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 2f4p_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDDIFERGSK GSSDFFTGNV WVKXLVTDEN GVFNTQVYDV VFEPGARTHW DATA SEQUENCE HSHPGGQILI VTRGKGFYQE RGKPARILKK GDVVEIPPNV VHWHGAAPDE DATA SEQUENCE ELVHIGISTQ VHLGPAEWLG SVTEEEYRKA TEGK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.090 176.094 -0.006 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.850 31.823 0.045 0.000 1.184 3 D N 1.234 121.694 120.400 0.101 0.000 2.348 3 D HA -0.074 4.566 4.640 0.001 0.000 0.216 3 D C 1.422 177.806 176.300 0.140 0.000 0.970 3 D CA 1.021 55.164 54.000 0.238 0.000 0.889 3 D CB -0.021 40.933 40.800 0.257 0.000 0.912 3 D HN 0.484 nan 8.370 nan 0.000 0.524 4 D N 0.268 120.685 120.400 0.029 0.000 2.263 4 D HA -0.130 4.510 4.640 0.001 0.000 0.208 4 D C 1.983 178.242 176.300 -0.068 0.000 0.971 4 D CA 0.185 54.185 54.000 -0.000 0.000 0.867 4 D CB 0.020 40.812 40.800 -0.013 0.000 0.929 4 D HN 0.248 nan 8.370 nan 0.000 0.492 5 I N 0.044 120.486 120.570 -0.213 0.000 2.567 5 I HA -0.150 4.020 4.170 0.001 0.000 0.257 5 I C 0.127 176.040 176.117 -0.340 0.000 1.184 5 I CA 0.588 61.678 61.300 -0.348 0.000 1.451 5 I CB -0.019 37.655 38.000 -0.544 0.000 1.089 5 I HN -0.264 nan 8.210 nan 0.000 0.441 6 F N -0.008 119.950 119.950 0.013 0.000 2.379 6 F HA 0.286 4.814 4.527 0.000 0.000 0.332 6 F C 1.661 177.453 175.800 -0.012 0.000 1.096 6 F CA -0.536 57.472 58.000 0.014 0.000 1.105 6 F CB 0.644 39.671 39.000 0.045 0.000 1.189 6 F HN -0.172 nan 8.300 nan 0.000 0.515 7 E N 1.334 121.635 120.200 0.169 0.000 2.031 7 E HA -0.120 4.230 4.350 0.001 0.000 0.193 7 E C 1.559 178.152 176.600 -0.011 0.000 0.994 7 E CA 1.917 58.337 56.400 0.033 0.000 0.800 7 E CB 0.121 29.806 29.700 -0.025 0.000 0.752 7 E HN 0.566 nan 8.360 nan 0.000 0.447 8 R N -1.161 119.298 120.500 -0.068 0.000 2.404 8 R HA 0.355 4.696 4.340 0.001 0.000 0.237 8 R C 0.159 176.471 176.300 0.019 0.000 0.907 8 R CA 0.400 56.411 56.100 -0.148 0.000 1.063 8 R CB 1.312 31.291 30.300 -0.534 0.000 1.134 8 R HN 0.247 nan 8.270 nan 0.000 0.529 9 G N 0.669 109.552 108.800 0.137 0.000 2.384 9 G HA2 -0.208 3.752 3.960 0.001 0.000 0.668 9 G HA3 -0.208 3.752 3.960 0.001 0.000 0.668 9 G C -0.786 174.023 174.900 -0.152 0.000 1.280 9 G CA -0.524 44.659 45.100 0.137 0.000 0.992 9 G HN 0.142 nan 8.290 nan 0.000 0.512 10 S N -0.608 114.842 115.700 -0.416 0.000 2.562 10 S HA 0.615 5.085 4.470 0.001 0.000 0.275 10 S C 0.188 174.500 174.600 -0.481 0.000 1.281 10 S CA -0.075 57.681 58.200 -0.741 0.000 1.045 10 S CB 1.861 64.704 63.200 -0.594 0.000 0.962 10 S HN 0.864 nan 8.310 nan 0.000 0.503 11 K N 1.860 121.913 120.400 -0.579 0.000 2.412 11 K HA 0.313 4.633 4.320 0.001 0.000 0.281 11 K C 0.746 176.942 176.600 -0.674 0.000 1.027 11 K CA -0.069 55.654 56.287 -0.940 0.000 0.989 11 K CB -0.065 31.996 32.500 -0.732 0.000 0.935 11 K HN 0.867 nan 8.250 nan 0.000 0.475 12 G N 2.452 110.752 108.800 -0.834 0.000 2.305 12 G HA2 -0.048 3.912 3.960 0.001 0.000 0.243 12 G HA3 -0.048 3.912 3.960 0.001 0.000 0.243 12 G C -0.181 174.582 174.900 -0.227 0.000 1.288 12 G CA -0.310 44.420 45.100 -0.616 0.000 0.901 12 G HN 0.591 nan 8.290 nan 0.000 0.516 13 S N 0.956 116.672 115.700 0.026 0.000 2.562 13 S HA 0.145 4.616 4.470 0.001 0.000 0.281 13 S C 1.927 176.423 174.600 -0.173 0.000 1.333 13 S CA 0.151 58.286 58.200 -0.108 0.000 1.052 13 S CB 0.620 63.726 63.200 -0.157 0.000 0.884 13 S HN 1.063 nan 8.310 nan 0.000 0.506 14 S N 2.964 118.524 115.700 -0.234 0.000 2.500 14 S HA -0.105 4.366 4.470 0.001 0.000 0.239 14 S C 0.994 175.365 174.600 -0.382 0.000 0.989 14 S CA 1.047 59.109 58.200 -0.230 0.000 0.951 14 S CB -0.450 62.656 63.200 -0.157 0.000 0.759 14 S HN 0.790 nan 8.310 nan 0.000 0.523 15 D N 1.154 121.168 120.400 -0.644 0.000 2.182 15 D HA -0.018 4.623 4.640 0.001 0.000 0.201 15 D C 0.840 176.307 176.300 -1.388 0.000 0.986 15 D CA 1.117 54.513 54.000 -1.006 0.000 0.847 15 D CB -0.216 39.630 40.800 -1.589 0.000 0.942 15 D HN 0.617 nan 8.370 nan 0.000 0.467 16 F N -2.066 117.225 119.950 -1.099 0.000 2.789 16 F HA 0.300 4.827 4.527 0.000 0.000 0.320 16 F C 0.098 174.738 175.800 -1.934 0.000 1.079 16 F CA -0.421 56.453 58.000 -1.877 0.000 1.205 16 F CB 0.336 37.913 39.000 -2.372 0.000 1.046 16 F HN -0.276 nan 8.300 nan 0.000 0.586 17 F N -0.412 119.056 119.950 -0.803 0.000 2.576 17 F HA 0.573 5.101 4.527 0.001 0.000 0.313 17 F C 0.152 175.838 175.800 -0.190 0.000 1.078 17 F CA -1.281 56.499 58.000 -0.367 0.000 0.921 17 F CB 1.643 40.489 39.000 -0.257 0.000 1.232 17 F HN -0.456 nan 8.300 nan 0.000 0.459 18 T N 1.821 116.475 114.554 0.167 0.000 2.767 18 T HA 0.621 4.971 4.350 0.001 0.000 0.284 18 T C 0.259 174.967 174.700 0.014 0.000 0.973 18 T CA 0.036 62.174 62.100 0.063 0.000 0.996 18 T CB 1.080 69.933 68.868 -0.026 0.000 0.927 18 T HN 1.131 nan 8.240 nan 0.000 0.456 19 G N 4.038 112.814 108.800 -0.039 0.000 2.632 19 G HA2 -0.200 3.760 3.960 0.001 0.000 0.224 19 G HA3 -0.200 3.760 3.960 0.001 0.000 0.224 19 G C -0.830 173.996 174.900 -0.124 0.000 1.341 19 G CA -0.947 44.118 45.100 -0.058 0.000 0.880 19 G HN 0.687 nan 8.290 nan 0.000 0.566 20 N N 0.080 118.712 118.700 -0.113 0.000 2.426 20 N HA 0.563 5.303 4.740 0.001 0.000 0.257 20 N C -0.363 174.946 175.510 -0.335 0.000 1.002 20 N CA -0.093 52.789 53.050 -0.280 0.000 0.942 20 N CB 1.631 40.117 38.487 -0.003 0.000 1.112 20 N HN 0.655 nan 8.380 nan 0.000 0.499 21 V N 2.318 121.748 119.914 -0.807 0.000 2.841 21 V HA 0.496 4.617 4.120 0.001 0.000 0.310 21 V C -0.875 174.620 176.094 -0.999 0.000 1.090 21 V CA -0.903 60.926 62.300 -0.786 0.000 0.930 21 V CB 2.683 33.789 31.823 -1.196 0.000 1.014 21 V HN 0.541 nan 8.190 nan 0.000 0.425 22 W N 2.588 123.594 121.300 -0.490 0.000 2.739 22 W HA 0.726 5.387 4.660 0.001 0.000 0.331 22 W C -1.268 175.030 176.519 -0.368 0.000 1.049 22 W CA -0.644 56.468 57.345 -0.388 0.000 1.234 22 W CB 2.327 31.633 29.460 -0.256 0.000 1.404 22 W HN 0.302 nan 8.180 nan 0.000 0.477 23 V N 2.963 122.784 119.914 -0.155 0.000 2.448 23 V HA 0.398 4.518 4.120 0.001 0.000 0.295 23 V C 0.047 176.145 176.094 0.008 0.000 1.025 23 V CA -0.731 61.502 62.300 -0.111 0.000 0.859 23 V CB 1.463 33.174 31.823 -0.187 0.000 0.988 23 V HN 0.339 nan 8.190 nan 0.000 0.431 27 V N 1.133 121.053 119.914 0.010 0.000 2.447 27 V HA 0.241 4.361 4.120 0.001 0.000 0.292 27 V C 0.966 177.091 176.094 0.051 0.000 1.021 27 V CA 0.371 62.663 62.300 -0.013 0.000 0.850 27 V CB 1.423 33.176 31.823 -0.118 0.000 1.005 27 V HN 0.428 nan 8.190 nan 0.000 0.426 28 T N -0.623 113.974 114.554 0.072 0.000 3.054 28 T HA 0.024 4.374 4.350 0.001 0.000 0.259 28 T C 0.862 175.631 174.700 0.115 0.000 1.092 28 T CA 0.801 62.959 62.100 0.097 0.000 1.121 28 T CB -0.171 68.750 68.868 0.089 0.000 0.912 28 T HN 0.653 nan 8.240 nan 0.000 0.489 29 D N 1.311 121.793 120.400 0.136 0.000 2.723 29 D HA -0.182 4.458 4.640 0.001 0.000 0.236 29 D C 1.029 177.417 176.300 0.147 0.000 1.138 29 D CA 1.318 55.436 54.000 0.197 0.000 0.676 29 D CB -1.412 39.520 40.800 0.220 0.000 1.069 29 D HN 0.696 nan 8.370 nan 0.000 0.430 30 E N 0.357 120.628 120.200 0.119 0.000 2.147 30 E HA -0.257 4.093 4.350 0.001 0.000 0.199 30 E C 1.502 178.152 176.600 0.084 0.000 1.005 30 E CA 1.748 58.203 56.400 0.091 0.000 0.810 30 E CB -0.419 29.327 29.700 0.077 0.000 0.736 30 E HN 0.612 nan 8.360 nan 0.000 0.460 31 N N -0.669 118.085 118.700 0.089 0.000 2.268 31 N HA 0.230 4.970 4.740 0.001 0.000 0.204 31 N C 1.260 176.801 175.510 0.052 0.000 1.124 31 N CA 0.723 53.810 53.050 0.062 0.000 0.838 31 N CB 0.980 39.495 38.487 0.048 0.000 0.994 31 N HN 0.587 nan 8.380 nan 0.000 0.489 32 G N 0.781 109.631 108.800 0.084 0.000 2.212 32 G HA2 -0.311 3.650 3.960 0.001 0.000 0.267 32 G HA3 -0.311 3.650 3.960 0.001 0.000 0.267 32 G C 1.077 175.979 174.900 0.003 0.000 1.002 32 G CA 0.661 45.806 45.100 0.075 0.000 0.729 32 G HN 0.261 nan 8.290 nan 0.000 0.517 33 V N -1.455 118.416 119.914 -0.072 0.000 2.594 33 V HA -0.074 4.046 4.120 0.001 0.000 0.253 33 V C 2.129 177.896 176.094 -0.544 0.000 1.069 33 V CA 2.437 64.517 62.300 -0.367 0.000 1.082 33 V CB -0.463 31.018 31.823 -0.569 0.000 0.680 33 V HN 0.490 nan 8.190 nan 0.000 0.469 34 F N -1.592 118.375 119.950 0.028 0.000 2.752 34 F HA 0.335 4.862 4.527 0.001 0.000 0.310 34 F C 1.342 177.160 175.800 0.030 0.000 1.097 34 F CA 0.134 58.149 58.000 0.025 0.000 1.238 34 F CB -0.163 38.853 39.000 0.026 0.000 1.061 34 F HN 0.156 nan 8.300 nan 0.000 0.591 35 N N 1.182 119.988 118.700 0.177 0.000 2.708 35 N HA -0.194 4.547 4.740 0.001 0.000 0.249 35 N C -1.158 174.442 175.510 0.150 0.000 1.097 35 N CA 1.232 54.368 53.050 0.143 0.000 0.710 35 N CB -1.141 37.402 38.487 0.094 0.000 1.032 35 N HN 0.226 nan 8.380 nan 0.000 0.551 36 T N 0.223 114.883 114.554 0.176 0.000 3.041 36 T HA 0.387 4.738 4.350 0.001 0.000 0.321 36 T C -0.785 173.984 174.700 0.116 0.000 1.184 36 T CA -0.740 61.437 62.100 0.128 0.000 1.050 36 T CB 2.073 71.007 68.868 0.110 0.000 1.159 36 T HN 0.096 nan 8.240 nan 0.000 0.469 37 Q N 1.156 121.018 119.800 0.103 0.000 2.348 37 Q HA 0.830 5.170 4.340 0.001 0.000 0.271 37 Q C -1.184 174.872 176.000 0.093 0.000 1.067 37 Q CA -1.046 54.825 55.803 0.112 0.000 0.839 37 Q CB 2.724 31.559 28.738 0.163 0.000 1.354 37 Q HN 0.421 nan 8.270 nan 0.000 0.447 38 V N 2.084 122.044 119.914 0.077 0.000 2.709 38 V HA 0.558 4.678 4.120 0.001 0.000 0.308 38 V C -1.336 174.820 176.094 0.104 0.000 1.062 38 V CA -0.887 61.417 62.300 0.006 0.000 0.901 38 V CB 1.214 32.994 31.823 -0.072 0.000 1.003 38 V HN 0.767 nan 8.190 nan 0.000 0.425 39 Y N 0.581 120.906 120.300 0.041 0.000 2.588 39 Y HA 0.888 5.438 4.550 0.000 0.000 0.343 39 Y C -1.309 174.601 175.900 0.016 0.000 1.065 39 Y CA -1.480 56.644 58.100 0.041 0.000 1.038 39 Y CB 1.881 40.386 38.460 0.075 0.000 1.297 39 Y HN 0.537 nan 8.280 nan 0.000 0.467 40 D N 1.636 122.146 120.400 0.185 0.000 2.502 40 D HA 0.566 5.207 4.640 0.001 0.000 0.249 40 D C -1.450 174.908 176.300 0.096 0.000 1.092 40 D CA -0.413 53.624 54.000 0.061 0.000 0.839 40 D CB 2.122 42.939 40.800 0.030 0.000 1.264 40 D HN 0.839 nan 8.370 nan 0.000 0.511 41 V N 1.479 121.379 119.914 -0.023 0.000 2.709 41 V HA 0.818 4.938 4.120 0.001 0.000 0.308 41 V C -0.445 175.584 176.094 -0.109 0.000 1.062 41 V CA -1.007 61.226 62.300 -0.112 0.000 0.901 41 V CB 1.454 33.182 31.823 -0.159 0.000 1.003 41 V HN 0.399 nan 8.190 nan 0.000 0.425 42 V N 1.349 121.198 119.914 -0.108 0.000 2.448 42 V HA 0.741 4.861 4.120 0.001 0.000 0.295 42 V C -0.878 175.174 176.094 -0.069 0.000 1.025 42 V CA -0.494 61.820 62.300 0.024 0.000 0.859 42 V CB 1.079 32.947 31.823 0.076 0.000 0.988 42 V HN 0.721 nan 8.190 nan 0.000 0.431 43 F N 2.793 122.837 119.950 0.157 0.000 2.411 43 F HA 0.591 5.118 4.527 0.000 0.000 0.352 43 F C 0.857 176.759 175.800 0.170 0.000 1.123 43 F CA -0.470 57.623 58.000 0.155 0.000 1.044 43 F CB 1.338 40.469 39.000 0.218 0.000 1.135 43 F HN 0.528 nan 8.300 nan 0.000 0.461 44 E N 3.711 124.096 120.200 0.309 0.000 2.392 44 E HA 0.173 4.523 4.350 0.001 0.000 0.256 44 E C -2.340 174.402 176.600 0.237 0.000 1.145 44 E CA -2.104 54.445 56.400 0.248 0.000 0.929 44 E CB 0.010 29.847 29.700 0.228 0.000 0.998 44 E HN 0.211 nan 8.360 nan 0.000 0.442 45 P HA -0.027 nan 4.420 nan 0.000 0.262 45 P C 0.700 178.098 177.300 0.164 0.000 1.182 45 P CA 1.359 64.577 63.100 0.197 0.000 0.761 45 P CB 0.275 32.071 31.700 0.160 0.000 0.795 46 G N 1.704 110.618 108.800 0.189 0.000 2.225 46 G HA2 -0.199 3.762 3.960 0.001 0.000 0.254 46 G HA3 -0.199 3.762 3.960 0.001 0.000 0.254 46 G C 0.415 175.208 174.900 -0.177 0.000 0.988 46 G CA 0.060 45.160 45.100 -0.001 0.000 0.625 46 G HN 0.864 nan 8.290 nan 0.000 0.527 47 A N 0.672 123.526 122.820 0.057 0.000 2.316 47 A HA 0.878 5.198 4.320 0.001 0.000 0.284 47 A C 0.644 178.377 177.584 0.249 0.000 1.115 47 A CA 0.801 52.914 52.037 0.127 0.000 0.812 47 A CB 0.607 19.742 19.000 0.225 0.000 1.064 47 A HN 1.568 nan 8.150 nan 0.000 0.489 48 R N 0.261 120.927 120.500 0.276 0.000 2.728 48 R HA 0.429 4.769 4.340 0.001 0.000 0.274 48 R C -0.731 175.823 176.300 0.423 0.000 1.032 48 R CA 0.061 56.332 56.100 0.285 0.000 0.866 48 R CB -0.172 30.158 30.300 0.051 0.000 1.263 48 R HN 0.871 nan 8.270 nan 0.000 0.475 49 T N -1.364 113.449 114.554 0.432 0.000 2.860 49 T HA 0.228 4.578 4.350 0.001 0.000 0.299 49 T C 0.565 175.397 174.700 0.220 0.000 1.045 49 T CA -0.261 62.008 62.100 0.282 0.000 1.071 49 T CB 0.303 69.304 68.868 0.221 0.000 0.985 49 T HN 0.518 nan 8.240 nan 0.000 0.537 50 H N -0.316 118.791 119.070 0.062 0.000 2.730 50 H HA 0.104 4.660 4.556 0.000 0.000 0.376 50 H C -0.114 175.367 175.328 0.255 0.000 1.299 50 H CA -0.827 55.288 56.048 0.111 0.000 1.447 50 H CB 0.383 30.269 29.762 0.206 0.000 1.493 50 H HN 0.606 nan 8.280 nan 0.000 0.619 51 W N 2.292 123.796 121.300 0.341 0.000 2.223 51 W HA 0.038 4.698 4.660 0.001 0.000 0.334 51 W C 0.739 177.417 176.519 0.265 0.000 1.334 51 W CA 0.626 58.134 57.345 0.271 0.000 1.246 51 W CB 0.173 29.720 29.460 0.144 0.000 1.184 51 W HN 0.581 nan 8.180 nan 0.000 0.563 52 H N -0.750 118.332 119.070 0.020 0.000 2.932 52 H HA 0.622 5.178 4.556 0.001 0.000 0.307 52 H C -1.176 173.972 175.328 -0.300 0.000 1.391 52 H CA -1.041 54.829 56.048 -0.297 0.000 1.130 52 H CB 0.875 30.069 29.762 -0.947 0.000 1.836 52 H HN 0.287 nan 8.280 nan 0.000 0.522 53 S N 0.291 115.794 115.700 -0.330 0.000 2.588 53 S HA 0.457 4.928 4.470 0.001 0.000 0.275 53 S C -1.418 173.040 174.600 -0.236 0.000 1.130 53 S CA -0.890 57.216 58.200 -0.157 0.000 0.855 53 S CB 2.554 65.743 63.200 -0.019 0.000 1.116 53 S HN 0.771 nan 8.310 nan 0.000 0.472 54 H N 0.988 120.066 119.070 0.013 0.000 2.505 54 H HA 0.340 4.896 4.556 0.001 0.000 0.338 54 H C -2.086 173.259 175.328 0.028 0.000 1.057 54 H CA -1.680 54.383 56.048 0.024 0.000 1.202 54 H CB 2.081 31.885 29.762 0.069 0.000 1.466 54 H HN 0.418 nan 8.280 nan 0.000 0.499 55 P HA -0.119 nan 4.420 nan 0.000 0.218 55 P C 1.449 178.807 177.300 0.097 0.000 1.148 55 P CA 1.263 64.412 63.100 0.083 0.000 0.822 55 P CB 0.250 31.987 31.700 0.060 0.000 0.784 56 G N -2.231 106.645 108.800 0.127 0.000 2.986 56 G HA2 0.427 4.387 3.960 0.001 0.000 0.213 56 G HA3 0.427 4.387 3.960 0.001 0.000 0.213 56 G C 0.594 175.536 174.900 0.070 0.000 1.156 56 G CA 0.384 45.542 45.100 0.096 0.000 0.763 56 G HN 0.582 nan 8.290 nan 0.000 0.547 57 G N -1.044 107.810 108.800 0.089 0.000 2.712 57 G HA2 0.105 4.065 3.960 0.001 0.000 0.683 57 G HA3 0.105 4.065 3.960 0.001 0.000 0.683 57 G C -0.833 174.030 174.900 -0.061 0.000 1.320 57 G CA -0.038 45.078 45.100 0.025 0.000 0.847 57 G HN 0.806 nan 8.290 nan 0.000 0.553 58 Q N -1.293 118.437 119.800 -0.116 0.000 2.426 58 Q HA 0.677 5.017 4.340 0.001 0.000 0.278 58 Q C -1.495 174.393 176.000 -0.187 0.000 1.007 58 Q CA -0.980 54.715 55.803 -0.179 0.000 0.850 58 Q CB 1.884 30.488 28.738 -0.224 0.000 1.427 58 Q HN 0.826 nan 8.270 nan 0.000 0.391 59 I N 3.703 124.165 120.570 -0.179 0.000 2.436 59 I HA 0.407 4.577 4.170 0.001 0.000 0.289 59 I C -0.860 175.118 176.117 -0.231 0.000 1.010 59 I CA -0.690 60.488 61.300 -0.203 0.000 1.098 59 I CB 1.634 39.543 38.000 -0.151 0.000 1.266 59 I HN 0.455 nan 8.210 nan 0.000 0.434 60 L N 6.978 128.018 121.223 -0.304 0.000 2.317 60 L HA 0.635 4.975 4.340 0.001 0.000 0.281 60 L C -0.675 176.060 176.870 -0.224 0.000 1.024 60 L CA -0.713 53.932 54.840 -0.325 0.000 0.810 60 L CB 1.867 43.571 42.059 -0.592 0.000 1.240 60 L HN 0.461 nan 8.230 nan 0.000 0.427 61 I N 3.133 123.636 120.570 -0.112 0.000 2.448 61 I HA 0.264 4.435 4.170 0.001 0.000 0.281 61 I C -0.422 175.703 176.117 0.014 0.000 1.027 61 I CA -0.690 60.570 61.300 -0.067 0.000 1.111 61 I CB 2.094 40.059 38.000 -0.059 0.000 1.236 61 I HN 0.220 nan 8.210 nan 0.000 0.452 62 V N 5.103 125.015 119.914 -0.003 0.000 2.488 62 V HA 0.117 4.238 4.120 0.001 0.000 0.277 62 V C 1.276 177.398 176.094 0.047 0.000 1.046 62 V CA 0.145 62.481 62.300 0.059 0.000 0.986 62 V CB 1.065 32.894 31.823 0.011 0.000 0.989 62 V HN 0.925 nan 8.190 nan 0.000 0.475 63 T N 1.914 116.514 114.554 0.076 0.000 2.990 63 T HA 0.276 4.627 4.350 0.001 0.000 0.250 63 T C 0.566 175.293 174.700 0.046 0.000 1.041 63 T CA -0.134 61.993 62.100 0.046 0.000 1.010 63 T CB 0.312 69.204 68.868 0.040 0.000 1.003 63 T HN 0.563 nan 8.240 nan 0.000 0.499 64 R N -0.506 120.034 120.500 0.068 0.000 2.634 64 R HA 0.508 4.848 4.340 0.001 0.000 0.263 64 R C -0.002 176.346 176.300 0.080 0.000 1.060 64 R CA 0.369 56.505 56.100 0.062 0.000 0.898 64 R CB 0.952 31.287 30.300 0.059 0.000 1.253 64 R HN 0.490 nan 8.270 nan 0.000 0.461 65 G N 2.568 111.405 108.800 0.062 0.000 2.527 65 G HA2 -0.181 3.779 3.960 0.001 0.000 0.227 65 G HA3 -0.181 3.779 3.960 0.001 0.000 0.227 65 G C -1.347 173.584 174.900 0.053 0.000 1.291 65 G CA 0.093 45.237 45.100 0.073 0.000 0.904 65 G HN 0.698 nan 8.290 nan 0.000 0.577 66 K N -0.178 120.263 120.400 0.067 0.000 2.513 66 K HA 0.647 4.967 4.320 0.001 0.000 0.251 66 K C 0.135 176.761 176.600 0.044 0.000 0.939 66 K CA 0.026 56.321 56.287 0.013 0.000 0.793 66 K CB 1.316 33.821 32.500 0.008 0.000 1.241 66 K HN 1.647 nan 8.250 nan 0.000 0.431 67 G N 2.079 110.837 108.800 -0.070 0.000 2.870 67 G HA2 0.690 4.650 3.960 0.001 0.000 0.299 67 G HA3 0.690 4.650 3.960 0.001 0.000 0.299 67 G C -1.847 172.854 174.900 -0.332 0.000 1.324 67 G CA -0.667 44.438 45.100 0.007 0.000 0.808 67 G HN 0.352 nan 8.290 nan 0.000 0.535 68 F N -0.787 119.172 119.950 0.015 0.000 2.578 68 F HA 0.594 5.121 4.527 0.000 0.000 0.311 68 F C -1.097 174.554 175.800 -0.248 0.000 1.094 68 F CA -0.725 57.209 58.000 -0.110 0.000 0.923 68 F CB 2.667 41.597 39.000 -0.118 0.000 1.230 68 F HN 0.521 nan 8.300 nan 0.000 0.450 69 Y N 2.750 122.897 120.300 -0.256 0.000 2.391 69 Y HA 0.609 5.159 4.550 0.000 0.000 0.341 69 Y C -1.231 174.402 175.900 -0.446 0.000 0.965 69 Y CA -0.753 57.125 58.100 -0.370 0.000 1.067 69 Y CB 1.711 40.033 38.460 -0.230 0.000 1.199 69 Y HN 0.668 nan 8.280 nan 0.000 0.450 70 Q N 4.566 123.599 119.800 -1.278 0.000 2.271 70 Q HA 0.364 4.704 4.340 0.001 0.000 0.268 70 Q C -1.642 173.952 176.000 -0.677 0.000 1.021 70 Q CA -0.694 54.565 55.803 -0.907 0.000 0.802 70 Q CB 1.765 30.090 28.738 -0.689 0.000 1.282 70 Q HN 0.826 nan 8.270 nan 0.000 0.431 71 E N 2.027 121.997 120.200 -0.382 0.000 2.313 71 E HA 0.241 4.592 4.350 0.001 0.000 0.272 71 E C -0.719 176.013 176.600 0.220 0.000 1.038 71 E CA -0.714 55.675 56.400 -0.018 0.000 0.863 71 E CB 1.143 30.820 29.700 -0.038 0.000 1.060 71 E HN 0.383 nan 8.360 nan 0.000 0.402 72 R N 0.949 121.608 120.500 0.265 0.000 2.485 72 R HA -0.029 4.311 4.340 0.001 0.000 0.304 72 R C 0.858 177.166 176.300 0.014 0.000 0.934 72 R CA 1.542 57.647 56.100 0.008 0.000 1.102 72 R CB -0.351 29.837 30.300 -0.185 0.000 0.906 72 R HN 0.831 nan 8.270 nan 0.000 0.407 73 G N 2.814 111.628 108.800 0.024 0.000 2.162 73 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 73 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 73 G C -0.334 174.593 174.900 0.045 0.000 0.976 73 G CA 0.406 45.519 45.100 0.021 0.000 0.655 73 G HN 0.520 nan 8.290 nan 0.000 0.533 74 K N 0.105 120.546 120.400 0.069 0.000 2.340 74 K HA 0.561 4.881 4.320 0.001 0.000 0.244 74 K C -2.744 173.890 176.600 0.056 0.000 0.973 74 K CA -2.067 54.249 56.287 0.048 0.000 0.828 74 K CB 1.757 34.272 32.500 0.026 0.000 1.226 74 K HN -0.052 nan 8.250 nan 0.000 0.437 75 P HA 0.058 nan 4.420 nan 0.000 0.268 75 P C -0.773 176.545 177.300 0.031 0.000 1.205 75 P CA -0.094 63.035 63.100 0.049 0.000 0.771 75 P CB 0.460 32.186 31.700 0.042 0.000 0.858 76 A N 3.518 126.366 122.820 0.048 0.000 2.445 76 A HA 0.221 4.542 4.320 0.001 0.000 0.242 76 A C 0.420 178.050 177.584 0.077 0.000 1.075 76 A CA -0.073 51.982 52.037 0.029 0.000 0.777 76 A CB -0.097 18.964 19.000 0.103 0.000 1.013 76 A HN 0.605 nan 8.150 nan 0.000 0.493 77 R N 2.090 122.620 120.500 0.051 0.000 2.393 77 R HA 0.556 4.896 4.340 0.001 0.000 0.310 77 R C -1.119 175.145 176.300 -0.060 0.000 0.968 77 R CA -0.546 55.576 56.100 0.037 0.000 0.867 77 R CB 0.546 30.902 30.300 0.093 0.000 1.124 77 R HN 0.671 nan 8.270 nan 0.000 0.450 78 I N 5.621 126.088 120.570 -0.171 0.000 2.474 78 I HA 0.167 4.338 4.170 0.001 0.000 0.287 78 I C -0.161 175.777 176.117 -0.298 0.000 1.048 78 I CA -0.345 60.683 61.300 -0.453 0.000 1.383 78 I CB 1.031 38.805 38.000 -0.377 0.000 1.412 78 I HN 0.419 nan 8.210 nan 0.000 0.531 79 L N 6.293 127.316 121.223 -0.334 0.000 2.329 79 L HA 0.581 4.921 4.340 0.001 0.000 0.279 79 L C -0.138 176.643 176.870 -0.149 0.000 1.014 79 L CA -0.689 54.037 54.840 -0.190 0.000 0.814 79 L CB 1.554 43.526 42.059 -0.144 0.000 1.257 79 L HN 0.434 nan 8.230 nan 0.000 0.424 80 K N 0.758 121.100 120.400 -0.097 0.000 2.439 80 K HA 0.371 4.691 4.320 0.001 0.000 0.260 80 K C -0.885 175.695 176.600 -0.034 0.000 1.032 80 K CA -1.206 55.047 56.287 -0.057 0.000 0.882 80 K CB 2.288 34.755 32.500 -0.056 0.000 1.420 80 K HN 0.592 nan 8.250 nan 0.000 0.455 81 K N 0.236 120.628 120.400 -0.013 0.000 2.504 81 K HA 0.106 4.426 4.320 0.001 0.000 0.278 81 K C 1.009 177.597 176.600 -0.020 0.000 1.025 81 K CA 1.857 58.142 56.287 -0.005 0.000 1.093 81 K CB -0.466 32.036 32.500 0.002 0.000 0.873 81 K HN 0.885 nan 8.250 nan 0.000 0.483 82 G N 3.091 111.878 108.800 -0.022 0.000 2.234 82 G HA2 -0.207 3.754 3.960 0.001 0.000 0.235 82 G HA3 -0.207 3.754 3.960 0.001 0.000 0.235 82 G C -0.396 174.474 174.900 -0.050 0.000 0.997 82 G CA 0.107 45.187 45.100 -0.033 0.000 0.623 82 G HN 0.712 nan 8.290 nan 0.000 0.514 83 D N 0.375 120.738 120.400 -0.062 0.000 2.372 83 D HA 0.505 5.145 4.640 0.001 0.000 0.243 83 D C 0.295 176.528 176.300 -0.112 0.000 1.121 83 D CA 0.223 54.170 54.000 -0.089 0.000 0.898 83 D CB 1.837 42.574 40.800 -0.104 0.000 1.202 83 D HN 0.217 nan 8.370 nan 0.000 0.428 84 V N 2.378 122.214 119.914 -0.130 0.000 2.487 84 V HA 0.290 4.410 4.120 0.001 0.000 0.298 84 V C -0.137 175.828 176.094 -0.214 0.000 1.028 84 V CA -0.817 61.388 62.300 -0.158 0.000 0.860 84 V CB 2.016 33.766 31.823 -0.123 0.000 0.991 84 V HN 0.236 nan 8.190 nan 0.000 0.427 85 V N 4.317 124.050 119.914 -0.303 0.000 2.357 85 V HA 0.407 4.528 4.120 0.001 0.000 0.284 85 V C 0.039 175.898 176.094 -0.393 0.000 1.018 85 V CA -0.676 61.364 62.300 -0.434 0.000 0.841 85 V CB 1.488 32.883 31.823 -0.713 0.000 0.991 85 V HN 0.891 nan 8.190 nan 0.000 0.437 86 E N 5.249 125.262 120.200 -0.311 0.000 2.089 86 E HA 0.447 4.798 4.350 0.001 0.000 0.284 86 E C -0.843 175.609 176.600 -0.248 0.000 1.023 86 E CA -0.236 56.024 56.400 -0.234 0.000 0.819 86 E CB 1.448 31.059 29.700 -0.148 0.000 1.076 86 E HN 0.589 nan 8.360 nan 0.000 0.396 87 I N 5.909 126.326 120.570 -0.256 0.000 2.330 87 I HA 0.243 4.413 4.170 0.001 0.000 0.286 87 I C -2.214 173.842 176.117 -0.102 0.000 1.025 87 I CA -2.349 58.821 61.300 -0.217 0.000 1.197 87 I CB 0.748 38.522 38.000 -0.378 0.000 1.358 87 I HN 0.181 nan 8.210 nan 0.000 0.467 88 P HA 0.194 nan 4.420 nan 0.000 0.272 88 P C -2.496 174.817 177.300 0.022 0.000 1.230 88 P CA -1.411 61.683 63.100 -0.010 0.000 0.788 88 P CB -0.283 31.419 31.700 0.004 0.000 0.949 89 P HA -0.103 nan 4.420 nan 0.000 0.260 89 P C 0.133 177.468 177.300 0.058 0.000 1.172 89 P CA 0.979 64.111 63.100 0.053 0.000 0.760 89 P CB -0.263 31.463 31.700 0.043 0.000 0.773 90 N N -0.826 117.919 118.700 0.074 0.000 2.936 90 N HA -0.146 4.595 4.740 0.001 0.000 0.236 90 N C -0.412 175.141 175.510 0.072 0.000 0.930 90 N CA 0.570 53.657 53.050 0.060 0.000 0.966 90 N CB -1.770 36.741 38.487 0.040 0.000 1.090 90 N HN 0.205 nan 8.380 nan 0.000 0.592 91 V N 2.060 122.033 119.914 0.099 0.000 2.521 91 V HA 0.105 4.225 4.120 0.001 0.000 0.286 91 V C 1.023 177.248 176.094 0.218 0.000 1.034 91 V CA -0.216 62.159 62.300 0.125 0.000 1.045 91 V CB 1.478 33.367 31.823 0.111 0.000 0.974 91 V HN -0.010 nan 8.190 nan 0.000 0.480 92 V N 7.277 127.291 119.914 0.166 0.000 2.488 92 V HA 0.391 4.511 4.120 0.001 0.000 0.277 92 V C 0.202 176.504 176.094 0.347 0.000 1.046 92 V CA -0.060 62.349 62.300 0.182 0.000 0.986 92 V CB 0.336 32.208 31.823 0.082 0.000 0.989 92 V HN 1.096 nan 8.190 nan 0.000 0.475 93 H N 3.799 123.037 119.070 0.280 0.000 2.981 93 H HA 0.504 5.060 4.556 0.000 0.000 0.327 93 H C -1.782 173.678 175.328 0.220 0.000 1.342 93 H CA -1.060 55.114 56.048 0.210 0.000 1.123 93 H CB 1.412 31.168 29.762 -0.010 0.000 1.851 93 H HN 0.689 nan 8.280 nan 0.000 0.531 94 W N 1.271 122.478 121.300 -0.155 0.000 3.029 94 W HA 0.609 5.270 4.660 0.000 0.000 0.339 94 W C -1.696 174.961 176.519 0.231 0.000 1.198 94 W CA -0.976 56.306 57.345 -0.105 0.000 1.148 94 W CB 1.046 30.198 29.460 -0.513 0.000 1.451 94 W HN 0.970 nan 8.180 nan 0.000 0.564 95 H N -0.327 119.012 119.070 0.449 0.000 2.985 95 H HA 0.910 5.467 4.556 0.000 0.000 0.360 95 H C -0.225 175.208 175.328 0.175 0.000 1.221 95 H CA -0.627 55.533 56.048 0.188 0.000 1.121 95 H CB 1.941 31.827 29.762 0.207 0.000 1.854 95 H HN 0.932 nan 8.280 nan 0.000 0.551 96 G N -0.704 108.100 108.800 0.007 0.000 2.321 96 G HA2 0.502 4.462 3.960 0.001 0.000 0.296 96 G HA3 0.502 4.462 3.960 0.001 0.000 0.296 96 G C -1.429 173.484 174.900 0.022 0.000 1.287 96 G CA -0.541 44.294 45.100 -0.442 0.000 0.846 96 G HN 0.924 nan 8.290 nan 0.000 0.508 97 A N -0.659 122.251 122.820 0.150 0.000 2.287 97 A HA 0.884 5.204 4.320 0.001 0.000 0.273 97 A C 1.034 178.934 177.584 0.527 0.000 1.091 97 A CA 0.767 53.004 52.037 0.333 0.000 0.817 97 A CB 0.291 19.500 19.000 0.349 0.000 1.069 97 A HN 2.406 nan 8.150 nan 0.000 0.492 98 A N 0.991 124.100 122.820 0.483 0.000 2.386 98 A HA 0.503 4.823 4.320 0.001 0.000 0.246 98 A C -1.475 176.363 177.584 0.423 0.000 1.089 98 A CA -0.821 51.544 52.037 0.547 0.000 0.790 98 A CB -0.498 18.742 19.000 0.401 0.000 1.042 98 A HN 0.558 nan 8.150 nan 0.000 0.497 99 P HA -0.085 nan 4.420 nan 0.000 0.222 99 P C 0.063 177.488 177.300 0.209 0.000 1.147 99 P CA 1.793 65.073 63.100 0.301 0.000 0.790 99 P CB 0.059 31.878 31.700 0.199 0.000 0.780 100 D N -2.519 117.994 120.400 0.189 0.000 2.620 100 D HA 0.167 4.808 4.640 0.001 0.000 0.260 100 D C -0.117 176.262 176.300 0.132 0.000 1.367 100 D CA -0.277 53.806 54.000 0.139 0.000 0.805 100 D CB -0.037 40.830 40.800 0.111 0.000 1.096 100 D HN 0.117 nan 8.370 nan 0.000 0.488 101 E N 0.632 120.928 120.200 0.160 0.000 2.363 101 E HA 0.159 4.510 4.350 0.001 0.000 0.281 101 E C -1.080 175.627 176.600 0.177 0.000 0.953 101 E CA -0.746 55.740 56.400 0.143 0.000 0.778 101 E CB 1.992 31.765 29.700 0.121 0.000 1.220 101 E HN 0.182 nan 8.360 nan 0.000 0.431 102 E N 3.453 123.749 120.200 0.161 0.000 2.392 102 E HA 0.299 4.649 4.350 0.001 0.000 0.259 102 E C -0.997 175.734 176.600 0.217 0.000 1.108 102 E CA -0.586 55.934 56.400 0.200 0.000 0.916 102 E CB 1.198 30.996 29.700 0.162 0.000 0.989 102 E HN 0.268 nan 8.360 nan 0.000 0.432 103 L N 2.296 123.699 121.223 0.301 0.000 2.385 103 L HA 0.429 4.769 4.340 0.001 0.000 0.273 103 L C -1.557 175.542 176.870 0.383 0.000 0.990 103 L CA -0.789 54.243 54.840 0.320 0.000 0.821 103 L CB 2.052 44.316 42.059 0.341 0.000 1.279 103 L HN 0.495 nan 8.230 nan 0.000 0.412 104 V N 4.539 124.622 119.914 0.282 0.000 2.540 104 V HA 0.677 4.798 4.120 0.001 0.000 0.302 104 V C -0.986 175.263 176.094 0.259 0.000 1.035 104 V CA -0.465 61.969 62.300 0.224 0.000 0.873 104 V CB 1.505 33.402 31.823 0.124 0.000 0.992 104 V HN 1.048 nan 8.190 nan 0.000 0.428 105 H N 2.276 121.469 119.070 0.204 0.000 3.037 105 H HA 0.739 5.296 4.556 0.001 0.000 0.355 105 H C -1.394 173.974 175.328 0.065 0.000 1.263 105 H CA -1.011 55.112 56.048 0.125 0.000 1.129 105 H CB 1.223 31.070 29.762 0.142 0.000 1.861 105 H HN 0.457 nan 8.280 nan 0.000 0.546 106 I N 1.782 122.405 120.570 0.088 0.000 2.428 106 I HA 0.484 4.654 4.170 0.001 0.000 0.289 106 I C 0.810 176.873 176.117 -0.089 0.000 1.019 106 I CA 0.006 61.257 61.300 -0.082 0.000 1.351 106 I CB 1.282 39.231 38.000 -0.086 0.000 1.412 106 I HN 0.833 nan 8.210 nan 0.000 0.513 107 G N 6.671 115.034 108.800 -0.730 0.000 2.461 107 G HA2 0.753 4.713 3.960 0.001 0.000 0.323 107 G HA3 0.753 4.713 3.960 0.001 0.000 0.323 107 G C -0.889 173.584 174.900 -0.711 0.000 1.229 107 G CA -0.467 44.060 45.100 -0.956 0.000 0.941 107 G HN 0.487 nan 8.290 nan 0.000 0.477 108 I N 1.478 121.876 120.570 -0.288 0.000 2.411 108 I HA 0.219 4.389 4.170 0.001 0.000 0.284 108 I C 0.017 176.095 176.117 -0.064 0.000 1.012 108 I CA -0.544 60.673 61.300 -0.139 0.000 1.119 108 I CB 2.066 39.996 38.000 -0.118 0.000 1.261 108 I HN 0.250 nan 8.210 nan 0.000 0.448 109 S N 4.309 120.019 115.700 0.016 0.000 2.416 109 S HA 0.291 4.762 4.470 0.001 0.000 0.287 109 S C 0.390 174.998 174.600 0.013 0.000 1.139 109 S CA -0.666 57.517 58.200 -0.028 0.000 1.058 109 S CB 0.550 63.782 63.200 0.053 0.000 0.967 109 S HN 0.720 nan 8.310 nan 0.000 0.495 110 T N 1.161 115.710 114.554 -0.008 0.000 2.922 110 T HA 0.414 4.764 4.350 0.001 0.000 0.285 110 T C -0.037 174.698 174.700 0.059 0.000 1.005 110 T CA -0.936 61.178 62.100 0.024 0.000 1.061 110 T CB 0.373 69.241 68.868 -0.000 0.000 1.007 110 T HN 0.625 nan 8.240 nan 0.000 0.502 111 Q N 0.065 119.909 119.800 0.074 0.000 2.439 111 Q HA -0.163 4.177 4.340 0.001 0.000 0.325 111 Q C 1.004 177.080 176.000 0.127 0.000 1.372 111 Q CA 0.245 56.105 55.803 0.095 0.000 0.909 111 Q CB -1.911 26.874 28.738 0.078 0.000 1.167 111 Q HN 0.645 nan 8.270 nan 0.000 0.418 112 V N -0.367 119.630 119.914 0.137 0.000 2.469 112 V HA -0.295 3.825 4.120 0.001 0.000 0.251 112 V C 2.199 178.382 176.094 0.148 0.000 1.064 112 V CA 2.301 64.688 62.300 0.146 0.000 1.066 112 V CB -0.570 31.340 31.823 0.144 0.000 0.667 112 V HN 0.699 nan 8.190 nan 0.000 0.461 113 H N -0.077 119.034 119.070 0.068 0.000 2.518 113 H HA -0.069 4.487 4.556 0.001 0.000 0.289 113 H C 1.992 177.352 175.328 0.053 0.000 1.051 113 H CA 1.166 57.248 56.048 0.056 0.000 1.280 113 H CB 0.076 29.864 29.762 0.045 0.000 1.380 113 H HN 0.389 nan 8.280 nan 0.000 0.566 114 L N -0.161 121.141 121.223 0.132 0.000 2.465 114 L HA 0.084 4.424 4.340 0.001 0.000 0.224 114 L C 1.089 177.975 176.870 0.027 0.000 1.145 114 L CA 0.563 55.454 54.840 0.084 0.000 0.834 114 L CB -0.046 42.073 42.059 0.100 0.000 0.944 114 L HN 0.422 nan 8.230 nan 0.000 0.451 115 G N -0.544 108.269 108.800 0.022 0.000 2.340 115 G HA2 0.019 3.980 3.960 0.001 0.000 0.527 115 G HA3 0.019 3.980 3.960 0.001 0.000 0.527 115 G C -3.087 171.842 174.900 0.048 0.000 1.381 115 G CA -1.010 44.096 45.100 0.011 0.000 1.001 115 G HN -0.200 nan 8.290 nan 0.000 0.626 116 P HA 0.562 nan 4.420 nan 0.000 0.276 116 P C 0.399 177.673 177.300 -0.043 0.000 1.261 116 P CA 0.353 63.478 63.100 0.042 0.000 0.800 116 P CB 0.855 32.585 31.700 0.049 0.000 1.066 117 A N 0.663 123.389 122.820 -0.157 0.000 2.520 117 A HA 0.059 4.379 4.320 0.001 0.000 0.235 117 A C 0.385 177.748 177.584 -0.368 0.000 1.065 117 A CA 0.046 51.755 52.037 -0.545 0.000 0.764 117 A CB -0.591 17.863 19.000 -0.911 0.000 1.002 117 A HN 0.639 nan 8.150 nan 0.000 0.502 118 E N 1.642 121.608 120.200 -0.390 0.000 2.113 118 E HA 0.378 4.728 4.350 0.001 0.000 0.273 118 E C -1.543 174.921 176.600 -0.226 0.000 0.924 118 E CA -0.394 55.900 56.400 -0.177 0.000 0.764 118 E CB 0.565 30.215 29.700 -0.082 0.000 1.104 118 E HN 0.604 nan 8.360 nan 0.000 0.406 119 W N 5.399 126.751 121.300 0.087 0.000 2.361 119 W HA 0.375 5.035 4.660 0.001 0.000 0.309 119 W C -0.172 176.435 176.519 0.147 0.000 1.122 119 W CA -0.570 56.862 57.345 0.145 0.000 1.208 119 W CB 0.776 30.353 29.460 0.195 0.000 1.246 119 W HN 0.454 nan 8.180 nan 0.000 0.490 120 L N 2.038 123.502 121.223 0.400 0.000 2.798 120 L HA 0.798 5.139 4.340 0.001 0.000 0.230 120 L C 1.187 178.220 176.870 0.273 0.000 1.868 120 L CA -1.288 53.713 54.840 0.268 0.000 2.126 120 L CB -0.556 41.621 42.059 0.197 0.000 2.569 120 L HN 0.430 nan 8.230 nan 0.000 0.592 121 G N -0.472 108.444 108.800 0.195 0.000 2.572 121 G HA2 0.315 4.275 3.960 0.001 0.000 0.261 121 G HA3 0.315 4.275 3.960 0.001 0.000 0.261 121 G C -0.352 174.566 174.900 0.029 0.000 1.197 121 G CA -0.301 44.849 45.100 0.082 0.000 0.870 121 G HN 0.367 nan 8.290 nan 0.000 0.548 122 S N -1.468 114.028 115.700 -0.341 0.000 2.573 122 S HA 0.131 4.602 4.470 0.001 0.000 0.277 122 S C 0.505 175.038 174.600 -0.113 0.000 1.346 122 S CA -0.431 57.477 58.200 -0.485 0.000 1.034 122 S CB 1.129 64.050 63.200 -0.465 0.000 0.879 122 S HN 0.422 nan 8.310 nan 0.000 0.528 123 V N 3.710 123.447 119.914 -0.295 0.000 2.427 123 V HA 0.196 4.317 4.120 0.001 0.000 0.268 123 V C 1.053 176.998 176.094 -0.250 0.000 1.046 123 V CA -0.606 61.449 62.300 -0.408 0.000 0.970 123 V CB 0.253 31.416 31.823 -1.100 0.000 1.001 123 V HN 1.063 nan 8.190 nan 0.000 0.476 124 T N 1.850 116.353 114.554 -0.085 0.000 2.813 124 T HA 0.165 4.516 4.350 0.001 0.000 0.297 124 T C 1.061 175.721 174.700 -0.067 0.000 1.036 124 T CA -0.514 61.547 62.100 -0.065 0.000 1.044 124 T CB 0.997 69.861 68.868 -0.007 0.000 0.993 124 T HN 0.592 nan 8.240 nan 0.000 0.535 125 E N 1.141 121.312 120.200 -0.048 0.000 2.110 125 E HA -0.099 4.251 4.350 0.001 0.000 0.193 125 E C 2.672 179.288 176.600 0.027 0.000 0.988 125 E CA 1.782 58.176 56.400 -0.008 0.000 0.804 125 E CB -0.882 28.810 29.700 -0.012 0.000 0.745 125 E HN 0.961 nan 8.360 nan 0.000 0.458 126 E N 1.658 121.866 120.200 0.013 0.000 2.047 126 E HA -0.203 4.147 4.350 0.001 0.000 0.191 126 E C 1.873 178.490 176.600 0.028 0.000 0.987 126 E CA 1.429 57.840 56.400 0.019 0.000 0.799 126 E CB -0.679 29.031 29.700 0.017 0.000 0.752 126 E HN 0.450 nan 8.360 nan 0.000 0.449 127 E N -1.188 119.037 120.200 0.042 0.000 2.058 127 E HA -0.151 4.199 4.350 0.001 0.000 0.194 127 E C 2.077 178.693 176.600 0.027 0.000 0.997 127 E CA 1.416 57.862 56.400 0.077 0.000 0.801 127 E CB -0.302 29.483 29.700 0.143 0.000 0.746 127 E HN 0.688 nan 8.360 nan 0.000 0.450 128 Y N 1.477 121.663 120.300 -0.190 0.000 2.163 128 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 128 Y C 2.466 178.279 175.900 -0.146 0.000 1.136 128 Y CA 1.754 59.700 58.100 -0.257 0.000 1.147 128 Y CB -0.049 38.206 38.460 -0.342 0.000 0.987 128 Y HN -0.184 nan 8.280 nan 0.000 0.509 129 R N 0.603 121.062 120.500 -0.069 0.000 2.083 129 R HA -0.199 4.141 4.340 0.001 0.000 0.237 129 R C 2.217 178.430 176.300 -0.146 0.000 1.137 129 R CA 2.167 58.197 56.100 -0.118 0.000 0.951 129 R CB -0.201 30.089 30.300 -0.017 0.000 0.851 129 R HN 0.307 nan 8.270 nan 0.000 0.434 130 K N -0.327 120.029 120.400 -0.073 0.000 2.097 130 K HA -0.085 4.235 4.320 0.001 0.000 0.206 130 K C 2.057 178.617 176.600 -0.066 0.000 1.049 130 K CA 1.270 57.531 56.287 -0.042 0.000 0.933 130 K CB -0.094 32.411 32.500 0.010 0.000 0.717 130 K HN 0.250 nan 8.250 nan 0.000 0.442 131 A N 0.928 123.693 122.820 -0.091 0.000 1.969 131 A HA -0.146 4.175 4.320 0.001 0.000 0.218 131 A C 2.152 179.511 177.584 -0.374 0.000 1.169 131 A CA 2.192 54.162 52.037 -0.112 0.000 0.635 131 A CB -0.506 18.548 19.000 0.090 0.000 0.810 131 A HN 0.483 nan 8.150 nan 0.000 0.445 132 T N -4.018 110.183 114.554 -0.588 0.000 2.964 132 T HA 0.410 4.760 4.350 0.001 0.000 0.249 132 T C 0.800 175.306 174.700 -0.322 0.000 1.000 132 T CA 0.833 62.436 62.100 -0.829 0.000 0.992 132 T CB -0.542 67.547 68.868 -1.297 0.000 1.087 132 T HN 0.637 nan 8.240 nan 0.000 0.489 133 E N 1.215 121.280 120.200 -0.226 0.000 2.480 133 E HA 0.430 4.781 4.350 0.001 0.000 0.258 133 E C 1.345 177.928 176.600 -0.028 0.000 0.984 133 E CA 0.161 56.504 56.400 -0.095 0.000 0.930 133 E CB -1.378 28.283 29.700 -0.065 0.000 0.936 133 E HN 1.450 nan 8.360 nan 0.000 0.466 134 G N 1.922 110.728 108.800 0.009 0.000 2.168 134 G HA2 -0.262 3.699 3.960 0.001 0.000 0.263 134 G HA3 -0.262 3.699 3.960 0.001 0.000 0.263 134 G C 0.578 175.515 174.900 0.063 0.000 0.977 134 G CA 0.805 45.925 45.100 0.033 0.000 0.659 134 G HN 0.674 nan 8.290 nan 0.000 0.533 135 K N 0.000 120.464 120.400 0.106 0.000 2.780 135 K HA 0.000 4.320 4.320 0.001 0.000 0.191 135 K CA 0.000 56.389 56.287 0.170 0.000 0.838 135 K CB 0.000 32.679 32.500 0.299 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543