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 1w44_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 I N -0.783 119.630 120.570 -0.262 0.000 2.566 2 I HA 0.667 4.836 4.170 -0.002 0.000 0.303 2 I C -1.093 174.753 176.117 -0.452 0.000 0.983 2 I CA -0.488 60.680 61.300 -0.220 0.000 1.235 2 I CB 1.384 39.323 38.000 -0.101 0.000 1.386 2 I HN 0.563 nan 8.210 nan 0.000 0.494 3 H N 4.940 123.957 119.070 -0.089 0.000 2.690 3 H HA 0.585 5.140 4.556 -0.002 0.000 0.368 3 H C -0.997 174.058 175.328 -0.455 0.000 1.150 3 H CA -0.626 55.261 56.048 -0.269 0.000 1.174 3 H CB 2.602 32.191 29.762 -0.289 0.000 1.684 3 H HN 0.507 nan 8.280 nan 0.000 0.538 4 L N 2.841 123.824 121.223 -0.401 0.000 2.325 4 L HA 0.441 4.780 4.340 -0.002 0.000 0.278 4 L C -1.056 175.523 176.870 -0.486 0.000 1.023 4 L CA -0.773 53.871 54.840 -0.326 0.000 0.811 4 L CB 0.928 42.906 42.059 -0.135 0.000 1.249 4 L HN 0.456 nan 8.230 nan 0.000 0.431 5 Y N -0.168 120.193 120.300 0.102 0.000 2.562 5 Y HA 0.455 5.004 4.550 -0.001 0.000 0.345 5 Y C -0.525 175.422 175.900 0.079 0.000 1.045 5 Y CA -1.388 56.783 58.100 0.118 0.000 1.028 5 Y CB 1.808 40.382 38.460 0.190 0.000 1.297 5 Y HN 0.620 nan 8.280 nan 0.000 0.463 6 D N -0.339 120.221 120.400 0.267 0.000 2.553 6 D HA 0.594 5.233 4.640 -0.002 0.000 0.249 6 D C 0.746 177.158 176.300 0.186 0.000 1.062 6 D CA -0.550 53.547 54.000 0.161 0.000 1.085 6 D CB 0.883 41.747 40.800 0.108 0.000 1.350 6 D HN 0.576 nan 8.370 nan 0.000 0.575 7 A N 0.060 122.956 122.820 0.126 0.000 1.917 7 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 7 A C 1.842 179.524 177.584 0.162 0.000 1.182 7 A CA 1.803 53.925 52.037 0.142 0.000 0.633 7 A CB -0.799 18.253 19.000 0.086 0.000 0.819 7 A HN 0.567 nan 8.150 nan 0.000 0.448 8 K N 0.041 120.514 120.400 0.122 0.000 2.002 8 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 8 K C 2.454 179.120 176.600 0.110 0.000 1.048 8 K CA 1.769 58.113 56.287 0.096 0.000 0.930 8 K CB -0.289 32.255 32.500 0.072 0.000 0.714 8 K HN 0.670 nan 8.250 nan 0.000 0.438 9 S N 0.552 116.350 115.700 0.163 0.000 2.423 9 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 9 S C 1.871 176.587 174.600 0.194 0.000 1.014 9 S CA 0.625 58.943 58.200 0.197 0.000 0.965 9 S CB -0.433 62.929 63.200 0.270 0.000 0.785 9 S HN 0.291 nan 8.310 nan 0.000 0.495 10 F N 2.989 122.964 119.950 0.042 0.000 2.128 10 F HA 0.244 4.770 4.527 -0.002 0.000 0.295 10 F C 2.515 178.245 175.800 -0.116 0.000 1.100 10 F CA 0.682 58.583 58.000 -0.165 0.000 1.260 10 F CB -0.948 37.961 39.000 -0.153 0.000 1.009 10 F HN 0.266 nan 8.300 nan 0.000 0.476 11 A N 0.248 123.009 122.820 -0.098 0.000 1.972 11 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 11 A C 2.246 179.716 177.584 -0.190 0.000 1.169 11 A CA 1.747 53.676 52.037 -0.180 0.000 0.635 11 A CB -0.673 18.309 19.000 -0.030 0.000 0.810 11 A HN 0.465 nan 8.150 nan 0.000 0.446 12 K N -0.952 119.383 120.400 -0.109 0.000 2.097 12 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 12 K C 1.926 178.459 176.600 -0.112 0.000 1.050 12 K CA 1.265 57.508 56.287 -0.073 0.000 0.938 12 K CB -0.323 32.172 32.500 -0.008 0.000 0.718 12 K HN 0.435 nan 8.250 nan 0.000 0.442 13 L N 1.404 122.515 121.223 -0.187 0.000 2.017 13 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 13 L C 2.111 178.824 176.870 -0.262 0.000 1.073 13 L CA 1.656 56.368 54.840 -0.213 0.000 0.745 13 L CB -0.222 41.636 42.059 -0.336 0.000 0.894 13 L HN 0.008 nan 8.230 nan 0.000 0.432 14 R N -0.015 120.217 120.500 -0.446 0.000 2.120 14 R HA -0.056 4.283 4.340 -0.002 0.000 0.234 14 R C 2.193 178.426 176.300 -0.111 0.000 1.123 14 R CA 1.263 57.167 56.100 -0.326 0.000 0.975 14 R CB -1.030 28.993 30.300 -0.462 0.000 0.866 14 R HN 0.583 nan 8.270 nan 0.000 0.446 15 A N 1.034 123.786 122.820 -0.114 0.000 1.898 15 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 15 A C 2.371 179.991 177.584 0.059 0.000 1.181 15 A CA 1.720 53.739 52.037 -0.031 0.000 0.620 15 A CB -0.486 18.480 19.000 -0.056 0.000 0.819 15 A HN 0.339 nan 8.150 nan 0.000 0.442 16 A N -0.721 122.113 122.820 0.024 0.000 1.930 16 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 16 A C 2.118 179.763 177.584 0.102 0.000 1.175 16 A CA 1.601 53.675 52.037 0.062 0.000 0.627 16 A CB -0.505 18.518 19.000 0.038 0.000 0.815 16 A HN 0.652 nan 8.150 nan 0.000 0.443 17 Q N -1.930 117.914 119.800 0.072 0.000 2.046 17 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 17 Q C 2.019 178.108 176.000 0.150 0.000 0.975 17 Q CA 1.749 57.598 55.803 0.078 0.000 0.836 17 Q CB -0.410 28.338 28.738 0.017 0.000 0.896 17 Q HN 0.794 nan 8.270 nan 0.000 0.428 18 Y N 1.044 121.385 120.300 0.070 0.000 2.151 18 Y HA -0.329 4.220 4.550 -0.002 0.000 0.284 18 Y C 2.240 178.295 175.900 0.257 0.000 1.166 18 Y CA 1.625 59.840 58.100 0.191 0.000 1.163 18 Y CB -0.300 38.225 38.460 0.108 0.000 0.974 18 Y HN 0.129 nan 8.280 nan 0.000 0.511 19 A N 0.125 123.140 122.820 0.326 0.000 1.930 19 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 19 A C 2.383 180.046 177.584 0.132 0.000 1.175 19 A CA 1.569 53.739 52.037 0.223 0.000 0.627 19 A CB -1.451 17.651 19.000 0.170 0.000 0.815 19 A HN 0.588 nan 8.150 nan 0.000 0.443 20 A N -1.626 121.276 122.820 0.136 0.000 2.024 20 A HA -0.059 4.260 4.320 -0.002 0.000 0.220 20 A C 1.946 179.559 177.584 0.049 0.000 1.164 20 A CA 1.760 53.875 52.037 0.130 0.000 0.643 20 A CB -0.532 18.553 19.000 0.141 0.000 0.806 20 A HN 0.740 nan 8.150 nan 0.000 0.451 21 F N -1.405 118.464 119.950 -0.136 0.000 2.343 21 F HA 0.123 4.649 4.527 -0.002 0.000 0.286 21 F C 2.379 177.995 175.800 -0.307 0.000 1.057 21 F CA 1.143 58.980 58.000 -0.273 0.000 1.365 21 F CB -0.063 38.662 39.000 -0.458 0.000 1.114 21 F HN 0.277 nan 8.300 nan 0.000 0.545 22 H N -0.925 118.039 119.070 -0.176 0.000 2.403 22 H HA 0.022 4.577 4.556 -0.002 0.000 0.298 22 H C 1.871 177.109 175.328 -0.150 0.000 1.059 22 H CA 2.003 57.920 56.048 -0.219 0.000 1.363 22 H CB -0.292 29.317 29.762 -0.255 0.000 1.410 22 H HN 0.392 nan 8.280 nan 0.000 0.528 23 T N -2.774 111.805 114.554 0.042 0.000 2.969 23 T HA 0.066 4.415 4.350 -0.002 0.000 0.258 23 T C 0.400 175.105 174.700 0.008 0.000 0.962 23 T CA -0.424 61.697 62.100 0.035 0.000 0.903 23 T CB 0.416 69.336 68.868 0.087 0.000 1.177 23 T HN -0.131 nan 8.240 nan 0.000 0.511 24 D N 2.704 123.108 120.400 0.006 0.000 2.400 24 D HA 0.518 5.157 4.640 -0.002 0.000 0.238 24 D C 0.383 176.679 176.300 -0.006 0.000 1.157 24 D CA 0.156 54.168 54.000 0.020 0.000 0.889 24 D CB 0.826 41.663 40.800 0.063 0.000 1.199 24 D HN 0.568 nan 8.370 nan 0.000 0.436 25 A N 2.555 125.382 122.820 0.012 0.000 2.488 25 A HA 0.337 4.656 4.320 -0.002 0.000 0.249 25 A C -2.136 175.457 177.584 0.015 0.000 1.083 25 A CA -0.962 51.080 52.037 0.008 0.000 0.768 25 A CB -0.210 18.802 19.000 0.020 0.000 1.017 25 A HN 0.317 nan 8.150 nan 0.000 0.496 26 P HA 0.210 nan 4.420 nan 0.000 0.264 26 P C 1.106 178.434 177.300 0.046 0.000 1.183 26 P CA 1.895 64.995 63.100 0.000 0.000 0.763 26 P CB 0.613 32.308 31.700 -0.008 0.000 0.807 27 G N 2.492 111.338 108.800 0.077 0.000 2.184 27 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.264 27 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.264 27 G C 1.297 176.319 174.900 0.203 0.000 0.975 27 G CA 0.724 45.902 45.100 0.129 0.000 0.642 27 G HN 0.575 nan 8.290 nan 0.000 0.536 28 S N -1.260 114.542 115.700 0.170 0.000 2.383 28 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 28 S C 1.874 176.600 174.600 0.211 0.000 1.026 28 S CA 1.412 59.705 58.200 0.155 0.000 0.981 28 S CB -0.475 62.781 63.200 0.093 0.000 0.818 28 S HN 0.765 nan 8.310 nan 0.000 0.472 29 W N 1.767 123.121 121.300 0.089 0.000 2.355 29 W HA -0.138 4.522 4.660 0.000 0.000 0.309 29 W C 1.912 178.509 176.519 0.130 0.000 1.206 29 W CA 1.077 58.483 57.345 0.102 0.000 1.284 29 W CB -0.825 28.682 29.460 0.078 0.000 1.145 29 W HN 0.376 nan 8.180 nan 0.000 0.502 30 F N 2.326 122.470 119.950 0.323 0.000 2.095 30 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 30 F C 2.049 177.883 175.800 0.057 0.000 1.104 30 F CA 2.622 60.729 58.000 0.177 0.000 1.232 30 F CB -0.718 38.353 39.000 0.118 0.000 0.987 30 F HN -0.249 nan 8.300 nan 0.000 0.475 31 D N -1.058 119.430 120.400 0.147 0.000 2.117 31 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 31 D C 2.302 178.533 176.300 -0.114 0.000 0.987 31 D CA 1.653 55.654 54.000 0.003 0.000 0.829 31 D CB -0.854 39.997 40.800 0.084 0.000 0.961 31 D HN 0.495 nan 8.370 nan 0.000 0.460 32 H N 0.520 119.482 119.070 -0.179 0.000 2.290 32 H HA -0.136 4.419 4.556 -0.002 0.000 0.298 32 H C 1.946 177.080 175.328 -0.324 0.000 1.087 32 H CA 2.546 58.432 56.048 -0.270 0.000 1.291 32 H CB 0.101 29.629 29.762 -0.390 0.000 1.369 32 H HN 0.231 nan 8.280 nan 0.000 0.492 33 T N -1.700 112.551 114.554 -0.504 0.000 2.833 33 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 33 T C 2.336 176.723 174.700 -0.522 0.000 1.054 33 T CA 1.357 63.126 62.100 -0.552 0.000 1.135 33 T CB -0.577 68.063 68.868 -0.380 0.000 0.869 33 T HN 0.188 nan 8.240 nan 0.000 0.466 34 S N 1.423 116.796 115.700 -0.545 0.000 2.383 34 S HA 0.027 4.496 4.470 -0.002 0.000 0.229 34 S C 2.384 176.786 174.600 -0.330 0.000 1.030 34 S CA 1.174 59.089 58.200 -0.476 0.000 1.002 34 S CB -1.113 61.796 63.200 -0.486 0.000 0.829 34 S HN 0.798 nan 8.310 nan 0.000 0.467 35 G N 1.247 109.852 108.800 -0.326 0.000 2.421 35 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 35 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 35 G C 1.467 176.203 174.900 -0.273 0.000 1.171 35 G CA 0.986 45.931 45.100 -0.259 0.000 0.775 35 G HN 0.421 nan 8.290 nan 0.000 0.543 36 V N 0.973 120.654 119.914 -0.387 0.000 2.332 36 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 36 V C 2.936 178.895 176.094 -0.225 0.000 1.055 36 V CA 1.620 63.727 62.300 -0.322 0.000 1.038 36 V CB -0.448 31.132 31.823 -0.406 0.000 0.651 36 V HN 0.337 nan 8.190 nan 0.000 0.450 37 L N 0.305 121.382 121.223 -0.244 0.000 2.056 37 L HA -0.180 4.160 4.340 -0.002 0.000 0.207 37 L C 2.728 179.529 176.870 -0.115 0.000 1.078 37 L CA 1.961 56.703 54.840 -0.163 0.000 0.749 37 L CB -0.748 41.206 42.059 -0.175 0.000 0.901 37 L HN 0.530 nan 8.230 nan 0.000 0.433 38 E N -0.129 119.993 120.200 -0.131 0.000 2.204 38 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 38 E C 1.992 178.547 176.600 -0.075 0.000 0.989 38 E CA 1.372 57.717 56.400 -0.093 0.000 0.824 38 E CB -0.316 29.325 29.700 -0.097 0.000 0.756 38 E HN 0.501 nan 8.360 nan 0.000 0.477 39 S N 0.720 116.367 115.700 -0.088 0.000 2.561 39 S HA 0.047 4.516 4.470 -0.002 0.000 0.225 39 S C 0.951 175.522 174.600 -0.048 0.000 0.977 39 S CA -0.324 57.835 58.200 -0.067 0.000 0.926 39 S CB -0.177 62.976 63.200 -0.079 0.000 0.769 39 S HN 0.067 nan 8.310 nan 0.000 0.533 40 V N 2.984 122.869 119.914 -0.048 0.000 2.655 40 V HA 0.096 4.216 4.120 -0.002 0.000 0.300 40 V C 0.647 176.736 176.094 -0.010 0.000 1.044 40 V CA -0.275 62.010 62.300 -0.025 0.000 1.095 40 V CB 0.476 32.286 31.823 -0.021 0.000 0.952 40 V HN 0.525 nan 8.190 nan 0.000 0.485 41 E N 3.351 123.554 120.200 0.005 0.000 2.502 41 E HA -0.024 4.325 4.350 -0.002 0.000 0.261 41 E C -0.308 176.304 176.600 0.020 0.000 0.974 41 E CA -0.124 56.286 56.400 0.017 0.000 0.936 41 E CB 0.256 29.978 29.700 0.036 0.000 0.926 41 E HN 0.591 nan 8.360 nan 0.000 0.459 42 D N 1.515 121.926 120.400 0.018 0.000 2.449 42 D HA 0.036 4.675 4.640 -0.002 0.000 0.236 42 D C 1.246 177.568 176.300 0.037 0.000 1.149 42 D CA 1.125 55.136 54.000 0.019 0.000 0.878 42 D CB 0.972 41.781 40.800 0.015 0.000 1.198 42 D HN 0.769 nan 8.370 nan 0.000 0.446 43 G N 1.906 110.723 108.800 0.028 0.000 2.212 43 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.266 43 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.266 43 G C 0.544 175.460 174.900 0.026 0.000 0.978 43 G CA 0.624 45.750 45.100 0.044 0.000 0.632 43 G HN 0.577 nan 8.290 nan 0.000 0.537 44 T N 3.319 117.876 114.554 0.006 0.000 2.814 44 T HA 0.471 4.820 4.350 -0.002 0.000 0.297 44 T C -2.158 172.433 174.700 -0.182 0.000 0.956 44 T CA -0.492 61.565 62.100 -0.071 0.000 1.123 44 T CB 1.597 70.468 68.868 0.003 0.000 0.902 44 T HN 0.094 nan 8.240 nan 0.000 0.528 45 P HA 0.096 nan 4.420 nan 0.000 0.267 45 P C 0.734 177.959 177.300 -0.126 0.000 1.209 45 P CA -0.197 62.720 63.100 -0.304 0.000 0.763 45 P CB 0.556 31.968 31.700 -0.479 0.000 0.816 46 V N 2.026 121.929 119.914 -0.019 0.000 3.572 46 V HA 0.408 4.527 4.120 -0.002 0.000 0.260 46 V C 0.059 176.244 176.094 0.152 0.000 1.324 46 V CA 0.352 62.716 62.300 0.107 0.000 1.068 46 V CB -0.015 31.917 31.823 0.182 0.000 0.837 46 V HN 0.287 nan 8.190 nan 0.000 0.450 47 L N 1.306 122.532 121.223 0.005 0.000 2.482 47 L HA 0.940 5.279 4.340 -0.002 0.000 0.263 47 L C -0.743 176.059 176.870 -0.113 0.000 0.957 47 L CA -0.204 54.521 54.840 -0.191 0.000 0.836 47 L CB 1.830 43.618 42.059 -0.451 0.000 1.324 47 L HN 0.283 nan 8.230 nan 0.000 0.406 48 A N 5.529 128.237 122.820 -0.187 0.000 2.356 48 A HA 0.843 5.162 4.320 -0.002 0.000 0.310 48 A C -1.402 176.116 177.584 -0.110 0.000 1.075 48 A CA -0.437 51.531 52.037 -0.116 0.000 0.746 48 A CB 1.164 20.075 19.000 -0.148 0.000 1.221 48 A HN 0.823 nan 8.150 nan 0.000 0.443 49 I N 1.578 122.130 120.570 -0.030 0.000 2.686 49 I HA 0.653 4.822 4.170 -0.002 0.000 0.295 49 I C 0.489 176.632 176.117 0.042 0.000 1.114 49 I CA -0.660 60.620 61.300 -0.033 0.000 1.038 49 I CB 2.026 39.975 38.000 -0.085 0.000 1.238 49 I HN 0.772 nan 8.210 nan 0.000 0.420 50 G N 6.041 114.884 108.800 0.072 0.000 2.403 50 G HA2 0.471 4.430 3.960 -0.002 0.000 0.259 50 G HA3 0.471 4.430 3.960 -0.002 0.000 0.259 50 G C -0.144 174.907 174.900 0.252 0.000 1.244 50 G CA -0.298 44.891 45.100 0.148 0.000 0.849 50 G HN 0.609 nan 8.290 nan 0.000 0.532 51 V N 0.866 120.942 119.914 0.270 0.000 3.369 51 V HA 0.467 4.586 4.120 -0.002 0.000 0.309 51 V C 1.523 177.809 176.094 0.320 0.000 1.069 51 V CA -0.270 62.250 62.300 0.368 0.000 1.042 51 V CB 1.240 33.261 31.823 0.331 0.000 1.192 51 V HN 0.830 nan 8.190 nan 0.000 0.447 52 E N 0.892 121.281 120.200 0.315 0.000 2.086 52 E HA -0.247 4.103 4.350 -0.002 0.000 0.200 52 E C 2.105 178.700 176.600 -0.009 0.000 1.012 52 E CA 2.347 58.755 56.400 0.014 0.000 0.812 52 E CB -0.206 29.543 29.700 0.083 0.000 0.743 52 E HN 1.009 nan 8.360 nan 0.000 0.453 53 S N -1.619 114.108 115.700 0.045 0.000 2.419 53 S HA -0.024 4.445 4.470 -0.002 0.000 0.233 53 S C 1.690 176.295 174.600 0.009 0.000 1.016 53 S CA 1.090 59.294 58.200 0.006 0.000 0.974 53 S CB 0.214 63.401 63.200 -0.021 0.000 0.786 53 S HN 0.568 nan 8.310 nan 0.000 0.492 54 G N 0.433 109.261 108.800 0.048 0.000 2.255 54 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.196 54 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.196 54 G C -0.254 174.689 174.900 0.072 0.000 0.998 54 G CA 0.005 45.140 45.100 0.058 0.000 0.656 54 G HN 0.503 nan 8.290 nan 0.000 0.490 55 D N 0.801 121.239 120.400 0.064 0.000 2.372 55 D HA 0.626 5.265 4.640 -0.002 0.000 0.243 55 D C 0.693 177.107 176.300 0.190 0.000 1.297 55 D CA 1.090 55.145 54.000 0.093 0.000 0.958 55 D CB 1.030 41.825 40.800 -0.009 0.000 1.114 55 D HN 0.902 nan 8.370 nan 0.000 0.496 56 A N 0.230 123.190 122.820 0.234 0.000 2.393 56 A HA 0.638 4.957 4.320 -0.002 0.000 0.306 56 A C -0.284 177.367 177.584 0.112 0.000 1.050 56 A CA -0.773 51.359 52.037 0.158 0.000 0.724 56 A CB 0.754 19.799 19.000 0.075 0.000 1.248 56 A HN 0.494 nan 8.150 nan 0.000 0.424 57 I N -0.344 120.222 120.570 -0.007 0.000 2.676 57 I HA 0.863 5.032 4.170 -0.002 0.000 0.309 57 I C -0.826 175.137 176.117 -0.257 0.000 0.990 57 I CA -1.053 60.105 61.300 -0.237 0.000 1.168 57 I CB 1.755 39.562 38.000 -0.321 0.000 1.343 57 I HN 0.235 nan 8.210 nan 0.000 0.482 58 V N 3.858 123.497 119.914 -0.458 0.000 2.656 58 V HA 0.525 4.644 4.120 -0.002 0.000 0.307 58 V C -0.699 175.009 176.094 -0.644 0.000 1.051 58 V CA -0.349 61.720 62.300 -0.384 0.000 0.893 58 V CB 1.634 33.296 31.823 -0.268 0.000 0.999 58 V HN 0.562 nan 8.190 nan 0.000 0.426 59 F N 2.153 122.008 119.950 -0.159 0.000 2.556 59 F HA 0.654 5.179 4.527 -0.002 0.000 0.327 59 F C 0.223 175.957 175.800 -0.108 0.000 1.059 59 F CA -0.884 57.040 58.000 -0.127 0.000 0.953 59 F CB 1.523 40.452 39.000 -0.118 0.000 1.227 59 F HN 0.666 nan 8.300 nan 0.000 0.478 60 D N 0.158 120.620 120.400 0.103 0.000 2.487 60 D HA 0.183 4.822 4.640 -0.002 0.000 0.262 60 D C 0.707 177.055 176.300 0.080 0.000 1.130 60 D CA -0.740 53.285 54.000 0.041 0.000 1.038 60 D CB 0.723 41.526 40.800 0.004 0.000 1.142 60 D HN 0.643 nan 8.370 nan 0.000 0.575 61 K N -0.008 120.421 120.400 0.047 0.000 2.286 61 K HA -0.194 4.125 4.320 -0.002 0.000 0.203 61 K C 0.315 176.933 176.600 0.029 0.000 1.045 61 K CA 1.352 57.663 56.287 0.040 0.000 0.935 61 K CB -0.666 31.837 32.500 0.005 0.000 0.737 61 K HN 0.357 nan 8.250 nan 0.000 0.460 62 N N 0.666 119.386 118.700 0.034 0.000 2.276 62 N HA 0.223 4.962 4.740 -0.002 0.000 0.212 62 N C -0.484 175.054 175.510 0.046 0.000 1.127 62 N CA 0.350 53.415 53.050 0.025 0.000 0.834 62 N CB 0.936 39.434 38.487 0.018 0.000 1.014 62 N HN 0.367 nan 8.380 nan 0.000 0.491 63 A N 0.183 123.049 122.820 0.077 0.000 2.822 63 A HA -0.207 4.112 4.320 -0.002 0.000 0.287 63 A C -0.175 177.559 177.584 0.250 0.000 1.479 63 A CA 0.814 52.911 52.037 0.100 0.000 0.779 63 A CB -1.311 17.670 19.000 -0.031 0.000 1.022 63 A HN 0.276 nan 8.150 nan 0.000 0.532 64 Q N -0.341 119.596 119.800 0.229 0.000 2.312 64 Q HA 0.457 4.796 4.340 -0.002 0.000 0.263 64 Q C 0.325 176.351 176.000 0.044 0.000 0.995 64 Q CA -0.543 55.348 55.803 0.147 0.000 0.853 64 Q CB 1.312 30.080 28.738 0.050 0.000 1.300 64 Q HN 0.609 nan 8.270 nan 0.000 0.448 65 R N 1.633 122.049 120.500 -0.139 0.000 2.537 65 R HA 0.293 4.633 4.340 -0.002 0.000 0.280 65 R C -0.037 176.080 176.300 -0.304 0.000 1.058 65 R CA 0.044 55.846 56.100 -0.496 0.000 1.057 65 R CB 0.463 30.447 30.300 -0.527 0.000 0.973 65 R HN 0.499 nan 8.270 nan 0.000 0.438 66 I N 4.583 124.949 120.570 -0.340 0.000 2.307 66 I HA 0.033 4.202 4.170 -0.002 0.000 0.289 66 I C 1.444 177.445 176.117 -0.195 0.000 1.021 66 I CA -0.326 60.853 61.300 -0.201 0.000 1.224 66 I CB 1.615 39.503 38.000 -0.188 0.000 1.376 66 I HN 0.548 nan 8.210 nan 0.000 0.470 67 V N 3.137 122.972 119.914 -0.131 0.000 2.878 67 V HA 0.377 4.496 4.120 -0.002 0.000 0.250 67 V C 0.831 176.900 176.094 -0.042 0.000 1.075 67 V CA 0.535 62.766 62.300 -0.115 0.000 1.096 67 V CB -0.163 31.605 31.823 -0.091 0.000 0.724 67 V HN 0.682 nan 8.190 nan 0.000 0.467 68 A N -0.652 122.169 122.820 0.002 0.000 2.427 68 A HA 0.790 5.109 4.320 -0.002 0.000 0.298 68 A C -1.595 176.069 177.584 0.133 0.000 1.036 68 A CA -0.497 51.569 52.037 0.048 0.000 0.701 68 A CB 1.529 20.544 19.000 0.025 0.000 1.250 68 A HN 0.626 nan 8.150 nan 0.000 0.412 69 Y N 1.615 121.898 120.300 -0.028 0.000 2.348 69 Y HA 0.438 4.987 4.550 -0.002 0.000 0.321 69 Y C -0.493 175.400 175.900 -0.012 0.000 1.163 69 Y CA -0.408 57.678 58.100 -0.023 0.000 1.070 69 Y CB 1.440 39.882 38.460 -0.030 0.000 1.250 69 Y HN 0.693 nan 8.280 nan 0.000 0.425 70 K N 4.293 124.490 120.400 -0.339 0.000 2.298 70 K HA 0.073 4.392 4.320 -0.002 0.000 0.280 70 K C -0.148 176.296 176.600 -0.259 0.000 1.032 70 K CA -0.349 55.795 56.287 -0.238 0.000 0.958 70 K CB 0.706 33.085 32.500 -0.201 0.000 0.978 70 K HN 0.738 nan 8.250 nan 0.000 0.472 71 E N 2.867 123.020 120.200 -0.077 0.000 3.056 71 E HA -0.210 4.139 4.350 -0.002 0.000 0.264 71 E C -0.687 175.889 176.600 -0.040 0.000 0.899 71 E CA 1.077 57.470 56.400 -0.012 0.000 0.966 71 E CB 0.422 30.122 29.700 0.000 0.000 0.913 71 E HN 0.189 nan 8.360 nan 0.000 0.522 72 K N 3.034 123.459 120.400 0.041 0.000 2.615 72 K HA 0.220 4.539 4.320 -0.002 0.000 0.249 72 K C -1.626 175.026 176.600 0.087 0.000 0.977 72 K CA -0.560 55.756 56.287 0.047 0.000 0.833 72 K CB 1.846 34.392 32.500 0.076 0.000 1.208 72 K HN 0.405 nan 8.250 nan 0.000 0.443 73 S N 1.500 117.233 115.700 0.056 0.000 2.565 73 S HA 0.643 5.112 4.470 -0.002 0.000 0.290 73 S C -0.702 173.932 174.600 0.056 0.000 1.150 73 S CA -0.624 57.610 58.200 0.058 0.000 1.058 73 S CB 1.639 64.863 63.200 0.041 0.000 1.032 73 S HN 0.323 nan 8.310 nan 0.000 0.510 74 V N 2.850 122.800 119.914 0.060 0.000 2.623 74 V HA 0.417 4.536 4.120 -0.002 0.000 0.304 74 V C -0.333 175.788 176.094 0.045 0.000 1.054 74 V CA -0.926 61.405 62.300 0.053 0.000 0.882 74 V CB 1.906 33.767 31.823 0.065 0.000 1.002 74 V HN 0.804 nan 8.190 nan 0.000 0.424 75 K N 3.527 123.946 120.400 0.033 0.000 2.227 75 K HA 0.767 5.086 4.320 -0.002 0.000 0.280 75 K C 0.161 176.775 176.600 0.022 0.000 1.041 75 K CA -0.149 56.153 56.287 0.024 0.000 0.905 75 K CB 1.349 33.859 32.500 0.017 0.000 1.068 75 K HN 0.897 nan 8.250 nan 0.000 0.470 76 A N 3.101 125.932 122.820 0.017 0.000 2.259 76 A HA 0.113 4.432 4.320 -0.002 0.000 0.278 76 A C 1.011 178.594 177.584 -0.001 0.000 1.107 76 A CA -0.264 51.780 52.037 0.012 0.000 0.828 76 A CB 0.517 19.519 19.000 0.004 0.000 1.111 76 A HN 1.056 nan 8.150 nan 0.000 0.498 77 E N -0.261 119.937 120.200 -0.003 0.000 2.085 77 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 77 E C 1.043 177.626 176.600 -0.029 0.000 0.994 77 E CA 1.729 58.124 56.400 -0.008 0.000 0.801 77 E CB -0.064 29.637 29.700 0.003 0.000 0.743 77 E HN 0.804 nan 8.360 nan 0.000 0.453 78 D N -1.552 118.814 120.400 -0.057 0.000 2.371 78 D HA -0.042 4.597 4.640 -0.002 0.000 0.221 78 D C 1.309 177.582 176.300 -0.046 0.000 0.986 78 D CA 1.146 55.102 54.000 -0.073 0.000 0.899 78 D CB 0.336 41.061 40.800 -0.126 0.000 0.902 78 D HN 0.382 nan 8.370 nan 0.000 0.530 79 G N -0.047 108.735 108.800 -0.029 0.000 2.238 79 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 79 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 79 G C 0.391 175.284 174.900 -0.012 0.000 0.996 79 G CA 0.276 45.366 45.100 -0.018 0.000 0.632 79 G HN 0.798 nan 8.290 nan 0.000 0.503 80 S N -0.305 115.384 115.700 -0.019 0.000 2.579 80 S HA 0.625 5.094 4.470 -0.002 0.000 0.275 80 S C 0.112 174.715 174.600 0.006 0.000 1.345 80 S CA 0.064 58.258 58.200 -0.010 0.000 1.031 80 S CB 2.329 65.516 63.200 -0.022 0.000 0.892 80 S HN 1.097 nan 8.310 nan 0.000 0.529 81 V N 1.841 121.765 119.914 0.017 0.000 2.495 81 V HA 0.580 4.699 4.120 -0.002 0.000 0.298 81 V C 0.098 176.222 176.094 0.050 0.000 1.031 81 V CA -0.682 61.636 62.300 0.031 0.000 0.871 81 V CB 1.820 33.661 31.823 0.029 0.000 0.988 81 V HN 1.008 nan 8.190 nan 0.000 0.432 82 S N 3.928 119.669 115.700 0.069 0.000 2.442 82 S HA 0.717 5.186 4.470 -0.002 0.000 0.297 82 S C -0.751 173.909 174.600 0.100 0.000 1.131 82 S CA -0.455 57.808 58.200 0.105 0.000 1.092 82 S CB 1.065 64.347 63.200 0.136 0.000 0.998 82 S HN 0.499 nan 8.310 nan 0.000 0.478 83 V N 5.453 125.430 119.914 0.106 0.000 2.495 83 V HA 0.625 4.744 4.120 -0.002 0.000 0.298 83 V C -0.567 175.590 176.094 0.105 0.000 1.031 83 V CA -0.713 61.645 62.300 0.096 0.000 0.871 83 V CB 1.690 33.559 31.823 0.076 0.000 0.988 83 V HN 0.680 nan 8.190 nan 0.000 0.432 84 V N 4.556 124.547 119.914 0.129 0.000 2.531 84 V HA 0.578 4.697 4.120 -0.002 0.000 0.301 84 V C -0.489 175.738 176.094 0.223 0.000 1.034 84 V CA -0.370 62.009 62.300 0.132 0.000 0.865 84 V CB 1.663 33.539 31.823 0.088 0.000 0.995 84 V HN 0.965 nan 8.190 nan 0.000 0.424 85 Q N 3.542 123.441 119.800 0.164 0.000 2.271 85 Q HA 0.691 5.030 4.340 -0.002 0.000 0.268 85 Q C -2.208 173.874 176.000 0.136 0.000 1.021 85 Q CA -0.396 55.516 55.803 0.183 0.000 0.802 85 Q CB 2.720 31.520 28.738 0.102 0.000 1.282 85 Q HN 0.562 nan 8.270 nan 0.000 0.431 86 V N 3.047 123.060 119.914 0.164 0.000 2.495 86 V HA 0.573 4.692 4.120 -0.002 0.000 0.298 86 V C -0.706 175.437 176.094 0.083 0.000 1.031 86 V CA -0.592 61.761 62.300 0.090 0.000 0.871 86 V CB 1.850 33.697 31.823 0.040 0.000 0.988 86 V HN 0.802 nan 8.190 nan 0.000 0.432 87 E N 2.670 122.915 120.200 0.076 0.000 2.290 87 E HA 0.425 4.774 4.350 -0.002 0.000 0.274 87 E C -0.495 176.164 176.600 0.099 0.000 0.889 87 E CA -0.705 55.738 56.400 0.072 0.000 0.760 87 E CB 1.303 31.043 29.700 0.067 0.000 1.206 87 E HN 0.763 nan 8.360 nan 0.000 0.419 88 N N 2.263 121.007 118.700 0.073 0.000 2.721 88 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 88 N C 0.512 176.086 175.510 0.108 0.000 1.072 88 N CA 1.426 54.535 53.050 0.097 0.000 0.710 88 N CB -1.003 37.564 38.487 0.134 0.000 0.993 88 N HN 0.894 nan 8.380 nan 0.000 0.547 89 G N -3.189 105.584 108.800 -0.044 0.000 2.176 89 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.253 89 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.253 89 G C -0.001 174.543 174.900 -0.593 0.000 0.979 89 G CA 0.405 45.319 45.100 -0.311 0.000 0.641 89 G HN 0.408 nan 8.290 nan 0.000 0.530 90 F N -0.507 119.416 119.950 -0.046 0.000 2.593 90 F HA 0.715 5.241 4.527 -0.001 0.000 0.320 90 F C 0.570 176.349 175.800 -0.035 0.000 1.060 90 F CA -1.131 56.843 58.000 -0.044 0.000 0.940 90 F CB 1.647 40.634 39.000 -0.021 0.000 1.268 90 F HN 0.040 nan 8.300 nan 0.000 0.475 91 M N 2.667 122.358 119.600 0.152 0.000 2.251 91 M HA 0.124 4.603 4.480 -0.002 0.000 0.346 91 M C 0.671 177.028 176.300 0.095 0.000 1.499 91 M CA -0.070 55.276 55.300 0.076 0.000 1.128 91 M CB 0.774 33.397 32.600 0.038 0.000 1.809 91 M HN 0.678 nan 8.290 nan 0.000 0.464 92 K N 3.683 124.131 120.400 0.080 0.000 2.128 92 K HA 0.159 4.478 4.320 -0.002 0.000 0.202 92 K C -0.340 176.296 176.600 0.059 0.000 1.050 92 K CA 1.427 57.755 56.287 0.069 0.000 0.966 92 K CB 0.586 33.125 32.500 0.065 0.000 0.759 92 K HN 0.782 nan 8.250 nan 0.000 0.454 93 Q N -1.304 118.534 119.800 0.063 0.000 2.359 93 Q HA 0.569 4.908 4.340 -0.002 0.000 0.274 93 Q C -0.767 175.269 176.000 0.059 0.000 1.074 93 Q CA -0.532 55.309 55.803 0.063 0.000 0.810 93 Q CB 2.451 31.228 28.738 0.066 0.000 1.342 93 Q HN 0.334 nan 8.270 nan 0.000 0.427 94 G N 1.097 109.939 108.800 0.069 0.000 2.302 94 G HA2 0.063 4.022 3.960 -0.002 0.000 0.264 94 G HA3 0.063 4.022 3.960 -0.002 0.000 0.264 94 G C -1.771 173.189 174.900 0.100 0.000 1.335 94 G CA -0.602 44.531 45.100 0.055 0.000 0.982 94 G HN 0.825 nan 8.290 nan 0.000 0.473 95 H N -0.651 118.440 119.070 0.036 0.000 2.990 95 H HA 0.711 5.266 4.556 -0.002 0.000 0.343 95 H C -0.515 174.826 175.328 0.021 0.000 1.270 95 H CA -0.907 55.162 56.048 0.035 0.000 1.118 95 H CB 1.044 30.831 29.762 0.043 0.000 1.861 95 H HN 0.702 nan 8.280 nan 0.000 0.544 96 R N 0.118 120.686 120.500 0.113 0.000 2.582 96 R HA 0.479 4.819 4.340 -0.002 0.000 0.271 96 R C 0.365 176.715 176.300 0.083 0.000 1.078 96 R CA 0.608 56.722 56.100 0.024 0.000 1.127 96 R CB 0.821 31.150 30.300 0.048 0.000 1.038 96 R HN 1.011 nan 8.270 nan 0.000 0.500 97 G N 1.225 109.976 108.800 -0.082 0.000 2.396 97 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.254 97 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.254 97 G C -1.512 173.262 174.900 -0.211 0.000 1.248 97 G CA -0.909 44.127 45.100 -0.107 0.000 1.033 97 G HN 0.568 nan 8.290 nan 0.000 0.502 98 W N 0.501 121.861 121.300 0.099 0.000 2.266 98 W HA 0.569 5.228 4.660 -0.002 0.000 0.317 98 W C 1.536 178.099 176.519 0.073 0.000 1.310 98 W CA -0.517 56.868 57.345 0.067 0.000 1.207 98 W CB 0.633 30.145 29.460 0.088 0.000 1.199 98 W HN 0.403 nan 8.180 nan 0.000 0.544 99 L N 4.634 125.983 121.223 0.210 0.000 2.592 99 L HA 0.124 4.463 4.340 -0.002 0.000 0.227 99 L C 0.316 177.277 176.870 0.151 0.000 1.127 99 L CA -0.072 54.815 54.840 0.078 0.000 0.884 99 L CB -0.687 41.334 42.059 -0.064 0.000 1.065 99 L HN 0.270 nan 8.230 nan 0.000 0.457 100 V N -4.910 115.127 119.914 0.205 0.000 2.823 100 V HA 0.485 4.604 4.120 -0.002 0.000 0.312 100 V C -0.879 175.291 176.094 0.127 0.000 1.072 100 V CA -1.069 61.309 62.300 0.130 0.000 0.937 100 V CB 2.386 34.252 31.823 0.073 0.000 1.013 100 V HN -0.122 nan 8.190 nan 0.000 0.430 101 D N 2.199 122.648 120.400 0.081 0.000 2.339 101 D HA 0.350 4.989 4.640 -0.002 0.000 0.256 101 D C 0.607 176.904 176.300 -0.005 0.000 1.214 101 D CA 0.126 54.167 54.000 0.069 0.000 0.877 101 D CB 1.056 41.899 40.800 0.073 0.000 1.111 101 D HN 0.637 nan 8.370 nan 0.000 0.478 102 L N 2.639 123.842 121.223 -0.033 0.000 2.590 102 L HA 0.088 4.427 4.340 -0.002 0.000 0.227 102 L C 1.936 178.812 176.870 0.009 0.000 1.099 102 L CA 0.472 55.242 54.840 -0.116 0.000 0.872 102 L CB 0.109 42.001 42.059 -0.279 0.000 1.088 102 L HN 0.471 nan 8.230 nan 0.000 0.479 103 T N -4.153 110.464 114.554 0.105 0.000 3.038 103 T HA 0.421 4.770 4.350 -0.002 0.000 0.244 103 T C 1.307 176.078 174.700 0.119 0.000 1.016 103 T CA 0.528 62.741 62.100 0.189 0.000 1.098 103 T CB 0.621 69.666 68.868 0.296 0.000 0.954 103 T HN 0.327 nan 8.240 nan 0.000 0.469 104 G N 1.883 110.754 108.800 0.118 0.000 2.527 104 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.268 104 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.268 104 G C 0.461 175.441 174.900 0.134 0.000 1.175 104 G CA 0.325 45.491 45.100 0.110 0.000 0.962 104 G HN 0.457 nan 8.290 nan 0.000 0.560 105 E N -0.239 120.007 120.200 0.076 0.000 2.482 105 E HA 0.115 4.465 4.350 -0.002 0.000 0.196 105 E C 0.889 177.459 176.600 -0.050 0.000 1.047 105 E CA -0.043 56.338 56.400 -0.032 0.000 0.869 105 E CB 0.090 29.797 29.700 0.012 0.000 0.836 105 E HN 0.221 nan 8.360 nan 0.000 0.520 106 L N 2.142 123.399 121.223 0.056 0.000 2.358 106 L HA 0.115 4.454 4.340 -0.002 0.000 0.274 106 L C -0.310 176.682 176.870 0.205 0.000 1.136 106 L CA -0.323 54.599 54.840 0.137 0.000 0.970 106 L CB 0.176 42.354 42.059 0.197 0.000 1.314 106 L HN -0.218 nan 8.230 nan 0.000 0.427 107 V N 0.723 120.695 119.914 0.096 0.000 3.103 107 V HA 0.946 5.065 4.120 -0.002 0.000 0.318 107 V C 0.939 177.068 176.094 0.059 0.000 1.114 107 V CA -0.287 62.075 62.300 0.103 0.000 1.020 107 V CB 1.145 33.030 31.823 0.104 0.000 1.085 107 V HN 0.743 nan 8.190 nan 0.000 0.446 108 G N -0.218 108.608 108.800 0.043 0.000 2.160 108 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.251 108 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.251 108 G C 0.200 175.079 174.900 -0.035 0.000 1.008 108 G CA 0.226 45.334 45.100 0.012 0.000 0.724 108 G HN 1.134 nan 8.290 nan 0.000 0.514 109 C N -0.027 119.221 119.300 -0.086 0.000 2.335 109 C HA 0.789 5.248 4.460 -0.002 0.000 0.363 109 C C 1.036 175.898 174.990 -0.214 0.000 1.198 109 C CA -0.115 58.808 59.018 -0.158 0.000 2.279 109 C CB 1.794 29.371 27.740 -0.272 0.000 2.334 109 C HN 0.477 nan 8.230 nan 0.000 0.559 110 S N 1.909 117.503 115.700 -0.176 0.000 2.060 110 S HA 0.271 4.740 4.470 -0.002 0.000 0.156 110 S C -2.721 171.825 174.600 -0.089 0.000 1.690 110 S CA -0.437 57.682 58.200 -0.136 0.000 1.238 110 S CB 0.119 63.253 63.200 -0.110 0.000 1.150 110 S HN 0.580 nan 8.310 nan 0.000 0.437 111 P HA -0.034 nan 4.420 nan 0.000 0.261 111 P C 0.162 177.422 177.300 -0.067 0.000 1.183 111 P CA -0.000 62.945 63.100 -0.258 0.000 0.761 111 P CB 0.401 31.695 31.700 -0.676 0.000 0.785 112 V N 5.821 125.698 119.914 -0.063 0.000 2.509 112 V HA -0.064 4.055 4.120 -0.002 0.000 0.297 112 V C 1.249 177.331 176.094 -0.020 0.000 1.014 112 V CA 0.700 62.920 62.300 -0.133 0.000 1.127 112 V CB 0.614 32.225 31.823 -0.352 0.000 0.925 112 V HN 0.412 nan 8.190 nan 0.000 0.480 113 V N 6.436 126.359 119.914 0.015 0.000 2.992 113 V HA 0.587 4.706 4.120 -0.002 0.000 0.250 113 V C 0.797 176.899 176.094 0.012 0.000 1.090 113 V CA 1.305 63.619 62.300 0.024 0.000 1.101 113 V CB 0.241 32.072 31.823 0.013 0.000 0.743 113 V HN 1.304 nan 8.190 nan 0.000 0.468 114 A N -0.504 122.341 122.820 0.041 0.000 2.544 114 A HA 0.664 4.983 4.320 -0.002 0.000 0.291 114 A C -1.149 176.517 177.584 0.137 0.000 1.055 114 A CA -0.429 51.642 52.037 0.056 0.000 0.651 114 A CB 1.160 20.167 19.000 0.012 0.000 1.296 114 A HN 0.233 nan 8.150 nan 0.000 0.431 115 E N -0.061 120.225 120.200 0.143 0.000 2.234 115 E HA 0.701 5.050 4.350 -0.002 0.000 0.266 115 E C -1.989 174.782 176.600 0.285 0.000 0.877 115 E CA -0.454 56.059 56.400 0.187 0.000 0.758 115 E CB 1.524 31.256 29.700 0.053 0.000 1.170 115 E HN 0.954 nan 8.360 nan 0.000 0.415 116 F N 3.024 123.079 119.950 0.174 0.000 2.604 116 F HA 0.475 5.001 4.527 -0.002 0.000 0.316 116 F C 0.377 176.267 175.800 0.149 0.000 1.136 116 F CA 0.242 58.309 58.000 0.112 0.000 0.989 116 F CB 1.923 40.940 39.000 0.028 0.000 1.258 116 F HN 0.617 nan 8.300 nan 0.000 0.451 117 G N 3.044 111.416 108.800 -0.713 0.000 2.283 117 G HA2 0.139 4.098 3.960 -0.002 0.000 0.280 117 G HA3 0.139 4.098 3.960 -0.002 0.000 0.280 117 G C 1.142 175.822 174.900 -0.366 0.000 1.029 117 G CA 0.990 45.746 45.100 -0.572 0.000 0.840 117 G HN 2.439 nan 8.290 nan 0.000 0.505 118 G N -1.755 106.857 108.800 -0.315 0.000 2.143 118 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.249 118 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.249 118 G C 0.097 174.664 174.900 -0.554 0.000 0.981 118 G CA 0.848 45.707 45.100 -0.401 0.000 0.665 118 G HN 1.419 nan 8.290 nan 0.000 0.528 119 H N -0.405 118.595 119.070 -0.116 0.000 2.637 119 H HA 0.502 5.057 4.556 -0.002 0.000 0.363 119 H C 0.318 175.560 175.328 -0.142 0.000 1.131 119 H CA -0.711 55.190 56.048 -0.245 0.000 1.183 119 H CB 1.258 30.655 29.762 -0.608 0.000 1.637 119 H HN 0.224 nan 8.280 nan 0.000 0.531 120 R N 1.760 122.198 120.500 -0.104 0.000 2.404 120 R HA 0.325 4.664 4.340 -0.002 0.000 0.291 120 R C -0.866 175.324 176.300 -0.184 0.000 1.025 120 R CA -0.414 55.588 56.100 -0.163 0.000 0.991 120 R CB 0.882 30.883 30.300 -0.498 0.000 1.053 120 R HN 0.470 nan 8.270 nan 0.000 0.479 121 Y N 0.117 120.447 120.300 0.050 0.000 2.429 121 Y HA 0.459 5.008 4.550 -0.002 0.000 0.342 121 Y C 0.286 176.272 175.900 0.143 0.000 1.004 121 Y CA -0.772 57.415 58.100 0.146 0.000 1.075 121 Y CB 2.082 40.592 38.460 0.083 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.619 124.637 122.820 0.330 0.000 2.293 122 A HA 0.600 4.919 4.320 -0.002 0.000 0.302 122 A C 0.177 177.826 177.584 0.108 0.000 1.119 122 A CA -0.425 51.754 52.037 0.236 0.000 0.823 122 A CB 0.164 19.262 19.000 0.163 0.000 1.097 122 A HN 0.798 nan 8.150 nan 0.000 0.491 123 S N 0.785 116.508 115.700 0.038 0.000 2.625 123 S HA 0.757 5.227 4.470 -0.002 0.000 0.262 123 S C 0.832 175.427 174.600 -0.009 0.000 1.223 123 S CA 0.195 58.397 58.200 0.003 0.000 0.993 123 S CB 0.265 63.446 63.200 -0.033 0.000 1.051 123 S HN 2.699 nan 8.310 nan 0.000 0.562 124 G N -0.125 108.673 108.800 -0.003 0.000 2.472 124 G HA2 -0.064 3.896 3.960 -0.002 0.000 0.205 124 G HA3 -0.064 3.896 3.960 -0.002 0.000 0.205 124 G C -0.689 174.213 174.900 0.003 0.000 1.270 124 G CA -0.165 44.934 45.100 -0.002 0.000 0.974 124 G HN 1.148 nan 8.290 nan 0.000 0.542 125 M N 0.464 120.063 119.600 -0.002 0.000 2.268 125 M HA 0.668 5.147 4.480 -0.002 0.000 0.344 125 M C -0.538 175.758 176.300 -0.007 0.000 1.106 125 M CA -0.771 54.526 55.300 -0.005 0.000 1.010 125 M CB 1.704 34.302 32.600 -0.004 0.000 1.649 125 M HN 0.624 nan 8.290 nan 0.000 0.443 126 V N 6.831 126.738 119.914 -0.012 0.000 2.384 126 V HA 0.460 4.579 4.120 -0.002 0.000 0.287 126 V C -0.184 175.900 176.094 -0.017 0.000 1.020 126 V CA -0.589 61.703 62.300 -0.014 0.000 0.850 126 V CB 1.259 33.066 31.823 -0.025 0.000 0.987 126 V HN 0.790 nan 8.190 nan 0.000 0.436 127 I N 4.853 125.421 120.570 -0.003 0.000 2.336 127 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 127 I C -0.477 175.648 176.117 0.014 0.000 0.991 127 I CA -0.655 60.651 61.300 0.011 0.000 1.227 127 I CB 2.014 40.029 38.000 0.026 0.000 1.366 127 I HN 0.305 nan 8.210 nan 0.000 0.466 128 V N 6.074 125.993 119.914 0.009 0.000 2.350 128 V HA 0.470 4.589 4.120 -0.002 0.000 0.276 128 V C 0.131 176.292 176.094 0.113 0.000 1.028 128 V CA -0.017 62.295 62.300 0.022 0.000 0.860 128 V CB 1.262 33.024 31.823 -0.102 0.000 0.990 128 V HN 0.879 nan 8.190 nan 0.000 0.453 129 T N 2.833 117.504 114.554 0.194 0.000 2.626 129 T HA 0.865 5.214 4.350 -0.002 0.000 0.299 129 T C -0.381 174.433 174.700 0.190 0.000 1.181 129 T CA 0.319 62.525 62.100 0.176 0.000 1.053 129 T CB 1.669 70.598 68.868 0.101 0.000 1.566 129 T HN 1.664 nan 8.240 nan 0.000 0.486 130 G N 1.071 109.928 108.800 0.094 0.000 2.406 130 G HA2 0.274 4.233 3.960 -0.002 0.000 0.680 130 G HA3 0.274 4.233 3.960 -0.002 0.000 0.680 130 G C -1.555 173.343 174.900 -0.003 0.000 1.338 130 G CA -0.520 44.595 45.100 0.025 0.000 0.941 130 G HN 0.743 nan 8.290 nan 0.000 0.633 131 K N -0.517 119.861 120.400 -0.036 0.000 2.240 131 K HA 0.855 5.174 4.320 -0.002 0.000 0.237 131 K C 0.881 177.437 176.600 -0.073 0.000 1.027 131 K CA 0.976 57.242 56.287 -0.035 0.000 0.937 131 K CB 1.244 33.727 32.500 -0.028 0.000 1.171 131 K HN 2.387 nan 8.250 nan 0.000 0.479 132 G N 0.191 108.956 108.800 -0.058 0.000 2.549 132 G HA2 -0.203 3.757 3.960 -0.002 0.000 0.404 132 G HA3 -0.203 3.757 3.960 -0.002 0.000 0.404 132 G C -0.225 174.638 174.900 -0.061 0.000 1.292 132 G CA -0.343 44.711 45.100 -0.077 0.000 0.935 132 G HN 0.548 nan 8.290 nan 0.000 0.512 133 N N 0.002 118.664 118.700 -0.063 0.000 2.395 133 N HA 0.067 4.806 4.740 -0.002 0.000 0.175 133 N C 1.276 176.789 175.510 0.006 0.000 1.029 133 N CA 1.043 54.080 53.050 -0.023 0.000 0.897 133 N CB -0.061 38.419 38.487 -0.012 0.000 0.991 133 N HN 0.578 nan 8.380 nan 0.000 0.441 134 S N 0.779 116.437 115.700 -0.071 0.000 2.596 134 S HA 0.167 4.637 4.470 -0.002 0.000 0.298 134 S C 0.876 175.603 174.600 0.212 0.000 1.255 134 S CA -0.399 57.798 58.200 -0.004 0.000 1.083 134 S CB 0.380 63.296 63.200 -0.473 0.000 0.837 134 S HN 0.289 nan 8.310 nan 0.000 0.499 135 G N 2.777 111.803 108.800 0.377 0.000 2.378 135 G HA2 0.180 4.139 3.960 -0.002 0.000 0.255 135 G HA3 0.180 4.139 3.960 -0.002 0.000 0.255 135 G C 0.563 175.726 174.900 0.439 0.000 1.270 135 G CA -0.609 44.708 45.100 0.361 0.000 0.876 135 G HN 0.723 nan 8.290 nan 0.000 0.521 136 K N 1.321 121.920 120.400 0.331 0.000 2.044 136 K HA -0.052 4.267 4.320 -0.002 0.000 0.204 136 K C 2.777 179.431 176.600 0.089 0.000 1.049 136 K CA 1.459 57.883 56.287 0.227 0.000 0.945 136 K CB -0.141 32.482 32.500 0.204 0.000 0.724 136 K HN 0.472 nan 8.250 nan 0.000 0.440 137 T N 1.876 116.509 114.554 0.133 0.000 2.665 137 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 137 T C -1.080 173.728 174.700 0.181 0.000 1.035 137 T CA 1.486 63.681 62.100 0.159 0.000 1.151 137 T CB -0.970 68.002 68.868 0.175 0.000 0.862 137 T HN 0.114 nan 8.240 nan 0.000 0.438 138 P HA 0.000 nan 4.420 nan 0.000 0.218 138 P C 1.647 178.948 177.300 0.001 0.000 1.149 138 P CA 0.489 63.681 63.100 0.152 0.000 0.817 138 P CB -0.119 31.753 31.700 0.288 0.000 0.785 139 L N 0.346 121.501 121.223 -0.113 0.000 2.072 139 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 139 L C 2.118 178.774 176.870 -0.357 0.000 1.079 139 L CA 1.930 56.547 54.840 -0.371 0.000 0.752 139 L CB -1.150 40.416 42.059 -0.821 0.000 0.906 139 L HN -0.056 nan 8.230 nan 0.000 0.436 140 V N -2.671 117.078 119.914 -0.275 0.000 2.490 140 V HA -0.252 3.867 4.120 -0.002 0.000 0.250 140 V C 2.490 178.326 176.094 -0.429 0.000 1.061 140 V CA 1.474 63.577 62.300 -0.329 0.000 1.064 140 V CB -1.162 30.501 31.823 -0.266 0.000 0.670 140 V HN 0.458 nan 8.190 nan 0.000 0.461 141 H N 0.795 119.727 119.070 -0.229 0.000 2.395 141 H HA 0.153 4.708 4.556 -0.002 0.000 0.299 141 H C 2.509 177.604 175.328 -0.389 0.000 1.070 141 H CA 1.757 57.644 56.048 -0.269 0.000 1.356 141 H CB -0.075 29.665 29.762 -0.036 0.000 1.401 141 H HN 0.595 nan 8.280 nan 0.000 0.524 142 A N 1.071 123.764 122.820 -0.212 0.000 1.898 142 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 142 A C 2.633 179.957 177.584 -0.434 0.000 1.181 142 A CA 0.725 52.601 52.037 -0.268 0.000 0.620 142 A CB -0.782 18.079 19.000 -0.231 0.000 0.819 142 A HN 0.277 nan 8.150 nan 0.000 0.442 143 L N -0.747 120.188 121.223 -0.479 0.000 2.046 143 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 143 L C 2.763 179.266 176.870 -0.613 0.000 1.077 143 L CA 1.190 55.698 54.840 -0.553 0.000 0.747 143 L CB -0.719 41.053 42.059 -0.477 0.000 0.896 143 L HN 0.516 nan 8.230 nan 0.000 0.432 144 G N -0.829 107.539 108.800 -0.720 0.000 2.446 144 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.217 144 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.217 144 G C 1.485 175.873 174.900 -0.853 0.000 1.168 144 G CA 0.592 45.112 45.100 -0.966 0.000 0.771 144 G HN 0.296 nan 8.290 nan 0.000 0.551 145 E N 1.098 120.842 120.200 -0.761 0.000 2.051 145 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 145 E C 2.849 179.262 176.600 -0.312 0.000 0.991 145 E CA 1.240 57.474 56.400 -0.276 0.000 0.799 145 E CB -0.404 29.230 29.700 -0.112 0.000 0.748 145 E HN 0.277 nan 8.360 nan 0.000 0.449 146 A N 1.143 123.640 122.820 -0.540 0.000 1.898 146 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 146 A C 2.445 179.649 177.584 -0.634 0.000 1.181 146 A CA 1.193 52.727 52.037 -0.839 0.000 0.620 146 A CB -0.598 17.367 19.000 -1.725 0.000 0.819 146 A HN 0.299 nan 8.150 nan 0.000 0.442 147 L N -0.899 119.998 121.223 -0.543 0.000 2.240 147 L HA -0.008 4.331 4.340 -0.002 0.000 0.211 147 L C 2.754 179.496 176.870 -0.213 0.000 1.106 147 L CA 0.678 55.306 54.840 -0.353 0.000 0.793 147 L CB -0.794 41.050 42.059 -0.359 0.000 0.927 147 L HN 0.474 nan 8.230 nan 0.000 0.446 148 G N -0.169 108.512 108.800 -0.197 0.000 2.440 148 G HA2 0.027 3.986 3.960 -0.002 0.000 0.218 148 G HA3 0.027 3.986 3.960 -0.002 0.000 0.218 148 G C 1.268 176.131 174.900 -0.061 0.000 1.154 148 G CA 0.990 46.039 45.100 -0.085 0.000 0.767 148 G HN 0.532 nan 8.290 nan 0.000 0.552 149 G N 0.393 109.152 108.800 -0.069 0.000 2.601 149 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.306 149 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.306 149 G C 1.214 176.117 174.900 0.005 0.000 1.172 149 G CA 0.993 46.083 45.100 -0.017 0.000 0.966 149 G HN 0.559 nan 8.290 nan 0.000 0.542 150 K N 1.487 121.894 120.400 0.011 0.000 2.365 150 K HA 0.146 4.465 4.320 -0.002 0.000 0.197 150 K C 0.029 176.638 176.600 0.016 0.000 1.042 150 K CA 0.821 57.118 56.287 0.017 0.000 0.987 150 K CB 0.083 32.595 32.500 0.020 0.000 0.779 150 K HN 0.456 nan 8.250 nan 0.000 0.484 151 D N 1.326 121.732 120.400 0.010 0.000 2.217 151 D HA 0.158 4.797 4.640 -0.002 0.000 0.248 151 D C -0.246 176.069 176.300 0.024 0.000 1.008 151 D CA -0.306 53.704 54.000 0.016 0.000 0.914 151 D CB 1.343 42.147 40.800 0.006 0.000 1.182 151 D HN -0.132 nan 8.370 nan 0.000 0.451 152 K N 0.626 121.036 120.400 0.016 0.000 2.219 152 K HA 0.191 4.510 4.320 -0.002 0.000 0.258 152 K C -0.261 176.334 176.600 -0.009 0.000 1.008 152 K CA -0.387 55.885 56.287 -0.025 0.000 0.928 152 K CB 0.516 32.959 32.500 -0.094 0.000 0.983 152 K HN 0.424 nan 8.250 nan 0.000 0.484 153 Y N -1.285 118.949 120.300 -0.111 0.000 2.457 153 Y HA 0.639 5.188 4.550 -0.002 0.000 0.333 153 Y C -0.502 175.276 175.900 -0.203 0.000 1.119 153 Y CA -1.474 56.536 58.100 -0.151 0.000 1.143 153 Y CB 0.924 39.294 38.460 -0.150 0.000 1.230 153 Y HN 0.483 nan 8.280 nan 0.000 0.469 154 A N 1.732 124.446 122.820 -0.176 0.000 2.306 154 A HA 0.686 5.005 4.320 -0.002 0.000 0.314 154 A C -0.570 176.962 177.584 -0.088 0.000 1.164 154 A CA -0.623 51.230 52.037 -0.307 0.000 0.822 154 A CB 0.316 19.042 19.000 -0.457 0.000 1.130 154 A HN 0.810 nan 8.150 nan 0.000 0.496 155 T N 1.955 116.442 114.554 -0.111 0.000 2.786 155 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 155 T C -0.576 174.107 174.700 -0.029 0.000 0.992 155 T CA -0.269 61.827 62.100 -0.007 0.000 0.954 155 T CB 1.115 70.023 68.868 0.067 0.000 0.934 155 T HN 0.404 nan 8.240 nan 0.000 0.440 156 V N 4.995 124.914 119.914 0.008 0.000 2.370 156 V HA 0.476 4.595 4.120 -0.002 0.000 0.279 156 V C 0.248 176.382 176.094 0.066 0.000 1.029 156 V CA -0.780 61.545 62.300 0.042 0.000 0.870 156 V CB 1.183 33.055 31.823 0.082 0.000 0.984 156 V HN 0.700 nan 8.190 nan 0.000 0.451 157 R N 4.107 124.591 120.500 -0.027 0.000 2.445 157 R HA 0.687 5.026 4.340 -0.002 0.000 0.308 157 R C -1.410 174.888 176.300 -0.004 0.000 0.961 157 R CA -0.502 55.473 56.100 -0.209 0.000 0.862 157 R CB 2.093 31.912 30.300 -0.802 0.000 1.144 157 R HN 0.605 nan 8.270 nan 0.000 0.447 158 F N 0.248 120.153 119.950 -0.074 0.000 2.604 158 F HA 0.376 4.902 4.527 -0.001 0.000 0.316 158 F C 0.267 176.079 175.800 0.019 0.000 1.136 158 F CA -0.234 57.683 58.000 -0.139 0.000 0.989 158 F CB 1.975 40.514 39.000 -0.769 0.000 1.258 158 F HN 0.714 nan 8.300 nan 0.000 0.451 159 G N 3.578 111.894 108.800 -0.806 0.000 2.323 159 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.292 159 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.292 159 G C -0.600 174.095 174.900 -0.341 0.000 1.040 159 G CA 0.346 45.002 45.100 -0.741 0.000 0.942 159 G HN 0.592 nan 8.290 nan 0.000 0.506 160 E N -0.394 119.630 120.200 -0.294 0.000 2.266 160 E HA 0.391 4.740 4.350 -0.002 0.000 0.268 160 E C -2.361 173.974 176.600 -0.443 0.000 0.879 160 E CA -1.996 54.126 56.400 -0.464 0.000 0.762 160 E CB 2.406 31.586 29.700 -0.866 0.000 1.199 160 E HN 0.082 nan 8.360 nan 0.000 0.422 161 P HA 0.236 nan 4.420 nan 0.000 0.220 161 P C -0.532 176.639 177.300 -0.215 0.000 1.806 161 P CA 0.150 63.125 63.100 -0.208 0.000 0.976 161 P CB -0.063 31.551 31.700 -0.143 0.000 1.952 162 L N -0.137 120.908 121.223 -0.298 0.000 2.309 162 L HA 0.449 4.788 4.340 -0.002 0.000 0.261 162 L C 0.750 177.622 176.870 0.005 0.000 1.021 162 L CA -1.220 53.504 54.840 -0.192 0.000 0.823 162 L CB 1.859 43.722 42.059 -0.327 0.000 1.366 162 L HN -0.033 nan 8.230 nan 0.000 0.423 163 S N -0.201 115.533 115.700 0.057 0.000 2.552 163 S HA 0.296 4.765 4.470 -0.002 0.000 0.289 163 S C 1.099 175.801 174.600 0.170 0.000 1.304 163 S CA 0.158 58.412 58.200 0.091 0.000 1.063 163 S CB 0.770 64.002 63.200 0.053 0.000 0.848 163 S HN 1.175 nan 8.310 nan 0.000 0.499 164 G N 1.487 110.358 108.800 0.118 0.000 2.175 164 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.265 164 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.265 164 G C -0.111 174.854 174.900 0.109 0.000 0.979 164 G CA 0.523 45.679 45.100 0.093 0.000 0.663 164 G HN 0.855 nan 8.290 nan 0.000 0.533 165 Y N 0.868 121.166 120.300 -0.002 0.000 2.393 165 Y HA 0.348 4.897 4.550 -0.001 0.000 0.338 165 Y C 0.985 176.887 175.900 0.005 0.000 1.029 165 Y CA -0.221 57.877 58.100 -0.003 0.000 1.239 165 Y CB 0.643 39.076 38.460 -0.045 0.000 1.170 165 Y HN 0.315 nan 8.280 nan 0.000 0.515 166 N N 1.157 119.926 118.700 0.114 0.000 2.508 166 N HA 0.019 4.758 4.740 -0.002 0.000 0.264 166 N C 0.410 176.015 175.510 0.157 0.000 1.216 166 N CA 0.427 53.567 53.050 0.149 0.000 0.943 166 N CB 0.823 39.420 38.487 0.184 0.000 1.113 166 N HN 0.678 nan 8.380 nan 0.000 0.447 167 T N -1.808 112.822 114.554 0.127 0.000 3.111 167 T HA 0.146 4.495 4.350 -0.002 0.000 0.284 167 T C -0.215 174.655 174.700 0.283 0.000 0.983 167 T CA -0.534 61.556 62.100 -0.017 0.000 0.900 167 T CB -0.208 68.603 68.868 -0.095 0.000 1.132 167 T HN 0.454 nan 8.240 nan 0.000 0.531 168 D N 0.937 121.564 120.400 0.379 0.000 2.347 168 D HA 0.213 4.852 4.640 -0.002 0.000 0.235 168 D C 0.478 177.041 176.300 0.437 0.000 1.149 168 D CA -0.809 53.409 54.000 0.363 0.000 0.850 168 D CB 0.812 41.746 40.800 0.224 0.000 1.061 168 D HN 0.095 nan 8.370 nan 0.000 0.487 169 F N 4.854 124.997 119.950 0.322 0.000 2.154 169 F HA -0.256 4.270 4.527 -0.002 0.000 0.301 169 F C 1.580 177.449 175.800 0.114 0.000 1.087 169 F CA 1.434 59.517 58.000 0.139 0.000 1.274 169 F CB 0.150 39.252 39.000 0.170 0.000 1.009 169 F HN 0.363 nan 8.300 nan 0.000 0.485 170 N N -0.092 118.754 118.700 0.244 0.000 2.331 170 N HA -0.104 4.636 4.740 -0.002 0.000 0.180 170 N C 1.940 177.468 175.510 0.031 0.000 1.019 170 N CA 1.250 54.382 53.050 0.137 0.000 0.881 170 N CB -0.444 38.166 38.487 0.205 0.000 0.972 170 N HN 0.250 nan 8.380 nan 0.000 0.435 171 V N 0.609 120.560 119.914 0.062 0.000 2.488 171 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 171 V C 1.893 177.986 176.094 -0.001 0.000 1.046 171 V CA 0.767 63.098 62.300 0.052 0.000 1.053 171 V CB -0.566 31.318 31.823 0.102 0.000 0.679 171 V HN 0.130 nan 8.190 nan 0.000 0.458 172 F N 1.919 121.689 119.950 -0.300 0.000 2.095 172 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 172 F C 2.283 177.778 175.800 -0.509 0.000 1.104 172 F CA 2.235 59.925 58.000 -0.515 0.000 1.232 172 F CB -0.627 37.693 39.000 -1.132 0.000 0.987 172 F HN 0.119 nan 8.300 nan 0.000 0.475 173 V N -1.729 117.773 119.914 -0.687 0.000 2.626 173 V HA -0.210 3.909 4.120 -0.002 0.000 0.252 173 V C 2.247 178.109 176.094 -0.387 0.000 1.067 173 V CA 2.146 64.061 62.300 -0.642 0.000 1.081 173 V CB -1.037 30.522 31.823 -0.439 0.000 0.686 173 V HN 0.460 nan 8.190 nan 0.000 0.468 174 D N 0.736 121.010 120.400 -0.210 0.000 2.117 174 D HA -0.219 4.420 4.640 -0.002 0.000 0.198 174 D C 1.733 177.876 176.300 -0.262 0.000 0.982 174 D CA 1.816 55.749 54.000 -0.112 0.000 0.828 174 D CB -0.021 40.816 40.800 0.061 0.000 0.967 174 D HN 0.481 nan 8.370 nan 0.000 0.464 175 D N 0.447 120.721 120.400 -0.209 0.000 2.117 175 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 175 D C 2.303 178.449 176.300 -0.256 0.000 0.987 175 D CA 0.500 54.395 54.000 -0.176 0.000 0.829 175 D CB -0.302 40.448 40.800 -0.084 0.000 0.961 175 D HN 0.378 nan 8.370 nan 0.000 0.460 176 I N 1.110 121.446 120.570 -0.390 0.000 2.179 176 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 176 I C 2.477 178.381 176.117 -0.355 0.000 1.088 176 I CA 1.057 62.118 61.300 -0.398 0.000 1.357 176 I CB -0.223 37.420 38.000 -0.596 0.000 1.051 176 I HN -0.074 nan 8.210 nan 0.000 0.409 177 A N 0.902 123.434 122.820 -0.480 0.000 1.883 177 A HA -0.273 4.047 4.320 -0.002 0.000 0.217 177 A C 2.429 179.708 177.584 -0.508 0.000 1.186 177 A CA 2.066 53.742 52.037 -0.602 0.000 0.624 177 A CB -0.712 17.645 19.000 -1.071 0.000 0.822 177 A HN 0.397 nan 8.150 nan 0.000 0.444 178 R N -0.334 119.876 120.500 -0.484 0.000 2.081 178 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 178 R C 2.244 178.496 176.300 -0.080 0.000 1.131 178 R CA 1.599 57.540 56.100 -0.265 0.000 0.960 178 R CB -0.466 29.725 30.300 -0.182 0.000 0.856 178 R HN 0.410 nan 8.270 nan 0.000 0.436 179 A N 0.977 123.760 122.820 -0.062 0.000 1.877 179 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 179 A C 2.241 179.900 177.584 0.125 0.000 1.186 179 A CA 1.707 53.791 52.037 0.078 0.000 0.620 179 A CB -0.456 18.538 19.000 -0.009 0.000 0.822 179 A HN 0.402 nan 8.150 nan 0.000 0.443 180 M N -0.873 118.755 119.600 0.046 0.000 2.296 180 M HA -0.001 4.478 4.480 -0.002 0.000 0.265 180 M C 1.909 178.352 176.300 0.238 0.000 1.064 180 M CA 0.977 56.372 55.300 0.157 0.000 1.109 180 M CB -0.356 32.318 32.600 0.123 0.000 1.396 180 M HN 0.345 nan 8.290 nan 0.000 0.430 181 L N -0.469 120.829 121.223 0.125 0.000 2.217 181 L HA -0.156 4.183 4.340 -0.002 0.000 0.211 181 L C 1.866 178.767 176.870 0.052 0.000 1.107 181 L CA 1.118 56.037 54.840 0.131 0.000 0.783 181 L CB -0.127 41.954 42.059 0.037 0.000 0.919 181 L HN 0.386 nan 8.230 nan 0.000 0.442 182 Q N -2.182 117.629 119.800 0.017 0.000 2.164 182 Q HA 0.225 4.564 4.340 -0.002 0.000 0.226 182 Q C -0.450 175.267 176.000 -0.471 0.000 0.813 182 Q CA 0.000 55.681 55.803 -0.204 0.000 0.978 182 Q CB 1.158 29.712 28.738 -0.305 0.000 1.149 182 Q HN 0.419 nan 8.270 nan 0.000 0.489 183 H N -0.873 118.345 119.070 0.246 0.000 2.930 183 H HA 0.262 4.818 4.556 -0.001 0.000 0.371 183 H C -0.065 175.220 175.328 -0.071 0.000 1.169 183 H CA -0.485 55.638 56.048 0.126 0.000 1.157 183 H CB 1.938 31.709 29.762 0.016 0.000 1.789 183 H HN -0.055 nan 8.280 nan 0.000 0.547 184 R N 1.172 121.348 120.500 -0.540 0.000 2.127 184 R HA 0.127 4.466 4.340 -0.002 0.000 0.217 184 R C -0.360 175.736 176.300 -0.339 0.000 1.074 184 R CA 0.617 56.114 56.100 -1.005 0.000 0.991 184 R CB 0.496 29.945 30.300 -1.417 0.000 0.895 184 R HN 0.223 nan 8.270 nan 0.000 0.450 185 V N 2.172 121.984 119.914 -0.171 0.000 2.444 185 V HA 0.406 4.525 4.120 -0.002 0.000 0.294 185 V C -0.564 175.516 176.094 -0.023 0.000 1.022 185 V CA -0.650 61.589 62.300 -0.100 0.000 0.850 185 V CB 1.769 33.529 31.823 -0.105 0.000 0.992 185 V HN 0.102 nan 8.190 nan 0.000 0.426 186 I N 4.672 125.220 120.570 -0.036 0.000 2.582 186 I HA 0.572 4.741 4.170 -0.002 0.000 0.292 186 I C -0.750 175.338 176.117 -0.048 0.000 1.066 186 I CA -0.907 60.384 61.300 -0.014 0.000 1.053 186 I CB 2.452 40.447 38.000 -0.008 0.000 1.241 186 I HN 0.258 nan 8.210 nan 0.000 0.421 187 V N 6.716 126.616 119.914 -0.024 0.000 2.513 187 V HA 0.495 4.614 4.120 -0.002 0.000 0.299 187 V C -0.215 175.862 176.094 -0.029 0.000 1.035 187 V CA -0.496 61.748 62.300 -0.094 0.000 0.889 187 V CB 2.221 33.919 31.823 -0.208 0.000 0.988 187 V HN 0.459 nan 8.190 nan 0.000 0.440 188 I N 3.732 124.298 120.570 -0.007 0.000 2.382 188 I HA 0.344 4.513 4.170 -0.002 0.000 0.286 188 I C -0.583 175.595 176.117 0.102 0.000 1.002 188 I CA -0.310 61.047 61.300 0.095 0.000 1.135 188 I CB 1.607 39.707 38.000 0.166 0.000 1.288 188 I HN 0.529 nan 8.210 nan 0.000 0.448 189 D N 5.832 126.316 120.400 0.140 0.000 2.428 189 D HA 0.203 4.842 4.640 -0.002 0.000 0.221 189 D C -0.462 175.976 176.300 0.229 0.000 1.123 189 D CA 0.474 54.583 54.000 0.183 0.000 0.869 189 D CB 0.946 41.907 40.800 0.269 0.000 1.032 189 D HN 0.552 nan 8.370 nan 0.000 0.506 190 S N 3.099 118.901 115.700 0.171 0.000 3.542 190 S HA -0.172 4.297 4.470 -0.002 0.000 0.793 190 S C 0.372 175.073 174.600 0.168 0.000 0.495 190 S CA -0.508 57.774 58.200 0.138 0.000 1.474 190 S CB -1.002 62.252 63.200 0.089 0.000 0.927 190 S HN 0.495 nan 8.310 nan 0.000 1.064 191 L N 5.312 126.634 121.223 0.166 0.000 2.558 191 L HA 0.328 4.667 4.340 -0.002 0.000 0.225 191 L C 2.006 178.978 176.870 0.169 0.000 1.128 191 L CA 1.345 56.309 54.840 0.207 0.000 0.868 191 L CB -0.323 41.838 42.059 0.170 0.000 1.006 191 L HN 0.676 nan 8.230 nan 0.000 0.454 192 K N -0.449 120.018 120.400 0.112 0.000 2.089 192 K HA -0.229 4.090 4.320 -0.002 0.000 0.210 192 K C 1.427 178.070 176.600 0.073 0.000 1.048 192 K CA 1.921 58.252 56.287 0.073 0.000 0.926 192 K CB -0.155 32.364 32.500 0.031 0.000 0.714 192 K HN 0.320 nan 8.250 nan 0.000 0.448 193 N N -0.059 118.682 118.700 0.068 0.000 2.463 193 N HA -0.078 4.661 4.740 -0.002 0.000 0.181 193 N C 1.436 177.092 175.510 0.243 0.000 1.078 193 N CA 0.531 53.625 53.050 0.073 0.000 0.902 193 N CB 0.359 38.759 38.487 -0.144 0.000 0.970 193 N HN 0.134 nan 8.380 nan 0.000 0.451 194 V N -2.006 118.104 119.914 0.326 0.000 2.951 194 V HA 0.129 4.248 4.120 -0.002 0.000 0.255 194 V C 1.013 177.230 176.094 0.205 0.000 1.088 194 V CA 0.581 63.093 62.300 0.353 0.000 1.109 194 V CB -0.134 31.955 31.823 0.442 0.000 0.724 194 V HN -0.075 nan 8.190 nan 0.000 0.471 208 S N 5.057 120.722 115.700 -0.060 0.000 2.589 208 S HA 0.256 4.725 4.470 -0.002 0.000 0.265 208 S C 1.096 175.658 174.600 -0.062 0.000 1.342 208 S CA -0.138 58.001 58.200 -0.101 0.000 1.005 208 S CB 1.634 64.701 63.200 -0.222 0.000 0.909 208 S HN 0.856 nan 8.310 nan 0.000 0.555 209 R N 1.099 121.571 120.500 -0.048 0.000 2.073 209 R HA -0.057 4.282 4.340 -0.002 0.000 0.234 209 R C 2.427 178.764 176.300 0.061 0.000 1.134 209 R CA 1.644 57.758 56.100 0.024 0.000 0.952 209 R CB -1.322 28.983 30.300 0.008 0.000 0.850 209 R HN 0.894 nan 8.270 nan 0.000 0.433 210 G N -0.239 108.525 108.800 -0.061 0.000 2.442 210 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 210 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 210 G C 1.458 176.303 174.900 -0.092 0.000 1.141 210 G CA 0.792 45.863 45.100 -0.049 0.000 0.763 210 G HN 0.489 nan 8.290 nan 0.000 0.554 211 A N 0.199 122.806 122.820 -0.356 0.000 1.929 211 A HA 0.155 4.474 4.320 -0.002 0.000 0.216 211 A C 2.125 179.767 177.584 0.097 0.000 1.176 211 A CA 1.417 53.388 52.037 -0.110 0.000 0.628 211 A CB -0.447 18.466 19.000 -0.145 0.000 0.816 211 A HN 0.422 nan 8.150 nan 0.000 0.444 212 F N 1.272 121.211 119.950 -0.019 0.000 2.146 212 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 212 F C 1.677 177.502 175.800 0.042 0.000 1.096 212 F CA 1.921 59.931 58.000 0.017 0.000 1.275 212 F CB -0.141 38.859 39.000 -0.000 0.000 1.008 212 F HN 0.207 nan 8.300 nan 0.000 0.480 213 D N 0.655 121.103 120.400 0.081 0.000 2.117 213 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 213 D C 2.260 178.529 176.300 -0.052 0.000 0.987 213 D CA 1.338 55.339 54.000 0.002 0.000 0.829 213 D CB -0.681 40.188 40.800 0.115 0.000 0.961 213 D HN 0.318 nan 8.370 nan 0.000 0.460 214 L N 0.642 121.895 121.223 0.050 0.000 1.989 214 L HA -0.166 4.173 4.340 -0.002 0.000 0.211 214 L C 2.053 178.906 176.870 -0.028 0.000 1.071 214 L CA 1.359 56.228 54.840 0.049 0.000 0.749 214 L CB -0.577 41.603 42.059 0.202 0.000 0.890 214 L HN -0.000 nan 8.230 nan 0.000 0.431 215 L N -0.491 120.702 121.223 -0.050 0.000 2.079 215 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 215 L C 2.771 179.550 176.870 -0.151 0.000 1.081 215 L CA 2.081 56.872 54.840 -0.082 0.000 0.752 215 L CB -1.928 40.078 42.059 -0.089 0.000 0.896 215 L HN 0.642 nan 8.230 nan 0.000 0.433 216 S N -2.075 113.463 115.700 -0.270 0.000 2.470 216 S HA -0.053 4.417 4.470 -0.002 0.000 0.225 216 S C 1.350 175.878 174.600 -0.120 0.000 1.006 216 S CA 0.554 58.606 58.200 -0.246 0.000 0.934 216 S CB 0.069 63.015 63.200 -0.423 0.000 0.778 216 S HN 0.375 nan 8.310 nan 0.000 0.517 217 D N 1.182 121.525 120.400 -0.094 0.000 2.323 217 D HA 0.228 4.867 4.640 -0.002 0.000 0.218 217 D C 1.791 178.067 176.300 -0.041 0.000 0.973 217 D CA 0.272 54.242 54.000 -0.050 0.000 0.890 217 D CB -0.327 40.444 40.800 -0.049 0.000 1.011 217 D HN 0.396 nan 8.370 nan 0.000 0.499 218 I N 1.472 122.010 120.570 -0.054 0.000 2.194 218 I HA -0.224 3.945 4.170 -0.002 0.000 0.246 218 I C 2.160 178.272 176.117 -0.008 0.000 1.093 218 I CA 1.631 62.903 61.300 -0.047 0.000 1.355 218 I CB -0.092 37.870 38.000 -0.062 0.000 1.046 218 I HN -0.006 nan 8.210 nan 0.000 0.413 219 G N -0.033 108.764 108.800 -0.005 0.000 2.446 219 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 219 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 219 G C 1.720 176.639 174.900 0.032 0.000 1.168 219 G CA 0.792 45.897 45.100 0.007 0.000 0.771 219 G HN 0.571 nan 8.290 nan 0.000 0.551 220 A N 0.306 123.153 122.820 0.044 0.000 1.930 220 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 220 A C 2.470 180.158 177.584 0.174 0.000 1.175 220 A CA 1.706 53.794 52.037 0.086 0.000 0.627 220 A CB -0.328 18.723 19.000 0.085 0.000 0.815 220 A HN 0.384 nan 8.150 nan 0.000 0.443 221 M N -0.497 119.200 119.600 0.163 0.000 2.080 221 M HA -0.173 4.306 4.480 -0.002 0.000 0.260 221 M C 2.532 179.106 176.300 0.458 0.000 1.068 221 M CA 1.632 57.115 55.300 0.304 0.000 1.109 221 M CB -0.370 32.226 32.600 -0.007 0.000 1.342 221 M HN 0.484 nan 8.290 nan 0.000 0.405 222 A N 0.075 123.029 122.820 0.223 0.000 1.873 222 A HA 0.005 4.324 4.320 -0.002 0.000 0.215 222 A C 2.336 179.999 177.584 0.131 0.000 1.186 222 A CA 1.729 53.879 52.037 0.187 0.000 0.616 222 A CB -0.983 18.070 19.000 0.090 0.000 0.823 222 A HN 0.491 nan 8.150 nan 0.000 0.442 223 A N -0.554 122.302 122.820 0.061 0.000 1.972 223 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 223 A C 2.404 179.921 177.584 -0.112 0.000 1.169 223 A CA 2.040 54.039 52.037 -0.062 0.000 0.635 223 A CB -0.748 18.207 19.000 -0.076 0.000 0.810 223 A HN 0.439 nan 8.150 nan 0.000 0.446 224 S N -0.880 114.862 115.700 0.069 0.000 2.383 224 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 224 S C 2.063 176.738 174.600 0.125 0.000 1.026 224 S CA 1.531 59.795 58.200 0.108 0.000 0.981 224 S CB -0.228 63.076 63.200 0.172 0.000 0.818 224 S HN 0.654 nan 8.310 nan 0.000 0.472 225 R N 0.978 121.532 120.500 0.089 0.000 2.193 225 R HA 0.101 4.441 4.340 -0.002 0.000 0.213 225 R C 1.278 177.767 176.300 0.315 0.000 1.055 225 R CA 1.223 57.360 56.100 0.062 0.000 0.995 225 R CB -0.472 29.938 30.300 0.183 0.000 0.893 225 R HN 0.383 nan 8.270 nan 0.000 0.459 226 G N -0.640 108.287 108.800 0.211 0.000 2.132 226 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.234 226 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.234 226 G C 0.258 175.334 174.900 0.293 0.000 0.989 226 G CA 0.260 45.496 45.100 0.227 0.000 0.676 226 G HN 0.595 nan 8.290 nan 0.000 0.522 227 C N -1.146 118.310 119.300 0.260 0.000 2.407 227 C HA 0.927 5.386 4.460 -0.002 0.000 0.366 227 C C 0.672 175.693 174.990 0.052 0.000 1.213 227 C CA -0.895 58.207 59.018 0.139 0.000 2.011 227 C CB 1.857 29.730 27.740 0.221 0.000 2.306 227 C HN 1.089 nan 8.230 nan 0.000 0.527 228 V N 1.613 121.521 119.914 -0.011 0.000 2.604 228 V HA 0.705 4.824 4.120 -0.002 0.000 0.305 228 V C -0.758 175.317 176.094 -0.031 0.000 1.043 228 V CA -0.278 62.011 62.300 -0.019 0.000 0.888 228 V CB 1.891 33.690 31.823 -0.039 0.000 0.995 228 V HN 0.914 nan 8.190 nan 0.000 0.429 229 V N 8.260 128.161 119.914 -0.023 0.000 2.334 229 V HA 0.487 4.606 4.120 -0.002 0.000 0.281 229 V C -0.099 175.967 176.094 -0.048 0.000 1.016 229 V CA -0.333 61.947 62.300 -0.032 0.000 0.832 229 V CB 1.384 33.195 31.823 -0.020 0.000 0.999 229 V HN 0.729 nan 8.190 nan 0.000 0.439 230 I N 4.854 125.375 120.570 -0.081 0.000 2.297 230 I HA 0.675 4.844 4.170 -0.002 0.000 0.291 230 I C 0.448 176.516 176.117 -0.081 0.000 1.033 230 I CA -0.012 61.223 61.300 -0.108 0.000 1.253 230 I CB 1.282 39.167 38.000 -0.193 0.000 1.396 230 I HN 0.637 nan 8.210 nan 0.000 0.476 231 A N 4.802 127.598 122.820 -0.040 0.000 2.343 231 A HA 0.728 5.047 4.320 -0.002 0.000 0.316 231 A C -0.064 177.528 177.584 0.013 0.000 1.104 231 A CA -0.591 51.450 52.037 0.007 0.000 0.768 231 A CB 1.185 20.217 19.000 0.053 0.000 1.213 231 A HN 0.670 nan 8.150 nan 0.000 0.456 232 S N 1.265 116.983 115.700 0.030 0.000 2.562 232 S HA 0.675 5.144 4.470 -0.002 0.000 0.275 232 S C -0.611 174.033 174.600 0.073 0.000 1.281 232 S CA -0.456 57.772 58.200 0.046 0.000 1.045 232 S CB 1.192 64.426 63.200 0.056 0.000 0.962 232 S HN 1.331 nan 8.310 nan 0.000 0.503 233 L N 2.467 123.736 121.223 0.077 0.000 2.555 233 L HA 0.510 4.849 4.340 -0.002 0.000 0.264 233 L C -1.551 175.365 176.870 0.076 0.000 0.972 233 L CA -0.454 54.432 54.840 0.077 0.000 0.876 233 L CB 1.247 43.350 42.059 0.074 0.000 1.216 233 L HN 0.754 nan 8.230 nan 0.000 0.415 234 N N 6.386 125.126 118.700 0.067 0.000 2.430 234 N HA 0.404 5.143 4.740 -0.002 0.000 0.265 234 N C -1.818 173.720 175.510 0.047 0.000 1.100 234 N CA -1.062 52.023 53.050 0.059 0.000 0.961 234 N CB 1.197 39.713 38.487 0.048 0.000 1.075 234 N HN 0.415 nan 8.380 nan 0.000 0.478 235 P HA -0.044 nan 4.420 nan 0.000 0.220 235 P C -0.332 176.983 177.300 0.024 0.000 1.152 235 P CA 0.619 63.739 63.100 0.034 0.000 0.812 235 P CB -0.169 31.549 31.700 0.030 0.000 0.792 236 T N -1.067 113.500 114.554 0.021 0.000 2.576 236 T HA 0.155 4.504 4.350 -0.002 0.000 0.251 236 T C 0.233 174.940 174.700 0.012 0.000 1.050 236 T CA 0.147 62.255 62.100 0.013 0.000 1.286 236 T CB -1.191 67.683 68.868 0.011 0.000 1.028 236 T HN 0.145 nan 8.240 nan 0.000 0.509 237 S N 3.114 118.820 115.700 0.011 0.000 2.243 237 S HA 0.108 4.577 4.470 -0.002 0.000 0.296 237 S C -0.753 173.853 174.600 0.009 0.000 0.803 237 S CA -0.891 57.315 58.200 0.010 0.000 0.898 237 S CB -0.070 63.138 63.200 0.014 0.000 1.230 237 S HN 0.699 nan 8.310 nan 0.000 0.420 238 N N 3.814 122.518 118.700 0.006 0.000 3.254 238 N HA 0.110 4.849 4.740 -0.002 0.000 0.308 238 N C -0.854 174.660 175.510 0.007 0.000 1.281 238 N CA 0.157 53.210 53.050 0.006 0.000 1.212 238 N CB 0.349 38.838 38.487 0.003 0.000 1.478 238 N HN 0.607 nan 8.380 nan 0.000 0.548 239 D N 0.877 121.283 120.400 0.009 0.000 2.378 239 D HA 0.028 4.667 4.640 -0.002 0.000 0.265 239 D C 0.710 177.018 176.300 0.013 0.000 1.229 239 D CA -0.553 53.453 54.000 0.010 0.000 0.914 239 D CB 0.429 41.236 40.800 0.011 0.000 1.140 239 D HN 0.209 nan 8.370 nan 0.000 0.516 240 D N 1.669 122.077 120.400 0.012 0.000 2.421 240 D HA -0.224 4.415 4.640 -0.002 0.000 0.223 240 D C 1.155 177.466 176.300 0.018 0.000 0.979 240 D CA 0.295 54.303 54.000 0.014 0.000 0.959 240 D CB 0.527 41.334 40.800 0.012 0.000 0.874 240 D HN 0.271 nan 8.370 nan 0.000 0.513 241 K N 0.378 120.789 120.400 0.018 0.000 2.211 241 K HA 0.121 4.440 4.320 -0.002 0.000 0.201 241 K C 2.073 178.690 176.600 0.029 0.000 1.052 241 K CA -0.007 56.293 56.287 0.021 0.000 0.973 241 K CB 0.079 32.589 32.500 0.018 0.000 0.766 241 K HN 0.296 nan 8.250 nan 0.000 0.466 242 I N -0.167 120.419 120.570 0.027 0.000 2.556 242 I HA -0.137 4.032 4.170 -0.002 0.000 0.251 242 I C 1.982 178.119 176.117 0.034 0.000 1.105 242 I CA 0.342 61.662 61.300 0.034 0.000 1.436 242 I CB 0.120 38.139 38.000 0.030 0.000 1.139 242 I HN -0.193 nan 8.210 nan 0.000 0.438 243 V N 1.359 121.289 119.914 0.027 0.000 2.469 243 V HA -0.242 3.877 4.120 -0.002 0.000 0.251 243 V C 2.287 178.398 176.094 0.028 0.000 1.064 243 V CA 1.961 64.276 62.300 0.026 0.000 1.066 243 V CB -0.558 31.276 31.823 0.019 0.000 0.667 243 V HN 0.440 nan 8.190 nan 0.000 0.461 244 E N -0.489 119.728 120.200 0.028 0.000 2.216 244 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 244 E C 1.904 178.526 176.600 0.037 0.000 0.988 244 E CA 0.818 57.235 56.400 0.030 0.000 0.834 244 E CB -0.168 29.549 29.700 0.027 0.000 0.772 244 E HN 0.544 nan 8.360 nan 0.000 0.479 245 L N 0.280 121.530 121.223 0.044 0.000 2.179 245 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 245 L C 2.086 178.986 176.870 0.050 0.000 1.096 245 L CA 1.007 55.879 54.840 0.055 0.000 0.779 245 L CB -0.364 41.734 42.059 0.065 0.000 0.922 245 L HN -0.141 nan 8.230 nan 0.000 0.443 246 V N -0.081 119.860 119.914 0.045 0.000 2.307 246 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 246 V C 2.527 178.643 176.094 0.038 0.000 1.045 246 V CA 1.996 64.322 62.300 0.044 0.000 1.024 246 V CB -0.546 31.302 31.823 0.042 0.000 0.651 246 V HN 0.454 nan 8.190 nan 0.000 0.449 247 K N -0.374 120.046 120.400 0.033 0.000 2.147 247 K HA -0.213 4.106 4.320 -0.002 0.000 0.205 247 K C 2.160 178.775 176.600 0.026 0.000 1.049 247 K CA 1.466 57.769 56.287 0.027 0.000 0.936 247 K CB -0.107 32.407 32.500 0.023 0.000 0.722 247 K HN 0.310 nan 8.250 nan 0.000 0.446 248 E N 1.030 121.249 120.200 0.031 0.000 2.076 248 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 248 E C 1.801 178.415 176.600 0.025 0.000 0.979 248 E CA 1.171 57.589 56.400 0.030 0.000 0.807 248 E CB -0.134 29.591 29.700 0.042 0.000 0.761 248 E HN 0.249 nan 8.360 nan 0.000 0.454 249 A N -0.042 122.795 122.820 0.028 0.000 1.908 249 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 249 A C 2.396 179.990 177.584 0.017 0.000 1.181 249 A CA 2.078 54.128 52.037 0.021 0.000 0.627 249 A CB -0.716 18.304 19.000 0.033 0.000 0.818 249 A HN 0.279 nan 8.150 nan 0.000 0.445 250 S N -1.047 114.667 115.700 0.023 0.000 2.406 250 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 250 S C 2.042 176.649 174.600 0.011 0.000 1.020 250 S CA 1.172 59.384 58.200 0.019 0.000 0.965 250 S CB -0.251 62.964 63.200 0.026 0.000 0.798 250 S HN 0.676 nan 8.310 nan 0.000 0.488 251 R N 1.020 121.527 120.500 0.011 0.000 2.062 251 R HA 0.075 4.414 4.340 -0.002 0.000 0.226 251 R C 1.505 177.806 176.300 0.002 0.000 1.125 251 R CA 1.542 57.646 56.100 0.006 0.000 0.966 251 R CB -0.094 30.212 30.300 0.010 0.000 0.861 251 R HN 0.289 nan 8.270 nan 0.000 0.433 252 S N -0.416 115.287 115.700 0.005 0.000 2.520 252 S HA 0.152 4.621 4.470 -0.002 0.000 0.219 252 S C 0.664 175.260 174.600 -0.006 0.000 1.028 252 S CA -0.103 58.098 58.200 0.002 0.000 0.921 252 S CB 0.476 63.682 63.200 0.009 0.000 0.844 252 S HN 0.445 nan 8.310 nan 0.000 0.495 253 N N 0.887 119.582 118.700 -0.009 0.000 2.205 253 N HA 0.224 4.963 4.740 -0.002 0.000 0.201 253 N C -0.656 174.846 175.510 -0.013 0.000 1.128 253 N CA -0.039 52.999 53.050 -0.019 0.000 0.867 253 N CB 0.711 39.180 38.487 -0.031 0.000 0.996 253 N HN 0.004 nan 8.380 nan 0.000 0.503 254 S N -0.647 115.047 115.700 -0.009 0.000 2.475 254 S HA 0.226 4.695 4.470 -0.002 0.000 0.298 254 S C 0.888 175.476 174.600 -0.019 0.000 1.119 254 S CA -0.666 57.528 58.200 -0.009 0.000 1.085 254 S CB 1.925 65.123 63.200 -0.003 0.000 1.028 254 S HN 0.070 nan 8.310 nan 0.000 0.489 255 T N 1.888 116.429 114.554 -0.021 0.000 2.896 255 T HA 0.101 4.450 4.350 -0.002 0.000 0.263 255 T C 0.521 175.195 174.700 -0.044 0.000 1.050 255 T CA 0.681 62.760 62.100 -0.036 0.000 1.140 255 T CB 0.110 68.957 68.868 -0.034 0.000 0.877 255 T HN 0.500 nan 8.240 nan 0.000 0.457 256 S N 0.152 115.838 115.700 -0.024 0.000 2.595 256 S HA 0.745 5.215 4.470 -0.002 0.000 0.281 256 S C -1.619 172.974 174.600 -0.012 0.000 1.117 256 S CA -0.800 57.387 58.200 -0.022 0.000 0.873 256 S CB 2.465 65.671 63.200 0.009 0.000 1.108 256 S HN 0.199 nan 8.310 nan 0.000 0.477 257 L N 1.966 123.180 121.223 -0.015 0.000 2.410 257 L HA 0.770 5.109 4.340 -0.002 0.000 0.270 257 L C -1.688 175.186 176.870 0.006 0.000 0.983 257 L CA -0.431 54.410 54.840 0.000 0.000 0.822 257 L CB 1.867 43.927 42.059 0.001 0.000 1.285 257 L HN 0.491 nan 8.230 nan 0.000 0.409 258 V N 6.473 126.407 119.914 0.033 0.000 2.376 258 V HA 0.529 4.648 4.120 -0.002 0.000 0.287 258 V C -0.396 175.829 176.094 0.219 0.000 1.015 258 V CA -0.401 61.942 62.300 0.071 0.000 0.834 258 V CB 1.460 33.261 31.823 -0.035 0.000 1.001 258 V HN 0.700 nan 8.190 nan 0.000 0.428 259 I N 4.287 125.016 120.570 0.265 0.000 2.608 259 I HA 0.606 4.775 4.170 -0.002 0.000 0.295 259 I C 0.681 176.910 176.117 0.186 0.000 1.049 259 I CA -0.178 61.277 61.300 0.259 0.000 1.063 259 I CB 2.413 40.470 38.000 0.095 0.000 1.248 259 I HN 0.741 nan 8.210 nan 0.000 0.424 260 S N 4.109 119.729 115.700 -0.134 0.000 2.589 260 S HA 0.465 4.934 4.470 -0.002 0.000 0.265 260 S C 0.173 174.563 174.600 -0.350 0.000 1.342 260 S CA -0.002 57.768 58.200 -0.717 0.000 1.005 260 S CB 1.206 63.772 63.200 -1.056 0.000 0.909 260 S HN 0.777 nan 8.310 nan 0.000 0.555 261 T N -2.035 112.294 114.554 -0.375 0.000 2.718 261 T HA 0.465 4.814 4.350 -0.002 0.000 0.267 261 T C 0.094 174.686 174.700 -0.180 0.000 0.957 261 T CA -0.582 61.396 62.100 -0.204 0.000 1.025 261 T CB 0.270 69.053 68.868 -0.142 0.000 1.355 261 T HN 0.361 nan 8.240 nan 0.000 0.572 262 D N 0.037 120.368 120.400 -0.115 0.000 2.178 262 D HA 0.080 4.719 4.640 -0.002 0.000 0.202 262 D C 0.600 176.847 176.300 -0.087 0.000 0.974 262 D CA 0.738 54.685 54.000 -0.087 0.000 0.841 262 D CB -0.250 40.516 40.800 -0.056 0.000 0.953 262 D HN 0.324 nan 8.370 nan 0.000 0.478 263 V N 2.347 122.204 119.914 -0.094 0.000 2.432 263 V HA 0.081 4.200 4.120 -0.002 0.000 0.275 263 V C -0.096 175.934 176.094 -0.108 0.000 1.043 263 V CA -0.849 61.407 62.300 -0.074 0.000 0.925 263 V CB 1.470 33.267 31.823 -0.044 0.000 0.985 263 V HN -0.068 nan 8.190 nan 0.000 0.466 264 D N 3.840 124.197 120.400 -0.072 0.000 2.458 264 D HA 0.376 5.015 4.640 -0.002 0.000 0.243 264 D C 1.205 177.482 176.300 -0.039 0.000 1.146 264 D CA 1.720 55.682 54.000 -0.064 0.000 0.877 264 D CB 1.075 41.872 40.800 -0.004 0.000 1.176 264 D HN 0.940 nan 8.370 nan 0.000 0.461 265 G N 2.330 111.095 108.800 -0.059 0.000 2.217 265 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.246 265 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.246 265 G C 0.379 175.303 174.900 0.041 0.000 0.990 265 G CA 0.288 45.407 45.100 0.031 0.000 0.627 265 G HN 0.586 nan 8.290 nan 0.000 0.522 266 E N -0.387 119.745 120.200 -0.114 0.000 2.191 266 E HA 0.590 4.939 4.350 -0.002 0.000 0.278 266 E C -0.766 175.715 176.600 -0.199 0.000 0.972 266 E CA -1.096 55.283 56.400 -0.035 0.000 0.804 266 E CB 0.858 30.539 29.700 -0.031 0.000 1.110 266 E HN 0.275 nan 8.360 nan 0.000 0.394 267 W N 1.510 122.792 121.300 -0.030 0.000 2.962 267 W HA 0.353 5.012 4.660 -0.001 0.000 0.341 267 W C -0.656 175.826 176.519 -0.063 0.000 1.155 267 W CA -0.596 56.724 57.345 -0.042 0.000 1.165 267 W CB 1.557 30.989 29.460 -0.046 0.000 1.435 267 W HN 0.355 nan 8.180 nan 0.000 0.546 268 Q N 1.308 121.208 119.800 0.167 0.000 2.316 268 Q HA 0.618 4.957 4.340 -0.002 0.000 0.264 268 Q C -1.083 174.894 176.000 -0.038 0.000 0.987 268 Q CA -1.053 54.761 55.803 0.019 0.000 0.852 268 Q CB 2.738 31.473 28.738 -0.004 0.000 1.287 268 Q HN 0.214 nan 8.270 nan 0.000 0.448 269 V N 3.820 123.593 119.914 -0.236 0.000 2.370 269 V HA 0.341 4.460 4.120 -0.002 0.000 0.283 269 V C -0.782 175.164 176.094 -0.247 0.000 1.023 269 V CA -0.694 61.424 62.300 -0.303 0.000 0.857 269 V CB 1.127 32.551 31.823 -0.665 0.000 0.985 269 V HN 0.545 nan 8.190 nan 0.000 0.443 270 L N 4.765 125.912 121.223 -0.125 0.000 2.319 270 L HA 0.609 4.948 4.340 -0.002 0.000 0.281 270 L C 0.296 177.111 176.870 -0.091 0.000 1.005 270 L CA 0.229 55.013 54.840 -0.093 0.000 0.828 270 L CB 1.904 43.929 42.059 -0.058 0.000 1.227 270 L HN 0.620 nan 8.230 nan 0.000 0.415 271 T N 3.072 117.557 114.554 -0.115 0.000 2.792 271 T HA 0.489 4.838 4.350 -0.002 0.000 0.280 271 T C 0.132 174.699 174.700 -0.223 0.000 0.990 271 T CA -0.710 61.297 62.100 -0.156 0.000 0.960 271 T CB 1.082 69.837 68.868 -0.188 0.000 0.939 271 T HN 0.315 nan 8.240 nan 0.000 0.439 272 R N 1.930 122.308 120.500 -0.203 0.000 2.234 272 R HA 0.264 4.603 4.340 -0.002 0.000 0.324 272 R C 1.466 177.544 176.300 -0.370 0.000 1.054 272 R CA -0.215 55.755 56.100 -0.216 0.000 0.912 272 R CB 0.476 30.696 30.300 -0.133 0.000 1.030 272 R HN 0.786 nan 8.270 nan 0.000 0.455 273 T N -0.869 113.393 114.554 -0.487 0.000 3.100 273 T HA 0.239 4.588 4.350 -0.002 0.000 0.253 273 T C 0.882 175.350 174.700 -0.386 0.000 1.118 273 T CA 0.247 61.876 62.100 -0.785 0.000 1.058 273 T CB 0.438 68.733 68.868 -0.955 0.000 0.953 273 T HN 0.712 nan 8.240 nan 0.000 0.515 274 G N 0.477 109.149 108.800 -0.214 0.000 2.337 274 G HA2 0.257 4.216 3.960 -0.002 0.000 0.298 274 G HA3 0.257 4.216 3.960 -0.002 0.000 0.298 274 G C -1.742 173.123 174.900 -0.059 0.000 1.335 274 G CA -0.974 44.059 45.100 -0.111 0.000 0.875 274 G HN 0.308 nan 8.290 nan 0.000 0.579 275 E N 0.091 120.274 120.200 -0.030 0.000 2.493 275 E HA 0.384 4.733 4.350 -0.002 0.000 0.255 275 E C 1.457 178.069 176.600 0.019 0.000 0.999 275 E CA 1.249 57.650 56.400 0.002 0.000 0.934 275 E CB -0.135 29.575 29.700 0.017 0.000 0.940 275 E HN 2.205 nan 8.360 nan 0.000 0.473 276 G N 3.937 112.755 108.800 0.030 0.000 2.189 276 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.267 276 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.267 276 G C 0.221 175.146 174.900 0.041 0.000 0.975 276 G CA 0.622 45.752 45.100 0.050 0.000 0.644 276 G HN 0.462 nan 8.290 nan 0.000 0.537 277 L N -0.641 120.594 121.223 0.020 0.000 2.416 277 L HA 0.540 4.879 4.340 -0.002 0.000 0.263 277 L C 1.059 177.930 176.870 0.002 0.000 1.065 277 L CA -1.047 53.813 54.840 0.033 0.000 0.798 277 L CB 0.576 42.660 42.059 0.042 0.000 1.267 277 L HN 0.124 nan 8.230 nan 0.000 0.467 278 Q N 0.368 120.180 119.800 0.020 0.000 2.340 278 Q HA 0.237 4.576 4.340 -0.002 0.000 0.249 278 Q C -0.644 175.320 176.000 -0.060 0.000 0.957 278 Q CA -0.198 55.603 55.803 -0.003 0.000 0.882 278 Q CB 1.019 29.774 28.738 0.029 0.000 1.235 278 Q HN 0.337 nan 8.270 nan 0.000 0.439 279 R N 1.803 122.268 120.500 -0.060 0.000 2.390 279 R HA 0.346 4.685 4.340 -0.002 0.000 0.291 279 R C -0.531 175.725 176.300 -0.073 0.000 1.070 279 R CA -0.192 55.853 56.100 -0.092 0.000 1.014 279 R CB 0.530 30.790 30.300 -0.067 0.000 1.007 279 R HN 0.468 nan 8.270 nan 0.000 0.466 280 L N 0.697 121.859 121.223 -0.102 0.000 2.334 280 L HA 0.529 4.868 4.340 -0.002 0.000 0.270 280 L C 0.380 177.230 176.870 -0.033 0.000 1.018 280 L CA -0.590 54.224 54.840 -0.044 0.000 0.811 280 L CB 2.038 44.075 42.059 -0.037 0.000 1.271 280 L HN 0.538 nan 8.230 nan 0.000 0.443 281 T N 0.383 114.941 114.554 0.007 0.000 2.916 281 T HA 0.577 4.926 4.350 -0.002 0.000 0.305 281 T C -1.424 173.303 174.700 0.045 0.000 1.119 281 T CA -0.460 61.627 62.100 -0.021 0.000 1.008 281 T CB 0.967 69.821 68.868 -0.024 0.000 1.129 281 T HN 0.854 nan 8.240 nan 0.000 0.480 282 H N 0.258 119.261 119.070 -0.111 0.000 3.014 282 H HA 0.555 5.110 4.556 -0.002 0.000 0.337 282 H C -1.590 173.684 175.328 -0.091 0.000 1.320 282 H CA -0.750 55.207 56.048 -0.152 0.000 1.128 282 H CB 1.151 30.647 29.762 -0.443 0.000 1.862 282 H HN 0.526 nan 8.280 nan 0.000 0.536 283 T N 1.899 116.502 114.554 0.081 0.000 2.925 283 T HA 0.467 4.816 4.350 -0.002 0.000 0.285 283 T C -0.452 174.346 174.700 0.163 0.000 1.021 283 T CA -0.658 61.487 62.100 0.075 0.000 1.042 283 T CB 1.246 70.165 68.868 0.085 0.000 1.037 283 T HN 0.250 nan 8.240 nan 0.000 0.481 284 L N 2.971 124.293 121.223 0.165 0.000 2.365 284 L HA 0.495 4.834 4.340 -0.002 0.000 0.273 284 L C -0.490 176.488 176.870 0.181 0.000 1.000 284 L CA -0.561 54.400 54.840 0.202 0.000 0.819 284 L CB 2.002 44.174 42.059 0.188 0.000 1.284 284 L HN 0.484 nan 8.230 nan 0.000 0.418 285 Q N 1.852 121.730 119.800 0.130 0.000 2.274 285 Q HA 0.775 5.114 4.340 -0.002 0.000 0.260 285 Q C -0.325 175.543 176.000 -0.220 0.000 0.974 285 Q CA -0.440 55.397 55.803 0.055 0.000 0.876 285 Q CB 2.226 31.064 28.738 0.166 0.000 1.297 285 Q HN 0.757 nan 8.270 nan 0.000 0.446 286 T N -2.061 112.318 114.554 -0.292 0.000 2.883 286 T HA 0.872 5.221 4.350 -0.002 0.000 0.296 286 T C -0.521 173.928 174.700 -0.418 0.000 1.117 286 T CA -0.749 61.065 62.100 -0.478 0.000 1.006 286 T CB 1.738 70.494 68.868 -0.185 0.000 1.191 286 T HN 0.569 nan 8.240 nan 0.000 0.508 287 S N 0.017 115.511 115.700 -0.344 0.000 2.570 287 S HA 0.663 5.132 4.470 -0.002 0.000 0.270 287 S C -1.841 172.669 174.600 -0.150 0.000 1.149 287 S CA -1.028 57.113 58.200 -0.099 0.000 0.837 287 S CB 0.760 64.075 63.200 0.192 0.000 1.124 287 S HN 0.726 nan 8.310 nan 0.000 0.465 288 Y N 0.659 121.001 120.300 0.070 0.000 2.352 288 Y HA 0.707 5.256 4.550 -0.002 0.000 0.326 288 Y C 1.225 177.154 175.900 0.047 0.000 1.166 288 Y CA 0.550 58.682 58.100 0.054 0.000 1.182 288 Y CB 1.595 40.083 38.460 0.046 0.000 1.216 288 Y HN 1.104 nan 8.280 nan 0.000 0.474 289 G N 0.820 109.743 108.800 0.205 0.000 3.099 289 G HA2 0.315 4.274 3.960 -0.002 0.000 0.151 289 G HA3 0.315 4.274 3.960 -0.002 0.000 0.151 289 G C -0.808 174.128 174.900 0.061 0.000 1.265 289 G CA -0.773 44.391 45.100 0.107 0.000 0.981 289 G HN 0.542 nan 8.290 nan 0.000 0.601 290 E N 0.234 120.417 120.200 -0.029 0.000 2.373 290 E HA 0.190 4.539 4.350 -0.002 0.000 0.263 290 E C -0.333 176.187 176.600 -0.133 0.000 1.073 290 E CA -0.336 55.943 56.400 -0.202 0.000 0.894 290 E CB 0.305 29.767 29.700 -0.397 0.000 1.008 290 E HN 0.490 nan 8.360 nan 0.000 0.420 291 H N 1.019 120.109 119.070 0.033 0.000 2.655 291 H HA -0.168 4.387 4.556 -0.002 0.000 0.313 291 H C 0.047 175.399 175.328 0.041 0.000 1.141 291 H CA 0.757 56.818 56.048 0.021 0.000 1.138 291 H CB -2.080 27.692 29.762 0.016 0.000 1.446 291 H HN 0.588 nan 8.280 nan 0.000 0.415 292 S N -2.924 112.851 115.700 0.125 0.000 3.445 292 S HA -0.179 4.290 4.470 -0.002 0.000 0.319 292 S C 0.774 175.550 174.600 0.293 0.000 1.209 292 S CA 0.709 59.020 58.200 0.185 0.000 0.934 292 S CB -1.244 62.009 63.200 0.089 0.000 0.999 292 S HN 0.393 nan 8.310 nan 0.000 0.582 293 V N 1.804 121.850 119.914 0.221 0.000 2.455 293 V HA 0.379 4.498 4.120 -0.002 0.000 0.273 293 V C 0.318 176.496 176.094 0.140 0.000 1.045 293 V CA -0.291 62.101 62.300 0.153 0.000 0.976 293 V CB 1.239 33.128 31.823 0.110 0.000 0.993 293 V HN 0.428 nan 8.190 nan 0.000 0.475 294 L N 5.685 126.936 121.223 0.047 0.000 2.325 294 L HA 0.623 4.962 4.340 -0.002 0.000 0.279 294 L C 0.280 177.095 176.870 -0.093 0.000 1.054 294 L CA 0.732 55.492 54.840 -0.133 0.000 0.804 294 L CB 1.926 43.826 42.059 -0.265 0.000 1.200 294 L HN 0.693 nan 8.230 nan 0.000 0.436 295 T N 5.422 119.915 114.554 -0.101 0.000 2.824 295 T HA 0.544 4.893 4.350 -0.002 0.000 0.282 295 T C -0.273 174.384 174.700 -0.072 0.000 0.993 295 T CA -0.243 61.845 62.100 -0.021 0.000 0.967 295 T CB 0.941 69.861 68.868 0.086 0.000 0.960 295 T HN 0.378 nan 8.240 nan 0.000 0.441 296 I N 4.260 124.840 120.570 0.016 0.000 2.325 296 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 296 I C 0.344 176.582 176.117 0.202 0.000 1.019 296 I CA -0.866 60.463 61.300 0.048 0.000 1.302 296 I CB 0.509 38.609 38.000 0.168 0.000 1.401 296 I HN 0.535 nan 8.210 nan 0.000 0.485 297 H N 4.784 123.923 119.070 0.115 0.000 2.790 297 H HA 0.150 4.705 4.556 -0.002 0.000 0.358 297 H C 0.749 176.097 175.328 0.034 0.000 1.103 297 H CA -0.138 55.953 56.048 0.072 0.000 1.426 297 H CB 0.792 30.589 29.762 0.058 0.000 1.424 297 H HN 0.563 nan 8.280 nan 0.000 0.599 298 T N 0.691 115.297 114.554 0.087 0.000 3.401 298 T HA -0.002 4.347 4.350 -0.002 0.000 0.225 298 T C 1.217 175.893 174.700 -0.040 0.000 0.961 298 T CA 0.404 62.453 62.100 -0.084 0.000 1.429 298 T CB 0.095 68.841 68.868 -0.203 0.000 1.213 298 T HN 0.531 nan 8.240 nan 0.000 0.440 307 A N 1.378 124.224 122.820 0.042 0.000 2.354 307 A HA 0.642 4.961 4.320 -0.002 0.000 0.269 307 A C -0.122 177.472 177.584 0.017 0.000 1.109 307 A CA 0.417 52.471 52.037 0.029 0.000 0.800 307 A CB 0.777 19.798 19.000 0.036 0.000 1.045 307 A HN 0.353 nan 8.150 nan 0.000 0.489 308 S N 1.127 116.830 115.700 0.005 0.000 2.568 308 S HA 0.821 5.290 4.470 -0.002 0.000 0.293 308 S C 0.093 174.693 174.600 -0.001 0.000 1.089 308 S CA -0.131 58.070 58.200 0.001 0.000 0.945 308 S CB 1.528 64.724 63.200 -0.006 0.000 1.077 308 S HN 1.459 nan 8.310 nan 0.000 0.485 309 G N 0.751 109.552 108.800 0.001 0.000 2.488 309 G HA2 0.454 4.413 3.960 -0.002 0.000 0.318 309 G HA3 0.454 4.413 3.960 -0.002 0.000 0.318 309 G C 0.348 175.247 174.900 -0.002 0.000 1.188 309 G CA -0.823 44.277 45.100 0.001 0.000 0.944 309 G HN 0.675 nan 8.290 nan 0.000 0.495 310 K N 0.433 120.832 120.400 -0.000 0.000 2.113 310 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 310 K C 2.739 179.339 176.600 -0.000 0.000 1.047 310 K CA 1.939 58.225 56.287 -0.001 0.000 0.928 310 K CB -0.513 31.988 32.500 0.002 0.000 0.716 310 K HN 0.486 nan 8.250 nan 0.000 0.446 311 A N 0.689 123.509 122.820 0.001 0.000 1.865 311 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 311 A C 2.180 179.763 177.584 -0.001 0.000 1.191 311 A CA 1.924 53.962 52.037 0.001 0.000 0.623 311 A CB -0.778 18.223 19.000 0.002 0.000 0.826 311 A HN 0.301 nan 8.150 nan 0.000 0.444 312 I N -0.765 119.805 120.570 -0.001 0.000 2.264 312 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 312 I C 2.781 178.895 176.117 -0.005 0.000 1.111 312 I CA 1.472 62.771 61.300 -0.003 0.000 1.382 312 I CB -0.455 37.544 38.000 -0.003 0.000 1.060 312 I HN 0.384 nan 8.210 nan 0.000 0.418 313 Q N 0.874 120.671 119.800 -0.006 0.000 2.020 313 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 313 Q C 2.286 178.284 176.000 -0.004 0.000 0.982 313 Q CA 2.329 58.128 55.803 -0.007 0.000 0.838 313 Q CB -0.401 28.332 28.738 -0.008 0.000 0.899 313 Q HN 0.440 nan 8.270 nan 0.000 0.423 314 T N 0.710 115.263 114.554 -0.001 0.000 2.915 314 T HA -0.069 4.281 4.350 -0.002 0.000 0.269 314 T C 1.984 176.684 174.700 -0.000 0.000 1.071 314 T CA 1.090 63.190 62.100 0.001 0.000 1.132 314 T CB -0.143 68.726 68.868 0.002 0.000 0.878 314 T HN 0.069 nan 8.240 nan 0.000 0.479 315 V N 1.278 121.191 119.914 -0.002 0.000 2.287 315 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 315 V C 2.342 178.433 176.094 -0.005 0.000 1.053 315 V CA 1.424 63.722 62.300 -0.004 0.000 1.027 315 V CB -0.618 31.203 31.823 -0.004 0.000 0.646 315 V HN 0.368 nan 8.190 nan 0.000 0.447 316 I N -0.119 120.448 120.570 -0.005 0.000 2.226 316 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 316 I C 2.431 178.546 176.117 -0.002 0.000 1.100 316 I CA 1.474 62.770 61.300 -0.006 0.000 1.374 316 I CB -0.671 37.326 38.000 -0.006 0.000 1.057 316 I HN 0.224 nan 8.210 nan 0.000 0.413 317 K N 0.218 120.619 120.400 0.001 0.000 2.147 317 K HA -0.149 4.171 4.320 -0.002 0.000 0.205 317 K C 1.785 178.388 176.600 0.004 0.000 1.049 317 K CA 1.199 57.489 56.287 0.005 0.000 0.936 317 K CB -0.719 31.785 32.500 0.007 0.000 0.722 317 K HN 0.334 nan 8.250 nan 0.000 0.446 318 N N 1.670 120.371 118.700 0.001 0.000 2.205 318 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 318 N C 1.093 176.601 175.510 -0.003 0.000 1.015 318 N CA 1.261 54.310 53.050 -0.001 0.000 0.862 318 N CB -0.310 38.175 38.487 -0.003 0.000 0.986 318 N HN 0.168 nan 8.380 nan 0.000 0.429 319 D N 0.685 121.080 120.400 -0.007 0.000 2.172 319 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 319 D C 0.436 176.731 176.300 -0.009 0.000 0.999 319 D CA 1.082 55.074 54.000 -0.013 0.000 0.856 319 D CB -0.235 40.554 40.800 -0.019 0.000 0.934 319 D HN 0.472 nan 8.370 nan 0.000 0.453 320 E N -0.112 120.088 120.200 -0.000 0.000 2.424 320 E HA 0.219 4.568 4.350 -0.002 0.000 0.237 320 E C -0.105 176.499 176.600 0.006 0.000 1.381 320 E CA -0.026 56.378 56.400 0.006 0.000 1.587 320 E CB -0.024 29.686 29.700 0.015 0.000 1.398 320 E HN 0.285 nan 8.360 nan 0.000 0.439 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.002 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502