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 2j55_1_L 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 0.000 174.717 174.700 0.029 0.000 1.109 7 T CA 0.000 62.119 62.100 0.032 0.000 1.349 7 T CB 0.000 68.884 68.868 0.026 0.000 0.612 8 D N 3.665 124.083 120.400 0.029 0.000 2.411 8 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 8 D C -0.591 175.734 176.300 0.041 0.000 1.156 8 D CA -2.109 51.909 54.000 0.030 0.000 0.874 8 D CB 1.836 42.651 40.800 0.025 0.000 1.034 8 D HN 0.143 nan 8.370 nan 0.000 0.502 9 P HA -0.119 nan 4.420 nan 0.000 0.219 9 P C 0.889 178.222 177.300 0.054 0.000 1.146 9 P CA 0.726 63.856 63.100 0.050 0.000 0.808 9 P CB 0.447 32.169 31.700 0.037 0.000 0.779 10 R N -0.535 119.991 120.500 0.043 0.000 2.300 10 R HA 0.306 4.646 4.340 -0.000 0.000 0.199 10 R C 1.039 177.366 176.300 0.046 0.000 0.920 10 R CA -0.122 56.002 56.100 0.040 0.000 1.046 10 R CB -0.069 30.248 30.300 0.028 0.000 0.984 10 R HN 0.121 nan 8.270 nan 0.000 0.493 11 A N 1.948 124.798 122.820 0.051 0.000 2.462 11 A HA 0.043 4.363 4.320 -0.000 0.000 0.243 11 A C -0.088 177.545 177.584 0.082 0.000 1.076 11 A CA -0.231 51.838 52.037 0.053 0.000 0.773 11 A CB 0.170 19.194 19.000 0.041 0.000 1.010 11 A HN 0.203 nan 8.150 nan 0.000 0.493 12 K N 2.474 122.919 120.400 0.076 0.000 2.569 12 K HA -0.086 4.234 4.320 -0.000 0.000 0.280 12 K C 0.352 177.052 176.600 0.166 0.000 0.984 12 K CA 0.092 56.446 56.287 0.112 0.000 1.064 12 K CB 0.304 32.848 32.500 0.073 0.000 0.866 12 K HN 0.755 nan 8.250 nan 0.000 0.492 13 W N 5.633 126.945 121.300 0.020 0.000 2.257 13 W HA 0.174 4.834 4.660 -0.000 0.000 0.337 13 W C -1.463 175.081 176.519 0.041 0.000 1.321 13 W CA -0.444 56.924 57.345 0.038 0.000 1.267 13 W CB 0.414 29.903 29.460 0.048 0.000 1.187 13 W HN 0.197 nan 8.180 nan 0.000 0.565 14 V N 8.538 128.123 119.914 -0.548 0.000 2.398 14 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 14 V C -1.927 173.674 176.094 -0.822 0.000 1.014 14 V CA -1.751 60.241 62.300 -0.514 0.000 0.838 14 V CB 1.274 32.948 31.823 -0.247 0.000 1.018 14 V HN 0.415 nan 8.190 nan 0.000 0.432 15 P HA 0.363 nan 4.420 nan 0.000 0.269 15 P C -0.900 176.281 177.300 -0.198 0.000 1.209 15 P CA -0.158 62.648 63.100 -0.490 0.000 0.776 15 P CB 0.553 32.269 31.700 0.026 0.000 0.876 16 Q N 0.009 119.755 119.800 -0.090 0.000 2.372 16 Q HA 0.522 4.862 4.340 -0.000 0.000 0.273 16 Q C -1.158 174.933 176.000 0.151 0.000 1.078 16 Q CA -0.598 55.218 55.803 0.022 0.000 0.806 16 Q CB 1.191 29.947 28.738 0.029 0.000 1.332 16 Q HN 0.098 nan 8.270 nan 0.000 0.435 17 D N 0.914 121.416 120.400 0.170 0.000 2.895 17 D HA 0.176 4.816 4.640 -0.000 0.000 0.258 17 D C -0.421 176.059 176.300 0.299 0.000 1.311 17 D CA -0.001 54.200 54.000 0.335 0.000 0.843 17 D CB -0.116 40.776 40.800 0.154 0.000 1.055 17 D HN 0.713 nan 8.370 nan 0.000 0.486 18 N N -1.236 117.621 118.700 0.262 0.000 2.145 18 N HA 0.108 4.848 4.740 -0.000 0.000 0.219 18 N C -0.743 174.831 175.510 0.108 0.000 1.266 18 N CA -0.386 52.758 53.050 0.158 0.000 0.902 18 N CB 0.756 39.297 38.487 0.091 0.000 1.078 18 N HN -0.095 nan 8.380 nan 0.000 0.513 19 D N 0.526 121.005 120.400 0.132 0.000 2.613 19 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 19 D C 0.313 176.554 176.300 -0.098 0.000 1.365 19 D CA -0.561 53.449 54.000 0.016 0.000 0.976 19 D CB 1.341 42.171 40.800 0.048 0.000 1.415 19 D HN 0.208 nan 8.370 nan 0.000 0.589 20 I N 0.322 120.640 120.570 -0.420 0.000 3.564 20 I HA 0.094 4.264 4.170 -0.000 0.000 0.294 20 I C 1.039 177.146 176.117 -0.017 0.000 1.289 20 I CA 0.496 61.358 61.300 -0.731 0.000 1.325 20 I CB 0.156 37.614 38.000 -0.903 0.000 1.039 20 I HN 0.182 nan 8.210 nan 0.000 0.474 21 Q N 1.528 121.334 119.800 0.010 0.000 2.281 21 Q HA 0.427 4.767 4.340 -0.000 0.000 0.215 21 Q C 0.809 176.868 176.000 0.097 0.000 0.867 21 Q CA 0.043 55.879 55.803 0.056 0.000 0.940 21 Q CB 0.887 29.631 28.738 0.010 0.000 1.111 21 Q HN 0.630 nan 8.270 nan 0.000 0.513 22 A N 0.045 122.948 122.820 0.139 0.000 2.327 22 A HA 0.159 4.479 4.320 -0.000 0.000 0.283 22 A C 0.930 178.697 177.584 0.305 0.000 1.127 22 A CA -0.516 51.624 52.037 0.171 0.000 0.810 22 A CB 0.565 19.646 19.000 0.135 0.000 1.066 22 A HN 0.399 nan 8.150 nan 0.000 0.492 23 c N 0.750 119.507 118.600 0.261 0.000 2.437 23 c HA -0.034 4.536 4.570 -0.000 0.000 0.283 23 c C 1.522 175.905 174.090 0.488 0.000 1.424 23 c CA 0.973 57.514 56.329 0.354 0.000 1.782 23 c CB -1.321 41.335 42.510 0.244 0.000 1.833 23 c HN 0.916 nan 8.230 nan 0.000 0.532 24 D N -1.148 119.422 120.400 0.284 0.000 2.342 24 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 24 D C 0.345 176.644 176.300 -0.001 0.000 1.101 24 D CA -0.448 53.538 54.000 -0.023 0.000 0.837 24 D CB -0.755 39.923 40.800 -0.202 0.000 0.938 24 D HN 0.519 nan 8.370 nan 0.000 0.508 25 Y N 2.344 122.725 120.300 0.135 0.000 2.610 25 Y HA 0.009 4.559 4.550 -0.000 0.000 0.332 25 Y C 1.705 177.659 175.900 0.091 0.000 1.201 25 Y CA -0.804 57.314 58.100 0.030 0.000 1.465 25 Y CB 0.563 38.940 38.460 -0.138 0.000 1.283 25 Y HN 0.166 nan 8.280 nan 0.000 0.563 26 W N 6.042 126.820 121.300 -0.870 0.000 2.374 26 W HA -0.128 4.532 4.660 -0.000 0.000 0.288 26 W C 0.759 177.184 176.519 -0.155 0.000 1.218 26 W CA 1.279 58.436 57.345 -0.314 0.000 1.245 26 W CB -0.360 28.902 29.460 -0.330 0.000 1.126 26 W HN 0.614 nan 8.180 nan 0.000 0.545 27 R N -0.124 119.545 120.500 -1.385 0.000 2.236 27 R HA -0.070 4.270 4.340 -0.000 0.000 0.208 27 R C 1.102 177.366 176.300 -0.059 0.000 1.036 27 R CA 0.796 56.347 56.100 -0.916 0.000 1.001 27 R CB -0.450 29.245 30.300 -1.008 0.000 0.896 27 R HN 0.190 nan 8.270 nan 0.000 0.464 28 H N -0.261 118.897 119.070 0.148 0.000 2.645 28 H HA 0.023 4.579 4.556 -0.000 0.000 0.300 28 H C 1.660 177.001 175.328 0.020 0.000 1.065 28 H CA -0.578 55.619 56.048 0.248 0.000 1.173 28 H CB -0.632 29.319 29.762 0.316 0.000 1.383 28 H HN 0.344 nan 8.280 nan 0.000 0.566 29 c N -1.660 116.931 118.600 -0.016 0.000 2.449 29 c HA 0.137 4.707 4.570 -0.000 0.000 0.283 29 c C 1.611 175.366 174.090 -0.557 0.000 1.453 29 c CA 0.389 56.275 56.329 -0.739 0.000 1.779 29 c CB -0.499 41.648 42.510 -0.606 0.000 1.779 29 c HN 0.399 nan 8.230 nan 0.000 0.546 30 S N -0.611 114.878 115.700 -0.350 0.000 3.041 30 S HA 0.397 4.867 4.470 -0.000 0.000 0.250 30 S C -0.186 173.899 174.600 -0.859 0.000 0.898 30 S CA -0.485 57.430 58.200 -0.475 0.000 1.100 30 S CB -0.384 62.655 63.200 -0.267 0.000 1.149 30 S HN 0.611 nan 8.310 nan 0.000 0.540 31 I N 2.221 122.390 120.570 -0.669 0.000 2.529 31 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 31 I C -0.617 175.317 176.117 -0.304 0.000 1.082 31 I CA 0.186 61.161 61.300 -0.542 0.000 1.406 31 I CB 0.641 38.551 38.000 -0.149 0.000 1.405 31 I HN 0.132 nan 8.210 nan 0.000 0.548 32 D N 5.691 125.951 120.400 -0.233 0.000 2.440 32 D HA 0.624 5.264 4.640 -0.000 0.000 0.252 32 D C -0.105 176.084 176.300 -0.185 0.000 1.180 32 D CA 0.387 54.279 54.000 -0.179 0.000 0.894 32 D CB 1.030 41.724 40.800 -0.176 0.000 1.111 32 D HN 0.809 nan 8.370 nan 0.000 0.544 33 G N 3.632 112.352 108.800 -0.134 0.000 2.174 33 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.070 33 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.070 33 G C -1.139 173.794 174.900 0.055 0.000 1.120 33 G CA -0.739 44.297 45.100 -0.108 0.000 1.194 33 G HN 0.468 nan 8.290 nan 0.000 0.435 34 N N 0.165 118.983 118.700 0.197 0.000 2.238 34 N HA 0.522 5.262 4.740 -0.000 0.000 0.302 34 N C -0.753 174.744 175.510 -0.022 0.000 1.072 34 N CA -0.594 52.482 53.050 0.044 0.000 0.792 34 N CB 2.585 41.071 38.487 -0.001 0.000 1.425 34 N HN 0.406 nan 8.380 nan 0.000 0.478 35 I N 1.429 121.945 120.570 -0.089 0.000 2.581 35 I HA -0.051 4.119 4.170 -0.000 0.000 0.285 35 I C 1.528 177.596 176.117 -0.082 0.000 1.129 35 I CA -0.257 60.964 61.300 -0.133 0.000 1.397 35 I CB 0.181 38.081 38.000 -0.167 0.000 1.399 35 I HN 0.602 nan 8.210 nan 0.000 0.537 36 c N 3.986 122.550 118.600 -0.061 0.000 2.409 36 c HA -0.166 4.404 4.570 -0.000 0.000 0.288 36 c C 2.210 176.282 174.090 -0.031 0.000 1.395 36 c CA 0.942 57.241 56.329 -0.049 0.000 1.792 36 c CB -1.181 41.310 42.510 -0.031 0.000 1.847 36 c HN 0.865 nan 8.230 nan 0.000 0.534 37 D N -0.434 119.950 120.400 -0.028 0.000 2.269 37 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 37 D C 1.639 177.929 176.300 -0.017 0.000 0.963 37 D CA 0.899 54.886 54.000 -0.022 0.000 0.864 37 D CB -0.090 40.693 40.800 -0.027 0.000 0.936 37 D HN 0.515 nan 8.370 nan 0.000 0.505 38 c N -0.059 118.528 118.600 -0.021 0.000 2.626 38 c HA 0.219 4.789 4.570 -0.000 0.000 0.266 38 c C 1.843 175.932 174.090 -0.001 0.000 1.317 38 c CA 0.347 56.668 56.329 -0.013 0.000 1.716 38 c CB -1.290 41.211 42.510 -0.016 0.000 1.819 38 c HN 0.355 nan 8.230 nan 0.000 0.578 39 S N -0.601 115.102 115.700 0.006 0.000 2.663 39 S HA 0.480 4.950 4.470 -0.000 0.000 0.243 39 S C 1.179 175.818 174.600 0.065 0.000 1.009 39 S CA 0.634 58.873 58.200 0.065 0.000 0.988 39 S CB 0.043 63.326 63.200 0.138 0.000 0.896 39 S HN 0.948 nan 8.310 nan 0.000 0.502 40 G N 0.242 109.057 108.800 0.024 0.000 2.176 40 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.232 40 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.232 40 G C 0.553 175.446 174.900 -0.012 0.000 0.986 40 G CA -0.184 44.920 45.100 0.008 0.000 0.643 40 G HN 0.990 nan 8.290 nan 0.000 0.522 41 G N -0.138 108.655 108.800 -0.012 0.000 2.504 41 G HA2 0.801 4.761 3.960 -0.000 0.000 0.257 41 G HA3 0.801 4.761 3.960 -0.000 0.000 0.257 41 G C 0.581 175.468 174.900 -0.022 0.000 1.451 41 G CA 1.105 46.190 45.100 -0.024 0.000 1.059 41 G HN 1.780 nan 8.290 nan 0.000 0.550 42 S N -2.380 113.305 115.700 -0.024 0.000 2.903 42 S HA 0.368 4.838 4.470 -0.000 0.000 0.314 42 S C 0.876 175.464 174.600 -0.021 0.000 1.177 42 S CA -0.219 57.965 58.200 -0.026 0.000 0.859 42 S CB 0.875 64.058 63.200 -0.027 0.000 1.265 42 S HN 0.600 nan 8.310 nan 0.000 0.584 43 L N 1.471 122.678 121.223 -0.026 0.000 2.191 43 L HA 0.105 4.445 4.340 -0.000 0.000 0.212 43 L C 1.925 178.794 176.870 -0.001 0.000 1.103 43 L CA 2.770 57.604 54.840 -0.010 0.000 0.769 43 L CB -0.790 41.242 42.059 -0.046 0.000 0.908 43 L HN 1.093 nan 8.230 nan 0.000 0.438 44 T N -5.504 109.039 114.554 -0.018 0.000 3.130 44 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 44 T C 0.339 175.025 174.700 -0.024 0.000 0.936 44 T CA -0.552 61.534 62.100 -0.025 0.000 0.897 44 T CB -0.206 68.641 68.868 -0.035 0.000 1.178 44 T HN 0.105 nan 8.240 nan 0.000 0.543 45 N N 0.630 119.315 118.700 -0.024 0.000 2.314 45 N HA 0.460 5.200 4.740 -0.000 0.000 0.304 45 N C -0.685 174.804 175.510 -0.034 0.000 1.073 45 N CA -0.411 52.621 53.050 -0.029 0.000 0.822 45 N CB 1.749 40.218 38.487 -0.029 0.000 1.280 45 N HN 0.197 nan 8.380 nan 0.000 0.489 46 c N 1.967 120.540 118.600 -0.046 0.000 2.644 46 c HA 0.236 4.806 4.570 -0.000 0.000 0.417 46 c C -1.676 172.362 174.090 -0.086 0.000 1.304 46 c CA -0.610 55.678 56.329 -0.068 0.000 2.035 46 c CB -0.261 42.195 42.510 -0.089 0.000 2.673 46 c HN 0.536 nan 8.230 nan 0.000 0.602 47 P HA 0.147 nan 4.420 nan 0.000 0.269 47 P C -2.375 174.812 177.300 -0.189 0.000 1.215 47 P CA -0.718 62.308 63.100 -0.124 0.000 0.780 47 P CB -0.267 31.362 31.700 -0.119 0.000 0.898 48 P HA -0.021 nan 4.420 nan 0.000 0.264 48 P C 0.915 178.092 177.300 -0.206 0.000 1.183 48 P CA 1.124 64.152 63.100 -0.121 0.000 0.763 48 P CB 0.061 31.728 31.700 -0.055 0.000 0.807 49 G N 1.443 110.143 108.800 -0.168 0.000 2.213 49 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 49 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 49 G C 0.319 175.066 174.900 -0.256 0.000 0.991 49 G CA 0.344 45.375 45.100 -0.115 0.000 0.629 49 G HN 0.901 nan 8.290 nan 0.000 0.517 50 T N -1.206 113.080 114.554 -0.448 0.000 2.912 50 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 50 T C -0.323 174.257 174.700 -0.200 0.000 0.989 50 T CA -0.535 61.292 62.100 -0.455 0.000 0.995 50 T CB 2.178 70.690 68.868 -0.594 0.000 1.077 50 T HN 0.155 nan 8.240 nan 0.000 0.531 51 K N 1.535 121.853 120.400 -0.137 0.000 2.274 51 K HA 0.459 4.779 4.320 -0.000 0.000 0.262 51 K C -0.907 175.659 176.600 -0.057 0.000 0.961 51 K CA -0.919 55.327 56.287 -0.069 0.000 0.833 51 K CB 1.868 34.349 32.500 -0.032 0.000 1.102 51 K HN 0.625 nan 8.250 nan 0.000 0.436 52 L N 2.554 123.754 121.223 -0.038 0.000 2.278 52 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 52 L C -0.088 176.787 176.870 0.010 0.000 1.072 52 L CA -0.015 54.812 54.840 -0.021 0.000 0.819 52 L CB 0.496 42.541 42.059 -0.023 0.000 1.176 52 L HN 0.768 nan 8.230 nan 0.000 0.435 53 A N 3.397 126.234 122.820 0.029 0.000 2.386 53 A HA 0.443 4.763 4.320 -0.000 0.000 0.248 53 A C 1.189 178.814 177.584 0.068 0.000 1.082 53 A CA 0.328 52.407 52.037 0.071 0.000 0.789 53 A CB 0.107 19.176 19.000 0.114 0.000 1.025 53 A HN 0.961 nan 8.150 nan 0.000 0.490 54 T N -0.892 113.717 114.554 0.092 0.000 3.004 54 T HA 0.433 4.783 4.350 -0.000 0.000 0.243 54 T C 1.003 175.740 174.700 0.061 0.000 1.020 54 T CA 0.801 62.938 62.100 0.062 0.000 1.145 54 T CB -0.547 68.354 68.868 0.055 0.000 0.876 54 T HN 1.257 nan 8.240 nan 0.000 0.449 55 A N 1.420 124.319 122.820 0.132 0.000 2.296 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.264 55 A C 0.522 178.114 177.584 0.013 0.000 1.097 55 A CA 0.064 52.153 52.037 0.087 0.000 0.811 55 A CB 0.383 19.531 19.000 0.247 0.000 1.072 55 A HN 1.312 nan 8.150 nan 0.000 0.495 59 A N 1.443 124.472 122.820 0.348 0.000 2.572 59 A HA 0.975 5.295 4.320 -0.000 0.000 0.295 59 A C -0.284 177.427 177.584 0.212 0.000 1.072 59 A CA -0.135 52.085 52.037 0.304 0.000 0.691 59 A CB 1.892 21.048 19.000 0.261 0.000 1.291 59 A HN 2.281 nan 8.150 nan 0.000 0.404 60 S N 0.106 115.899 115.700 0.155 0.000 2.439 60 S HA 0.500 4.970 4.470 -0.000 0.000 0.282 60 S C -0.175 174.538 174.600 0.188 0.000 1.170 60 S CA -0.496 57.798 58.200 0.157 0.000 1.054 60 S CB -0.048 63.223 63.200 0.119 0.000 0.956 60 S HN 0.734 nan 8.310 nan 0.000 0.490 61 c N 3.986 122.758 118.600 0.285 0.000 2.303 61 c HA 0.430 5.000 4.570 -0.000 0.000 0.326 61 c C -0.011 174.413 174.090 0.556 0.000 1.285 61 c CA -1.031 55.549 56.329 0.419 0.000 1.675 61 c CB -0.753 42.013 42.510 0.426 0.000 2.289 61 c HN 0.919 nan 8.230 nan 0.000 0.512 62 Y N 3.666 124.178 120.300 0.353 0.000 2.436 62 Y HA 0.191 4.741 4.550 -0.000 0.000 0.336 62 Y C 0.589 176.527 175.900 0.065 0.000 1.049 62 Y CA 0.379 58.584 58.100 0.176 0.000 1.294 62 Y CB 0.151 38.686 38.460 0.126 0.000 1.179 62 Y HN 0.738 nan 8.280 nan 0.000 0.520 63 N N 9.039 127.235 118.700 -0.839 0.000 2.415 63 N HA 0.168 4.907 4.740 -0.000 0.000 0.246 63 N C -2.026 172.854 175.510 -1.050 0.000 1.078 63 N CA -2.345 49.885 53.050 -1.367 0.000 0.942 63 N CB 1.202 38.695 38.487 -1.657 0.000 1.140 63 N HN 0.441 nan 8.380 nan 0.000 0.501 64 P HA -0.035 nan 4.420 nan 0.000 0.230 64 P C 0.955 178.106 177.300 -0.248 0.000 1.158 64 P CA 0.803 63.759 63.100 -0.240 0.000 0.769 64 P CB 0.427 32.114 31.700 -0.021 0.000 0.807 65 T N 1.171 115.516 114.554 -0.348 0.000 2.639 65 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 65 T C 0.850 175.424 174.700 -0.211 0.000 1.053 65 T CA 2.032 63.989 62.100 -0.239 0.000 1.158 65 T CB -0.687 68.046 68.868 -0.226 0.000 0.863 65 T HN 0.322 nan 8.240 nan 0.000 0.413 66 D N 0.114 120.350 120.400 -0.272 0.000 2.755 66 D HA 0.274 4.914 4.640 -0.000 0.000 0.257 66 D C 1.058 177.221 176.300 -0.230 0.000 1.291 66 D CA -0.346 53.545 54.000 -0.181 0.000 0.836 66 D CB -0.897 39.837 40.800 -0.110 0.000 1.059 66 D HN 0.312 nan 8.370 nan 0.000 0.486 67 G N 0.904 109.523 108.800 -0.302 0.000 2.306 67 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.293 67 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.293 67 G C 0.141 174.804 174.900 -0.395 0.000 0.764 67 G CA 0.804 45.652 45.100 -0.420 0.000 0.883 67 G HN 0.576 nan 8.290 nan 0.000 0.479 68 Q N -0.620 118.892 119.800 -0.481 0.000 2.215 68 Q HA 0.537 4.877 4.340 -0.000 0.000 0.256 68 Q C -0.084 175.613 176.000 -0.504 0.000 0.972 68 Q CA -0.712 54.823 55.803 -0.445 0.000 0.889 68 Q CB 1.113 29.491 28.738 -0.601 0.000 1.281 68 Q HN 0.234 nan 8.270 nan 0.000 0.456 69 S N 1.415 116.948 115.700 -0.277 0.000 2.562 69 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 69 S C -1.326 173.117 174.600 -0.262 0.000 1.281 69 S CA -0.227 57.914 58.200 -0.098 0.000 1.045 69 S CB 0.323 63.562 63.200 0.065 0.000 0.962 69 S HN 0.398 nan 8.310 nan 0.000 0.503 70 Y N 0.607 121.009 120.300 0.170 0.000 2.477 70 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 70 Y C -0.393 175.603 175.900 0.161 0.000 0.981 70 Y CA -1.081 57.129 58.100 0.184 0.000 1.033 70 Y CB 1.062 39.712 38.460 0.316 0.000 1.245 70 Y HN 0.419 nan 8.280 nan 0.000 0.455 71 L N 4.680 126.051 121.223 0.247 0.000 2.369 71 L HA 0.318 4.658 4.340 -0.000 0.000 0.279 71 L C -0.871 176.021 176.870 0.037 0.000 1.108 71 L CA -0.089 54.830 54.840 0.131 0.000 0.852 71 L CB -0.238 41.874 42.059 0.089 0.000 1.169 71 L HN 0.353 nan 8.230 nan 0.000 0.452 72 I N 4.820 125.353 120.570 -0.062 0.000 2.385 72 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 72 I C 0.462 176.340 176.117 -0.399 0.000 0.988 72 I CA -0.641 60.457 61.300 -0.337 0.000 1.265 72 I CB 1.004 38.636 38.000 -0.614 0.000 1.388 72 I HN 0.663 nan 8.210 nan 0.000 0.480 73 A N 6.885 129.481 122.820 -0.373 0.000 2.273 73 A HA 0.496 4.816 4.320 -0.000 0.000 0.320 73 A C -1.027 176.379 177.584 -0.297 0.000 1.358 73 A CA -0.435 51.439 52.037 -0.271 0.000 0.910 73 A CB -0.212 18.690 19.000 -0.162 0.000 1.159 73 A HN 0.527 nan 8.150 nan 0.000 0.526 74 Y N 2.687 122.965 120.300 -0.036 0.000 2.632 74 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 74 Y C 0.935 176.862 175.900 0.046 0.000 1.237 74 Y CA 0.136 58.249 58.100 0.022 0.000 1.595 74 Y CB -0.054 38.441 38.460 0.058 0.000 1.508 74 Y HN 0.598 nan 8.280 nan 0.000 0.480 75 R N 1.187 121.760 120.500 0.122 0.000 2.410 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.288 75 R C -0.750 175.641 176.300 0.152 0.000 1.051 75 R CA -0.727 55.449 56.100 0.127 0.000 1.021 75 R CB 0.731 31.062 30.300 0.052 0.000 1.032 75 R HN 0.359 nan 8.270 nan 0.000 0.481 76 D N 1.131 121.633 120.400 0.169 0.000 2.175 76 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 76 D C -0.403 175.898 176.300 0.002 0.000 1.047 76 D CA -0.425 53.637 54.000 0.102 0.000 0.883 76 D CB 1.329 42.239 40.800 0.183 0.000 1.180 76 D HN 0.445 nan 8.370 nan 0.000 0.438 77 c N 2.251 120.804 118.600 -0.079 0.000 2.415 77 c HA 0.531 5.101 4.570 -0.000 0.000 0.369 77 c C 0.619 174.630 174.090 -0.132 0.000 1.279 77 c CA -0.772 55.496 56.329 -0.102 0.000 1.886 77 c CB -0.827 41.626 42.510 -0.096 0.000 2.468 77 c HN 0.533 nan 8.230 nan 0.000 0.553 78 c N 1.092 119.631 118.600 -0.101 0.000 2.973 78 c HA 0.909 5.479 4.570 -0.000 0.000 0.329 78 c C 1.219 175.293 174.090 -0.026 0.000 1.327 78 c CA 0.443 56.738 56.329 -0.057 0.000 1.632 78 c CB 0.815 43.304 42.510 -0.035 0.000 2.098 78 c HN 1.231 nan 8.230 nan 0.000 0.469 79 G N -0.167 108.652 108.800 0.032 0.000 2.143 79 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 79 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 79 G C -0.644 174.392 174.900 0.226 0.000 0.991 79 G CA 0.513 45.666 45.100 0.088 0.000 0.689 79 G HN 0.642 nan 8.290 nan 0.000 0.522 80 Y N -0.449 119.802 120.300 -0.083 0.000 2.553 80 Y HA 0.621 5.171 4.550 -0.000 0.000 0.347 80 Y C 0.303 176.219 175.900 0.028 0.000 1.019 80 Y CA -2.061 55.980 58.100 -0.097 0.000 1.032 80 Y CB 1.348 39.590 38.460 -0.364 0.000 1.284 80 Y HN 0.105 nan 8.280 nan 0.000 0.466 81 N N 0.633 119.421 118.700 0.147 0.000 2.374 81 N HA -0.032 4.708 4.740 -0.000 0.000 0.241 81 N C -0.461 175.210 175.510 0.268 0.000 1.262 81 N CA 0.189 53.330 53.050 0.151 0.000 0.880 81 N CB 0.799 39.328 38.487 0.069 0.000 1.105 81 N HN 0.571 nan 8.380 nan 0.000 0.438 82 V N 2.688 122.718 119.914 0.194 0.000 2.625 82 V HA -0.115 4.005 4.120 -0.000 0.000 0.305 82 V C 1.777 177.909 176.094 0.064 0.000 1.055 82 V CA 1.163 63.557 62.300 0.157 0.000 1.209 82 V CB 0.073 32.012 31.823 0.194 0.000 0.877 82 V HN 0.893 nan 8.190 nan 0.000 0.489 83 S N 4.700 120.273 115.700 -0.213 0.000 2.400 83 S HA -0.022 4.448 4.470 -0.000 0.000 0.232 83 S C 1.720 176.304 174.600 -0.027 0.000 1.025 83 S CA 1.360 59.447 58.200 -0.189 0.000 0.993 83 S CB -0.717 62.177 63.200 -0.511 0.000 0.808 83 S HN 2.635 nan 8.310 nan 0.000 0.478 84 G N 1.037 109.824 108.800 -0.023 0.000 2.168 84 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.263 84 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.263 84 G C 0.080 174.978 174.900 -0.004 0.000 0.977 84 G CA 0.370 45.472 45.100 0.004 0.000 0.659 84 G HN 0.699 nan 8.290 nan 0.000 0.533 85 R N -1.417 119.070 120.500 -0.023 0.000 2.562 85 R HA 0.557 4.896 4.340 -0.000 0.000 0.298 85 R C 0.765 177.052 176.300 -0.021 0.000 0.961 85 R CA -0.274 55.818 56.100 -0.014 0.000 0.881 85 R CB 1.325 31.619 30.300 -0.010 0.000 1.159 85 R HN 0.648 nan 8.270 nan 0.000 0.450 86 c N 1.901 120.497 118.600 -0.008 0.000 3.896 86 c HA -0.073 4.497 4.570 -0.000 0.000 0.300 86 c C -1.860 172.222 174.090 -0.013 0.000 1.322 86 c CA -0.798 55.526 56.329 -0.008 0.000 2.130 86 c CB -2.383 40.117 42.510 -0.016 0.000 1.363 86 c HN 0.654 nan 8.230 nan 0.000 0.642 87 P HA 0.473 nan 4.420 nan 0.000 0.276 87 P C -0.130 177.171 177.300 0.002 0.000 1.230 87 P CA 0.321 63.420 63.100 -0.003 0.000 0.776 87 P CB 0.878 32.577 31.700 -0.000 0.000 0.888 88 c N 3.171 121.764 118.600 -0.011 0.000 2.994 88 c HA 0.690 5.260 4.570 -0.000 0.000 0.305 88 c C -0.649 173.425 174.090 -0.027 0.000 1.251 88 c CA -0.444 55.888 56.329 0.006 0.000 1.478 88 c CB 1.578 44.102 42.510 0.022 0.000 1.922 88 c HN 0.582 nan 8.230 nan 0.000 0.472 89 L N 3.577 124.791 121.223 -0.015 0.000 2.476 89 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 89 L C -1.399 175.443 176.870 -0.048 0.000 0.965 89 L CA 0.074 54.880 54.840 -0.057 0.000 0.845 89 L CB 1.107 43.132 42.059 -0.058 0.000 1.259 89 L HN 0.748 nan 8.230 nan 0.000 0.403 90 N N 1.983 120.611 118.700 -0.120 0.000 2.262 90 N HA 0.680 5.420 4.740 -0.000 0.000 0.295 90 N C -0.593 174.784 175.510 -0.221 0.000 1.161 90 N CA -0.008 52.936 53.050 -0.177 0.000 0.767 90 N CB 2.383 40.673 38.487 -0.328 0.000 1.499 90 N HN 0.622 nan 8.380 nan 0.000 0.476 91 T N -2.643 111.785 114.554 -0.210 0.000 3.571 91 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 91 T C -0.420 174.174 174.700 -0.177 0.000 0.994 91 T CA -0.527 61.474 62.100 -0.165 0.000 0.996 91 T CB -0.007 68.803 68.868 -0.097 0.000 1.185 91 T HN 0.139 nan 8.240 nan 0.000 0.482 92 E N 1.910 121.942 120.200 -0.279 0.000 2.341 92 E HA 0.361 4.711 4.350 -0.000 0.000 0.256 92 E C 1.419 177.927 176.600 -0.155 0.000 1.125 92 E CA 0.956 57.211 56.400 -0.243 0.000 0.939 92 E CB 0.259 29.721 29.700 -0.396 0.000 0.991 92 E HN 0.821 nan 8.360 nan 0.000 0.458 93 G N 3.295 112.014 108.800 -0.135 0.000 2.148 93 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 93 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 93 G C 0.269 175.071 174.900 -0.164 0.000 0.981 93 G CA 0.210 45.207 45.100 -0.172 0.000 0.670 93 G HN 0.489 nan 8.290 nan 0.000 0.528 94 E N 0.548 120.690 120.200 -0.096 0.000 2.290 94 E HA 0.447 4.797 4.350 -0.000 0.000 0.277 94 E C 0.565 177.142 176.600 -0.039 0.000 1.035 94 E CA -0.138 56.240 56.400 -0.037 0.000 0.873 94 E CB 0.271 29.944 29.700 -0.045 0.000 1.029 94 E HN 0.463 nan 8.360 nan 0.000 0.419 95 L N 5.384 126.609 121.223 0.002 0.000 2.334 95 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 95 L C -1.988 174.838 176.870 -0.074 0.000 1.018 95 L CA -2.277 52.532 54.840 -0.052 0.000 0.811 95 L CB 1.236 43.265 42.059 -0.049 0.000 1.271 95 L HN 0.383 nan 8.230 nan 0.000 0.443 96 P HA -0.036 nan 4.420 nan 0.000 0.280 96 P C 0.686 177.906 177.300 -0.134 0.000 1.278 96 P CA -0.336 62.706 63.100 -0.097 0.000 0.787 96 P CB 0.687 32.406 31.700 0.032 0.000 1.163 97 V N 0.282 120.221 119.914 0.042 0.000 2.667 97 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 97 V C 1.697 177.858 176.094 0.112 0.000 1.065 97 V CA 1.471 63.821 62.300 0.083 0.000 1.083 97 V CB -1.563 30.321 31.823 0.102 0.000 0.692 97 V HN 0.542 nan 8.190 nan 0.000 0.468 98 Y N 0.252 120.591 120.300 0.064 0.000 2.632 98 Y HA 0.264 4.814 4.550 -0.000 0.000 0.301 98 Y C 1.241 177.188 175.900 0.079 0.000 1.172 98 Y CA -0.021 58.115 58.100 0.060 0.000 1.328 98 Y CB -0.286 38.200 38.460 0.044 0.000 1.016 98 Y HN 0.079 nan 8.280 nan 0.000 0.529 99 R N 1.496 121.852 120.500 -0.240 0.000 2.681 99 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 99 R C -2.397 173.912 176.300 0.016 0.000 1.563 99 R CA -1.695 54.337 56.100 -0.114 0.000 1.673 99 R CB 0.488 30.687 30.300 -0.170 0.000 1.258 99 R HN 0.185 nan 8.270 nan 0.000 0.650 100 P HA -0.190 nan 4.420 nan 0.000 0.219 100 P C 1.120 178.536 177.300 0.193 0.000 1.146 100 P CA 1.152 64.380 63.100 0.214 0.000 0.808 100 P CB 0.346 32.212 31.700 0.277 0.000 0.779 101 E N -0.255 119.902 120.200 -0.072 0.000 2.153 101 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 101 E C 0.903 177.252 176.600 -0.418 0.000 0.988 101 E CA 1.252 57.424 56.400 -0.380 0.000 0.811 101 E CB -1.028 28.279 29.700 -0.656 0.000 0.746 101 E HN 0.301 nan 8.360 nan 0.000 0.466 102 F N 0.818 120.776 119.950 0.013 0.000 2.661 102 F HA 0.435 4.962 4.527 -0.000 0.000 0.306 102 F C 0.745 176.578 175.800 0.055 0.000 1.094 102 F CA -0.494 57.515 58.000 0.015 0.000 1.254 102 F CB 0.555 39.544 39.000 -0.019 0.000 1.040 102 F HN -0.052 nan 8.300 nan 0.000 0.562 103 A N 1.307 124.290 122.820 0.273 0.000 2.269 103 A HA 0.392 4.712 4.320 -0.000 0.000 0.302 103 A C 0.845 178.613 177.584 0.307 0.000 1.266 103 A CA -0.392 51.786 52.037 0.235 0.000 0.894 103 A CB -0.074 19.034 19.000 0.181 0.000 1.147 103 A HN 0.315 nan 8.150 nan 0.000 0.537 104 N N 1.349 120.139 118.700 0.150 0.000 2.230 104 N HA -0.026 4.714 4.740 -0.000 0.000 0.202 104 N C -0.235 175.275 175.510 -0.001 0.000 1.119 104 N CA 0.156 53.278 53.050 0.121 0.000 0.851 104 N CB 0.379 38.864 38.487 -0.004 0.000 0.990 104 N HN 0.543 nan 8.380 nan 0.000 0.497 105 D N 0.449 120.828 120.400 -0.035 0.000 2.323 105 D HA 0.106 4.746 4.640 -0.000 0.000 0.209 105 D C 0.468 176.653 176.300 -0.191 0.000 0.973 105 D CA 0.115 54.050 54.000 -0.108 0.000 0.874 105 D CB 0.839 41.591 40.800 -0.081 0.000 0.930 105 D HN 0.369 nan 8.370 nan 0.000 0.521 106 I N 2.123 122.527 120.570 -0.275 0.000 2.588 106 I HA -0.058 4.112 4.170 -0.000 0.000 0.283 106 I C 0.617 176.333 176.117 -0.668 0.000 1.119 106 I CA -0.326 60.631 61.300 -0.571 0.000 1.419 106 I CB 1.042 38.435 38.000 -1.013 0.000 1.394 106 I HN -0.242 nan 8.210 nan 0.000 0.562 107 I N 6.227 126.487 120.570 -0.516 0.000 2.505 107 I HA -0.079 4.091 4.170 -0.000 0.000 0.287 107 I C -0.273 175.586 176.117 -0.430 0.000 1.104 107 I CA 0.146 61.232 61.300 -0.356 0.000 1.387 107 I CB -0.278 37.581 38.000 -0.234 0.000 1.404 107 I HN 0.607 nan 8.210 nan 0.000 0.528 108 W N 6.074 127.376 121.300 0.002 0.000 1.828 108 W HA 0.263 4.923 4.660 -0.000 0.000 0.369 108 W C 0.678 177.177 176.519 -0.032 0.000 0.764 108 W CA -0.516 56.844 57.345 0.026 0.000 1.660 108 W CB 0.746 30.277 29.460 0.118 0.000 1.843 108 W HN 0.556 nan 8.180 nan 0.000 0.286 109 c N 0.602 119.163 118.600 -0.064 0.000 3.491 109 c HA 0.226 4.796 4.570 -0.000 0.000 0.298 109 c C 0.791 174.835 174.090 -0.076 0.000 1.424 109 c CA -0.617 55.661 56.329 -0.085 0.000 1.772 109 c CB -1.195 41.221 42.510 -0.156 0.000 2.447 109 c HN 0.230 nan 8.230 nan 0.000 0.670 110 F N 1.335 121.389 119.950 0.172 0.000 2.629 110 F HA 0.370 4.897 4.527 -0.000 0.000 0.369 110 F C 1.636 177.498 175.800 0.104 0.000 1.125 110 F CA 1.856 59.937 58.000 0.134 0.000 1.330 110 F CB -0.164 38.939 39.000 0.171 0.000 1.071 110 F HN 0.404 nan 8.300 nan 0.000 0.595 111 G N 0.844 109.796 108.800 0.253 0.000 2.162 111 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.260 111 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.260 111 G C 0.270 175.228 174.900 0.097 0.000 0.976 111 G CA -0.194 44.996 45.100 0.150 0.000 0.655 111 G HN 1.130 nan 8.290 nan 0.000 0.533 112 A N -0.044 122.826 122.820 0.084 0.000 2.445 112 A HA 0.582 4.902 4.320 -0.000 0.000 0.242 112 A C 0.603 178.207 177.584 0.033 0.000 1.075 112 A CA 0.361 52.424 52.037 0.043 0.000 0.777 112 A CB 0.241 19.253 19.000 0.020 0.000 1.013 112 A HN 0.555 nan 8.150 nan 0.000 0.493 113 E N 1.166 121.377 120.200 0.018 0.000 2.481 113 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 113 E C 0.033 176.642 176.600 0.015 0.000 0.992 113 E CA 1.078 57.486 56.400 0.014 0.000 0.938 113 E CB 0.071 29.773 29.700 0.003 0.000 0.933 113 E HN 0.576 nan 8.360 nan 0.000 0.453 114 D N 2.099 122.509 120.400 0.018 0.000 3.076 114 D HA -0.199 4.441 4.640 -0.000 0.000 0.218 114 D C -0.619 175.695 176.300 0.022 0.000 1.156 114 D CA 1.209 55.220 54.000 0.018 0.000 0.921 114 D CB -0.894 39.915 40.800 0.014 0.000 1.113 114 D HN 0.673 nan 8.370 nan 0.000 0.418 115 D N -2.550 117.868 120.400 0.029 0.000 3.059 115 D HA -0.196 4.444 4.640 -0.000 0.000 0.220 115 D C 0.484 176.794 176.300 0.017 0.000 1.169 115 D CA 1.253 55.273 54.000 0.034 0.000 0.902 115 D CB -1.588 39.233 40.800 0.036 0.000 1.116 115 D HN 0.726 nan 8.370 nan 0.000 0.417 116 A N 0.185 123.011 122.820 0.010 0.000 2.561 116 A HA 0.177 4.497 4.320 -0.000 0.000 0.251 116 A C 1.349 178.920 177.584 -0.022 0.000 1.062 116 A CA 0.701 52.738 52.037 0.001 0.000 0.761 116 A CB 0.191 19.192 19.000 0.001 0.000 0.986 116 A HN 0.191 nan 8.150 nan 0.000 0.510 117 M N 2.208 121.790 119.600 -0.030 0.000 2.340 117 M HA 0.079 4.559 4.480 -0.000 0.000 0.345 117 M C 0.554 176.826 176.300 -0.047 0.000 1.008 117 M CA 0.358 55.611 55.300 -0.078 0.000 0.987 117 M CB -0.442 32.098 32.600 -0.100 0.000 1.598 117 M HN 0.805 nan 8.290 nan 0.000 0.569 118 T N -1.488 113.067 114.554 0.001 0.000 2.882 118 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 118 T C -0.648 174.097 174.700 0.075 0.000 0.992 118 T CA -0.481 61.646 62.100 0.045 0.000 1.076 118 T CB 1.668 70.570 68.868 0.057 0.000 0.961 118 T HN 0.175 nan 8.240 nan 0.000 0.490 119 Y N 2.195 122.503 120.300 0.013 0.000 2.436 119 Y HA 0.260 4.810 4.550 -0.000 0.000 0.343 119 Y C 1.108 177.070 175.900 0.103 0.000 1.008 119 Y CA -0.343 57.774 58.100 0.029 0.000 1.241 119 Y CB 0.509 38.961 38.460 -0.014 0.000 1.153 119 Y HN 0.981 nan 8.280 nan 0.000 0.521 120 H N 4.430 123.109 119.070 -0.652 0.000 2.406 120 H HA 0.234 4.790 4.556 -0.000 0.000 0.304 120 H C -0.157 174.773 175.328 -0.663 0.000 1.042 120 H CA 0.967 56.740 56.048 -0.459 0.000 1.360 120 H CB 0.448 30.070 29.762 -0.232 0.000 1.448 120 H HN 0.692 nan 8.280 nan 0.000 0.553 121 c N -1.837 116.152 118.600 -1.019 0.000 3.224 121 c HA 0.585 5.155 4.570 -0.000 0.000 0.348 121 c C -0.797 173.134 174.090 -0.265 0.000 1.242 121 c CA -0.860 55.155 56.329 -0.523 0.000 1.180 121 c CB 1.075 43.393 42.510 -0.320 0.000 1.458 121 c HN 0.347 nan 8.230 nan 0.000 0.485 122 T N 2.258 116.833 114.554 0.035 0.000 2.855 122 T HA 0.691 5.041 4.350 -0.000 0.000 0.281 122 T C 0.079 174.832 174.700 0.088 0.000 1.007 122 T CA -0.300 61.888 62.100 0.145 0.000 1.009 122 T CB 1.066 70.105 68.868 0.285 0.000 0.983 122 T HN 0.981 nan 8.240 nan 0.000 0.455 123 I N -0.609 120.015 120.570 0.091 0.000 2.577 123 I HA 0.691 4.861 4.170 -0.000 0.000 0.305 123 I C -0.010 176.153 176.117 0.076 0.000 0.986 123 I CA -0.584 60.753 61.300 0.062 0.000 1.189 123 I CB 1.723 39.732 38.000 0.015 0.000 1.355 123 I HN 0.379 nan 8.210 nan 0.000 0.476 124 S N 4.593 120.327 115.700 0.056 0.000 2.257 124 S HA 0.362 4.832 4.470 -0.000 0.000 0.191 124 S C -2.408 172.112 174.600 -0.134 0.000 1.386 124 S CA -0.978 57.205 58.200 -0.029 0.000 1.233 124 S CB -0.239 63.064 63.200 0.172 0.000 1.138 124 S HN 0.578 nan 8.310 nan 0.000 0.483 125 P HA 0.319 nan 4.420 nan 0.000 0.284 125 P C -0.274 176.929 177.300 -0.162 0.000 1.253 125 P CA -0.503 62.521 63.100 -0.127 0.000 0.800 125 P CB 0.703 32.352 31.700 -0.086 0.000 0.961 126 I N 2.647 123.141 120.570 -0.127 0.000 2.618 126 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 126 I C 1.555 177.653 176.117 -0.031 0.000 1.146 126 I CA -0.102 61.159 61.300 -0.066 0.000 1.425 126 I CB 0.529 38.498 38.000 -0.052 0.000 1.383 126 I HN 0.187 nan 8.210 nan 0.000 0.562 127 V N 2.291 122.199 119.914 -0.009 0.000 3.319 127 V HA 0.713 4.833 4.120 -0.000 0.000 0.317 127 V C 0.645 176.760 176.094 0.035 0.000 1.411 127 V CA 0.431 62.729 62.300 -0.004 0.000 1.112 127 V CB -0.654 31.149 31.823 -0.034 0.000 1.031 127 V HN 1.130 nan 8.190 nan 0.000 0.448 128 G N 1.075 109.928 108.800 0.090 0.000 2.295 128 G HA2 0.210 4.170 3.960 -0.000 0.000 0.155 128 G HA3 0.210 4.170 3.960 -0.000 0.000 0.155 128 G C -1.079 173.936 174.900 0.191 0.000 1.307 128 G CA -0.265 44.907 45.100 0.119 0.000 1.140 128 G HN 0.917 nan 8.290 nan 0.000 0.470 129 K N -0.953 119.512 120.400 0.107 0.000 2.571 129 K HA 0.812 5.132 4.320 -0.000 0.000 0.252 129 K C -0.357 176.254 176.600 0.018 0.000 0.956 129 K CA -0.232 56.081 56.287 0.044 0.000 0.822 129 K CB 1.935 34.396 32.500 -0.064 0.000 1.286 129 K HN 1.523 nan 8.250 nan 0.000 0.439 130 A N 1.713 124.547 122.820 0.023 0.000 2.352 130 A HA 0.957 5.277 4.320 -0.000 0.000 0.299 130 A C -0.503 177.076 177.584 -0.009 0.000 1.160 130 A CA -0.547 51.503 52.037 0.023 0.000 0.933 130 A CB 1.407 20.443 19.000 0.060 0.000 1.387 130 A HN 0.784 nan 8.150 nan 0.000 0.487 131 S N 0.000 115.701 115.700 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 63.182 63.200 -0.031 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517