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 2nm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 0.731 120.544 119.800 0.021 0.000 2.188 2 Q HA 0.279 4.620 4.340 0.000 0.000 0.212 2 Q C -0.647 175.372 176.000 0.032 0.000 0.846 2 Q CA 0.063 55.881 55.803 0.024 0.000 0.989 2 Q CB 0.597 29.348 28.738 0.021 0.000 1.114 2 Q HN 0.490 nan 8.270 nan 0.000 0.488 3 D N 0.443 120.862 120.400 0.033 0.000 2.329 3 D HA 0.371 5.011 4.640 0.000 0.000 0.246 3 D C 0.385 176.714 176.300 0.049 0.000 1.111 3 D CA 0.098 54.122 54.000 0.041 0.000 0.941 3 D CB 1.360 42.180 40.800 0.033 0.000 1.169 3 D HN 0.139 nan 8.370 nan 0.000 0.441 4 T N -2.712 111.881 114.554 0.066 0.000 2.821 4 T HA 0.680 5.030 4.350 0.000 0.000 0.306 4 T C -0.968 173.777 174.700 0.075 0.000 1.313 4 T CA -0.882 61.266 62.100 0.079 0.000 1.012 4 T CB 0.755 69.693 68.868 0.116 0.000 1.298 4 T HN 0.277 nan 8.240 nan 0.000 0.502 5 I N 2.828 123.428 120.570 0.050 0.000 2.447 5 I HA 0.605 4.775 4.170 0.000 0.000 0.287 5 I C -0.928 175.180 176.117 -0.015 0.000 1.023 5 I CA -1.046 60.231 61.300 -0.037 0.000 1.083 5 I CB 1.539 39.528 38.000 -0.019 0.000 1.245 5 I HN 0.773 nan 8.210 nan 0.000 0.434 6 F N 6.059 126.009 119.950 -0.001 0.000 2.618 6 F HA 0.926 5.453 4.527 0.000 0.000 0.332 6 F C -1.590 174.165 175.800 -0.076 0.000 1.061 6 F CA -1.599 56.384 58.000 -0.028 0.000 0.974 6 F CB 1.155 40.138 39.000 -0.028 0.000 1.310 6 F HN 0.127 nan 8.300 nan 0.000 0.491 7 L N 2.239 123.632 121.223 0.283 0.000 2.580 7 L HA 0.471 4.811 4.340 0.000 0.000 0.266 7 L C -0.944 176.052 176.870 0.211 0.000 0.955 7 L CA -0.405 54.541 54.840 0.177 0.000 0.886 7 L CB 2.264 44.385 42.059 0.103 0.000 1.263 7 L HN 0.685 nan 8.230 nan 0.000 0.406 8 K N 1.151 121.663 120.400 0.186 0.000 2.340 8 K HA 0.792 5.112 4.320 0.000 0.000 0.244 8 K C 0.751 177.384 176.600 0.055 0.000 0.973 8 K CA -0.534 55.808 56.287 0.091 0.000 0.828 8 K CB 1.968 34.474 32.500 0.011 0.000 1.226 8 K HN 0.665 nan 8.250 nan 0.000 0.437 9 G N 1.380 110.201 108.800 0.034 0.000 2.168 9 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 9 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 9 G C 0.059 174.953 174.900 -0.011 0.000 0.997 9 G CA 0.082 45.187 45.100 0.008 0.000 0.708 9 G HN 0.503 nan 8.290 nan 0.000 0.520 10 M N 0.628 120.240 119.600 0.019 0.000 2.474 10 M HA 0.138 4.618 4.480 0.000 0.000 0.352 10 M C 0.876 176.978 176.300 -0.330 0.000 1.690 10 M CA 0.777 56.009 55.300 -0.113 0.000 1.112 10 M CB 0.141 32.791 32.600 0.084 0.000 2.062 10 M HN 0.252 nan 8.290 nan 0.000 0.461 11 R N 3.741 123.978 120.500 -0.439 0.000 2.229 11 R HA 0.608 4.949 4.340 0.000 0.000 0.328 11 R C -1.391 174.607 176.300 -0.503 0.000 1.009 11 R CA -0.186 55.738 56.100 -0.294 0.000 0.864 11 R CB 0.810 31.042 30.300 -0.114 0.000 1.085 11 R HN 0.376 nan 8.270 nan 0.000 0.453 12 F N 1.353 121.393 119.950 0.150 0.000 2.565 12 F HA 0.229 4.756 4.527 0.000 0.000 0.313 12 F C -0.552 175.362 175.800 0.188 0.000 1.091 12 F CA -1.159 56.923 58.000 0.138 0.000 0.915 12 F CB 1.347 40.380 39.000 0.055 0.000 1.208 12 F HN 0.394 nan 8.300 nan 0.000 0.453 13 Y N 2.379 122.812 120.300 0.221 0.000 2.751 13 Y HA 0.616 5.166 4.550 0.000 0.000 0.333 13 Y C 0.215 176.080 175.900 -0.059 0.000 1.122 13 Y CA -0.764 57.386 58.100 0.084 0.000 1.367 13 Y CB 0.214 38.681 38.460 0.012 0.000 1.242 13 Y HN 0.624 nan 8.280 nan 0.000 0.505 14 G N 2.526 111.229 108.800 -0.162 0.000 2.434 14 G HA2 0.232 4.192 3.960 0.000 0.000 0.330 14 G HA3 0.232 4.192 3.960 0.000 0.000 0.330 14 G C -1.170 173.320 174.900 -0.684 0.000 1.155 14 G CA -0.573 44.204 45.100 -0.539 0.000 0.917 14 G HN 0.591 nan 8.290 nan 0.000 0.493 15 Y N 1.258 121.208 120.300 -0.584 0.000 2.811 15 Y HA 0.215 4.765 4.550 0.000 0.000 0.330 15 Y C 1.275 177.021 175.900 -0.257 0.000 1.081 15 Y CA -0.653 57.292 58.100 -0.258 0.000 1.408 15 Y CB -0.536 37.854 38.460 -0.116 0.000 1.235 15 Y HN 0.395 nan 8.280 nan 0.000 0.529 16 H N -0.002 119.113 119.070 0.075 0.000 2.408 16 H HA 0.642 5.198 4.556 0.000 0.000 0.352 16 H C 0.864 176.345 175.328 0.255 0.000 1.607 16 H CA 0.304 56.412 56.048 0.101 0.000 1.445 16 H CB 0.670 30.375 29.762 -0.095 0.000 1.664 16 H HN 0.359 nan 8.280 nan 0.000 0.605 17 G N -1.863 107.136 108.800 0.331 0.000 2.627 17 G HA2 0.131 4.091 3.960 0.000 0.000 0.680 17 G HA3 0.131 4.091 3.960 0.000 0.000 0.680 17 G C 0.476 175.449 174.900 0.122 0.000 1.341 17 G CA 0.149 45.377 45.100 0.213 0.000 0.835 17 G HN 0.690 nan 8.290 nan 0.000 0.643 18 A N 1.157 124.027 122.820 0.084 0.000 1.877 18 A HA 0.356 4.677 4.320 0.000 0.000 0.216 18 A C 1.735 179.345 177.584 0.043 0.000 1.186 18 A CA 2.148 54.216 52.037 0.051 0.000 0.620 18 A CB -0.377 18.644 19.000 0.036 0.000 0.822 18 A HN 2.100 nan 8.150 nan 0.000 0.443 19 L N 0.190 121.439 121.223 0.044 0.000 2.473 19 L HA 0.170 4.510 4.340 0.000 0.000 0.268 19 L C 1.789 178.686 176.870 0.045 0.000 1.215 19 L CA 0.983 55.845 54.840 0.037 0.000 0.823 19 L CB 0.603 42.681 42.059 0.031 0.000 1.099 19 L HN 0.354 nan 8.230 nan 0.000 0.483 20 S N 2.038 117.760 115.700 0.037 0.000 2.414 20 S HA -0.026 4.444 4.470 0.000 0.000 0.227 20 S C 1.697 176.328 174.600 0.051 0.000 1.022 20 S CA 0.439 58.662 58.200 0.039 0.000 0.958 20 S CB -0.715 62.501 63.200 0.027 0.000 0.797 20 S HN 0.826 nan 8.310 nan 0.000 0.493 21 A N 1.926 124.775 122.820 0.048 0.000 1.930 21 A HA -0.026 4.294 4.320 0.000 0.000 0.217 21 A C 2.120 179.752 177.584 0.080 0.000 1.175 21 A CA 1.294 53.366 52.037 0.057 0.000 0.627 21 A CB -0.628 18.398 19.000 0.043 0.000 0.815 21 A HN 0.669 nan 8.150 nan 0.000 0.443 22 E N 0.634 120.879 120.200 0.075 0.000 2.012 22 E HA -0.248 4.102 4.350 0.000 0.000 0.197 22 E C 1.516 178.206 176.600 0.150 0.000 1.007 22 E CA 1.649 58.102 56.400 0.087 0.000 0.816 22 E CB -0.438 29.313 29.700 0.085 0.000 0.762 22 E HN 0.868 nan 8.360 nan 0.000 0.451 23 N N 0.805 119.600 118.700 0.159 0.000 2.635 23 N HA -0.156 4.584 4.740 0.000 0.000 0.191 23 N C 1.447 177.094 175.510 0.228 0.000 1.155 23 N CA 0.808 53.986 53.050 0.213 0.000 0.927 23 N CB -0.029 38.529 38.487 0.119 0.000 0.976 23 N HN 0.268 nan 8.380 nan 0.000 0.448 24 E N 0.351 120.665 120.200 0.190 0.000 2.216 24 E HA 0.119 4.469 4.350 0.000 0.000 0.192 24 E C 1.347 178.089 176.600 0.236 0.000 0.973 24 E CA 0.456 56.942 56.400 0.143 0.000 0.851 24 E CB 0.244 29.997 29.700 0.088 0.000 0.804 24 E HN 0.391 nan 8.360 nan 0.000 0.477 25 I N -0.330 120.411 120.570 0.285 0.000 4.244 25 I HA 0.235 4.405 4.170 0.000 0.000 0.318 25 I C 0.896 177.189 176.117 0.293 0.000 1.282 25 I CA 0.364 61.843 61.300 0.299 0.000 1.276 25 I CB 0.978 39.072 38.000 0.156 0.000 1.183 25 I HN 0.239 nan 8.210 nan 0.000 0.431 26 G N 2.322 111.184 108.800 0.103 0.000 2.888 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.441 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.441 26 G C -0.549 174.019 174.900 -0.554 0.000 1.461 26 G CA 0.200 45.018 45.100 -0.470 0.000 0.897 26 G HN 0.566 nan 8.290 nan 0.000 0.547 27 Q N -1.908 117.390 119.800 -0.837 0.000 2.832 27 Q HA 0.719 5.059 4.340 0.000 0.000 0.322 27 Q C -0.737 174.905 176.000 -0.597 0.000 0.842 27 Q CA -1.242 54.147 55.803 -0.690 0.000 0.780 27 Q CB 0.724 29.252 28.738 -0.351 0.000 1.411 27 Q HN 0.890 nan 8.270 nan 0.000 0.490 28 I N 1.438 121.815 120.570 -0.321 0.000 2.428 28 I HA 0.382 4.552 4.170 0.000 0.000 0.289 28 I C -0.693 175.393 176.117 -0.052 0.000 1.019 28 I CA -0.209 61.052 61.300 -0.065 0.000 1.351 28 I CB -0.031 37.954 38.000 -0.025 0.000 1.412 28 I HN 0.527 nan 8.210 nan 0.000 0.513 29 F N 4.832 124.784 119.950 0.003 0.000 2.482 29 F HA 0.412 4.939 4.527 0.000 0.000 0.331 29 F C 0.562 176.413 175.800 0.085 0.000 1.115 29 F CA -0.846 57.192 58.000 0.064 0.000 0.955 29 F CB 1.429 40.511 39.000 0.136 0.000 1.136 29 F HN 0.216 nan 8.300 nan 0.000 0.452 30 K N 3.647 124.152 120.400 0.175 0.000 2.357 30 K HA 0.447 4.767 4.320 0.000 0.000 0.251 30 K C -1.012 175.674 176.600 0.143 0.000 1.069 30 K CA -0.446 55.913 56.287 0.119 0.000 0.994 30 K CB 1.337 33.861 32.500 0.040 0.000 1.411 30 K HN 0.343 nan 8.250 nan 0.000 0.450 31 V N 2.630 122.669 119.914 0.209 0.000 2.530 31 V HA 0.094 4.214 4.120 0.000 0.000 0.282 31 V C 0.120 176.302 176.094 0.146 0.000 1.048 31 V CA -0.246 62.175 62.300 0.201 0.000 0.997 31 V CB 0.954 32.958 31.823 0.302 0.000 0.987 31 V HN 0.585 nan 8.190 nan 0.000 0.477 32 D N 3.355 123.820 120.400 0.108 0.000 2.462 32 D HA 0.389 5.029 4.640 0.000 0.000 0.245 32 D C -0.489 175.865 176.300 0.090 0.000 1.122 32 D CA -0.072 53.983 54.000 0.091 0.000 0.864 32 D CB 2.139 42.971 40.800 0.054 0.000 1.098 32 D HN 0.485 nan 8.370 nan 0.000 0.541 33 V N 0.481 120.461 119.914 0.109 0.000 2.370 33 V HA 0.690 4.810 4.120 0.000 0.000 0.283 33 V C -0.103 176.051 176.094 0.100 0.000 1.023 33 V CA -0.365 61.987 62.300 0.087 0.000 0.857 33 V CB 1.447 33.315 31.823 0.075 0.000 0.985 33 V HN 0.330 nan 8.190 nan 0.000 0.443 34 T N 7.198 121.802 114.554 0.082 0.000 2.786 34 T HA 0.693 5.043 4.350 0.000 0.000 0.283 34 T C -0.352 174.382 174.700 0.058 0.000 0.992 34 T CA -0.317 61.843 62.100 0.100 0.000 0.954 34 T CB 1.161 70.087 68.868 0.097 0.000 0.934 34 T HN 0.673 nan 8.240 nan 0.000 0.440 35 L N 2.723 123.973 121.223 0.046 0.000 2.317 35 L HA 0.563 4.903 4.340 0.000 0.000 0.281 35 L C 0.357 177.243 176.870 0.027 0.000 1.024 35 L CA -0.932 53.917 54.840 0.015 0.000 0.810 35 L CB 1.609 43.651 42.059 -0.028 0.000 1.240 35 L HN 0.386 nan 8.230 nan 0.000 0.427 36 K N 3.010 123.424 120.400 0.024 0.000 2.281 36 K HA 0.632 4.952 4.320 0.000 0.000 0.272 36 K C -1.475 175.138 176.600 0.022 0.000 1.048 36 K CA -0.349 55.955 56.287 0.028 0.000 0.898 36 K CB 1.129 33.645 32.500 0.028 0.000 1.128 36 K HN 0.395 nan 8.250 nan 0.000 0.460 37 V N 2.732 122.659 119.914 0.022 0.000 2.777 37 V HA 0.089 4.209 4.120 0.000 0.000 0.306 37 V C -0.514 175.592 176.094 0.020 0.000 1.112 37 V CA -1.264 61.048 62.300 0.020 0.000 0.917 37 V CB 1.912 33.743 31.823 0.013 0.000 1.018 37 V HN 0.724 nan 8.190 nan 0.000 0.426 38 D N 2.669 123.081 120.400 0.020 0.000 2.531 38 D HA 0.140 4.780 4.640 0.000 0.000 0.239 38 D C 0.588 176.897 176.300 0.016 0.000 1.144 38 D CA 0.630 54.641 54.000 0.018 0.000 0.869 38 D CB 1.277 42.088 40.800 0.017 0.000 1.160 38 D HN 0.494 nan 8.370 nan 0.000 0.484 39 L N 1.907 123.139 121.223 0.015 0.000 2.766 39 L HA 0.038 4.378 4.340 0.000 0.000 0.242 39 L C 2.233 179.109 176.870 0.010 0.000 1.136 39 L CA -0.216 54.631 54.840 0.011 0.000 0.933 39 L CB 0.182 42.248 42.059 0.012 0.000 1.241 39 L HN 0.189 nan 8.230 nan 0.000 0.522 40 S N 1.002 116.708 115.700 0.011 0.000 2.353 40 S HA -0.239 4.231 4.470 0.000 0.000 0.222 40 S C 1.833 176.437 174.600 0.008 0.000 1.035 40 S CA 2.191 60.397 58.200 0.010 0.000 1.025 40 S CB -0.013 63.193 63.200 0.011 0.000 0.902 40 S HN 0.569 nan 8.310 nan 0.000 0.440 41 E N 2.116 122.321 120.200 0.008 0.000 2.023 41 E HA -0.120 4.230 4.350 0.000 0.000 0.196 41 E C 2.030 178.632 176.600 0.004 0.000 1.003 41 E CA 1.697 58.100 56.400 0.006 0.000 0.809 41 E CB -0.833 28.871 29.700 0.008 0.000 0.755 41 E HN 0.325 nan 8.360 nan 0.000 0.449 42 A N 0.430 123.251 122.820 0.002 0.000 1.884 42 A HA -0.159 4.161 4.320 0.000 0.000 0.219 42 A C 2.577 180.159 177.584 -0.004 0.000 1.197 42 A CA 2.430 54.465 52.037 -0.003 0.000 0.637 42 A CB -1.712 17.283 19.000 -0.008 0.000 0.827 42 A HN 0.490 nan 8.150 nan 0.000 0.450 43 G N -1.294 107.506 108.800 -0.000 0.000 2.408 43 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 43 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 43 G C 1.708 176.609 174.900 0.003 0.000 1.150 43 G CA 0.942 46.043 45.100 0.002 0.000 0.776 43 G HN 0.561 nan 8.290 nan 0.000 0.542 44 R N 0.319 120.821 120.500 0.003 0.000 2.073 44 R HA -0.106 4.234 4.340 0.000 0.000 0.234 44 R C 2.817 179.118 176.300 0.002 0.000 1.134 44 R CA 2.210 58.312 56.100 0.003 0.000 0.952 44 R CB -0.431 29.871 30.300 0.004 0.000 0.850 44 R HN 0.524 nan 8.270 nan 0.000 0.433 45 T N -2.887 111.667 114.554 0.001 0.000 2.815 45 T HA -0.027 4.323 4.350 0.000 0.000 0.244 45 T C 0.364 175.062 174.700 -0.002 0.000 1.040 45 T CA 0.879 62.978 62.100 -0.001 0.000 1.176 45 T CB -0.023 68.844 68.868 -0.001 0.000 0.880 45 T HN 0.327 nan 8.240 nan 0.000 0.414 46 D N 0.580 120.977 120.400 -0.005 0.000 2.826 46 D HA -0.094 4.546 4.640 0.000 0.000 0.200 46 D C -1.120 175.174 176.300 -0.010 0.000 1.010 46 D CA 0.094 54.089 54.000 -0.008 0.000 0.832 46 D CB -1.804 38.992 40.800 -0.006 0.000 0.953 46 D HN 0.694 nan 8.370 nan 0.000 0.432 47 N N -0.127 118.566 118.700 -0.011 0.000 2.425 47 N HA 0.275 5.015 4.740 0.000 0.000 0.289 47 N C 0.701 176.204 175.510 -0.011 0.000 1.074 47 N CA -0.571 52.472 53.050 -0.011 0.000 0.905 47 N CB 2.161 40.644 38.487 -0.007 0.000 1.586 47 N HN -0.039 nan 8.380 nan 0.000 0.490 48 V N 3.570 123.476 119.914 -0.012 0.000 2.439 48 V HA -0.215 3.906 4.120 0.000 0.000 0.253 48 V C 1.853 177.952 176.094 0.008 0.000 1.074 48 V CA 1.907 64.204 62.300 -0.005 0.000 1.076 48 V CB -0.414 31.421 31.823 0.019 0.000 0.664 48 V HN 0.733 nan 8.190 nan 0.000 0.461 49 I N 0.749 121.321 120.570 0.004 0.000 2.953 49 I HA -0.150 4.020 4.170 0.000 0.000 0.271 49 I C 1.445 177.570 176.117 0.013 0.000 1.286 49 I CA 1.799 63.104 61.300 0.008 0.000 1.449 49 I CB -0.535 37.465 38.000 -0.001 0.000 1.086 49 I HN 0.462 nan 8.210 nan 0.000 0.483 50 D N -1.077 119.328 120.400 0.009 0.000 2.417 50 D HA 0.097 4.737 4.640 0.000 0.000 0.207 50 D C 1.184 177.492 176.300 0.012 0.000 1.075 50 D CA 0.404 54.409 54.000 0.010 0.000 0.851 50 D CB 0.339 41.141 40.800 0.003 0.000 0.976 50 D HN 0.344 nan 8.370 nan 0.000 0.505 51 T N -0.691 113.870 114.554 0.011 0.000 2.551 51 T HA 0.490 4.840 4.350 0.000 0.000 0.249 51 T C -1.453 173.266 174.700 0.031 0.000 0.851 51 T CA -0.492 61.612 62.100 0.005 0.000 1.149 51 T CB 1.360 70.209 68.868 -0.032 0.000 1.456 51 T HN -0.292 nan 8.240 nan 0.000 0.514 52 V N 2.017 121.931 119.914 -0.001 0.000 2.443 52 V HA 0.350 4.470 4.120 0.000 0.000 0.293 52 V C -0.659 175.420 176.094 -0.026 0.000 1.021 52 V CA -0.786 61.525 62.300 0.018 0.000 0.848 52 V CB 0.731 32.492 31.823 -0.103 0.000 0.998 52 V HN 0.953 nan 8.190 nan 0.000 0.424 53 H N 5.299 124.338 119.070 -0.052 0.000 3.327 53 H HA -0.056 4.500 4.556 0.000 0.000 0.229 53 H C 0.938 176.232 175.328 -0.058 0.000 0.895 53 H CA 0.314 56.297 56.048 -0.109 0.000 1.380 53 H CB 0.150 29.916 29.762 0.007 0.000 1.545 53 H HN 0.687 nan 8.280 nan 0.000 0.509 54 Y N 1.930 122.103 120.300 -0.212 0.000 2.497 54 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 54 Y C 2.072 177.876 175.900 -0.160 0.000 1.137 54 Y CA 0.436 58.428 58.100 -0.179 0.000 1.285 54 Y CB -0.879 37.464 38.460 -0.194 0.000 0.991 54 Y HN 0.513 nan 8.280 nan 0.000 0.556 55 G N 0.228 108.973 108.800 -0.093 0.000 2.422 55 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 55 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 55 G C 1.516 176.553 174.900 0.229 0.000 1.140 55 G CA 0.787 45.872 45.100 -0.026 0.000 0.775 55 G HN 0.464 nan 8.290 nan 0.000 0.545 56 E N -0.094 120.328 120.200 0.369 0.000 2.028 56 E HA -0.088 4.262 4.350 0.000 0.000 0.191 56 E C 2.757 179.536 176.600 0.298 0.000 0.988 56 E CA 1.062 57.722 56.400 0.433 0.000 0.799 56 E CB -0.152 29.839 29.700 0.485 0.000 0.755 56 E HN 0.178 nan 8.360 nan 0.000 0.447 57 V N 1.055 121.091 119.914 0.203 0.000 2.370 57 V HA -0.292 3.829 4.120 0.000 0.000 0.252 57 V C 1.977 178.178 176.094 0.178 0.000 1.068 57 V CA 1.975 64.343 62.300 0.112 0.000 1.061 57 V CB -0.684 31.149 31.823 0.016 0.000 0.656 57 V HN 0.300 nan 8.190 nan 0.000 0.455 58 F N 1.297 121.314 119.950 0.111 0.000 2.010 58 F HA -0.205 4.322 4.527 0.000 0.000 0.296 58 F C 2.591 178.477 175.800 0.143 0.000 1.146 58 F CA 2.282 60.376 58.000 0.157 0.000 1.181 58 F CB -0.464 38.630 39.000 0.157 0.000 0.965 58 F HN 0.049 nan 8.300 nan 0.000 0.480 59 E N 0.488 120.873 120.200 0.309 0.000 2.233 59 E HA -0.225 4.125 4.350 0.000 0.000 0.199 59 E C 2.064 178.671 176.600 0.012 0.000 1.004 59 E CA 1.531 58.021 56.400 0.151 0.000 0.819 59 E CB -0.294 29.541 29.700 0.226 0.000 0.738 59 E HN 0.628 nan 8.360 nan 0.000 0.478 60 E N -0.238 119.986 120.200 0.041 0.000 2.051 60 E HA -0.068 4.283 4.350 0.000 0.000 0.189 60 E C 2.329 178.870 176.600 -0.098 0.000 0.979 60 E CA 0.612 57.020 56.400 0.014 0.000 0.803 60 E CB -0.128 29.636 29.700 0.107 0.000 0.761 60 E HN 0.135 nan 8.360 nan 0.000 0.451 61 V N 2.645 122.473 119.914 -0.144 0.000 2.548 61 V HA -0.165 3.956 4.120 0.000 0.000 0.249 61 V C 2.477 178.235 176.094 -0.559 0.000 1.055 61 V CA 1.378 63.529 62.300 -0.248 0.000 1.065 61 V CB -0.486 31.254 31.823 -0.138 0.000 0.681 61 V HN 0.174 nan 8.190 nan 0.000 0.462 62 K N 1.283 121.261 120.400 -0.703 0.000 2.217 62 K HA -0.110 4.210 4.320 0.000 0.000 0.202 62 K C 2.116 178.388 176.600 -0.547 0.000 1.051 62 K CA 1.734 57.399 56.287 -1.037 0.000 0.952 62 K CB -0.217 31.825 32.500 -0.764 0.000 0.736 62 K HN 0.563 nan 8.250 nan 0.000 0.453 63 S N 0.269 115.784 115.700 -0.308 0.000 2.603 63 S HA 0.040 4.510 4.470 0.000 0.000 0.220 63 S C 1.478 175.974 174.600 -0.172 0.000 0.967 63 S CA -0.068 58.030 58.200 -0.170 0.000 0.920 63 S CB -0.113 63.036 63.200 -0.086 0.000 0.773 63 S HN 0.251 nan 8.310 nan 0.000 0.529 64 I N 0.144 120.555 120.570 -0.265 0.000 3.616 64 I HA 0.258 4.428 4.170 0.000 0.000 0.296 64 I C 1.887 177.848 176.117 -0.260 0.000 1.226 64 I CA 0.421 61.584 61.300 -0.228 0.000 1.394 64 I CB -0.857 36.997 38.000 -0.242 0.000 1.171 64 I HN 0.318 nan 8.210 nan 0.000 0.442 65 M N 0.408 119.772 119.600 -0.393 0.000 2.394 65 M HA 0.070 4.550 4.480 0.000 0.000 0.266 65 M C 1.635 177.925 176.300 -0.016 0.000 1.098 65 M CA 1.149 56.285 55.300 -0.274 0.000 1.149 65 M CB -0.728 31.579 32.600 -0.488 0.000 1.369 65 M HN 0.205 nan 8.290 nan 0.000 0.450 66 E N 0.037 120.166 120.200 -0.119 0.000 2.479 66 E HA 0.137 4.487 4.350 0.000 0.000 0.193 66 E C 1.360 177.975 176.600 0.026 0.000 1.049 66 E CA -0.123 56.283 56.400 0.010 0.000 0.870 66 E CB 0.335 30.051 29.700 0.026 0.000 0.944 66 E HN 0.429 nan 8.360 nan 0.000 0.492 67 G N 1.898 110.703 108.800 0.008 0.000 2.608 67 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 67 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 67 G C 0.134 175.079 174.900 0.075 0.000 1.572 67 G CA -0.479 44.636 45.100 0.025 0.000 1.064 67 G HN 0.026 nan 8.290 nan 0.000 0.556 68 K N 0.924 121.367 120.400 0.073 0.000 2.416 68 K HA 0.393 4.714 4.320 0.000 0.000 0.283 68 K C 0.412 177.104 176.600 0.154 0.000 1.037 68 K CA 0.063 56.398 56.287 0.080 0.000 0.995 68 K CB 0.468 33.002 32.500 0.056 0.000 0.938 68 K HN 0.444 nan 8.250 nan 0.000 0.475 69 A N 3.283 126.179 122.820 0.126 0.000 2.455 69 A HA 0.398 4.718 4.320 0.000 0.000 0.244 69 A C 0.067 177.747 177.584 0.160 0.000 1.099 69 A CA 0.203 52.368 52.037 0.213 0.000 0.786 69 A CB 0.170 19.212 19.000 0.069 0.000 1.051 69 A HN 0.895 nan 8.150 nan 0.000 0.508 70 V N -1.835 118.182 119.914 0.172 0.000 3.221 70 V HA 0.366 4.486 4.120 0.000 0.000 0.299 70 V C 0.435 176.545 176.094 0.026 0.000 1.594 70 V CA -0.311 61.970 62.300 -0.032 0.000 1.036 70 V CB 1.005 32.654 31.823 -0.289 0.000 1.107 70 V HN 0.915 nan 8.190 nan 0.000 0.476 71 N N -0.626 118.048 118.700 -0.043 0.000 2.349 71 N HA 0.269 5.009 4.740 0.000 0.000 0.202 71 N C -0.182 175.364 175.510 0.060 0.000 1.041 71 N CA 0.032 53.094 53.050 0.019 0.000 0.970 71 N CB -0.028 38.453 38.487 -0.011 0.000 1.173 71 N HN 0.466 nan 8.380 nan 0.000 0.493 72 L N 2.126 123.375 121.223 0.043 0.000 2.416 72 L HA 0.072 4.412 4.340 0.000 0.000 0.272 72 L C 1.020 177.958 176.870 0.114 0.000 1.161 72 L CA 0.481 55.367 54.840 0.077 0.000 0.845 72 L CB 0.705 42.806 42.059 0.070 0.000 1.119 72 L HN 0.272 nan 8.230 nan 0.000 0.464 73 L N 1.938 123.229 121.223 0.114 0.000 2.201 73 L HA -0.138 4.202 4.340 0.000 0.000 0.212 73 L C 1.735 178.652 176.870 0.077 0.000 1.105 73 L CA 0.667 55.581 54.840 0.123 0.000 0.775 73 L CB -0.249 41.891 42.059 0.135 0.000 0.913 73 L HN 0.699 nan 8.230 nan 0.000 0.440 74 E N -0.755 119.488 120.200 0.071 0.000 2.160 74 E HA -0.256 4.095 4.350 0.000 0.000 0.195 74 E C 1.848 178.471 176.600 0.038 0.000 0.991 74 E CA 1.128 57.555 56.400 0.045 0.000 0.810 74 E CB -0.285 29.441 29.700 0.043 0.000 0.742 74 E HN 0.485 nan 8.360 nan 0.000 0.466 75 H N 0.562 119.618 119.070 -0.023 0.000 2.256 75 H HA -0.057 4.499 4.556 0.000 0.000 0.299 75 H C 1.803 177.087 175.328 -0.074 0.000 1.071 75 H CA 1.833 57.856 56.048 -0.042 0.000 1.280 75 H CB -0.391 29.345 29.762 -0.044 0.000 1.370 75 H HN 0.085 nan 8.280 nan 0.000 0.490 76 L N -0.172 121.007 121.223 -0.073 0.000 2.137 76 L HA -0.277 4.064 4.340 0.000 0.000 0.213 76 L C 2.734 179.498 176.870 -0.176 0.000 1.085 76 L CA 1.179 55.901 54.840 -0.197 0.000 0.760 76 L CB -0.696 41.230 42.059 -0.221 0.000 0.893 76 L HN 0.528 nan 8.230 nan 0.000 0.434 77 A N -0.618 122.140 122.820 -0.102 0.000 1.898 77 A HA -0.166 4.154 4.320 0.000 0.000 0.214 77 A C 2.189 179.715 177.584 -0.096 0.000 1.183 77 A CA 1.265 53.261 52.037 -0.069 0.000 0.622 77 A CB -0.290 18.697 19.000 -0.022 0.000 0.824 77 A HN 0.312 nan 8.150 nan 0.000 0.444 78 E N 0.231 120.356 120.200 -0.125 0.000 2.051 78 E HA -0.172 4.178 4.350 0.000 0.000 0.192 78 E C 2.133 178.629 176.600 -0.174 0.000 0.991 78 E CA 1.485 57.808 56.400 -0.129 0.000 0.799 78 E CB -0.256 29.370 29.700 -0.124 0.000 0.748 78 E HN 0.518 nan 8.360 nan 0.000 0.449 79 R N -0.247 120.073 120.500 -0.300 0.000 2.091 79 R HA -0.079 4.261 4.340 0.000 0.000 0.238 79 R C 2.311 178.513 176.300 -0.164 0.000 1.136 79 R CA 1.744 57.676 56.100 -0.279 0.000 0.959 79 R CB -0.285 29.770 30.300 -0.407 0.000 0.856 79 R HN 0.272 nan 8.270 nan 0.000 0.437 80 I N -0.084 120.394 120.570 -0.152 0.000 2.333 80 I HA -0.131 4.039 4.170 0.000 0.000 0.246 80 I C 2.465 178.547 176.117 -0.057 0.000 1.106 80 I CA 0.911 62.150 61.300 -0.102 0.000 1.411 80 I CB -0.354 37.584 38.000 -0.104 0.000 1.082 80 I HN 0.249 nan 8.210 nan 0.000 0.420 81 A N 0.885 123.670 122.820 -0.058 0.000 1.908 81 A HA -0.286 4.034 4.320 0.000 0.000 0.218 81 A C 2.140 179.714 177.584 -0.016 0.000 1.181 81 A CA 2.375 54.394 52.037 -0.030 0.000 0.627 81 A CB -1.047 17.934 19.000 -0.031 0.000 0.818 81 A HN 0.572 nan 8.150 nan 0.000 0.445 82 N N -1.245 117.435 118.700 -0.032 0.000 2.148 82 N HA -0.195 4.545 4.740 0.000 0.000 0.186 82 N C 2.081 177.596 175.510 0.007 0.000 1.031 82 N CA 1.153 54.193 53.050 -0.016 0.000 0.848 82 N CB -0.124 38.342 38.487 -0.036 0.000 1.005 82 N HN 0.331 nan 8.380 nan 0.000 0.427 83 R N 1.073 121.570 120.500 -0.005 0.000 2.119 83 R HA -0.085 4.255 4.340 0.000 0.000 0.246 83 R C 1.992 178.353 176.300 0.102 0.000 1.146 83 R CA 1.365 57.480 56.100 0.025 0.000 0.962 83 R CB -0.491 29.809 30.300 0.001 0.000 0.863 83 R HN 0.354 nan 8.270 nan 0.000 0.442 84 I N 0.702 121.333 120.570 0.102 0.000 2.406 84 I HA -0.153 4.017 4.170 0.000 0.000 0.249 84 I C 1.771 178.019 176.117 0.219 0.000 1.122 84 I CA 1.036 62.439 61.300 0.171 0.000 1.431 84 I CB -1.280 36.734 38.000 0.025 0.000 1.087 84 I HN 0.279 nan 8.210 nan 0.000 0.424 85 N N 1.143 119.911 118.700 0.114 0.000 2.058 85 N HA -0.153 4.587 4.740 0.000 0.000 0.191 85 N C 2.094 177.674 175.510 0.117 0.000 1.037 85 N CA 1.990 55.099 53.050 0.098 0.000 0.848 85 N CB -0.041 38.475 38.487 0.049 0.000 1.021 85 N HN 0.415 nan 8.380 nan 0.000 0.422 86 S N 1.380 117.130 115.700 0.084 0.000 2.349 86 S HA -0.139 4.332 4.470 0.000 0.000 0.216 86 S C 1.615 176.227 174.600 0.019 0.000 1.033 86 S CA 0.864 59.089 58.200 0.043 0.000 1.021 86 S CB -0.815 62.394 63.200 0.015 0.000 0.968 86 S HN 0.295 nan 8.310 nan 0.000 0.426 87 Q N 0.701 120.495 119.800 -0.010 0.000 2.585 87 Q HA -0.035 4.305 4.340 0.000 0.000 0.219 87 Q C -0.654 175.013 176.000 -0.555 0.000 0.984 87 Q CA 0.839 56.479 55.803 -0.272 0.000 0.915 87 Q CB -0.338 28.186 28.738 -0.357 0.000 0.967 87 Q HN 0.786 nan 8.270 nan 0.000 0.530 88 Y N -1.218 119.087 120.300 0.009 0.000 2.307 88 Y HA 0.191 4.741 4.550 0.000 0.000 0.323 88 Y C 0.421 176.327 175.900 0.010 0.000 1.100 88 Y CA -0.939 57.169 58.100 0.012 0.000 1.140 88 Y CB 0.707 39.179 38.460 0.020 0.000 1.159 88 Y HN -0.189 nan 8.280 nan 0.000 0.436 89 N N 1.279 120.049 118.700 0.117 0.000 2.424 89 N HA 0.004 4.744 4.740 0.000 0.000 0.178 89 N C 1.247 176.804 175.510 0.078 0.000 1.060 89 N CA 0.478 53.574 53.050 0.077 0.000 0.901 89 N CB 0.316 38.826 38.487 0.039 0.000 0.979 89 N HN 0.583 nan 8.380 nan 0.000 0.451 90 R N -0.652 119.908 120.500 0.100 0.000 2.148 90 R HA 0.074 4.414 4.340 0.000 0.000 0.227 90 R C 0.154 176.493 176.300 0.065 0.000 1.103 90 R CA 0.431 56.577 56.100 0.077 0.000 0.983 90 R CB -0.206 30.147 30.300 0.088 0.000 0.874 90 R HN -0.022 nan 8.270 nan 0.000 0.451 91 V N 2.857 122.821 119.914 0.082 0.000 2.377 91 V HA -0.029 4.091 4.120 0.000 0.000 0.254 91 V C 1.283 177.402 176.094 0.042 0.000 1.060 91 V CA 0.408 62.736 62.300 0.048 0.000 1.068 91 V CB 0.125 31.974 31.823 0.044 0.000 1.113 91 V HN 0.300 nan 8.190 nan 0.000 0.484 92 M N 2.076 121.694 119.600 0.031 0.000 2.064 92 M HA -0.002 4.478 4.480 0.000 0.000 0.260 92 M C 1.062 177.377 176.300 0.025 0.000 1.073 92 M CA 1.735 57.051 55.300 0.027 0.000 1.124 92 M CB 0.097 32.712 32.600 0.024 0.000 1.326 92 M HN 0.623 nan 8.290 nan 0.000 0.410 93 E N -0.202 120.011 120.200 0.022 0.000 2.256 93 E HA 0.323 4.673 4.350 0.000 0.000 0.267 93 E C -1.424 175.187 176.600 0.018 0.000 0.892 93 E CA -0.430 55.982 56.400 0.020 0.000 0.775 93 E CB 1.999 31.711 29.700 0.020 0.000 1.207 93 E HN -0.012 nan 8.360 nan 0.000 0.420 94 T N 3.498 118.062 114.554 0.016 0.000 2.879 94 T HA 0.371 4.721 4.350 0.000 0.000 0.290 94 T C -0.942 173.768 174.700 0.016 0.000 0.993 94 T CA -0.795 61.313 62.100 0.013 0.000 0.975 94 T CB 1.108 69.981 68.868 0.009 0.000 0.981 94 T HN 0.281 nan 8.240 nan 0.000 0.439 95 K N 2.568 122.981 120.400 0.022 0.000 2.449 95 K HA 0.584 4.904 4.320 0.000 0.000 0.257 95 K C -1.016 175.600 176.600 0.027 0.000 0.989 95 K CA -0.666 55.636 56.287 0.024 0.000 0.916 95 K CB 1.740 34.258 32.500 0.031 0.000 1.136 95 K HN 0.293 nan 8.250 nan 0.000 0.439 96 V N 3.779 123.705 119.914 0.019 0.000 2.370 96 V HA 0.394 4.514 4.120 0.000 0.000 0.283 96 V C -0.142 175.969 176.094 0.028 0.000 1.023 96 V CA -0.708 61.605 62.300 0.022 0.000 0.857 96 V CB 1.292 33.115 31.823 0.001 0.000 0.985 96 V HN 0.634 nan 8.190 nan 0.000 0.443 97 R N 4.925 125.451 120.500 0.043 0.000 2.561 97 R HA 0.738 5.079 4.340 0.000 0.000 0.297 97 R C -1.527 174.814 176.300 0.069 0.000 0.969 97 R CA -0.595 55.533 56.100 0.047 0.000 0.879 97 R CB 1.619 31.942 30.300 0.039 0.000 1.178 97 R HN 0.690 nan 8.270 nan 0.000 0.445 98 I N 3.259 123.874 120.570 0.075 0.000 2.478 98 I HA 0.288 4.458 4.170 0.000 0.000 0.287 98 I C -0.596 175.572 176.117 0.086 0.000 1.042 98 I CA -0.748 60.621 61.300 0.116 0.000 1.067 98 I CB 2.407 40.503 38.000 0.159 0.000 1.233 98 I HN 0.547 nan 8.210 nan 0.000 0.431 99 T N 5.240 119.834 114.554 0.067 0.000 2.895 99 T HA 0.453 4.803 4.350 0.000 0.000 0.283 99 T C -0.284 174.371 174.700 -0.074 0.000 1.014 99 T CA -0.885 61.220 62.100 0.009 0.000 1.037 99 T CB 1.781 70.654 68.868 0.008 0.000 1.006 99 T HN 0.421 nan 8.240 nan 0.000 0.468 100 K N 2.274 122.609 120.400 -0.107 0.000 2.575 100 K HA 0.216 4.536 4.320 0.000 0.000 0.236 100 K C 0.573 177.118 176.600 -0.092 0.000 0.976 100 K CA -0.356 55.802 56.287 -0.214 0.000 0.985 100 K CB 1.311 33.642 32.500 -0.282 0.000 1.198 100 K HN 0.652 nan 8.250 nan 0.000 0.464 101 E N 0.781 120.906 120.200 -0.126 0.000 2.347 101 E HA -0.085 4.265 4.350 0.000 0.000 0.196 101 E C 0.190 176.659 176.600 -0.218 0.000 1.008 101 E CA 0.634 56.933 56.400 -0.168 0.000 0.852 101 E CB 0.085 29.682 29.700 -0.173 0.000 0.783 101 E HN 0.389 nan 8.360 nan 0.000 0.505 102 N N 1.549 120.155 118.700 -0.156 0.000 2.467 102 N HA 0.155 4.896 4.740 0.000 0.000 0.278 102 N C -2.484 172.982 175.510 -0.073 0.000 1.306 102 N CA -0.789 52.185 53.050 -0.125 0.000 0.905 102 N CB 0.471 38.873 38.487 -0.142 0.000 1.236 102 N HN 0.179 nan 8.380 nan 0.000 0.509 103 P HA 0.210 nan 4.420 nan 0.000 0.274 103 P C -2.643 174.675 177.300 0.030 0.000 1.237 103 P CA -1.029 62.062 63.100 -0.014 0.000 0.793 103 P CB 0.358 32.056 31.700 -0.004 0.000 0.977 104 P HA 0.291 nan 4.420 nan 0.000 0.268 104 P C -0.575 176.725 177.300 0.000 0.000 1.485 104 P CA 0.498 63.602 63.100 0.007 0.000 1.102 104 P CB -0.316 31.384 31.700 0.000 0.000 1.501 105 I N 4.732 125.313 120.570 0.018 0.000 2.563 105 I HA 0.209 4.379 4.170 0.000 0.000 0.285 105 I C -2.450 173.664 176.117 -0.005 0.000 1.123 105 I CA -2.422 58.856 61.300 -0.036 0.000 1.059 105 I CB 2.360 40.267 38.000 -0.156 0.000 1.229 105 I HN -0.038 nan 8.210 nan 0.000 0.442 106 P HA 0.241 nan 4.420 nan 0.000 0.257 106 P C 0.121 177.420 177.300 -0.002 0.000 1.189 106 P CA 0.508 63.603 63.100 -0.009 0.000 0.780 106 P CB 0.307 32.001 31.700 -0.011 0.000 0.772 107 G N 2.035 110.846 108.800 0.019 0.000 2.350 107 G HA2 0.155 4.115 3.960 0.000 0.000 0.305 107 G HA3 0.155 4.115 3.960 0.000 0.000 0.305 107 G C -1.921 173.082 174.900 0.172 0.000 1.479 107 G CA -0.934 44.217 45.100 0.084 0.000 0.949 107 G HN 0.447 nan 8.290 nan 0.000 0.651 108 H N -0.236 118.985 119.070 0.252 0.000 2.473 108 H HA 0.759 5.315 4.556 0.000 0.000 0.327 108 H C -0.145 175.392 175.328 0.349 0.000 1.105 108 H CA 0.131 56.298 56.048 0.199 0.000 1.280 108 H CB 1.360 31.164 29.762 0.071 0.000 1.450 108 H HN 0.851 nan 8.280 nan 0.000 0.492 109 Y N -1.175 119.169 120.300 0.072 0.000 2.661 109 Y HA 0.198 4.748 4.550 0.000 0.000 0.339 109 Y C -0.625 175.281 175.900 0.010 0.000 1.186 109 Y CA -1.324 56.795 58.100 0.031 0.000 1.137 109 Y CB 0.410 38.874 38.460 0.007 0.000 1.354 109 Y HN 0.433 nan 8.280 nan 0.000 0.469 110 D N 1.157 121.541 120.400 -0.027 0.000 2.347 110 D HA 0.381 5.022 4.640 0.000 0.000 0.213 110 D C 0.626 176.857 176.300 -0.116 0.000 0.985 110 D CA 1.754 55.688 54.000 -0.109 0.000 0.879 110 D CB 0.733 41.513 40.800 -0.034 0.000 0.919 110 D HN 1.034 nan 8.370 nan 0.000 0.526 111 G N -0.196 108.617 108.800 0.021 0.000 2.358 111 G HA2 0.352 4.312 3.960 0.000 0.000 0.303 111 G HA3 0.352 4.312 3.960 0.000 0.000 0.303 111 G C -1.280 173.722 174.900 0.171 0.000 1.537 111 G CA -0.393 44.747 45.100 0.066 0.000 0.928 111 G HN 0.120 nan 8.290 nan 0.000 0.656 112 V N -1.728 118.266 119.914 0.133 0.000 3.232 112 V HA 1.076 5.196 4.120 0.000 0.000 0.303 112 V C 0.546 176.657 176.094 0.029 0.000 1.311 112 V CA 0.183 62.530 62.300 0.077 0.000 1.061 112 V CB 1.144 33.002 31.823 0.058 0.000 1.085 112 V HN 2.768 nan 8.190 nan 0.000 0.447 113 G N 0.800 109.611 108.800 0.019 0.000 2.404 113 G HA2 0.632 4.592 3.960 0.000 0.000 0.253 113 G HA3 0.632 4.592 3.960 0.000 0.000 0.253 113 G C -1.897 173.015 174.900 0.021 0.000 1.253 113 G CA 0.200 45.311 45.100 0.019 0.000 0.917 113 G HN 1.914 nan 8.290 nan 0.000 0.480 114 I N -1.948 118.639 120.570 0.029 0.000 3.174 114 I HA 0.924 5.094 4.170 0.000 0.000 0.313 114 I C -0.686 175.446 176.117 0.025 0.000 1.155 114 I CA -1.628 59.687 61.300 0.023 0.000 0.977 114 I CB 2.218 40.233 38.000 0.024 0.000 1.248 114 I HN 0.831 nan 8.210 nan 0.000 0.453 115 E N 2.455 122.667 120.200 0.019 0.000 2.292 115 E HA 0.805 5.155 4.350 0.000 0.000 0.272 115 E C -1.607 175.002 176.600 0.014 0.000 0.881 115 E CA -0.875 55.536 56.400 0.018 0.000 0.754 115 E CB 2.632 32.341 29.700 0.016 0.000 1.201 115 E HN 0.811 nan 8.360 nan 0.000 0.425 116 I N 0.501 121.079 120.570 0.013 0.000 2.686 116 I HA 0.652 4.822 4.170 0.000 0.000 0.295 116 I C -1.578 174.545 176.117 0.010 0.000 1.114 116 I CA -1.073 60.232 61.300 0.009 0.000 1.038 116 I CB 2.181 40.184 38.000 0.005 0.000 1.238 116 I HN 0.269 nan 8.210 nan 0.000 0.420 117 V N 5.472 125.392 119.914 0.009 0.000 2.448 117 V HA 0.642 4.763 4.120 0.000 0.000 0.295 117 V C -0.153 175.946 176.094 0.009 0.000 1.025 117 V CA -0.504 61.802 62.300 0.011 0.000 0.859 117 V CB 1.593 33.423 31.823 0.012 0.000 0.988 117 V HN 0.701 nan 8.190 nan 0.000 0.431 118 R N 3.264 123.769 120.500 0.009 0.000 2.803 118 R HA 0.607 4.948 4.340 0.000 0.000 0.276 118 R C -0.349 175.959 176.300 0.013 0.000 0.978 118 R CA -0.677 55.429 56.100 0.009 0.000 0.939 118 R CB 2.733 33.036 30.300 0.006 0.000 1.179 118 R HN 0.965 nan 8.270 nan 0.000 0.472 119 E N 0.518 120.725 120.200 0.013 0.000 2.281 119 E HA 0.319 4.670 4.350 0.000 0.000 0.257 119 E C -0.707 175.905 176.600 0.018 0.000 0.971 119 E CA -0.892 55.517 56.400 0.016 0.000 0.839 119 E CB 1.475 31.183 29.700 0.014 0.000 1.238 119 E HN 0.355 nan 8.360 nan 0.000 0.412 120 N N 0.315 119.028 118.700 0.022 0.000 2.498 120 N HA 0.169 4.909 4.740 0.000 0.000 0.287 120 N C -1.124 174.398 175.510 0.020 0.000 1.097 120 N CA -0.224 52.842 53.050 0.026 0.000 0.973 120 N CB 0.956 39.463 38.487 0.033 0.000 1.153 120 N HN 0.313 nan 8.380 nan 0.000 0.472 121 K N 0.000 120.411 120.400 0.019 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 56.295 56.287 0.014 0.000 0.838 121 K CB 0.000 32.506 32.500 0.011 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543