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 2j28_1_I 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 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 0.380 120.778 120.400 -0.004 0.000 2.571 2 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 2 K C -2.210 174.388 176.600 -0.003 0.000 0.956 2 K CA -0.559 55.725 56.287 -0.005 0.000 0.822 2 K CB 1.605 34.101 32.500 -0.007 0.000 1.286 2 K HN 0.229 nan 8.250 nan 0.000 0.439 3 K N 1.384 121.782 120.400 -0.003 0.000 2.723 3 K HA 0.320 4.640 4.320 -0.000 0.000 0.229 3 K C -1.059 175.540 176.600 -0.002 0.000 1.022 3 K CA -0.606 55.680 56.287 -0.001 0.000 1.045 3 K CB 2.105 34.604 32.500 -0.002 0.000 1.227 3 K HN 0.450 nan 8.250 nan 0.000 0.516 4 V N 2.539 122.453 119.914 0.001 0.000 2.667 4 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 4 V C -0.512 175.585 176.094 0.005 0.000 1.048 4 V CA -0.664 61.637 62.300 0.001 0.000 0.928 4 V CB 1.690 33.514 31.823 0.003 0.000 1.004 4 V HN 0.783 nan 8.190 nan 0.000 0.444 5 Q N 4.278 124.077 119.800 -0.002 0.000 2.524 5 Q HA 0.557 4.897 4.340 -0.000 0.000 0.246 5 Q C 0.063 176.068 176.000 0.009 0.000 1.063 5 Q CA 0.328 56.127 55.803 -0.007 0.000 0.945 5 Q CB 0.294 29.023 28.738 -0.015 0.000 1.292 5 Q HN 1.697 nan 8.270 nan 0.000 0.518 6 A N 0.357 123.176 122.820 -0.001 0.000 2.435 6 A HA -0.087 4.233 4.320 -0.000 0.000 0.686 6 A C -0.578 177.069 177.584 0.104 0.000 0.138 6 A CA -0.128 51.924 52.037 0.025 0.000 0.024 6 A CB -1.671 17.355 19.000 0.044 0.000 3.974 6 A HN 1.308 nan 8.150 nan 0.000 0.548 7 Y N -0.735 119.509 120.300 -0.094 0.000 2.947 7 Y HA -0.036 4.514 4.550 -0.000 0.000 0.124 7 Y C 0.432 176.278 175.900 -0.089 0.000 1.908 7 Y CA 1.718 59.768 58.100 -0.083 0.000 0.975 7 Y CB -1.069 37.364 38.460 -0.046 0.000 1.591 7 Y HN 2.245 nan 8.280 nan 0.000 0.340 8 V N 1.290 121.045 119.914 -0.264 0.000 2.837 8 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 8 V C 0.041 175.950 176.094 -0.308 0.000 1.059 8 V CA -1.122 61.038 62.300 -0.232 0.000 1.004 8 V CB 2.105 33.775 31.823 -0.255 0.000 1.045 8 V HN 0.426 nan 8.190 nan 0.000 0.465 9 K N 3.433 123.713 120.400 -0.200 0.000 2.375 9 K HA 0.894 5.214 4.320 -0.000 0.000 0.249 9 K C -1.523 174.983 176.600 -0.156 0.000 0.942 9 K CA -0.699 55.484 56.287 -0.173 0.000 0.806 9 K CB 2.120 34.574 32.500 -0.078 0.000 1.227 9 K HN 0.850 nan 8.250 nan 0.000 0.430 10 L N -1.548 119.583 121.223 -0.155 0.000 2.672 10 L HA 0.354 4.694 4.340 -0.000 0.000 0.256 10 L C -1.655 175.144 176.870 -0.118 0.000 0.946 10 L CA -0.837 53.918 54.840 -0.141 0.000 0.889 10 L CB 1.688 43.631 42.059 -0.194 0.000 1.441 10 L HN 0.513 nan 8.230 nan 0.000 0.418 11 Q N 1.747 121.498 119.800 -0.081 0.000 2.398 11 Q HA 0.722 5.062 4.340 -0.000 0.000 0.251 11 Q C -0.815 175.149 176.000 -0.059 0.000 0.999 11 Q CA -0.635 55.140 55.803 -0.047 0.000 0.874 11 Q CB 2.588 31.317 28.738 -0.014 0.000 1.215 11 Q HN 0.603 nan 8.270 nan 0.000 0.470 12 V N 1.591 121.451 119.914 -0.090 0.000 2.769 12 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 12 V C -0.251 175.881 176.094 0.063 0.000 1.058 12 V CA -0.656 61.594 62.300 -0.083 0.000 0.952 12 V CB 1.671 33.335 31.823 -0.264 0.000 1.019 12 V HN 0.899 nan 8.190 nan 0.000 0.445 13 A N 4.264 127.134 122.820 0.083 0.000 2.521 13 A HA 0.524 4.844 4.320 -0.000 0.000 0.237 13 A C 1.557 179.286 177.584 0.241 0.000 1.087 13 A CA 0.753 52.864 52.037 0.123 0.000 0.777 13 A CB -0.197 18.849 19.000 0.076 0.000 1.035 13 A HN 1.890 nan 8.150 nan 0.000 0.510 14 A N 1.430 124.341 122.820 0.151 0.000 1.827 14 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 14 A C 1.633 179.237 177.584 0.034 0.000 1.212 14 A CA 1.799 53.888 52.037 0.087 0.000 0.624 14 A CB -1.183 17.828 19.000 0.019 0.000 0.853 14 A HN 1.871 nan 8.150 nan 0.000 0.450 15 G N -1.131 107.678 108.800 0.015 0.000 3.963 15 G HA2 0.515 4.475 3.960 -0.000 0.000 0.315 15 G HA3 0.515 4.475 3.960 -0.000 0.000 0.315 15 G C -0.612 174.304 174.900 0.027 0.000 1.254 15 G CA 0.042 45.137 45.100 -0.010 0.000 1.395 15 G HN 0.381 nan 8.290 nan 0.000 0.538 16 M N 1.098 120.742 119.600 0.074 0.000 2.484 16 M HA 0.662 5.141 4.480 -0.000 0.000 0.292 16 M C -1.390 174.950 176.300 0.067 0.000 1.123 16 M CA -0.208 55.124 55.300 0.054 0.000 0.910 16 M CB 1.629 34.253 32.600 0.041 0.000 1.782 16 M HN 0.939 nan 8.290 nan 0.000 0.512 17 A N 2.816 125.653 122.820 0.027 0.000 2.544 17 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 17 A C 0.075 177.660 177.584 0.002 0.000 1.055 17 A CA 0.260 52.300 52.037 0.006 0.000 0.651 17 A CB 0.803 19.788 19.000 -0.026 0.000 1.296 17 A HN 1.389 nan 8.150 nan 0.000 0.431 18 N N -1.908 116.796 118.700 0.006 0.000 2.940 18 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 18 N C -2.248 173.261 175.510 -0.001 0.000 1.042 18 N CA 1.102 54.158 53.050 0.009 0.000 1.014 18 N CB -1.856 36.637 38.487 0.010 0.000 0.981 18 N HN 0.506 nan 8.380 nan 0.000 0.565 19 P HA 0.079 nan 4.420 nan 0.000 0.267 19 P C 0.723 178.012 177.300 -0.017 0.000 1.200 19 P CA 0.283 63.377 63.100 -0.010 0.000 0.772 19 P CB 0.960 32.654 31.700 -0.010 0.000 0.855 20 S N 3.673 119.362 115.700 -0.017 0.000 2.343 20 S HA -0.056 4.414 4.470 -0.000 0.000 0.219 20 S C -0.768 173.814 174.600 -0.030 0.000 1.033 20 S CA 1.610 59.795 58.200 -0.024 0.000 1.014 20 S CB -1.611 61.577 63.200 -0.019 0.000 0.915 20 S HN 0.363 nan 8.310 nan 0.000 0.435 21 P HA -0.031 nan 4.420 nan 0.000 0.214 21 P C -1.430 175.849 177.300 -0.036 0.000 1.163 21 P CA 1.879 64.962 63.100 -0.029 0.000 0.889 21 P CB -0.909 30.778 31.700 -0.022 0.000 0.790 22 P HA -0.076 nan 4.420 nan 0.000 0.214 22 P C 1.094 178.358 177.300 -0.060 0.000 1.162 22 P CA 1.207 64.281 63.100 -0.042 0.000 0.879 22 P CB -0.169 31.512 31.700 -0.033 0.000 0.786 23 V N -2.285 117.596 119.914 -0.056 0.000 6.445 23 V HA 0.479 4.599 4.120 -0.000 0.000 0.170 23 V C 1.806 177.855 176.094 -0.075 0.000 1.412 23 V CA 0.311 62.566 62.300 -0.075 0.000 1.085 23 V CB -0.809 30.987 31.823 -0.045 0.000 2.108 23 V HN 0.299 nan 8.190 nan 0.000 0.317 24 G N 1.146 109.908 108.800 -0.064 0.000 2.699 24 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.351 24 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.351 24 G C -0.922 173.929 174.900 -0.081 0.000 1.191 24 G CA 1.186 46.250 45.100 -0.060 0.000 0.953 24 G HN 0.522 nan 8.290 nan 0.000 0.557 25 P HA -0.046 nan 4.420 nan 0.000 0.218 25 P C 2.168 179.417 177.300 -0.086 0.000 1.146 25 P CA 2.996 66.056 63.100 -0.066 0.000 0.820 25 P CB -0.378 31.292 31.700 -0.050 0.000 0.778 26 A N 0.321 123.081 122.820 -0.101 0.000 1.837 26 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 26 A C 2.114 179.608 177.584 -0.150 0.000 1.210 26 A CA 2.340 54.306 52.037 -0.119 0.000 0.632 26 A CB -1.759 17.160 19.000 -0.135 0.000 0.843 26 A HN 0.302 nan 8.150 nan 0.000 0.448 27 L N -2.616 118.482 121.223 -0.208 0.000 2.341 27 L HA 0.277 4.617 4.340 -0.000 0.000 0.214 27 L C 2.218 178.958 176.870 -0.217 0.000 1.115 27 L CA 1.128 55.809 54.840 -0.264 0.000 0.820 27 L CB -1.113 40.690 42.059 -0.427 0.000 0.944 27 L HN 0.298 nan 8.230 nan 0.000 0.452 28 G N 0.679 109.378 108.800 -0.169 0.000 2.475 28 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 28 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 28 G C 1.460 176.305 174.900 -0.092 0.000 1.125 28 G CA 1.038 46.066 45.100 -0.120 0.000 0.755 28 G HN 0.605 nan 8.290 nan 0.000 0.565 29 Q N -0.285 119.462 119.800 -0.088 0.000 2.084 29 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 29 Q C 2.702 178.663 176.000 -0.065 0.000 0.978 29 Q CA 1.238 57.002 55.803 -0.065 0.000 0.844 29 Q CB -0.209 28.493 28.738 -0.061 0.000 0.898 29 Q HN 0.353 nan 8.270 nan 0.000 0.426 30 Q N -0.522 119.224 119.800 -0.090 0.000 2.234 30 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 30 Q C 1.351 177.312 176.000 -0.065 0.000 0.980 30 Q CA 1.476 57.229 55.803 -0.084 0.000 0.869 30 Q CB -0.032 28.630 28.738 -0.126 0.000 0.912 30 Q HN 0.634 nan 8.270 nan 0.000 0.436 31 G N -0.768 107.988 108.800 -0.072 0.000 2.159 31 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.170 31 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.170 31 G C 0.061 174.938 174.900 -0.038 0.000 1.007 31 G CA 0.032 45.113 45.100 -0.033 0.000 0.672 31 G HN 0.159 nan 8.290 nan 0.000 0.507 32 V N 0.563 120.391 119.914 -0.143 0.000 3.051 32 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 32 V C 0.806 176.830 176.094 -0.118 0.000 1.083 32 V CA -0.029 62.107 62.300 -0.274 0.000 1.104 32 V CB 1.135 32.595 31.823 -0.606 0.000 1.027 32 V HN 0.398 nan 8.190 nan 0.000 0.483 33 N N 3.276 121.995 118.700 0.031 0.000 2.500 33 N HA 0.266 5.006 4.740 -0.000 0.000 0.236 33 N C 0.844 176.433 175.510 0.132 0.000 1.022 33 N CA -0.681 52.469 53.050 0.166 0.000 0.935 33 N CB 0.857 39.547 38.487 0.338 0.000 1.147 33 N HN 0.511 nan 8.380 nan 0.000 0.512 34 I N 1.523 122.119 120.570 0.043 0.000 2.065 34 I HA -0.355 3.815 4.170 -0.000 0.000 0.236 34 I C 2.453 178.648 176.117 0.130 0.000 1.028 34 I CA 1.770 63.103 61.300 0.055 0.000 1.299 34 I CB -0.828 37.185 38.000 0.022 0.000 1.015 34 I HN 0.619 nan 8.210 nan 0.000 0.396 35 M N 0.976 120.640 119.600 0.107 0.000 2.110 35 M HA -0.263 4.217 4.480 -0.000 0.000 0.257 35 M C 2.292 178.676 176.300 0.140 0.000 1.071 35 M CA 1.996 57.356 55.300 0.100 0.000 1.096 35 M CB -0.923 31.724 32.600 0.078 0.000 1.300 35 M HN 0.317 nan 8.290 nan 0.000 0.411 36 E N -1.064 119.260 120.200 0.206 0.000 2.070 36 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 36 E C 2.052 178.847 176.600 0.325 0.000 1.004 36 E CA 2.036 58.584 56.400 0.247 0.000 0.805 36 E CB -0.552 29.319 29.700 0.286 0.000 0.744 36 E HN 0.586 nan 8.360 nan 0.000 0.451 37 F N 1.214 121.363 119.950 0.332 0.000 2.134 37 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 37 F C 2.622 178.463 175.800 0.068 0.000 1.097 37 F CA 1.562 59.691 58.000 0.216 0.000 1.264 37 F CB -0.941 38.034 39.000 -0.041 0.000 1.001 37 F HN 0.211 nan 8.300 nan 0.000 0.479 38 C N 1.796 121.041 119.300 -0.093 0.000 2.388 38 C HA -0.223 4.236 4.460 -0.000 0.000 0.277 38 C C 2.935 177.836 174.990 -0.147 0.000 1.210 38 C CA 1.699 60.618 59.018 -0.165 0.000 1.743 38 C CB -1.192 26.538 27.740 -0.017 0.000 2.047 38 C HN 0.420 nan 8.230 nan 0.000 0.458 39 K N 0.704 121.075 120.400 -0.049 0.000 2.057 39 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 39 K C 2.310 178.892 176.600 -0.030 0.000 1.049 39 K CA 1.615 57.886 56.287 -0.026 0.000 0.931 39 K CB -0.987 31.521 32.500 0.013 0.000 0.714 39 K HN 0.637 nan 8.250 nan 0.000 0.440 40 A N 1.069 123.893 122.820 0.008 0.000 1.865 40 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 40 A C 2.136 179.769 177.584 0.081 0.000 1.191 40 A CA 1.457 53.566 52.037 0.119 0.000 0.623 40 A CB -0.801 18.393 19.000 0.324 0.000 0.826 40 A HN 0.293 nan 8.150 nan 0.000 0.444 41 F N 1.591 121.268 119.950 -0.455 0.000 2.046 41 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 41 F C 1.960 177.633 175.800 -0.211 0.000 1.123 41 F CA 2.176 59.859 58.000 -0.529 0.000 1.199 41 F CB -0.437 37.803 39.000 -1.267 0.000 0.972 41 F HN 0.212 nan 8.300 nan 0.000 0.474 42 N N 0.819 119.343 118.700 -0.294 0.000 2.430 42 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 42 N C 1.840 177.220 175.510 -0.217 0.000 1.032 42 N CA 1.008 53.891 53.050 -0.278 0.000 0.893 42 N CB -0.595 37.833 38.487 -0.100 0.000 0.957 42 N HN 0.476 nan 8.380 nan 0.000 0.442 43 A N 1.581 124.310 122.820 -0.151 0.000 1.835 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 43 A C 2.168 179.686 177.584 -0.110 0.000 1.199 43 A CA 1.335 53.319 52.037 -0.089 0.000 0.615 43 A CB -0.360 18.622 19.000 -0.030 0.000 0.838 43 A HN 0.200 nan 8.150 nan 0.000 0.444 44 K N -0.443 119.886 120.400 -0.118 0.000 2.148 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 44 K C 2.041 178.532 176.600 -0.182 0.000 1.050 44 K CA 1.567 57.787 56.287 -0.111 0.000 0.942 44 K CB -0.392 32.075 32.500 -0.055 0.000 0.724 44 K HN 0.732 nan 8.250 nan 0.000 0.446 45 T N -0.324 114.022 114.554 -0.347 0.000 3.025 45 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 45 T C 1.257 175.840 174.700 -0.195 0.000 1.126 45 T CA 1.161 63.038 62.100 -0.372 0.000 1.105 45 T CB -0.164 68.314 68.868 -0.650 0.000 0.884 45 T HN 0.071 nan 8.240 nan 0.000 0.522 46 D N 1.450 121.761 120.400 -0.150 0.000 2.084 46 D HA -0.041 4.599 4.640 -0.000 0.000 0.196 46 D C 2.471 178.729 176.300 -0.069 0.000 0.985 46 D CA 1.350 55.296 54.000 -0.091 0.000 0.826 46 D CB -0.293 40.463 40.800 -0.072 0.000 0.978 46 D HN 0.417 nan 8.370 nan 0.000 0.456 47 S N 0.686 116.347 115.700 -0.066 0.000 2.356 47 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 47 S C 1.342 175.916 174.600 -0.043 0.000 1.032 47 S CA 0.110 58.283 58.200 -0.046 0.000 1.005 47 S CB -0.036 63.141 63.200 -0.040 0.000 0.867 47 S HN 0.236 nan 8.310 nan 0.000 0.449 48 I N 2.507 123.043 120.570 -0.057 0.000 2.892 48 I HA -0.040 4.129 4.170 -0.000 0.000 0.287 48 I C 0.049 176.144 176.117 -0.038 0.000 1.205 48 I CA -0.399 60.876 61.300 -0.042 0.000 1.409 48 I CB 0.446 38.414 38.000 -0.052 0.000 1.367 48 I HN 0.190 nan 8.210 nan 0.000 0.597 49 E N 6.744 126.934 120.200 -0.017 0.000 2.820 49 E HA -0.094 4.256 4.350 -0.000 0.000 0.251 49 E C -0.571 176.021 176.600 -0.014 0.000 0.944 49 E CA 0.665 57.059 56.400 -0.010 0.000 0.955 49 E CB 0.021 29.723 29.700 0.003 0.000 0.904 49 E HN 0.386 nan 8.360 nan 0.000 0.513 50 K N 0.460 120.850 120.400 -0.017 0.000 2.144 50 K HA 0.348 4.668 4.320 -0.000 0.000 0.270 50 K C 1.032 177.632 176.600 -0.000 0.000 1.005 50 K CA 0.211 56.489 56.287 -0.016 0.000 0.932 50 K CB 1.113 33.601 32.500 -0.020 0.000 1.021 50 K HN 0.694 nan 8.250 nan 0.000 0.462 51 G N 1.473 110.279 108.800 0.009 0.000 2.176 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 51 G C -0.128 174.785 174.900 0.021 0.000 0.979 51 G CA -0.322 44.786 45.100 0.014 0.000 0.641 51 G HN 0.430 nan 8.290 nan 0.000 0.530 52 L N 2.412 123.651 121.223 0.027 0.000 2.305 52 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 52 L C -1.855 175.049 176.870 0.056 0.000 1.013 52 L CA -2.144 52.717 54.840 0.035 0.000 0.819 52 L CB 1.866 43.943 42.059 0.030 0.000 1.227 52 L HN -0.050 nan 8.230 nan 0.000 0.417 53 P HA 0.042 nan 4.420 nan 0.000 0.266 53 P C -0.859 176.494 177.300 0.088 0.000 1.215 53 P CA 0.005 63.147 63.100 0.070 0.000 0.763 53 P CB 1.540 33.267 31.700 0.045 0.000 0.806 54 I N 6.704 127.360 120.570 0.143 0.000 2.418 54 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 54 I C -2.542 173.677 176.117 0.170 0.000 1.008 54 I CA -3.515 57.885 61.300 0.166 0.000 1.104 54 I CB 2.458 40.584 38.000 0.209 0.000 1.264 54 I HN 0.161 nan 8.210 nan 0.000 0.438 55 P HA 0.138 nan 4.420 nan 0.000 0.276 55 P C -0.846 176.515 177.300 0.101 0.000 1.235 55 P CA 0.009 63.147 63.100 0.063 0.000 0.772 55 P CB 2.070 33.795 31.700 0.043 0.000 0.871 56 V N 4.573 124.513 119.914 0.044 0.000 2.735 56 V HA 0.362 4.482 4.120 -0.000 0.000 0.310 56 V C -0.887 175.193 176.094 -0.024 0.000 1.061 56 V CA -0.911 61.451 62.300 0.103 0.000 0.913 56 V CB 2.564 34.495 31.823 0.180 0.000 1.005 56 V HN 0.207 nan 8.190 nan 0.000 0.428 57 V N 8.064 127.974 119.914 -0.005 0.000 2.313 57 V HA 0.481 4.600 4.120 -0.000 0.000 0.278 57 V C 0.125 176.081 176.094 -0.230 0.000 1.017 57 V CA -0.332 61.850 62.300 -0.197 0.000 0.823 57 V CB 1.187 32.870 31.823 -0.232 0.000 1.010 57 V HN 0.703 nan 8.190 nan 0.000 0.443 58 I N 3.810 124.175 120.570 -0.342 0.000 2.396 58 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 58 I C 0.461 176.340 176.117 -0.396 0.000 0.999 58 I CA 0.205 61.337 61.300 -0.281 0.000 1.310 58 I CB 1.703 39.375 38.000 -0.547 0.000 1.404 58 I HN 0.514 nan 8.210 nan 0.000 0.496 59 T N 6.211 120.624 114.554 -0.236 0.000 2.815 59 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 59 T C -0.555 173.951 174.700 -0.324 0.000 1.000 59 T CA -0.415 61.548 62.100 -0.229 0.000 0.958 59 T CB 0.674 69.537 68.868 -0.008 0.000 0.944 59 T HN 0.218 nan 8.240 nan 0.000 0.442 60 V N 6.063 125.816 119.914 -0.268 0.000 2.716 60 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 60 V C -0.648 175.257 176.094 -0.316 0.000 1.053 60 V CA -0.612 61.535 62.300 -0.256 0.000 0.984 60 V CB 1.092 32.858 31.823 -0.095 0.000 1.021 60 V HN 0.803 nan 8.190 nan 0.000 0.467 61 Y N 0.658 121.037 120.300 0.131 0.000 2.654 61 Y HA 0.614 5.164 4.550 -0.000 0.000 0.327 61 Y C 1.364 177.308 175.900 0.073 0.000 1.122 61 Y CA -0.405 57.750 58.100 0.091 0.000 1.227 61 Y CB 0.853 39.361 38.460 0.079 0.000 1.370 61 Y HN 0.557 nan 8.280 nan 0.000 0.528 62 A N -0.199 122.766 122.820 0.242 0.000 2.019 62 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 62 A C 1.847 179.511 177.584 0.134 0.000 1.164 62 A CA 1.971 54.092 52.037 0.139 0.000 0.644 62 A CB -0.732 18.328 19.000 0.100 0.000 0.805 62 A HN 0.870 nan 8.150 nan 0.000 0.449 63 D N -0.861 119.644 120.400 0.174 0.000 2.265 63 D HA -0.198 4.442 4.640 -0.000 0.000 0.208 63 D C 0.982 177.374 176.300 0.154 0.000 0.977 63 D CA 1.131 55.218 54.000 0.145 0.000 0.871 63 D CB -0.121 40.773 40.800 0.157 0.000 0.925 63 D HN 0.506 nan 8.370 nan 0.000 0.485 64 R N -1.235 119.375 120.500 0.182 0.000 3.728 64 R HA -0.149 4.191 4.340 -0.000 0.000 0.478 64 R C 0.630 177.086 176.300 0.261 0.000 0.932 64 R CA 0.820 57.020 56.100 0.166 0.000 1.317 64 R CB -2.271 28.103 30.300 0.123 0.000 1.987 64 R HN 0.135 nan 8.270 nan 0.000 0.509 65 S N 0.022 115.887 115.700 0.275 0.000 2.617 65 S HA 0.638 5.108 4.470 -0.000 0.000 0.259 65 S C -0.124 174.672 174.600 0.328 0.000 1.301 65 S CA -0.031 58.322 58.200 0.255 0.000 0.984 65 S CB 0.543 63.876 63.200 0.222 0.000 0.954 65 S HN 0.278 nan 8.310 nan 0.000 0.572 66 F N -1.275 118.753 119.950 0.131 0.000 2.741 66 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 66 F C -0.599 175.283 175.800 0.136 0.000 1.149 66 F CA -0.687 57.282 58.000 -0.051 0.000 0.930 66 F CB 1.066 40.018 39.000 -0.080 0.000 1.312 66 F HN 0.672 nan 8.300 nan 0.000 0.450 67 T N -0.670 114.033 114.554 0.249 0.000 2.865 67 T HA 0.903 5.253 4.350 -0.000 0.000 0.294 67 T C -1.373 173.535 174.700 0.346 0.000 1.119 67 T CA -0.830 61.386 62.100 0.193 0.000 1.007 67 T CB 2.417 71.350 68.868 0.109 0.000 1.225 67 T HN 1.436 nan 8.240 nan 0.000 0.515 68 F N -0.757 119.304 119.950 0.185 0.000 2.665 68 F HA 0.685 5.212 4.527 -0.000 0.000 0.308 68 F C -1.088 174.805 175.800 0.156 0.000 1.112 68 F CA -1.639 56.451 58.000 0.149 0.000 0.972 68 F CB 0.971 40.127 39.000 0.260 0.000 1.295 68 F HN 0.611 nan 8.300 nan 0.000 0.440 69 V N -0.525 119.525 119.914 0.226 0.000 2.435 69 V HA 0.749 4.869 4.120 -0.000 0.000 0.290 69 V C -0.363 175.891 176.094 0.266 0.000 1.030 69 V CA -0.382 62.016 62.300 0.163 0.000 0.881 69 V CB 1.050 32.943 31.823 0.116 0.000 0.983 69 V HN 1.057 nan 8.190 nan 0.000 0.445 70 T N 4.840 119.551 114.554 0.263 0.000 2.744 70 T HA 0.488 4.838 4.350 -0.000 0.000 0.291 70 T C 0.095 174.898 174.700 0.170 0.000 0.957 70 T CA -0.317 61.957 62.100 0.290 0.000 1.002 70 T CB 0.487 69.535 68.868 0.300 0.000 0.919 70 T HN 0.948 nan 8.240 nan 0.000 0.468 71 K N 1.964 122.456 120.400 0.154 0.000 2.443 71 K HA 0.535 4.855 4.320 -0.000 0.000 0.284 71 K C 0.330 176.985 176.600 0.091 0.000 0.992 71 K CA -0.794 55.556 56.287 0.105 0.000 1.292 71 K CB 0.201 32.757 32.500 0.092 0.000 1.705 71 K HN 0.487 nan 8.250 nan 0.000 0.778 72 T N 2.197 116.794 114.554 0.071 0.000 2.929 72 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 72 T C -2.589 172.147 174.700 0.060 0.000 1.014 72 T CA -2.564 59.572 62.100 0.059 0.000 1.051 72 T CB 1.006 69.901 68.868 0.044 0.000 1.028 72 T HN 0.187 nan 8.240 nan 0.000 0.485 73 P HA 0.206 nan 4.420 nan 0.000 0.268 73 P C -2.701 174.623 177.300 0.040 0.000 1.208 73 P CA -1.209 61.922 63.100 0.051 0.000 0.777 73 P CB -0.754 30.974 31.700 0.045 0.000 0.875 74 P HA -0.083 nan 4.420 nan 0.000 0.266 74 P C 0.849 178.163 177.300 0.024 0.000 1.193 74 P CA 0.509 63.626 63.100 0.028 0.000 0.770 74 P CB 0.119 31.833 31.700 0.024 0.000 0.836 75 A N 3.642 126.474 122.820 0.021 0.000 1.902 75 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 75 A C 2.145 179.738 177.584 0.015 0.000 1.181 75 A CA 2.164 54.212 52.037 0.018 0.000 0.623 75 A CB -1.677 17.333 19.000 0.016 0.000 0.818 75 A HN 0.554 nan 8.150 nan 0.000 0.443 76 A N -0.469 122.359 122.820 0.014 0.000 1.883 76 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 76 A C 2.258 179.850 177.584 0.012 0.000 1.186 76 A CA 2.023 54.067 52.037 0.012 0.000 0.624 76 A CB -1.060 17.946 19.000 0.010 0.000 0.822 76 A HN 0.428 nan 8.150 nan 0.000 0.444 77 V N 0.229 120.152 119.914 0.015 0.000 2.261 77 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 77 V C 2.579 178.683 176.094 0.016 0.000 1.047 77 V CA 1.999 64.308 62.300 0.016 0.000 1.015 77 V CB -0.885 30.950 31.823 0.020 0.000 0.642 77 V HN 0.578 nan 8.190 nan 0.000 0.446 78 L N -0.672 120.562 121.223 0.017 0.000 2.079 78 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 78 L C 2.447 179.325 176.870 0.013 0.000 1.081 78 L CA 1.554 56.403 54.840 0.016 0.000 0.752 78 L CB -0.611 41.459 42.059 0.017 0.000 0.896 78 L HN 0.323 nan 8.230 nan 0.000 0.433 79 L N -0.483 120.747 121.223 0.012 0.000 2.093 79 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 79 L C 2.669 179.545 176.870 0.009 0.000 1.085 79 L CA 1.272 56.118 54.840 0.010 0.000 0.755 79 L CB -0.435 41.630 42.059 0.009 0.000 0.904 79 L HN 0.249 nan 8.230 nan 0.000 0.435 80 K N 0.309 120.714 120.400 0.009 0.000 2.026 80 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 80 K C 2.147 178.751 176.600 0.008 0.000 1.048 80 K CA 1.372 57.664 56.287 0.008 0.000 0.929 80 K CB -0.066 32.439 32.500 0.009 0.000 0.713 80 K HN 0.276 nan 8.250 nan 0.000 0.439 81 K N 0.633 121.038 120.400 0.009 0.000 2.002 81 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 81 K C 2.315 178.919 176.600 0.008 0.000 1.048 81 K CA 1.368 57.660 56.287 0.009 0.000 0.930 81 K CB -0.276 32.230 32.500 0.010 0.000 0.714 81 K HN 0.118 nan 8.250 nan 0.000 0.438 82 A N 1.745 124.570 122.820 0.008 0.000 1.892 82 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 82 A C 2.415 180.003 177.584 0.006 0.000 1.188 82 A CA 2.179 54.220 52.037 0.007 0.000 0.631 82 A CB -0.856 18.149 19.000 0.008 0.000 0.822 82 A HN 0.381 nan 8.150 nan 0.000 0.447 83 A N -2.143 120.680 122.820 0.006 0.000 2.015 83 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 83 A C 2.102 179.689 177.584 0.005 0.000 1.163 83 A CA 1.589 53.629 52.037 0.005 0.000 0.646 83 A CB -1.009 17.994 19.000 0.005 0.000 0.806 83 A HN 2.071 nan 8.150 nan 0.000 0.448 84 G N -0.797 108.006 108.800 0.005 0.000 2.136 84 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 84 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 84 G C 0.210 175.113 174.900 0.005 0.000 0.989 84 G CA 0.319 45.421 45.100 0.005 0.000 0.682 84 G HN 1.378 nan 8.290 nan 0.000 0.522 85 I N -3.422 117.151 120.570 0.005 0.000 2.676 85 I HA 0.735 4.905 4.170 -0.000 0.000 0.309 85 I C 1.116 177.236 176.117 0.005 0.000 0.990 85 I CA -1.277 60.025 61.300 0.004 0.000 1.168 85 I CB 1.264 39.267 38.000 0.004 0.000 1.343 85 I HN -0.106 nan 8.210 nan 0.000 0.482 86 K N 1.640 122.043 120.400 0.004 0.000 2.166 86 K HA 0.156 4.476 4.320 -0.000 0.000 0.201 86 K C 0.731 177.334 176.600 0.004 0.000 1.052 86 K CA 0.551 56.840 56.287 0.005 0.000 0.969 86 K CB 0.238 32.740 32.500 0.004 0.000 0.761 86 K HN 0.725 nan 8.250 nan 0.000 0.459 87 S N -0.843 114.859 115.700 0.004 0.000 2.661 87 S HA 0.564 5.034 4.470 -0.000 0.000 0.285 87 S C -0.147 174.455 174.600 0.003 0.000 1.138 87 S CA -0.792 57.410 58.200 0.004 0.000 0.855 87 S CB 1.478 64.680 63.200 0.003 0.000 1.136 87 S HN 0.240 nan 8.310 nan 0.000 0.484 88 G N 0.869 109.671 108.800 0.003 0.000 2.570 88 G HA2 0.301 4.261 3.960 -0.000 0.000 0.276 88 G HA3 0.301 4.261 3.960 -0.000 0.000 0.276 88 G C 1.060 175.961 174.900 0.003 0.000 1.346 88 G CA 0.268 45.370 45.100 0.003 0.000 1.034 88 G HN 1.190 nan 8.290 nan 0.000 0.512 89 S N -2.041 113.661 115.700 0.002 0.000 2.558 89 S HA 0.306 4.776 4.470 -0.000 0.000 0.217 89 S C 1.961 176.562 174.600 0.002 0.000 0.975 89 S CA 0.900 59.101 58.200 0.002 0.000 0.912 89 S CB -0.027 63.175 63.200 0.002 0.000 0.776 89 S HN 2.282 nan 8.310 nan 0.000 0.526 90 G N 1.714 110.515 108.800 0.001 0.000 3.444 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 90 G C 0.160 175.060 174.900 0.001 0.000 1.358 90 G CA 0.496 45.597 45.100 0.001 0.000 0.880 90 G HN 0.565 nan 8.290 nan 0.000 0.555 91 K N 2.308 122.709 120.400 0.001 0.000 2.682 91 K HA 0.533 4.853 4.320 -0.000 0.000 0.189 91 K C -2.624 173.976 176.600 0.001 0.000 1.062 91 K CA -1.814 54.473 56.287 0.001 0.000 0.997 91 K CB 1.761 34.262 32.500 0.001 0.000 1.405 91 K HN 0.269 nan 8.250 nan 0.000 0.588 92 P HA 0.017 nan 4.420 nan 0.000 0.266 92 P C -0.241 177.061 177.300 0.002 0.000 1.193 92 P CA 0.423 63.525 63.100 0.002 0.000 0.770 92 P CB 0.489 32.191 31.700 0.002 0.000 0.836 93 N N -0.785 117.916 118.700 0.002 0.000 2.649 93 N HA -0.306 4.434 4.740 -0.000 0.000 0.214 93 N C 1.154 176.665 175.510 0.002 0.000 1.042 93 N CA 1.818 54.870 53.050 0.002 0.000 1.906 93 N CB -1.251 37.237 38.487 0.002 0.000 0.898 93 N HN 0.467 nan 8.380 nan 0.000 0.532 94 K N 1.161 121.562 120.400 0.002 0.000 2.031 94 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 94 K C -0.294 176.307 176.600 0.001 0.000 1.049 94 K CA 1.682 57.970 56.287 0.001 0.000 0.939 94 K CB 0.195 32.696 32.500 0.001 0.000 0.717 94 K HN 0.252 nan 8.250 nan 0.000 0.438 95 D N 0.594 120.995 120.400 0.001 0.000 2.629 95 D HA 0.132 4.772 4.640 -0.000 0.000 0.250 95 D C -1.715 174.586 176.300 0.002 0.000 1.126 95 D CA -0.800 53.201 54.000 0.002 0.000 0.852 95 D CB 1.275 42.076 40.800 0.001 0.000 1.335 95 D HN 0.207 nan 8.370 nan 0.000 0.518 96 K N 2.054 122.455 120.400 0.002 0.000 2.248 96 K HA 0.380 4.700 4.320 -0.000 0.000 0.281 96 K C 0.751 177.353 176.600 0.002 0.000 1.054 96 K CA -0.765 55.524 56.287 0.002 0.000 0.903 96 K CB 1.722 34.223 32.500 0.002 0.000 1.077 96 K HN 0.204 nan 8.250 nan 0.000 0.474 97 V N 0.217 120.132 119.914 0.003 0.000 3.052 97 V HA 0.296 4.416 4.120 -0.000 0.000 0.254 97 V C 0.754 176.849 176.094 0.003 0.000 1.100 97 V CA 0.795 63.097 62.300 0.003 0.000 1.112 97 V CB -0.447 31.378 31.823 0.003 0.000 0.738 97 V HN 0.873 nan 8.190 nan 0.000 0.469 98 G N 0.409 109.211 108.800 0.003 0.000 2.606 98 G HA2 0.617 4.577 3.960 -0.000 0.000 0.300 98 G HA3 0.617 4.577 3.960 -0.000 0.000 0.300 98 G C -1.661 173.241 174.900 0.003 0.000 1.360 98 G CA -0.430 44.672 45.100 0.003 0.000 0.783 98 G HN 0.440 nan 8.290 nan 0.000 0.484 99 K N -0.796 119.607 120.400 0.004 0.000 2.512 99 K HA 0.784 5.104 4.320 -0.000 0.000 0.263 99 K C -1.736 174.867 176.600 0.004 0.000 0.966 99 K CA -0.816 55.473 56.287 0.004 0.000 0.851 99 K CB 2.050 34.552 32.500 0.003 0.000 1.395 99 K HN 0.563 nan 8.250 nan 0.000 0.440 100 I N 1.156 121.729 120.570 0.004 0.000 2.656 100 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 100 I C -0.035 176.085 176.117 0.005 0.000 1.144 100 I CA -0.905 60.398 61.300 0.005 0.000 1.038 100 I CB 2.577 40.580 38.000 0.006 0.000 1.244 100 I HN 0.873 nan 8.210 nan 0.000 0.420 101 S N 5.125 120.828 115.700 0.004 0.000 2.593 101 S HA 0.318 4.788 4.470 -0.000 0.000 0.269 101 S C 1.078 175.681 174.600 0.005 0.000 1.334 101 S CA -0.555 57.648 58.200 0.004 0.000 1.015 101 S CB 1.393 64.595 63.200 0.004 0.000 0.912 101 S HN 0.599 nan 8.310 nan 0.000 0.541 102 R N 1.120 121.622 120.500 0.004 0.000 2.120 102 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 102 R C 2.471 178.774 176.300 0.005 0.000 1.123 102 R CA 1.358 57.461 56.100 0.005 0.000 0.975 102 R CB -1.488 28.814 30.300 0.004 0.000 0.866 102 R HN 0.872 nan 8.270 nan 0.000 0.446 103 A N 1.136 123.959 122.820 0.005 0.000 1.877 103 A HA -0.218 4.101 4.320 -0.000 0.000 0.216 103 A C 2.142 179.729 177.584 0.006 0.000 1.186 103 A CA 1.244 53.284 52.037 0.005 0.000 0.620 103 A CB -0.444 18.559 19.000 0.004 0.000 0.822 103 A HN 0.337 nan 8.150 nan 0.000 0.443 104 Q N -0.424 119.380 119.800 0.006 0.000 2.061 104 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 104 Q C 2.120 178.124 176.000 0.007 0.000 0.984 104 Q CA 1.628 57.435 55.803 0.006 0.000 0.846 104 Q CB -0.401 28.341 28.738 0.006 0.000 0.902 104 Q HN 0.689 nan 8.270 nan 0.000 0.421 105 L N 0.512 121.739 121.223 0.007 0.000 2.079 105 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 105 L C 2.453 179.328 176.870 0.008 0.000 1.081 105 L CA 1.376 56.221 54.840 0.008 0.000 0.752 105 L CB -0.536 41.528 42.059 0.007 0.000 0.896 105 L HN 0.361 nan 8.230 nan 0.000 0.433 106 Q N -0.187 119.617 119.800 0.007 0.000 2.124 106 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 106 Q C 2.075 178.080 176.000 0.008 0.000 0.977 106 Q CA 1.420 57.227 55.803 0.008 0.000 0.850 106 Q CB -0.081 28.661 28.738 0.007 0.000 0.901 106 Q HN 0.588 nan 8.270 nan 0.000 0.429 107 E N 0.603 120.808 120.200 0.008 0.000 2.072 107 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 107 E C 2.000 178.606 176.600 0.010 0.000 0.985 107 E CA 0.886 57.291 56.400 0.009 0.000 0.801 107 E CB -0.071 29.634 29.700 0.008 0.000 0.750 107 E HN 0.378 nan 8.360 nan 0.000 0.452 108 I N 1.205 121.781 120.570 0.011 0.000 2.252 108 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 108 I C 2.594 178.719 176.117 0.014 0.000 1.102 108 I CA 0.747 62.055 61.300 0.013 0.000 1.385 108 I CB -0.343 37.664 38.000 0.012 0.000 1.064 108 I HN 0.058 nan 8.210 nan 0.000 0.414 109 A N 0.343 123.171 122.820 0.012 0.000 1.940 109 A HA -0.292 4.027 4.320 -0.000 0.000 0.219 109 A C 2.247 179.839 177.584 0.013 0.000 1.176 109 A CA 1.970 54.015 52.037 0.013 0.000 0.631 109 A CB -0.566 18.441 19.000 0.011 0.000 0.814 109 A HN 0.404 nan 8.150 nan 0.000 0.446 110 Q N -0.298 119.509 119.800 0.012 0.000 2.079 110 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 110 Q C 2.010 178.019 176.000 0.015 0.000 0.974 110 Q CA 2.477 58.288 55.803 0.012 0.000 0.840 110 Q CB -0.885 27.860 28.738 0.011 0.000 0.898 110 Q HN 0.580 nan 8.270 nan 0.000 0.430 111 T N 1.014 115.577 114.554 0.015 0.000 2.674 111 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 111 T C 1.438 176.151 174.700 0.022 0.000 1.039 111 T CA 1.449 63.560 62.100 0.018 0.000 1.150 111 T CB -0.097 68.782 68.868 0.018 0.000 0.864 111 T HN 0.196 nan 8.240 nan 0.000 0.427 112 K N 1.459 121.872 120.400 0.022 0.000 2.365 112 K HA 0.240 4.560 4.320 -0.000 0.000 0.199 112 K C 2.511 179.125 176.600 0.024 0.000 1.045 112 K CA 0.712 57.014 56.287 0.025 0.000 0.962 112 K CB -0.719 31.795 32.500 0.023 0.000 0.759 112 K HN 0.353 nan 8.250 nan 0.000 0.469 113 A N 2.166 124.999 122.820 0.021 0.000 1.923 113 A HA -0.327 3.993 4.320 -0.000 0.000 0.222 113 A C 2.462 180.059 177.584 0.022 0.000 1.258 113 A CA 2.856 54.905 52.037 0.019 0.000 0.670 113 A CB -0.940 18.070 19.000 0.017 0.000 0.834 113 A HN 0.359 nan 8.150 nan 0.000 0.470 114 A N -0.877 121.958 122.820 0.025 0.000 1.892 114 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 114 A C 1.782 179.385 177.584 0.032 0.000 1.188 114 A CA 2.049 54.103 52.037 0.028 0.000 0.631 114 A CB -0.596 18.423 19.000 0.031 0.000 0.822 114 A HN 0.567 nan 8.150 nan 0.000 0.447 115 D N -1.039 119.382 120.400 0.035 0.000 2.323 115 D HA 0.098 4.738 4.640 -0.000 0.000 0.209 115 D C 0.673 176.993 176.300 0.032 0.000 0.973 115 D CA 0.412 54.435 54.000 0.038 0.000 0.874 115 D CB -0.015 40.810 40.800 0.043 0.000 0.930 115 D HN 0.461 nan 8.370 nan 0.000 0.521 116 M N -0.234 119.382 119.600 0.027 0.000 2.314 116 M HA 0.067 4.547 4.480 -0.000 0.000 0.342 116 M C 1.613 177.924 176.300 0.020 0.000 1.171 116 M CA -0.056 55.257 55.300 0.022 0.000 1.098 116 M CB 1.879 34.490 32.600 0.020 0.000 1.559 116 M HN -0.311 nan 8.290 nan 0.000 0.459 117 T N 1.358 115.923 114.554 0.018 0.000 3.023 117 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 117 T C 0.932 175.639 174.700 0.013 0.000 1.093 117 T CA 0.636 62.745 62.100 0.015 0.000 1.129 117 T CB -0.317 68.559 68.868 0.014 0.000 0.899 117 T HN 0.904 nan 8.240 nan 0.000 0.491 118 G N 0.625 109.433 108.800 0.013 0.000 2.227 118 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 118 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 118 G C 1.098 176.004 174.900 0.010 0.000 0.910 118 G CA 0.246 45.353 45.100 0.011 0.000 0.922 118 G HN 0.510 nan 8.290 nan 0.000 0.385 119 A N 2.598 125.423 122.820 0.009 0.000 1.897 119 A HA 0.211 4.530 4.320 -0.000 0.000 0.215 119 A C 1.220 178.809 177.584 0.008 0.000 1.181 119 A CA 1.786 53.827 52.037 0.008 0.000 0.620 119 A CB -0.122 18.882 19.000 0.007 0.000 0.821 119 A HN 0.821 nan 8.150 nan 0.000 0.443 120 D N -2.187 118.218 120.400 0.007 0.000 2.493 120 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 120 D C 1.091 177.396 176.300 0.008 0.000 1.049 120 D CA -0.318 53.686 54.000 0.007 0.000 1.008 120 D CB 0.406 41.210 40.800 0.006 0.000 1.398 120 D HN 0.084 nan 8.370 nan 0.000 0.513 121 I N -1.401 119.173 120.570 0.007 0.000 2.264 121 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 121 I C 1.155 177.276 176.117 0.007 0.000 1.111 121 I CA 1.468 62.773 61.300 0.008 0.000 1.382 121 I CB -1.398 36.606 38.000 0.007 0.000 1.060 121 I HN 0.348 nan 8.210 nan 0.000 0.418 122 E N 2.319 122.523 120.200 0.006 0.000 2.058 122 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 122 E C 2.466 179.070 176.600 0.007 0.000 0.997 122 E CA 2.020 58.423 56.400 0.006 0.000 0.801 122 E CB -0.557 29.146 29.700 0.005 0.000 0.746 122 E HN 0.669 nan 8.360 nan 0.000 0.450 123 A N 0.699 123.523 122.820 0.007 0.000 1.883 123 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 123 A C 2.227 179.816 177.584 0.008 0.000 1.186 123 A CA 1.907 53.948 52.037 0.007 0.000 0.624 123 A CB -0.563 18.441 19.000 0.007 0.000 0.822 123 A HN 0.178 nan 8.150 nan 0.000 0.444 124 M N -1.063 118.543 119.600 0.009 0.000 2.067 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 124 M C 2.326 178.632 176.300 0.010 0.000 1.069 124 M CA 2.086 57.392 55.300 0.010 0.000 1.117 124 M CB -0.914 31.693 32.600 0.011 0.000 1.334 124 M HN 0.446 nan 8.290 nan 0.000 0.407 125 T N -0.086 114.474 114.554 0.009 0.000 2.685 125 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 125 T C 1.837 176.542 174.700 0.008 0.000 1.034 125 T CA 1.424 63.529 62.100 0.008 0.000 1.149 125 T CB -0.373 68.499 68.868 0.007 0.000 0.860 125 T HN 0.348 nan 8.240 nan 0.000 0.449 126 R N 0.469 120.973 120.500 0.008 0.000 2.193 126 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 126 R C 2.463 178.768 176.300 0.008 0.000 1.055 126 R CA 0.816 56.920 56.100 0.007 0.000 0.995 126 R CB -0.156 30.147 30.300 0.006 0.000 0.893 126 R HN 0.267 nan 8.270 nan 0.000 0.459 127 S N 0.877 116.582 115.700 0.009 0.000 2.368 127 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 127 S C 1.853 176.459 174.600 0.010 0.000 1.029 127 S CA 0.933 59.139 58.200 0.009 0.000 0.988 127 S CB -0.039 63.168 63.200 0.011 0.000 0.838 127 S HN 0.293 nan 8.310 nan 0.000 0.462 128 I N 1.515 122.091 120.570 0.010 0.000 2.315 128 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 128 I C 2.364 178.487 176.117 0.009 0.000 1.117 128 I CA 1.108 62.414 61.300 0.010 0.000 1.404 128 I CB -0.417 37.590 38.000 0.011 0.000 1.071 128 I HN 0.340 nan 8.210 nan 0.000 0.419 129 E N 0.915 121.120 120.200 0.008 0.000 2.153 129 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 129 E C 2.292 178.896 176.600 0.007 0.000 0.988 129 E CA 1.168 57.572 56.400 0.007 0.000 0.811 129 E CB -0.301 29.403 29.700 0.006 0.000 0.746 129 E HN 0.600 nan 8.360 nan 0.000 0.466 130 G N 1.208 110.012 108.800 0.007 0.000 2.422 130 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 130 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 130 G C 1.803 176.707 174.900 0.007 0.000 1.146 130 G CA 1.569 46.673 45.100 0.006 0.000 0.769 130 G HN 0.410 nan 8.290 nan 0.000 0.547 131 T N -0.948 113.610 114.554 0.008 0.000 2.857 131 T HA 0.243 4.592 4.350 -0.000 0.000 0.266 131 T C 2.582 177.286 174.700 0.007 0.000 1.048 131 T CA 1.655 63.760 62.100 0.008 0.000 1.139 131 T CB -0.360 68.514 68.868 0.009 0.000 0.874 131 T HN 0.318 nan 8.240 nan 0.000 0.455 132 A N 2.318 125.142 122.820 0.007 0.000 1.902 132 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 132 A C 2.594 180.182 177.584 0.005 0.000 1.181 132 A CA 1.338 53.379 52.037 0.006 0.000 0.623 132 A CB -0.649 18.355 19.000 0.006 0.000 0.818 132 A HN 0.569 nan 8.150 nan 0.000 0.443 133 R N -0.073 120.430 120.500 0.005 0.000 2.189 133 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 133 R C 1.896 178.199 176.300 0.004 0.000 1.092 133 R CA 1.301 57.403 56.100 0.004 0.000 0.989 133 R CB -0.257 30.045 30.300 0.004 0.000 0.876 133 R HN 0.484 nan 8.270 nan 0.000 0.457 134 S N 0.512 116.214 115.700 0.004 0.000 2.501 134 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 134 S C 1.630 176.232 174.600 0.004 0.000 0.997 134 S CA 0.587 58.789 58.200 0.004 0.000 0.919 134 S CB 0.218 63.421 63.200 0.005 0.000 0.778 134 S HN 0.242 nan 8.310 nan 0.000 0.523 135 M N 0.362 119.965 119.600 0.004 0.000 2.441 135 M HA 0.224 4.704 4.480 -0.000 0.000 0.244 135 M C 1.303 177.605 176.300 0.004 0.000 1.122 135 M CA 0.323 55.625 55.300 0.004 0.000 1.041 135 M CB 0.335 32.938 32.600 0.005 0.000 1.438 135 M HN 0.397 nan 8.290 nan 0.000 0.484 136 G N 2.012 110.814 108.800 0.004 0.000 2.160 136 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 136 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 136 G C -0.242 174.660 174.900 0.003 0.000 1.022 136 G CA -0.291 44.811 45.100 0.003 0.000 0.741 136 G HN 0.404 nan 8.290 nan 0.000 0.508 137 L N 0.788 122.014 121.223 0.004 0.000 2.294 137 L HA 0.525 4.865 4.340 -0.000 0.000 0.283 137 L C 0.707 177.580 176.870 0.004 0.000 1.015 137 L CA -1.131 53.711 54.840 0.004 0.000 0.831 137 L CB 1.597 43.659 42.059 0.005 0.000 1.217 137 L HN -0.048 nan 8.230 nan 0.000 0.420 138 V N 3.900 123.816 119.914 0.004 0.000 2.953 138 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 138 V C 0.252 176.348 176.094 0.004 0.000 1.073 138 V CA -0.512 61.790 62.300 0.004 0.000 1.064 138 V CB 2.154 33.979 31.823 0.003 0.000 1.047 138 V HN 0.424 nan 8.190 nan 0.000 0.478 139 V N 3.376 123.293 119.914 0.004 0.000 2.483 139 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 139 V C -0.294 175.802 176.094 0.004 0.000 1.027 139 V CA -0.669 61.633 62.300 0.004 0.000 0.855 139 V CB 1.718 33.544 31.823 0.004 0.000 0.995 139 V HN 0.981 nan 8.190 nan 0.000 0.424 140 E N 2.639 122.841 120.200 0.004 0.000 2.134 140 E HA 0.411 4.761 4.350 -0.000 0.000 0.278 140 E C -0.746 175.856 176.600 0.003 0.000 0.959 140 E CA -0.595 55.807 56.400 0.003 0.000 0.783 140 E CB 2.319 32.021 29.700 0.003 0.000 1.095 140 E HN 0.622 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683