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 1k0w_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAN YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 2.691 123.906 121.223 -0.013 0.000 2.511 2 L HA 0.151 4.491 4.340 -0.000 0.000 0.239 2 L C 0.638 177.507 176.870 -0.003 0.000 1.400 2 L CA -0.159 54.676 54.840 -0.007 0.000 1.226 2 L CB -0.495 41.558 42.059 -0.009 0.000 1.475 2 L HN 0.412 nan 8.230 nan 0.000 0.428 3 E N 0.044 120.243 120.200 -0.002 0.000 2.058 3 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 3 E C 1.805 178.408 176.600 0.006 0.000 0.997 3 E CA 1.366 57.767 56.400 0.001 0.000 0.801 3 E CB 0.014 29.715 29.700 0.001 0.000 0.746 3 E HN 0.499 nan 8.360 nan 0.000 0.450 4 D N 0.018 120.422 120.400 0.007 0.000 2.183 4 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 4 D C 1.966 178.276 176.300 0.016 0.000 0.969 4 D CA 0.495 54.502 54.000 0.011 0.000 0.842 4 D CB 0.097 40.904 40.800 0.010 0.000 0.957 4 D HN 0.175 nan 8.370 nan 0.000 0.484 5 L N 0.715 121.947 121.223 0.016 0.000 2.093 5 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 5 L C 2.343 179.230 176.870 0.028 0.000 1.085 5 L CA 1.101 55.955 54.840 0.024 0.000 0.755 5 L CB -0.089 41.983 42.059 0.020 0.000 0.904 5 L HN -0.100 nan 8.230 nan 0.000 0.435 6 K N -0.852 119.559 120.400 0.018 0.000 2.148 6 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 6 K C 2.223 178.837 176.600 0.025 0.000 1.050 6 K CA 0.562 56.860 56.287 0.019 0.000 0.942 6 K CB -0.114 32.391 32.500 0.007 0.000 0.724 6 K HN 0.108 nan 8.250 nan 0.000 0.446 7 R N 1.836 122.349 120.500 0.021 0.000 2.073 7 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 7 R C 1.988 178.304 176.300 0.027 0.000 1.134 7 R CA 1.685 57.798 56.100 0.021 0.000 0.952 7 R CB -0.350 29.959 30.300 0.016 0.000 0.850 7 R HN 0.371 nan 8.270 nan 0.000 0.433 8 Q N -0.520 119.298 119.800 0.030 0.000 2.046 8 Q HA -0.086 4.253 4.340 -0.000 0.000 0.200 8 Q C 2.159 178.188 176.000 0.048 0.000 0.975 8 Q CA 1.639 57.463 55.803 0.035 0.000 0.836 8 Q CB -0.086 28.674 28.738 0.037 0.000 0.896 8 Q HN 0.111 nan 8.270 nan 0.000 0.428 9 V N 1.753 121.703 119.914 0.060 0.000 2.295 9 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 9 V C 2.217 178.357 176.094 0.077 0.000 1.049 9 V CA 1.356 63.705 62.300 0.082 0.000 1.024 9 V CB -0.709 31.167 31.823 0.088 0.000 0.648 9 V HN 0.446 nan 8.190 nan 0.000 0.447 10 L N 0.574 121.833 121.223 0.060 0.000 2.042 10 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 10 L C 2.444 179.349 176.870 0.060 0.000 1.076 10 L CA 2.243 57.120 54.840 0.061 0.000 0.749 10 L CB -0.916 41.169 42.059 0.043 0.000 0.893 10 L HN 0.478 nan 8.230 nan 0.000 0.432 11 E N -0.178 120.047 120.200 0.041 0.000 2.106 11 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 11 E C 2.180 178.789 176.600 0.015 0.000 0.984 11 E CA 1.092 57.505 56.400 0.022 0.000 0.806 11 E CB -0.067 29.642 29.700 0.015 0.000 0.750 11 E HN 0.658 nan 8.360 nan 0.000 0.458 12 A N 1.738 124.580 122.820 0.036 0.000 1.930 12 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 12 A C 1.898 179.509 177.584 0.045 0.000 1.175 12 A CA 1.142 53.203 52.037 0.040 0.000 0.627 12 A CB -0.335 18.709 19.000 0.073 0.000 0.815 12 A HN 0.143 nan 8.150 nan 0.000 0.443 13 N N -0.234 118.519 118.700 0.088 0.000 2.142 13 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 13 N C 1.445 176.984 175.510 0.047 0.000 1.023 13 N CA 1.222 54.362 53.050 0.151 0.000 0.852 13 N CB -0.281 38.356 38.487 0.250 0.000 0.998 13 N HN 0.289 nan 8.380 nan 0.000 0.424 14 L N 1.362 122.603 121.223 0.031 0.000 2.201 14 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 14 L C 2.303 179.048 176.870 -0.208 0.000 1.105 14 L CA 0.891 55.693 54.840 -0.063 0.000 0.775 14 L CB -0.942 41.115 42.059 -0.005 0.000 0.913 14 L HN 0.077 nan 8.230 nan 0.000 0.440 15 A N -1.369 121.338 122.820 -0.187 0.000 2.121 15 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 15 A C 2.154 179.518 177.584 -0.367 0.000 1.154 15 A CA 0.907 52.749 52.037 -0.325 0.000 0.679 15 A CB -0.456 18.394 19.000 -0.250 0.000 0.795 15 A HN 0.265 nan 8.150 nan 0.000 0.458 16 L N 0.476 121.535 121.223 -0.273 0.000 1.961 16 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 16 L C -0.220 176.487 176.870 -0.272 0.000 1.072 16 L CA 2.593 57.294 54.840 -0.231 0.000 0.749 16 L CB -1.353 40.560 42.059 -0.242 0.000 0.889 16 L HN 0.238 nan 8.230 nan 0.000 0.432 17 P HA -0.182 nan 4.420 nan 0.000 0.218 17 P C 1.426 178.616 177.300 -0.183 0.000 1.149 17 P CA 1.254 64.169 63.100 -0.308 0.000 0.817 17 P CB 0.151 31.613 31.700 -0.397 0.000 0.785 18 K N -0.252 120.013 120.400 -0.225 0.000 2.103 18 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 18 K C 1.938 178.507 176.600 -0.052 0.000 1.048 18 K CA 1.462 57.647 56.287 -0.171 0.000 0.930 18 K CB -0.998 31.339 32.500 -0.271 0.000 0.716 18 K HN 0.405 nan 8.250 nan 0.000 0.444 19 H N -0.255 118.780 119.070 -0.060 0.000 2.526 19 H HA 0.176 4.732 4.556 -0.000 0.000 0.274 19 H C -0.344 174.963 175.328 -0.035 0.000 0.999 19 H CA -0.270 55.755 56.048 -0.039 0.000 1.157 19 H CB 0.227 29.975 29.762 -0.023 0.000 1.407 19 H HN 0.192 nan 8.280 nan 0.000 0.568 20 N N 0.555 119.290 118.700 0.060 0.000 2.754 20 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 20 N C 0.396 175.939 175.510 0.055 0.000 1.093 20 N CA 0.457 53.528 53.050 0.035 0.000 0.699 20 N CB -1.451 37.059 38.487 0.038 0.000 1.016 20 N HN 0.477 nan 8.380 nan 0.000 0.552 21 L N -1.083 120.170 121.223 0.051 0.000 2.585 21 L HA 0.276 4.616 4.340 -0.000 0.000 0.226 21 L C 0.936 177.848 176.870 0.070 0.000 1.113 21 L CA 0.233 55.111 54.840 0.062 0.000 0.876 21 L CB 0.490 42.584 42.059 0.059 0.000 1.072 21 L HN 0.135 nan 8.230 nan 0.000 0.468 22 V N -1.601 118.340 119.914 0.045 0.000 3.232 22 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 22 V C -1.083 175.014 176.094 0.006 0.000 1.311 22 V CA -0.252 62.104 62.300 0.093 0.000 1.061 22 V CB 2.704 34.577 31.823 0.083 0.000 1.085 22 V HN 0.025 nan 8.190 nan 0.000 0.447 23 T N 3.336 117.843 114.554 -0.078 0.000 2.901 23 T HA 0.721 5.071 4.350 -0.000 0.000 0.293 23 T C 0.038 174.360 174.700 -0.630 0.000 1.084 23 T CA 0.116 61.991 62.100 -0.375 0.000 1.008 23 T CB 1.593 70.122 68.868 -0.565 0.000 1.170 23 T HN 0.963 nan 8.240 nan 0.000 0.509 24 L N -0.008 120.919 121.223 -0.493 0.000 6.032 24 L HA -0.327 4.013 4.340 -0.000 0.000 0.053 24 L C 1.890 178.648 176.870 -0.188 0.000 2.286 24 L CA 1.861 56.453 54.840 -0.413 0.000 1.682 24 L CB -1.694 39.950 42.059 -0.692 0.000 2.737 24 L HN 0.938 nan 8.230 nan 0.000 0.986 25 T N -3.777 110.657 114.554 -0.199 0.000 3.092 25 T HA 0.183 4.532 4.350 -0.000 0.000 0.258 25 T C 0.160 174.950 174.700 0.149 0.000 1.031 25 T CA -0.562 61.505 62.100 -0.056 0.000 0.925 25 T CB -0.120 68.690 68.868 -0.098 0.000 1.036 25 T HN 0.284 nan 8.240 nan 0.000 0.544 26 W N 2.207 123.547 121.300 0.068 0.000 2.089 26 W HA 0.495 5.155 4.660 -0.000 0.000 0.355 26 W C 1.269 177.814 176.519 0.042 0.000 1.305 26 W CA 0.637 57.970 57.345 -0.019 0.000 1.281 26 W CB -0.941 28.454 29.460 -0.108 0.000 1.183 26 W HN 0.719 nan 8.180 nan 0.000 0.604 27 G N 1.809 110.701 108.800 0.153 0.000 2.733 27 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 27 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 27 G C -0.955 174.069 174.900 0.206 0.000 1.373 27 G CA -0.434 44.722 45.100 0.094 0.000 0.838 27 G HN 1.332 nan 8.290 nan 0.000 0.588 28 N N -2.155 116.668 118.700 0.204 0.000 2.815 28 N HA 0.649 5.389 4.740 -0.000 0.000 0.253 28 N C -1.088 174.596 175.510 0.290 0.000 1.202 28 N CA -0.487 52.711 53.050 0.246 0.000 0.925 28 N CB 1.854 40.480 38.487 0.231 0.000 1.622 28 N HN 1.052 nan 8.380 nan 0.000 0.497 29 V N -0.176 119.891 119.914 0.255 0.000 2.876 29 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 29 V C -0.434 175.822 176.094 0.269 0.000 1.085 29 V CA -0.588 61.886 62.300 0.289 0.000 0.945 29 V CB 1.621 33.572 31.823 0.213 0.000 1.017 29 V HN 1.087 nan 8.190 nan 0.000 0.428 30 S N 1.502 117.422 115.700 0.367 0.000 2.618 30 S HA 0.991 5.461 4.470 -0.000 0.000 0.277 30 S C -0.794 174.059 174.600 0.422 0.000 1.138 30 S CA -0.292 58.146 58.200 0.397 0.000 0.844 30 S CB 2.311 65.852 63.200 0.568 0.000 1.127 30 S HN 1.833 nan 8.310 nan 0.000 0.474 31 A N 0.592 123.633 122.820 0.369 0.000 2.486 31 A HA 0.834 5.154 4.320 -0.000 0.000 0.300 31 A C -0.865 176.815 177.584 0.161 0.000 1.048 31 A CA -0.762 51.441 52.037 0.278 0.000 0.696 31 A CB 1.582 20.685 19.000 0.172 0.000 1.278 31 A HN 1.453 nan 8.150 nan 0.000 0.405 32 V N 0.670 120.581 119.914 -0.005 0.000 2.966 32 V HA 0.732 4.852 4.120 -0.000 0.000 0.317 32 V C -1.118 174.936 176.094 -0.065 0.000 1.070 32 V CA -0.351 61.829 62.300 -0.200 0.000 1.008 32 V CB 1.928 33.332 31.823 -0.697 0.000 1.070 32 V HN 0.948 nan 8.190 nan 0.000 0.457 33 D N 2.650 123.014 120.400 -0.060 0.000 2.378 33 D HA 0.351 4.990 4.640 -0.000 0.000 0.265 33 D C 0.968 177.251 176.300 -0.028 0.000 1.229 33 D CA -0.502 53.483 54.000 -0.024 0.000 0.914 33 D CB 0.869 41.663 40.800 -0.010 0.000 1.140 33 D HN 0.410 nan 8.370 nan 0.000 0.516 34 R N 1.629 122.112 120.500 -0.027 0.000 2.103 34 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 34 R C 1.661 177.958 176.300 -0.005 0.000 1.142 34 R CA 1.122 57.212 56.100 -0.017 0.000 0.960 34 R CB -0.433 29.865 30.300 -0.003 0.000 0.858 34 R HN 0.630 nan 8.270 nan 0.000 0.439 35 E N 0.484 120.683 120.200 -0.001 0.000 2.049 35 E HA -0.201 4.148 4.350 -0.000 0.000 0.198 35 E C 1.657 178.257 176.600 0.000 0.000 1.007 35 E CA 1.204 57.605 56.400 0.001 0.000 0.809 35 E CB 0.081 29.783 29.700 0.002 0.000 0.749 35 E HN 0.036 nan 8.360 nan 0.000 0.450 36 R N -0.440 120.059 120.500 -0.002 0.000 2.313 36 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 36 R C 0.754 177.055 176.300 0.002 0.000 0.958 36 R CA 0.757 56.856 56.100 -0.003 0.000 1.047 36 R CB -0.184 30.111 30.300 -0.007 0.000 0.955 36 R HN 0.402 nan 8.270 nan 0.000 0.481 37 G N 1.290 110.093 108.800 0.004 0.000 2.366 37 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.299 37 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.299 37 G C -0.215 174.707 174.900 0.036 0.000 1.020 37 G CA 0.754 45.864 45.100 0.016 0.000 1.026 37 G HN 0.279 nan 8.290 nan 0.000 0.512 38 V N -0.036 119.896 119.914 0.030 0.000 3.216 38 V HA 0.918 5.038 4.120 -0.000 0.000 0.302 38 V C -1.073 175.072 176.094 0.084 0.000 1.286 38 V CA -0.681 61.650 62.300 0.052 0.000 1.048 38 V CB 2.192 33.999 31.823 -0.028 0.000 1.081 38 V HN 1.266 nan 8.190 nan 0.000 0.442 39 F N 2.251 122.126 119.950 -0.126 0.000 2.601 39 F HA 0.893 5.419 4.527 -0.000 0.000 0.309 39 F C -1.181 174.594 175.800 -0.041 0.000 1.089 39 F CA -1.218 56.692 58.000 -0.151 0.000 0.940 39 F CB 1.456 40.273 39.000 -0.304 0.000 1.273 39 F HN 0.230 nan 8.300 nan 0.000 0.450 40 V N 4.478 124.410 119.914 0.030 0.000 2.394 40 V HA 0.531 4.651 4.120 -0.000 0.000 0.282 40 V C -0.208 175.934 176.094 0.080 0.000 1.031 40 V CA -0.597 61.683 62.300 -0.033 0.000 0.881 40 V CB 1.303 33.129 31.823 0.006 0.000 0.982 40 V HN 0.892 nan 8.190 nan 0.000 0.451 41 I N 3.301 123.870 120.570 -0.003 0.000 2.934 41 I HA 0.491 4.661 4.170 -0.000 0.000 0.306 41 I C 0.183 176.310 176.117 0.017 0.000 1.110 41 I CA -0.984 60.347 61.300 0.053 0.000 1.019 41 I CB 1.941 39.965 38.000 0.040 0.000 1.227 41 I HN 0.635 nan 8.210 nan 0.000 0.434 42 K N 6.332 126.756 120.400 0.041 0.000 2.469 42 K HA 0.198 4.518 4.320 -0.000 0.000 0.274 42 K C -2.430 174.174 176.600 0.006 0.000 0.983 42 K CA -0.805 55.505 56.287 0.038 0.000 0.974 42 K CB 0.473 33.018 32.500 0.075 0.000 0.913 42 K HN 0.286 nan 8.250 nan 0.000 0.493 43 P HA 0.054 nan 4.420 nan 0.000 0.281 43 P C -1.049 176.240 177.300 -0.019 0.000 1.264 43 P CA -0.567 62.522 63.100 -0.019 0.000 0.824 43 P CB 1.480 33.163 31.700 -0.028 0.000 1.092 44 S N -0.504 115.192 115.700 -0.006 0.000 2.578 44 S HA 0.528 4.998 4.470 -0.000 0.000 0.283 44 S C 0.913 175.506 174.600 -0.011 0.000 1.195 44 S CA 0.446 58.650 58.200 0.006 0.000 1.050 44 S CB -0.711 62.508 63.200 0.032 0.000 1.012 44 S HN 0.878 nan 8.310 nan 0.000 0.511 45 G N 1.916 110.708 108.800 -0.014 0.000 2.246 45 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.273 45 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.273 45 G C -0.277 174.593 174.900 -0.050 0.000 1.055 45 G CA 0.300 45.388 45.100 -0.021 0.000 0.851 45 G HN 1.091 nan 8.290 nan 0.000 0.500 46 V N 0.440 120.298 119.914 -0.094 0.000 2.525 46 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 46 V C 0.007 175.979 176.094 -0.203 0.000 1.034 46 V CA -1.387 60.844 62.300 -0.114 0.000 0.863 46 V CB 1.837 33.601 31.823 -0.098 0.000 0.999 46 V HN 0.297 nan 8.190 nan 0.000 0.423 47 D N 2.236 122.544 120.400 -0.153 0.000 2.399 47 D HA 0.081 4.721 4.640 -0.000 0.000 0.241 47 D C 0.489 176.686 176.300 -0.171 0.000 1.133 47 D CA 0.234 54.132 54.000 -0.170 0.000 0.890 47 D CB 1.284 42.044 40.800 -0.066 0.000 1.201 47 D HN 0.543 nan 8.370 nan 0.000 0.432 48 Y N 0.523 120.810 120.300 -0.022 0.000 2.333 48 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 48 Y C 2.600 178.488 175.900 -0.020 0.000 1.144 48 Y CA 1.041 59.129 58.100 -0.020 0.000 1.228 48 Y CB -0.277 38.166 38.460 -0.028 0.000 0.985 48 Y HN 0.323 nan 8.280 nan 0.000 0.542 49 S N -1.263 114.504 115.700 0.111 0.000 2.561 49 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 49 S C 1.367 175.984 174.600 0.030 0.000 0.977 49 S CA 0.613 58.849 58.200 0.059 0.000 0.926 49 S CB -0.272 62.951 63.200 0.037 0.000 0.769 49 S HN 0.274 nan 8.310 nan 0.000 0.533 50 I N 0.184 120.764 120.570 0.016 0.000 4.312 50 I HA 0.372 4.542 4.170 -0.000 0.000 0.324 50 I C 0.916 177.034 176.117 0.001 0.000 1.298 50 I CA -0.150 61.151 61.300 0.002 0.000 1.231 50 I CB -0.894 37.098 38.000 -0.013 0.000 1.152 50 I HN 0.378 nan 8.210 nan 0.000 0.421 51 M N 2.492 122.094 119.600 0.003 0.000 2.248 51 M HA -0.008 4.472 4.480 -0.000 0.000 0.343 51 M C 0.264 176.575 176.300 0.018 0.000 1.243 51 M CA 0.985 56.288 55.300 0.005 0.000 1.025 51 M CB 0.244 32.856 32.600 0.021 0.000 1.759 51 M HN 0.381 nan 8.290 nan 0.000 0.452 52 T N 1.572 116.132 114.554 0.010 0.000 2.896 52 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 52 T C 0.622 175.329 174.700 0.011 0.000 1.108 52 T CA -0.521 61.586 62.100 0.012 0.000 1.004 52 T CB 1.571 70.442 68.868 0.005 0.000 1.159 52 T HN 0.690 nan 8.240 nan 0.000 0.499 53 A N 0.859 123.687 122.820 0.013 0.000 2.032 53 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 53 A C 1.752 179.338 177.584 0.004 0.000 1.165 53 A CA 2.228 54.272 52.037 0.012 0.000 0.645 53 A CB -1.237 17.769 19.000 0.011 0.000 0.807 53 A HN 0.934 nan 8.150 nan 0.000 0.453 54 D N -0.197 120.203 120.400 0.000 0.000 2.178 54 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 54 D C 1.215 177.510 176.300 -0.009 0.000 0.974 54 D CA 1.152 55.149 54.000 -0.005 0.000 0.841 54 D CB -0.120 40.677 40.800 -0.005 0.000 0.953 54 D HN 0.378 nan 8.370 nan 0.000 0.478 55 D N -0.306 120.089 120.400 -0.008 0.000 2.264 55 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 55 D C 0.605 176.896 176.300 -0.015 0.000 0.966 55 D CA 0.424 54.417 54.000 -0.013 0.000 0.864 55 D CB -0.051 40.741 40.800 -0.014 0.000 0.933 55 D HN 0.198 nan 8.370 nan 0.000 0.499 56 M N 0.805 120.400 119.600 -0.009 0.000 2.250 56 M HA 0.036 4.516 4.480 -0.000 0.000 0.337 56 M C 0.184 176.465 176.300 -0.033 0.000 1.161 56 M CA -0.023 55.270 55.300 -0.011 0.000 1.088 56 M CB 0.460 33.061 32.600 0.001 0.000 1.639 56 M HN -0.325 nan 8.290 nan 0.000 0.447 57 V N 3.414 123.296 119.914 -0.053 0.000 2.581 57 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 57 V C -0.113 175.892 176.094 -0.148 0.000 1.041 57 V CA -0.952 61.295 62.300 -0.087 0.000 0.907 57 V CB 2.074 33.844 31.823 -0.089 0.000 0.994 57 V HN 0.617 nan 8.190 nan 0.000 0.442 58 V N 5.035 124.858 119.914 -0.153 0.000 2.370 58 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 58 V C -0.178 175.750 176.094 -0.277 0.000 1.029 58 V CA -0.350 61.828 62.300 -0.205 0.000 0.870 58 V CB 1.466 33.215 31.823 -0.123 0.000 0.984 58 V HN 0.619 nan 8.190 nan 0.000 0.451 59 V N 3.525 123.135 119.914 -0.507 0.000 2.656 59 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 59 V C 0.296 176.172 176.094 -0.363 0.000 1.051 59 V CA -0.579 61.427 62.300 -0.491 0.000 0.893 59 V CB 2.174 33.588 31.823 -0.681 0.000 0.999 59 V HN 0.854 nan 8.190 nan 0.000 0.426 60 S N 3.583 119.224 115.700 -0.098 0.000 2.516 60 S HA 0.268 4.738 4.470 -0.000 0.000 0.282 60 S C 1.213 175.942 174.600 0.214 0.000 1.286 60 S CA -0.345 57.877 58.200 0.038 0.000 1.066 60 S CB 0.100 63.316 63.200 0.027 0.000 0.884 60 S HN 0.524 nan 8.310 nan 0.000 0.491 61 I N 4.471 125.203 120.570 0.270 0.000 2.099 61 I HA -0.233 3.937 4.170 -0.000 0.000 0.239 61 I C 2.553 178.801 176.117 0.219 0.000 1.066 61 I CA 1.902 63.389 61.300 0.311 0.000 1.324 61 I CB -0.495 37.603 38.000 0.164 0.000 1.037 61 I HN 0.843 nan 8.210 nan 0.000 0.401 62 E N 0.836 121.116 120.200 0.133 0.000 2.031 62 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 62 E C 2.025 178.669 176.600 0.075 0.000 0.994 62 E CA 2.141 58.597 56.400 0.093 0.000 0.800 62 E CB -0.743 28.990 29.700 0.055 0.000 0.752 62 E HN 0.571 nan 8.360 nan 0.000 0.447 63 T N -2.850 111.739 114.554 0.059 0.000 2.978 63 T HA 0.225 4.575 4.350 -0.000 0.000 0.262 63 T C 1.720 176.437 174.700 0.030 0.000 1.063 63 T CA 0.956 63.070 62.100 0.022 0.000 1.140 63 T CB -0.027 68.846 68.868 0.008 0.000 0.886 63 T HN 0.561 nan 8.240 nan 0.000 0.470 64 G N 0.858 109.716 108.800 0.096 0.000 2.143 64 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 64 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 64 G C -0.170 174.767 174.900 0.061 0.000 0.981 64 G CA 0.324 45.505 45.100 0.136 0.000 0.665 64 G HN 0.873 nan 8.290 nan 0.000 0.528 65 E N -0.185 120.027 120.200 0.020 0.000 2.248 65 E HA 0.594 4.944 4.350 -0.000 0.000 0.272 65 E C 0.516 177.094 176.600 -0.038 0.000 1.008 65 E CA -0.492 55.902 56.400 -0.009 0.000 0.856 65 E CB 1.597 31.289 29.700 -0.014 0.000 1.120 65 E HN 0.719 nan 8.360 nan 0.000 0.397 66 V N 5.489 125.377 119.914 -0.045 0.000 2.446 66 V HA 0.063 4.182 4.120 -0.000 0.000 0.276 66 V C 0.492 176.550 176.094 -0.061 0.000 1.030 66 V CA 0.221 62.479 62.300 -0.069 0.000 1.033 66 V CB 0.711 32.501 31.823 -0.055 0.000 0.993 66 V HN 0.697 nan 8.190 nan 0.000 0.477 67 V N 5.665 125.532 119.914 -0.078 0.000 2.878 67 V HA 0.242 4.362 4.120 -0.000 0.000 0.250 67 V C 0.818 176.880 176.094 -0.053 0.000 1.075 67 V CA 1.333 63.598 62.300 -0.059 0.000 1.096 67 V CB -0.311 31.474 31.823 -0.063 0.000 0.724 67 V HN 0.982 nan 8.190 nan 0.000 0.467 68 E N -1.343 118.819 120.200 -0.063 0.000 2.380 68 E HA 0.507 4.857 4.350 -0.000 0.000 0.281 68 E C -0.761 175.807 176.600 -0.054 0.000 0.999 68 E CA 0.121 56.492 56.400 -0.050 0.000 0.800 68 E CB 2.021 31.694 29.700 -0.044 0.000 1.228 68 E HN 0.289 nan 8.360 nan 0.000 0.436 69 G N 0.883 109.659 108.800 -0.040 0.000 2.653 69 G HA2 0.315 4.275 3.960 -0.000 0.000 0.656 69 G HA3 0.315 4.275 3.960 -0.000 0.000 0.656 69 G C -0.108 174.775 174.900 -0.029 0.000 1.419 69 G CA -0.148 44.930 45.100 -0.037 0.000 0.862 69 G HN 0.703 nan 8.290 nan 0.000 0.639 70 A N 1.154 123.960 122.820 -0.023 0.000 2.251 70 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 70 A C 1.125 178.699 177.584 -0.017 0.000 1.187 70 A CA 1.281 53.307 52.037 -0.018 0.000 0.823 70 A CB 0.065 19.056 19.000 -0.015 0.000 0.846 70 A HN 0.554 nan 8.150 nan 0.000 0.486 71 K N -0.408 119.980 120.400 -0.020 0.000 2.350 71 K HA 0.376 4.696 4.320 -0.000 0.000 0.241 71 K C -0.494 176.096 176.600 -0.017 0.000 0.994 71 K CA -0.813 55.463 56.287 -0.018 0.000 0.839 71 K CB 1.780 34.268 32.500 -0.019 0.000 1.244 71 K HN 0.131 nan 8.250 nan 0.000 0.443 72 K N 3.023 123.417 120.400 -0.010 0.000 2.368 72 K HA 0.135 4.455 4.320 -0.000 0.000 0.282 72 K C -2.172 174.427 176.600 -0.003 0.000 1.035 72 K CA -1.374 54.911 56.287 -0.003 0.000 0.973 72 K CB 0.555 33.060 32.500 0.007 0.000 0.957 72 K HN 0.253 nan 8.250 nan 0.000 0.474 73 P HA -0.029 nan 4.420 nan 0.000 0.274 73 P C -0.601 176.717 177.300 0.031 0.000 1.256 73 P CA -0.447 62.653 63.100 -0.000 0.000 0.795 73 P CB 0.952 32.645 31.700 -0.012 0.000 1.038 74 S N 0.036 115.759 115.700 0.037 0.000 2.563 74 S HA 0.006 4.476 4.470 -0.000 0.000 0.284 74 S C 1.643 176.310 174.600 0.112 0.000 1.331 74 S CA 0.217 58.460 58.200 0.072 0.000 1.047 74 S CB -0.332 62.910 63.200 0.069 0.000 0.859 74 S HN 0.500 nan 8.310 nan 0.000 0.514 75 S N 2.393 118.174 115.700 0.134 0.000 2.474 75 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 75 S C 0.761 175.477 174.600 0.193 0.000 0.997 75 S CA 0.893 59.186 58.200 0.154 0.000 0.949 75 S CB -0.240 63.055 63.200 0.158 0.000 0.766 75 S HN 0.788 nan 8.310 nan 0.000 0.517 76 D N 1.291 121.831 120.400 0.232 0.000 2.340 76 D HA 0.106 4.746 4.640 -0.000 0.000 0.220 76 D C 1.420 177.952 176.300 0.387 0.000 1.039 76 D CA 0.455 54.642 54.000 0.312 0.000 0.866 76 D CB -0.343 40.710 40.800 0.422 0.000 0.913 76 D HN 0.368 nan 8.370 nan 0.000 0.523 77 T N 1.610 116.328 114.554 0.274 0.000 2.649 77 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 77 T C -0.774 174.166 174.700 0.400 0.000 1.036 77 T CA 1.310 63.603 62.100 0.323 0.000 1.157 77 T CB -1.056 67.965 68.868 0.255 0.000 0.861 77 T HN 0.229 nan 8.240 nan 0.000 0.445 78 P HA -0.069 nan 4.420 nan 0.000 0.216 78 P C 1.607 179.020 177.300 0.188 0.000 1.150 78 P CA 1.288 64.637 63.100 0.414 0.000 0.843 78 P CB -0.273 31.667 31.700 0.400 0.000 0.787 79 T N -2.012 112.577 114.554 0.058 0.000 2.777 79 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 79 T C 1.606 176.130 174.700 -0.295 0.000 1.040 79 T CA 1.164 63.120 62.100 -0.240 0.000 1.141 79 T CB -0.994 67.695 68.868 -0.297 0.000 0.868 79 T HN 0.320 nan 8.240 nan 0.000 0.444 80 H N 1.100 120.079 119.070 -0.152 0.000 2.353 80 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 80 H C 2.694 177.754 175.328 -0.447 0.000 1.090 80 H CA 1.150 57.026 56.048 -0.286 0.000 1.327 80 H CB 0.038 29.776 29.762 -0.039 0.000 1.383 80 H HN 0.285 nan 8.280 nan 0.000 0.508 81 R N 0.485 120.927 120.500 -0.098 0.000 2.103 81 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 81 R C 2.486 178.654 176.300 -0.220 0.000 1.132 81 R CA 1.015 57.087 56.100 -0.047 0.000 0.925 81 R CB -0.534 30.011 30.300 0.408 0.000 0.842 81 R HN 0.181 nan 8.270 nan 0.000 0.430 82 L N 1.614 122.504 121.223 -0.556 0.000 1.991 82 L HA -0.251 4.088 4.340 -0.000 0.000 0.221 82 L C 2.178 178.646 176.870 -0.670 0.000 1.079 82 L CA 1.921 56.221 54.840 -0.900 0.000 0.778 82 L CB -0.961 40.293 42.059 -1.342 0.000 0.893 82 L HN 0.324 nan 8.230 nan 0.000 0.437 83 L N -1.665 119.141 121.223 -0.695 0.000 2.042 83 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 83 L C 2.612 179.105 176.870 -0.628 0.000 1.076 83 L CA 1.357 55.739 54.840 -0.763 0.000 0.749 83 L CB -0.850 40.727 42.059 -0.802 0.000 0.893 83 L HN 0.239 nan 8.230 nan 0.000 0.432 84 Y N 0.514 120.554 120.300 -0.433 0.000 2.224 84 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 84 Y C 2.785 178.524 175.900 -0.269 0.000 1.146 84 Y CA 1.175 59.083 58.100 -0.321 0.000 1.182 84 Y CB -0.504 37.751 38.460 -0.343 0.000 0.983 84 Y HN 0.273 nan 8.280 nan 0.000 0.524 85 Q N -1.001 118.714 119.800 -0.141 0.000 2.083 85 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 85 Q C 2.568 178.408 176.000 -0.266 0.000 0.969 85 Q CA 1.141 56.861 55.803 -0.139 0.000 0.838 85 Q CB -0.331 28.351 28.738 -0.093 0.000 0.900 85 Q HN 0.455 nan 8.270 nan 0.000 0.436 86 A N 0.618 123.127 122.820 -0.518 0.000 1.930 86 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 86 A C 0.284 177.353 177.584 -0.859 0.000 1.175 86 A CA 0.943 52.484 52.037 -0.825 0.000 0.627 86 A CB 0.009 18.213 19.000 -1.328 0.000 0.815 86 A HN 0.253 nan 8.150 nan 0.000 0.443 87 F N -1.503 118.289 119.950 -0.264 0.000 2.532 87 F HA 0.417 4.944 4.527 -0.000 0.000 0.365 87 F C -2.171 173.550 175.800 -0.132 0.000 1.112 87 F CA -2.761 55.103 58.000 -0.226 0.000 1.082 87 F CB 1.325 40.097 39.000 -0.380 0.000 1.319 87 F HN -0.053 nan 8.300 nan 0.000 0.457 88 P HA -0.164 nan 4.420 nan 0.000 0.219 88 P C 1.572 178.923 177.300 0.085 0.000 1.146 88 P CA 1.510 64.650 63.100 0.067 0.000 0.808 88 P CB 0.214 31.944 31.700 0.051 0.000 0.779 89 S N -0.630 115.128 115.700 0.097 0.000 2.522 89 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 89 S C 0.977 175.640 174.600 0.105 0.000 0.986 89 S CA -0.238 58.017 58.200 0.092 0.000 0.929 89 S CB -1.288 61.964 63.200 0.087 0.000 0.769 89 S HN 0.245 nan 8.310 nan 0.000 0.529 90 I N -0.767 119.860 120.570 0.095 0.000 2.352 90 I HA 0.714 4.884 4.170 -0.000 0.000 0.290 90 I C 0.980 177.246 176.117 0.248 0.000 1.036 90 I CA -0.566 60.800 61.300 0.111 0.000 1.336 90 I CB 0.995 38.925 38.000 -0.118 0.000 1.407 90 I HN 0.056 nan 8.210 nan 0.000 0.497 91 G N 4.359 113.310 108.800 0.251 0.000 2.833 91 G HA2 0.487 4.447 3.960 -0.000 0.000 0.210 91 G HA3 0.487 4.447 3.960 -0.000 0.000 0.210 91 G C 0.453 175.568 174.900 0.359 0.000 1.139 91 G CA 0.236 45.495 45.100 0.264 0.000 0.771 91 G HN 0.904 nan 8.290 nan 0.000 0.535 92 G N -0.324 108.685 108.800 0.348 0.000 2.667 92 G HA2 0.596 4.555 3.960 -0.000 0.000 0.298 92 G HA3 0.596 4.555 3.960 -0.000 0.000 0.298 92 G C -1.606 173.473 174.900 0.297 0.000 1.377 92 G CA -0.621 44.686 45.100 0.346 0.000 0.964 92 G HN 0.102 nan 8.290 nan 0.000 0.493 93 I N 0.646 121.395 120.570 0.299 0.000 2.647 93 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 93 I C -0.805 175.497 176.117 0.308 0.000 1.078 93 I CA -1.178 60.260 61.300 0.230 0.000 1.048 93 I CB 2.666 40.632 38.000 -0.057 0.000 1.239 93 I HN 0.171 nan 8.210 nan 0.000 0.421 94 V N 4.114 124.186 119.914 0.263 0.000 2.577 94 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 94 V C -1.249 174.930 176.094 0.141 0.000 1.042 94 V CA -0.595 61.842 62.300 0.228 0.000 0.872 94 V CB 2.031 33.953 31.823 0.165 0.000 0.998 94 V HN 0.692 nan 8.190 nan 0.000 0.423 95 H N 2.896 121.944 119.070 -0.036 0.000 2.529 95 H HA 0.848 5.404 4.556 -0.000 0.000 0.348 95 H C -0.279 174.935 175.328 -0.190 0.000 1.079 95 H CA 0.292 56.108 56.048 -0.387 0.000 1.198 95 H CB 1.973 31.355 29.762 -0.633 0.000 1.521 95 H HN 0.861 nan 8.280 nan 0.000 0.514 96 T N 0.750 114.850 114.554 -0.758 0.000 2.731 96 T HA 0.300 4.650 4.350 -0.000 0.000 0.300 96 T C -0.623 173.881 174.700 -0.326 0.000 1.283 96 T CA -0.876 60.948 62.100 -0.460 0.000 1.005 96 T CB 1.176 69.968 68.868 -0.127 0.000 1.420 96 T HN 0.809 nan 8.240 nan 0.000 0.503 97 H N 0.970 119.913 119.070 -0.212 0.000 2.528 97 H HA 0.385 4.941 4.556 -0.000 0.000 0.256 97 H C 0.439 175.764 175.328 -0.006 0.000 1.204 97 H CA -0.712 55.260 56.048 -0.126 0.000 0.955 97 H CB 0.274 29.952 29.762 -0.140 0.000 1.817 97 H HN 0.768 nan 8.280 nan 0.000 0.579 98 S N 0.344 116.099 115.700 0.092 0.000 2.596 98 S HA -0.048 4.422 4.470 -0.000 0.000 0.298 98 S C 1.358 175.998 174.600 0.067 0.000 1.255 98 S CA -0.444 57.811 58.200 0.092 0.000 1.083 98 S CB 1.292 64.537 63.200 0.074 0.000 0.837 98 S HN 0.516 nan 8.310 nan 0.000 0.499 99 R N 2.458 122.978 120.500 0.033 0.000 2.206 99 R HA -0.256 4.084 4.340 -0.000 0.000 0.240 99 R C 1.921 178.113 176.300 -0.180 0.000 1.117 99 R CA 2.841 58.870 56.100 -0.118 0.000 0.915 99 R CB -0.887 29.250 30.300 -0.272 0.000 0.888 99 R HN 0.891 nan 8.270 nan 0.000 0.432 100 H N -1.096 118.074 119.070 0.166 0.000 2.423 100 H HA 0.084 4.640 4.556 -0.000 0.000 0.297 100 H C 1.869 177.341 175.328 0.242 0.000 1.075 100 H CA 1.136 57.308 56.048 0.207 0.000 1.342 100 H CB -0.102 29.841 29.762 0.301 0.000 1.395 100 H HN 0.384 nan 8.280 nan 0.000 0.530 101 A N 0.104 123.058 122.820 0.222 0.000 1.968 101 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 101 A C 2.216 179.869 177.584 0.116 0.000 1.169 101 A CA 1.708 53.824 52.037 0.132 0.000 0.638 101 A CB -0.649 18.365 19.000 0.023 0.000 0.812 101 A HN 0.382 nan 8.150 nan 0.000 0.446 102 T N 0.193 114.784 114.554 0.060 0.000 2.904 102 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 102 T C 1.744 176.445 174.700 0.002 0.000 1.059 102 T CA 1.181 63.277 62.100 -0.006 0.000 1.137 102 T CB -0.332 68.493 68.868 -0.071 0.000 0.879 102 T HN 0.414 nan 8.240 nan 0.000 0.467 103 I N -0.504 120.074 120.570 0.014 0.000 2.208 103 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 103 I C 2.105 178.177 176.117 -0.076 0.000 1.097 103 I CA 1.434 62.699 61.300 -0.059 0.000 1.363 103 I CB -0.241 37.700 38.000 -0.099 0.000 1.051 103 I HN 0.332 nan 8.210 nan 0.000 0.413 104 W N 0.495 121.743 121.300 -0.087 0.000 2.402 104 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 104 W C 2.690 179.135 176.519 -0.123 0.000 1.221 104 W CA 1.271 58.554 57.345 -0.104 0.000 1.257 104 W CB -0.458 28.944 29.460 -0.098 0.000 1.120 104 W HN 0.066 nan 8.180 nan 0.000 0.551 105 A N -0.134 122.753 122.820 0.111 0.000 1.873 105 A HA -0.239 4.080 4.320 -0.000 0.000 0.215 105 A C 1.865 179.403 177.584 -0.077 0.000 1.186 105 A CA 1.638 53.683 52.037 0.014 0.000 0.616 105 A CB -0.801 18.221 19.000 0.037 0.000 0.823 105 A HN 0.380 nan 8.150 nan 0.000 0.442 106 Q N -0.790 118.975 119.800 -0.057 0.000 2.167 106 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 106 Q C 2.220 178.156 176.000 -0.106 0.000 0.970 106 Q CA 1.159 56.924 55.803 -0.065 0.000 0.855 106 Q CB -0.314 28.389 28.738 -0.059 0.000 0.911 106 Q HN 0.682 nan 8.270 nan 0.000 0.438 107 A N 0.175 122.913 122.820 -0.137 0.000 2.119 107 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 107 A C 1.559 179.038 177.584 -0.175 0.000 1.153 107 A CA 0.899 52.841 52.037 -0.158 0.000 0.692 107 A CB -0.498 18.360 19.000 -0.236 0.000 0.799 107 A HN 0.465 nan 8.150 nan 0.000 0.458 108 G N -0.932 107.695 108.800 -0.289 0.000 2.221 108 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 108 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 108 G C -0.149 174.652 174.900 -0.164 0.000 1.041 108 G CA 0.475 45.266 45.100 -0.515 0.000 0.807 108 G HN 0.708 nan 8.290 nan 0.000 0.502 109 Q N -0.292 119.500 119.800 -0.014 0.000 2.377 109 Q HA 0.659 4.999 4.340 -0.000 0.000 0.271 109 Q C -0.217 175.917 176.000 0.223 0.000 1.077 109 Q CA -0.720 55.156 55.803 0.121 0.000 0.820 109 Q CB 1.983 30.816 28.738 0.157 0.000 1.347 109 Q HN 0.198 nan 8.270 nan 0.000 0.444 110 S N 1.185 116.958 115.700 0.121 0.000 2.617 110 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 110 S C 0.105 174.621 174.600 -0.139 0.000 1.292 110 S CA -0.554 57.638 58.200 -0.013 0.000 1.010 110 S CB 0.399 63.566 63.200 -0.056 0.000 0.944 110 S HN 0.366 nan 8.310 nan 0.000 0.536 111 I N 4.426 124.735 120.570 -0.434 0.000 2.312 111 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 111 I C -2.029 173.876 176.117 -0.353 0.000 1.031 111 I CA -2.139 58.687 61.300 -0.790 0.000 1.293 111 I CB 0.948 38.356 38.000 -0.986 0.000 1.403 111 I HN 0.321 nan 8.210 nan 0.000 0.484 112 P HA 0.179 nan 4.420 nan 0.000 0.277 112 P C -0.733 176.419 177.300 -0.246 0.000 1.240 112 P CA -0.496 62.494 63.100 -0.183 0.000 0.798 112 P CB 1.325 32.960 31.700 -0.109 0.000 0.979 113 A N 2.216 124.768 122.820 -0.446 0.000 2.350 113 A HA 0.398 4.718 4.320 -0.000 0.000 0.293 113 A C 1.088 178.473 177.584 -0.332 0.000 1.231 113 A CA 0.061 51.627 52.037 -0.786 0.000 0.883 113 A CB -0.749 17.719 19.000 -0.887 0.000 1.133 113 A HN 0.615 nan 8.150 nan 0.000 0.533 114 T N -0.390 114.049 114.554 -0.192 0.000 3.145 114 T HA 0.538 4.888 4.350 -0.000 0.000 0.281 114 T C 0.480 175.154 174.700 -0.044 0.000 1.003 114 T CA 0.312 62.361 62.100 -0.086 0.000 0.901 114 T CB 0.081 68.928 68.868 -0.035 0.000 1.112 114 T HN 1.360 nan 8.240 nan 0.000 0.535 115 G N 0.408 109.183 108.800 -0.042 0.000 2.677 115 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 115 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 115 G C 0.553 175.437 174.900 -0.028 0.000 1.435 115 G CA -0.015 45.076 45.100 -0.015 0.000 0.826 115 G HN 0.106 nan 8.290 nan 0.000 0.491 116 T N -2.359 112.124 114.554 -0.118 0.000 2.915 116 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 116 T C 2.185 176.817 174.700 -0.114 0.000 1.071 116 T CA 2.424 64.330 62.100 -0.323 0.000 1.132 116 T CB -0.495 67.900 68.868 -0.788 0.000 0.878 116 T HN 0.371 nan 8.240 nan 0.000 0.479 117 T N 1.001 115.558 114.554 0.004 0.000 2.652 117 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 117 T C 1.610 176.461 174.700 0.252 0.000 1.039 117 T CA 1.919 64.084 62.100 0.109 0.000 1.153 117 T CB -0.655 68.254 68.868 0.068 0.000 0.863 117 T HN 0.787 nan 8.240 nan 0.000 0.428 118 H N 0.762 119.905 119.070 0.121 0.000 2.293 118 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 118 H C 2.409 177.910 175.328 0.289 0.000 1.082 118 H CA 1.250 57.424 56.048 0.211 0.000 1.308 118 H CB -0.268 29.542 29.762 0.079 0.000 1.375 118 H HN 0.334 nan 8.280 nan 0.000 0.495 119 A N 0.870 123.924 122.820 0.390 0.000 1.986 119 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 119 A C 2.097 179.911 177.584 0.384 0.000 1.171 119 A CA 1.845 54.090 52.037 0.346 0.000 0.640 119 A CB -0.473 18.649 19.000 0.203 0.000 0.811 119 A HN 0.589 nan 8.150 nan 0.000 0.451 120 N N -1.799 117.074 118.700 0.289 0.000 2.381 120 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 120 N C 0.806 176.237 175.510 -0.132 0.000 1.025 120 N CA 1.415 54.534 53.050 0.114 0.000 0.888 120 N CB -0.279 38.273 38.487 0.108 0.000 0.965 120 N HN 0.721 nan 8.380 nan 0.000 0.438 121 Y N -1.881 118.456 120.300 0.062 0.000 2.512 121 Y HA 0.317 4.867 4.550 -0.000 0.000 0.268 121 Y C -0.268 175.370 175.900 -0.437 0.000 1.102 121 Y CA -0.322 57.630 58.100 -0.246 0.000 1.261 121 Y CB 0.511 38.662 38.460 -0.516 0.000 1.250 121 Y HN -0.198 nan 8.280 nan 0.000 0.506 122 F N -0.667 119.516 119.950 0.388 0.000 2.496 122 F HA 0.267 4.794 4.527 -0.000 0.000 0.341 122 F C -0.647 175.298 175.800 0.242 0.000 1.134 122 F CA -1.565 56.582 58.000 0.244 0.000 0.968 122 F CB 0.582 39.596 39.000 0.024 0.000 1.205 122 F HN -0.175 nan 8.300 nan 0.000 0.436 123 Y N 3.710 123.910 120.300 -0.166 0.000 2.604 123 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 123 Y C 0.618 176.398 175.900 -0.200 0.000 1.249 123 Y CA 0.419 58.231 58.100 -0.480 0.000 1.926 123 Y CB -0.583 37.146 38.460 -1.219 0.000 1.941 123 Y HN 0.794 nan 8.280 nan 0.000 0.426 124 G N 1.554 110.247 108.800 -0.179 0.000 2.396 124 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 124 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 124 G C -0.594 174.241 174.900 -0.110 0.000 1.248 124 G CA -0.672 44.263 45.100 -0.276 0.000 1.033 124 G HN 0.361 nan 8.290 nan 0.000 0.502 125 T N 0.923 115.376 114.554 -0.170 0.000 2.928 125 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 125 T C 0.956 175.584 174.700 -0.120 0.000 1.035 125 T CA 0.450 62.471 62.100 -0.131 0.000 1.145 125 T CB 0.277 69.052 68.868 -0.154 0.000 0.963 125 T HN 0.529 nan 8.240 nan 0.000 0.545 126 I N 7.034 127.511 120.570 -0.154 0.000 2.322 126 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 126 I C -1.660 174.321 176.117 -0.227 0.000 1.060 126 I CA -2.280 58.853 61.300 -0.280 0.000 1.309 126 I CB 0.757 38.437 38.000 -0.533 0.000 1.415 126 I HN 0.349 nan 8.210 nan 0.000 0.492 127 P HA -0.020 nan 4.420 nan 0.000 0.271 127 P C -0.696 176.579 177.300 -0.043 0.000 1.216 127 P CA -0.289 62.731 63.100 -0.134 0.000 0.771 127 P CB 1.279 32.852 31.700 -0.212 0.000 0.864 128 C N 4.477 123.772 119.300 -0.008 0.000 2.303 128 C HA 0.486 4.946 4.460 -0.000 0.000 0.326 128 C C 1.014 176.057 174.990 0.089 0.000 1.285 128 C CA 0.009 59.051 59.018 0.040 0.000 1.675 128 C CB -0.047 27.703 27.740 0.017 0.000 2.289 128 C HN 0.781 nan 8.230 nan 0.000 0.512 129 T N 4.304 118.942 114.554 0.140 0.000 2.856 129 T HA 0.277 4.627 4.350 -0.000 0.000 0.306 129 T C 0.502 175.332 174.700 0.217 0.000 1.062 129 T CA -0.376 61.822 62.100 0.163 0.000 1.083 129 T CB 0.467 69.434 68.868 0.165 0.000 0.984 129 T HN 0.996 nan 8.240 nan 0.000 0.542 130 R N 1.366 121.967 120.500 0.168 0.000 2.649 130 R HA 0.266 4.606 4.340 -0.000 0.000 0.270 130 R C -0.322 176.020 176.300 0.071 0.000 1.105 130 R CA -0.520 55.676 56.100 0.160 0.000 1.193 130 R CB 0.270 30.616 30.300 0.077 0.000 1.120 130 R HN 0.757 nan 8.270 nan 0.000 0.561 131 K N 1.069 121.368 120.400 -0.167 0.000 2.380 131 K HA 0.045 4.365 4.320 -0.000 0.000 0.267 131 K C 0.189 176.749 176.600 -0.066 0.000 0.990 131 K CA 0.344 56.466 56.287 -0.276 0.000 0.946 131 K CB 0.340 32.606 32.500 -0.390 0.000 0.937 131 K HN 0.458 nan 8.250 nan 0.000 0.491 132 M N 1.579 121.172 119.600 -0.013 0.000 2.274 132 M HA 0.072 4.552 4.480 -0.000 0.000 0.344 132 M C 0.560 176.867 176.300 0.011 0.000 1.161 132 M CA -0.438 54.884 55.300 0.036 0.000 1.126 132 M CB 1.382 34.048 32.600 0.110 0.000 1.522 132 M HN 0.702 nan 8.290 nan 0.000 0.461 133 T N -2.274 112.292 114.554 0.020 0.000 2.813 133 T HA 0.112 4.462 4.350 -0.000 0.000 0.297 133 T C 0.540 175.247 174.700 0.011 0.000 1.036 133 T CA -0.797 61.308 62.100 0.008 0.000 1.044 133 T CB 0.627 69.504 68.868 0.014 0.000 0.993 133 T HN 0.570 nan 8.240 nan 0.000 0.535 134 D N 0.890 121.289 120.400 -0.001 0.000 2.218 134 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 134 D C 2.239 178.542 176.300 0.005 0.000 0.976 134 D CA 1.429 55.425 54.000 -0.007 0.000 0.853 134 D CB -0.640 40.151 40.800 -0.014 0.000 0.939 134 D HN 0.739 nan 8.370 nan 0.000 0.481 135 A N 0.832 123.662 122.820 0.016 0.000 1.898 135 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 135 A C 2.078 179.691 177.584 0.048 0.000 1.181 135 A CA 1.177 53.229 52.037 0.026 0.000 0.620 135 A CB -0.365 18.650 19.000 0.025 0.000 0.819 135 A HN 0.163 nan 8.150 nan 0.000 0.442 136 E N -0.216 120.020 120.200 0.061 0.000 2.047 136 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 136 E C 1.883 178.570 176.600 0.146 0.000 0.987 136 E CA 1.260 57.721 56.400 0.102 0.000 0.799 136 E CB -0.274 29.484 29.700 0.097 0.000 0.752 136 E HN 0.678 nan 8.360 nan 0.000 0.449 137 I N 1.614 122.241 120.570 0.096 0.000 2.315 137 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 137 I C 1.394 177.494 176.117 -0.028 0.000 1.117 137 I CA 0.753 62.066 61.300 0.021 0.000 1.404 137 I CB -0.202 37.742 38.000 -0.095 0.000 1.071 137 I HN 0.051 nan 8.210 nan 0.000 0.419 138 N N 0.931 119.630 118.700 -0.000 0.000 2.314 138 N HA 0.083 4.823 4.740 -0.000 0.000 0.200 138 N C 0.705 176.236 175.510 0.034 0.000 1.135 138 N CA 0.324 53.373 53.050 -0.002 0.000 0.835 138 N CB 0.613 39.094 38.487 -0.011 0.000 0.989 138 N HN 0.365 nan 8.380 nan 0.000 0.478 139 G N 0.290 109.135 108.800 0.074 0.000 3.410 139 G HA2 0.114 4.074 3.960 -0.000 0.000 0.189 139 G HA3 0.114 4.074 3.960 -0.000 0.000 0.189 139 G C -0.180 174.793 174.900 0.122 0.000 1.404 139 G CA -0.165 44.985 45.100 0.082 0.000 0.898 139 G HN -0.030 nan 8.290 nan 0.000 0.650 140 E N 1.050 121.335 120.200 0.142 0.000 2.028 140 E HA 0.176 4.526 4.350 -0.000 0.000 0.275 140 E C 0.439 177.198 176.600 0.266 0.000 1.171 140 E CA -0.741 55.766 56.400 0.178 0.000 1.186 140 E CB 0.286 30.065 29.700 0.131 0.000 1.256 140 E HN 0.442 nan 8.360 nan 0.000 0.474 141 Y N 3.034 123.400 120.300 0.110 0.000 1.967 141 Y HA -0.385 4.165 4.550 -0.000 0.000 0.260 141 Y C 1.504 177.477 175.900 0.121 0.000 1.181 141 Y CA 2.571 60.731 58.100 0.100 0.000 1.097 141 Y CB -0.043 38.462 38.460 0.076 0.000 0.934 141 Y HN 0.276 nan 8.280 nan 0.000 0.492 142 E N -0.524 119.635 120.200 -0.069 0.000 2.130 142 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 142 E C 2.128 178.696 176.600 -0.052 0.000 0.998 142 E CA 1.597 57.902 56.400 -0.158 0.000 0.806 142 E CB -0.872 28.853 29.700 0.042 0.000 0.738 142 E HN 0.743 nan 8.360 nan 0.000 0.459 143 W N 1.159 122.412 121.300 -0.078 0.000 2.418 143 W HA -0.138 4.522 4.660 -0.000 0.000 0.292 143 W C 1.712 178.174 176.519 -0.095 0.000 1.213 143 W CA 1.457 58.757 57.345 -0.074 0.000 1.283 143 W CB 0.087 29.531 29.460 -0.026 0.000 1.119 143 W HN 0.096 nan 8.180 nan 0.000 0.542 144 E N -0.030 120.230 120.200 0.100 0.000 2.150 144 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 144 E C 2.096 178.632 176.600 -0.106 0.000 0.985 144 E CA 2.025 58.443 56.400 0.029 0.000 0.814 144 E CB -0.475 29.307 29.700 0.136 0.000 0.752 144 E HN -0.030 nan 8.360 nan 0.000 0.466 145 T N -0.788 113.655 114.554 -0.185 0.000 2.759 145 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 145 T C 1.689 176.185 174.700 -0.341 0.000 1.042 145 T CA 1.257 63.209 62.100 -0.246 0.000 1.140 145 T CB -0.584 68.067 68.868 -0.362 0.000 0.864 145 T HN 0.399 nan 8.240 nan 0.000 0.455 146 G N 1.959 110.486 108.800 -0.454 0.000 2.402 146 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.216 146 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.216 146 G C 1.664 176.284 174.900 -0.467 0.000 1.162 146 G CA 0.468 45.223 45.100 -0.575 0.000 0.777 146 G HN 0.393 nan 8.290 nan 0.000 0.539 147 N N 0.583 119.041 118.700 -0.403 0.000 2.069 147 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 147 N C 2.367 177.788 175.510 -0.148 0.000 1.031 147 N CA 1.323 54.216 53.050 -0.262 0.000 0.852 147 N CB -0.580 37.816 38.487 -0.153 0.000 1.018 147 N HN 0.182 nan 8.380 nan 0.000 0.423 148 V N 2.058 121.909 119.914 -0.106 0.000 2.332 148 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 148 V C 2.328 178.424 176.094 0.004 0.000 1.055 148 V CA 1.205 63.489 62.300 -0.026 0.000 1.038 148 V CB -0.422 31.404 31.823 0.004 0.000 0.651 148 V HN 0.236 nan 8.190 nan 0.000 0.450 149 I N -0.385 120.148 120.570 -0.061 0.000 2.179 149 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 149 I C 2.364 178.525 176.117 0.073 0.000 1.088 149 I CA 1.320 62.627 61.300 0.012 0.000 1.357 149 I CB -0.415 37.492 38.000 -0.156 0.000 1.051 149 I HN 0.158 nan 8.210 nan 0.000 0.409 150 V N 0.858 120.719 119.914 -0.089 0.000 2.358 150 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 150 V C 2.502 178.657 176.094 0.103 0.000 1.047 150 V CA 2.137 64.409 62.300 -0.046 0.000 1.035 150 V CB -0.737 30.919 31.823 -0.278 0.000 0.658 150 V HN 0.529 nan 8.190 nan 0.000 0.452 151 E N 0.299 120.530 120.200 0.051 0.000 2.085 151 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 151 E C 2.153 178.836 176.600 0.138 0.000 0.994 151 E CA 2.043 58.487 56.400 0.074 0.000 0.801 151 E CB -0.231 29.493 29.700 0.039 0.000 0.743 151 E HN 0.606 nan 8.360 nan 0.000 0.453 152 T N 0.445 115.112 114.554 0.189 0.000 2.684 152 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 152 T C 1.421 176.256 174.700 0.224 0.000 1.036 152 T CA 1.650 63.871 62.100 0.203 0.000 1.148 152 T CB -0.438 68.582 68.868 0.253 0.000 0.863 152 T HN 0.177 nan 8.240 nan 0.000 0.436 153 F N 1.562 121.568 119.950 0.094 0.000 2.234 153 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 153 F C 2.320 178.170 175.800 0.082 0.000 1.087 153 F CA 0.516 58.577 58.000 0.101 0.000 1.340 153 F CB -0.639 38.460 39.000 0.165 0.000 1.031 153 F HN 0.283 nan 8.300 nan 0.000 0.500 154 E N 0.418 120.777 120.200 0.265 0.000 1.998 154 E HA -0.212 4.137 4.350 -0.000 0.000 0.196 154 E C 2.161 178.816 176.600 0.092 0.000 1.003 154 E CA 1.445 57.938 56.400 0.155 0.000 0.829 154 E CB -0.272 29.495 29.700 0.111 0.000 0.777 154 E HN 0.279 nan 8.360 nan 0.000 0.460 155 K N 0.683 121.127 120.400 0.073 0.000 2.059 155 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 155 K C 2.028 178.639 176.600 0.019 0.000 1.050 155 K CA 1.669 57.981 56.287 0.041 0.000 0.927 155 K CB -0.214 32.308 32.500 0.037 0.000 0.714 155 K HN 0.182 nan 8.250 nan 0.000 0.447 156 Q N -0.210 119.594 119.800 0.005 0.000 2.322 156 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 156 Q C 0.352 176.326 176.000 -0.044 0.000 0.923 156 Q CA 0.174 55.954 55.803 -0.038 0.000 0.949 156 Q CB 0.554 29.242 28.738 -0.084 0.000 1.039 156 Q HN 0.460 nan 8.270 nan 0.000 0.496 157 G N 2.141 110.941 108.800 -0.000 0.000 2.412 157 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.297 157 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.297 157 G C -0.307 174.587 174.900 -0.010 0.000 0.965 157 G CA 0.219 45.327 45.100 0.014 0.000 1.134 157 G HN 0.353 nan 8.290 nan 0.000 0.511 158 I N -0.318 120.236 120.570 -0.027 0.000 2.412 158 I HA 0.542 4.712 4.170 -0.000 0.000 0.296 158 I C -0.247 175.913 176.117 0.073 0.000 0.987 158 I CA -1.973 59.281 61.300 -0.077 0.000 1.180 158 I CB 1.699 39.496 38.000 -0.339 0.000 1.340 158 I HN 0.107 nan 8.210 nan 0.000 0.455 159 D N 5.857 126.301 120.400 0.073 0.000 2.336 159 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 159 D C 0.959 177.350 176.300 0.151 0.000 1.213 159 D CA 0.275 54.337 54.000 0.105 0.000 0.870 159 D CB 1.579 42.425 40.800 0.077 0.000 1.076 159 D HN 0.674 nan 8.370 nan 0.000 0.483 160 A N 4.045 126.892 122.820 0.046 0.000 1.986 160 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 160 A C 2.019 179.717 177.584 0.191 0.000 1.171 160 A CA 1.913 53.925 52.037 -0.041 0.000 0.640 160 A CB -0.496 17.640 19.000 -1.440 0.000 0.811 160 A HN 0.648 nan 8.150 nan 0.000 0.451 161 A N -1.469 121.410 122.820 0.099 0.000 2.168 161 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 161 A C 1.919 179.630 177.584 0.211 0.000 1.152 161 A CA 1.294 53.430 52.037 0.165 0.000 0.716 161 A CB -0.218 18.852 19.000 0.117 0.000 0.794 161 A HN 0.670 nan 8.150 nan 0.000 0.465 162 Q N -2.508 117.399 119.800 0.177 0.000 2.280 162 Q HA 0.294 4.634 4.340 -0.000 0.000 0.228 162 Q C -0.148 175.920 176.000 0.114 0.000 0.857 162 Q CA 0.070 55.947 55.803 0.123 0.000 0.939 162 Q CB 0.641 29.350 28.738 -0.050 0.000 1.114 162 Q HN 0.464 nan 8.270 nan 0.000 0.514 163 M N 2.016 121.740 119.600 0.207 0.000 2.236 163 M HA 0.247 4.727 4.480 -0.000 0.000 0.228 163 M C -2.432 174.014 176.300 0.243 0.000 0.906 163 M CA -2.545 52.907 55.300 0.253 0.000 0.761 163 M CB 1.230 33.922 32.600 0.153 0.000 1.439 163 M HN -0.252 nan 8.290 nan 0.000 0.394 164 P HA 0.225 nan 4.420 nan 0.000 0.285 164 P C 0.082 176.898 177.300 -0.807 0.000 1.521 164 P CA 0.496 63.270 63.100 -0.543 0.000 0.792 164 P CB -0.264 31.275 31.700 -0.268 0.000 1.613 165 G N -1.725 106.713 108.800 -0.604 0.000 2.601 165 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 165 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 165 G C -2.248 172.530 174.900 -0.203 0.000 1.456 165 G CA -0.410 44.398 45.100 -0.487 0.000 0.804 165 G HN 0.064 nan 8.290 nan 0.000 0.499 166 V N 0.317 120.189 119.914 -0.070 0.000 3.077 166 V HA 0.694 4.814 4.120 -0.000 0.000 0.299 166 V C -1.532 174.636 176.094 0.123 0.000 1.276 166 V CA -0.869 61.517 62.300 0.143 0.000 0.993 166 V CB 2.014 34.103 31.823 0.443 0.000 1.076 166 V HN 0.797 nan 8.190 nan 0.000 0.434 167 L N 5.510 126.790 121.223 0.095 0.000 2.287 167 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 167 L C -0.570 176.391 176.870 0.151 0.000 1.022 167 L CA -0.942 53.956 54.840 0.097 0.000 0.814 167 L CB 1.842 43.920 42.059 0.032 0.000 1.217 167 L HN 0.434 nan 8.230 nan 0.000 0.420 168 V N 3.040 123.073 119.914 0.199 0.000 2.368 168 V HA 0.097 4.216 4.120 -0.000 0.000 0.266 168 V C 0.557 176.806 176.094 0.258 0.000 1.045 168 V CA -0.602 61.839 62.300 0.236 0.000 0.899 168 V CB 0.522 32.515 31.823 0.284 0.000 1.006 168 V HN 0.596 nan 8.190 nan 0.000 0.470 169 H N 4.602 123.762 119.070 0.150 0.000 3.223 169 H HA -0.108 4.448 4.556 -0.000 0.000 0.287 169 H C 1.280 176.689 175.328 0.135 0.000 0.910 169 H CA 1.466 57.587 56.048 0.122 0.000 1.406 169 H CB 0.317 30.137 29.762 0.097 0.000 1.377 169 H HN 1.015 nan 8.280 nan 0.000 0.556 170 S N 1.754 117.594 115.700 0.233 0.000 3.380 170 S HA -0.286 4.184 4.470 -0.000 0.000 0.300 170 S C 0.892 175.595 174.600 0.170 0.000 1.255 170 S CA 1.576 59.894 58.200 0.196 0.000 0.963 170 S CB -1.617 61.738 63.200 0.257 0.000 1.106 170 S HN 0.968 nan 8.310 nan 0.000 0.629 171 H N -0.378 118.730 119.070 0.063 0.000 3.022 171 H HA 0.539 5.095 4.556 -0.000 0.000 0.180 171 H C 0.914 176.178 175.328 -0.107 0.000 1.111 171 H CA 0.388 56.455 56.048 0.032 0.000 1.304 171 H CB 0.960 30.837 29.762 0.193 0.000 1.290 171 H HN 0.483 nan 8.280 nan 0.000 0.441 172 G N 0.105 108.940 108.800 0.058 0.000 2.340 172 G HA2 0.236 4.196 3.960 -0.000 0.000 0.299 172 G HA3 0.236 4.196 3.960 -0.000 0.000 0.299 172 G C -3.082 171.836 174.900 0.030 0.000 1.291 172 G CA -0.814 44.256 45.100 -0.050 0.000 0.841 172 G HN 0.246 nan 8.290 nan 0.000 0.500 173 P HA 0.702 nan 4.420 nan 0.000 0.281 173 P C -1.533 175.764 177.300 -0.005 0.000 1.264 173 P CA -0.419 62.697 63.100 0.028 0.000 0.824 173 P CB 1.547 33.229 31.700 -0.031 0.000 1.092 174 F N 0.011 120.010 119.950 0.081 0.000 2.573 174 F HA 0.580 5.107 4.527 -0.000 0.000 0.316 174 F C 0.046 175.829 175.800 -0.028 0.000 1.148 174 F CA -0.235 57.835 58.000 0.117 0.000 0.940 174 F CB 2.024 41.101 39.000 0.129 0.000 1.214 174 F HN 0.389 nan 8.300 nan 0.000 0.448 175 A N 2.789 125.694 122.820 0.142 0.000 2.435 175 A HA 0.975 5.295 4.320 -0.000 0.000 0.296 175 A C -1.909 175.764 177.584 0.148 0.000 1.147 175 A CA -0.671 51.309 52.037 -0.096 0.000 0.775 175 A CB 1.474 20.468 19.000 -0.011 0.000 1.340 175 A HN 0.890 nan 8.150 nan 0.000 0.427 176 W N -1.696 119.676 121.300 0.120 0.000 2.923 176 W HA 0.796 5.456 4.660 -0.000 0.000 0.373 176 W C -0.138 176.432 176.519 0.085 0.000 1.205 176 W CA -0.477 56.911 57.345 0.072 0.000 1.180 176 W CB 0.426 29.886 29.460 0.000 0.000 1.477 176 W HN 1.496 nan 8.180 nan 0.000 0.581 177 G N -0.425 108.610 108.800 0.392 0.000 2.490 177 G HA2 0.253 4.213 3.960 -0.000 0.000 0.308 177 G HA3 0.253 4.213 3.960 -0.000 0.000 0.308 177 G C -0.308 174.726 174.900 0.224 0.000 1.286 177 G CA -0.666 44.591 45.100 0.261 0.000 0.825 177 G HN 0.487 nan 8.290 nan 0.000 0.479 178 K N -0.189 120.304 120.400 0.155 0.000 2.097 178 K HA -0.011 4.308 4.320 -0.000 0.000 0.206 178 K C 0.696 177.371 176.600 0.125 0.000 1.049 178 K CA 1.835 58.196 56.287 0.123 0.000 0.933 178 K CB -0.189 32.357 32.500 0.077 0.000 0.717 178 K HN 0.573 nan 8.250 nan 0.000 0.442 179 N N -2.517 116.255 118.700 0.120 0.000 3.243 179 N HA 0.315 5.055 4.740 -0.000 0.000 0.280 179 N C 0.127 175.711 175.510 0.124 0.000 1.545 179 N CA -0.198 52.922 53.050 0.116 0.000 0.854 179 N CB 0.502 39.031 38.487 0.070 0.000 1.612 179 N HN -0.167 nan 8.380 nan 0.000 0.577 180 A N -0.297 122.595 122.820 0.120 0.000 1.917 180 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 180 A C 1.792 179.412 177.584 0.061 0.000 1.182 180 A CA 2.030 54.140 52.037 0.121 0.000 0.633 180 A CB -1.038 18.030 19.000 0.113 0.000 0.819 180 A HN 0.819 nan 8.150 nan 0.000 0.448 181 E N -0.771 119.425 120.200 -0.007 0.000 2.107 181 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 181 E C 1.651 178.115 176.600 -0.226 0.000 0.982 181 E CA 1.185 57.503 56.400 -0.136 0.000 0.809 181 E CB -0.137 29.458 29.700 -0.175 0.000 0.756 181 E HN 0.588 nan 8.360 nan 0.000 0.459 182 D N -0.045 120.304 120.400 -0.085 0.000 2.144 182 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 182 D C 1.775 178.123 176.300 0.080 0.000 0.984 182 D CA 1.422 55.421 54.000 -0.002 0.000 0.834 182 D CB -0.049 40.785 40.800 0.056 0.000 0.955 182 D HN 0.239 nan 8.370 nan 0.000 0.465 183 A N -0.222 122.660 122.820 0.103 0.000 1.898 183 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 183 A C 2.496 180.158 177.584 0.131 0.000 1.181 183 A CA 1.501 53.626 52.037 0.146 0.000 0.620 183 A CB -0.786 18.332 19.000 0.197 0.000 0.819 183 A HN 0.198 nan 8.150 nan 0.000 0.442 184 V N -0.287 119.695 119.914 0.113 0.000 2.343 184 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 184 V C 2.272 178.492 176.094 0.211 0.000 1.051 184 V CA 2.224 64.612 62.300 0.148 0.000 1.036 184 V CB -1.206 30.703 31.823 0.143 0.000 0.654 184 V HN 0.719 nan 8.190 nan 0.000 0.451 185 H N -0.086 119.028 119.070 0.073 0.000 2.387 185 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 185 H C 2.260 177.563 175.328 -0.042 0.000 1.090 185 H CA 1.271 57.329 56.048 0.017 0.000 1.332 185 H CB 0.137 29.935 29.762 0.059 0.000 1.386 185 H HN 0.411 nan 8.280 nan 0.000 0.516 186 N N 0.563 119.346 118.700 0.139 0.000 2.270 186 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 186 N C 1.993 177.559 175.510 0.094 0.000 1.016 186 N CA 0.918 53.998 53.050 0.049 0.000 0.870 186 N CB -0.180 38.319 38.487 0.021 0.000 0.979 186 N HN 0.320 nan 8.380 nan 0.000 0.431 187 A N 1.366 124.238 122.820 0.086 0.000 1.930 187 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 187 A C 2.205 179.804 177.584 0.026 0.000 1.175 187 A CA 1.135 53.210 52.037 0.064 0.000 0.627 187 A CB -0.547 18.494 19.000 0.067 0.000 0.815 187 A HN 0.357 nan 8.150 nan 0.000 0.443 188 I N -1.614 118.956 120.570 -0.000 0.000 2.252 188 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 188 I C 1.908 177.955 176.117 -0.116 0.000 1.102 188 I CA 1.649 62.906 61.300 -0.072 0.000 1.385 188 I CB -0.990 36.904 38.000 -0.177 0.000 1.064 188 I HN 0.006 nan 8.210 nan 0.000 0.414 189 V N 0.838 120.650 119.914 -0.170 0.000 2.343 189 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 189 V C 2.607 178.671 176.094 -0.049 0.000 1.051 189 V CA 1.933 64.102 62.300 -0.219 0.000 1.036 189 V CB -1.032 30.474 31.823 -0.527 0.000 0.654 189 V HN 0.559 nan 8.190 nan 0.000 0.451 190 L N 0.897 122.142 121.223 0.037 0.000 2.012 190 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 190 L C 2.433 179.217 176.870 -0.143 0.000 1.073 190 L CA 2.497 57.248 54.840 -0.148 0.000 0.748 190 L CB -0.934 41.053 42.059 -0.120 0.000 0.891 190 L HN 0.450 nan 8.230 nan 0.000 0.431 191 E N -0.377 119.795 120.200 -0.047 0.000 2.110 191 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 191 E C 2.110 178.739 176.600 0.049 0.000 0.988 191 E CA 1.442 57.861 56.400 0.032 0.000 0.804 191 E CB -0.166 29.569 29.700 0.058 0.000 0.745 191 E HN 0.549 nan 8.360 nan 0.000 0.458 192 E N -0.432 119.756 120.200 -0.020 0.000 2.072 192 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 192 E C 2.097 178.713 176.600 0.026 0.000 0.985 192 E CA 1.590 57.979 56.400 -0.019 0.000 0.801 192 E CB -0.189 29.462 29.700 -0.082 0.000 0.750 192 E HN 0.298 nan 8.360 nan 0.000 0.452 193 V N -1.509 118.377 119.914 -0.046 0.000 2.548 193 V HA -0.018 4.102 4.120 -0.000 0.000 0.249 193 V C 2.151 178.191 176.094 -0.089 0.000 1.055 193 V CA 1.508 63.770 62.300 -0.065 0.000 1.065 193 V CB -0.802 30.909 31.823 -0.186 0.000 0.681 193 V HN 0.257 nan 8.190 nan 0.000 0.462 194 A N -0.135 122.616 122.820 -0.116 0.000 1.877 194 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 194 A C 2.194 179.944 177.584 0.275 0.000 1.186 194 A CA 1.961 53.947 52.037 -0.085 0.000 0.620 194 A CB -1.060 17.951 19.000 0.019 0.000 0.822 194 A HN 0.753 nan 8.150 nan 0.000 0.443 195 Y N 0.403 120.762 120.300 0.098 0.000 2.097 195 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 195 Y C 2.412 178.381 175.900 0.115 0.000 1.152 195 Y CA 2.445 60.532 58.100 -0.022 0.000 1.136 195 Y CB -0.311 37.979 38.460 -0.283 0.000 0.975 195 Y HN 0.277 nan 8.280 nan 0.000 0.498 196 M N -0.588 119.171 119.600 0.264 0.000 2.213 196 M HA -0.138 4.341 4.480 -0.000 0.000 0.263 196 M C 2.378 178.754 176.300 0.126 0.000 1.062 196 M CA 1.472 56.895 55.300 0.204 0.000 1.105 196 M CB -0.855 31.853 32.600 0.181 0.000 1.385 196 M HN 0.485 nan 8.290 nan 0.000 0.417 197 G N 0.798 109.684 108.800 0.143 0.000 2.432 197 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 197 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 197 G C 1.491 176.592 174.900 0.335 0.000 1.135 197 G CA 0.550 45.792 45.100 0.236 0.000 0.767 197 G HN 0.384 nan 8.290 nan 0.000 0.550 198 I N -0.289 120.354 120.570 0.122 0.000 2.133 198 I HA -0.098 4.072 4.170 -0.000 0.000 0.238 198 I C 2.274 178.081 176.117 -0.517 0.000 1.074 198 I CA 1.020 62.086 61.300 -0.390 0.000 1.342 198 I CB -0.245 37.240 38.000 -0.858 0.000 1.053 198 I HN 0.074 nan 8.210 nan 0.000 0.404 199 F N -0.267 119.612 119.950 -0.119 0.000 2.456 199 F HA -0.105 4.422 4.527 0.000 0.000 0.298 199 F C 2.579 178.354 175.800 -0.042 0.000 1.104 199 F CA 0.465 58.399 58.000 -0.110 0.000 1.435 199 F CB -1.087 37.806 39.000 -0.178 0.000 1.078 199 F HN 0.230 nan 8.300 nan 0.000 0.546 200 C N 1.093 120.453 119.300 0.100 0.000 2.453 200 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 200 C C 3.083 178.105 174.990 0.053 0.000 1.262 200 C CA 1.181 60.249 59.018 0.083 0.000 1.718 200 C CB -0.983 26.807 27.740 0.082 0.000 2.031 200 C HN 0.545 nan 8.230 nan 0.000 0.480 201 R N 0.288 120.809 120.500 0.035 0.000 2.096 201 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 201 R C 2.429 178.722 176.300 -0.012 0.000 1.127 201 R CA 1.990 58.097 56.100 0.010 0.000 0.968 201 R CB -0.673 29.622 30.300 -0.008 0.000 0.861 201 R HN 0.766 nan 8.270 nan 0.000 0.440 202 Q N 0.502 120.290 119.800 -0.021 0.000 2.061 202 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 202 Q C 2.184 178.201 176.000 0.028 0.000 0.984 202 Q CA 1.727 57.532 55.803 0.003 0.000 0.846 202 Q CB -0.052 28.720 28.738 0.056 0.000 0.902 202 Q HN 0.446 nan 8.270 nan 0.000 0.421 203 L N -0.466 120.785 121.223 0.047 0.000 2.093 203 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 203 L C 0.736 177.620 176.870 0.023 0.000 1.085 203 L CA 0.751 55.614 54.840 0.038 0.000 0.755 203 L CB -0.016 42.070 42.059 0.046 0.000 0.904 203 L HN 0.157 nan 8.230 nan 0.000 0.435 204 A N -0.724 122.108 122.820 0.020 0.000 2.943 204 A HA 0.393 4.713 4.320 -0.000 0.000 0.327 204 A C -1.855 175.734 177.584 0.007 0.000 1.141 204 A CA -0.919 51.125 52.037 0.012 0.000 0.773 204 A CB 0.250 19.258 19.000 0.014 0.000 1.143 204 A HN -0.080 nan 8.150 nan 0.000 0.463 205 P HA -0.159 nan 4.420 nan 0.000 0.221 205 P C 0.520 177.817 177.300 -0.004 0.000 1.145 205 P CA 1.321 64.417 63.100 -0.007 0.000 0.795 205 P CB 0.395 32.086 31.700 -0.015 0.000 0.775 206 Q N -0.747 119.052 119.800 -0.002 0.000 2.204 206 Q HA 0.197 4.537 4.340 -0.000 0.000 0.209 206 Q C 0.442 176.441 176.000 -0.002 0.000 0.861 206 Q CA -0.320 55.480 55.803 -0.003 0.000 0.971 206 Q CB -0.301 28.434 28.738 -0.005 0.000 1.095 206 Q HN 0.164 nan 8.270 nan 0.000 0.486 207 L N 3.383 124.607 121.223 0.001 0.000 2.534 207 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 207 L C -2.045 174.821 176.870 -0.006 0.000 1.178 207 L CA -0.731 54.109 54.840 0.000 0.000 0.907 207 L CB 0.256 42.319 42.059 0.007 0.000 1.164 207 L HN 0.184 nan 8.230 nan 0.000 0.482 208 P HA 0.218 nan 4.420 nan 0.000 0.276 208 P C -0.821 176.459 177.300 -0.032 0.000 1.252 208 P CA -0.642 62.445 63.100 -0.021 0.000 0.802 208 P CB 0.874 32.562 31.700 -0.020 0.000 1.035 209 D N 0.594 120.965 120.400 -0.049 0.000 2.378 209 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 209 D C 0.843 177.103 176.300 -0.067 0.000 1.180 209 D CA 0.153 54.108 54.000 -0.074 0.000 0.895 209 D CB 0.089 40.828 40.800 -0.102 0.000 1.192 209 D HN 0.392 nan 8.370 nan 0.000 0.438 210 M N -0.315 119.235 119.600 -0.083 0.000 2.245 210 M HA 0.047 4.527 4.480 -0.000 0.000 0.312 210 M C -0.262 176.011 176.300 -0.045 0.000 1.070 210 M CA -0.039 55.227 55.300 -0.057 0.000 1.162 210 M CB 0.103 32.664 32.600 -0.064 0.000 1.448 210 M HN 0.159 nan 8.290 nan 0.000 0.446 211 Q N 1.845 121.635 119.800 -0.017 0.000 2.263 211 Q HA -0.093 4.247 4.340 -0.000 0.000 0.289 211 Q C 0.655 176.654 176.000 -0.002 0.000 1.061 211 Q CA 0.068 55.868 55.803 -0.006 0.000 0.927 211 Q CB 0.695 29.441 28.738 0.014 0.000 1.154 211 Q HN 0.735 nan 8.270 nan 0.000 0.378 212 Q N 2.047 121.840 119.800 -0.013 0.000 2.135 212 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 212 Q C 1.343 177.367 176.000 0.039 0.000 0.981 212 Q CA 2.392 58.190 55.803 -0.009 0.000 0.856 212 Q CB -0.032 28.693 28.738 -0.022 0.000 0.902 212 Q HN 0.819 nan 8.270 nan 0.000 0.425 213 T N 0.605 115.181 114.554 0.037 0.000 2.684 213 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 213 T C 1.508 176.252 174.700 0.073 0.000 1.036 213 T CA 1.330 63.459 62.100 0.049 0.000 1.148 213 T CB -0.368 68.520 68.868 0.032 0.000 0.863 213 T HN 0.262 nan 8.240 nan 0.000 0.436 214 L N 0.684 121.957 121.223 0.083 0.000 2.156 214 L HA 0.189 4.529 4.340 -0.000 0.000 0.208 214 L C 2.074 179.067 176.870 0.206 0.000 1.095 214 L CA 1.225 56.150 54.840 0.142 0.000 0.770 214 L CB -0.606 41.532 42.059 0.131 0.000 0.914 214 L HN 0.248 nan 8.230 nan 0.000 0.439 215 L N -0.740 120.571 121.223 0.147 0.000 2.027 215 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 215 L C 2.196 179.243 176.870 0.296 0.000 1.074 215 L CA 1.469 56.419 54.840 0.184 0.000 0.745 215 L CB -0.408 41.692 42.059 0.069 0.000 0.898 215 L HN 0.399 nan 8.230 nan 0.000 0.433 216 N N 0.129 118.984 118.700 0.258 0.000 2.084 216 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 216 N C 1.758 177.354 175.510 0.142 0.000 1.030 216 N CA 0.900 54.097 53.050 0.245 0.000 0.849 216 N CB -0.413 38.175 38.487 0.168 0.000 1.012 216 N HN 0.188 nan 8.380 nan 0.000 0.423 217 K N 1.240 121.698 120.400 0.096 0.000 2.015 217 K HA -0.179 4.141 4.320 -0.000 0.000 0.216 217 K C 1.795 178.363 176.600 -0.054 0.000 1.052 217 K CA 1.545 57.828 56.287 -0.008 0.000 0.937 217 K CB -0.563 31.906 32.500 -0.053 0.000 0.719 217 K HN 0.428 nan 8.250 nan 0.000 0.446 218 H N -1.824 117.294 119.070 0.081 0.000 2.395 218 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 218 H C 2.015 177.380 175.328 0.061 0.000 1.070 218 H CA 1.617 57.707 56.048 0.070 0.000 1.356 218 H CB -0.142 29.677 29.762 0.095 0.000 1.401 218 H HN 0.286 nan 8.280 nan 0.000 0.524 219 Y N 0.872 121.235 120.300 0.105 0.000 2.243 219 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 219 Y C 2.064 177.886 175.900 -0.130 0.000 1.124 219 Y CA 0.547 58.612 58.100 -0.058 0.000 1.159 219 Y CB -0.128 38.274 38.460 -0.097 0.000 1.008 219 Y HN -0.042 nan 8.280 nan 0.000 0.527 220 L N 0.324 121.579 121.223 0.054 0.000 2.156 220 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 220 L C 2.500 179.346 176.870 -0.040 0.000 1.095 220 L CA 1.428 56.260 54.840 -0.014 0.000 0.770 220 L CB -1.129 40.918 42.059 -0.020 0.000 0.914 220 L HN 0.135 nan 8.230 nan 0.000 0.439 221 R N 0.222 120.695 120.500 -0.044 0.000 2.112 221 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 221 R C 0.902 177.157 176.300 -0.076 0.000 1.137 221 R CA 1.476 57.536 56.100 -0.065 0.000 0.944 221 R CB 0.055 30.302 30.300 -0.089 0.000 0.857 221 R HN 0.276 nan 8.270 nan 0.000 0.435 222 K N -0.875 119.478 120.400 -0.080 0.000 2.362 222 K HA 0.216 4.536 4.320 -0.000 0.000 0.245 222 K C -0.363 176.187 176.600 -0.083 0.000 1.040 222 K CA -0.340 55.857 56.287 -0.151 0.000 0.961 222 K CB 0.322 32.655 32.500 -0.279 0.000 1.252 222 K HN 0.228 nan 8.250 nan 0.000 0.503 223 H N 0.000 118.889 119.070 -0.301 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.895 56.048 -0.255 0.000 1.023 223 H CB 0.000 29.511 29.762 -0.419 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496