064 4.320 -0.000 0.000 0.304 142 A C -1.523 176.059 177.584 -0.003 0.000 1.064 142 A CA -0.795 51.093 52.037 -0.249 0.000 0.727 142 A CB 2.004 20.466 19.000 -0.896 0.000 1.284 142 A HN 0.435 nan 8.150 nan 0.000 0.415 143 V N 2.973 122.932 119.914 0.076 0.000 2.808 143 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 143 V C -1.312 174.903 176.094 0.203 0.000 1.099 143 V CA -0.715 61.669 62.300 0.141 0.000 0.920 143 V CB 1.807 33.726 31.823 0.160 0.000 1.014 143 V HN 0.817 nan 8.190 nan 0.000 0.425 144 L N 4.963 126.284 121.223 0.164 0.000 2.281 144 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 144 L C 0.394 177.207 176.870 -0.095 0.000 1.074 144 L CA 0.039 54.964 54.840 0.141 0.000 0.817 144 L CB 1.509 43.652 42.059 0.140 0.000 1.168 144 L HN 0.648 nan 8.230 nan 0.000 0.434 145 S N 5.164 120.738 115.700 -0.210 0.000 2.423 145 S HA 0.584 5.054 4.470 -0.000 0.000 0.317 145 S C -0.336 173.906 174.600 -0.596 0.000 1.065 145 S CA -0.554 57.347 58.200 -0.498 0.000 1.111 145 S CB 0.016 62.791 63.200 -0.709 0.000 0.968 145 S HN 0.405 nan 8.310 nan 0.000 0.474 146 I N 4.245 124.450 120.570 -0.608 0.000 2.493 146 I HA 0.430 4.600 4.170 -0.000 0.000 0.298 146 I C 0.458 176.288 176.117 -0.477 0.000 0.998 146 I CA -0.724 60.153 61.300 -0.706 0.000 1.137 146 I CB 2.330 39.941 38.000 -0.647 0.000 1.310 146 I HN 0.566 nan 8.210 nan 0.000 0.445 147 T N 1.059 115.393 114.554 -0.367 0.000 2.932 147 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 147 T C -0.386 174.209 174.700 -0.174 0.000 1.039 147 T CA -0.526 61.448 62.100 -0.211 0.000 1.024 147 T CB 2.275 71.115 68.868 -0.047 0.000 1.090 147 T HN 0.562 nan 8.240 nan 0.000 0.496 148 T N 0.344 114.829 114.554 -0.116 0.000 2.883 148 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 148 T C 1.123 175.842 174.700 0.032 0.000 1.158 148 T CA -0.210 61.859 62.100 -0.050 0.000 1.007 148 T CB 1.644 70.490 68.868 -0.036 0.000 1.186 148 T HN 0.891 nan 8.240 nan 0.000 0.499 149 G N 0.490 109.324 108.800 0.057 0.000 2.486 149 G HA2 0.374 4.334 3.960 -0.000 0.000 0.210 149 G HA3 0.374 4.334 3.960 -0.000 0.000 0.210 149 G C 0.822 175.790 174.900 0.114 0.000 1.168 149 G CA 0.348 45.489 45.100 0.068 0.000 0.820 149 G HN 0.906 nan 8.290 nan 0.000 0.544 150 G N 0.428 109.369 108.800 0.234 0.000 2.569 150 G HA2 0.398 4.358 3.960 -0.000 0.000 0.249 150 G HA3 0.398 4.358 3.960 -0.000 0.000 0.249 150 G C 0.410 175.494 174.900 0.306 0.000 1.216 150 G CA 0.541 45.789 45.100 0.247 0.000 0.845 150 G HN 0.670 nan 8.290 nan 0.000 0.568 151 S N -0.081 115.670 115.700 0.085 0.000 2.601 151 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 151 S C 1.689 176.181 174.600 -0.180 0.000 1.305 151 S CA 0.024 58.225 58.200 0.002 0.000 1.022 151 S CB 1.526 64.668 63.200 -0.096 0.000 0.940 151 S HN 1.081 nan 8.310 nan 0.000 0.525 152 G N 0.911 109.236 108.800 -0.792 0.000 2.549 152 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.222 152 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.222 152 G C 1.454 176.072 174.900 -0.471 0.000 1.100 152 G CA 1.027 45.309 45.100 -1.363 0.000 0.739 152 G HN 0.802 nan 8.290 nan 0.000 0.577 153 S N -0.278 115.252 115.700 -0.283 0.000 2.388 153 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 153 S C 2.408 176.900 174.600 -0.180 0.000 1.034 153 S CA 1.000 59.092 58.200 -0.181 0.000 0.963 153 S CB -0.233 62.879 63.200 -0.147 0.000 0.827 153 S HN 0.342 nan 8.310 nan 0.000 0.481 154 M N -0.221 119.240 119.600 -0.231 0.000 2.358 154 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 154 M C 0.459 176.534 176.300 -0.375 0.000 1.064 154 M CA 1.197 56.266 55.300 -0.385 0.000 1.093 154 M CB -0.161 32.090 32.600 -0.580 0.000 1.401 154 M HN 0.382 nan 8.290 nan 0.000 0.440 155 Y N -0.693 119.555 120.300 -0.087 0.000 2.658 155 Y HA 0.238 4.788 4.550 -0.000 0.000 0.276 155 Y C 1.195 177.089 175.900 -0.010 0.000 1.167 155 Y CA -0.806 57.318 58.100 0.040 0.000 1.230 155 Y CB 0.004 38.554 38.460 0.149 0.000 1.144 155 Y HN 0.066 nan 8.280 nan 0.000 0.529 156 S N -1.246 114.477 115.700 0.038 0.000 2.730 156 S HA 0.286 4.756 4.470 -0.000 0.000 0.284 156 S C 1.194 175.804 174.600 0.016 0.000 1.153 156 S CA -0.717 57.493 58.200 0.017 0.000 0.995 156 S CB 0.777 63.957 63.200 -0.034 0.000 1.058 156 S HN 0.296 nan 8.310 nan 0.000 0.552 157 L N -0.085 121.146 121.223 0.013 0.000 2.081 157 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 157 L C 2.136 178.999 176.870 -0.011 0.000 1.080 157 L CA 1.520 56.365 54.840 0.007 0.000 0.754 157 L CB -0.848 41.215 42.059 0.008 0.000 0.893 157 L HN 0.684 nan 8.230 nan 0.000 0.433 158 Q N -0.236 119.550 119.800 -0.024 0.000 2.319 158 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 158 Q C 0.934 176.898 176.000 -0.060 0.000 0.896 158 Q CA 0.074 55.854 55.803 -0.038 0.000 0.942 158 Q CB 0.267 28.983 28.738 -0.037 0.000 1.083 158 Q HN 0.365 nan 8.270 nan 0.000 0.510 159 G N 0.406 109.163 108.800 -0.071 0.000 2.441 159 G HA2 0.062 4.022 3.960 -0.000 0.000 0.243 159 G HA3 0.062 4.022 3.960 -0.000 0.000 0.243 159 G C 0.642 175.461 174.900 -0.135 0.000 1.281 159 G CA -0.454 44.571 45.100 -0.125 0.000 0.854 159 G HN 0.372 nan 8.290 nan 0.000 0.560 160 I N 0.830 121.282 120.570 -0.196 0.000 2.248 160 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 160 I C 2.254 178.322 176.117 -0.082 0.000 1.107 160 I CA 1.557 62.764 61.300 -0.155 0.000 1.373 160 I CB 0.019 37.909 38.000 -0.184 0.000 1.055 160 I HN 0.740 nan 8.210 nan 0.000 0.418 161 H N 0.524 119.480 119.070 -0.189 0.000 2.524 161 H HA 0.174 4.730 4.556 -0.000 0.000 0.282 161 H C 1.134 176.382 175.328 -0.133 0.000 1.016 161 H CA 0.046 55.965 56.048 -0.215 0.000 1.270 161 H CB -0.077 29.445 29.762 -0.400 0.000 1.394 161 H HN 0.539 nan 8.280 nan 0.000 0.568 162 G N 1.238 110.056 108.800 0.030 0.000 2.746 162 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.685 162 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.685 162 G C -1.016 173.960 174.900 0.127 0.000 1.350 162 G CA -0.440 44.687 45.100 0.045 0.000 0.837 162 G HN 0.360 nan 8.290 nan 0.000 0.564 163 D N 0.132 120.590 120.400 0.096 0.000 2.581 163 D HA 0.156 4.796 4.640 -0.000 0.000 0.238 163 D C 1.693 178.113 176.300 0.200 0.000 1.145 163 D CA 0.372 54.447 54.000 0.125 0.000 0.866 163 D CB 0.698 41.540 40.800 0.070 0.000 1.151 163 D HN 0.617 nan 8.370 nan 0.000 0.500 164 M N 4.317 124.078 119.600 0.268 0.000 2.346 164 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 164 M C 1.155 177.564 176.300 0.182 0.000 1.064 164 M CA 1.371 56.829 55.300 0.262 0.000 1.083 164 M CB -0.282 32.453 32.600 0.225 0.000 1.399 164 M HN 0.374 nan 8.290 nan 0.000 0.435 165 N N -0.386 118.406 118.700 0.153 0.000 2.244 165 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 165 N C 1.816 177.430 175.510 0.174 0.000 1.016 165 N CA 1.727 54.862 53.050 0.142 0.000 0.866 165 N CB -0.319 38.227 38.487 0.099 0.000 0.980 165 N HN 0.490 nan 8.380 nan 0.000 0.430 166 V N 0.994 120.993 119.914 0.142 0.000 2.407 166 V HA -0.064 4.055 4.120 -0.000 0.000 0.245 166 V C 2.041 178.265 176.094 0.218 0.000 1.041 166 V CA 0.945 63.331 62.300 0.144 0.000 1.040 166 V CB -0.350 31.505 31.823 0.054 0.000 0.671 166 V HN 0.111 nan 8.190 nan 0.000 0.455 167 I N -0.060 120.628 120.570 0.198 0.000 2.264 167 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 167 I C 2.340 178.587 176.117 0.216 0.000 1.111 167 I CA 1.428 62.856 61.300 0.214 0.000 1.382 167 I CB -0.376 37.776 38.000 0.253 0.000 1.060 167 I HN 0.333 nan 8.210 nan 0.000 0.418 168 L N -0.056 121.296 121.223 0.216 0.000 2.395 168 L HA -0.143 4.196 4.340 -0.000 0.000 0.218 168 L C 1.960 178.968 176.870 0.229 0.000 1.130 168 L CA 1.319 56.276 54.840 0.195 0.000 0.826 168 L CB -1.060 41.101 42.059 0.170 0.000 0.941 168 L HN 0.455 nan 8.230 nan 0.000 0.451 169 W N 2.482 123.847 121.300 0.108 0.000 2.353 169 W HA -0.177 4.483 4.660 -0.000 0.000 0.319 169 W C -0.656 175.926 176.519 0.105 0.000 1.207 169 W CA 1.378 58.797 57.345 0.124 0.000 1.291 169 W CB -1.396 28.124 29.460 0.100 0.000 1.159 169 W HN 0.155 nan 8.180 nan 0.000 0.478 170 P HA -0.204 nan 4.420 nan 0.000 0.217 170 P C 1.672 178.839 177.300 -0.222 0.000 1.148 170 P CA 2.150 65.160 63.100 -0.149 0.000 0.828 170 P CB -0.338 31.370 31.700 0.014 0.000 0.783 171 I N -1.297 119.196 120.570 -0.129 0.000 2.296 171 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 171 I C 2.581 178.604 176.117 -0.157 0.000 1.087 171 I CA 1.194 62.404 61.300 -0.149 0.000 1.393 171 I CB -0.581 37.395 38.000 -0.040 0.000 1.093 171 I HN -0.116 nan 8.210 nan 0.000 0.421 172 Q N -0.227 119.530 119.800 -0.070 0.000 2.123 172 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 172 Q C 2.343 178.280 176.000 -0.106 0.000 0.966 172 Q CA 1.664 57.485 55.803 0.031 0.000 0.845 172 Q CB 0.070 28.935 28.738 0.210 0.000 0.907 172 Q HN 0.377 nan 8.270 nan 0.000 0.439 173 S N -0.498 114.957 115.700 -0.409 0.000 2.339 173 S HA -0.009 4.461 4.470 -0.000 0.000 0.213 173 S C 1.969 176.372 174.600 -0.327 0.000 1.033 173 S CA 0.932 58.711 58.200 -0.703 0.000 0.950 173 S CB -0.540 61.643 63.200 -1.694 0.000 0.893 173 S HN 0.460 nan 8.310 nan 0.000 0.492 174 G N 1.805 110.357 108.800 -0.412 0.000 2.476 174 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 174 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 174 G C 1.368 176.087 174.900 -0.302 0.000 1.164 174 G CA 1.298 46.224 45.100 -0.291 0.000 0.768 174 G HN 0.561 nan 8.290 nan 0.000 0.560 175 I N -0.477 119.926 120.570 -0.279 0.000 2.726 175 I HA 0.117 4.287 4.170 -0.000 0.000 0.243 175 I C 2.687 178.810 176.117 0.010 0.000 1.082 175 I CA 0.161 61.290 61.300 -0.285 0.000 1.447 175 I CB -0.418 37.188 38.000 -0.657 0.000 1.250 175 I HN 0.067 nan 8.210 nan 0.000 0.453 176 L N 0.325 121.578 121.223 0.051 0.000 2.005 176 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 176 L C 2.796 179.901 176.870 0.392 0.000 1.072 176 L CA 1.792 56.860 54.840 0.380 0.000 0.744 176 L CB -0.856 41.349 42.059 0.243 0.000 0.895 176 L HN 0.358 nan 8.230 nan 0.000 0.433 177 H N -0.531 118.550 119.070 0.019 0.000 2.436 177 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 177 H C 1.900 177.188 175.328 -0.067 0.000 1.048 177 H CA 0.866 56.851 56.048 -0.105 0.000 1.353 177 H CB -0.115 29.212 29.762 -0.724 0.000 1.414 177 H HN 0.207 nan 8.280 nan 0.000 0.536 178 F N 0.237 119.960 119.950 -0.377 0.000 2.192 178 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 178 F C 1.733 177.154 175.800 -0.632 0.000 1.079 178 F CA 1.445 58.932 58.000 -0.855 0.000 1.303 178 F CB -0.419 38.133 39.000 -0.745 0.000 1.024 178 F HN 0.248 nan 8.300 nan 0.000 0.494 179 C N 0.616 119.769 119.300 -0.245 0.000 2.613 179 C HA 0.429 4.889 4.460 -0.000 0.000 0.273 179 C C 1.844 176.572 174.990 -0.436 0.000 1.304 179 C CA 0.609 59.402 59.018 -0.375 0.000 1.702 179 C CB -1.145 26.460 27.740 -0.225 0.000 1.792 179 C HN 0.869 nan 8.230 nan 0.000 0.588 180 G N 0.051 108.627 108.800 -0.372 0.000 2.157 180 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 180 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 180 G C -0.050 174.852 174.900 0.003 0.000 0.982 180 G CA -0.508 44.435 45.100 -0.263 0.000 0.650 180 G HN 0.354 nan 8.290 nan 0.000 0.527 181 F N 1.619 121.641 119.950 0.120 0.000 2.529 181 F HA 0.375 4.902 4.527 -0.000 0.000 0.365 181 F C 1.325 177.288 175.800 0.273 0.000 1.102 181 F CA 0.032 58.160 58.000 0.214 0.000 1.271 181 F CB 0.684 39.825 39.000 0.235 0.000 1.120 181 F HN 0.182 nan 8.300 nan 0.000 0.579 182 Q N 2.306 122.398 119.800 0.487 0.000 2.293 182 Q HA 0.318 4.657 4.340 -0.000 0.000 0.263 182 Q C -0.926 175.256 176.000 0.304 0.000 1.002 182 Q CA -0.341 55.669 55.803 0.345 0.000 0.910 182 Q CB 1.049 29.904 28.738 0.195 0.000 1.185 182 Q HN 0.353 nan 8.270 nan 0.000 0.401 183 V N 5.774 125.880 119.914 0.320 0.000 2.333 183 V HA 0.229 4.349 4.120 -0.000 0.000 0.274 183 V C 0.208 176.405 176.094 0.172 0.000 1.028 183 V CA -0.451 62.003 62.300 0.256 0.000 0.851 183 V CB 0.340 32.385 31.823 0.371 0.000 1.000 183 V HN 0.663 nan 8.190 nan 0.000 0.456 184 L N 3.252 124.548 121.223 0.121 0.000 2.466 184 L HA 0.359 4.699 4.340 -0.000 0.000 0.257 184 L C 0.863 177.785 176.870 0.087 0.000 1.189 184 L CA -0.579 54.314 54.840 0.089 0.000 0.813 184 L CB 0.361 42.470 42.059 0.084 0.000 1.118 184 L HN 0.578 nan 8.230 nan 0.000 0.471 185 E N 2.105 122.345 120.200 0.067 0.000 2.502 185 E HA 0.015 4.364 4.350 -0.000 0.000 0.261 185 E C -2.176 174.458 176.600 0.057 0.000 0.974 185 E CA -1.294 55.139 56.400 0.055 0.000 0.936 185 E CB -0.146 29.580 29.700 0.045 0.000 0.926 185 E HN 0.312 nan 8.360 nan 0.000 0.459 186 P HA -0.031 nan 4.420 nan 0.000 0.275 186 P C -0.849 176.405 177.300 -0.078 0.000 1.228 186 P CA -0.222 62.867 63.100 -0.018 0.000 0.786 186 P CB 0.718 32.396 31.700 -0.036 0.000 0.927 187 Q N 2.368 122.063 119.800 -0.174 0.000 2.361 187 Q HA 0.307 4.647 4.340 -0.000 0.000 0.250 187 Q C -1.028 174.753 176.000 -0.365 0.000 1.023 187 Q CA 0.149 55.776 55.803 -0.293 0.000 0.915 187 Q CB -0.573 27.773 28.738 -0.653 0.000 1.238 187 Q HN 0.368 nan 8.270 nan 0.000 0.451 188 L N 3.806 124.839 121.223 -0.316 0.000 2.280 188 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 188 L C -0.295 176.289 176.870 -0.477 0.000 1.023 188 L CA -0.547 54.010 54.840 -0.471 0.000 0.819 188 L CB 1.633 43.355 42.059 -0.563 0.000 1.212 188 L HN 0.495 nan 8.230 nan 0.000 0.420 189 T N 2.273 116.559 114.554 -0.446 0.000 3.145 189 T HA 0.351 4.701 4.350 -0.000 0.000 0.362 189 T C -0.246 174.290 174.700 -0.273 0.000 1.340 189 T CA -0.427 61.507 62.100 -0.277 0.000 1.069 189 T CB -0.406 68.385 68.868 -0.128 0.000 1.129 189 T HN 0.103 nan 8.240 nan 0.000 0.585 190 Y N 1.800 122.054 120.300 -0.077 0.000 2.457 190 Y HA 0.131 4.681 4.550 -0.000 0.000 0.341 190 Y C 1.629 177.505 175.900 -0.041 0.000 1.240 190 Y CA -0.269 57.806 58.100 -0.042 0.000 1.437 190 Y CB 0.271 38.730 38.460 -0.002 0.000 1.328 190 Y HN 0.824 nan 8.280 nan 0.000 0.588 191 S N 0.053 115.862 115.700 0.181 0.000 3.462 191 S HA -0.299 4.171 4.470 -0.000 0.000 0.370 191 S C 1.070 175.695 174.600 0.041 0.000 1.028 191 S CA 0.620 58.881 58.200 0.102 0.000 1.119 191 S CB -2.020 61.225 63.200 0.075 0.000 0.906 191 S HN 0.694 nan 8.310 nan 0.000 0.471 192 I N 1.935 122.476 120.570 -0.048 0.000 2.502 192 I HA -0.026 4.144 4.170 -0.000 0.000 0.258 192 I C 2.156 178.186 176.117 -0.145 0.000 1.172 192 I CA 1.741 62.919 61.300 -0.203 0.000 1.430 192 I CB -0.899 36.928 38.000 -0.288 0.000 1.086 192 I HN 0.553 nan 8.210 nan 0.000 0.440 193 G N -1.513 107.286 108.800 -0.000 0.000 2.484 193 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 193 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 193 G C 0.596 175.408 174.900 -0.147 0.000 1.130 193 G CA 0.522 45.615 45.100 -0.013 0.000 0.784 193 G HN 0.566 nan 8.290 nan 0.000 0.543 194 H N -0.293 118.734 119.070 -0.071 0.000 2.587 194 H HA 0.367 4.923 4.556 -0.000 0.000 0.245 194 H C -0.556 174.733 175.328 -0.065 0.000 1.238 194 H CA -0.470 55.544 56.048 -0.056 0.000 0.963 194 H CB 0.365 30.105 29.762 -0.036 0.000 1.904 194 H HN 0.001 nan 8.280 nan 0.000 0.584 195 T N 1.925 116.458 114.554 -0.035 0.000 2.770 195 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 195 T C -2.447 172.207 174.700 -0.077 0.000 0.988 195 T CA -1.657 60.404 62.100 -0.065 0.000 0.957 195 T CB 1.734 70.519 68.868 -0.138 0.000 0.930 195 T HN 0.047 nan 8.240 nan 0.000 0.443 196 P HA 0.129 nan 4.420 nan 0.000 0.266 196 P C 0.804 178.079 177.300 -0.040 0.000 1.193 196 P CA -0.124 62.954 63.100 -0.037 0.000 0.770 196 P CB 0.421 32.109 31.700 -0.020 0.000 0.836 197 A N 2.962 125.762 122.820 -0.033 0.000 1.869 197 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 197 A C 2.044 179.625 177.584 -0.006 0.000 1.203 197 A CA 2.536 54.560 52.037 -0.022 0.000 0.638 197 A CB -1.595 17.397 19.000 -0.013 0.000 0.831 197 A HN 0.625 nan 8.150 nan 0.000 0.450 198 D N -0.649 119.750 120.400 -0.002 0.000 2.116 198 D HA -0.079 4.561 4.640 -0.000 0.000 0.193 198 D C 2.050 178.359 176.300 0.015 0.000 0.998 198 D CA 1.995 56.001 54.000 0.009 0.000 0.836 198 D CB -0.269 40.536 40.800 0.007 0.000 0.951 198 D HN 0.388 nan 8.370 nan 0.000 0.449 199 A N 0.143 122.965 122.820 0.003 0.000 1.940 199 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 199 A C 2.263 179.856 177.584 0.016 0.000 1.176 199 A CA 1.633 53.674 52.037 0.006 0.000 0.631 199 A CB -0.610 18.385 19.000 -0.008 0.000 0.814 199 A HN 0.224 nan 8.150 nan 0.000 0.446 200 R N -0.575 119.921 120.500 -0.006 0.000 2.127 200 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 200 R C 1.914 178.310 176.300 0.161 0.000 1.134 200 R CA 1.576 57.688 56.100 0.019 0.000 0.975 200 R CB -0.471 29.797 30.300 -0.053 0.000 0.865 200 R HN 0.635 nan 8.270 nan 0.000 0.447 201 I N 0.635 121.266 120.570 0.102 0.000 2.179 201 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 201 I C 2.231 178.406 176.117 0.096 0.000 1.088 201 I CA 1.140 62.499 61.300 0.098 0.000 1.357 201 I CB -0.341 37.695 38.000 0.059 0.000 1.051 201 I HN 0.164 nan 8.210 nan 0.000 0.409 202 Q N 0.753 120.599 119.800 0.078 0.000 2.096 202 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 202 Q C 2.309 178.370 176.000 0.101 0.000 0.982 202 Q CA 1.701 57.548 55.803 0.072 0.000 0.850 202 Q CB -0.646 28.124 28.738 0.054 0.000 0.901 202 Q HN 0.565 nan 8.270 nan 0.000 0.422 203 I N 0.500 121.149 120.570 0.131 0.000 2.194 203 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 203 I C 2.081 178.316 176.117 0.196 0.000 1.093 203 I CA 0.834 62.238 61.300 0.173 0.000 1.355 203 I CB -0.357 37.788 38.000 0.240 0.000 1.046 203 I HN 0.167 nan 8.210 nan 0.000 0.413 204 L N 0.262 121.598 121.223 0.189 0.000 1.989 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 204 L C 2.698 179.637 176.870 0.115 0.000 1.071 204 L CA 1.901 56.809 54.840 0.114 0.000 0.749 204 L CB -1.558 40.529 42.059 0.047 0.000 0.890 204 L HN 0.304 nan 8.230 nan 0.000 0.431 205 E N -0.190 120.062 120.200 0.086 0.000 2.038 205 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 205 E C 2.159 178.801 176.600 0.069 0.000 1.000 205 E CA 1.365 57.799 56.400 0.056 0.000 0.803 205 E CB -0.632 29.095 29.700 0.045 0.000 0.750 205 E HN 0.508 nan 8.360 nan 0.000 0.448 206 G N 0.885 109.746 108.800 0.101 0.000 2.491 206 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 206 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 206 G C 1.447 176.442 174.900 0.157 0.000 1.180 206 G CA 0.823 45.989 45.100 0.110 0.000 0.774 206 G HN 0.423 nan 8.290 nan 0.000 0.562 207 W N 1.482 122.765 121.300 -0.029 0.000 2.325 207 W HA -0.110 4.550 4.660 -0.000 0.000 0.299 207 W C 2.317 178.794 176.519 -0.070 0.000 1.215 207 W CA 1.406 58.716 57.345 -0.057 0.000 1.244 207 W CB 0.078 29.489 29.460 -0.082 0.000 1.140 207 W HN 0.222 nan 8.180 nan 0.000 0.523 208 K N 0.077 120.437 120.400 -0.066 0.000 2.148 208 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 208 K C 1.902 178.404 176.600 -0.164 0.000 1.050 208 K CA 1.227 57.394 56.287 -0.199 0.000 0.942 208 K CB -0.196 32.241 32.500 -0.104 0.000 0.724 208 K HN -0.111 nan 8.250 nan 0.000 0.446 209 K N 1.516 121.871 120.400 -0.074 0.000 2.031 209 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 209 K C 2.009 178.570 176.600 -0.065 0.000 1.049 209 K CA 1.146 57.404 56.287 -0.048 0.000 0.939 209 K CB -0.077 32.422 32.500 -0.002 0.000 0.717 209 K HN -0.036 nan 8.250 nan 0.000 0.438 210 R N -0.050 120.418 120.500 -0.054 0.000 2.105 210 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 210 R C 1.572 177.779 176.300 -0.155 0.000 1.135 210 R CA 1.385 57.456 56.100 -0.050 0.000 0.967 210 R CB -0.307 30.022 30.300 0.049 0.000 0.861 210 R HN 0.105 nan 8.270 nan 0.000 0.442 211 L N 1.670 122.686 121.223 -0.345 0.000 2.362 211 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 211 L C 1.812 178.541 176.870 -0.235 0.000 1.134 211 L CA 1.560 56.132 54.840 -0.447 0.000 0.807 211 L CB -0.681 40.945 42.059 -0.721 0.000 0.927 211 L HN 0.273 nan 8.230 nan 0.000 0.447 212 E N -0.401 119.720 120.200 -0.132 0.000 2.204 212 E HA -0.144 4.205 4.350 -0.000 0.000 0.195 212 E C 0.769 177.406 176.600 0.061 0.000 0.990 212 E CA 0.973 57.360 56.400 -0.022 0.000 0.821 212 E CB 0.071 29.762 29.700 -0.016 0.000 0.750 212 E HN 0.576 nan 8.360 nan 0.000 0.477 213 N N -0.221 118.509 118.700 0.050 0.000 2.143 213 N HA 0.031 4.770 4.740 -0.000 0.000 0.229 213 N C 1.204 176.795 175.510 0.135 0.000 1.294 213 N CA -0.015 53.099 53.050 0.107 0.000 0.883 213 N CB 0.568 39.098 38.487 0.070 0.000 1.148 213 N HN 0.041 nan 8.380 nan 0.000 0.511 214 I N 1.056 121.682 120.570 0.093 0.000 2.181 214 I HA -0.241 3.929 4.170 -0.000 0.000 0.247 214 I C 2.041 178.287 176.117 0.216 0.000 1.081 214 I CA 1.556 62.908 61.300 0.087 0.000 1.340 214 I CB -0.100 37.867 38.000 -0.054 0.000 1.036 214 I HN 0.367 nan 8.210 nan 0.000 0.417 215 W N 0.895 122.285 121.300 0.150 0.000 2.425 215 W HA -0.186 4.474 4.660 -0.000 0.000 0.277 215 W C 1.046 177.642 176.519 0.128 0.000 1.231 215 W CA 1.179 58.641 57.345 0.195 0.000 1.248 215 W CB -0.073 29.563 29.460 0.294 0.000 1.117 215 W HN 0.182 nan 8.180 nan 0.000 0.568 216 D N 0.747 121.235 120.400 0.146 0.000 2.325 216 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 216 D C 0.149 176.445 176.300 -0.007 0.000 1.096 216 D CA 0.528 54.550 54.000 0.035 0.000 0.844 216 D CB -0.076 40.784 40.800 0.100 0.000 0.925 216 D HN 0.285 nan 8.370 nan 0.000 0.513 217 E N 0.056 120.246 120.200 -0.017 0.000 2.342 217 E HA 0.213 4.563 4.350 -0.000 0.000 0.257 217 E C -0.079 176.501 176.600 -0.033 0.000 1.150 217 E CA 0.034 56.430 56.400 -0.007 0.000 0.926 217 E CB 0.994 30.704 29.700 0.018 0.000 1.074 217 E HN -0.156 nan 8.360 nan 0.000 0.449 218 T N 2.846 117.396 114.554 -0.008 0.000 2.795 218 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 218 T C -2.298 172.409 174.700 0.012 0.000 0.980 218 T CA -1.487 60.611 62.100 -0.003 0.000 1.012 218 T CB 1.260 70.132 68.868 0.007 0.000 0.936 218 T HN 0.229 nan 8.240 nan 0.000 0.457 219 P HA 0.304 nan 4.420 nan 0.000 0.274 219 P C -0.083 177.236 177.300 0.031 0.000 1.256 219 P CA -0.685 62.442 63.100 0.045 0.000 0.795 219 P CB 0.518 32.264 31.700 0.076 0.000 1.038 220 L N 0.236 121.461 121.223 0.004 0.000 2.479 220 L HA 0.095 4.435 4.340 -0.000 0.000 0.270 220 L C 0.424 177.176 176.870 -0.197 0.000 1.236 220 L CA -0.074 54.697 54.840 -0.113 0.000 0.823 220 L CB -0.167 41.764 42.059 -0.214 0.000 1.098 220 L HN 0.387 nan 8.230 nan 0.000 0.500 221 Y N 1.051 121.127 120.300 -0.373 0.000 2.328 221 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 221 Y C -0.987 174.625 175.900 -0.481 0.000 1.008 221 Y CA -0.605 57.326 58.100 -0.281 0.000 1.129 221 Y CB 0.728 39.115 38.460 -0.120 0.000 1.185 221 Y HN 0.167 nan 8.280 nan 0.000 0.476 222 F N 4.222 123.760 119.950 -0.687 0.000 2.520 222 F HA 0.647 5.174 4.527 -0.000 0.000 0.322 222 F C 0.190 175.562 175.800 -0.714 0.000 1.103 222 F CA -1.175 56.531 58.000 -0.491 0.000 0.926 222 F CB 1.552 40.258 39.000 -0.490 0.000 1.154 222 F HN 0.687 nan 8.300 nan 0.000 0.453 223 A N 4.767 127.566 122.820 -0.036 0.000 2.537 223 A HA 0.382 4.702 4.320 -0.000 0.000 0.260 223 A C -2.328 175.381 177.584 0.208 0.000 1.082 223 A CA -0.956 51.155 52.037 0.123 0.000 0.765 223 A CB -0.845 18.364 19.000 0.349 0.000 1.019 223 A HN 0.434 nan 8.150 nan 0.000 0.507 224 P HA 0.058 nan 4.420 nan 0.000 0.269 224 P C 1.000 178.480 177.300 0.300 0.000 1.217 224 P CA 0.289 63.508 63.100 0.198 0.000 0.783 224 P CB 0.626 32.423 31.700 0.163 0.000 0.898 225 S N -0.633 115.205 115.700 0.229 0.000 2.461 225 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 225 S C 1.820 176.613 174.600 0.322 0.000 1.005 225 S CA 0.913 59.267 58.200 0.257 0.000 0.942 225 S CB -1.325 61.950 63.200 0.126 0.000 0.776 225 S HN 0.537 nan 8.310 nan 0.000 0.514 226 S N 2.001 117.825 115.700 0.207 0.000 2.440 226 S HA -0.015 4.455 4.470 -0.000 0.000 0.238 226 S C 1.479 176.145 174.600 0.110 0.000 1.010 226 S CA 0.668 58.951 58.200 0.139 0.000 0.972 226 S CB -0.725 62.534 63.200 0.098 0.000 0.774 226 S HN 0.345 nan 8.310 nan 0.000 0.501 227 L N 0.269 121.563 121.223 0.118 0.000 2.622 227 L HA 0.431 4.771 4.340 -0.000 0.000 0.233 227 L C -0.201 176.462 176.870 -0.345 0.000 1.156 227 L CA 0.657 55.413 54.840 -0.140 0.000 0.866 227 L CB -1.080 40.798 42.059 -0.302 0.000 0.980 227 L HN 0.300 nan 8.230 nan 0.000 0.448 228 F N -1.582 118.371 119.950 0.005 0.000 2.546 228 F HA 0.333 4.860 4.527 -0.000 0.000 0.320 228 F C 0.425 176.229 175.800 0.006 0.000 1.076 228 F CA -1.227 56.780 58.000 0.012 0.000 0.928 228 F CB 1.256 40.285 39.000 0.048 0.000 1.189 228 F HN -0.248 nan 8.300 nan 0.000 0.465 229 D N 3.718 124.209 120.400 0.152 0.000 2.441 229 D HA 0.215 4.854 4.640 -0.000 0.000 0.221 229 D C -0.070 176.187 176.300 -0.072 0.000 1.156 229 D CA 0.099 54.116 54.000 0.029 0.000 0.896 229 D CB 0.941 41.730 40.800 -0.019 0.000 1.028 229 D HN 0.377 nan 8.370 nan 0.000 0.509 230 L N 3.873 125.051 121.223 -0.075 0.000 2.437 230 L HA 0.100 4.439 4.340 -0.000 0.000 0.243 230 L C -0.154 176.379 176.870 -0.562 0.000 1.346 230 L CA -0.200 54.515 54.840 -0.208 0.000 1.233 230 L CB -1.014 41.096 42.059 0.085 0.000 1.436 230 L HN 0.292 nan 8.230 nan 0.000 0.416 231 N N -1.658 116.400 118.700 -1.068 0.000 2.961 231 N HA 0.196 4.936 4.740 -0.000 0.000 0.245 231 N C -0.109 174.976 175.510 -0.709 0.000 1.404 231 N CA -0.870 51.703 53.050 -0.796 0.000 0.880 231 N CB 0.389 38.731 38.487 -0.240 0.000 1.461 231 N HN -0.155 nan 8.380 nan 0.000 0.510 232 F N 0.016 119.803 119.950 -0.273 0.000 2.407 232 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 232 F C 2.201 177.993 175.800 -0.014 0.000 1.097 232 F CA 0.798 58.813 58.000 0.027 0.000 1.422 232 F CB 0.142 39.217 39.000 0.125 0.000 1.067 232 F HN 0.554 nan 8.300 nan 0.000 0.539 233 Q N -0.090 119.771 119.800 0.101 0.000 2.020 233 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 233 Q C 2.307 178.318 176.000 0.018 0.000 0.982 233 Q CA 1.817 57.653 55.803 0.056 0.000 0.838 233 Q CB -0.431 28.317 28.738 0.017 0.000 0.899 233 Q HN 0.368 nan 8.270 nan 0.000 0.423 234 A N -0.271 122.523 122.820 -0.043 0.000 2.238 234 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 234 A C 1.454 179.026 177.584 -0.020 0.000 1.177 234 A CA 0.668 52.681 52.037 -0.040 0.000 0.804 234 A CB -0.549 18.411 19.000 -0.067 0.000 0.823 234 A HN 0.484 nan 8.150 nan 0.000 0.482 235 G N -1.626 107.158 108.800 -0.026 0.000 2.225 235 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 235 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 235 G C 0.381 175.392 174.900 0.185 0.000 1.024 235 G CA 0.094 45.224 45.100 0.049 0.000 0.784 235 G HN 0.975 nan 8.290 nan 0.000 0.507 236 F N -2.983 116.961 119.950 -0.010 0.000 3.093 236 F HA -0.224 4.303 4.527 -0.000 0.000 0.287 236 F C 1.296 177.194 175.800 0.163 0.000 0.882 236 F CA 1.004 59.036 58.000 0.053 0.000 1.063 236 F CB -1.740 37.247 39.000 -0.022 0.000 1.097 236 F HN 0.409 nan 8.300 nan 0.000 0.604 237 L N -0.295 121.067 121.223 0.232 0.000 2.439 237 L HA 0.394 4.734 4.340 -0.000 0.000 0.259 237 L C 1.018 177.986 176.870 0.164 0.000 1.129 237 L CA -0.960 54.012 54.840 0.220 0.000 0.803 237 L CB 0.658 42.779 42.059 0.102 0.000 1.161 237 L HN 0.059 nan 8.230 nan 0.000 0.462 238 M N 1.463 121.049 119.600 -0.024 0.000 2.260 238 M HA 0.023 4.503 4.480 -0.000 0.000 0.348 238 M C 0.044 176.222 176.300 -0.203 0.000 1.342 238 M CA 0.363 55.421 55.300 -0.403 0.000 1.040 238 M CB 0.217 32.533 32.600 -0.474 0.000 1.810 238 M HN 0.377 nan 8.290 nan 0.000 0.453 239 K N 2.965 123.240 120.400 -0.209 0.000 2.485 239 K HA -0.090 4.230 4.320 -0.000 0.000 0.277 239 K C 0.844 177.386 176.600 -0.097 0.000 0.990 239 K CA 0.109 56.330 56.287 -0.111 0.000 0.994 239 K CB 0.469 32.914 32.500 -0.092 0.000 0.906 239 K HN 0.575 nan 8.250 nan 0.000 0.488 240 K N 2.543 122.906 120.400 -0.061 0.000 2.113 240 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 240 K C 1.681 178.251 176.600 -0.051 0.000 1.047 240 K CA 1.878 58.135 56.287 -0.049 0.000 0.928 240 K CB 0.170 32.651 32.500 -0.032 0.000 0.716 240 K HN 0.660 nan 8.250 nan 0.000 0.446 241 E N 0.385 120.556 120.200 -0.049 0.000 2.427 241 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 241 E C 1.637 178.204 176.600 -0.054 0.000 1.028 241 E CA 0.583 56.957 56.400 -0.042 0.000 0.864 241 E CB 0.125 29.806 29.700 -0.031 0.000 0.813 241 E HN 0.162 nan 8.360 nan 0.000 0.514 242 V N 1.306 121.171 119.914 -0.081 0.000 2.599 242 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 242 V C 2.482 178.515 176.094 -0.102 0.000 1.046 242 V CA 1.395 63.633 62.300 -0.104 0.000 1.065 242 V CB -0.224 31.495 31.823 -0.173 0.000 0.703 242 V HN 0.196 nan 8.190 nan 0.000 0.464 243 Q N -0.401 119.337 119.800 -0.103 0.000 2.046 243 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 243 Q C 2.008 177.976 176.000 -0.054 0.000 0.975 243 Q CA 1.678 57.431 55.803 -0.083 0.000 0.836 243 Q CB -0.249 28.445 28.738 -0.074 0.000 0.896 243 Q HN 0.579 nan 8.270 nan 0.000 0.428 244 D N 1.182 121.555 120.400 -0.046 0.000 2.103 244 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 244 D C 1.713 177.996 176.300 -0.029 0.000 0.997 244 D CA 1.217 55.197 54.000 -0.032 0.000 0.833 244 D CB -0.187 40.597 40.800 -0.027 0.000 0.961 244 D HN 0.283 nan 8.370 nan 0.000 0.447 245 E N 0.258 120.440 120.200 -0.030 0.000 2.208 245 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 245 E C 1.784 178.372 176.600 -0.020 0.000 1.014 245 E CA 0.858 57.244 56.400 -0.023 0.000 0.819 245 E CB 0.042 29.727 29.700 -0.025 0.000 0.735 245 E HN 0.347 nan 8.360 nan 0.000 0.469 246 E N 0.182 120.366 120.200 -0.027 0.000 2.318 246 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 246 E C 1.746 178.337 176.600 -0.015 0.000 0.998 246 E CA 0.087 56.477 56.400 -0.018 0.000 0.859 246 E CB 0.107 29.790 29.700 -0.028 0.000 0.812 246 E HN 0.040 nan 8.360 nan 0.000 0.492 247 K N 1.714 122.102 120.400 -0.020 0.000 2.097 247 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 247 K C 1.160 177.750 176.600 -0.016 0.000 1.052 247 K CA 1.728 58.004 56.287 -0.019 0.000 0.932 247 K CB -0.470 32.019 32.500 -0.019 0.000 0.716 247 K HN 0.243 nan 8.250 nan 0.000 0.455 248 N N 0.070 118.763 118.700 -0.012 0.000 2.328 248 N HA 0.064 4.804 4.740 -0.000 0.000 0.247 248 N C -0.579 174.929 175.510 -0.003 0.000 1.165 248 N CA -0.170 52.873 53.050 -0.011 0.000 0.873 248 N CB 0.395 38.876 38.487 -0.010 0.000 1.125 248 N HN -0.069 nan 8.380 nan 0.000 0.513 249 K N 0.343 120.745 120.400 0.004 0.000 2.174 249 K HA 0.131 4.450 4.320 -0.000 0.000 0.275 249 K C 0.755 177.359 176.600 0.008 0.000 1.015 249 K CA -0.539 55.765 56.287 0.028 0.000 0.933 249 K CB 1.708 34.237 32.500 0.048 0.000 1.025 249 K HN -0.063 nan 8.250 nan 0.000 0.463 250 K N 2.126 122.533 120.400 0.013 0.000 2.103 250 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 250 K C -0.273 176.124 176.600 -0.338 0.000 1.052 250 K CA 1.420 57.596 56.287 -0.184 0.000 0.945 250 K CB 0.130 32.490 32.500 -0.233 0.000 0.722 250 K HN 0.410 nan 8.250 nan 0.000 0.443 251 F N -0.239 119.710 119.950 -0.003 0.000 2.507 251 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 251 F C 1.244 177.053 175.800 0.016 0.000 1.068 251 F CA -0.989 57.014 58.000 0.006 0.000 0.965 251 F CB 1.351 40.348 39.000 -0.004 0.000 1.192 251 F HN 0.015 nan 8.300 nan 0.000 0.476 252 G N 0.935 109.868 108.800 0.223 0.000 2.631 252 G HA2 0.171 4.131 3.960 -0.000 0.000 0.271 252 G HA3 0.171 4.131 3.960 -0.000 0.000 0.271 252 G C 0.669 175.671 174.900 0.170 0.000 1.302 252 G CA -0.494 44.705 45.100 0.165 0.000 1.002 252 G HN 0.510 nan 8.290 nan 0.000 0.519 253 L N -0.332 121.003 121.223 0.186 0.000 2.127 253 L HA 0.170 4.510 4.340 -0.000 0.000 0.203 253 L C 1.718 178.771 176.870 0.304 0.000 1.080 253 L CA 1.777 56.774 54.840 0.261 0.000 0.768 253 L CB -1.600 40.664 42.059 0.342 0.000 0.924 253 L HN 0.767 nan 8.230 nan 0.000 0.444 254 S N -3.277 112.556 115.700 0.221 0.000 2.703 254 S HA 0.357 4.827 4.470 -0.000 0.000 0.273 254 S C 0.644 175.173 174.600 -0.117 0.000 1.178 254 S CA -0.269 57.994 58.200 0.105 0.000 0.838 254 S CB 1.464 64.776 63.200 0.186 0.000 1.178 254 S HN -0.242 nan 8.310 nan 0.000 0.494 255 V N 1.338 121.044 119.914 -0.346 0.000 2.295 255 V HA 0.036 4.156 4.120 -0.000 0.000 0.246 255 V C 2.700 178.336 176.094 -0.764 0.000 1.049 255 V CA 2.654 64.669 62.300 -0.475 0.000 1.024 255 V CB -1.503 30.089 31.823 -0.385 0.000 0.648 255 V HN 1.029 nan 8.190 nan 0.000 0.447 256 G N -0.960 106.814 108.800 -1.711 0.000 2.394 256 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 256 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 256 G C 0.894 175.521 174.900 -0.456 0.000 1.165 256 G CA 0.225 44.576 45.100 -1.248 0.000 0.784 256 G HN 0.598 nan 8.290 nan 0.000 0.535 257 H N 0.640 119.599 119.070 -0.185 0.000 2.768 257 H HA 0.188 4.744 4.556 -0.000 0.000 0.219 257 H C 1.163 176.479 175.328 -0.020 0.000 1.898 257 H CA 0.232 56.270 56.048 -0.016 0.000 1.313 257 H CB -0.391 29.453 29.762 0.138 0.000 1.701 257 H HN 0.773 nan 8.280 nan 0.000 0.534 258 H N -1.105 117.972 119.070 0.011 0.000 2.562 258 H HA 0.136 4.691 4.556 -0.000 0.000 0.267 258 H C 1.203 176.550 175.328 0.032 0.000 0.959 258 H CA -0.036 56.016 56.048 0.007 0.000 1.204 258 H CB 0.194 29.925 29.762 -0.051 0.000 1.430 258 H HN 0.235 nan 8.280 nan 0.000 0.545 259 L N 0.230 121.209 121.223 -0.406 0.000 4.137 259 L HA -0.277 4.063 4.340 -0.000 0.000 0.421 259 L C 1.417 178.183 176.870 -0.174 0.000 1.162 259 L CA 0.732 55.427 54.840 -0.242 0.000 0.978 259 L CB -2.005 40.009 42.059 -0.076 0.000 1.957 259 L HN 0.841 nan 8.230 nan 0.000 0.978 260 G N -1.149 107.541 108.800 -0.182 0.000 2.143 260 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 260 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 260 G C 0.363 175.334 174.900 0.118 0.000 0.991 260 G CA 0.951 46.117 45.100 0.110 0.000 0.689 260 G HN 0.514 nan 8.290 nan 0.000 0.522 261 K N -0.429 120.048 120.400 0.129 0.000 2.401 261 K HA 0.676 4.996 4.320 -0.000 0.000 0.255 261 K C 0.391 177.023 176.600 0.054 0.000 1.062 261 K CA -0.546 55.767 56.287 0.043 0.000 0.999 261 K CB 0.682 33.179 32.500 -0.005 0.000 1.415 261 K HN 0.057 nan 8.250 nan 0.000 0.576 262 S N 1.003 116.674 115.700 -0.049 0.000 2.528 262 S HA 0.230 4.700 4.470 -0.000 0.000 0.277 262 S C 0.150 174.858 174.600 0.180 0.000 1.297 262 S CA -0.492 57.697 58.200 -0.019 0.000 1.052 262 S CB -0.027 63.026 63.200 -0.246 0.000 0.917 262 S HN 0.247 nan 8.310 nan 0.000 0.492 263 I N 5.254 125.917 120.570 0.155 0.000 2.533 263 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 263 I C -2.010 174.247 176.117 0.233 0.000 1.109 263 I CA -1.992 59.399 61.300 0.153 0.000 1.412 263 I CB 0.249 38.267 38.000 0.030 0.000 1.396 263 I HN 0.334 nan 8.210 nan 0.000 0.543 264 P HA -0.011 nan 4.420 nan 0.000 0.260 264 P C -0.362 176.908 177.300 -0.049 0.000 1.185 264 P CA -0.021 63.050 63.100 -0.047 0.000 0.763 264 P CB -0.053 31.598 31.700 -0.083 0.000 0.776 265 T N 3.652 118.156 114.554 -0.084 0.000 2.867 265 T HA -0.106 4.244 4.350 -0.000 0.000 0.290 265 T C 0.515 175.197 174.700 -0.030 0.000 1.025 265 T CA 0.377 62.456 62.100 -0.035 0.000 1.146 265 T CB -0.483 68.355 68.868 -0.050 0.000 1.024 265 T HN 0.536 nan 8.240 nan 0.000 0.519 266 D N 1.476 121.879 120.400 0.005 0.000 2.692 266 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 266 D C 1.031 177.335 176.300 0.007 0.000 1.172 266 D CA 0.786 54.796 54.000 0.018 0.000 0.636 266 D CB -1.180 39.629 40.800 0.016 0.000 1.028 266 D HN 0.816 nan 8.370 nan 0.000 0.419 267 N N -0.002 118.704 118.700 0.011 0.000 2.188 267 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 267 N C 1.414 176.927 175.510 0.005 0.000 1.018 267 N CA 1.181 54.235 53.050 0.007 0.000 0.858 267 N CB 0.212 38.715 38.487 0.026 0.000 0.989 267 N HN 0.093 nan 8.380 nan 0.000 0.426 268 Q N -0.652 119.183 119.800 0.059 0.000 2.392 268 Q HA 0.231 4.571 4.340 -0.000 0.000 0.203 268 Q C 1.373 177.412 176.000 0.066 0.000 0.917 268 Q CA 0.273 56.131 55.803 0.093 0.000 0.939 268 Q CB 0.622 29.485 28.738 0.209 0.000 1.063 268 Q HN 0.555 nan 8.270 nan 0.000 0.516 269 I N -0.643 119.956 120.570 0.049 0.000 3.136 269 I HA 0.015 4.185 4.170 -0.000 0.000 0.262 269 I C 0.344 176.477 176.117 0.027 0.000 1.132 269 I CA 0.333 61.658 61.300 0.043 0.000 1.450 269 I CB 0.411 38.445 38.000 0.057 0.000 1.315 269 I HN -0.213 nan 8.210 nan 0.000 0.460 270 K N 2.099 122.508 120.400 0.016 0.000 2.159 270 K HA 0.580 4.900 4.320 -0.000 0.000 0.266 270 K C -0.320 176.276 176.600 -0.007 0.000 0.975 270 K CA -0.402 55.889 56.287 0.007 0.000 0.865 270 K CB 1.709 34.210 32.500 0.002 0.000 1.087 270 K HN 0.061 nan 8.250 nan 0.000 0.446 271 A N 0.000 122.819 122.820 -0.002 0.000 2.254 271 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 271 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 271 A CB 0.000 19.004 19.000 0.007 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486