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 1h9d_1_D DATA FIRST_RESID 2 DATA SEQUENCE PRVVPDQRSK FENEEFFRKL SRECEIKYTG FRDRPHEERQ ARFQNACRDG DATA SEQUENCE RSEIAFVATG TNLSLQFFPA SWQXXXXXTP SREYVDLERE AGKVYLKAPM DATA SEQUENCE ILNGVCVIWK GWIDLQRLDG MGCLEFDEER AQQE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.112 63.100 0.019 0.000 0.800 2 P CB 0.000 31.712 31.700 0.021 0.000 0.726 3 R N -0.405 120.110 120.500 0.025 0.000 2.105 3 R HA 0.118 4.458 4.340 0.000 0.000 0.239 3 R C 1.153 177.480 176.300 0.044 0.000 1.135 3 R CA 1.793 57.912 56.100 0.031 0.000 0.967 3 R CB -0.353 29.961 30.300 0.025 0.000 0.861 3 R HN 0.458 nan 8.270 nan 0.000 0.442 4 V N -2.637 117.304 119.914 0.045 0.000 3.141 4 V HA 0.540 4.660 4.120 0.000 0.000 0.312 4 V C 0.255 176.385 176.094 0.060 0.000 1.157 4 V CA -1.438 60.898 62.300 0.060 0.000 1.041 4 V CB 1.681 33.538 31.823 0.056 0.000 1.071 4 V HN -0.060 nan 8.190 nan 0.000 0.441 5 V N -1.633 118.326 119.914 0.075 0.000 3.083 5 V HA 0.538 4.658 4.120 0.000 0.000 0.306 5 V C -1.274 174.856 176.094 0.060 0.000 1.077 5 V CA -1.030 61.310 62.300 0.067 0.000 1.073 5 V CB 0.630 32.502 31.823 0.081 0.000 1.081 5 V HN 0.828 nan 8.190 nan 0.000 0.474 6 P HA 0.042 nan 4.420 nan 0.000 0.233 6 P C -0.072 177.256 177.300 0.046 0.000 1.167 6 P CA 0.862 63.987 63.100 0.043 0.000 0.770 6 P CB 0.004 31.724 31.700 0.033 0.000 0.837 7 D N -0.708 119.722 120.400 0.050 0.000 2.861 7 D HA 0.058 4.698 4.640 0.000 0.000 0.357 7 D C 0.952 177.278 176.300 0.044 0.000 1.250 7 D CA -0.504 53.520 54.000 0.040 0.000 0.802 7 D CB -0.133 40.683 40.800 0.027 0.000 1.141 7 D HN 0.031 nan 8.370 nan 0.000 0.489 8 Q N 0.177 120.028 119.800 0.085 0.000 2.014 8 Q HA -0.257 4.083 4.340 0.000 0.000 0.207 8 Q C 1.764 177.753 176.000 -0.018 0.000 0.993 8 Q CA 1.555 57.436 55.803 0.130 0.000 0.850 8 Q CB -0.111 28.806 28.738 0.299 0.000 0.916 8 Q HN 0.143 nan 8.270 nan 0.000 0.417 9 R N 0.883 121.288 120.500 -0.159 0.000 2.096 9 R HA -0.136 4.204 4.340 0.000 0.000 0.240 9 R C 2.340 178.443 176.300 -0.329 0.000 1.139 9 R CA 2.019 57.734 56.100 -0.641 0.000 0.952 9 R CB -0.985 29.036 30.300 -0.464 0.000 0.854 9 R HN 0.209 nan 8.270 nan 0.000 0.436 10 S N -0.179 115.432 115.700 -0.149 0.000 2.368 10 S HA -0.150 4.320 4.470 0.000 0.000 0.225 10 S C 1.872 176.444 174.600 -0.046 0.000 1.030 10 S CA 1.637 59.788 58.200 -0.082 0.000 0.999 10 S CB -0.269 62.910 63.200 -0.035 0.000 0.844 10 S HN 0.438 nan 8.310 nan 0.000 0.459 11 K N -0.444 119.947 120.400 -0.015 0.000 2.020 11 K HA -0.154 4.166 4.320 0.000 0.000 0.212 11 K C 1.871 178.478 176.600 0.012 0.000 1.050 11 K CA 1.884 58.204 56.287 0.054 0.000 0.929 11 K CB -0.476 32.083 32.500 0.098 0.000 0.714 11 K HN 0.442 nan 8.250 nan 0.000 0.443 12 F N 1.868 121.589 119.950 -0.381 0.000 2.202 12 F HA -0.205 4.322 4.527 0.000 0.000 0.301 12 F C 2.132 177.819 175.800 -0.188 0.000 1.082 12 F CA 1.481 59.163 58.000 -0.531 0.000 1.313 12 F CB 0.142 38.793 39.000 -0.581 0.000 1.024 12 F HN 0.132 nan 8.300 nan 0.000 0.495 13 E N -0.164 119.958 120.200 -0.130 0.000 2.140 13 E HA -0.055 4.295 4.350 0.000 0.000 0.191 13 E C 1.693 178.238 176.600 -0.092 0.000 0.973 13 E CA 0.657 56.975 56.400 -0.135 0.000 0.829 13 E CB -0.248 29.401 29.700 -0.085 0.000 0.781 13 E HN 0.451 nan 8.360 nan 0.000 0.466 14 N N 0.666 119.345 118.700 -0.034 0.000 2.388 14 N HA -0.001 4.739 4.740 0.000 0.000 0.176 14 N C 0.039 175.570 175.510 0.036 0.000 1.062 14 N CA 0.194 53.242 53.050 -0.003 0.000 0.895 14 N CB 0.510 39.001 38.487 0.006 0.000 1.018 14 N HN 0.197 nan 8.380 nan 0.000 0.456 15 E N 1.251 121.517 120.200 0.110 0.000 2.289 15 E HA 0.021 4.371 4.350 0.000 0.000 0.278 15 E C 0.483 177.137 176.600 0.090 0.000 1.032 15 E CA -0.122 56.367 56.400 0.147 0.000 0.854 15 E CB 1.703 31.576 29.700 0.289 0.000 1.046 15 E HN 0.225 nan 8.360 nan 0.000 0.409 16 E N 3.117 123.342 120.200 0.042 0.000 2.118 16 E HA -0.234 4.116 4.350 0.000 0.000 0.195 16 E C 1.474 178.043 176.600 -0.053 0.000 0.992 16 E CA 0.867 57.259 56.400 -0.013 0.000 0.804 16 E CB -0.014 29.683 29.700 -0.006 0.000 0.741 16 E HN 0.622 nan 8.360 nan 0.000 0.458 17 F N 0.420 120.269 119.950 -0.168 0.000 2.063 17 F HA -0.274 4.253 4.527 0.000 0.000 0.298 17 F C 1.635 177.205 175.800 -0.384 0.000 1.109 17 F CA 1.878 59.691 58.000 -0.312 0.000 1.212 17 F CB -0.582 38.136 39.000 -0.471 0.000 0.973 17 F HN 0.034 nan 8.300 nan 0.000 0.480 18 F N 0.150 119.941 119.950 -0.264 0.000 2.163 18 F HA -0.041 4.486 4.527 0.000 0.000 0.297 18 F C 2.529 177.999 175.800 -0.551 0.000 1.094 18 F CA 1.271 58.979 58.000 -0.486 0.000 1.290 18 F CB -0.714 38.005 39.000 -0.468 0.000 1.017 18 F HN -0.232 nan 8.300 nan 0.000 0.483 19 R N 0.818 121.173 120.500 -0.242 0.000 2.113 19 R HA -0.210 4.130 4.340 0.000 0.000 0.244 19 R C 1.957 178.116 176.300 -0.235 0.000 1.142 19 R CA 1.714 57.671 56.100 -0.237 0.000 0.953 19 R CB -0.593 29.618 30.300 -0.150 0.000 0.860 19 R HN 0.277 nan 8.270 nan 0.000 0.438 20 K N 0.081 120.326 120.400 -0.257 0.000 2.442 20 K HA -0.087 4.233 4.320 0.000 0.000 0.198 20 K C 0.903 177.296 176.600 -0.344 0.000 1.044 20 K CA 0.638 56.771 56.287 -0.257 0.000 0.948 20 K CB 0.165 32.517 32.500 -0.247 0.000 0.762 20 K HN 0.049 nan 8.250 nan 0.000 0.472 21 L N -0.401 120.556 121.223 -0.442 0.000 2.766 21 L HA 0.062 4.402 4.340 0.000 0.000 0.242 21 L C 1.554 178.250 176.870 -0.290 0.000 1.136 21 L CA 0.819 55.326 54.840 -0.556 0.000 0.933 21 L CB 0.451 42.002 42.059 -0.847 0.000 1.241 21 L HN -0.012 nan 8.230 nan 0.000 0.522 22 S N -1.543 114.041 115.700 -0.193 0.000 2.501 22 S HA 0.161 4.631 4.470 0.000 0.000 0.220 22 S C 1.029 175.619 174.600 -0.017 0.000 0.997 22 S CA -0.161 58.008 58.200 -0.052 0.000 0.919 22 S CB 0.266 63.402 63.200 -0.105 0.000 0.778 22 S HN 0.146 nan 8.310 nan 0.000 0.523 23 R N 2.104 122.571 120.500 -0.056 0.000 2.540 23 R HA 0.510 4.850 4.340 0.000 0.000 0.287 23 R C -0.493 175.794 176.300 -0.022 0.000 0.980 23 R CA -0.546 55.539 56.100 -0.026 0.000 0.966 23 R CB 0.480 30.761 30.300 -0.032 0.000 1.106 23 R HN 0.345 nan 8.270 nan 0.000 0.480 24 E N 1.476 121.673 120.200 -0.004 0.000 2.481 24 E HA 0.084 4.434 4.350 0.000 0.000 0.263 24 E C -0.329 176.273 176.600 0.003 0.000 0.992 24 E CA 0.492 56.888 56.400 -0.006 0.000 0.938 24 E CB 0.201 29.905 29.700 0.005 0.000 0.933 24 E HN 0.656 nan 8.360 nan 0.000 0.453 25 C N 0.278 119.589 119.300 0.018 0.000 3.320 25 C HA 0.396 4.856 4.460 0.000 0.000 0.335 25 C C -0.174 174.820 174.990 0.006 0.000 1.430 25 C CA -1.205 57.833 59.018 0.033 0.000 1.271 25 C CB 0.824 28.605 27.740 0.068 0.000 1.609 25 C HN 0.840 nan 8.230 nan 0.000 0.457 26 E N 1.093 121.294 120.200 0.002 0.000 2.406 26 E HA 0.370 4.720 4.350 0.000 0.000 0.258 26 E C -0.266 176.314 176.600 -0.033 0.000 1.043 26 E CA 0.075 56.447 56.400 -0.046 0.000 0.929 26 E CB 0.217 29.906 29.700 -0.019 0.000 0.969 26 E HN 0.561 nan 8.360 nan 0.000 0.462 27 I N 1.208 121.699 120.570 -0.132 0.000 3.237 27 I HA 0.682 4.852 4.170 0.000 0.000 0.308 27 I C -0.673 175.372 176.117 -0.120 0.000 1.093 27 I CA -1.149 60.066 61.300 -0.141 0.000 1.001 27 I CB 1.903 39.800 38.000 -0.172 0.000 1.245 27 I HN 0.328 nan 8.210 nan 0.000 0.485 28 K N 1.293 121.636 120.400 -0.094 0.000 2.589 28 K HA 0.245 4.565 4.320 0.000 0.000 0.265 28 K C -1.983 174.604 176.600 -0.022 0.000 0.935 28 K CA -0.683 55.568 56.287 -0.060 0.000 0.850 28 K CB 1.788 34.261 32.500 -0.045 0.000 1.372 28 K HN 0.648 nan 8.250 nan 0.000 0.420 29 Y N 2.811 123.020 120.300 -0.152 0.000 2.526 29 Y HA 0.068 4.618 4.550 0.000 0.000 0.330 29 Y C 0.924 176.800 175.900 -0.039 0.000 1.156 29 Y CA 1.273 59.306 58.100 -0.110 0.000 1.419 29 Y CB 1.140 39.451 38.460 -0.248 0.000 1.250 29 Y HN 0.682 nan 8.280 nan 0.000 0.540 30 T N 1.417 115.627 114.554 -0.573 0.000 3.040 30 T HA 0.350 4.700 4.350 0.000 0.000 0.266 30 T C 0.747 175.071 174.700 -0.627 0.000 1.005 30 T CA 0.128 61.954 62.100 -0.458 0.000 0.906 30 T CB -0.429 68.286 68.868 -0.254 0.000 1.082 30 T HN 0.787 nan 8.240 nan 0.000 0.531 31 G N 0.884 108.910 108.800 -1.291 0.000 2.527 31 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 31 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 31 G C -0.181 174.643 174.900 -0.127 0.000 1.231 31 G CA -0.799 43.885 45.100 -0.692 0.000 0.838 31 G HN 0.339 nan 8.290 nan 0.000 0.570 32 F N -0.810 119.095 119.950 -0.075 0.000 2.907 32 F HA -0.225 4.302 4.527 0.000 0.000 0.244 32 F C 1.983 177.784 175.800 0.001 0.000 1.007 32 F CA 0.726 58.734 58.000 0.012 0.000 0.872 32 F CB -1.134 37.926 39.000 0.099 0.000 0.767 32 F HN 0.591 nan 8.300 nan 0.000 0.837 33 R N 0.796 121.317 120.500 0.036 0.000 2.159 33 R HA -0.202 4.138 4.340 0.000 0.000 0.237 33 R C 1.905 178.245 176.300 0.067 0.000 1.131 33 R CA 1.769 57.887 56.100 0.030 0.000 0.982 33 R CB -0.269 30.011 30.300 -0.034 0.000 0.868 33 R HN 0.632 nan 8.270 nan 0.000 0.453 34 D N -0.483 119.962 120.400 0.075 0.000 2.333 34 D HA -0.046 4.594 4.640 0.000 0.000 0.208 34 D C 0.361 176.718 176.300 0.095 0.000 0.984 34 D CA 0.307 54.350 54.000 0.071 0.000 0.873 34 D CB 0.002 40.833 40.800 0.051 0.000 0.935 34 D HN -0.143 nan 8.370 nan 0.000 0.521 35 R N 1.158 121.740 120.500 0.138 0.000 2.560 35 R HA 0.456 4.796 4.340 0.000 0.000 0.270 35 R C -2.236 174.127 176.300 0.106 0.000 1.074 35 R CA -2.065 54.108 56.100 0.121 0.000 1.140 35 R CB -0.575 29.809 30.300 0.140 0.000 1.073 35 R HN 0.032 nan 8.270 nan 0.000 0.527 36 P HA -0.018 nan 4.420 nan 0.000 0.267 36 P C 0.121 177.490 177.300 0.115 0.000 1.200 36 P CA 0.153 63.309 63.100 0.092 0.000 0.772 36 P CB 0.442 32.181 31.700 0.064 0.000 0.855 37 H N 1.959 121.057 119.070 0.046 0.000 2.353 37 H HA -0.220 4.336 4.556 0.000 0.000 0.298 37 H C 1.354 176.707 175.328 0.042 0.000 1.103 37 H CA 2.229 58.307 56.048 0.050 0.000 1.293 37 H CB 0.028 29.812 29.762 0.038 0.000 1.372 37 H HN 0.419 nan 8.280 nan 0.000 0.501 38 E N 0.335 120.544 120.200 0.015 0.000 2.085 38 E HA -0.179 4.171 4.350 0.000 0.000 0.194 38 E C 2.276 178.819 176.600 -0.096 0.000 0.994 38 E CA 1.393 57.760 56.400 -0.054 0.000 0.801 38 E CB -0.214 29.494 29.700 0.014 0.000 0.743 38 E HN 0.689 nan 8.360 nan 0.000 0.453 39 E N 0.568 120.731 120.200 -0.062 0.000 2.047 39 E HA -0.171 4.179 4.350 0.000 0.000 0.191 39 E C 2.005 178.538 176.600 -0.112 0.000 0.987 39 E CA 0.800 57.150 56.400 -0.084 0.000 0.799 39 E CB 0.051 29.715 29.700 -0.059 0.000 0.752 39 E HN 0.116 nan 8.360 nan 0.000 0.449 40 R N 0.202 120.664 120.500 -0.063 0.000 2.139 40 R HA -0.205 4.135 4.340 0.000 0.000 0.243 40 R C 2.500 178.760 176.300 -0.065 0.000 1.145 40 R CA 1.672 57.792 56.100 0.034 0.000 0.976 40 R CB -0.263 30.117 30.300 0.134 0.000 0.866 40 R HN 0.351 nan 8.270 nan 0.000 0.449 41 Q N -0.063 119.614 119.800 -0.204 0.000 2.050 41 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 41 Q C 2.239 178.198 176.000 -0.067 0.000 0.980 41 Q CA 1.651 57.354 55.803 -0.166 0.000 0.840 41 Q CB -0.108 28.504 28.738 -0.210 0.000 0.898 41 Q HN 0.388 nan 8.270 nan 0.000 0.424 42 A N 1.080 123.844 122.820 -0.094 0.000 1.845 42 A HA -0.198 4.122 4.320 0.000 0.000 0.215 42 A C 1.977 179.490 177.584 -0.120 0.000 1.195 42 A CA 1.168 53.150 52.037 -0.092 0.000 0.616 42 A CB -0.443 18.498 19.000 -0.098 0.000 0.832 42 A HN 0.157 nan 8.150 nan 0.000 0.443 43 R N -1.231 119.161 120.500 -0.179 0.000 2.133 43 R HA -0.217 4.123 4.340 0.000 0.000 0.245 43 R C 1.910 178.142 176.300 -0.113 0.000 1.137 43 R CA 1.787 57.737 56.100 -0.250 0.000 0.947 43 R CB -1.582 28.396 30.300 -0.536 0.000 0.865 43 R HN 0.607 nan 8.270 nan 0.000 0.437 44 F N 2.202 121.967 119.950 -0.307 0.000 2.027 44 F HA -0.295 4.232 4.527 0.000 0.000 0.297 44 F C 2.542 178.197 175.800 -0.242 0.000 1.129 44 F CA 1.889 59.572 58.000 -0.529 0.000 1.195 44 F CB -0.666 37.854 39.000 -0.799 0.000 0.960 44 F HN 0.068 nan 8.300 nan 0.000 0.485 45 Q N 0.056 119.637 119.800 -0.364 0.000 2.061 45 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 45 Q C 2.026 177.875 176.000 -0.253 0.000 0.984 45 Q CA 1.679 57.273 55.803 -0.349 0.000 0.846 45 Q CB -0.444 28.219 28.738 -0.125 0.000 0.902 45 Q HN 0.552 nan 8.270 nan 0.000 0.421 46 N N 0.873 119.473 118.700 -0.165 0.000 2.018 46 N HA -0.209 4.531 4.740 0.000 0.000 0.196 46 N C 1.756 177.213 175.510 -0.088 0.000 1.043 46 N CA 1.660 54.648 53.050 -0.103 0.000 0.856 46 N CB -0.590 37.848 38.487 -0.081 0.000 1.042 46 N HN 0.245 nan 8.380 nan 0.000 0.423 47 A N 0.913 123.683 122.820 -0.083 0.000 1.940 47 A HA -0.143 4.177 4.320 0.000 0.000 0.219 47 A C 2.760 180.318 177.584 -0.043 0.000 1.176 47 A CA 1.330 53.358 52.037 -0.016 0.000 0.631 47 A CB -1.082 17.960 19.000 0.070 0.000 0.814 47 A HN 0.464 nan 8.150 nan 0.000 0.446 48 C N -1.023 118.145 119.300 -0.221 0.000 2.432 48 C HA -0.093 4.367 4.460 0.000 0.000 0.277 48 C C 2.828 177.759 174.990 -0.099 0.000 1.249 48 C CA 1.195 60.088 59.018 -0.210 0.000 1.725 48 C CB -1.275 26.139 27.740 -0.544 0.000 2.028 48 C HN 0.609 nan 8.230 nan 0.000 0.477 49 R N 0.355 120.789 120.500 -0.110 0.000 2.193 49 R HA -0.097 4.243 4.340 0.000 0.000 0.229 49 R C 1.367 177.673 176.300 0.010 0.000 1.110 49 R CA 0.987 57.055 56.100 -0.053 0.000 0.988 49 R CB -0.312 29.957 30.300 -0.051 0.000 0.871 49 R HN 0.609 nan 8.270 nan 0.000 0.458 50 D N -0.567 119.855 120.400 0.035 0.000 2.355 50 D HA 0.012 4.652 4.640 0.000 0.000 0.218 50 D C 0.873 177.281 176.300 0.179 0.000 1.004 50 D CA 0.883 54.946 54.000 0.105 0.000 0.880 50 D CB 0.537 41.392 40.800 0.092 0.000 0.911 50 D HN 0.429 nan 8.370 nan 0.000 0.528 51 G N 2.017 110.883 108.800 0.109 0.000 2.149 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 51 G C 0.204 175.117 174.900 0.021 0.000 1.018 51 G CA 0.366 45.465 45.100 -0.001 0.000 0.728 51 G HN 0.505 nan 8.290 nan 0.000 0.508 52 R N -2.117 118.443 120.500 0.101 0.000 2.680 52 R HA 0.856 5.196 4.340 0.000 0.000 0.269 52 R C -0.885 175.444 176.300 0.048 0.000 1.026 52 R CA -0.250 55.760 56.100 -0.151 0.000 0.889 52 R CB 1.636 31.914 30.300 -0.038 0.000 1.241 52 R HN 0.857 nan 8.270 nan 0.000 0.463 53 S N 0.225 115.893 115.700 -0.055 0.000 2.627 53 S HA 0.285 4.755 4.470 0.000 0.000 0.268 53 S C -1.883 172.763 174.600 0.076 0.000 1.130 53 S CA -0.851 57.459 58.200 0.184 0.000 0.819 53 S CB 1.782 65.225 63.200 0.405 0.000 1.100 53 S HN 0.713 nan 8.310 nan 0.000 0.465 54 E N 1.248 121.562 120.200 0.191 0.000 2.199 54 E HA 0.683 5.033 4.350 0.000 0.000 0.265 54 E C -1.126 175.466 176.600 -0.012 0.000 0.882 54 E CA -0.439 55.956 56.400 -0.008 0.000 0.759 54 E CB 1.891 31.539 29.700 -0.085 0.000 1.148 54 E HN 0.492 nan 8.360 nan 0.000 0.412 55 I N 1.554 122.035 120.570 -0.148 0.000 2.769 55 I HA 0.617 4.787 4.170 0.000 0.000 0.298 55 I C -0.840 175.155 176.117 -0.202 0.000 1.128 55 I CA -0.983 60.217 61.300 -0.166 0.000 1.031 55 I CB 2.167 40.026 38.000 -0.234 0.000 1.235 55 I HN 0.524 nan 8.210 nan 0.000 0.423 56 A N 4.309 127.039 122.820 -0.151 0.000 2.350 56 A HA 0.758 5.078 4.320 0.000 0.000 0.324 56 A C -1.197 176.329 177.584 -0.096 0.000 1.118 56 A CA -0.365 51.620 52.037 -0.086 0.000 0.783 56 A CB 0.566 19.547 19.000 -0.032 0.000 1.236 56 A HN 0.519 nan 8.150 nan 0.000 0.457 57 F N 2.832 122.822 119.950 0.066 0.000 2.439 57 F HA 0.202 4.729 4.527 0.000 0.000 0.356 57 F C 1.599 177.409 175.800 0.017 0.000 1.161 57 F CA 0.095 58.129 58.000 0.056 0.000 1.151 57 F CB 0.861 39.891 39.000 0.050 0.000 1.222 57 F HN 0.388 nan 8.300 nan 0.000 0.558 58 V N 3.326 123.313 119.914 0.121 0.000 2.250 58 V HA -0.414 3.706 4.120 0.000 0.000 0.250 58 V C 2.348 178.481 176.094 0.065 0.000 1.060 58 V CA 2.418 64.756 62.300 0.064 0.000 1.030 58 V CB -1.013 30.826 31.823 0.026 0.000 0.643 58 V HN 0.905 nan 8.190 nan 0.000 0.445 59 A N 0.401 123.263 122.820 0.070 0.000 1.908 59 A HA -0.235 4.085 4.320 0.000 0.000 0.218 59 A C 2.412 180.018 177.584 0.036 0.000 1.181 59 A CA 2.742 54.803 52.037 0.041 0.000 0.627 59 A CB -0.825 18.190 19.000 0.026 0.000 0.818 59 A HN 0.686 nan 8.150 nan 0.000 0.445 60 T N -5.186 109.401 114.554 0.054 0.000 3.037 60 T HA 0.404 4.754 4.350 0.000 0.000 0.251 60 T C 1.407 176.146 174.700 0.066 0.000 1.079 60 T CA 1.116 63.240 62.100 0.041 0.000 1.067 60 T CB 0.120 68.994 68.868 0.010 0.000 0.948 60 T HN 1.765 nan 8.240 nan 0.000 0.496 61 G N 1.341 110.195 108.800 0.089 0.000 2.147 61 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 61 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 61 G C 0.090 175.055 174.900 0.108 0.000 1.005 61 G CA 0.166 45.312 45.100 0.077 0.000 0.713 61 G HN 0.674 nan 8.290 nan 0.000 0.515 62 T N 1.980 116.639 114.554 0.176 0.000 2.738 62 T HA 0.325 4.675 4.350 0.000 0.000 0.294 62 T C 0.672 175.513 174.700 0.235 0.000 0.914 62 T CA -0.176 62.061 62.100 0.228 0.000 1.052 62 T CB 0.342 69.377 68.868 0.280 0.000 0.897 62 T HN 0.412 nan 8.240 nan 0.000 0.522 63 N N 3.433 122.212 118.700 0.132 0.000 2.493 63 N HA 0.584 5.324 4.740 0.000 0.000 0.275 63 N C -0.798 174.750 175.510 0.062 0.000 1.186 63 N CA -0.467 52.617 53.050 0.057 0.000 0.978 63 N CB 1.251 39.739 38.487 0.002 0.000 1.184 63 N HN 0.393 nan 8.380 nan 0.000 0.487 64 L N 0.581 121.787 121.223 -0.027 0.000 2.505 64 L HA 0.261 4.601 4.340 0.000 0.000 0.259 64 L C -0.749 176.034 176.870 -0.145 0.000 0.952 64 L CA -0.629 54.175 54.840 -0.060 0.000 0.840 64 L CB 2.269 44.283 42.059 -0.075 0.000 1.358 64 L HN 0.384 nan 8.230 nan 0.000 0.409 65 S N 2.630 118.257 115.700 -0.122 0.000 2.489 65 S HA 0.759 5.229 4.470 0.000 0.000 0.291 65 S C -0.534 173.941 174.600 -0.209 0.000 1.151 65 S CA -0.521 57.591 58.200 -0.147 0.000 1.082 65 S CB 1.232 64.372 63.200 -0.101 0.000 1.019 65 S HN 0.300 nan 8.310 nan 0.000 0.492 66 L N 2.771 123.798 121.223 -0.326 0.000 2.342 66 L HA 0.562 4.902 4.340 0.000 0.000 0.271 66 L C -0.252 176.219 176.870 -0.664 0.000 1.008 66 L CA -0.740 53.808 54.840 -0.486 0.000 0.818 66 L CB 1.441 43.109 42.059 -0.651 0.000 1.296 66 L HN 0.397 nan 8.230 nan 0.000 0.427 67 Q N 2.691 122.180 119.800 -0.518 0.000 2.327 67 Q HA 0.385 4.726 4.340 0.000 0.000 0.270 67 Q C -1.362 174.427 176.000 -0.352 0.000 1.022 67 Q CA -0.305 55.297 55.803 -0.335 0.000 0.773 67 Q CB 2.276 31.042 28.738 0.046 0.000 1.251 67 Q HN 0.469 nan 8.270 nan 0.000 0.457 68 F N 3.407 123.222 119.950 -0.225 0.000 2.509 68 F HA 0.418 4.946 4.527 0.000 0.000 0.344 68 F C -0.361 174.933 175.800 -0.842 0.000 1.197 68 F CA -0.374 57.456 58.000 -0.284 0.000 1.294 68 F CB -0.060 38.831 39.000 -0.182 0.000 1.643 68 F HN 0.334 nan 8.300 nan 0.000 0.596 69 F N 0.656 120.447 119.950 -0.266 0.000 2.662 69 F HA 0.556 5.083 4.527 0.000 0.000 0.312 69 F C -2.544 172.804 175.800 -0.753 0.000 1.113 69 F CA -2.795 54.861 58.000 -0.573 0.000 0.951 69 F CB 1.565 40.415 39.000 -0.250 0.000 1.344 69 F HN -0.132 nan 8.300 nan 0.000 0.462 70 P HA 0.295 nan 4.420 nan 0.000 0.281 70 P C -0.924 176.359 177.300 -0.028 0.000 1.249 70 P CA -0.265 62.722 63.100 -0.188 0.000 0.810 70 P CB 1.090 32.766 31.700 -0.041 0.000 1.008 71 A N 2.205 125.040 122.820 0.026 0.000 2.587 71 A HA 0.297 4.617 4.320 0.000 0.000 0.235 71 A C 0.592 178.173 177.584 -0.004 0.000 1.044 71 A CA 1.196 53.243 52.037 0.017 0.000 0.754 71 A CB -1.213 17.801 19.000 0.023 0.000 0.968 71 A HN 0.786 nan 8.150 nan 0.000 0.509 72 S N 0.078 115.764 115.700 -0.023 0.000 2.822 72 S HA 0.280 4.750 4.470 0.000 0.000 0.855 72 S C -0.662 173.896 174.600 -0.071 0.000 0.714 72 S CA 0.811 58.989 58.200 -0.038 0.000 1.577 72 S CB -1.426 61.761 63.200 -0.022 0.000 1.118 72 S HN 2.491 nan 8.310 nan 0.000 0.559 73 W N 1.004 122.246 121.300 -0.095 0.000 3.213 73 W HA 0.882 5.542 4.660 0.000 0.000 0.318 73 W C 0.028 176.474 176.519 -0.121 0.000 1.248 73 W CA 0.761 58.018 57.345 -0.146 0.000 1.187 73 W CB -0.037 29.267 29.460 -0.259 0.000 1.403 73 W HN 2.665 nan 8.180 nan 0.000 0.556 81 P HA 0.488 nan 4.420 nan 0.000 0.274 81 P C -0.490 176.846 177.300 0.060 0.000 1.256 81 P CA -0.410 62.679 63.100 -0.018 0.000 0.795 81 P CB 0.811 32.413 31.700 -0.164 0.000 1.038 82 S N -0.247 115.516 115.700 0.104 0.000 2.651 82 S HA 0.301 4.771 4.470 0.000 0.000 0.291 82 S C 1.135 175.793 174.600 0.097 0.000 1.141 82 S CA -0.639 57.639 58.200 0.130 0.000 1.027 82 S CB 1.524 64.853 63.200 0.215 0.000 1.043 82 S HN 0.348 nan 8.310 nan 0.000 0.530 83 R N 1.293 121.826 120.500 0.055 0.000 2.193 83 R HA -0.002 4.338 4.340 0.000 0.000 0.229 83 R C 2.006 178.305 176.300 -0.003 0.000 1.110 83 R CA 2.056 58.164 56.100 0.014 0.000 0.988 83 R CB -0.649 29.650 30.300 -0.001 0.000 0.871 83 R HN 0.891 nan 8.270 nan 0.000 0.458 84 E N -1.440 118.769 120.200 0.016 0.000 2.106 84 E HA -0.202 4.148 4.350 0.000 0.000 0.192 84 E C 0.875 177.319 176.600 -0.260 0.000 0.984 84 E CA 1.166 57.505 56.400 -0.102 0.000 0.806 84 E CB -0.010 29.639 29.700 -0.087 0.000 0.750 84 E HN 0.479 nan 8.360 nan 0.000 0.458 85 Y N -0.824 119.476 120.300 0.001 0.000 2.441 85 Y HA 0.150 4.700 4.550 0.000 0.000 0.288 85 Y C 0.504 176.325 175.900 -0.132 0.000 1.118 85 Y CA 0.134 58.231 58.100 -0.006 0.000 1.215 85 Y CB 1.089 39.556 38.460 0.012 0.000 1.118 85 Y HN -0.192 nan 8.280 nan 0.000 0.547 86 V N 1.541 121.438 119.914 -0.029 0.000 2.289 86 V HA 0.182 4.303 4.120 0.000 0.000 0.272 86 V C -1.132 174.922 176.094 -0.066 0.000 1.026 86 V CA -0.834 61.370 62.300 -0.161 0.000 0.807 86 V CB 0.929 32.645 31.823 -0.180 0.000 1.044 86 V HN 0.049 nan 8.190 nan 0.000 0.443 87 D N 3.890 124.272 120.400 -0.029 0.000 2.412 87 D HA 0.360 5.000 4.640 0.000 0.000 0.224 87 D C 0.601 176.915 176.300 0.024 0.000 1.093 87 D CA -0.125 53.874 54.000 -0.003 0.000 0.850 87 D CB 1.789 42.587 40.800 -0.003 0.000 1.046 87 D HN 0.368 nan 8.370 nan 0.000 0.507 88 L N 2.793 124.014 121.223 -0.002 0.000 2.463 88 L HA 0.082 4.422 4.340 0.000 0.000 0.219 88 L C 1.846 178.713 176.870 -0.004 0.000 1.088 88 L CA 0.243 55.089 54.840 0.010 0.000 0.849 88 L CB 0.351 42.407 42.059 -0.005 0.000 1.012 88 L HN 0.370 nan 8.230 nan 0.000 0.468 89 E N 0.250 120.432 120.200 -0.030 0.000 2.004 89 E HA -0.212 4.138 4.350 0.000 0.000 0.193 89 E C 1.649 178.200 176.600 -0.082 0.000 0.985 89 E CA 0.697 57.069 56.400 -0.048 0.000 0.832 89 E CB -0.175 29.494 29.700 -0.051 0.000 0.787 89 E HN 0.158 nan 8.360 nan 0.000 0.466 90 R N 1.319 121.741 120.500 -0.130 0.000 2.506 90 R HA -0.325 4.015 4.340 0.000 0.000 0.216 90 R C 0.293 176.460 176.300 -0.222 0.000 0.900 90 R CA 2.368 58.332 56.100 -0.226 0.000 0.778 90 R CB -0.234 29.826 30.300 -0.400 0.000 0.885 90 R HN 0.307 nan 8.270 nan 0.000 0.408 91 E N -1.571 118.529 120.200 -0.166 0.000 2.335 91 E HA 0.528 4.878 4.350 0.000 0.000 0.280 91 E C -1.794 174.791 176.600 -0.024 0.000 0.918 91 E CA -0.170 56.168 56.400 -0.103 0.000 0.765 91 E CB 1.815 31.448 29.700 -0.113 0.000 1.218 91 E HN 0.441 nan 8.360 nan 0.000 0.425 92 A N 1.976 124.781 122.820 -0.026 0.000 2.302 92 A HA 0.685 5.005 4.320 0.000 0.000 0.285 92 A C 1.101 178.691 177.584 0.010 0.000 1.105 92 A CA 0.437 52.472 52.037 -0.002 0.000 0.816 92 A CB 0.498 19.491 19.000 -0.011 0.000 1.067 92 A HN 1.276 nan 8.150 nan 0.000 0.489 93 G N 0.086 108.904 108.800 0.030 0.000 2.225 93 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 93 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 93 G C 0.095 175.042 174.900 0.078 0.000 0.988 93 G CA 0.769 45.895 45.100 0.042 0.000 0.625 93 G HN 1.483 nan 8.290 nan 0.000 0.527 94 K N -1.061 119.400 120.400 0.101 0.000 2.527 94 K HA 0.784 5.104 4.320 0.000 0.000 0.260 94 K C -1.285 175.456 176.600 0.236 0.000 0.937 94 K CA -0.974 55.417 56.287 0.174 0.000 0.826 94 K CB 2.958 35.542 32.500 0.141 0.000 1.359 94 K HN 0.577 nan 8.250 nan 0.000 0.434 95 V N 2.455 122.526 119.914 0.262 0.000 2.547 95 V HA 0.459 4.579 4.120 0.000 0.000 0.299 95 V C -1.591 174.666 176.094 0.271 0.000 1.040 95 V CA -0.507 61.944 62.300 0.252 0.000 0.913 95 V CB 0.936 32.854 31.823 0.159 0.000 0.992 95 V HN 0.687 nan 8.190 nan 0.000 0.449 96 Y N 6.001 126.348 120.300 0.078 0.000 2.331 96 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 96 Y C 0.082 175.984 175.900 0.003 0.000 0.992 96 Y CA -0.463 57.694 58.100 0.095 0.000 1.121 96 Y CB 1.633 40.123 38.460 0.049 0.000 1.184 96 Y HN 0.490 nan 8.280 nan 0.000 0.469 97 L N 3.323 124.617 121.223 0.119 0.000 2.323 97 L HA 0.676 5.016 4.340 0.000 0.000 0.265 97 L C -0.669 176.330 176.870 0.215 0.000 1.012 97 L CA -1.117 53.737 54.840 0.023 0.000 0.820 97 L CB 2.262 44.279 42.059 -0.069 0.000 1.334 97 L HN 0.400 nan 8.230 nan 0.000 0.427 98 K N 1.213 121.785 120.400 0.286 0.000 2.535 98 K HA 0.821 5.141 4.320 0.000 0.000 0.250 98 K C -1.923 175.108 176.600 0.719 0.000 0.948 98 K CA -0.476 56.036 56.287 0.375 0.000 0.796 98 K CB 2.144 34.640 32.500 -0.007 0.000 1.216 98 K HN 0.723 nan 8.250 nan 0.000 0.432 99 A N 5.459 128.682 122.820 0.671 0.000 2.446 99 A HA 0.510 4.830 4.320 0.000 0.000 0.282 99 A C -2.858 174.960 177.584 0.389 0.000 1.102 99 A CA -1.326 51.028 52.037 0.528 0.000 0.737 99 A CB 1.308 20.534 19.000 0.377 0.000 1.212 99 A HN 0.460 nan 8.150 nan 0.000 0.434 100 P HA 0.617 nan 4.420 nan 0.000 0.286 100 P C -0.600 176.794 177.300 0.157 0.000 1.261 100 P CA -0.178 63.053 63.100 0.217 0.000 0.821 100 P CB 1.550 33.366 31.700 0.193 0.000 1.013 101 M N 0.983 120.667 119.600 0.140 0.000 2.833 101 M HA 0.474 4.954 4.480 0.000 0.000 0.270 101 M C -2.004 174.365 176.300 0.114 0.000 1.209 101 M CA -0.994 54.375 55.300 0.115 0.000 0.826 101 M CB 1.556 34.235 32.600 0.132 0.000 1.657 101 M HN 0.018 nan 8.290 nan 0.000 0.492 102 I N 2.922 123.554 120.570 0.104 0.000 2.330 102 I HA 0.325 4.495 4.170 0.000 0.000 0.286 102 I C -1.129 175.086 176.117 0.163 0.000 1.025 102 I CA -0.778 60.591 61.300 0.114 0.000 1.197 102 I CB 1.470 39.517 38.000 0.079 0.000 1.358 102 I HN 0.485 nan 8.210 nan 0.000 0.467 103 L N 8.316 129.691 121.223 0.254 0.000 2.255 103 L HA 0.433 4.773 4.340 0.000 0.000 0.289 103 L C 0.345 177.450 176.870 0.392 0.000 1.046 103 L CA 0.140 55.185 54.840 0.341 0.000 0.816 103 L CB -0.027 42.340 42.059 0.512 0.000 1.197 103 L HN 0.506 nan 8.230 nan 0.000 0.427 104 N N 4.417 123.249 118.700 0.220 0.000 2.727 104 N HA -0.211 4.529 4.740 0.000 0.000 0.249 104 N C 0.969 176.615 175.510 0.226 0.000 1.048 104 N CA 1.273 54.425 53.050 0.171 0.000 0.714 104 N CB -1.338 37.215 38.487 0.111 0.000 0.959 104 N HN 1.169 nan 8.380 nan 0.000 0.544 105 G N -2.541 106.363 108.800 0.173 0.000 2.162 105 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 105 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 105 G C 0.029 175.021 174.900 0.153 0.000 0.976 105 G CA 0.811 45.996 45.100 0.141 0.000 0.655 105 G HN 1.410 nan 8.290 nan 0.000 0.533 106 V N -0.533 119.500 119.914 0.198 0.000 2.588 106 V HA 0.693 4.813 4.120 0.000 0.000 0.304 106 V C 0.537 176.690 176.094 0.097 0.000 1.042 106 V CA -0.784 61.603 62.300 0.145 0.000 0.877 106 V CB 1.543 33.416 31.823 0.084 0.000 0.996 106 V HN 0.638 nan 8.190 nan 0.000 0.425 107 C N 6.849 126.142 119.300 -0.012 0.000 2.629 107 C HA 0.636 5.096 4.460 0.000 0.000 0.410 107 C C 0.575 175.445 174.990 -0.201 0.000 1.339 107 C CA 0.225 59.181 59.018 -0.103 0.000 1.810 107 C CB -0.854 26.770 27.740 -0.192 0.000 2.549 107 C HN 1.140 nan 8.230 nan 0.000 0.589 108 V N 2.519 122.403 119.914 -0.050 0.000 3.182 108 V HA 0.784 4.904 4.120 0.000 0.000 0.308 108 V C -0.889 175.245 176.094 0.067 0.000 1.240 108 V CA -0.896 61.381 62.300 -0.038 0.000 1.063 108 V CB 2.025 33.937 31.823 0.148 0.000 1.076 108 V HN 0.647 nan 8.190 nan 0.000 0.446 109 I N 0.970 121.602 120.570 0.103 0.000 2.533 109 I HA 0.400 4.570 4.170 0.000 0.000 0.290 109 I C -1.523 174.757 176.117 0.271 0.000 1.056 109 I CA -0.193 61.221 61.300 0.190 0.000 1.057 109 I CB 2.211 40.281 38.000 0.116 0.000 1.240 109 I HN 0.920 nan 8.210 nan 0.000 0.423 110 W N 7.773 129.192 121.300 0.198 0.000 2.331 110 W HA 0.466 5.126 4.660 0.000 0.000 0.306 110 W C -0.804 175.836 176.519 0.201 0.000 1.162 110 W CA -0.375 57.111 57.345 0.234 0.000 1.232 110 W CB 0.849 30.456 29.460 0.245 0.000 1.235 110 W HN 0.283 nan 8.180 nan 0.000 0.479 111 K N 5.423 125.536 120.400 -0.478 0.000 2.463 111 K HA 0.749 5.069 4.320 0.000 0.000 0.255 111 K C -0.224 175.843 176.600 -0.888 0.000 0.942 111 K CA -0.802 55.227 56.287 -0.430 0.000 0.814 111 K CB 1.844 34.252 32.500 -0.153 0.000 1.122 111 K HN 0.650 nan 8.250 nan 0.000 0.425 112 G N 2.124 110.426 108.800 -0.829 0.000 2.608 112 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 112 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 112 G C -2.022 172.703 174.900 -0.293 0.000 1.425 112 G CA -0.905 43.763 45.100 -0.719 0.000 0.787 112 G HN 0.563 nan 8.290 nan 0.000 0.484 113 W N -0.445 120.628 121.300 -0.379 0.000 2.882 113 W HA 0.854 5.514 4.660 0.000 0.000 0.345 113 W C -1.848 174.558 176.519 -0.187 0.000 1.125 113 W CA -1.553 55.489 57.345 -0.504 0.000 1.167 113 W CB 1.318 30.064 29.460 -1.189 0.000 1.431 113 W HN 0.457 nan 8.180 nan 0.000 0.543 114 I N 1.900 122.647 120.570 0.295 0.000 2.656 114 I HA 0.044 4.214 4.170 0.000 0.000 0.292 114 I C -0.460 175.852 176.117 0.324 0.000 1.144 114 I CA -0.598 60.827 61.300 0.207 0.000 1.038 114 I CB 2.314 40.342 38.000 0.046 0.000 1.244 114 I HN 0.342 nan 8.210 nan 0.000 0.420 115 D N 6.877 127.465 120.400 0.313 0.000 2.346 115 D HA 0.094 4.734 4.640 0.000 0.000 0.260 115 D C 0.939 177.299 176.300 0.101 0.000 1.252 115 D CA 0.116 54.254 54.000 0.230 0.000 0.895 115 D CB 1.061 41.999 40.800 0.230 0.000 1.097 115 D HN 0.457 nan 8.370 nan 0.000 0.489 116 L N 2.931 124.226 121.223 0.120 0.000 2.551 116 L HA -0.143 4.197 4.340 0.000 0.000 0.230 116 L C 2.250 179.155 176.870 0.059 0.000 1.163 116 L CA 0.642 55.546 54.840 0.106 0.000 0.826 116 L CB -0.268 41.873 42.059 0.135 0.000 0.943 116 L HN 0.484 nan 8.230 nan 0.000 0.452 117 Q N 0.147 119.992 119.800 0.076 0.000 2.481 117 Q HA 0.021 4.361 4.340 0.000 0.000 0.219 117 Q C 2.211 178.323 176.000 0.186 0.000 0.920 117 Q CA 0.431 56.300 55.803 0.111 0.000 0.915 117 Q CB 0.402 29.199 28.738 0.097 0.000 1.057 117 Q HN 0.449 nan 8.270 nan 0.000 0.581 118 R N 0.164 120.741 120.500 0.129 0.000 2.153 118 R HA 0.147 4.487 4.340 0.000 0.000 0.218 118 R C 0.988 177.366 176.300 0.130 0.000 1.072 118 R CA 0.627 56.801 56.100 0.124 0.000 0.990 118 R CB 0.174 30.521 30.300 0.077 0.000 0.889 118 R HN 0.188 nan 8.270 nan 0.000 0.452 119 L N 1.610 122.839 121.223 0.011 0.000 4.192 119 L HA -0.199 4.141 4.340 0.000 0.000 0.403 119 L C -0.871 175.931 176.870 -0.114 0.000 1.163 119 L CA 0.530 55.280 54.840 -0.150 0.000 0.937 119 L CB -1.656 40.373 42.059 -0.050 0.000 2.134 119 L HN 0.430 nan 8.230 nan 0.000 0.754 120 D N -1.374 118.983 120.400 -0.071 0.000 2.714 120 D HA 0.869 5.509 4.640 0.000 0.000 0.278 120 D C 0.453 176.641 176.300 -0.185 0.000 1.102 120 D CA 0.206 54.148 54.000 -0.097 0.000 1.108 120 D CB 1.885 42.654 40.800 -0.053 0.000 1.444 120 D HN 0.026 nan 8.370 nan 0.000 0.568 121 G N -1.541 107.048 108.800 -0.351 0.000 2.552 121 G HA2 0.430 4.390 3.960 0.000 0.000 0.137 121 G HA3 0.430 4.390 3.960 0.000 0.000 0.137 121 G C -1.558 172.755 174.900 -0.979 0.000 1.135 121 G CA -0.551 43.994 45.100 -0.924 0.000 1.047 121 G HN 0.447 nan 8.290 nan 0.000 0.501 122 M N 0.170 118.896 119.600 -1.457 0.000 2.531 122 M HA 0.755 5.235 4.480 0.000 0.000 0.286 122 M C -0.016 175.854 176.300 -0.716 0.000 1.232 122 M CA -0.243 54.549 55.300 -0.846 0.000 0.877 122 M CB 1.278 33.508 32.600 -0.617 0.000 1.726 122 M HN 1.735 nan 8.290 nan 0.000 0.463 123 G N 0.575 109.146 108.800 -0.382 0.000 2.506 123 G HA2 0.744 4.704 3.960 0.000 0.000 0.292 123 G HA3 0.744 4.704 3.960 0.000 0.000 0.292 123 G C -1.577 173.249 174.900 -0.123 0.000 1.425 123 G CA -0.261 44.562 45.100 -0.460 0.000 0.788 123 G HN 1.294 nan 8.290 nan 0.000 0.490 124 C N -1.629 117.529 119.300 -0.236 0.000 3.284 124 C HA 0.845 5.305 4.460 0.000 0.000 0.348 124 C C -1.638 173.337 174.990 -0.025 0.000 1.448 124 C CA -1.007 58.022 59.018 0.017 0.000 1.223 124 C CB 0.625 28.353 27.740 -0.020 0.000 1.588 124 C HN 0.888 nan 8.230 nan 0.000 0.451 125 L N 1.653 122.937 121.223 0.103 0.000 2.325 125 L HA 0.727 5.067 4.340 0.000 0.000 0.278 125 L C 0.044 177.099 176.870 0.308 0.000 1.023 125 L CA 0.448 55.444 54.840 0.260 0.000 0.811 125 L CB 1.318 43.594 42.059 0.362 0.000 1.249 125 L HN 0.903 nan 8.230 nan 0.000 0.431 126 E N 1.890 122.222 120.200 0.219 0.000 2.234 126 E HA 0.240 4.590 4.350 0.000 0.000 0.266 126 E C -1.449 175.045 176.600 -0.177 0.000 0.877 126 E CA -0.855 55.613 56.400 0.114 0.000 0.758 126 E CB 1.696 31.431 29.700 0.059 0.000 1.170 126 E HN 0.362 nan 8.360 nan 0.000 0.415 127 F N 3.510 123.026 119.950 -0.724 0.000 2.543 127 F HA 0.037 4.564 4.527 0.000 0.000 0.375 127 F C 0.386 175.958 175.800 -0.379 0.000 1.075 127 F CA -0.042 57.390 58.000 -0.948 0.000 1.225 127 F CB 0.566 38.983 39.000 -0.972 0.000 1.099 127 F HN 0.301 nan 8.300 nan 0.000 0.561 128 D N 5.254 125.160 120.400 -0.824 0.000 2.564 128 D HA 0.037 4.677 4.640 0.000 0.000 0.226 128 D C 1.107 176.910 176.300 -0.828 0.000 1.149 128 D CA -0.134 53.515 54.000 -0.586 0.000 0.994 128 D CB 0.261 40.859 40.800 -0.337 0.000 1.029 128 D HN 0.719 nan 8.370 nan 0.000 0.517 129 E N 1.724 121.507 120.200 -0.696 0.000 2.160 129 E HA -0.242 4.108 4.350 0.000 0.000 0.195 129 E C 1.467 177.924 176.600 -0.239 0.000 0.991 129 E CA 1.300 57.435 56.400 -0.442 0.000 0.810 129 E CB -0.162 29.546 29.700 0.013 0.000 0.742 129 E HN 0.556 nan 8.360 nan 0.000 0.466 130 E N 0.376 120.470 120.200 -0.177 0.000 2.012 130 E HA -0.225 4.125 4.350 0.000 0.000 0.197 130 E C 2.189 178.724 176.600 -0.109 0.000 1.007 130 E CA 1.319 57.661 56.400 -0.097 0.000 0.816 130 E CB 0.029 29.694 29.700 -0.059 0.000 0.762 130 E HN 0.114 nan 8.360 nan 0.000 0.451 131 R N -0.012 120.405 120.500 -0.138 0.000 2.094 131 R HA -0.165 4.175 4.340 0.000 0.000 0.239 131 R C 2.327 178.551 176.300 -0.126 0.000 1.137 131 R CA 1.263 57.294 56.100 -0.114 0.000 0.943 131 R CB -1.037 29.194 30.300 -0.115 0.000 0.850 131 R HN 0.286 nan 8.270 nan 0.000 0.433 132 A N 1.442 124.126 122.820 -0.226 0.000 1.986 132 A HA -0.283 4.037 4.320 0.000 0.000 0.220 132 A C 2.184 179.738 177.584 -0.050 0.000 1.171 132 A CA 2.027 53.969 52.037 -0.158 0.000 0.640 132 A CB -0.465 18.370 19.000 -0.275 0.000 0.811 132 A HN 0.446 nan 8.150 nan 0.000 0.451 133 Q N -0.159 119.609 119.800 -0.053 0.000 2.172 133 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 133 Q C 1.776 177.770 176.000 -0.010 0.000 0.964 133 Q CA 2.034 57.830 55.803 -0.011 0.000 0.855 133 Q CB -0.422 28.312 28.738 -0.008 0.000 0.918 133 Q HN 0.734 nan 8.270 nan 0.000 0.444 134 Q N -0.038 119.749 119.800 -0.021 0.000 2.432 134 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 134 Q C 0.148 176.144 176.000 -0.007 0.000 0.945 134 Q CA 0.184 55.980 55.803 -0.012 0.000 0.924 134 Q CB 0.321 29.050 28.738 -0.014 0.000 1.016 134 Q HN 0.323 nan 8.270 nan 0.000 0.503 135 E N 0.000 120.195 120.200 -0.008 0.000 2.725 135 E HA 0.000 4.350 4.350 0.000 0.000 0.291 135 E CA 0.000 56.401 56.400 0.001 0.000 0.976 135 E CB 0.000 29.701 29.700 0.002 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440