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 2gc4_1_J DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.722 174.700 0.037 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.889 68.868 0.036 0.000 0.612 8 D N 3.941 124.363 120.400 0.036 0.000 2.358 8 D HA 0.247 4.887 4.640 -0.000 0.000 0.258 8 D C -0.502 175.830 176.300 0.054 0.000 1.223 8 D CA -1.887 52.136 54.000 0.039 0.000 0.886 8 D CB 1.336 42.155 40.800 0.033 0.000 1.120 8 D HN 0.323 nan 8.370 nan 0.000 0.482 9 P HA -0.086 nan 4.420 nan 0.000 0.222 9 P C 0.882 178.223 177.300 0.068 0.000 1.147 9 P CA 0.637 63.777 63.100 0.067 0.000 0.790 9 P CB 0.443 32.173 31.700 0.050 0.000 0.780 10 R N -0.361 120.171 120.500 0.052 0.000 2.276 10 R HA 0.270 4.610 4.340 -0.000 0.000 0.196 10 R C 1.219 177.553 176.300 0.055 0.000 0.961 10 R CA -0.018 56.110 56.100 0.046 0.000 1.024 10 R CB -0.125 30.194 30.300 0.032 0.000 0.940 10 R HN 0.147 nan 8.270 nan 0.000 0.480 11 A N 1.769 124.627 122.820 0.063 0.000 2.366 11 A HA 0.088 4.408 4.320 -0.000 0.000 0.249 11 A C -0.118 177.523 177.584 0.095 0.000 1.084 11 A CA -0.344 51.732 52.037 0.064 0.000 0.794 11 A CB 0.256 19.288 19.000 0.052 0.000 1.034 11 A HN 0.142 nan 8.150 nan 0.000 0.491 12 K N 0.657 121.108 120.400 0.085 0.000 2.511 12 K HA -0.054 4.266 4.320 -0.000 0.000 0.280 12 K C -0.581 176.126 176.600 0.178 0.000 1.008 12 K CA 0.083 56.441 56.287 0.118 0.000 1.050 12 K CB 0.230 32.775 32.500 0.075 0.000 0.889 12 K HN 0.631 nan 8.250 nan 0.000 0.484 13 W N 5.033 126.350 121.300 0.029 0.000 2.251 13 W HA 0.165 4.825 4.660 0.000 0.000 0.327 13 W C -1.027 175.526 176.519 0.057 0.000 1.361 13 W CA -0.182 57.191 57.345 0.047 0.000 1.234 13 W CB 0.568 30.062 29.460 0.056 0.000 1.212 13 W HN 0.163 nan 8.180 nan 0.000 0.557 14 V N 9.797 129.471 119.914 -0.400 0.000 2.350 14 V HA 0.294 4.414 4.120 -0.000 0.000 0.285 14 V C -1.566 174.089 176.094 -0.730 0.000 1.014 14 V CA -1.896 60.176 62.300 -0.381 0.000 0.831 14 V CB 1.116 32.821 31.823 -0.197 0.000 1.000 14 V HN 0.460 nan 8.190 nan 0.000 0.433 15 P HA 0.408 nan 4.420 nan 0.000 0.274 15 P C -1.296 175.867 177.300 -0.229 0.000 1.231 15 P CA -0.386 62.351 63.100 -0.605 0.000 0.790 15 P CB 1.372 32.947 31.700 -0.208 0.000 0.951 16 Q N -0.030 119.702 119.800 -0.113 0.000 2.484 16 Q HA 0.581 4.921 4.340 -0.000 0.000 0.285 16 Q C -1.210 174.883 176.000 0.154 0.000 1.097 16 Q CA -0.600 55.209 55.803 0.010 0.000 0.802 16 Q CB 1.033 29.784 28.738 0.021 0.000 1.444 16 Q HN 0.188 nan 8.270 nan 0.000 0.429 17 D N -0.312 120.192 120.400 0.173 0.000 2.945 17 D HA 0.255 4.895 4.640 -0.000 0.000 0.366 17 D C -0.773 175.695 176.300 0.280 0.000 1.352 17 D CA -0.100 54.096 54.000 0.325 0.000 0.810 17 D CB -0.135 40.751 40.800 0.142 0.000 1.170 17 D HN 0.678 nan 8.370 nan 0.000 0.461 18 N N -0.980 117.865 118.700 0.243 0.000 2.118 18 N HA 0.158 4.898 4.740 -0.000 0.000 0.226 18 N C -0.802 174.753 175.510 0.075 0.000 1.305 18 N CA -0.417 52.711 53.050 0.131 0.000 0.890 18 N CB 0.782 39.316 38.487 0.078 0.000 1.118 18 N HN -0.048 nan 8.380 nan 0.000 0.511 19 D N 0.741 121.189 120.400 0.080 0.000 2.470 19 D HA 0.133 4.773 4.640 -0.000 0.000 0.233 19 D C 0.490 176.696 176.300 -0.157 0.000 1.372 19 D CA -0.592 53.394 54.000 -0.025 0.000 0.994 19 D CB 1.198 42.015 40.800 0.028 0.000 1.377 19 D HN 0.184 nan 8.370 nan 0.000 0.586 20 I N 0.424 120.740 120.570 -0.423 0.000 3.111 20 I HA 0.024 4.194 4.170 -0.000 0.000 0.272 20 I C 1.036 177.102 176.117 -0.085 0.000 1.268 20 I CA 0.560 61.458 61.300 -0.670 0.000 1.467 20 I CB 0.109 37.676 38.000 -0.721 0.000 1.087 20 I HN 0.200 nan 8.210 nan 0.000 0.467 21 Q N 1.691 121.471 119.800 -0.032 0.000 2.360 21 Q HA 0.363 4.703 4.340 -0.000 0.000 0.202 21 Q C 0.656 176.707 176.000 0.085 0.000 0.915 21 Q CA 0.055 55.877 55.803 0.033 0.000 0.943 21 Q CB 0.499 29.238 28.738 0.001 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.395 122.506 122.820 0.136 0.000 2.303 22 A HA 0.188 4.508 4.320 -0.000 0.000 0.317 22 A C 0.749 178.509 177.584 0.293 0.000 1.149 22 A CA -0.636 51.502 52.037 0.168 0.000 0.822 22 A CB 0.829 19.913 19.000 0.140 0.000 1.131 22 A HN 0.375 nan 8.150 nan 0.000 0.493 23 c N 0.718 119.471 118.600 0.255 0.000 2.449 23 c HA -0.037 4.533 4.570 -0.000 0.000 0.283 23 c C 1.382 175.794 174.090 0.536 0.000 1.453 23 c CA 1.086 57.620 56.329 0.342 0.000 1.779 23 c CB -1.366 41.288 42.510 0.241 0.000 1.779 23 c HN 0.896 nan 8.230 nan 0.000 0.546 24 D N -1.408 119.224 120.400 0.387 0.000 2.342 24 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 24 D C 0.261 176.661 176.300 0.167 0.000 1.101 24 D CA -0.448 53.681 54.000 0.215 0.000 0.837 24 D CB -0.714 40.001 40.800 -0.141 0.000 0.938 24 D HN 0.480 nan 8.370 nan 0.000 0.508 25 Y N 2.612 123.047 120.300 0.225 0.000 2.526 25 Y HA 0.036 4.586 4.550 -0.000 0.000 0.330 25 Y C 1.764 177.751 175.900 0.146 0.000 1.156 25 Y CA -1.113 57.026 58.100 0.066 0.000 1.419 25 Y CB 0.541 38.924 38.460 -0.128 0.000 1.250 25 Y HN 0.162 nan 8.280 nan 0.000 0.540 26 W N 6.174 127.148 121.300 -0.543 0.000 2.308 26 W HA -0.241 4.419 4.660 0.000 0.000 0.301 26 W C 0.735 177.175 176.519 -0.131 0.000 1.220 26 W CA 1.761 58.962 57.345 -0.239 0.000 1.240 26 W CB -0.501 28.768 29.460 -0.317 0.000 1.142 26 W HN 0.621 nan 8.180 nan 0.000 0.521 27 R N -0.099 119.527 120.500 -1.458 0.000 2.280 27 R HA -0.075 4.265 4.340 -0.000 0.000 0.207 27 R C 1.055 177.276 176.300 -0.130 0.000 1.043 27 R CA 0.842 56.336 56.100 -1.011 0.000 1.006 27 R CB -0.475 29.143 30.300 -1.136 0.000 0.885 27 R HN 0.272 nan 8.270 nan 0.000 0.467 28 H N -0.318 118.832 119.070 0.133 0.000 2.537 28 H HA 0.041 4.597 4.556 -0.000 0.000 0.295 28 H C 1.821 177.145 175.328 -0.006 0.000 1.054 28 H CA -0.610 55.573 56.048 0.225 0.000 1.156 28 H CB -0.510 29.410 29.762 0.263 0.000 1.468 28 H HN 0.319 nan 8.280 nan 0.000 0.551 29 c N -1.069 117.544 118.600 0.023 0.000 2.409 29 c HA 0.036 4.606 4.570 -0.000 0.000 0.288 29 c C 1.673 175.498 174.090 -0.442 0.000 1.395 29 c CA 0.720 56.710 56.329 -0.566 0.000 1.792 29 c CB -0.590 41.810 42.510 -0.183 0.000 1.847 29 c HN 0.409 nan 8.230 nan 0.000 0.534 30 S N -0.713 114.836 115.700 -0.252 0.000 3.025 30 S HA 0.418 4.888 4.470 -0.000 0.000 0.251 30 S C -0.200 173.904 174.600 -0.827 0.000 0.954 30 S CA -0.529 57.430 58.200 -0.402 0.000 1.092 30 S CB -0.454 62.652 63.200 -0.158 0.000 1.079 30 S HN 0.614 nan 8.310 nan 0.000 0.543 31 I N 1.798 121.944 120.570 -0.706 0.000 2.581 31 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 31 I C -0.800 175.109 176.117 -0.346 0.000 1.047 31 I CA -0.020 60.894 61.300 -0.643 0.000 1.374 31 I CB 0.914 38.765 38.000 -0.249 0.000 1.423 31 I HN 0.186 nan 8.210 nan 0.000 0.549 32 D N 4.713 124.960 120.400 -0.256 0.000 2.686 32 D HA 0.626 5.266 4.640 -0.000 0.000 0.249 32 D C -0.206 175.978 176.300 -0.193 0.000 1.260 32 D CA 0.600 54.479 54.000 -0.201 0.000 0.910 32 D CB 1.375 42.056 40.800 -0.200 0.000 1.323 32 D HN 0.864 nan 8.370 nan 0.000 0.561 33 G N 3.753 112.463 108.800 -0.151 0.000 2.214 33 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.200 33 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.200 33 G C -1.107 173.822 174.900 0.049 0.000 1.126 33 G CA -0.671 44.376 45.100 -0.089 0.000 1.284 33 G HN 0.570 nan 8.290 nan 0.000 0.493 34 N N 0.063 118.862 118.700 0.165 0.000 2.235 34 N HA 0.526 5.266 4.740 -0.000 0.000 0.293 34 N C -0.851 174.636 175.510 -0.038 0.000 1.083 34 N CA -0.625 52.440 53.050 0.024 0.000 0.801 34 N CB 2.475 40.954 38.487 -0.014 0.000 1.559 34 N HN 0.443 nan 8.380 nan 0.000 0.472 35 I N 1.458 121.972 120.570 -0.093 0.000 2.436 35 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 35 I C 1.553 177.621 176.117 -0.082 0.000 1.083 35 I CA -0.391 60.839 61.300 -0.118 0.000 1.372 35 I CB 0.380 38.297 38.000 -0.138 0.000 1.408 35 I HN 0.604 nan 8.210 nan 0.000 0.516 36 c N 3.790 122.352 118.600 -0.063 0.000 2.410 36 c HA -0.185 4.385 4.570 -0.000 0.000 0.281 36 c C 2.294 176.363 174.090 -0.035 0.000 1.318 36 c CA 1.115 57.410 56.329 -0.057 0.000 1.776 36 c CB -1.060 41.432 42.510 -0.030 0.000 1.942 36 c HN 0.892 nan 8.230 nan 0.000 0.508 37 D N -0.536 119.848 120.400 -0.026 0.000 2.263 37 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 37 D C 1.601 177.887 176.300 -0.022 0.000 0.971 37 D CA 0.962 54.948 54.000 -0.023 0.000 0.867 37 D CB -0.126 40.657 40.800 -0.027 0.000 0.929 37 D HN 0.499 nan 8.370 nan 0.000 0.492 38 c N -0.178 118.406 118.600 -0.028 0.000 2.626 38 c HA 0.228 4.798 4.570 -0.000 0.000 0.266 38 c C 1.527 175.611 174.090 -0.010 0.000 1.317 38 c CA 0.467 56.784 56.329 -0.021 0.000 1.716 38 c CB -1.260 41.234 42.510 -0.026 0.000 1.819 38 c HN 0.405 nan 8.230 nan 0.000 0.578 39 S N -1.175 114.524 115.700 -0.001 0.000 2.941 39 S HA 0.487 4.957 4.470 -0.000 0.000 0.251 39 S C 0.888 175.519 174.600 0.051 0.000 1.029 39 S CA 0.593 58.823 58.200 0.049 0.000 1.062 39 S CB 0.087 63.349 63.200 0.104 0.000 0.977 39 S HN 0.837 nan 8.310 nan 0.000 0.552 40 G N -0.121 108.687 108.800 0.014 0.000 2.179 40 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.220 40 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.220 40 G C 0.556 175.444 174.900 -0.020 0.000 0.990 40 G CA -0.115 44.982 45.100 -0.004 0.000 0.646 40 G HN 1.075 nan 8.290 nan 0.000 0.517 41 G N -0.233 108.557 108.800 -0.018 0.000 2.773 41 G HA2 0.876 4.836 3.960 -0.000 0.000 0.186 41 G HA3 0.876 4.836 3.960 -0.000 0.000 0.186 41 G C 0.410 175.297 174.900 -0.023 0.000 1.411 41 G CA 0.927 46.011 45.100 -0.026 0.000 1.054 41 G HN 1.745 nan 8.290 nan 0.000 0.579 42 S N -2.243 113.444 115.700 -0.021 0.000 2.819 42 S HA 0.381 4.851 4.470 -0.000 0.000 0.299 42 S C 0.888 175.479 174.600 -0.016 0.000 1.192 42 S CA -0.078 58.108 58.200 -0.023 0.000 0.847 42 S CB 1.000 64.185 63.200 -0.024 0.000 1.224 42 S HN 0.773 nan 8.310 nan 0.000 0.537 43 L N 1.379 122.588 121.223 -0.023 0.000 2.079 43 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 43 L C 2.057 178.932 176.870 0.008 0.000 1.081 43 L CA 2.944 57.781 54.840 -0.006 0.000 0.752 43 L CB -0.896 41.137 42.059 -0.042 0.000 0.896 43 L HN 1.086 nan 8.230 nan 0.000 0.433 44 T N -4.758 109.790 114.554 -0.010 0.000 3.091 44 T HA 0.318 4.668 4.350 -0.000 0.000 0.277 44 T C 0.353 175.045 174.700 -0.014 0.000 0.996 44 T CA -0.431 61.660 62.100 -0.014 0.000 0.897 44 T CB -0.578 68.276 68.868 -0.024 0.000 1.109 44 T HN 0.316 nan 8.240 nan 0.000 0.534 45 N N -0.236 118.455 118.700 -0.015 0.000 2.292 45 N HA 0.613 5.353 4.740 -0.000 0.000 0.303 45 N C -1.109 174.385 175.510 -0.025 0.000 1.140 45 N CA -0.824 52.214 53.050 -0.020 0.000 0.788 45 N CB 1.619 40.092 38.487 -0.023 0.000 1.361 45 N HN 0.134 nan 8.380 nan 0.000 0.489 46 c N 1.569 120.148 118.600 -0.035 0.000 2.534 46 c HA 0.432 5.002 4.570 -0.000 0.000 0.385 46 c C -1.857 172.188 174.090 -0.076 0.000 1.264 46 c CA -0.878 55.419 56.329 -0.054 0.000 2.342 46 c CB 0.129 42.598 42.510 -0.069 0.000 2.564 46 c HN 0.582 nan 8.230 nan 0.000 0.603 47 P HA 0.248 nan 4.420 nan 0.000 0.272 47 P C -2.577 174.609 177.300 -0.190 0.000 1.230 47 P CA -0.819 62.205 63.100 -0.127 0.000 0.788 47 P CB -0.224 31.396 31.700 -0.132 0.000 0.949 48 P HA 0.079 nan 4.420 nan 0.000 0.266 48 P C 0.980 178.159 177.300 -0.201 0.000 1.195 48 P CA 1.145 64.169 63.100 -0.127 0.000 0.768 48 P CB 0.086 31.746 31.700 -0.067 0.000 0.838 49 G N 1.195 109.912 108.800 -0.138 0.000 2.253 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 49 G C 0.447 175.234 174.900 -0.188 0.000 0.998 49 G CA 0.473 45.521 45.100 -0.087 0.000 0.621 49 G HN 0.836 nan 8.290 nan 0.000 0.524 50 T N -1.025 113.280 114.554 -0.414 0.000 2.881 50 T HA 0.697 5.047 4.350 -0.000 0.000 0.278 50 T C -0.245 174.366 174.700 -0.148 0.000 0.982 50 T CA -0.419 61.457 62.100 -0.374 0.000 0.989 50 T CB 2.073 70.639 68.868 -0.504 0.000 1.058 50 T HN 0.174 nan 8.240 nan 0.000 0.529 51 K N 1.413 121.762 120.400 -0.085 0.000 2.244 51 K HA 0.467 4.787 4.320 -0.000 0.000 0.260 51 K C -0.842 175.742 176.600 -0.027 0.000 0.951 51 K CA -0.976 55.290 56.287 -0.036 0.000 0.826 51 K CB 1.778 34.276 32.500 -0.003 0.000 1.108 51 K HN 0.611 nan 8.250 nan 0.000 0.433 52 L N 2.563 123.777 121.223 -0.016 0.000 2.313 52 L HA 0.323 4.663 4.340 -0.000 0.000 0.282 52 L C -0.121 176.765 176.870 0.027 0.000 1.092 52 L CA 0.027 54.867 54.840 0.000 0.000 0.831 52 L CB 0.504 42.560 42.059 -0.004 0.000 1.159 52 L HN 0.774 nan 8.230 nan 0.000 0.442 53 A N 3.263 126.112 122.820 0.047 0.000 2.332 53 A HA 0.492 4.812 4.320 -0.000 0.000 0.258 53 A C 1.091 178.722 177.584 0.079 0.000 1.087 53 A CA 0.276 52.363 52.037 0.082 0.000 0.802 53 A CB 0.219 19.291 19.000 0.120 0.000 1.042 53 A HN 0.940 nan 8.150 nan 0.000 0.489 54 T N -1.364 113.249 114.554 0.098 0.000 3.034 54 T HA 0.464 4.814 4.350 -0.000 0.000 0.248 54 T C 0.896 175.635 174.700 0.065 0.000 1.040 54 T CA 0.708 62.848 62.100 0.068 0.000 1.107 54 T CB -0.365 68.540 68.868 0.061 0.000 0.932 54 T HN 1.187 nan 8.240 nan 0.000 0.474 55 A N 1.566 124.466 122.820 0.135 0.000 2.271 55 A HA 0.808 5.128 4.320 -0.000 0.000 0.288 55 A C 0.444 178.048 177.584 0.034 0.000 1.094 55 A CA -0.015 52.084 52.037 0.103 0.000 0.828 55 A CB 0.593 19.769 19.000 0.294 0.000 1.091 55 A HN 1.183 nan 8.150 nan 0.000 0.493 59 A N 0.473 123.492 122.820 0.333 0.000 2.594 59 A HA 0.888 5.208 4.320 -0.000 0.000 0.296 59 A C -0.620 177.096 177.584 0.220 0.000 1.061 59 A CA 0.132 52.357 52.037 0.313 0.000 0.689 59 A CB 1.597 20.808 19.000 0.352 0.000 1.280 59 A HN 2.251 nan 8.150 nan 0.000 0.406 60 S N 0.493 116.290 115.700 0.162 0.000 2.411 60 S HA 0.509 4.979 4.470 -0.000 0.000 0.294 60 S C -0.354 174.374 174.600 0.214 0.000 1.115 60 S CA -0.316 57.983 58.200 0.164 0.000 1.071 60 S CB -0.715 62.544 63.200 0.099 0.000 0.967 60 S HN 0.867 nan 8.310 nan 0.000 0.488 61 c N 5.583 124.371 118.600 0.313 0.000 2.382 61 c HA 0.434 5.004 4.570 -0.000 0.000 0.327 61 c C -0.316 174.092 174.090 0.530 0.000 1.250 61 c CA -0.981 55.609 56.329 0.435 0.000 1.707 61 c CB -0.147 42.639 42.510 0.460 0.000 2.272 61 c HN 0.901 nan 8.230 nan 0.000 0.506 62 Y N 3.602 124.102 120.300 0.332 0.000 2.359 62 Y HA 0.282 4.832 4.550 -0.000 0.000 0.334 62 Y C 0.362 176.273 175.900 0.019 0.000 1.058 62 Y CA 0.223 58.417 58.100 0.156 0.000 1.244 62 Y CB 0.241 38.766 38.460 0.108 0.000 1.187 62 Y HN 0.733 nan 8.280 nan 0.000 0.510 63 N N 8.824 126.963 118.700 -0.935 0.000 2.439 63 N HA 0.241 4.981 4.740 -0.000 0.000 0.249 63 N C -2.090 172.647 175.510 -1.289 0.000 1.003 63 N CA -2.558 49.599 53.050 -1.489 0.000 0.942 63 N CB 1.413 38.892 38.487 -1.681 0.000 1.115 63 N HN 0.434 nan 8.380 nan 0.000 0.505 64 P HA -0.058 nan 4.420 nan 0.000 0.226 64 P C 0.828 177.908 177.300 -0.367 0.000 1.153 64 P CA 0.951 63.751 63.100 -0.501 0.000 0.777 64 P CB 0.454 32.047 31.700 -0.178 0.000 0.794 65 T N 0.923 115.218 114.554 -0.432 0.000 2.770 65 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 65 T C 1.131 175.695 174.700 -0.226 0.000 1.039 65 T CA 1.989 63.927 62.100 -0.270 0.000 1.142 65 T CB -0.541 68.181 68.868 -0.243 0.000 0.868 65 T HN 0.340 nan 8.240 nan 0.000 0.435 66 D N -0.507 119.721 120.400 -0.285 0.000 2.431 66 D HA 0.267 4.907 4.640 -0.000 0.000 0.213 66 D C 1.328 177.514 176.300 -0.190 0.000 1.130 66 D CA 0.449 54.342 54.000 -0.178 0.000 0.834 66 D CB -0.568 40.169 40.800 -0.105 0.000 0.985 66 D HN 0.372 nan 8.370 nan 0.000 0.504 67 G N 0.225 108.835 108.800 -0.316 0.000 2.187 67 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 67 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 67 G C 0.064 174.866 174.900 -0.164 0.000 1.000 67 G CA 0.358 45.321 45.100 -0.228 0.000 0.718 67 G HN 0.417 nan 8.290 nan 0.000 0.519 68 Q N -0.260 119.370 119.800 -0.283 0.000 2.215 68 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 68 Q C -0.369 175.459 176.000 -0.288 0.000 0.972 68 Q CA -0.385 55.260 55.803 -0.262 0.000 0.889 68 Q CB 1.883 30.398 28.738 -0.372 0.000 1.281 68 Q HN 0.196 nan 8.270 nan 0.000 0.456 69 S N 1.160 116.713 115.700 -0.244 0.000 2.437 69 S HA 0.568 5.038 4.470 -0.000 0.000 0.305 69 S C -1.139 173.340 174.600 -0.202 0.000 1.109 69 S CA -0.459 57.708 58.200 -0.056 0.000 1.099 69 S CB 0.305 63.547 63.200 0.070 0.000 1.004 69 S HN 0.297 nan 8.310 nan 0.000 0.475 70 Y N 1.271 121.668 120.300 0.162 0.000 2.509 70 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 70 Y C -0.195 175.797 175.900 0.153 0.000 1.038 70 Y CA -1.168 57.035 58.100 0.171 0.000 1.089 70 Y CB 0.881 39.502 38.460 0.268 0.000 1.241 70 Y HN 0.440 nan 8.280 nan 0.000 0.468 71 L N 4.231 125.599 121.223 0.241 0.000 2.281 71 L HA 0.389 4.729 4.340 -0.000 0.000 0.285 71 L C -1.021 175.888 176.870 0.066 0.000 1.074 71 L CA -0.137 54.788 54.840 0.141 0.000 0.817 71 L CB -0.095 42.023 42.059 0.098 0.000 1.168 71 L HN 0.377 nan 8.230 nan 0.000 0.434 72 I N 5.005 125.556 120.570 -0.031 0.000 2.359 72 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 72 I C 0.301 176.182 176.117 -0.393 0.000 0.987 72 I CA -0.644 60.488 61.300 -0.280 0.000 1.225 72 I CB 1.268 38.964 38.000 -0.507 0.000 1.366 72 I HN 0.679 nan 8.210 nan 0.000 0.466 73 A N 6.935 129.544 122.820 -0.352 0.000 2.341 73 A HA 0.448 4.768 4.320 -0.000 0.000 0.326 73 A C -0.900 176.514 177.584 -0.283 0.000 1.402 73 A CA -0.422 51.459 52.037 -0.259 0.000 0.957 73 A CB -0.347 18.564 19.000 -0.148 0.000 1.151 73 A HN 0.522 nan 8.150 nan 0.000 0.533 74 Y N 2.611 122.896 120.300 -0.026 0.000 2.532 74 Y HA 0.150 4.700 4.550 -0.000 0.000 0.337 74 Y C 1.062 176.992 175.900 0.051 0.000 1.274 74 Y CA 0.325 58.443 58.100 0.029 0.000 1.817 74 Y CB -0.294 38.205 38.460 0.066 0.000 1.769 74 Y HN 0.572 nan 8.280 nan 0.000 0.447 75 R N 1.337 121.912 120.500 0.126 0.000 2.441 75 R HA 0.208 4.548 4.340 -0.000 0.000 0.284 75 R C -0.588 175.814 176.300 0.170 0.000 1.070 75 R CA -0.651 55.527 56.100 0.130 0.000 1.047 75 R CB 0.672 31.006 30.300 0.057 0.000 1.016 75 R HN 0.369 nan 8.270 nan 0.000 0.477 76 D N 0.846 121.363 120.400 0.195 0.000 2.277 76 D HA 0.220 4.860 4.640 -0.000 0.000 0.250 76 D C -0.503 175.824 176.300 0.045 0.000 1.032 76 D CA -0.373 53.718 54.000 0.152 0.000 0.947 76 D CB 1.402 42.345 40.800 0.240 0.000 1.159 76 D HN 0.417 nan 8.370 nan 0.000 0.460 77 c N 1.674 120.250 118.600 -0.041 0.000 2.281 77 c HA 0.575 5.145 4.570 -0.000 0.000 0.325 77 c C 0.419 174.459 174.090 -0.084 0.000 1.282 77 c CA -0.708 55.585 56.329 -0.061 0.000 1.640 77 c CB -0.534 41.938 42.510 -0.064 0.000 2.288 77 c HN 0.555 nan 8.230 nan 0.000 0.507 78 c N 0.941 119.512 118.600 -0.049 0.000 2.871 78 c HA 0.932 5.502 4.570 -0.000 0.000 0.351 78 c C 1.213 175.315 174.090 0.021 0.000 1.338 78 c CA 0.452 56.772 56.329 -0.014 0.000 1.686 78 c CB 0.707 43.218 42.510 0.003 0.000 2.135 78 c HN 1.228 nan 8.230 nan 0.000 0.476 79 G N -0.374 108.467 108.800 0.069 0.000 2.132 79 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.234 79 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.234 79 G C -0.693 174.351 174.900 0.240 0.000 0.989 79 G CA 0.376 45.544 45.100 0.113 0.000 0.676 79 G HN 0.660 nan 8.290 nan 0.000 0.522 80 Y N -0.621 119.636 120.300 -0.072 0.000 2.588 80 Y HA 0.642 5.192 4.550 -0.000 0.000 0.343 80 Y C 0.182 176.096 175.900 0.023 0.000 1.065 80 Y CA -1.629 56.419 58.100 -0.088 0.000 1.038 80 Y CB 1.443 39.712 38.460 -0.319 0.000 1.297 80 Y HN 0.120 nan 8.280 nan 0.000 0.467 81 N N 0.352 119.135 118.700 0.138 0.000 2.444 81 N HA 0.087 4.827 4.740 -0.000 0.000 0.255 81 N C -0.725 174.935 175.510 0.251 0.000 1.255 81 N CA -0.031 53.100 53.050 0.135 0.000 0.933 81 N CB 1.002 39.523 38.487 0.057 0.000 1.143 81 N HN 0.541 nan 8.380 nan 0.000 0.453 82 V N 2.261 122.279 119.914 0.173 0.000 2.720 82 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 82 V C 1.729 177.864 176.094 0.069 0.000 1.071 82 V CA 1.090 63.465 62.300 0.127 0.000 1.199 82 V CB 0.256 32.176 31.823 0.162 0.000 0.900 82 V HN 0.917 nan 8.190 nan 0.000 0.494 83 S N 4.571 120.177 115.700 -0.157 0.000 2.382 83 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 83 S C 1.698 176.288 174.600 -0.017 0.000 1.027 83 S CA 1.385 59.510 58.200 -0.125 0.000 0.991 83 S CB -0.647 62.305 63.200 -0.413 0.000 0.823 83 S HN 2.598 nan 8.310 nan 0.000 0.469 84 G N 1.044 109.832 108.800 -0.020 0.000 2.179 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 84 G C 0.110 175.007 174.900 -0.005 0.000 0.977 84 G CA 0.277 45.379 45.100 0.004 0.000 0.641 84 G HN 0.696 nan 8.290 nan 0.000 0.533 85 R N -1.230 119.256 120.500 -0.024 0.000 2.589 85 R HA 0.564 4.904 4.340 -0.000 0.000 0.293 85 R C 0.767 177.051 176.300 -0.027 0.000 0.963 85 R CA -0.243 55.845 56.100 -0.019 0.000 0.905 85 R CB 1.281 31.572 30.300 -0.015 0.000 1.144 85 R HN 0.635 nan 8.270 nan 0.000 0.459 86 c N 2.064 120.656 118.600 -0.013 0.000 3.514 86 c HA -0.071 4.499 4.570 -0.000 0.000 0.286 86 c C -1.840 172.239 174.090 -0.019 0.000 1.302 86 c CA -0.726 55.596 56.329 -0.012 0.000 2.239 86 c CB -2.319 40.178 42.510 -0.021 0.000 1.429 86 c HN 0.643 nan 8.230 nan 0.000 0.565 87 P HA 0.528 nan 4.420 nan 0.000 0.279 87 P C -0.198 177.096 177.300 -0.010 0.000 1.239 87 P CA 0.160 63.253 63.100 -0.010 0.000 0.789 87 P CB 1.080 32.778 31.700 -0.005 0.000 0.933 88 c N 2.973 121.556 118.600 -0.028 0.000 3.082 88 c HA 0.617 5.187 4.570 -0.000 0.000 0.324 88 c C -0.841 173.213 174.090 -0.059 0.000 1.210 88 c CA -0.378 55.938 56.329 -0.022 0.000 1.366 88 c CB 1.620 44.117 42.510 -0.021 0.000 1.756 88 c HN 0.586 nan 8.230 nan 0.000 0.485 89 L N 4.084 125.274 121.223 -0.056 0.000 2.555 89 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 89 L C -1.373 175.422 176.870 -0.124 0.000 0.972 89 L CA 0.096 54.876 54.840 -0.101 0.000 0.876 89 L CB 0.663 42.672 42.059 -0.083 0.000 1.216 89 L HN 0.729 nan 8.230 nan 0.000 0.415 90 N N 2.072 120.646 118.700 -0.210 0.000 2.292 90 N HA 0.721 5.461 4.740 -0.000 0.000 0.303 90 N C -0.452 174.875 175.510 -0.305 0.000 1.140 90 N CA -0.073 52.776 53.050 -0.335 0.000 0.788 90 N CB 2.288 40.426 38.487 -0.580 0.000 1.361 90 N HN 0.556 nan 8.380 nan 0.000 0.489 91 T N -2.564 111.815 114.554 -0.291 0.000 3.748 91 T HA 0.193 4.543 4.350 -0.000 0.000 0.281 91 T C -0.475 174.122 174.700 -0.172 0.000 0.977 91 T CA -0.614 61.368 62.100 -0.196 0.000 1.056 91 T CB -0.023 68.769 68.868 -0.126 0.000 1.138 91 T HN 0.138 nan 8.240 nan 0.000 0.498 92 E N 1.718 121.782 120.200 -0.227 0.000 2.292 92 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 92 E C 1.437 177.982 176.600 -0.093 0.000 1.093 92 E CA 0.887 57.203 56.400 -0.140 0.000 0.922 92 E CB 0.511 30.127 29.700 -0.140 0.000 1.001 92 E HN 0.827 nan 8.360 nan 0.000 0.444 93 G N 3.347 112.091 108.800 -0.093 0.000 2.168 93 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 93 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 93 G C 0.337 175.153 174.900 -0.141 0.000 0.977 93 G CA 0.370 45.385 45.100 -0.141 0.000 0.659 93 G HN 0.511 nan 8.290 nan 0.000 0.533 94 E N 0.470 120.623 120.200 -0.078 0.000 2.324 94 E HA 0.408 4.758 4.350 -0.000 0.000 0.271 94 E C 0.624 177.207 176.600 -0.028 0.000 1.028 94 E CA -0.023 56.363 56.400 -0.024 0.000 0.890 94 E CB 0.211 29.888 29.700 -0.039 0.000 1.004 94 E HN 0.473 nan 8.360 nan 0.000 0.431 95 L N 5.197 126.430 121.223 0.016 0.000 2.332 95 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 95 L C -2.035 174.785 176.870 -0.083 0.000 1.016 95 L CA -2.382 52.433 54.840 -0.041 0.000 0.809 95 L CB 1.219 43.267 42.059 -0.019 0.000 1.280 95 L HN 0.387 nan 8.230 nan 0.000 0.447 96 P HA -0.063 nan 4.420 nan 0.000 0.271 96 P C 0.745 177.915 177.300 -0.217 0.000 1.238 96 P CA -0.175 62.800 63.100 -0.208 0.000 0.794 96 P CB 0.660 32.208 31.700 -0.253 0.000 0.959 97 V N 1.665 121.548 119.914 -0.051 0.000 2.688 97 V HA -0.239 3.881 4.120 -0.000 0.000 0.256 97 V C 1.436 177.565 176.094 0.058 0.000 1.084 97 V CA 1.804 64.117 62.300 0.021 0.000 1.103 97 V CB -1.506 30.350 31.823 0.055 0.000 0.688 97 V HN 0.576 nan 8.190 nan 0.000 0.480 98 Y N -0.637 119.700 120.300 0.061 0.000 2.578 98 Y HA 0.372 4.922 4.550 -0.000 0.000 0.297 98 Y C 1.249 177.192 175.900 0.073 0.000 1.176 98 Y CA -0.269 57.865 58.100 0.057 0.000 1.315 98 Y CB -0.141 38.344 38.460 0.042 0.000 1.031 98 Y HN 0.041 nan 8.280 nan 0.000 0.524 99 R N 1.813 122.216 120.500 -0.161 0.000 2.738 99 R HA 0.221 4.561 4.340 -0.000 0.000 0.280 99 R C -2.246 174.065 176.300 0.018 0.000 1.456 99 R CA -1.968 54.097 56.100 -0.058 0.000 1.612 99 R CB 0.243 30.477 30.300 -0.109 0.000 1.286 99 R HN 0.198 nan 8.270 nan 0.000 0.660 100 P HA -0.236 nan 4.420 nan 0.000 0.217 100 P C 0.977 178.378 177.300 0.169 0.000 1.148 100 P CA 1.316 64.539 63.100 0.204 0.000 0.828 100 P CB 0.345 32.198 31.700 0.255 0.000 0.783 101 E N -0.146 119.995 120.200 -0.097 0.000 2.209 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 101 E C 0.767 177.059 176.600 -0.514 0.000 0.993 101 E CA 1.170 57.322 56.400 -0.414 0.000 0.819 101 E CB -0.892 28.422 29.700 -0.644 0.000 0.745 101 E HN 0.309 nan 8.360 nan 0.000 0.477 102 F N 0.696 120.670 119.950 0.039 0.000 2.724 102 F HA 0.446 4.973 4.527 -0.000 0.000 0.310 102 F C 0.604 176.446 175.800 0.070 0.000 1.107 102 F CA -0.555 57.467 58.000 0.037 0.000 1.218 102 F CB 0.690 39.691 39.000 0.002 0.000 1.042 102 F HN -0.020 nan 8.300 nan 0.000 0.540 103 A N 1.151 124.136 122.820 0.276 0.000 2.289 103 A HA 0.387 4.707 4.320 -0.000 0.000 0.298 103 A C 0.796 178.564 177.584 0.306 0.000 1.208 103 A CA -0.460 51.714 52.037 0.228 0.000 0.845 103 A CB -0.050 19.053 19.000 0.172 0.000 1.125 103 A HN 0.563 nan 8.150 nan 0.000 0.517 104 N N 1.020 119.807 118.700 0.146 0.000 2.238 104 N HA 0.017 4.757 4.740 -0.000 0.000 0.222 104 N C -0.811 174.680 175.510 -0.031 0.000 1.133 104 N CA -0.329 52.787 53.050 0.110 0.000 0.854 104 N CB 0.500 38.984 38.487 -0.004 0.000 1.041 104 N HN 0.523 nan 8.380 nan 0.000 0.510 105 D N 0.859 121.217 120.400 -0.069 0.000 2.346 105 D HA 0.163 4.803 4.640 -0.000 0.000 0.206 105 D C 0.682 176.847 176.300 -0.225 0.000 1.001 105 D CA 0.090 54.007 54.000 -0.138 0.000 0.871 105 D CB 0.848 41.586 40.800 -0.103 0.000 0.943 105 D HN 0.384 nan 8.370 nan 0.000 0.518 106 I N 2.037 122.421 120.570 -0.310 0.000 2.588 106 I HA -0.050 4.120 4.170 -0.000 0.000 0.283 106 I C 0.508 176.207 176.117 -0.697 0.000 1.119 106 I CA -0.308 60.642 61.300 -0.584 0.000 1.419 106 I CB 1.044 38.449 38.000 -0.993 0.000 1.394 106 I HN -0.243 nan 8.210 nan 0.000 0.562 107 I N 6.198 126.440 120.570 -0.546 0.000 2.329 107 I HA -0.031 4.139 4.170 -0.000 0.000 0.295 107 I C -0.216 175.623 176.117 -0.464 0.000 1.109 107 I CA -0.144 60.931 61.300 -0.376 0.000 1.297 107 I CB -0.441 37.410 38.000 -0.250 0.000 1.433 107 I HN 0.593 nan 8.210 nan 0.000 0.509 108 W N 5.763 127.039 121.300 -0.040 0.000 1.438 108 W HA 0.178 4.838 4.660 -0.000 0.000 0.455 108 W C 0.859 177.342 176.519 -0.059 0.000 0.656 108 W CA -0.556 56.780 57.345 -0.014 0.000 2.049 108 W CB 0.397 29.915 29.460 0.096 0.000 1.683 108 W HN 0.556 nan 8.180 nan 0.000 0.228 109 c N 0.537 119.071 118.600 -0.110 0.000 3.038 109 c HA 0.190 4.760 4.570 -0.000 0.000 0.279 109 c C 0.854 174.905 174.090 -0.065 0.000 1.276 109 c CA -0.678 55.603 56.329 -0.080 0.000 1.697 109 c CB -1.429 41.005 42.510 -0.127 0.000 2.032 109 c HN 0.208 nan 8.230 nan 0.000 0.636 110 F N 1.350 121.408 119.950 0.181 0.000 2.629 110 F HA 0.383 4.910 4.527 -0.000 0.000 0.377 110 F C 1.604 177.471 175.800 0.112 0.000 1.101 110 F CA 1.834 59.919 58.000 0.142 0.000 1.301 110 F CB -0.229 38.880 39.000 0.183 0.000 1.062 110 F HN 0.409 nan 8.300 nan 0.000 0.583 111 G N 0.914 109.870 108.800 0.260 0.000 2.217 111 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.246 111 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.246 111 G C 0.297 175.258 174.900 0.102 0.000 0.990 111 G CA -0.243 44.950 45.100 0.156 0.000 0.627 111 G HN 1.099 nan 8.290 nan 0.000 0.522 112 A N 0.428 123.303 122.820 0.091 0.000 2.445 112 A HA 0.555 4.875 4.320 -0.000 0.000 0.242 112 A C 0.641 178.252 177.584 0.046 0.000 1.075 112 A CA 0.796 52.866 52.037 0.054 0.000 0.777 112 A CB 0.284 19.307 19.000 0.037 0.000 1.013 112 A HN 0.748 nan 8.150 nan 0.000 0.493 113 E N 0.791 121.010 120.200 0.032 0.000 2.437 113 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 113 E C -0.491 176.125 176.600 0.028 0.000 1.030 113 E CA 0.432 56.849 56.400 0.028 0.000 0.934 113 E CB 0.160 29.871 29.700 0.018 0.000 0.943 113 E HN 0.665 nan 8.360 nan 0.000 0.444 114 D N 2.541 122.958 120.400 0.027 0.000 3.012 114 D HA -0.210 4.430 4.640 -0.000 0.000 0.222 114 D C -0.570 175.748 176.300 0.029 0.000 1.167 114 D CA 1.328 55.343 54.000 0.025 0.000 0.854 114 D CB -1.130 39.683 40.800 0.022 0.000 1.107 114 D HN 0.715 nan 8.370 nan 0.000 0.421 115 D N -2.346 118.077 120.400 0.038 0.000 2.811 115 D HA -0.209 4.431 4.640 -0.000 0.000 0.231 115 D C 0.425 176.743 176.300 0.030 0.000 1.157 115 D CA 1.300 55.327 54.000 0.045 0.000 0.716 115 D CB -1.413 39.414 40.800 0.046 0.000 1.077 115 D HN 0.684 nan 8.370 nan 0.000 0.428 116 A N 0.156 122.991 122.820 0.025 0.000 2.524 116 A HA 0.244 4.564 4.320 -0.000 0.000 0.250 116 A C 1.339 178.921 177.584 -0.004 0.000 1.078 116 A CA 0.459 52.506 52.037 0.017 0.000 0.761 116 A CB 0.348 19.362 19.000 0.023 0.000 1.012 116 A HN 0.187 nan 8.150 nan 0.000 0.500 117 M N 1.901 121.493 119.600 -0.014 0.000 2.289 117 M HA 0.072 4.552 4.480 -0.000 0.000 0.335 117 M C 0.729 177.013 176.300 -0.026 0.000 0.961 117 M CA 0.381 55.647 55.300 -0.056 0.000 1.018 117 M CB -0.494 32.060 32.600 -0.076 0.000 1.678 117 M HN 0.816 nan 8.290 nan 0.000 0.589 118 T N -1.045 113.519 114.554 0.017 0.000 2.910 118 T HA 0.320 4.669 4.350 -0.000 0.000 0.293 118 T C -0.590 174.168 174.700 0.097 0.000 1.015 118 T CA -0.360 61.774 62.100 0.056 0.000 1.094 118 T CB 1.378 70.281 68.868 0.058 0.000 0.968 118 T HN 0.185 nan 8.240 nan 0.000 0.521 119 Y N 1.941 122.252 120.300 0.019 0.000 2.327 119 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 119 Y C 0.929 176.892 175.900 0.105 0.000 1.035 119 Y CA -0.421 57.700 58.100 0.035 0.000 1.165 119 Y CB 0.912 39.363 38.460 -0.014 0.000 1.181 119 Y HN 0.993 nan 8.280 nan 0.000 0.494 120 H N 4.138 122.754 119.070 -0.757 0.000 2.338 120 H HA 0.282 4.838 4.556 -0.000 0.000 0.291 120 H C -0.179 174.699 175.328 -0.751 0.000 0.989 120 H CA 0.938 56.681 56.048 -0.508 0.000 1.281 120 H CB 0.445 30.052 29.762 -0.259 0.000 1.484 120 H HN 0.707 nan 8.280 nan 0.000 0.576 121 c N -1.490 116.522 118.600 -0.980 0.000 3.295 121 c HA 0.735 5.305 4.570 -0.000 0.000 0.341 121 c C -0.866 173.068 174.090 -0.260 0.000 1.418 121 c CA -0.624 55.348 56.329 -0.594 0.000 1.240 121 c CB 1.397 43.675 42.510 -0.386 0.000 1.562 121 c HN 0.406 nan 8.230 nan 0.000 0.457 122 T N 1.778 116.346 114.554 0.023 0.000 2.863 122 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 122 T C -0.120 174.644 174.700 0.107 0.000 1.009 122 T CA -0.284 61.905 62.100 0.147 0.000 0.989 122 T CB 1.172 70.197 68.868 0.262 0.000 1.004 122 T HN 0.935 nan 8.240 nan 0.000 0.455 123 I N -0.810 119.832 120.570 0.119 0.000 2.793 123 I HA 0.757 4.927 4.170 -0.000 0.000 0.313 123 I C -0.120 176.066 176.117 0.114 0.000 0.998 123 I CA -0.762 60.592 61.300 0.089 0.000 1.140 123 I CB 1.853 39.875 38.000 0.036 0.000 1.327 123 I HN 0.406 nan 8.210 nan 0.000 0.491 124 S N 3.644 119.392 115.700 0.080 0.000 2.143 124 S HA 0.370 4.840 4.470 -0.000 0.000 0.188 124 S C -2.416 172.101 174.600 -0.138 0.000 1.431 124 S CA -0.910 57.275 58.200 -0.025 0.000 1.253 124 S CB -0.101 63.199 63.200 0.168 0.000 1.137 124 S HN 0.572 nan 8.310 nan 0.000 0.457 125 P HA 0.382 nan 4.420 nan 0.000 0.282 125 P C -0.502 176.710 177.300 -0.148 0.000 1.249 125 P CA -0.503 62.525 63.100 -0.120 0.000 0.806 125 P CB 1.054 32.708 31.700 -0.077 0.000 0.984 126 I N 2.566 123.075 120.570 -0.102 0.000 2.395 126 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 126 I C 1.592 177.705 176.117 -0.006 0.000 1.023 126 I CA -0.299 60.974 61.300 -0.044 0.000 1.350 126 I CB 1.454 39.442 38.000 -0.021 0.000 1.409 126 I HN 0.195 nan 8.210 nan 0.000 0.507 127 V N 2.277 122.200 119.914 0.014 0.000 3.528 127 V HA 0.675 4.795 4.120 -0.000 0.000 0.294 127 V C 0.544 176.668 176.094 0.051 0.000 1.404 127 V CA 0.335 62.644 62.300 0.014 0.000 1.065 127 V CB -0.216 31.597 31.823 -0.017 0.000 0.904 127 V HN 0.930 nan 8.190 nan 0.000 0.435 128 G N -0.340 108.524 108.800 0.107 0.000 2.320 128 G HA2 0.268 4.228 3.960 -0.000 0.000 0.297 128 G HA3 0.268 4.228 3.960 -0.000 0.000 0.297 128 G C -1.594 173.399 174.900 0.156 0.000 1.344 128 G CA -0.972 44.198 45.100 0.117 0.000 0.851 128 G HN 0.139 nan 8.290 nan 0.000 0.567 129 K N -0.077 120.363 120.400 0.067 0.000 2.218 129 K HA 0.679 4.999 4.320 -0.000 0.000 0.276 129 K C 0.641 177.218 176.600 -0.039 0.000 1.022 129 K CA 0.284 56.528 56.287 -0.071 0.000 0.946 129 K CB 1.522 33.938 32.500 -0.139 0.000 1.000 129 K HN 0.779 nan 8.250 nan 0.000 0.468 130 A N 1.838 124.619 122.820 -0.064 0.000 3.687 130 A HA 0.567 4.887 4.320 -0.000 0.000 0.164 130 A C -0.322 177.246 177.584 -0.026 0.000 1.564 130 A CA -0.311 51.724 52.037 -0.004 0.000 0.896 130 A CB 0.463 19.492 19.000 0.049 0.000 1.731 130 A HN 0.643 nan 8.150 nan 0.000 0.607 131 S N 0.000 115.700 115.700 -0.001 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 131 S CB 0.000 63.201 63.200 0.001 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517