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 3deg_1_H DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 K N -0.257 120.167 120.400 0.040 0.000 3.216 2 K HA 0.485 4.805 4.320 -0.000 0.000 0.207 2 K C 0.275 176.903 176.600 0.046 0.000 1.115 2 K CA 0.399 56.713 56.287 0.045 0.000 1.370 2 K CB 0.335 32.870 32.500 0.058 0.000 1.892 2 K HN 0.212 nan 8.250 nan 0.000 0.473 3 K N 0.349 120.787 120.400 0.063 0.000 2.703 3 K HA 0.117 4.437 4.320 -0.000 0.000 0.285 3 K C -1.347 175.306 176.600 0.089 0.000 1.014 3 K CA -0.407 55.916 56.287 0.059 0.000 0.858 3 K CB 1.728 34.250 32.500 0.036 0.000 1.467 3 K HN 0.063 nan 8.250 nan 0.000 0.383 4 V N 1.964 121.927 119.914 0.080 0.000 3.332 4 V HA 0.132 4.252 4.120 -0.000 0.000 0.305 4 V C -0.159 175.907 176.094 -0.046 0.000 1.114 4 V CA 0.950 63.313 62.300 0.106 0.000 1.194 4 V CB 1.194 33.049 31.823 0.054 0.000 1.027 4 V HN 0.835 nan 8.190 nan 0.000 0.492 5 Q N 2.323 121.888 119.800 -0.391 0.000 2.590 5 Q HA 0.636 4.976 4.340 -0.000 0.000 0.295 5 Q C -0.972 174.303 176.000 -1.208 0.000 0.973 5 Q CA -0.446 55.011 55.803 -0.577 0.000 0.768 5 Q CB 1.928 30.546 28.738 -0.200 0.000 1.479 5 Q HN 1.052 nan 8.270 nan 0.000 0.419 6 A N 2.236 124.689 122.820 -0.612 0.000 2.476 6 A HA 0.461 4.781 4.320 -0.000 0.000 0.275 6 A C -1.340 176.004 177.584 -0.399 0.000 1.133 6 A CA 0.499 52.263 52.037 -0.455 0.000 0.797 6 A CB -0.833 18.052 19.000 -0.192 0.000 1.081 6 A HN 0.547 nan 8.150 nan 0.000 0.510 7 Y N -0.785 119.475 120.300 -0.067 0.000 2.732 7 Y HA 0.516 5.066 4.550 -0.000 0.000 0.342 7 Y C -0.774 175.063 175.900 -0.105 0.000 1.203 7 Y CA -1.753 56.287 58.100 -0.100 0.000 1.092 7 Y CB 0.219 38.627 38.460 -0.087 0.000 1.345 7 Y HN 0.948 nan 8.280 nan 0.000 0.458 8 V N -0.030 119.938 119.914 0.090 0.000 2.715 8 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 8 V C -0.789 175.251 176.094 -0.090 0.000 1.054 8 V CA -1.190 61.097 62.300 -0.020 0.000 0.928 8 V CB 1.677 33.427 31.823 -0.122 0.000 1.007 8 V HN 1.017 nan 8.190 nan 0.000 0.437 9 K N 4.328 124.680 120.400 -0.079 0.000 2.259 9 K HA 0.922 5.242 4.320 -0.000 0.000 0.252 9 K C -1.437 175.105 176.600 -0.096 0.000 0.936 9 K CA -0.866 55.361 56.287 -0.100 0.000 0.810 9 K CB 2.123 34.577 32.500 -0.078 0.000 1.143 9 K HN 0.924 nan 8.250 nan 0.000 0.427 10 L N -1.692 119.471 121.223 -0.101 0.000 2.724 10 L HA 0.309 4.648 4.340 -0.000 0.000 0.258 10 L C -1.538 175.286 176.870 -0.077 0.000 0.967 10 L CA -0.919 53.866 54.840 -0.092 0.000 0.891 10 L CB 1.693 43.678 42.059 -0.124 0.000 1.456 10 L HN 0.791 nan 8.230 nan 0.000 0.416 11 Q N 1.550 121.317 119.800 -0.054 0.000 2.400 11 Q HA 0.741 5.081 4.340 -0.000 0.000 0.255 11 Q C -0.654 175.321 176.000 -0.042 0.000 1.008 11 Q CA -0.835 54.951 55.803 -0.029 0.000 0.841 11 Q CB 1.957 30.693 28.738 -0.002 0.000 1.220 11 Q HN 0.774 nan 8.270 nan 0.000 0.474 12 V N -0.267 119.601 119.914 -0.077 0.000 2.769 12 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 12 V C 0.454 176.587 176.094 0.065 0.000 1.058 12 V CA -0.810 61.445 62.300 -0.074 0.000 0.952 12 V CB 1.139 32.813 31.823 -0.248 0.000 1.019 12 V HN 0.922 nan 8.190 nan 0.000 0.445 13 A N 2.397 125.265 122.820 0.080 0.000 2.521 13 A HA 0.557 4.877 4.320 -0.000 0.000 0.237 13 A C 1.617 179.340 177.584 0.232 0.000 1.087 13 A CA 0.631 52.739 52.037 0.119 0.000 0.777 13 A CB -0.402 18.642 19.000 0.073 0.000 1.035 13 A HN 2.048 nan 8.150 nan 0.000 0.510 14 A N 1.292 124.199 122.820 0.144 0.000 1.830 14 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 14 A C 1.628 179.236 177.584 0.041 0.000 1.218 14 A CA 1.677 53.766 52.037 0.086 0.000 0.628 14 A CB -1.231 17.780 19.000 0.019 0.000 0.860 14 A HN 1.901 nan 8.150 nan 0.000 0.454 15 G N -0.655 108.152 108.800 0.012 0.000 3.727 15 G HA2 0.515 4.475 3.960 -0.000 0.000 0.301 15 G HA3 0.515 4.475 3.960 -0.000 0.000 0.301 15 G C -0.494 174.422 174.900 0.027 0.000 1.128 15 G CA 0.068 45.163 45.100 -0.008 0.000 1.545 15 G HN 0.550 nan 8.290 nan 0.000 0.555 16 M N 1.320 120.961 119.600 0.069 0.000 2.439 16 M HA 0.521 5.001 4.480 -0.000 0.000 0.281 16 M C -1.815 174.522 176.300 0.061 0.000 1.011 16 M CA -0.252 55.079 55.300 0.051 0.000 0.869 16 M CB 1.246 33.868 32.600 0.036 0.000 1.922 16 M HN 0.766 nan 8.290 nan 0.000 0.530 17 A N 3.144 125.980 122.820 0.027 0.000 2.511 17 A HA 0.773 5.093 4.320 -0.000 0.000 0.293 17 A C -0.079 177.504 177.584 -0.003 0.000 1.098 17 A CA 0.354 52.390 52.037 -0.002 0.000 0.643 17 A CB 1.290 20.264 19.000 -0.044 0.000 1.302 17 A HN 1.539 nan 8.150 nan 0.000 0.446 18 N N -2.103 116.595 118.700 -0.003 0.000 2.949 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 18 N C -2.261 173.250 175.510 0.002 0.000 1.101 18 N CA 1.277 54.331 53.050 0.007 0.000 1.016 18 N CB -1.487 37.007 38.487 0.011 0.000 0.978 18 N HN 0.700 nan 8.380 nan 0.000 0.558 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.643 177.937 177.300 -0.010 0.000 1.205 19 P CA 0.292 63.389 63.100 -0.005 0.000 0.771 19 P CB 1.592 33.288 31.700 -0.005 0.000 0.858 20 S N 3.778 119.472 115.700 -0.010 0.000 2.351 20 S HA -0.086 4.384 4.470 -0.000 0.000 0.220 20 S C -0.749 173.840 174.600 -0.019 0.000 1.035 20 S CA 1.815 60.007 58.200 -0.014 0.000 1.031 20 S CB -1.660 61.534 63.200 -0.011 0.000 0.928 20 S HN 0.366 nan 8.310 nan 0.000 0.433 21 P HA -0.037 nan 4.420 nan 0.000 0.213 21 P C -1.416 175.870 177.300 -0.024 0.000 1.170 21 P CA 1.880 64.969 63.100 -0.018 0.000 0.902 21 P CB -0.978 30.714 31.700 -0.014 0.000 0.789 22 P HA -0.122 nan 4.420 nan 0.000 0.211 22 P C 1.363 178.638 177.300 -0.042 0.000 1.179 22 P CA 1.437 64.519 63.100 -0.029 0.000 0.910 22 P CB -0.535 31.151 31.700 -0.023 0.000 0.785 23 V N -5.245 114.645 119.914 -0.041 0.000 6.292 23 V HA 0.671 4.791 4.120 -0.000 0.000 0.171 23 V C 1.656 177.718 176.094 -0.053 0.000 1.422 23 V CA 0.245 62.512 62.300 -0.055 0.000 1.121 23 V CB -0.976 30.823 31.823 -0.040 0.000 2.044 23 V HN 0.404 nan 8.190 nan 0.000 0.328 24 G N 0.673 109.446 108.800 -0.046 0.000 2.704 24 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.344 24 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.344 24 G C -0.635 174.231 174.900 -0.057 0.000 1.200 24 G CA 1.184 46.259 45.100 -0.041 0.000 0.962 24 G HN 0.670 nan 8.290 nan 0.000 0.552 25 P HA -0.055 nan 4.420 nan 0.000 0.217 25 P C 2.206 179.470 177.300 -0.061 0.000 1.148 25 P CA 3.119 66.192 63.100 -0.045 0.000 0.834 25 P CB -0.399 31.281 31.700 -0.033 0.000 0.783 26 A N 0.255 123.033 122.820 -0.071 0.000 1.842 26 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 26 A C 2.071 179.588 177.584 -0.111 0.000 1.206 26 A CA 2.443 54.428 52.037 -0.085 0.000 0.630 26 A CB -1.764 17.179 19.000 -0.095 0.000 0.839 26 A HN 0.328 nan 8.150 nan 0.000 0.447 27 L N -3.026 118.103 121.223 -0.156 0.000 2.529 27 L HA 0.369 4.709 4.340 -0.000 0.000 0.223 27 L C 2.087 178.859 176.870 -0.165 0.000 1.113 27 L CA 0.918 55.636 54.840 -0.205 0.000 0.861 27 L CB -0.802 41.045 42.059 -0.354 0.000 1.012 27 L HN 0.266 nan 8.230 nan 0.000 0.461 28 G N 0.241 108.970 108.800 -0.119 0.000 2.432 28 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 28 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 28 G C 1.489 176.355 174.900 -0.058 0.000 1.135 28 G CA 0.429 45.482 45.100 -0.078 0.000 0.767 28 G HN 0.379 nan 8.290 nan 0.000 0.550 29 Q N 0.183 119.947 119.800 -0.060 0.000 2.124 29 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 29 Q C 2.564 178.539 176.000 -0.043 0.000 0.977 29 Q CA 0.895 56.672 55.803 -0.044 0.000 0.850 29 Q CB -0.396 28.315 28.738 -0.044 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.429 30 Q N -0.613 119.150 119.800 -0.061 0.000 2.364 30 Q HA -0.025 4.315 4.340 -0.000 0.000 0.207 30 Q C 0.839 176.820 176.000 -0.032 0.000 0.970 30 Q CA 1.153 56.923 55.803 -0.056 0.000 0.888 30 Q CB 0.113 28.799 28.738 -0.086 0.000 0.951 30 Q HN 0.622 nan 8.270 nan 0.000 0.469 31 G N 0.046 108.829 108.800 -0.029 0.000 2.141 31 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.195 31 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.195 31 G C 0.068 174.986 174.900 0.030 0.000 1.012 31 G CA 0.109 45.212 45.100 0.005 0.000 0.696 31 G HN 0.166 nan 8.290 nan 0.000 0.508 32 V N 0.834 120.732 119.914 -0.026 0.000 2.881 32 V HA 0.267 4.387 4.120 -0.000 0.000 0.303 32 V C 0.676 176.810 176.094 0.066 0.000 1.070 32 V CA -0.584 61.694 62.300 -0.037 0.000 1.074 32 V CB 1.255 32.862 31.823 -0.361 0.000 1.012 32 V HN 0.370 nan 8.190 nan 0.000 0.482 33 N N 3.945 122.836 118.700 0.318 0.000 2.719 33 N HA 0.198 4.938 4.740 -0.000 0.000 0.243 33 N C 1.024 176.689 175.510 0.258 0.000 1.104 33 N CA -0.331 52.908 53.050 0.315 0.000 0.981 33 N CB 1.011 39.730 38.487 0.388 0.000 1.290 33 N HN 0.486 nan 8.380 nan 0.000 0.513 34 I N 1.037 121.669 120.570 0.103 0.000 2.113 34 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 34 I C 2.428 178.632 176.117 0.144 0.000 1.064 34 I CA 1.340 62.692 61.300 0.088 0.000 1.320 34 I CB -0.618 37.404 38.000 0.037 0.000 1.028 34 I HN 0.466 nan 8.210 nan 0.000 0.406 35 M N 0.769 120.442 119.600 0.122 0.000 2.082 35 M HA -0.264 4.216 4.480 -0.000 0.000 0.258 35 M C 2.222 178.607 176.300 0.142 0.000 1.069 35 M CA 1.986 57.350 55.300 0.106 0.000 1.102 35 M CB -0.818 31.832 32.600 0.083 0.000 1.336 35 M HN 0.368 nan 8.290 nan 0.000 0.404 36 E N -1.036 119.293 120.200 0.215 0.000 2.047 36 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 36 E C 1.985 178.790 176.600 0.342 0.000 0.987 36 E CA 1.309 57.859 56.400 0.250 0.000 0.799 36 E CB -0.368 29.479 29.700 0.245 0.000 0.752 36 E HN 0.461 nan 8.360 nan 0.000 0.449 37 F N 1.973 122.103 119.950 0.301 0.000 2.075 37 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 37 F C 2.637 178.445 175.800 0.013 0.000 1.113 37 F CA 1.637 59.695 58.000 0.096 0.000 1.218 37 F CB -0.970 37.866 39.000 -0.274 0.000 0.984 37 F HN 0.386 nan 8.300 nan 0.000 0.472 38 C N 0.602 119.852 119.300 -0.083 0.000 2.398 38 C HA -0.232 4.228 4.460 -0.000 0.000 0.276 38 C C 2.694 177.629 174.990 -0.091 0.000 1.222 38 C CA 1.594 60.524 59.018 -0.148 0.000 1.746 38 C CB -1.768 25.962 27.740 -0.018 0.000 2.039 38 C HN 0.615 nan 8.230 nan 0.000 0.470 39 K N 1.469 121.861 120.400 -0.013 0.000 2.167 39 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 39 K C 2.323 178.938 176.600 0.025 0.000 1.052 39 K CA 1.188 57.482 56.287 0.011 0.000 0.956 39 K CB -0.340 32.183 32.500 0.039 0.000 0.735 39 K HN 0.563 nan 8.250 nan 0.000 0.451 40 A N 0.743 123.599 122.820 0.061 0.000 1.897 40 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 40 A C 1.915 179.619 177.584 0.200 0.000 1.181 40 A CA 0.968 53.114 52.037 0.182 0.000 0.620 40 A CB -0.688 18.528 19.000 0.360 0.000 0.821 40 A HN 0.462 nan 8.150 nan 0.000 0.443 41 F N 1.812 121.595 119.950 -0.278 0.000 2.014 41 F HA -0.194 4.333 4.527 -0.000 0.000 0.295 41 F C 2.043 177.782 175.800 -0.101 0.000 1.145 41 F CA 2.123 59.942 58.000 -0.300 0.000 1.178 41 F CB -0.505 37.893 39.000 -1.002 0.000 0.972 41 F HN 0.217 nan 8.300 nan 0.000 0.476 42 N N 1.077 119.648 118.700 -0.215 0.000 2.247 42 N HA -0.237 4.503 4.740 -0.000 0.000 0.189 42 N C 1.937 177.331 175.510 -0.195 0.000 1.009 42 N CA 1.323 54.230 53.050 -0.238 0.000 0.872 42 N CB -0.845 37.602 38.487 -0.067 0.000 0.980 42 N HN 0.478 nan 8.380 nan 0.000 0.436 43 A N 1.428 124.182 122.820 -0.109 0.000 1.849 43 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 43 A C 2.210 179.741 177.584 -0.088 0.000 1.202 43 A CA 1.895 53.895 52.037 -0.060 0.000 0.629 43 A CB -0.560 18.442 19.000 0.004 0.000 0.834 43 A HN 0.316 nan 8.150 nan 0.000 0.447 44 K N -1.393 118.947 120.400 -0.099 0.000 2.305 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 44 K C 1.793 178.284 176.600 -0.181 0.000 1.047 44 K CA 1.229 57.451 56.287 -0.108 0.000 0.976 44 K CB -0.136 32.322 32.500 -0.071 0.000 0.765 44 K HN 0.471 nan 8.250 nan 0.000 0.474 45 T N 1.709 116.058 114.554 -0.342 0.000 2.788 45 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 45 T C 1.038 175.606 174.700 -0.220 0.000 1.044 45 T CA 1.407 63.262 62.100 -0.409 0.000 1.139 45 T CB -0.217 68.156 68.868 -0.825 0.000 0.867 45 T HN 0.305 nan 8.240 nan 0.000 0.454 46 D N 0.884 121.179 120.400 -0.175 0.000 2.117 46 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 46 D C 2.373 178.627 176.300 -0.077 0.000 0.987 46 D CA 1.136 55.074 54.000 -0.103 0.000 0.829 46 D CB -0.342 40.410 40.800 -0.080 0.000 0.961 46 D HN 0.328 nan 8.370 nan 0.000 0.460 47 S N 0.098 115.752 115.700 -0.077 0.000 2.355 47 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 47 S C 2.224 176.792 174.600 -0.052 0.000 1.031 47 S CA 0.515 58.682 58.200 -0.056 0.000 0.993 47 S CB -0.233 62.937 63.200 -0.051 0.000 0.859 47 S HN 0.148 nan 8.310 nan 0.000 0.453 48 I N 1.391 121.921 120.570 -0.066 0.000 2.099 48 I HA -0.128 4.042 4.170 -0.000 0.000 0.239 48 I C 0.567 176.660 176.117 -0.040 0.000 1.066 48 I CA 1.415 62.684 61.300 -0.051 0.000 1.324 48 I CB -0.240 37.724 38.000 -0.061 0.000 1.037 48 I HN 0.566 nan 8.210 nan 0.000 0.401 49 E N 0.077 120.247 120.200 -0.049 0.000 2.935 49 E HA 0.301 4.651 4.350 -0.000 0.000 0.321 49 E C -1.427 175.152 176.600 -0.035 0.000 1.070 49 E CA -0.791 55.590 56.400 -0.032 0.000 0.882 49 E CB 0.822 30.514 29.700 -0.014 0.000 1.224 49 E HN 0.044 nan 8.360 nan 0.000 0.445 50 K N 0.581 120.965 120.400 -0.027 0.000 2.156 50 K HA 0.663 4.983 4.320 -0.000 0.000 0.250 50 K C 0.719 177.316 176.600 -0.004 0.000 0.955 50 K CA -0.256 56.019 56.287 -0.021 0.000 0.855 50 K CB 1.697 34.183 32.500 -0.024 0.000 1.101 50 K HN 0.896 nan 8.250 nan 0.000 0.434 51 G N 0.823 109.627 108.800 0.005 0.000 2.199 51 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 51 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 51 G C -0.469 174.443 174.900 0.019 0.000 0.982 51 G CA -0.222 44.885 45.100 0.011 0.000 0.632 51 G HN 0.311 nan 8.290 nan 0.000 0.529 52 L N 1.614 122.851 121.223 0.024 0.000 2.319 52 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 52 L C -2.242 174.661 176.870 0.054 0.000 1.005 52 L CA -2.006 52.853 54.840 0.032 0.000 0.828 52 L CB 1.726 43.800 42.059 0.025 0.000 1.227 52 L HN -0.188 nan 8.230 nan 0.000 0.415 53 P HA 0.149 nan 4.420 nan 0.000 0.261 53 P C -0.670 176.685 177.300 0.093 0.000 1.203 53 P CA 0.480 63.626 63.100 0.076 0.000 0.767 53 P CB 0.229 31.957 31.700 0.048 0.000 0.785 54 I N 6.687 127.351 120.570 0.156 0.000 2.362 54 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 54 I C -2.067 174.156 176.117 0.176 0.000 0.994 54 I CA -2.823 58.582 61.300 0.176 0.000 1.158 54 I CB 2.269 40.408 38.000 0.231 0.000 1.315 54 I HN 0.125 nan 8.210 nan 0.000 0.451 55 P HA 0.121 nan 4.420 nan 0.000 0.282 55 P C -0.787 176.573 177.300 0.100 0.000 1.262 55 P CA -0.045 63.094 63.100 0.064 0.000 0.773 55 P CB 2.144 33.864 31.700 0.034 0.000 0.879 56 V N 4.804 124.761 119.914 0.073 0.000 2.769 56 V HA 0.365 4.485 4.120 -0.000 0.000 0.312 56 V C -0.725 175.390 176.094 0.035 0.000 1.061 56 V CA -0.945 61.443 62.300 0.146 0.000 0.931 56 V CB 2.568 34.569 31.823 0.296 0.000 1.010 56 V HN 0.210 nan 8.190 nan 0.000 0.433 57 V N 7.621 127.562 119.914 0.045 0.000 2.294 57 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 57 V C -0.182 175.885 176.094 -0.045 0.000 1.027 57 V CA -0.413 61.838 62.300 -0.081 0.000 0.823 57 V CB 0.860 32.572 31.823 -0.186 0.000 1.030 57 V HN 0.678 nan 8.190 nan 0.000 0.457 58 I N 4.216 124.694 120.570 -0.154 0.000 2.379 58 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 58 I C 0.865 176.925 176.117 -0.095 0.000 1.063 58 I CA 0.804 61.978 61.300 -0.211 0.000 1.351 58 I CB 1.072 38.672 38.000 -0.666 0.000 1.410 58 I HN 0.481 nan 8.210 nan 0.000 0.505 59 T N 6.238 120.791 114.554 -0.001 0.000 2.801 59 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 59 T C 0.060 174.611 174.700 -0.248 0.000 1.020 59 T CA -0.475 61.621 62.100 -0.005 0.000 0.948 59 T CB 0.604 69.498 68.868 0.042 0.000 0.962 59 T HN 0.176 nan 8.240 nan 0.000 0.465 60 V N 4.401 124.198 119.914 -0.195 0.000 2.644 60 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 60 V C -0.526 175.399 176.094 -0.282 0.000 1.053 60 V CA -0.692 61.488 62.300 -0.199 0.000 0.987 60 V CB 0.558 32.346 31.823 -0.058 0.000 1.006 60 V HN 0.699 nan 8.190 nan 0.000 0.472 61 Y N 1.198 121.562 120.300 0.107 0.000 2.618 61 Y HA 0.603 5.153 4.550 -0.000 0.000 0.326 61 Y C 1.378 177.303 175.900 0.043 0.000 1.168 61 Y CA -0.417 57.720 58.100 0.063 0.000 1.269 61 Y CB 0.825 39.319 38.460 0.057 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.351 122.601 122.820 0.219 0.000 2.019 62 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 62 A C 1.031 178.678 177.584 0.105 0.000 1.164 62 A CA 1.710 53.816 52.037 0.114 0.000 0.644 62 A CB -0.669 18.377 19.000 0.077 0.000 0.805 62 A HN 0.773 nan 8.150 nan 0.000 0.449 63 D N 0.042 120.524 120.400 0.136 0.000 2.344 63 D HA 0.089 4.729 4.640 -0.000 0.000 0.242 63 D C 0.711 177.083 176.300 0.120 0.000 1.159 63 D CA 0.670 54.731 54.000 0.103 0.000 0.859 63 D CB -0.185 40.665 40.800 0.084 0.000 0.925 63 D HN 0.575 nan 8.370 nan 0.000 0.510 64 R N -1.016 119.560 120.500 0.128 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.277 176.682 176.300 0.175 0.000 1.238 64 R CA 1.044 57.218 56.100 0.124 0.000 0.937 64 R CB -2.996 27.358 30.300 0.090 0.000 1.340 64 R HN 0.137 nan 8.270 nan 0.000 0.552 65 S N -0.677 115.139 115.700 0.195 0.000 2.632 65 S HA 0.802 5.272 4.470 -0.000 0.000 0.267 65 S C -0.030 174.690 174.600 0.201 0.000 1.193 65 S CA -0.072 58.215 58.200 0.145 0.000 1.003 65 S CB 0.366 63.668 63.200 0.170 0.000 1.073 65 S HN 0.770 nan 8.310 nan 0.000 0.553 66 F N -1.756 118.262 119.950 0.113 0.000 2.807 66 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 66 F C -0.692 175.188 175.800 0.134 0.000 1.162 66 F CA -0.782 57.171 58.000 -0.078 0.000 0.910 66 F CB 1.187 40.119 39.000 -0.113 0.000 1.314 66 F HN 0.580 nan 8.300 nan 0.000 0.454 67 T N 0.846 115.644 114.554 0.408 0.000 2.865 67 T HA 0.871 5.220 4.350 -0.000 0.000 0.294 67 T C -2.109 172.954 174.700 0.604 0.000 1.119 67 T CA -0.562 61.830 62.100 0.487 0.000 1.007 67 T CB 1.543 70.588 68.868 0.296 0.000 1.225 67 T HN 1.328 nan 8.240 nan 0.000 0.515 68 F N -0.059 120.029 119.950 0.230 0.000 2.672 68 F HA 0.722 5.249 4.527 -0.000 0.000 0.311 68 F C -1.862 174.039 175.800 0.168 0.000 1.113 68 F CA -1.339 56.773 58.000 0.186 0.000 0.996 68 F CB 0.502 39.686 39.000 0.307 0.000 1.286 68 F HN 0.316 nan 8.300 nan 0.000 0.441 69 V N 2.230 122.228 119.914 0.140 0.000 2.370 69 V HA 0.540 4.660 4.120 -0.000 0.000 0.283 69 V C -0.082 176.097 176.094 0.142 0.000 1.023 69 V CA -0.421 61.908 62.300 0.049 0.000 0.857 69 V CB 1.498 33.332 31.823 0.019 0.000 0.985 69 V HN 0.951 nan 8.190 nan 0.000 0.443 70 T N 6.120 120.753 114.554 0.131 0.000 2.845 70 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 70 T C 0.143 174.905 174.700 0.104 0.000 0.980 70 T CA -0.447 61.769 62.100 0.193 0.000 1.071 70 T CB 1.451 70.432 68.868 0.189 0.000 0.941 70 T HN 0.692 nan 8.240 nan 0.000 0.487 71 K N 0.987 121.454 120.400 0.113 0.000 1.908 71 K HA 0.685 5.005 4.320 -0.000 0.000 0.286 71 K C -0.035 176.606 176.600 0.069 0.000 0.951 71 K CA -0.841 55.488 56.287 0.071 0.000 0.966 71 K CB 0.644 33.175 32.500 0.052 0.000 3.230 71 K HN 0.708 nan 8.250 nan 0.000 1.118 72 T N -0.718 113.868 114.554 0.054 0.000 2.787 72 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 72 T C -2.855 171.866 174.700 0.036 0.000 1.221 72 T CA -1.398 60.726 62.100 0.041 0.000 1.006 72 T CB 2.282 71.167 68.868 0.028 0.000 1.328 72 T HN 0.331 nan 8.240 nan 0.000 0.509 73 P HA 0.806 nan 4.420 nan 0.000 0.331 73 P C -2.982 174.329 177.300 0.017 0.000 1.205 73 P CA -1.496 61.618 63.100 0.025 0.000 0.856 73 P CB 1.138 32.853 31.700 0.026 0.000 1.360 74 P HA 0.645 nan 4.420 nan 0.000 0.341 74 P C -0.435 176.871 177.300 0.009 0.000 1.255 74 P CA -0.289 62.817 63.100 0.011 0.000 0.790 74 P CB 0.858 32.564 31.700 0.011 0.000 1.437 75 A N -1.186 121.638 122.820 0.007 0.000 1.808 75 A HA 0.508 4.828 4.320 -0.000 0.000 0.190 75 A C 1.840 179.427 177.584 0.005 0.000 1.822 75 A CA 0.965 53.006 52.037 0.006 0.000 1.090 75 A CB -1.323 17.680 19.000 0.005 0.000 1.004 75 A HN 0.370 nan 8.150 nan 0.000 0.602 76 A N 0.536 123.359 122.820 0.004 0.000 1.997 76 A HA -0.280 4.040 4.320 -0.000 0.000 0.226 76 A C 2.316 179.902 177.584 0.004 0.000 1.327 76 A CA 3.745 55.784 52.037 0.003 0.000 0.693 76 A CB -1.794 17.208 19.000 0.003 0.000 0.832 76 A HN 1.542 nan 8.150 nan 0.000 0.497 77 V N -2.544 117.373 119.914 0.004 0.000 2.427 77 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 77 V C 2.272 178.369 176.094 0.004 0.000 1.051 77 V CA 1.968 64.271 62.300 0.005 0.000 1.048 77 V CB -0.931 30.895 31.823 0.006 0.000 0.666 77 V HN 0.485 nan 8.190 nan 0.000 0.456 78 L N -0.557 120.668 121.223 0.005 0.000 2.141 78 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 78 L C 2.649 179.521 176.870 0.003 0.000 1.094 78 L CA 1.394 56.236 54.840 0.004 0.000 0.763 78 L CB -0.419 41.643 42.059 0.004 0.000 0.908 78 L HN 0.318 nan 8.230 nan 0.000 0.437 79 L N -0.653 120.572 121.223 0.003 0.000 2.179 79 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 79 L C 2.536 179.407 176.870 0.002 0.000 1.096 79 L CA 0.967 55.808 54.840 0.003 0.000 0.779 79 L CB -0.313 41.747 42.059 0.002 0.000 0.922 79 L HN 0.201 nan 8.230 nan 0.000 0.443 80 K N 0.889 121.290 120.400 0.003 0.000 2.057 80 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 80 K C 2.137 178.738 176.600 0.002 0.000 1.050 80 K CA 1.710 57.998 56.287 0.002 0.000 0.935 80 K CB -0.054 32.447 32.500 0.002 0.000 0.715 80 K HN 0.366 nan 8.250 nan 0.000 0.439 81 K N 0.611 121.013 120.400 0.002 0.000 2.062 81 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 81 K C 2.178 178.779 176.600 0.002 0.000 1.051 81 K CA 1.268 57.556 56.287 0.002 0.000 0.941 81 K CB -0.247 32.255 32.500 0.003 0.000 0.719 81 K HN 0.007 nan 8.250 nan 0.000 0.440 82 A N 1.545 124.366 122.820 0.002 0.000 1.933 82 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 82 A C 2.430 180.015 177.584 0.002 0.000 1.175 82 A CA 1.661 53.699 52.037 0.002 0.000 0.628 82 A CB -0.783 18.218 19.000 0.002 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.114 120.707 122.820 0.002 0.000 2.123 83 A HA 0.393 4.713 4.320 -0.000 0.000 0.214 83 A C 1.942 179.527 177.584 0.001 0.000 1.152 83 A CA 1.316 53.354 52.037 0.001 0.000 0.728 83 A CB -0.795 18.206 19.000 0.001 0.000 0.814 83 A HN 1.887 nan 8.150 nan 0.000 0.464 84 G N -0.473 108.328 108.800 0.001 0.000 2.143 84 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 84 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 84 G C 0.293 175.194 174.900 0.001 0.000 0.981 84 G CA 0.423 45.523 45.100 0.001 0.000 0.665 84 G HN 1.272 nan 8.290 nan 0.000 0.528 85 I N -3.441 117.130 120.570 0.001 0.000 2.918 85 I HA 0.739 4.909 4.170 -0.000 0.000 0.316 85 I C 1.161 177.279 176.117 0.001 0.000 1.001 85 I CA -1.170 60.131 61.300 0.001 0.000 1.142 85 I CB 1.050 39.051 38.000 0.001 0.000 1.356 85 I HN -0.102 nan 8.210 nan 0.000 0.524 86 K N 1.215 121.616 120.400 0.001 0.000 2.214 86 K HA 0.250 4.570 4.320 -0.000 0.000 0.201 86 K C 0.428 177.029 176.600 0.001 0.000 1.049 86 K CA 0.429 56.717 56.287 0.001 0.000 0.978 86 K CB 0.294 32.795 32.500 0.001 0.000 0.842 86 K HN 0.683 nan 8.250 nan 0.000 0.474 87 S N -0.579 115.121 115.700 0.001 0.000 2.751 87 S HA 0.502 4.972 4.470 -0.000 0.000 0.310 87 S C 0.217 174.818 174.600 0.001 0.000 1.128 87 S CA -0.855 57.345 58.200 0.001 0.000 0.931 87 S CB 1.671 64.871 63.200 0.001 0.000 1.177 87 S HN 0.325 nan 8.310 nan 0.000 0.530 88 G N 0.491 109.292 108.800 0.001 0.000 2.468 88 G HA2 0.279 4.239 3.960 -0.000 0.000 0.264 88 G HA3 0.279 4.239 3.960 -0.000 0.000 0.264 88 G C 0.984 175.884 174.900 0.001 0.000 1.460 88 G CA 0.353 45.454 45.100 0.001 0.000 1.060 88 G HN 0.590 nan 8.290 nan 0.000 0.543 89 S N -2.091 113.610 115.700 0.001 0.000 2.456 89 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 89 S C 2.035 176.636 174.600 0.000 0.000 1.035 89 S CA 1.307 59.507 58.200 0.001 0.000 0.940 89 S CB -0.507 62.693 63.200 0.001 0.000 0.799 89 S HN 2.081 nan 8.310 nan 0.000 0.508 90 G N 1.882 110.682 108.800 0.000 0.000 2.458 90 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.237 90 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.237 90 G C 0.319 175.219 174.900 0.000 0.000 1.113 90 G CA 0.619 45.719 45.100 0.000 0.000 0.655 90 G HN 0.807 nan 8.290 nan 0.000 0.513 91 K N 0.240 120.640 120.400 0.000 0.000 3.146 91 K HA 0.552 4.872 4.320 -0.000 0.000 0.168 91 K C -3.031 173.569 176.600 0.000 0.000 1.075 91 K CA -1.809 54.478 56.287 0.000 0.000 0.843 91 K CB 2.016 34.516 32.500 0.000 0.000 1.002 91 K HN 0.176 nan 8.250 nan 0.000 0.597 92 P HA -0.129 nan 4.420 nan 0.000 0.265 92 P C -0.227 177.073 177.300 0.001 0.000 1.167 92 P CA 0.849 63.949 63.100 0.001 0.000 0.760 92 P CB 0.269 31.970 31.700 0.001 0.000 0.783 93 N N -0.245 118.455 118.700 0.001 0.000 2.624 93 N HA -0.318 4.422 4.740 -0.000 0.000 0.222 93 N C 1.071 176.581 175.510 0.001 0.000 0.908 93 N CA 1.847 54.898 53.050 0.001 0.000 1.919 93 N CB -1.046 37.442 38.487 0.001 0.000 0.893 93 N HN 0.483 nan 8.380 nan 0.000 0.549 94 K N 0.447 120.847 120.400 0.000 0.000 2.001 94 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 94 K C 0.316 176.916 176.600 0.000 0.000 1.048 94 K CA 1.463 57.750 56.287 0.000 0.000 0.932 94 K CB -0.106 32.394 32.500 0.000 0.000 0.715 94 K HN 0.249 nan 8.250 nan 0.000 0.437 95 D N 0.367 120.767 120.400 0.000 0.000 2.696 95 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 95 D C -1.576 174.724 176.300 0.001 0.000 1.188 95 D CA -0.689 53.312 54.000 0.000 0.000 0.876 95 D CB 1.062 41.862 40.800 0.000 0.000 1.334 95 D HN -0.284 nan 8.370 nan 0.000 0.540 96 K N 2.575 122.976 120.400 0.001 0.000 2.276 96 K HA 0.280 4.600 4.320 -0.000 0.000 0.285 96 K C 0.649 177.249 176.600 0.001 0.000 1.062 96 K CA -0.462 55.826 56.287 0.001 0.000 0.918 96 K CB 1.597 34.098 32.500 0.001 0.000 1.055 96 K HN 0.244 nan 8.250 nan 0.000 0.477 97 V N 1.088 121.002 119.914 0.001 0.000 2.825 97 V HA 0.200 4.320 4.120 -0.000 0.000 0.246 97 V C 0.955 177.049 176.094 0.001 0.000 1.068 97 V CA 1.268 63.568 62.300 0.001 0.000 1.088 97 V CB 0.067 31.890 31.823 0.001 0.000 0.733 97 V HN 0.876 nan 8.190 nan 0.000 0.468 98 G N 0.020 108.821 108.800 0.001 0.000 2.645 98 G HA2 0.636 4.595 3.960 -0.000 0.000 0.292 98 G HA3 0.636 4.595 3.960 -0.000 0.000 0.292 98 G C -1.549 173.352 174.900 0.001 0.000 1.415 98 G CA -0.654 44.446 45.100 0.001 0.000 0.785 98 G HN 0.287 nan 8.290 nan 0.000 0.483 99 K N -1.319 119.081 120.400 0.001 0.000 2.512 99 K HA 0.811 5.131 4.320 -0.000 0.000 0.263 99 K C -1.633 174.968 176.600 0.001 0.000 0.966 99 K CA -0.990 55.297 56.287 0.001 0.000 0.851 99 K CB 2.577 35.077 32.500 0.001 0.000 1.395 99 K HN 0.322 nan 8.250 nan 0.000 0.440 100 I N 1.972 122.543 120.570 0.001 0.000 2.569 100 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 100 I C -0.080 176.038 176.117 0.001 0.000 1.088 100 I CA -0.540 60.761 61.300 0.001 0.000 1.047 100 I CB 1.947 39.948 38.000 0.001 0.000 1.237 100 I HN 0.966 nan 8.210 nan 0.000 0.421 101 S N 5.479 121.179 115.700 0.001 0.000 2.576 101 S HA 0.258 4.728 4.470 -0.000 0.000 0.276 101 S C 1.172 175.773 174.600 0.001 0.000 1.339 101 S CA -0.382 57.819 58.200 0.001 0.000 1.039 101 S CB 1.416 64.616 63.200 0.001 0.000 0.902 101 S HN 0.739 nan 8.310 nan 0.000 0.516 102 R N 1.429 121.930 120.500 0.001 0.000 2.159 102 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 102 R C 2.193 178.494 176.300 0.001 0.000 1.131 102 R CA 1.366 57.467 56.100 0.001 0.000 0.982 102 R CB -0.923 29.377 30.300 0.001 0.000 0.868 102 R HN 0.877 nan 8.270 nan 0.000 0.453 103 A N 0.654 123.475 122.820 0.001 0.000 1.877 103 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 103 A C 2.009 179.594 177.584 0.001 0.000 1.186 103 A CA 1.393 53.431 52.037 0.001 0.000 0.620 103 A CB -0.435 18.565 19.000 0.001 0.000 0.822 103 A HN 0.470 nan 8.150 nan 0.000 0.443 104 Q N -0.377 119.424 119.800 0.001 0.000 2.084 104 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 104 Q C 2.102 178.103 176.000 0.002 0.000 0.978 104 Q CA 1.340 57.144 55.803 0.001 0.000 0.844 104 Q CB -0.384 28.355 28.738 0.001 0.000 0.898 104 Q HN 0.684 nan 8.270 nan 0.000 0.426 105 L N 0.589 121.813 121.223 0.002 0.000 2.043 105 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 105 L C 2.700 179.572 176.870 0.002 0.000 1.075 105 L CA 1.579 56.420 54.840 0.002 0.000 0.752 105 L CB -0.551 41.509 42.059 0.002 0.000 0.891 105 L HN 0.360 nan 8.230 nan 0.000 0.432 106 Q N 0.262 120.063 119.800 0.002 0.000 2.050 106 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 106 Q C 2.055 178.056 176.000 0.002 0.000 0.980 106 Q CA 1.732 57.536 55.803 0.002 0.000 0.840 106 Q CB 0.056 28.794 28.738 0.001 0.000 0.898 106 Q HN 0.530 nan 8.270 nan 0.000 0.424 107 E N 0.410 120.611 120.200 0.002 0.000 2.049 107 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 107 E C 2.078 178.680 176.600 0.002 0.000 1.007 107 E CA 1.608 58.009 56.400 0.002 0.000 0.809 107 E CB -0.285 29.416 29.700 0.002 0.000 0.749 107 E HN 0.459 nan 8.360 nan 0.000 0.450 108 I N 1.218 121.790 120.570 0.002 0.000 2.335 108 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 108 I C 2.542 178.661 176.117 0.003 0.000 1.129 108 I CA 0.908 62.210 61.300 0.003 0.000 1.402 108 I CB -0.371 37.631 38.000 0.003 0.000 1.069 108 I HN 0.095 nan 8.210 nan 0.000 0.424 109 A N 0.303 123.125 122.820 0.003 0.000 1.969 109 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 109 A C 2.254 179.840 177.584 0.003 0.000 1.169 109 A CA 1.298 53.337 52.037 0.003 0.000 0.635 109 A CB -0.420 18.581 19.000 0.003 0.000 0.810 109 A HN 0.488 nan 8.150 nan 0.000 0.445 110 Q N -0.909 118.893 119.800 0.003 0.000 2.083 110 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 110 Q C 2.131 178.133 176.000 0.003 0.000 0.969 110 Q CA 1.790 57.594 55.803 0.003 0.000 0.838 110 Q CB -0.443 28.296 28.738 0.002 0.000 0.900 110 Q HN 0.623 nan 8.270 nan 0.000 0.436 111 T N 1.553 116.109 114.554 0.003 0.000 2.708 111 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 111 T C 1.504 176.208 174.700 0.005 0.000 1.037 111 T CA 1.276 63.378 62.100 0.004 0.000 1.146 111 T CB -0.091 68.780 68.868 0.004 0.000 0.865 111 T HN 0.198 nan 8.240 nan 0.000 0.435 112 K N 1.027 121.430 120.400 0.005 0.000 2.487 112 K HA 0.332 4.652 4.320 -0.000 0.000 0.192 112 K C 2.417 179.021 176.600 0.006 0.000 1.027 112 K CA 0.307 56.598 56.287 0.006 0.000 1.054 112 K CB -0.047 32.456 32.500 0.006 0.000 0.824 112 K HN 0.247 nan 8.250 nan 0.000 0.510 113 A N 1.873 124.696 122.820 0.005 0.000 1.997 113 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 113 A C 2.372 179.959 177.584 0.005 0.000 1.172 113 A CA 2.099 54.138 52.037 0.004 0.000 0.645 113 A CB -0.591 18.411 19.000 0.004 0.000 0.813 113 A HN 0.365 nan 8.150 nan 0.000 0.454 114 A N -0.353 122.470 122.820 0.006 0.000 1.902 114 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 114 A C 1.745 179.334 177.584 0.008 0.000 1.181 114 A CA 1.754 53.795 52.037 0.007 0.000 0.623 114 A CB -0.399 18.606 19.000 0.008 0.000 0.818 114 A HN 0.521 nan 8.150 nan 0.000 0.443 115 D N -0.843 119.562 120.400 0.008 0.000 2.333 115 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 115 D C 0.663 176.967 176.300 0.007 0.000 0.984 115 D CA 0.295 54.300 54.000 0.009 0.000 0.873 115 D CB -0.050 40.756 40.800 0.010 0.000 0.935 115 D HN 0.449 nan 8.370 nan 0.000 0.521 116 M N 0.463 120.066 119.600 0.006 0.000 2.242 116 M HA 0.064 4.543 4.480 -0.000 0.000 0.344 116 M C 1.504 177.807 176.300 0.005 0.000 1.140 116 M CA 0.136 55.439 55.300 0.005 0.000 1.160 116 M CB 1.286 33.888 32.600 0.005 0.000 1.491 116 M HN -0.191 nan 8.290 nan 0.000 0.459 117 T N -1.984 112.572 114.554 0.004 0.000 3.060 117 T HA 0.162 4.512 4.350 -0.000 0.000 0.249 117 T C 0.935 175.638 174.700 0.004 0.000 1.079 117 T CA -0.108 61.995 62.100 0.004 0.000 1.013 117 T CB -0.411 68.460 68.868 0.004 0.000 0.975 117 T HN 0.838 nan 8.240 nan 0.000 0.518 118 G N 0.687 109.489 108.800 0.003 0.000 2.224 118 G HA2 0.375 4.335 3.960 -0.000 0.000 0.239 118 G HA3 0.375 4.335 3.960 -0.000 0.000 0.239 118 G C 1.080 175.982 174.900 0.003 0.000 1.240 118 G CA -0.075 45.026 45.100 0.003 0.000 0.896 118 G HN 0.479 nan 8.290 nan 0.000 0.496 119 A N 2.276 125.097 122.820 0.003 0.000 1.929 119 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 119 A C 1.065 178.650 177.584 0.002 0.000 1.176 119 A CA 1.155 53.193 52.037 0.003 0.000 0.628 119 A CB 0.099 19.100 19.000 0.002 0.000 0.816 119 A HN 0.616 nan 8.150 nan 0.000 0.444 120 D N -2.251 118.151 120.400 0.002 0.000 2.533 120 D HA 0.432 5.072 4.640 -0.000 0.000 0.247 120 D C 0.995 177.296 176.300 0.002 0.000 1.056 120 D CA -0.591 53.410 54.000 0.002 0.000 1.054 120 D CB 1.210 42.011 40.800 0.002 0.000 1.400 120 D HN 0.036 nan 8.370 nan 0.000 0.533 121 I N 0.426 120.997 120.570 0.002 0.000 2.286 121 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 121 I C 1.773 177.891 176.117 0.002 0.000 1.115 121 I CA 1.301 62.602 61.300 0.002 0.000 1.392 121 I CB -0.087 37.913 38.000 0.002 0.000 1.065 121 I HN 0.275 nan 8.210 nan 0.000 0.418 122 E N 1.379 121.580 120.200 0.002 0.000 2.051 122 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 122 E C 2.305 178.906 176.600 0.002 0.000 0.991 122 E CA 1.510 57.911 56.400 0.002 0.000 0.799 122 E CB -0.481 29.220 29.700 0.002 0.000 0.748 122 E HN 0.483 nan 8.360 nan 0.000 0.449 123 A N 1.693 124.514 122.820 0.002 0.000 1.851 123 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 123 A C 2.328 179.913 177.584 0.002 0.000 1.195 123 A CA 2.515 54.553 52.037 0.002 0.000 0.622 123 A CB -0.890 18.112 19.000 0.002 0.000 0.831 123 A HN 0.431 nan 8.150 nan 0.000 0.444 124 M N -1.376 118.225 119.600 0.002 0.000 2.144 124 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 124 M C 1.834 178.135 176.300 0.003 0.000 1.067 124 M CA 2.392 57.693 55.300 0.003 0.000 1.095 124 M CB -1.536 31.066 32.600 0.003 0.000 1.365 124 M HN 0.205 nan 8.290 nan 0.000 0.406 125 T N 1.066 115.621 114.554 0.002 0.000 2.746 125 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 125 T C 1.888 176.590 174.700 0.002 0.000 1.039 125 T CA 1.815 63.916 62.100 0.002 0.000 1.142 125 T CB -0.278 68.591 68.868 0.002 0.000 0.866 125 T HN 0.515 nan 8.240 nan 0.000 0.444 126 R N 1.162 121.663 120.500 0.002 0.000 2.091 126 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 126 R C 2.878 179.179 176.300 0.002 0.000 1.136 126 R CA 1.552 57.654 56.100 0.002 0.000 0.959 126 R CB -0.457 29.844 30.300 0.002 0.000 0.856 126 R HN 0.252 nan 8.270 nan 0.000 0.437 127 S N 0.915 116.616 115.700 0.002 0.000 2.368 127 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 127 S C 1.960 176.561 174.600 0.003 0.000 1.030 127 S CA 0.919 59.121 58.200 0.002 0.000 0.999 127 S CB -0.110 63.092 63.200 0.003 0.000 0.844 127 S HN 0.160 nan 8.310 nan 0.000 0.459 128 I N 2.133 122.704 120.570 0.003 0.000 2.361 128 I HA -0.142 4.027 4.170 -0.000 0.000 0.251 128 I C 2.254 178.373 176.117 0.002 0.000 1.133 128 I CA 1.260 62.562 61.300 0.003 0.000 1.413 128 I CB -1.424 36.577 38.000 0.003 0.000 1.073 128 I HN 0.411 nan 8.210 nan 0.000 0.424 129 E N 0.776 120.977 120.200 0.002 0.000 2.110 129 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 129 E C 2.333 178.934 176.600 0.002 0.000 0.988 129 E CA 1.161 57.562 56.400 0.002 0.000 0.804 129 E CB -0.362 29.339 29.700 0.002 0.000 0.745 129 E HN 0.570 nan 8.360 nan 0.000 0.458 130 G N 1.218 110.019 108.800 0.002 0.000 2.432 130 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 130 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 130 G C 1.811 176.712 174.900 0.002 0.000 1.135 130 G CA 1.552 46.653 45.100 0.002 0.000 0.767 130 G HN 0.408 nan 8.290 nan 0.000 0.550 131 T N -0.934 113.622 114.554 0.002 0.000 2.857 131 T HA 0.228 4.578 4.350 -0.000 0.000 0.266 131 T C 2.573 177.274 174.700 0.002 0.000 1.048 131 T CA 1.647 63.748 62.100 0.002 0.000 1.139 131 T CB -0.340 68.529 68.868 0.003 0.000 0.874 131 T HN 0.308 nan 8.240 nan 0.000 0.455 132 A N 2.145 124.966 122.820 0.002 0.000 1.877 132 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 132 A C 2.601 180.185 177.584 0.001 0.000 1.186 132 A CA 1.340 53.378 52.037 0.002 0.000 0.620 132 A CB -0.696 18.305 19.000 0.002 0.000 0.822 132 A HN 0.529 nan 8.150 nan 0.000 0.443 133 R N -0.124 120.377 120.500 0.001 0.000 2.159 133 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 133 R C 2.037 178.338 176.300 0.001 0.000 1.131 133 R CA 1.484 57.584 56.100 0.001 0.000 0.982 133 R CB -0.253 30.047 30.300 0.001 0.000 0.868 133 R HN 0.488 nan 8.270 nan 0.000 0.453 134 S N 0.705 116.406 115.700 0.001 0.000 2.528 134 S HA 0.026 4.495 4.470 -0.000 0.000 0.219 134 S C 1.582 176.182 174.600 0.001 0.000 0.985 134 S CA 0.575 58.776 58.200 0.001 0.000 0.914 134 S CB 0.274 63.475 63.200 0.001 0.000 0.776 134 S HN 0.399 nan 8.310 nan 0.000 0.526 135 M N -0.828 118.773 119.600 0.001 0.000 2.405 135 M HA 0.490 4.970 4.480 -0.000 0.000 0.292 135 M C 0.856 177.157 176.300 0.001 0.000 1.111 135 M CA 0.171 55.472 55.300 0.001 0.000 0.979 135 M CB 0.213 32.814 32.600 0.001 0.000 1.426 135 M HN 0.119 nan 8.290 nan 0.000 0.509 136 G N 2.474 111.275 108.800 0.001 0.000 2.198 136 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 136 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 136 G C -0.442 174.459 174.900 0.001 0.000 1.042 136 G CA 0.082 45.182 45.100 0.001 0.000 0.791 136 G HN 0.559 nan 8.290 nan 0.000 0.502 137 L N 0.671 121.895 121.223 0.001 0.000 2.295 137 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 137 L C 0.693 177.563 176.870 0.001 0.000 1.018 137 L CA -1.105 53.736 54.840 0.001 0.000 0.841 137 L CB 1.618 43.678 42.059 0.001 0.000 1.218 137 L HN -0.034 nan 8.230 nan 0.000 0.424 138 V N 3.441 123.356 119.914 0.001 0.000 3.003 138 V HA 0.251 4.371 4.120 -0.000 0.000 0.305 138 V C 0.267 176.362 176.094 0.001 0.000 1.078 138 V CA -0.588 61.713 62.300 0.001 0.000 1.083 138 V CB 1.885 33.708 31.823 0.001 0.000 1.039 138 V HN 0.523 nan 8.190 nan 0.000 0.481 139 V N 0.731 120.646 119.914 0.001 0.000 2.495 139 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 139 V C -0.524 175.571 176.094 0.001 0.000 1.031 139 V CA -0.801 61.500 62.300 0.001 0.000 0.871 139 V CB 1.596 33.420 31.823 0.001 0.000 0.988 139 V HN 0.839 nan 8.190 nan 0.000 0.432 140 E N 3.229 123.430 120.200 0.001 0.000 2.081 140 E HA 0.498 4.848 4.350 -0.000 0.000 0.281 140 E C -0.883 175.718 176.600 0.001 0.000 0.986 140 E CA -0.071 56.330 56.400 0.001 0.000 0.796 140 E CB 0.942 30.643 29.700 0.001 0.000 1.085 140 E HN 0.897 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.400 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.800 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683