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 1xzq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDTIVAVATP PGKGAIAILR LSGPDSWKIV QKHLRTRSKI VPRKAIHGWI DATA SEQUENCE HENGEDVDEV VVVFYKSPKS YTGEDMVEVM CHGGPLVVKK LLDLFLKSGA DATA SEQUENCE RMAEPGEFTK RAFLNGK 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 D N 2.272 122.662 120.400 -0.018 0.000 2.429 2 D HA 0.067 4.707 4.640 -0.000 0.000 0.233 2 D C -0.298 175.991 176.300 -0.019 0.000 1.202 2 D CA 0.784 54.777 54.000 -0.012 0.000 0.879 2 D CB 0.722 41.514 40.800 -0.014 0.000 1.212 2 D HN 0.586 nan 8.370 nan 0.000 0.465 3 T N 1.481 116.034 114.554 -0.002 0.000 2.743 3 T HA 0.417 4.767 4.350 -0.000 0.000 0.293 3 T C 0.511 175.203 174.700 -0.014 0.000 0.945 3 T CA -0.549 61.552 62.100 0.001 0.000 1.030 3 T CB 0.200 69.089 68.868 0.035 0.000 0.912 3 T HN 0.210 nan 8.240 nan 0.000 0.483 4 I N 1.389 121.927 120.570 -0.053 0.000 2.783 4 I HA 0.908 5.078 4.170 -0.000 0.000 0.312 4 I C -0.454 175.669 176.117 0.010 0.000 0.988 4 I CA -1.034 60.221 61.300 -0.075 0.000 1.182 4 I CB 1.496 39.342 38.000 -0.256 0.000 1.368 4 I HN 0.365 nan 8.210 nan 0.000 0.511 5 V N 2.882 122.833 119.914 0.062 0.000 2.950 5 V HA 0.873 4.993 4.120 -0.000 0.000 0.295 5 V C -1.363 174.822 176.094 0.150 0.000 1.297 5 V CA 0.287 62.657 62.300 0.116 0.000 0.962 5 V CB 1.679 33.510 31.823 0.013 0.000 1.081 5 V HN 1.412 nan 8.190 nan 0.000 0.432 6 A N 4.623 127.540 122.820 0.163 0.000 2.605 6 A HA 0.789 5.109 4.320 -0.000 0.000 0.294 6 A C -1.153 176.449 177.584 0.029 0.000 1.062 6 A CA -0.357 51.751 52.037 0.117 0.000 0.682 6 A CB 1.795 20.911 19.000 0.194 0.000 1.278 6 A HN 1.513 nan 8.150 nan 0.000 0.410 7 V N 1.114 121.041 119.914 0.021 0.000 2.585 7 V HA 0.390 4.510 4.120 -0.000 0.000 0.296 7 V C 1.271 177.336 176.094 -0.048 0.000 1.035 7 V CA 0.955 63.248 62.300 -0.013 0.000 1.084 7 V CB 1.045 32.867 31.823 -0.000 0.000 0.953 7 V HN 1.431 nan 8.190 nan 0.000 0.483 8 A N 3.360 126.126 122.820 -0.091 0.000 2.470 8 A HA 0.377 4.697 4.320 -0.000 0.000 0.251 8 A C 0.950 178.471 177.584 -0.105 0.000 1.245 8 A CA 0.468 52.427 52.037 -0.130 0.000 0.932 8 A CB 0.020 18.892 19.000 -0.212 0.000 1.037 8 A HN 0.850 nan 8.150 nan 0.000 0.522 9 T N -2.566 111.942 114.554 -0.076 0.000 2.949 9 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 9 T C -2.845 171.828 174.700 -0.045 0.000 1.034 9 T CA -1.897 60.164 62.100 -0.065 0.000 1.018 9 T CB 0.810 69.641 68.868 -0.062 0.000 1.135 9 T HN -0.047 nan 8.240 nan 0.000 0.532 10 P HA 0.270 nan 4.420 nan 0.000 0.269 10 P C -2.288 174.999 177.300 -0.022 0.000 1.217 10 P CA -0.842 62.240 63.100 -0.029 0.000 0.783 10 P CB -0.280 31.402 31.700 -0.029 0.000 0.898 11 P HA 0.407 nan 4.420 nan 0.000 0.281 11 P C -0.057 177.237 177.300 -0.010 0.000 1.249 11 P CA 0.103 63.197 63.100 -0.010 0.000 0.810 11 P CB 1.019 32.715 31.700 -0.007 0.000 1.008 12 G N 0.449 109.245 108.800 -0.007 0.000 2.525 12 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.685 12 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.685 12 G C -1.044 173.853 174.900 -0.006 0.000 1.290 12 G CA -0.803 44.294 45.100 -0.006 0.000 0.915 12 G HN 0.785 nan 8.290 nan 0.000 0.548 13 K N 0.342 120.739 120.400 -0.004 0.000 2.326 13 K HA 0.598 4.918 4.320 -0.000 0.000 0.275 13 K C 0.578 177.175 176.600 -0.005 0.000 1.018 13 K CA 0.527 56.813 56.287 -0.002 0.000 0.962 13 K CB 0.657 33.157 32.500 -0.001 0.000 0.953 13 K HN 1.677 nan 8.250 nan 0.000 0.475 14 G N 0.977 109.775 108.800 -0.002 0.000 2.600 14 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 14 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 14 G C -0.393 174.507 174.900 -0.000 0.000 1.408 14 G CA -0.087 45.009 45.100 -0.007 0.000 0.782 14 G HN 0.560 nan 8.290 nan 0.000 0.482 15 A N -1.200 121.613 122.820 -0.011 0.000 2.030 15 A HA 0.621 4.941 4.320 -0.000 0.000 0.215 15 A C 0.591 178.151 177.584 -0.040 0.000 1.164 15 A CA 1.127 53.159 52.037 -0.007 0.000 0.697 15 A CB -0.206 18.783 19.000 -0.019 0.000 0.827 15 A HN 0.564 nan 8.150 nan 0.000 0.457 16 I N -1.977 118.558 120.570 -0.058 0.000 2.752 16 I HA 0.616 4.786 4.170 -0.000 0.000 0.295 16 I C -0.131 175.942 176.117 -0.072 0.000 1.219 16 I CA -0.183 61.061 61.300 -0.094 0.000 1.030 16 I CB 2.173 40.102 38.000 -0.118 0.000 1.259 16 I HN 0.113 nan 8.210 nan 0.000 0.423 17 A N 5.448 128.222 122.820 -0.076 0.000 2.435 17 A HA 1.000 5.320 4.320 -0.000 0.000 0.296 17 A C -1.148 176.389 177.584 -0.079 0.000 1.147 17 A CA -0.594 51.406 52.037 -0.062 0.000 0.775 17 A CB 1.394 20.372 19.000 -0.036 0.000 1.340 17 A HN 0.587 nan 8.150 nan 0.000 0.427 18 I N 0.017 120.540 120.570 -0.078 0.000 2.619 18 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 18 I C -1.618 174.445 176.117 -0.090 0.000 1.100 18 I CA -0.478 60.764 61.300 -0.096 0.000 1.043 18 I CB 2.120 40.048 38.000 -0.120 0.000 1.239 18 I HN 0.391 nan 8.210 nan 0.000 0.420 19 L N 6.012 127.179 121.223 -0.093 0.000 2.356 19 L HA 0.566 4.906 4.340 -0.000 0.000 0.277 19 L C -0.236 176.539 176.870 -0.158 0.000 0.996 19 L CA -0.309 54.476 54.840 -0.092 0.000 0.822 19 L CB 1.706 43.750 42.059 -0.026 0.000 1.256 19 L HN 0.444 nan 8.230 nan 0.000 0.413 20 R N 2.967 123.369 120.500 -0.163 0.000 2.540 20 R HA 0.846 5.186 4.340 -0.000 0.000 0.287 20 R C -1.317 174.966 176.300 -0.028 0.000 0.980 20 R CA -0.846 55.155 56.100 -0.165 0.000 0.966 20 R CB 1.692 31.767 30.300 -0.377 0.000 1.106 20 R HN 0.407 nan 8.270 nan 0.000 0.480 21 L N 0.565 121.791 121.223 0.004 0.000 2.436 21 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 21 L C -0.782 176.191 176.870 0.172 0.000 0.974 21 L CA -0.193 54.675 54.840 0.047 0.000 0.826 21 L CB 2.385 44.352 42.059 -0.154 0.000 1.291 21 L HN 0.531 nan 8.230 nan 0.000 0.406 22 S N 1.347 117.157 115.700 0.183 0.000 2.548 22 S HA 0.971 5.441 4.470 -0.000 0.000 0.276 22 S C -0.526 174.107 174.600 0.056 0.000 1.129 22 S CA 0.234 58.529 58.200 0.158 0.000 0.931 22 S CB 1.709 65.021 63.200 0.187 0.000 1.068 22 S HN 1.081 nan 8.310 nan 0.000 0.480 23 G N 3.460 112.301 108.800 0.069 0.000 2.362 23 G HA2 0.203 4.163 3.960 -0.000 0.000 0.288 23 G HA3 0.203 4.163 3.960 -0.000 0.000 0.288 23 G C -3.006 171.921 174.900 0.045 0.000 1.305 23 G CA -0.287 44.833 45.100 0.033 0.000 0.910 23 G HN 0.432 nan 8.290 nan 0.000 0.518 24 P HA 0.231 nan 4.420 nan 0.000 0.255 24 P C -0.231 177.087 177.300 0.030 0.000 1.248 24 P CA 0.827 63.929 63.100 0.004 0.000 0.807 24 P CB 0.482 32.178 31.700 -0.007 0.000 1.150 25 D N -0.788 119.655 120.400 0.073 0.000 2.563 25 D HA 0.025 4.665 4.640 -0.000 0.000 0.237 25 D C 1.673 178.079 176.300 0.177 0.000 1.282 25 D CA 0.241 54.309 54.000 0.114 0.000 0.816 25 D CB 0.370 41.227 40.800 0.095 0.000 1.066 25 D HN 0.136 nan 8.370 nan 0.000 0.501 26 S N -0.224 115.606 115.700 0.217 0.000 2.363 26 S HA -0.205 4.265 4.470 -0.000 0.000 0.218 26 S C 1.789 176.627 174.600 0.396 0.000 1.035 26 S CA 0.625 58.984 58.200 0.265 0.000 1.043 26 S CB -0.683 62.713 63.200 0.326 0.000 0.986 26 S HN 0.213 nan 8.310 nan 0.000 0.423 27 W N 2.532 123.948 121.300 0.193 0.000 2.292 27 W HA -0.106 4.554 4.660 -0.000 0.000 0.330 27 W C 2.717 179.380 176.519 0.240 0.000 1.264 27 W CA 1.131 58.662 57.345 0.310 0.000 1.235 27 W CB -1.250 28.345 29.460 0.225 0.000 1.164 27 W HN 0.433 nan 8.180 nan 0.000 0.461 28 K N 0.345 121.003 120.400 0.430 0.000 2.071 28 K HA -0.278 4.042 4.320 -0.000 0.000 0.217 28 K C 1.819 178.591 176.600 0.287 0.000 1.054 28 K CA 2.878 59.337 56.287 0.287 0.000 0.937 28 K CB -0.838 31.785 32.500 0.204 0.000 0.719 28 K HN 0.214 nan 8.250 nan 0.000 0.454 29 I N 0.688 121.423 120.570 0.275 0.000 2.454 29 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 29 I C 2.296 178.625 176.117 0.352 0.000 1.156 29 I CA 0.717 62.191 61.300 0.290 0.000 1.433 29 I CB -0.143 37.989 38.000 0.221 0.000 1.082 29 I HN 0.085 nan 8.210 nan 0.000 0.432 30 V N 0.217 120.319 119.914 0.314 0.000 2.331 30 V HA -0.193 3.927 4.120 -0.000 0.000 0.242 30 V C 2.377 178.678 176.094 0.345 0.000 1.034 30 V CA 1.451 63.948 62.300 0.329 0.000 1.027 30 V CB -0.407 31.505 31.823 0.150 0.000 0.667 30 V HN 0.388 nan 8.190 nan 0.000 0.457 31 Q N -0.069 119.932 119.800 0.335 0.000 2.135 31 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 31 Q C 2.279 178.409 176.000 0.217 0.000 0.981 31 Q CA 1.897 57.850 55.803 0.250 0.000 0.856 31 Q CB -0.268 28.585 28.738 0.192 0.000 0.902 31 Q HN 0.514 nan 8.270 nan 0.000 0.425 32 K N 0.003 120.559 120.400 0.260 0.000 2.211 32 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 32 K C 0.499 177.089 176.600 -0.017 0.000 1.047 32 K CA 1.398 57.776 56.287 0.152 0.000 0.935 32 K CB 0.122 32.733 32.500 0.186 0.000 0.728 32 K HN 0.356 nan 8.250 nan 0.000 0.452 33 H N -1.310 117.730 119.070 -0.050 0.000 2.923 33 H HA 0.190 4.746 4.556 -0.000 0.000 0.268 33 H C -1.042 173.931 175.328 -0.592 0.000 1.148 33 H CA -0.532 55.261 56.048 -0.426 0.000 1.146 33 H CB 0.540 30.136 29.762 -0.277 0.000 1.607 33 H HN -0.018 nan 8.280 nan 0.000 0.566 34 L N 1.717 122.921 121.223 -0.031 0.000 2.262 34 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 34 L C 0.071 177.077 176.870 0.227 0.000 1.035 34 L CA -0.521 54.379 54.840 0.101 0.000 0.820 34 L CB 0.704 42.879 42.059 0.193 0.000 1.204 34 L HN 0.069 nan 8.230 nan 0.000 0.424 35 R N 3.686 124.391 120.500 0.342 0.000 2.287 35 R HA 0.396 4.735 4.340 -0.000 0.000 0.327 35 R C -0.418 176.041 176.300 0.266 0.000 1.109 35 R CA -0.048 56.264 56.100 0.352 0.000 1.013 35 R CB 0.566 31.105 30.300 0.399 0.000 1.126 35 R HN 0.794 nan 8.270 nan 0.000 0.503 36 T N 0.923 115.585 114.554 0.181 0.000 2.841 36 T HA 0.454 4.804 4.350 -0.000 0.000 0.276 36 T C 0.758 175.503 174.700 0.076 0.000 1.003 36 T CA -0.732 61.449 62.100 0.135 0.000 0.995 36 T CB 1.078 70.014 68.868 0.114 0.000 1.260 36 T HN 0.631 nan 8.240 nan 0.000 0.581 37 R N 0.251 120.774 120.500 0.039 0.000 2.310 37 R HA 0.315 4.655 4.340 -0.000 0.000 0.199 37 R C 1.178 177.483 176.300 0.009 0.000 0.891 37 R CA -0.140 55.968 56.100 0.013 0.000 1.060 37 R CB -0.809 29.484 30.300 -0.012 0.000 1.188 37 R HN 0.452 nan 8.270 nan 0.000 0.607 38 S N 1.073 116.780 115.700 0.012 0.000 2.669 38 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 38 S C -0.263 174.334 174.600 -0.004 0.000 1.225 38 S CA -0.429 57.775 58.200 0.006 0.000 0.991 38 S CB 0.957 64.164 63.200 0.012 0.000 0.987 38 S HN -0.091 nan 8.310 nan 0.000 0.552 39 K N 2.283 122.675 120.400 -0.014 0.000 2.297 39 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 39 K C -0.069 176.492 176.600 -0.064 0.000 1.053 39 K CA -0.730 55.538 56.287 -0.031 0.000 0.940 39 K CB 0.265 32.753 32.500 -0.020 0.000 1.019 39 K HN 0.544 nan 8.250 nan 0.000 0.475 40 I N 4.011 124.507 120.570 -0.124 0.000 2.533 40 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 40 I C -0.269 175.717 176.117 -0.220 0.000 1.109 40 I CA -0.483 60.659 61.300 -0.264 0.000 1.412 40 I CB -0.668 37.004 38.000 -0.547 0.000 1.396 40 I HN 0.292 nan 8.210 nan 0.000 0.543 41 V N 3.582 123.380 119.914 -0.194 0.000 3.120 41 V HA 0.640 4.760 4.120 -0.000 0.000 0.303 41 V C -2.926 173.130 176.094 -0.063 0.000 1.238 41 V CA -1.916 60.335 62.300 -0.082 0.000 1.008 41 V CB 1.525 33.334 31.823 -0.022 0.000 1.064 41 V HN 0.590 nan 8.190 nan 0.000 0.434 42 P HA 0.311 nan 4.420 nan 0.000 0.266 42 P C 0.004 177.264 177.300 -0.067 0.000 1.193 42 P CA 0.286 63.393 63.100 0.012 0.000 0.770 42 P CB 0.159 31.942 31.700 0.138 0.000 0.836 43 R N -1.880 118.497 120.500 -0.206 0.000 3.863 43 R HA -0.215 4.125 4.340 -0.000 0.000 0.313 43 R C 0.035 176.271 176.300 -0.106 0.000 1.202 43 R CA 1.034 57.034 56.100 -0.166 0.000 0.852 43 R CB -2.168 28.111 30.300 -0.035 0.000 1.292 43 R HN 0.302 nan 8.270 nan 0.000 0.519 44 K N 0.221 120.559 120.400 -0.103 0.000 2.183 44 K HA 0.605 4.925 4.320 -0.000 0.000 0.274 44 K C 0.439 177.006 176.600 -0.054 0.000 1.009 44 K CA 0.153 56.410 56.287 -0.051 0.000 0.888 44 K CB 1.202 33.687 32.500 -0.026 0.000 1.078 44 K HN 0.145 nan 8.250 nan 0.000 0.459 45 A N 5.952 128.751 122.820 -0.035 0.000 2.416 45 A HA 0.193 4.513 4.320 -0.000 0.000 0.252 45 A C 0.220 177.801 177.584 -0.005 0.000 1.353 45 A CA -0.338 51.677 52.037 -0.036 0.000 0.996 45 A CB -1.246 17.735 19.000 -0.031 0.000 0.961 45 A HN 0.814 nan 8.150 nan 0.000 0.523 46 I N 1.237 121.818 120.570 0.018 0.000 3.153 46 I HA -0.188 3.982 4.170 -0.000 0.000 0.330 46 I C 0.723 176.902 176.117 0.103 0.000 1.198 46 I CA 0.869 62.209 61.300 0.067 0.000 1.475 46 I CB 0.115 38.178 38.000 0.103 0.000 1.295 46 I HN 0.514 nan 8.210 nan 0.000 0.540 47 H N 5.635 124.708 119.070 0.004 0.000 2.489 47 H HA 0.752 5.308 4.556 -0.000 0.000 0.343 47 H C -0.262 175.084 175.328 0.030 0.000 1.086 47 H CA -0.245 55.796 56.048 -0.012 0.000 1.198 47 H CB 1.428 31.183 29.762 -0.010 0.000 1.490 47 H HN 0.667 nan 8.280 nan 0.000 0.504 48 G N 2.382 111.507 108.800 0.542 0.000 2.677 48 G HA2 0.341 4.301 3.960 -0.000 0.000 0.283 48 G HA3 0.341 4.301 3.960 -0.000 0.000 0.283 48 G C -1.881 173.120 174.900 0.169 0.000 1.221 48 G CA -0.807 44.466 45.100 0.288 0.000 0.851 48 G HN 0.463 nan 8.290 nan 0.000 0.504 49 W N -0.403 120.994 121.300 0.161 0.000 3.032 49 W HA 0.726 5.386 4.660 -0.000 0.000 0.335 49 W C -0.811 175.787 176.519 0.133 0.000 1.154 49 W CA -0.609 56.828 57.345 0.155 0.000 1.204 49 W CB 1.931 31.483 29.460 0.153 0.000 1.416 49 W HN 0.167 nan 8.180 nan 0.000 0.521 50 I N 4.563 125.301 120.570 0.281 0.000 2.354 50 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 50 I C 0.155 176.372 176.117 0.166 0.000 0.989 50 I CA -0.859 60.511 61.300 0.117 0.000 1.188 50 I CB 0.561 38.577 38.000 0.027 0.000 1.342 50 I HN 0.505 nan 8.210 nan 0.000 0.457 51 H N 3.327 122.511 119.070 0.190 0.000 2.679 51 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 51 H C -1.146 174.271 175.328 0.149 0.000 1.162 51 H CA -0.844 55.291 56.048 0.145 0.000 1.181 51 H CB 2.607 32.434 29.762 0.110 0.000 1.693 51 H HN 0.581 nan 8.280 nan 0.000 0.538 52 E N 2.285 122.633 120.200 0.246 0.000 2.561 52 E HA 0.096 4.446 4.350 -0.000 0.000 0.225 52 E C -0.825 175.873 176.600 0.164 0.000 1.035 52 E CA -0.711 55.812 56.400 0.204 0.000 0.904 52 E CB -0.326 29.445 29.700 0.118 0.000 1.291 52 E HN 0.569 nan 8.360 nan 0.000 0.444 53 N N 2.599 121.415 118.700 0.193 0.000 2.556 53 N HA -0.237 4.503 4.740 -0.000 0.000 0.288 53 N C 0.312 175.852 175.510 0.050 0.000 1.226 53 N CA 1.416 54.523 53.050 0.094 0.000 0.719 53 N CB -1.013 37.496 38.487 0.036 0.000 0.923 53 N HN 0.906 nan 8.380 nan 0.000 0.544 54 G N 1.170 109.969 108.800 -0.002 0.000 3.662 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 54 G C -0.494 174.396 174.900 -0.016 0.000 1.815 54 G CA 0.061 45.139 45.100 -0.037 0.000 1.373 54 G HN 0.511 nan 8.290 nan 0.000 0.571 55 E N 2.143 122.362 120.200 0.031 0.000 2.398 55 E HA 0.413 4.763 4.350 -0.000 0.000 0.263 55 E C -0.810 175.863 176.600 0.121 0.000 1.046 55 E CA -0.137 56.292 56.400 0.048 0.000 0.908 55 E CB 0.670 30.396 29.700 0.044 0.000 0.963 55 E HN 0.383 nan 8.360 nan 0.000 0.431 56 D N 1.089 121.564 120.400 0.125 0.000 2.283 56 D HA 0.056 4.696 4.640 -0.000 0.000 0.248 56 D C 0.820 177.249 176.300 0.216 0.000 1.072 56 D CA -0.190 53.952 54.000 0.236 0.000 0.929 56 D CB 1.898 42.864 40.800 0.277 0.000 1.182 56 D HN 0.302 nan 8.370 nan 0.000 0.433 57 V N -1.251 118.798 119.914 0.224 0.000 2.690 57 V HA 0.251 4.371 4.120 -0.000 0.000 0.240 57 V C 0.365 176.555 176.094 0.160 0.000 1.078 57 V CA 0.672 63.056 62.300 0.140 0.000 1.102 57 V CB 0.396 32.252 31.823 0.056 0.000 0.800 57 V HN 0.488 nan 8.190 nan 0.000 0.479 58 D N -1.167 119.344 120.400 0.184 0.000 2.694 58 D HA 0.247 4.887 4.640 -0.000 0.000 0.260 58 D C -1.391 174.814 176.300 -0.159 0.000 1.250 58 D CA -0.397 53.650 54.000 0.078 0.000 0.763 58 D CB 1.849 42.683 40.800 0.057 0.000 1.311 58 D HN 0.448 nan 8.370 nan 0.000 0.420 59 E N 1.252 121.124 120.200 -0.547 0.000 2.227 59 E HA 0.572 4.922 4.350 -0.000 0.000 0.282 59 E C -0.571 175.745 176.600 -0.475 0.000 1.015 59 E CA -0.669 55.119 56.400 -1.020 0.000 0.823 59 E CB 1.088 29.997 29.700 -1.318 0.000 1.081 59 E HN 0.365 nan 8.360 nan 0.000 0.396 60 V N 0.670 120.353 119.914 -0.385 0.000 3.165 60 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 60 V C -1.117 174.833 176.094 -0.240 0.000 1.267 60 V CA -0.895 61.240 62.300 -0.275 0.000 1.067 60 V CB 2.015 33.753 31.823 -0.141 0.000 1.082 60 V HN 0.402 nan 8.190 nan 0.000 0.451 61 V N 1.187 120.977 119.914 -0.207 0.000 2.419 61 V HA 0.509 4.629 4.120 -0.000 0.000 0.287 61 V C -0.083 175.929 176.094 -0.136 0.000 1.017 61 V CA -0.308 61.897 62.300 -0.159 0.000 0.844 61 V CB 1.208 32.913 31.823 -0.198 0.000 1.011 61 V HN 0.797 nan 8.190 nan 0.000 0.429 62 V N 5.223 125.073 119.914 -0.108 0.000 3.036 62 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 62 V C -0.078 175.865 176.094 -0.251 0.000 1.070 62 V CA -0.374 61.795 62.300 -0.218 0.000 1.056 62 V CB 2.109 33.796 31.823 -0.226 0.000 1.084 62 V HN 0.566 nan 8.190 nan 0.000 0.471 63 V N 1.623 121.257 119.914 -0.467 0.000 2.851 63 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 63 V C -1.307 174.346 176.094 -0.735 0.000 1.129 63 V CA -0.549 61.500 62.300 -0.418 0.000 0.932 63 V CB 1.904 33.538 31.823 -0.316 0.000 1.024 63 V HN 0.634 nan 8.190 nan 0.000 0.426 64 F N 2.771 122.388 119.950 -0.556 0.000 2.538 64 F HA 0.770 5.297 4.527 -0.000 0.000 0.325 64 F C -0.694 174.797 175.800 -0.515 0.000 1.066 64 F CA -0.865 56.769 58.000 -0.610 0.000 0.946 64 F CB 1.824 40.145 39.000 -1.132 0.000 1.199 64 F HN 0.325 nan 8.300 nan 0.000 0.473 65 Y N 0.972 121.468 120.300 0.328 0.000 2.346 65 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 65 Y C -0.143 176.107 175.900 0.584 0.000 0.985 65 Y CA -1.201 57.122 58.100 0.371 0.000 1.112 65 Y CB 1.936 40.533 38.460 0.230 0.000 1.170 65 Y HN 0.425 nan 8.280 nan 0.000 0.447 66 K N 1.287 122.036 120.400 0.581 0.000 2.298 66 K HA 0.122 4.442 4.320 -0.000 0.000 0.280 66 K C 1.433 178.145 176.600 0.187 0.000 1.032 66 K CA 0.291 56.786 56.287 0.347 0.000 0.958 66 K CB 1.155 33.792 32.500 0.228 0.000 0.978 66 K HN 0.813 nan 8.250 nan 0.000 0.472 67 S N 4.386 120.111 115.700 0.042 0.000 2.461 67 S HA -0.192 4.278 4.470 -0.000 0.000 0.266 67 S C -1.209 173.417 174.600 0.043 0.000 1.138 67 S CA 2.213 60.423 58.200 0.017 0.000 1.146 67 S CB -0.688 62.477 63.200 -0.058 0.000 1.042 67 S HN 0.672 nan 8.310 nan 0.000 0.448 68 P HA -0.034 nan 4.420 nan 0.000 0.210 68 P C -0.325 177.012 177.300 0.062 0.000 1.191 68 P CA 1.306 64.431 63.100 0.043 0.000 0.917 68 P CB 0.019 31.744 31.700 0.042 0.000 0.778 69 K N 0.385 120.846 120.400 0.102 0.000 2.240 69 K HA 0.508 4.828 4.320 -0.000 0.000 0.271 69 K C 0.047 176.736 176.600 0.148 0.000 1.018 69 K CA -0.184 56.170 56.287 0.112 0.000 0.874 69 K CB 1.206 33.782 32.500 0.127 0.000 1.098 69 K HN 0.184 nan 8.250 nan 0.000 0.458 70 S N 0.963 116.705 115.700 0.070 0.000 2.671 70 S HA 0.041 4.511 4.470 -0.000 0.000 0.270 70 S C -0.028 174.567 174.600 -0.008 0.000 1.166 70 S CA -0.824 57.363 58.200 -0.022 0.000 0.868 70 S CB -0.051 63.168 63.200 0.031 0.000 1.190 70 S HN 0.609 nan 8.310 nan 0.000 0.494 71 Y N 1.810 122.007 120.300 -0.171 0.000 2.220 71 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 71 Y C 2.693 178.592 175.900 -0.001 0.000 1.129 71 Y CA 2.676 60.723 58.100 -0.089 0.000 1.161 71 Y CB -0.605 37.786 38.460 -0.114 0.000 0.997 71 Y HN 0.936 nan 8.280 nan 0.000 0.522 72 T N -3.998 110.512 114.554 -0.075 0.000 3.037 72 T HA 0.323 4.673 4.350 -0.000 0.000 0.252 72 T C 1.678 176.331 174.700 -0.078 0.000 1.073 72 T CA 0.657 62.675 62.100 -0.137 0.000 1.091 72 T CB -0.179 68.693 68.868 0.008 0.000 0.935 72 T HN 0.631 nan 8.240 nan 0.000 0.488 73 G N 0.765 109.550 108.800 -0.024 0.000 2.176 73 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 73 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 73 G C -0.124 174.785 174.900 0.014 0.000 0.986 73 G CA 0.182 45.276 45.100 -0.009 0.000 0.643 73 G HN 0.639 nan 8.290 nan 0.000 0.522 74 E N -0.347 119.876 120.200 0.037 0.000 2.568 74 E HA 0.453 4.803 4.350 -0.000 0.000 0.242 74 E C -1.077 175.591 176.600 0.114 0.000 0.945 74 E CA -1.015 55.414 56.400 0.049 0.000 0.918 74 E CB 0.614 30.337 29.700 0.039 0.000 1.386 74 E HN 0.050 nan 8.360 nan 0.000 0.426 75 D N 1.106 121.578 120.400 0.120 0.000 2.325 75 D HA 0.233 4.873 4.640 -0.000 0.000 0.251 75 D C -0.606 175.903 176.300 0.348 0.000 1.196 75 D CA 0.524 54.669 54.000 0.241 0.000 0.866 75 D CB 0.402 41.251 40.800 0.082 0.000 1.101 75 D HN 0.172 nan 8.370 nan 0.000 0.476 76 M N 1.385 121.253 119.600 0.447 0.000 2.662 76 M HA 0.558 5.038 4.480 -0.000 0.000 0.310 76 M C -0.958 175.550 176.300 0.348 0.000 1.204 76 M CA -1.117 54.389 55.300 0.343 0.000 0.891 76 M CB 2.638 35.365 32.600 0.211 0.000 1.732 76 M HN -0.081 nan 8.290 nan 0.000 0.467 77 V N 1.434 121.411 119.914 0.105 0.000 2.532 77 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 77 V C -0.975 175.000 176.094 -0.198 0.000 1.036 77 V CA -0.751 61.427 62.300 -0.203 0.000 0.876 77 V CB 1.714 33.272 31.823 -0.443 0.000 1.012 77 V HN 0.797 nan 8.190 nan 0.000 0.432 78 E N 2.554 122.667 120.200 -0.144 0.000 2.301 78 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 78 E C -0.904 175.560 176.600 -0.226 0.000 1.030 78 E CA -0.254 56.061 56.400 -0.142 0.000 0.852 78 E CB 2.023 31.697 29.700 -0.043 0.000 1.060 78 E HN 0.476 nan 8.360 nan 0.000 0.401 79 V N 4.681 124.481 119.914 -0.190 0.000 2.380 79 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 79 V C -0.816 175.206 176.094 -0.121 0.000 1.015 79 V CA -0.633 61.572 62.300 -0.159 0.000 0.834 79 V CB 1.030 32.788 31.823 -0.107 0.000 1.009 79 V HN 0.694 nan 8.190 nan 0.000 0.428 80 M N 5.881 125.398 119.600 -0.139 0.000 2.108 80 M HA 0.539 5.019 4.480 -0.000 0.000 0.354 80 M C 0.044 176.238 176.300 -0.176 0.000 1.229 80 M CA 0.160 55.372 55.300 -0.147 0.000 1.081 80 M CB 0.900 33.403 32.600 -0.161 0.000 1.606 80 M HN 0.856 nan 8.290 nan 0.000 0.467 81 C N -0.013 119.192 119.300 -0.159 0.000 2.967 81 C HA 0.713 5.173 4.460 -0.000 0.000 0.372 81 C C 0.179 175.034 174.990 -0.225 0.000 1.455 81 C CA -1.267 57.641 59.018 -0.183 0.000 1.638 81 C CB 0.784 28.486 27.740 -0.063 0.000 2.096 81 C HN 0.803 nan 8.230 nan 0.000 0.466 82 H N -0.365 118.648 119.070 -0.095 0.000 2.707 82 H HA 0.415 4.971 4.556 -0.000 0.000 0.359 82 H C 1.341 176.635 175.328 -0.056 0.000 1.113 82 H CA 1.427 57.428 56.048 -0.078 0.000 1.422 82 H CB 0.537 30.256 29.762 -0.072 0.000 1.443 82 H HN 1.022 nan 8.280 nan 0.000 0.591 83 G N 2.100 110.933 108.800 0.055 0.000 3.356 83 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 83 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 83 G C 0.470 175.388 174.900 0.029 0.000 1.252 83 G CA 0.159 45.271 45.100 0.019 0.000 1.611 83 G HN 0.719 nan 8.290 nan 0.000 0.580 84 G N 0.190 109.017 108.800 0.045 0.000 2.322 84 G HA2 0.488 4.448 3.960 -0.000 0.000 0.309 84 G HA3 0.488 4.448 3.960 -0.000 0.000 0.309 84 G C -1.458 173.452 174.900 0.017 0.000 1.121 84 G CA -1.097 44.019 45.100 0.026 0.000 0.886 84 G HN -0.029 nan 8.290 nan 0.000 0.447 85 P HA -0.157 nan 4.420 nan 0.000 0.214 85 P C 2.153 179.458 177.300 0.009 0.000 1.163 85 P CA 0.265 63.370 63.100 0.008 0.000 0.889 85 P CB 0.289 31.992 31.700 0.005 0.000 0.790 86 L N -0.634 120.594 121.223 0.008 0.000 2.042 86 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 86 L C 2.213 179.088 176.870 0.009 0.000 1.076 86 L CA 1.858 56.702 54.840 0.007 0.000 0.749 86 L CB -1.269 40.793 42.059 0.005 0.000 0.893 86 L HN -0.156 nan 8.230 nan 0.000 0.432 87 V N -1.545 118.377 119.914 0.013 0.000 2.379 87 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 87 V C 2.500 178.603 176.094 0.016 0.000 1.044 87 V CA 1.354 63.664 62.300 0.017 0.000 1.036 87 V CB -0.056 31.785 31.823 0.030 0.000 0.664 87 V HN 0.292 nan 8.190 nan 0.000 0.453 88 V N 0.338 120.264 119.914 0.020 0.000 2.255 88 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 88 V C 2.440 178.550 176.094 0.027 0.000 1.051 88 V CA 2.593 64.908 62.300 0.025 0.000 1.018 88 V CB -0.788 31.047 31.823 0.019 0.000 0.641 88 V HN 0.599 nan 8.190 nan 0.000 0.445 89 K N 0.183 120.594 120.400 0.018 0.000 2.074 89 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 89 K C 2.211 178.815 176.600 0.006 0.000 1.048 89 K CA 1.897 58.193 56.287 0.016 0.000 0.926 89 K CB -0.175 32.332 32.500 0.012 0.000 0.713 89 K HN 0.398 nan 8.250 nan 0.000 0.444 90 K N 0.361 120.759 120.400 -0.004 0.000 2.217 90 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 90 K C 2.156 178.715 176.600 -0.069 0.000 1.051 90 K CA 0.708 56.980 56.287 -0.024 0.000 0.952 90 K CB 0.042 32.533 32.500 -0.016 0.000 0.736 90 K HN 0.212 nan 8.250 nan 0.000 0.453 91 L N 0.535 121.722 121.223 -0.060 0.000 2.131 91 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 91 L C 2.253 179.069 176.870 -0.090 0.000 1.087 91 L CA 0.308 55.064 54.840 -0.141 0.000 0.767 91 L CB -0.161 41.891 42.059 -0.011 0.000 0.917 91 L HN 0.130 nan 8.230 nan 0.000 0.441 92 L N 0.149 121.404 121.223 0.054 0.000 1.994 92 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 92 L C 1.938 178.851 176.870 0.072 0.000 1.071 92 L CA 1.955 56.875 54.840 0.133 0.000 0.745 92 L CB -0.599 41.514 42.059 0.090 0.000 0.892 92 L HN 0.218 nan 8.230 nan 0.000 0.431 93 D N -0.853 119.551 120.400 0.006 0.000 2.218 93 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 93 D C 2.085 178.354 176.300 -0.051 0.000 0.976 93 D CA 1.146 55.143 54.000 -0.006 0.000 0.853 93 D CB -0.243 40.552 40.800 -0.009 0.000 0.939 93 D HN 0.292 nan 8.370 nan 0.000 0.481 94 L N -0.512 120.610 121.223 -0.167 0.000 2.072 94 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 94 L C 1.688 178.377 176.870 -0.301 0.000 1.079 94 L CA 1.481 56.147 54.840 -0.289 0.000 0.752 94 L CB -0.490 41.264 42.059 -0.508 0.000 0.906 94 L HN -0.135 nan 8.230 nan 0.000 0.436 95 F N -1.382 118.500 119.950 -0.114 0.000 2.259 95 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 95 F C 2.150 177.928 175.800 -0.037 0.000 1.088 95 F CA 0.567 58.505 58.000 -0.103 0.000 1.358 95 F CB -0.866 38.091 39.000 -0.071 0.000 1.040 95 F HN 0.037 nan 8.300 nan 0.000 0.505 96 L N 0.523 121.839 121.223 0.155 0.000 2.017 96 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 96 L C 2.151 179.066 176.870 0.075 0.000 1.073 96 L CA 1.830 56.730 54.840 0.100 0.000 0.745 96 L CB -0.861 41.241 42.059 0.072 0.000 0.894 96 L HN 0.037 nan 8.230 nan 0.000 0.432 97 K N -1.399 119.032 120.400 0.052 0.000 2.439 97 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 97 K C 1.278 177.925 176.600 0.079 0.000 1.041 97 K CA 0.766 57.086 56.287 0.054 0.000 0.970 97 K CB -0.041 32.484 32.500 0.041 0.000 0.773 97 K HN 0.176 nan 8.250 nan 0.000 0.479 98 S N 0.029 115.784 115.700 0.093 0.000 2.618 98 S HA 0.200 4.670 4.470 -0.000 0.000 0.242 98 S C 0.971 175.652 174.600 0.135 0.000 0.972 98 S CA 0.281 58.565 58.200 0.140 0.000 1.004 98 S CB 0.730 64.026 63.200 0.160 0.000 0.778 98 S HN 0.606 nan 8.310 nan 0.000 0.459 99 G N 1.467 110.330 108.800 0.104 0.000 2.561 99 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.203 99 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.203 99 G C 0.360 175.306 174.900 0.076 0.000 1.101 99 G CA -0.368 44.785 45.100 0.088 0.000 0.711 99 G HN 0.844 nan 8.290 nan 0.000 0.511 100 A N 1.044 123.918 122.820 0.090 0.000 2.547 100 A HA 0.546 4.866 4.320 -0.000 0.000 0.233 100 A C 0.725 178.343 177.584 0.057 0.000 1.067 100 A CA 1.534 53.613 52.037 0.070 0.000 0.763 100 A CB 0.150 19.198 19.000 0.080 0.000 1.007 100 A HN 1.184 nan 8.150 nan 0.000 0.506 101 R N 2.165 122.686 120.500 0.035 0.000 2.740 101 R HA 0.474 4.814 4.340 -0.000 0.000 0.282 101 R C -0.660 175.654 176.300 0.023 0.000 0.969 101 R CA -0.890 55.225 56.100 0.026 0.000 0.918 101 R CB 0.824 31.129 30.300 0.010 0.000 1.175 101 R HN 0.710 nan 8.270 nan 0.000 0.464 102 M N 3.293 122.911 119.600 0.030 0.000 2.307 102 M HA 0.116 4.596 4.480 -0.000 0.000 0.346 102 M C 0.213 176.524 176.300 0.017 0.000 1.552 102 M CA 0.254 55.576 55.300 0.036 0.000 1.116 102 M CB 0.492 33.114 32.600 0.037 0.000 1.889 102 M HN 0.770 nan 8.290 nan 0.000 0.460 103 A N 5.317 128.149 122.820 0.020 0.000 2.429 103 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 103 A C 0.181 177.772 177.584 0.011 0.000 1.088 103 A CA -0.122 51.901 52.037 -0.022 0.000 0.784 103 A CB 0.321 19.294 19.000 -0.044 0.000 1.038 103 A HN 0.792 nan 8.150 nan 0.000 0.501 104 E N 0.363 120.557 120.200 -0.010 0.000 2.222 104 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 104 E C -2.618 174.003 176.600 0.034 0.000 0.982 104 E CA -2.050 54.355 56.400 0.009 0.000 0.842 104 E CB 0.479 30.173 29.700 -0.009 0.000 1.144 104 E HN 0.351 nan 8.360 nan 0.000 0.397 105 P HA -0.013 nan 4.420 nan 0.000 0.257 105 P C 0.457 177.786 177.300 0.049 0.000 1.189 105 P CA 1.082 64.213 63.100 0.051 0.000 0.780 105 P CB 0.134 31.852 31.700 0.030 0.000 0.772 106 G N 3.089 111.943 108.800 0.091 0.000 2.194 106 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 106 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 106 G C 1.050 175.995 174.900 0.074 0.000 0.987 106 G CA 0.177 45.327 45.100 0.084 0.000 0.635 106 G HN 0.522 nan 8.290 nan 0.000 0.520 107 E N -0.764 119.459 120.200 0.038 0.000 2.333 107 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 107 E C 1.799 178.318 176.600 -0.134 0.000 1.007 107 E CA 0.778 57.138 56.400 -0.068 0.000 0.845 107 E CB -0.134 29.483 29.700 -0.138 0.000 0.766 107 E HN 0.621 nan 8.360 nan 0.000 0.507 108 F N -0.173 119.815 119.950 0.063 0.000 2.147 108 F HA -0.066 4.461 4.527 -0.000 0.000 0.291 108 F C 2.567 178.411 175.800 0.074 0.000 1.093 108 F CA 1.288 59.356 58.000 0.114 0.000 1.263 108 F CB -0.506 38.630 39.000 0.226 0.000 1.036 108 F HN -0.043 nan 8.300 nan 0.000 0.481 109 T N -0.091 114.649 114.554 0.309 0.000 2.803 109 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 109 T C 1.974 176.706 174.700 0.052 0.000 1.052 109 T CA 1.452 63.641 62.100 0.148 0.000 1.136 109 T CB -0.252 68.713 68.868 0.161 0.000 0.864 109 T HN 0.118 nan 8.240 nan 0.000 0.467 110 K N 0.870 121.292 120.400 0.037 0.000 2.009 110 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 110 K C 2.552 179.192 176.600 0.066 0.000 1.049 110 K CA 1.087 57.392 56.287 0.030 0.000 0.929 110 K CB 0.026 32.519 32.500 -0.011 0.000 0.714 110 K HN 0.097 nan 8.250 nan 0.000 0.440 111 R N 0.203 120.697 120.500 -0.011 0.000 2.083 111 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 111 R C 2.381 178.652 176.300 -0.047 0.000 1.137 111 R CA 1.472 57.549 56.100 -0.038 0.000 0.951 111 R CB -0.956 29.292 30.300 -0.086 0.000 0.851 111 R HN 0.339 nan 8.270 nan 0.000 0.434 112 A N 1.342 124.091 122.820 -0.118 0.000 1.873 112 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 112 A C 2.098 179.649 177.584 -0.056 0.000 1.193 112 A CA 1.572 53.495 52.037 -0.189 0.000 0.629 112 A CB -0.897 17.836 19.000 -0.444 0.000 0.826 112 A HN 0.323 nan 8.150 nan 0.000 0.447 113 F N 0.826 120.700 119.950 -0.126 0.000 2.027 113 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 113 F C 1.900 177.662 175.800 -0.064 0.000 1.129 113 F CA 2.264 60.218 58.000 -0.077 0.000 1.195 113 F CB -0.522 38.446 39.000 -0.053 0.000 0.960 113 F HN 0.150 nan 8.300 nan 0.000 0.485 114 L N -0.077 121.168 121.223 0.037 0.000 2.447 114 L HA -0.195 4.145 4.340 -0.000 0.000 0.225 114 L C 0.790 177.585 176.870 -0.126 0.000 1.148 114 L CA 1.200 55.993 54.840 -0.078 0.000 0.808 114 L CB -0.850 41.232 42.059 0.038 0.000 0.928 114 L HN 0.251 nan 8.230 nan 0.000 0.448 115 N N -0.293 118.336 118.700 -0.118 0.000 2.204 115 N HA 0.214 4.954 4.740 -0.000 0.000 0.219 115 N C 0.564 176.001 175.510 -0.122 0.000 1.151 115 N CA 0.536 53.523 53.050 -0.104 0.000 0.867 115 N CB 1.153 39.593 38.487 -0.078 0.000 1.043 115 N HN 0.212 nan 8.380 nan 0.000 0.516 116 G N 1.648 110.341 108.800 -0.178 0.000 2.325 116 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 116 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 116 G C 0.048 174.876 174.900 -0.120 0.000 1.108 116 G CA 0.143 45.146 45.100 -0.161 0.000 0.881 116 G HN 0.368 nan 8.290 nan 0.000 0.494 117 K N 0.000 120.328 120.400 -0.120 0.000 2.780 117 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 117 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 117 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543