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 3moq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYVFF AEDVGSNKGA DATA SEQUENCE IIGLMVGGVV IGGEKGAGTA LTVKAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.744 177.584 0.267 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 W N 0.921 122.203 121.300 -0.029 0.000 3.118 2 W HA 0.707 5.364 4.660 -0.005 0.000 0.328 2 W C -2.097 174.427 176.519 0.008 0.000 1.239 2 W CA -1.196 56.150 57.345 0.001 0.000 1.176 2 W CB 0.837 30.292 29.460 -0.008 0.000 1.433 2 W HN 0.664 nan 8.180 nan 0.000 0.562 3 V N 2.681 122.596 119.914 0.002 0.000 2.350 3 V HA 0.083 4.199 4.120 -0.006 0.000 0.276 3 V C -0.492 175.443 176.094 -0.266 0.000 1.028 3 V CA -0.042 62.143 62.300 -0.192 0.000 0.860 3 V CB 1.054 32.854 31.823 -0.038 0.000 0.990 3 V HN 0.462 nan 8.190 nan 0.000 0.453 4 D N 4.592 124.636 120.400 -0.594 0.000 2.441 4 D HA 0.155 4.791 4.640 -0.006 0.000 0.221 4 D C -0.023 176.154 176.300 -0.204 0.000 1.156 4 D CA 0.052 53.760 54.000 -0.487 0.000 0.896 4 D CB 0.737 41.077 40.800 -0.767 0.000 1.028 4 D HN 0.613 nan 8.370 nan 0.000 0.509 5 Q N 2.495 122.256 119.800 -0.064 0.000 2.278 5 Q HA 0.469 4.805 4.340 -0.006 0.000 0.257 5 Q C -0.883 175.125 176.000 0.014 0.000 0.928 5 Q CA -0.523 55.253 55.803 -0.044 0.000 0.932 5 Q CB 0.867 29.598 28.738 -0.012 0.000 1.221 5 Q HN 0.493 nan 8.270 nan 0.000 0.434 6 T N 1.615 116.171 114.554 0.005 0.000 2.909 6 T HA 0.653 5.000 4.350 -0.006 0.000 0.299 6 T C -2.793 171.920 174.700 0.021 0.000 1.073 6 T CA -1.879 60.233 62.100 0.020 0.000 0.999 6 T CB 1.810 70.682 68.868 0.007 0.000 1.098 6 T HN 0.407 nan 8.240 nan 0.000 0.477 7 P HA 0.400 nan 4.420 nan 0.000 0.279 7 P C 0.444 177.772 177.300 0.046 0.000 1.252 7 P CA -0.686 62.431 63.100 0.028 0.000 0.811 7 P CB 1.190 32.899 31.700 0.015 0.000 1.035 8 R N -0.352 120.178 120.500 0.050 0.000 2.115 8 R HA 0.049 4.386 4.340 -0.006 0.000 0.226 8 R C 1.050 177.387 176.300 0.061 0.000 1.100 8 R CA 1.130 57.267 56.100 0.061 0.000 0.980 8 R CB -0.678 29.656 30.300 0.057 0.000 0.875 8 R HN 0.498 nan 8.270 nan 0.000 0.445 9 T N -0.622 113.960 114.554 0.047 0.000 2.900 9 T HA 0.703 5.049 4.350 -0.006 0.000 0.295 9 T C -1.778 172.941 174.700 0.031 0.000 1.044 9 T CA -0.545 61.581 62.100 0.044 0.000 0.995 9 T CB 1.751 70.641 68.868 0.037 0.000 1.072 9 T HN 0.192 nan 8.240 nan 0.000 0.473 10 A N 2.139 124.977 122.820 0.029 0.000 2.520 10 A HA 0.744 5.060 4.320 -0.006 0.000 0.298 10 A C -0.483 177.109 177.584 0.014 0.000 1.051 10 A CA -0.699 51.344 52.037 0.011 0.000 0.690 10 A CB 2.013 21.006 19.000 -0.011 0.000 1.281 10 A HN 0.803 nan 8.150 nan 0.000 0.402 11 T N 2.023 116.581 114.554 0.006 0.000 2.840 11 T HA 0.632 4.978 4.350 -0.006 0.000 0.287 11 T C -1.010 173.688 174.700 -0.003 0.000 0.991 11 T CA -0.485 61.619 62.100 0.007 0.000 0.964 11 T CB 0.376 69.251 68.868 0.011 0.000 0.954 11 T HN 0.561 nan 8.240 nan 0.000 0.438 12 K N 3.161 123.558 120.400 -0.005 0.000 2.443 12 K HA 0.447 4.763 4.320 -0.006 0.000 0.251 12 K C -0.622 175.973 176.600 -0.009 0.000 0.972 12 K CA -0.820 55.458 56.287 -0.014 0.000 0.833 12 K CB 2.512 34.995 32.500 -0.028 0.000 1.317 12 K HN 0.818 nan 8.250 nan 0.000 0.441 13 E N 0.830 121.022 120.200 -0.013 0.000 2.242 13 E HA 0.176 4.522 4.350 -0.006 0.000 0.275 13 E C -0.630 175.961 176.600 -0.015 0.000 1.002 13 E CA -0.543 55.851 56.400 -0.010 0.000 0.841 13 E CB 0.968 30.661 29.700 -0.011 0.000 1.109 13 E HN 0.557 nan 8.360 nan 0.000 0.394 14 T N 1.358 115.906 114.554 -0.010 0.000 2.933 14 T HA 0.256 4.603 4.350 -0.006 0.000 0.306 14 T C 1.138 175.826 174.700 -0.021 0.000 1.045 14 T CA 0.250 62.342 62.100 -0.013 0.000 1.143 14 T CB 0.556 69.419 68.868 -0.008 0.000 1.003 14 T HN 0.922 nan 8.240 nan 0.000 0.540 15 G N 2.218 111.000 108.800 -0.029 0.000 2.234 15 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.235 15 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.235 15 G C 0.029 174.903 174.900 -0.042 0.000 0.997 15 G CA 0.221 45.300 45.100 -0.035 0.000 0.623 15 G HN 0.897 nan 8.290 nan 0.000 0.514 16 E N 0.547 120.723 120.200 -0.041 0.000 2.620 16 E HA 0.570 4.917 4.350 -0.006 0.000 0.255 16 E C 0.761 177.322 176.600 -0.065 0.000 1.346 16 E CA 0.307 56.678 56.400 -0.047 0.000 1.013 16 E CB 0.659 30.335 29.700 -0.040 0.000 1.131 16 E HN 0.599 nan 8.360 nan 0.000 0.608 17 S N -0.167 115.492 115.700 -0.070 0.000 2.634 17 S HA 0.625 5.091 4.470 -0.006 0.000 0.296 17 S C -1.039 173.505 174.600 -0.095 0.000 1.104 17 S CA -0.984 57.161 58.200 -0.091 0.000 0.920 17 S CB 1.143 64.290 63.200 -0.088 0.000 1.111 17 S HN 0.395 nan 8.310 nan 0.000 0.493 18 L N 1.429 122.578 121.223 -0.125 0.000 2.408 18 L HA 0.613 4.949 4.340 -0.006 0.000 0.268 18 L C -1.251 175.533 176.870 -0.144 0.000 0.986 18 L CA -0.324 54.438 54.840 -0.132 0.000 0.820 18 L CB 2.316 44.269 42.059 -0.177 0.000 1.303 18 L HN 0.940 nan 8.230 nan 0.000 0.411 19 T N 5.428 119.914 114.554 -0.114 0.000 2.779 19 T HA 0.568 4.914 4.350 -0.006 0.000 0.280 19 T C -0.201 174.443 174.700 -0.094 0.000 0.987 19 T CA -0.211 61.821 62.100 -0.114 0.000 0.966 19 T CB 1.304 70.125 68.868 -0.079 0.000 0.933 19 T HN 0.341 nan 8.240 nan 0.000 0.442 20 I N 3.877 124.384 120.570 -0.106 0.000 2.404 20 I HA 0.370 4.536 4.170 -0.006 0.000 0.293 20 I C 0.005 176.150 176.117 0.046 0.000 0.992 20 I CA -0.836 60.462 61.300 -0.005 0.000 1.149 20 I CB 1.264 39.318 38.000 0.090 0.000 1.315 20 I HN 0.454 nan 8.210 nan 0.000 0.446 21 N N 5.193 123.908 118.700 0.025 0.000 2.362 21 N HA 0.504 5.240 4.740 -0.006 0.000 0.298 21 N C -1.425 174.013 175.510 -0.120 0.000 1.048 21 N CA -0.370 52.663 53.050 -0.030 0.000 0.858 21 N CB 2.285 40.745 38.487 -0.044 0.000 1.218 21 N HN 0.465 nan 8.380 nan 0.000 0.488 22 c N 1.496 119.901 118.600 -0.325 0.000 2.498 22 c HA 0.617 5.183 4.570 -0.006 0.000 0.316 22 c C -0.090 173.744 174.090 -0.427 0.000 1.209 22 c CA -0.628 55.380 56.329 -0.535 0.000 1.518 22 c CB 1.268 43.136 42.510 -1.070 0.000 2.147 22 c HN 0.393 nan 8.230 nan 0.000 0.483 23 V N 4.117 123.858 119.914 -0.288 0.000 2.577 23 V HA 0.380 4.496 4.120 -0.006 0.000 0.303 23 V C -0.249 175.709 176.094 -0.228 0.000 1.042 23 V CA -0.488 61.700 62.300 -0.187 0.000 0.872 23 V CB 1.844 33.544 31.823 -0.204 0.000 0.998 23 V HN 0.786 nan 8.190 nan 0.000 0.423 24 L N 6.293 127.464 121.223 -0.086 0.000 2.407 24 L HA 0.423 4.759 4.340 -0.006 0.000 0.282 24 L C 0.268 176.988 176.870 -0.249 0.000 1.110 24 L CA 0.084 54.849 54.840 -0.125 0.000 0.863 24 L CB 0.046 42.116 42.059 0.018 0.000 1.207 24 L HN 0.679 nan 8.230 nan 0.000 0.454 25 R N 2.887 123.118 120.500 -0.448 0.000 2.720 25 R HA 0.181 4.518 4.340 -0.006 0.000 0.272 25 R C -0.225 175.939 176.300 -0.227 0.000 0.991 25 R CA -0.804 55.037 56.100 -0.432 0.000 1.010 25 R CB 1.028 30.871 30.300 -0.761 0.000 1.141 25 R HN 0.624 nan 8.270 nan 0.000 0.494 26 D N 0.154 120.497 120.400 -0.095 0.000 2.697 26 D HA -0.210 4.426 4.640 -0.006 0.000 0.235 26 D C -1.602 174.576 176.300 -0.202 0.000 1.167 26 D CA 1.071 55.044 54.000 -0.045 0.000 0.656 26 D CB -0.349 40.533 40.800 0.136 0.000 1.025 26 D HN 0.668 nan 8.370 nan 0.000 0.419 27 A N 0.072 122.680 122.820 -0.353 0.000 2.414 27 A HA 0.632 4.949 4.320 -0.006 0.000 0.306 27 A C 0.995 178.187 177.584 -0.653 0.000 1.054 27 A CA 0.075 51.666 52.037 -0.744 0.000 0.724 27 A CB 1.632 20.029 19.000 -1.005 0.000 1.267 27 A HN 0.508 nan 8.150 nan 0.000 0.418 28 S N 0.762 116.001 115.700 -0.768 0.000 2.501 28 S HA 0.213 4.680 4.470 -0.006 0.000 0.220 28 S C 0.403 174.859 174.600 -0.240 0.000 0.997 28 S CA 0.315 58.294 58.200 -0.369 0.000 0.919 28 S CB -0.669 62.412 63.200 -0.198 0.000 0.778 28 S HN 0.849 nan 8.310 nan 0.000 0.523 29 F N 1.415 121.333 119.950 -0.053 0.000 2.380 29 F HA 0.783 5.306 4.527 -0.007 0.000 0.321 29 F C 0.441 176.232 175.800 -0.014 0.000 1.103 29 F CA -1.650 56.349 58.000 -0.003 0.000 1.067 29 F CB 0.307 39.337 39.000 0.050 0.000 1.265 29 F HN -0.170 nan 8.300 nan 0.000 0.517 30 E N 0.791 121.162 120.200 0.286 0.000 2.312 30 E HA 0.270 4.617 4.350 -0.006 0.000 0.259 30 E C -0.955 175.778 176.600 0.221 0.000 1.122 30 E CA -0.928 55.581 56.400 0.181 0.000 0.922 30 E CB 1.817 31.588 29.700 0.118 0.000 1.109 30 E HN 0.625 nan 8.360 nan 0.000 0.442 31 L N 2.069 123.375 121.223 0.139 0.000 2.325 31 L HA 0.099 4.436 4.340 -0.006 0.000 0.284 31 L C 1.083 177.994 176.870 0.068 0.000 1.089 31 L CA 0.583 55.488 54.840 0.108 0.000 0.836 31 L CB 0.287 42.377 42.059 0.051 0.000 1.184 31 L HN 0.438 nan 8.230 nan 0.000 0.444 32 K N 2.274 122.723 120.400 0.083 0.000 2.121 32 K HA 0.089 4.405 4.320 -0.006 0.000 0.203 32 K C -0.026 176.582 176.600 0.013 0.000 1.041 32 K CA 0.472 56.785 56.287 0.043 0.000 0.969 32 K CB 0.376 32.899 32.500 0.037 0.000 0.799 32 K HN 0.750 nan 8.250 nan 0.000 0.456 33 D N -0.767 119.656 120.400 0.038 0.000 2.610 33 D HA 0.243 4.879 4.640 -0.006 0.000 0.271 33 D C -1.441 174.852 176.300 -0.011 0.000 1.174 33 D CA -0.241 53.784 54.000 0.040 0.000 0.949 33 D CB 2.219 43.068 40.800 0.081 0.000 1.430 33 D HN 0.229 nan 8.370 nan 0.000 0.467 34 T N -2.140 112.394 114.554 -0.034 0.000 2.883 34 T HA 0.840 5.186 4.350 -0.006 0.000 0.301 34 T C -0.167 174.529 174.700 -0.007 0.000 1.158 34 T CA -0.818 61.112 62.100 -0.284 0.000 1.007 34 T CB 1.730 70.245 68.868 -0.589 0.000 1.186 34 T HN 0.435 nan 8.240 nan 0.000 0.499 35 G N -0.408 108.296 108.800 -0.159 0.000 2.660 35 G HA2 0.637 4.593 3.960 -0.006 0.000 0.294 35 G HA3 0.637 4.593 3.960 -0.006 0.000 0.294 35 G C -2.369 172.190 174.900 -0.568 0.000 1.369 35 G CA -1.026 43.973 45.100 -0.167 0.000 0.912 35 G HN 0.694 nan 8.290 nan 0.000 0.479 36 W N -0.253 120.708 121.300 -0.566 0.000 2.915 36 W HA 0.702 5.361 4.660 -0.001 0.000 0.337 36 W C -1.308 174.718 176.519 -0.822 0.000 1.102 36 W CA -0.656 56.411 57.345 -0.463 0.000 1.224 36 W CB 2.128 31.501 29.460 -0.145 0.000 1.416 36 W HN 0.503 nan 8.180 nan 0.000 0.503 37 Y N 0.955 121.402 120.300 0.245 0.000 2.581 37 Y HA 0.693 5.240 4.550 -0.004 0.000 0.345 37 Y C -0.215 175.693 175.900 0.014 0.000 1.036 37 Y CA -1.705 56.449 58.100 0.090 0.000 1.042 37 Y CB 2.333 40.815 38.460 0.037 0.000 1.289 37 Y HN 0.317 nan 8.280 nan 0.000 0.471 38 R N 0.323 120.842 120.500 0.031 0.000 2.621 38 R HA 0.673 5.010 4.340 -0.006 0.000 0.284 38 R C -1.778 174.440 176.300 -0.137 0.000 0.998 38 R CA -0.516 55.436 56.100 -0.247 0.000 0.895 38 R CB 1.860 31.869 30.300 -0.484 0.000 1.195 38 R HN 0.803 nan 8.270 nan 0.000 0.450 39 T N 4.359 118.819 114.554 -0.156 0.000 2.791 39 T HA 0.306 4.652 4.350 -0.006 0.000 0.288 39 T C -0.628 174.015 174.700 -0.095 0.000 0.999 39 T CA -0.717 61.334 62.100 -0.082 0.000 0.952 39 T CB 1.090 69.935 68.868 -0.038 0.000 0.938 39 T HN 0.396 nan 8.240 nan 0.000 0.444 40 K N 2.211 122.573 120.400 -0.064 0.000 2.355 40 K HA 0.237 4.554 4.320 -0.006 0.000 0.270 40 K C 0.257 176.856 176.600 -0.002 0.000 1.003 40 K CA -0.590 55.678 56.287 -0.030 0.000 0.957 40 K CB 0.970 33.466 32.500 -0.005 0.000 0.939 40 K HN 0.499 nan 8.250 nan 0.000 0.482 41 L N 2.425 123.660 121.223 0.021 0.000 2.615 41 L HA -0.073 4.263 4.340 -0.006 0.000 0.271 41 L C 0.902 177.785 176.870 0.022 0.000 1.183 41 L CA 1.335 56.193 54.840 0.029 0.000 0.933 41 L CB -0.375 41.711 42.059 0.044 0.000 1.199 41 L HN 1.109 nan 8.230 nan 0.000 0.487 42 G N 2.538 111.349 108.800 0.017 0.000 2.231 42 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.206 42 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.206 42 G C 0.157 175.063 174.900 0.010 0.000 0.996 42 G CA 0.170 45.279 45.100 0.014 0.000 0.645 42 G HN 0.788 nan 8.290 nan 0.000 0.498 43 S N -0.585 115.119 115.700 0.007 0.000 2.689 43 S HA 0.698 5.164 4.470 -0.006 0.000 0.306 43 S C 1.370 175.970 174.600 0.000 0.000 1.104 43 S CA 0.969 59.171 58.200 0.003 0.000 0.973 43 S CB 1.671 64.872 63.200 0.001 0.000 1.121 43 S HN 0.851 nan 8.310 nan 0.000 0.523 44 T N -0.009 114.544 114.554 -0.001 0.000 3.069 44 T HA 0.271 4.617 4.350 -0.006 0.000 0.252 44 T C 0.120 174.816 174.700 -0.007 0.000 1.053 44 T CA -0.136 61.962 62.100 -0.004 0.000 0.964 44 T CB -0.799 68.066 68.868 -0.004 0.000 1.005 44 T HN 0.590 nan 8.240 nan 0.000 0.532 45 N N 2.737 121.434 118.700 -0.006 0.000 2.555 45 N HA 0.201 4.938 4.740 -0.006 0.000 0.244 45 N C -0.393 175.115 175.510 -0.004 0.000 1.114 45 N CA -0.257 52.791 53.050 -0.004 0.000 0.963 45 N CB 0.797 39.283 38.487 -0.000 0.000 1.276 45 N HN 0.430 nan 8.380 nan 0.000 0.510 46 E N 1.993 122.192 120.200 -0.003 0.000 2.398 46 E HA 0.031 4.377 4.350 -0.006 0.000 0.263 46 E C -0.617 176.006 176.600 0.038 0.000 1.046 46 E CA 0.216 56.623 56.400 0.011 0.000 0.908 46 E CB 0.637 30.336 29.700 -0.002 0.000 0.963 46 E HN 0.434 nan 8.360 nan 0.000 0.431 47 Q N 1.341 121.179 119.800 0.064 0.000 2.359 47 Q HA 0.270 4.606 4.340 -0.006 0.000 0.274 47 Q C -1.038 175.042 176.000 0.135 0.000 1.074 47 Q CA -0.895 54.952 55.803 0.074 0.000 0.810 47 Q CB 2.057 30.809 28.738 0.023 0.000 1.342 47 Q HN 0.601 nan 8.270 nan 0.000 0.427 48 S N 1.443 117.234 115.700 0.152 0.000 2.564 48 S HA 0.409 4.876 4.470 -0.006 0.000 0.278 48 S C 0.092 174.655 174.600 -0.061 0.000 1.333 48 S CA -0.553 57.687 58.200 0.067 0.000 1.048 48 S CB 0.321 63.561 63.200 0.065 0.000 0.900 48 S HN 0.506 nan 8.310 nan 0.000 0.505 49 I N 3.196 123.678 120.570 -0.146 0.000 2.371 49 I HA 0.155 4.322 4.170 -0.006 0.000 0.290 49 I C 0.550 176.540 176.117 -0.210 0.000 1.028 49 I CA -0.286 60.862 61.300 -0.254 0.000 1.345 49 I CB 1.201 39.007 38.000 -0.323 0.000 1.407 49 I HN 0.824 nan 8.210 nan 0.000 0.501 50 S N 7.240 122.817 115.700 -0.205 0.000 2.465 50 S HA 0.448 4.914 4.470 -0.006 0.000 0.279 50 S C -0.125 174.422 174.600 -0.089 0.000 1.201 50 S CA -0.935 57.205 58.200 -0.101 0.000 1.053 50 S CB 0.812 63.991 63.200 -0.035 0.000 0.953 50 S HN 0.291 nan 8.310 nan 0.000 0.488 51 I N 3.014 123.566 120.570 -0.030 0.000 2.618 51 I HA 0.561 4.727 4.170 -0.006 0.000 0.284 51 I C 1.129 177.284 176.117 0.062 0.000 1.146 51 I CA 1.054 62.366 61.300 0.020 0.000 1.425 51 I CB -0.286 37.731 38.000 0.027 0.000 1.383 51 I HN 1.114 nan 8.210 nan 0.000 0.562 52 G N 2.993 111.856 108.800 0.106 0.000 2.312 52 G HA2 0.500 4.457 3.960 -0.006 0.000 0.347 52 G HA3 0.500 4.457 3.960 -0.006 0.000 0.347 52 G C -0.078 174.885 174.900 0.104 0.000 1.564 52 G CA 0.101 45.253 45.100 0.086 0.000 0.981 52 G HN 1.171 nan 8.290 nan 0.000 0.678 53 G N 1.254 110.081 108.800 0.044 0.000 2.602 53 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.310 53 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.310 53 G C 1.513 176.386 174.900 -0.046 0.000 1.183 53 G CA 1.889 46.991 45.100 0.004 0.000 0.979 53 G HN 2.168 nan 8.290 nan 0.000 0.545 54 R N 0.224 120.643 120.500 -0.134 0.000 2.299 54 R HA 0.224 4.561 4.340 -0.006 0.000 0.197 54 R C 0.122 176.232 176.300 -0.316 0.000 0.971 54 R CA 0.710 56.662 56.100 -0.246 0.000 1.030 54 R CB -0.015 30.089 30.300 -0.327 0.000 0.932 54 R HN 0.456 nan 8.270 nan 0.000 0.477 55 Y N 1.510 121.772 120.300 -0.063 0.000 2.504 55 Y HA 0.322 4.869 4.550 -0.005 0.000 0.339 55 Y C -0.151 175.684 175.900 -0.108 0.000 0.974 55 Y CA -1.148 56.891 58.100 -0.102 0.000 1.232 55 Y CB 1.714 40.124 38.460 -0.083 0.000 1.108 55 Y HN -0.141 nan 8.280 nan 0.000 0.509 56 V N 3.965 123.875 119.914 -0.008 0.000 2.409 56 V HA 0.521 4.637 4.120 -0.006 0.000 0.291 56 V C -0.648 175.399 176.094 -0.078 0.000 1.020 56 V CA -0.540 61.742 62.300 -0.031 0.000 0.848 56 V CB 1.618 33.424 31.823 -0.029 0.000 0.990 56 V HN 0.807 nan 8.190 nan 0.000 0.430 57 E N 4.109 124.282 120.200 -0.044 0.000 2.204 57 E HA 0.620 4.967 4.350 -0.006 0.000 0.276 57 E C -0.920 175.714 176.600 0.057 0.000 0.974 57 E CA -0.547 55.845 56.400 -0.013 0.000 0.815 57 E CB 1.678 31.418 29.700 0.066 0.000 1.119 57 E HN 0.822 nan 8.360 nan 0.000 0.393 58 T N 3.030 117.643 114.554 0.097 0.000 2.812 58 T HA 0.385 4.732 4.350 -0.006 0.000 0.282 58 T C -0.904 173.908 174.700 0.188 0.000 0.990 58 T CA -0.605 61.560 62.100 0.108 0.000 0.960 58 T CB 1.308 70.217 68.868 0.068 0.000 0.948 58 T HN 0.228 nan 8.240 nan 0.000 0.438 59 V N 3.628 123.639 119.914 0.161 0.000 2.495 59 V HA 0.497 4.613 4.120 -0.006 0.000 0.298 59 V C -0.059 176.110 176.094 0.125 0.000 1.031 59 V CA -0.929 61.480 62.300 0.182 0.000 0.871 59 V CB 1.693 33.592 31.823 0.126 0.000 0.988 59 V HN 0.933 nan 8.190 nan 0.000 0.432 60 N N 3.079 121.861 118.700 0.137 0.000 2.682 60 N HA 0.320 5.056 4.740 -0.006 0.000 0.252 60 N C 0.779 176.341 175.510 0.087 0.000 1.081 60 N CA -0.444 52.661 53.050 0.093 0.000 0.844 60 N CB 0.764 39.300 38.487 0.083 0.000 1.167 60 N HN 0.552 nan 8.380 nan 0.000 0.523 61 K N 1.173 121.612 120.400 0.066 0.000 2.211 61 K HA -0.033 4.283 4.320 -0.006 0.000 0.203 61 K C 1.872 178.501 176.600 0.048 0.000 1.050 61 K CA 0.965 57.285 56.287 0.056 0.000 0.945 61 K CB 0.161 32.687 32.500 0.044 0.000 0.732 61 K HN 0.562 nan 8.250 nan 0.000 0.451 62 G N 0.749 109.574 108.800 0.041 0.000 2.422 62 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.218 62 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.218 62 G C 1.339 176.254 174.900 0.026 0.000 1.140 62 G CA 1.143 46.261 45.100 0.031 0.000 0.775 62 G HN 0.402 nan 8.290 nan 0.000 0.545 63 S N -0.783 114.936 115.700 0.032 0.000 2.568 63 S HA 0.245 4.711 4.470 -0.006 0.000 0.232 63 S C 0.875 175.492 174.600 0.028 0.000 0.975 63 S CA 0.276 58.489 58.200 0.022 0.000 0.949 63 S CB 0.010 63.221 63.200 0.018 0.000 0.829 63 S HN 0.401 nan 8.310 nan 0.000 0.479 64 K N 1.130 121.560 120.400 0.050 0.000 3.016 64 K HA -0.159 4.157 4.320 -0.006 0.000 0.262 64 K C -0.236 176.451 176.600 0.145 0.000 1.043 64 K CA 0.910 57.243 56.287 0.076 0.000 0.761 64 K CB -2.728 29.790 32.500 0.029 0.000 1.230 64 K HN 0.765 nan 8.250 nan 0.000 0.485 65 S N 0.153 115.955 115.700 0.170 0.000 2.638 65 S HA 0.889 5.355 4.470 -0.006 0.000 0.302 65 S C -0.423 174.414 174.600 0.395 0.000 1.096 65 S CA -1.005 57.329 58.200 0.223 0.000 0.953 65 S CB 1.749 64.985 63.200 0.060 0.000 1.107 65 S HN 0.425 nan 8.310 nan 0.000 0.503 66 F N -1.618 118.383 119.950 0.086 0.000 2.665 66 F HA 0.833 5.355 4.527 -0.008 0.000 0.308 66 F C -0.826 175.142 175.800 0.279 0.000 1.112 66 F CA -0.944 57.157 58.000 0.168 0.000 0.972 66 F CB 0.957 40.075 39.000 0.196 0.000 1.295 66 F HN 0.868 nan 8.300 nan 0.000 0.440 67 S N 3.061 118.944 115.700 0.306 0.000 2.595 67 S HA 0.848 5.314 4.470 -0.006 0.000 0.281 67 S C -1.968 172.595 174.600 -0.062 0.000 1.117 67 S CA -0.858 57.427 58.200 0.141 0.000 0.873 67 S CB 2.221 65.436 63.200 0.025 0.000 1.108 67 S HN 1.117 nan 8.310 nan 0.000 0.477 68 L N 1.529 122.469 121.223 -0.473 0.000 2.376 68 L HA 0.586 4.922 4.340 -0.006 0.000 0.275 68 L C -0.630 175.998 176.870 -0.403 0.000 0.987 68 L CA -0.523 53.864 54.840 -0.753 0.000 0.828 68 L CB 1.793 42.831 42.059 -1.703 0.000 1.249 68 L HN 0.944 nan 8.230 nan 0.000 0.409 69 R N 5.382 125.729 120.500 -0.254 0.000 2.295 69 R HA 0.606 4.943 4.340 -0.006 0.000 0.324 69 R C -1.191 175.012 176.300 -0.163 0.000 0.968 69 R CA -0.503 55.490 56.100 -0.180 0.000 0.837 69 R CB 1.151 31.378 30.300 -0.121 0.000 1.133 69 R HN 0.589 nan 8.270 nan 0.000 0.450 70 I N 4.200 124.663 120.570 -0.177 0.000 2.355 70 I HA 0.235 4.402 4.170 -0.006 0.000 0.288 70 I C 0.022 176.022 176.117 -0.194 0.000 0.999 70 I CA -0.535 60.644 61.300 -0.202 0.000 1.163 70 I CB 1.840 39.731 38.000 -0.182 0.000 1.316 70 I HN 0.653 nan 8.210 nan 0.000 0.454 71 S N 2.654 118.231 115.700 -0.205 0.000 2.722 71 S HA 0.424 4.890 4.470 -0.006 0.000 0.292 71 S C 0.006 174.512 174.600 -0.157 0.000 1.135 71 S CA -0.681 57.427 58.200 -0.154 0.000 1.003 71 S CB 1.503 64.629 63.200 -0.122 0.000 1.067 71 S HN 0.777 nan 8.310 nan 0.000 0.546 72 D N -0.328 120.006 120.400 -0.111 0.000 2.689 72 D HA -0.150 4.487 4.640 -0.006 0.000 0.237 72 D C -0.660 175.587 176.300 -0.089 0.000 1.148 72 D CA 0.318 54.263 54.000 -0.092 0.000 0.656 72 D CB -1.664 39.080 40.800 -0.093 0.000 1.050 72 D HN 0.602 nan 8.370 nan 0.000 0.426 73 L N 0.258 121.433 121.223 -0.079 0.000 2.485 73 L HA 0.237 4.573 4.340 -0.006 0.000 0.275 73 L C 1.251 178.104 176.870 -0.029 0.000 1.207 73 L CA 0.418 55.224 54.840 -0.057 0.000 0.855 73 L CB 0.399 42.427 42.059 -0.052 0.000 1.114 73 L HN 0.111 nan 8.230 nan 0.000 0.485 74 R N 1.358 121.853 120.500 -0.007 0.000 2.892 74 R HA 0.345 4.681 4.340 -0.006 0.000 0.265 74 R C 0.706 177.021 176.300 0.025 0.000 1.025 74 R CA -0.900 55.204 56.100 0.006 0.000 0.982 74 R CB 0.931 31.235 30.300 0.008 0.000 1.185 74 R HN 0.230 nan 8.270 nan 0.000 0.484 75 V N 1.142 121.070 119.914 0.024 0.000 2.317 75 V HA -0.286 3.831 4.120 -0.006 0.000 0.251 75 V C 1.284 177.407 176.094 0.048 0.000 1.065 75 V CA 2.136 64.455 62.300 0.033 0.000 1.049 75 V CB -0.456 31.382 31.823 0.025 0.000 0.651 75 V HN 0.707 nan 8.190 nan 0.000 0.450 76 E N -0.089 120.139 120.200 0.047 0.000 2.333 76 E HA -0.167 4.180 4.350 -0.006 0.000 0.198 76 E C 1.694 178.347 176.600 0.088 0.000 1.007 76 E CA 0.922 57.357 56.400 0.057 0.000 0.845 76 E CB -0.344 29.385 29.700 0.048 0.000 0.766 76 E HN 0.619 nan 8.360 nan 0.000 0.507 77 D N 0.108 120.573 120.400 0.109 0.000 2.363 77 D HA 0.002 4.639 4.640 -0.006 0.000 0.220 77 D C -0.040 176.406 176.300 0.244 0.000 0.994 77 D CA 0.325 54.441 54.000 0.194 0.000 0.890 77 D CB 0.001 40.907 40.800 0.176 0.000 0.906 77 D HN -0.023 nan 8.370 nan 0.000 0.530 78 S N 0.275 116.069 115.700 0.156 0.000 2.546 78 S HA 0.428 4.894 4.470 -0.006 0.000 0.290 78 S C 0.721 175.412 174.600 0.152 0.000 1.290 78 S CA 0.088 58.381 58.200 0.155 0.000 1.069 78 S CB 1.223 64.478 63.200 0.093 0.000 0.846 78 S HN 0.413 nan 8.310 nan 0.000 0.495 79 G N 1.853 110.772 108.800 0.199 0.000 2.313 79 G HA2 0.381 4.337 3.960 -0.006 0.000 0.296 79 G HA3 0.381 4.337 3.960 -0.006 0.000 0.296 79 G C -1.347 173.637 174.900 0.141 0.000 1.356 79 G CA -0.868 44.283 45.100 0.084 0.000 0.833 79 G HN 0.507 nan 8.290 nan 0.000 0.552 80 T N 1.119 115.687 114.554 0.023 0.000 2.744 80 T HA 0.566 4.912 4.350 -0.006 0.000 0.291 80 T C -1.108 173.599 174.700 0.012 0.000 0.957 80 T CA 0.240 62.396 62.100 0.093 0.000 1.002 80 T CB 0.417 69.321 68.868 0.060 0.000 0.919 80 T HN 0.314 nan 8.240 nan 0.000 0.468 81 Y N 2.240 122.622 120.300 0.135 0.000 2.360 81 Y HA 0.541 5.088 4.550 -0.006 0.000 0.337 81 Y C 0.674 176.704 175.900 0.216 0.000 1.039 81 Y CA -0.852 57.366 58.100 0.198 0.000 1.109 81 Y CB 1.385 39.973 38.460 0.213 0.000 1.201 81 Y HN 0.377 nan 8.280 nan 0.000 0.458 82 K N 2.647 123.270 120.400 0.372 0.000 2.427 82 K HA 0.610 4.927 4.320 -0.006 0.000 0.252 82 K C -1.146 175.556 176.600 0.170 0.000 0.931 82 K CA -0.784 55.655 56.287 0.253 0.000 0.793 82 K CB 1.718 34.326 32.500 0.180 0.000 1.211 82 K HN 0.840 nan 8.250 nan 0.000 0.426 83 c N 0.499 118.976 118.600 -0.206 0.000 2.351 83 c HA 0.674 5.240 4.570 -0.006 0.000 0.359 83 c C -0.385 173.550 174.090 -0.258 0.000 1.193 83 c CA -0.632 55.244 56.329 -0.754 0.000 2.270 83 c CB 0.777 42.473 42.510 -1.356 0.000 2.369 83 c HN 0.931 nan 8.230 nan 0.000 0.553 84 Q N 1.128 120.786 119.800 -0.238 0.000 2.305 84 Q HA 0.630 4.966 4.340 -0.006 0.000 0.271 84 Q C -1.027 174.752 176.000 -0.369 0.000 1.046 84 Q CA -0.357 55.311 55.803 -0.225 0.000 0.798 84 Q CB 1.959 30.561 28.738 -0.226 0.000 1.286 84 Q HN 1.195 nan 8.270 nan 0.000 0.435 85 A N 3.564 126.224 122.820 -0.266 0.000 2.290 85 A HA 0.713 5.029 4.320 -0.006 0.000 0.310 85 A C -1.385 175.966 177.584 -0.388 0.000 1.202 85 A CA -0.314 51.560 52.037 -0.271 0.000 0.837 85 A CB 0.271 19.317 19.000 0.077 0.000 1.139 85 A HN 0.606 nan 8.150 nan 0.000 0.509 86 F N 1.708 121.621 119.950 -0.062 0.000 2.450 86 F HA 0.661 5.184 4.527 -0.007 0.000 0.332 86 F C 0.052 175.822 175.800 -0.049 0.000 1.093 86 F CA -0.196 57.719 58.000 -0.140 0.000 1.003 86 F CB 1.542 40.440 39.000 -0.169 0.000 1.151 86 F HN 0.662 nan 8.300 nan 0.000 0.474 87 Y N -0.736 119.589 120.300 0.041 0.000 2.705 87 Y HA 0.847 5.393 4.550 -0.007 0.000 0.332 87 Y C -2.068 173.725 175.900 -0.179 0.000 1.221 87 Y CA -1.688 56.350 58.100 -0.102 0.000 1.059 87 Y CB 1.032 39.343 38.460 -0.249 0.000 1.298 87 Y HN 0.304 nan 8.280 nan 0.000 0.459 88 V N 2.664 122.597 119.914 0.032 0.000 2.709 88 V HA 0.726 4.842 4.120 -0.006 0.000 0.308 88 V C -1.275 174.820 176.094 0.002 0.000 1.062 88 V CA -0.801 61.426 62.300 -0.122 0.000 0.901 88 V CB 1.735 33.455 31.823 -0.172 0.000 1.003 88 V HN 0.813 nan 8.190 nan 0.000 0.425 89 F N 2.561 122.396 119.950 -0.192 0.000 2.645 89 F HA 0.794 5.317 4.527 -0.006 0.000 0.310 89 F C -1.392 174.308 175.800 -0.166 0.000 1.102 89 F CA -1.507 56.420 58.000 -0.121 0.000 0.952 89 F CB 1.063 40.126 39.000 0.104 0.000 1.326 89 F HN 0.278 nan 8.300 nan 0.000 0.456 90 F N 1.557 121.649 119.950 0.235 0.000 2.399 90 F HA 0.559 5.083 4.527 -0.006 0.000 0.342 90 F C 1.491 177.380 175.800 0.148 0.000 1.106 90 F CA 0.201 58.264 58.000 0.105 0.000 1.196 90 F CB 1.414 40.481 39.000 0.112 0.000 1.163 90 F HN 0.842 nan 8.300 nan 0.000 0.547 91 A N 2.315 125.279 122.820 0.241 0.000 1.908 91 A HA -0.204 4.113 4.320 -0.006 0.000 0.218 91 A C 1.933 179.639 177.584 0.203 0.000 1.181 91 A CA 1.806 53.944 52.037 0.169 0.000 0.627 91 A CB -0.906 18.146 19.000 0.086 0.000 0.818 91 A HN 0.865 nan 8.150 nan 0.000 0.445 92 E N 0.752 121.065 120.200 0.189 0.000 2.511 92 E HA -0.065 4.281 4.350 -0.006 0.000 0.196 92 E C 0.038 176.726 176.600 0.147 0.000 1.066 92 E CA 0.229 56.708 56.400 0.130 0.000 0.871 92 E CB -0.535 29.205 29.700 0.067 0.000 0.863 92 E HN 0.633 nan 8.360 nan 0.000 0.520 93 D N 1.431 121.967 120.400 0.226 0.000 2.443 93 D HA 0.072 4.708 4.640 -0.006 0.000 0.239 93 D C -0.457 175.933 176.300 0.149 0.000 1.136 93 D CA -0.314 53.807 54.000 0.202 0.000 0.879 93 D CB 1.730 42.699 40.800 0.280 0.000 1.195 93 D HN -0.014 nan 8.370 nan 0.000 0.443 94 V N 1.641 121.615 119.914 0.100 0.000 3.126 94 V HA 0.642 4.758 4.120 -0.006 0.000 0.314 94 V C 1.057 177.179 176.094 0.047 0.000 1.138 94 V CA 0.230 62.572 62.300 0.070 0.000 1.034 94 V CB 1.239 33.095 31.823 0.055 0.000 1.075 94 V HN 1.104 nan 8.190 nan 0.000 0.442 95 G N 2.702 111.522 108.800 0.032 0.000 2.155 95 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.257 95 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.257 95 G C 0.115 175.016 174.900 0.002 0.000 0.983 95 G CA 0.778 45.887 45.100 0.016 0.000 0.676 95 G HN 1.904 nan 8.290 nan 0.000 0.528 96 S N -1.037 114.662 115.700 -0.002 0.000 2.588 96 S HA 0.635 5.101 4.470 -0.006 0.000 0.275 96 S C -0.203 174.369 174.600 -0.047 0.000 1.130 96 S CA -0.221 57.960 58.200 -0.032 0.000 0.855 96 S CB 1.381 64.554 63.200 -0.044 0.000 1.116 96 S HN 1.428 nan 8.310 nan 0.000 0.472 97 N N 1.365 120.034 118.700 -0.052 0.000 2.232 97 N HA 0.005 4.742 4.740 -0.006 0.000 0.251 97 N C 0.507 175.951 175.510 -0.109 0.000 1.242 97 N CA -0.066 52.961 53.050 -0.038 0.000 0.837 97 N CB 0.359 38.844 38.487 -0.003 0.000 1.079 97 N HN 0.628 nan 8.380 nan 0.000 0.461 98 K N 1.135 121.511 120.400 -0.040 0.000 2.240 98 K HA 0.181 4.497 4.320 -0.006 0.000 0.202 98 K C 1.280 177.947 176.600 0.111 0.000 1.053 98 K CA 0.695 56.964 56.287 -0.029 0.000 0.973 98 K CB -0.591 31.980 32.500 0.119 0.000 0.924 98 K HN 0.836 nan 8.250 nan 0.000 0.477 99 G N 1.377 110.259 108.800 0.137 0.000 2.598 99 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.244 99 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.244 99 G C -0.385 174.615 174.900 0.166 0.000 1.302 99 G CA -0.187 45.027 45.100 0.191 0.000 0.903 99 G HN 0.489 nan 8.290 nan 0.000 0.575 100 A N -0.178 122.732 122.820 0.149 0.000 2.354 100 A HA 0.614 4.930 4.320 -0.006 0.000 0.281 100 A C 0.524 178.156 177.584 0.079 0.000 1.174 100 A CA 0.514 52.606 52.037 0.092 0.000 0.828 100 A CB -0.044 18.990 19.000 0.057 0.000 1.099 100 A HN 2.155 nan 8.150 nan 0.000 0.516 101 I N 1.982 122.597 120.570 0.075 0.000 2.371 101 I HA 0.300 4.466 4.170 -0.006 0.000 0.290 101 I C 0.250 176.354 176.117 -0.022 0.000 1.028 101 I CA -0.218 61.101 61.300 0.032 0.000 1.345 101 I CB 0.549 38.583 38.000 0.057 0.000 1.407 101 I HN 0.481 nan 8.210 nan 0.000 0.501 102 I N 5.282 125.810 120.570 -0.070 0.000 2.585 102 I HA 0.393 4.559 4.170 -0.006 0.000 0.254 102 I C 1.231 177.291 176.117 -0.096 0.000 1.129 102 I CA 0.583 61.840 61.300 -0.072 0.000 1.455 102 I CB -1.380 36.570 38.000 -0.084 0.000 1.111 102 I HN 0.889 nan 8.210 nan 0.000 0.433 103 G N 0.312 109.035 108.800 -0.128 0.000 2.506 103 G HA2 0.488 4.444 3.960 -0.006 0.000 0.292 103 G HA3 0.488 4.444 3.960 -0.006 0.000 0.292 103 G C -2.211 172.600 174.900 -0.149 0.000 1.425 103 G CA -0.438 44.588 45.100 -0.122 0.000 0.788 103 G HN -0.079 nan 8.290 nan 0.000 0.490 104 L N 0.766 121.916 121.223 -0.121 0.000 2.349 104 L HA 0.806 5.143 4.340 -0.006 0.000 0.278 104 L C -0.384 176.423 176.870 -0.105 0.000 0.996 104 L CA -0.846 53.920 54.840 -0.123 0.000 0.825 104 L CB 1.642 43.651 42.059 -0.084 0.000 1.243 104 L HN 0.473 nan 8.230 nan 0.000 0.412 105 M N 4.788 124.318 119.600 -0.117 0.000 2.264 105 M HA 0.368 4.845 4.480 -0.006 0.000 0.352 105 M C -0.147 176.120 176.300 -0.056 0.000 1.173 105 M CA -0.695 54.552 55.300 -0.089 0.000 1.075 105 M CB 1.473 34.010 32.600 -0.105 0.000 1.621 105 M HN 0.266 nan 8.290 nan 0.000 0.457 106 V N 2.761 122.652 119.914 -0.039 0.000 2.694 106 V HA 0.281 4.397 4.120 -0.006 0.000 0.306 106 V C 1.335 177.427 176.094 -0.003 0.000 1.054 106 V CA 1.689 63.978 62.300 -0.019 0.000 1.161 106 V CB 0.259 32.072 31.823 -0.017 0.000 0.916 106 V HN 1.168 nan 8.190 nan 0.000 0.490 107 G N 2.937 111.747 108.800 0.017 0.000 2.179 107 G HA2 0.113 4.069 3.960 -0.006 0.000 0.220 107 G HA3 0.113 4.069 3.960 -0.006 0.000 0.220 107 G C 0.981 175.940 174.900 0.099 0.000 0.990 107 G CA 0.130 45.260 45.100 0.049 0.000 0.646 107 G HN 2.266 nan 8.290 nan 0.000 0.517 108 G N -1.929 106.913 108.800 0.071 0.000 2.141 108 G HA2 0.061 4.018 3.960 -0.006 0.000 0.231 108 G HA3 0.061 4.018 3.960 -0.006 0.000 0.231 108 G C 0.223 175.190 174.900 0.111 0.000 0.984 108 G CA 0.466 45.633 45.100 0.113 0.000 0.660 108 G HN 1.585 nan 8.290 nan 0.000 0.525 109 V N 1.207 121.107 119.914 -0.024 0.000 2.364 109 V HA 0.620 4.737 4.120 -0.006 0.000 0.272 109 V C 0.703 176.617 176.094 -0.300 0.000 1.036 109 V CA -0.220 61.952 62.300 -0.212 0.000 0.880 109 V CB 1.537 33.221 31.823 -0.231 0.000 0.991 109 V HN 0.770 nan 8.190 nan 0.000 0.460 110 V N 7.442 127.048 119.914 -0.514 0.000 2.532 110 V HA 0.603 4.719 4.120 -0.006 0.000 0.295 110 V C -0.200 175.474 176.094 -0.700 0.000 1.041 110 V CA -0.364 61.557 62.300 -0.632 0.000 0.926 110 V CB 1.563 32.973 31.823 -0.688 0.000 0.992 110 V HN 0.717 nan 8.190 nan 0.000 0.457 111 I N 6.623 126.918 120.570 -0.459 0.000 2.336 111 I HA 0.670 4.836 4.170 -0.006 0.000 0.292 111 I C 0.806 176.700 176.117 -0.372 0.000 0.991 111 I CA -0.025 61.041 61.300 -0.390 0.000 1.227 111 I CB 1.333 39.161 38.000 -0.285 0.000 1.366 111 I HN 0.802 nan 8.210 nan 0.000 0.466 112 G N 3.324 111.783 108.800 -0.570 0.000 2.600 112 G HA2 0.805 4.761 3.960 -0.006 0.000 0.303 112 G HA3 0.805 4.761 3.960 -0.006 0.000 0.303 112 G C -0.944 173.389 174.900 -0.946 0.000 1.253 112 G CA -0.914 43.761 45.100 -0.707 0.000 0.974 112 G HN 0.799 nan 8.290 nan 0.000 0.483 113 G N -0.429 108.078 108.800 -0.489 0.000 2.719 113 G HA2 0.603 4.560 3.960 -0.006 0.000 0.298 113 G HA3 0.603 4.560 3.960 -0.006 0.000 0.298 113 G C -1.430 173.478 174.900 0.013 0.000 1.411 113 G CA -0.435 44.514 45.100 -0.251 0.000 0.991 113 G HN 0.386 nan 8.290 nan 0.000 0.509 114 E N 1.101 121.354 120.200 0.087 0.000 2.256 114 E HA 0.273 4.619 4.350 -0.006 0.000 0.268 114 E C -0.662 175.941 176.600 0.005 0.000 0.877 114 E CA -0.628 55.845 56.400 0.123 0.000 0.757 114 E CB 2.843 32.690 29.700 0.245 0.000 1.183 114 E HN 0.392 nan 8.360 nan 0.000 0.418 115 K N 0.876 121.274 120.400 -0.003 0.000 2.143 115 K HA 0.424 4.741 4.320 -0.006 0.000 0.272 115 K C 0.508 177.118 176.600 0.017 0.000 1.001 115 K CA -0.520 55.753 56.287 -0.025 0.000 0.915 115 K CB 1.522 33.996 32.500 -0.044 0.000 1.047 115 K HN 0.564 nan 8.250 nan 0.000 0.458 116 G N 0.426 109.217 108.800 -0.014 0.000 2.667 116 G HA2 0.210 4.166 3.960 -0.006 0.000 0.250 116 G HA3 0.210 4.166 3.960 -0.006 0.000 0.250 116 G C 0.733 175.663 174.900 0.050 0.000 1.212 116 G CA -0.185 44.920 45.100 0.009 0.000 0.874 116 G HN 0.671 nan 8.290 nan 0.000 0.561 117 A N -0.541 122.328 122.820 0.083 0.000 2.167 117 A HA 0.543 4.860 4.320 -0.006 0.000 0.214 117 A C 1.446 179.076 177.584 0.077 0.000 1.151 117 A CA 1.412 53.499 52.037 0.083 0.000 0.735 117 A CB -0.787 18.273 19.000 0.100 0.000 0.802 117 A HN 2.544 nan 8.150 nan 0.000 0.467 118 G N -2.539 106.314 108.800 0.088 0.000 2.587 118 G HA2 0.165 4.121 3.960 -0.006 0.000 0.686 118 G HA3 0.165 4.121 3.960 -0.006 0.000 0.686 118 G C -0.571 174.408 174.900 0.131 0.000 1.236 118 G CA -0.397 44.774 45.100 0.118 0.000 0.820 118 G HN 0.591 nan 8.290 nan 0.000 0.645 119 T N 0.995 115.658 114.554 0.181 0.000 2.847 119 T HA 0.697 5.043 4.350 -0.006 0.000 0.291 119 T C 0.463 175.280 174.700 0.196 0.000 0.998 119 T CA 0.506 62.704 62.100 0.165 0.000 0.967 119 T CB 1.538 70.503 68.868 0.162 0.000 0.954 119 T HN 1.820 nan 8.240 nan 0.000 0.441 120 A N 3.913 126.815 122.820 0.137 0.000 2.415 120 A HA 0.574 4.890 4.320 -0.006 0.000 0.309 120 A C -0.109 177.550 177.584 0.125 0.000 1.356 120 A CA -0.457 51.659 52.037 0.133 0.000 0.998 120 A CB -0.375 18.678 19.000 0.088 0.000 1.145 120 A HN 0.696 nan 8.150 nan 0.000 0.545 121 L N 3.380 124.709 121.223 0.178 0.000 2.275 121 L HA 0.585 4.922 4.340 -0.006 0.000 0.288 121 L C -0.093 176.848 176.870 0.117 0.000 1.046 121 L CA 0.558 55.473 54.840 0.124 0.000 0.805 121 L CB 1.431 43.552 42.059 0.105 0.000 1.193 121 L HN 0.483 nan 8.230 nan 0.000 0.426 122 T N 4.795 119.391 114.554 0.070 0.000 2.779 122 T HA 0.555 4.901 4.350 -0.006 0.000 0.280 122 T C -0.540 174.185 174.700 0.041 0.000 0.987 122 T CA -0.415 61.720 62.100 0.059 0.000 0.966 122 T CB 1.383 70.278 68.868 0.045 0.000 0.933 122 T HN 0.353 nan 8.240 nan 0.000 0.442 123 V N 4.822 124.763 119.914 0.044 0.000 2.394 123 V HA 0.454 4.570 4.120 -0.006 0.000 0.282 123 V C 0.023 176.130 176.094 0.022 0.000 1.031 123 V CA -0.756 61.560 62.300 0.027 0.000 0.881 123 V CB 1.222 33.062 31.823 0.028 0.000 0.982 123 V HN 0.737 nan 8.190 nan 0.000 0.451 124 K N 3.188 123.596 120.400 0.013 0.000 2.316 124 K HA 0.773 5.090 4.320 -0.006 0.000 0.251 124 K C -0.227 176.376 176.600 0.005 0.000 0.934 124 K CA -0.636 55.657 56.287 0.010 0.000 0.802 124 K CB 2.504 35.010 32.500 0.009 0.000 1.171 124 K HN 0.741 nan 8.250 nan 0.000 0.426 125 A N 1.896 124.719 122.820 0.006 0.000 2.531 125 A HA 0.378 4.694 4.320 -0.006 0.000 0.236 125 A C 0.549 178.134 177.584 0.001 0.000 1.062 125 A CA 0.116 52.154 52.037 0.003 0.000 0.760 125 A CB 0.033 19.035 19.000 0.004 0.000 0.995 125 A HN 0.873 nan 8.150 nan 0.000 0.501 126 A N 0.000 122.819 122.820 -0.002 0.000 2.254 126 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 126 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 126 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486