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 1jpy_1_B DATA FIRST_RESID 8 DATA SEQUENCE HTFFQKPESC PPVPGGSMKL DIGIINENQR VSMSRNIESR STSPWNYTVT DATA SEQUENCE WDPNRYPSEV VQAQcRNLGc INAQGKEDIS MNSVPIQQET LVVRRKHQGC DATA SEQUENCE SVSFQLEKVL VTVGcTcVTP V 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.404 175.328 0.127 0.000 0.993 8 H CA 0.000 56.114 56.048 0.110 0.000 1.023 8 H CB 0.000 29.801 29.762 0.065 0.000 1.292 9 T N -0.909 113.694 114.554 0.081 0.000 3.215 9 T HA 0.129 4.479 4.350 0.000 0.000 0.254 9 T C 1.503 176.207 174.700 0.007 0.000 1.149 9 T CA 1.350 63.480 62.100 0.051 0.000 1.042 9 T CB -0.708 68.174 68.868 0.023 0.000 0.966 9 T HN 0.524 nan 8.240 nan 0.000 0.534 10 F N 1.080 120.923 119.950 -0.178 0.000 2.293 10 F HA 0.208 4.735 4.527 0.000 0.000 0.300 10 F C 0.959 176.423 175.800 -0.560 0.000 1.086 10 F CA 0.296 58.059 58.000 -0.395 0.000 1.375 10 F CB -0.129 38.525 39.000 -0.577 0.000 1.045 10 F HN 0.189 nan 8.300 nan 0.000 0.516 11 F N 0.090 120.128 119.950 0.146 0.000 2.695 11 F HA 0.226 4.753 4.527 0.000 0.000 0.303 11 F C 1.146 176.944 175.800 -0.004 0.000 1.091 11 F CA -0.300 57.741 58.000 0.068 0.000 1.300 11 F CB -0.666 38.421 39.000 0.144 0.000 1.071 11 F HN -0.116 nan 8.300 nan 0.000 0.578 12 Q N 0.236 120.078 119.800 0.070 0.000 2.272 12 Q HA 0.428 4.768 4.340 0.000 0.000 0.192 12 Q C -0.225 175.769 176.000 -0.010 0.000 1.059 12 Q CA -0.414 55.415 55.803 0.043 0.000 1.084 12 Q CB 1.069 29.830 28.738 0.039 0.000 1.139 12 Q HN 0.069 nan 8.270 nan 0.000 0.593 13 K N 0.226 120.627 120.400 0.001 0.000 2.480 13 K HA 0.480 4.800 4.320 0.000 0.000 0.258 13 K C -2.587 174.008 176.600 -0.008 0.000 0.990 13 K CA -1.951 54.329 56.287 -0.012 0.000 0.857 13 K CB 1.548 34.046 32.500 -0.002 0.000 1.384 13 K HN 0.349 nan 8.250 nan 0.000 0.446 14 P HA 0.058 nan 4.420 nan 0.000 0.276 14 P C 0.385 177.683 177.300 -0.003 0.000 1.243 14 P CA -0.153 62.941 63.100 -0.009 0.000 0.768 14 P CB 0.855 32.547 31.700 -0.013 0.000 0.856 15 E N 2.397 122.597 120.200 0.001 0.000 2.172 15 E HA -0.248 4.102 4.350 0.000 0.000 0.213 15 E C 0.808 177.409 176.600 0.002 0.000 1.051 15 E CA 2.144 58.546 56.400 0.003 0.000 0.860 15 E CB -0.409 29.293 29.700 0.004 0.000 0.755 15 E HN 0.548 nan 8.360 nan 0.000 0.462 16 S N -0.443 115.257 115.700 -0.000 0.000 3.110 16 S HA 0.041 4.511 4.470 0.000 0.000 0.253 16 S C 0.421 175.020 174.600 -0.002 0.000 1.074 16 S CA -0.268 57.932 58.200 -0.001 0.000 1.201 16 S CB -1.117 62.081 63.200 -0.002 0.000 0.889 16 S HN 0.140 nan 8.310 nan 0.000 0.490 17 C N 1.936 121.236 119.300 -0.001 0.000 2.435 17 C HA 0.595 5.055 4.460 0.000 0.000 0.333 17 C C -2.259 172.732 174.990 0.001 0.000 1.202 17 C CA -1.702 57.315 59.018 -0.001 0.000 1.830 17 C CB 0.942 28.680 27.740 -0.002 0.000 2.326 17 C HN 0.368 nan 8.230 nan 0.000 0.507 18 P HA 0.170 nan 4.420 nan 0.000 0.261 18 P C -2.243 175.059 177.300 0.004 0.000 1.203 18 P CA -0.279 62.822 63.100 0.002 0.000 0.767 18 P CB -0.420 31.280 31.700 0.001 0.000 0.785 19 P HA 0.041 nan 4.420 nan 0.000 0.269 19 P C -0.736 176.569 177.300 0.007 0.000 1.205 19 P CA 0.239 63.343 63.100 0.006 0.000 0.780 19 P CB 0.435 32.139 31.700 0.005 0.000 0.858 20 V N 3.134 123.054 119.914 0.010 0.000 2.569 20 V HA 0.276 4.396 4.120 0.000 0.000 0.301 20 V C -2.247 173.854 176.094 0.011 0.000 1.044 20 V CA -1.671 60.636 62.300 0.011 0.000 0.874 20 V CB 1.550 33.382 31.823 0.015 0.000 1.002 20 V HN 0.544 nan 8.190 nan 0.000 0.424 21 P HA 0.173 nan 4.420 nan 0.000 0.263 21 P C 1.104 178.410 177.300 0.009 0.000 1.168 21 P CA 1.673 64.776 63.100 0.006 0.000 0.759 21 P CB 0.379 32.081 31.700 0.002 0.000 0.782 22 G N 2.074 110.878 108.800 0.007 0.000 2.304 22 G HA2 -0.154 3.806 3.960 0.000 0.000 0.252 22 G HA3 -0.154 3.806 3.960 0.000 0.000 0.252 22 G C 0.789 175.698 174.900 0.015 0.000 1.014 22 G CA 0.328 45.434 45.100 0.011 0.000 0.619 22 G HN 1.293 nan 8.290 nan 0.000 0.525 23 G N -1.119 107.691 108.800 0.016 0.000 2.248 23 G HA2 0.124 4.084 3.960 0.000 0.000 0.263 23 G HA3 0.124 4.084 3.960 0.000 0.000 0.263 23 G C 0.135 175.050 174.900 0.024 0.000 1.082 23 G CA 0.869 45.981 45.100 0.020 0.000 0.863 23 G HN 1.773 nan 8.290 nan 0.000 0.495 24 S N -0.465 115.251 115.700 0.026 0.000 2.664 24 S HA 0.872 5.342 4.470 0.000 0.000 0.304 24 S C 0.488 175.111 174.600 0.039 0.000 1.099 24 S CA -0.703 57.515 58.200 0.030 0.000 1.003 24 S CB 1.599 64.818 63.200 0.031 0.000 1.092 24 S HN 0.481 nan 8.310 nan 0.000 0.525 25 M N 1.049 120.677 119.600 0.047 0.000 2.706 25 M HA 0.521 5.001 4.480 0.000 0.000 0.304 25 M C -0.428 175.908 176.300 0.059 0.000 1.217 25 M CA -0.782 54.555 55.300 0.062 0.000 0.922 25 M CB 0.924 33.583 32.600 0.097 0.000 1.637 25 M HN 0.379 nan 8.290 nan 0.000 0.492 26 K N 1.775 122.209 120.400 0.057 0.000 2.248 26 K HA 0.461 4.781 4.320 0.000 0.000 0.281 26 K C -1.725 174.905 176.600 0.051 0.000 1.054 26 K CA -0.537 55.778 56.287 0.047 0.000 0.903 26 K CB 0.789 33.307 32.500 0.031 0.000 1.077 26 K HN 0.537 nan 8.250 nan 0.000 0.474 27 L N 5.110 126.358 121.223 0.041 0.000 2.294 27 L HA 0.361 4.701 4.340 0.000 0.000 0.283 27 L C -1.157 175.702 176.870 -0.018 0.000 1.015 27 L CA -0.336 54.513 54.840 0.016 0.000 0.831 27 L CB 1.012 43.070 42.059 -0.001 0.000 1.217 27 L HN 0.590 nan 8.230 nan 0.000 0.420 28 D N 4.591 124.982 120.400 -0.016 0.000 2.372 28 D HA 0.236 4.876 4.640 0.000 0.000 0.243 28 D C 0.444 176.704 176.300 -0.067 0.000 1.121 28 D CA 0.248 54.230 54.000 -0.030 0.000 0.898 28 D CB 1.133 41.924 40.800 -0.015 0.000 1.202 28 D HN 0.666 nan 8.370 nan 0.000 0.428 29 I N -2.194 118.335 120.570 -0.068 0.000 2.662 29 I HA 0.600 4.770 4.170 0.000 0.000 0.291 29 I C 0.630 176.698 176.117 -0.081 0.000 1.046 29 I CA -0.393 60.849 61.300 -0.097 0.000 1.361 29 I CB 0.797 38.750 38.000 -0.078 0.000 1.429 29 I HN 0.460 nan 8.210 nan 0.000 0.558 30 G N 4.623 113.361 108.800 -0.104 0.000 2.911 30 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 30 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 30 G C -1.347 173.507 174.900 -0.077 0.000 1.136 30 G CA -0.909 44.145 45.100 -0.076 0.000 0.764 30 G HN 0.697 nan 8.290 nan 0.000 0.626 31 I N 2.473 123.007 120.570 -0.061 0.000 2.321 31 I HA 0.420 4.591 4.170 0.000 0.000 0.291 31 I C 1.043 177.157 176.117 -0.005 0.000 0.998 31 I CA -0.711 60.569 61.300 -0.035 0.000 1.227 31 I CB 1.395 39.389 38.000 -0.010 0.000 1.368 31 I HN 0.511 nan 8.210 nan 0.000 0.466 32 I N 7.071 127.643 120.570 0.003 0.000 2.692 32 I HA 0.039 4.209 4.170 0.000 0.000 0.284 32 I C 0.654 176.782 176.117 0.018 0.000 1.159 32 I CA 0.021 61.327 61.300 0.010 0.000 1.423 32 I CB 0.131 38.139 38.000 0.014 0.000 1.380 32 I HN 0.660 nan 8.210 nan 0.000 0.580 33 N N 3.125 121.835 118.700 0.016 0.000 2.708 33 N HA -0.250 4.490 4.740 0.000 0.000 0.251 33 N C 1.066 176.591 175.510 0.026 0.000 1.123 33 N CA 1.283 54.345 53.050 0.019 0.000 0.739 33 N CB -1.266 37.233 38.487 0.020 0.000 1.113 33 N HN 0.782 nan 8.380 nan 0.000 0.561 34 E N 0.768 120.984 120.200 0.028 0.000 2.393 34 E HA -0.193 4.157 4.350 0.000 0.000 0.201 34 E C 1.240 177.862 176.600 0.037 0.000 1.025 34 E CA 1.393 57.819 56.400 0.042 0.000 0.856 34 E CB 0.082 29.806 29.700 0.040 0.000 0.771 34 E HN 0.550 nan 8.360 nan 0.000 0.526 35 N N 0.222 118.937 118.700 0.026 0.000 2.395 35 N HA -0.085 4.655 4.740 0.000 0.000 0.175 35 N C 0.239 175.759 175.510 0.018 0.000 1.029 35 N CA 0.141 53.204 53.050 0.021 0.000 0.897 35 N CB -0.195 38.301 38.487 0.016 0.000 0.991 35 N HN 0.163 nan 8.380 nan 0.000 0.441 36 Q N 0.771 120.582 119.800 0.018 0.000 2.333 36 Q HA 0.068 4.408 4.340 0.000 0.000 0.299 36 Q C -0.163 175.845 176.000 0.013 0.000 1.067 36 Q CA 0.627 56.439 55.803 0.015 0.000 0.943 36 Q CB 0.701 29.448 28.738 0.015 0.000 1.233 36 Q HN 0.034 nan 8.270 nan 0.000 0.401 37 R N 1.109 121.616 120.500 0.011 0.000 2.670 37 R HA 0.371 4.711 4.340 0.000 0.000 0.289 37 R C -1.204 175.102 176.300 0.010 0.000 0.965 37 R CA -0.836 55.269 56.100 0.009 0.000 0.899 37 R CB 1.858 32.162 30.300 0.007 0.000 1.173 37 R HN 0.538 nan 8.270 nan 0.000 0.456 38 V N 1.779 121.699 119.914 0.009 0.000 2.614 38 V HA 0.277 4.397 4.120 0.000 0.000 0.291 38 V C -0.305 175.801 176.094 0.020 0.000 1.049 38 V CA 0.335 62.645 62.300 0.016 0.000 1.038 38 V CB 1.425 33.258 31.823 0.017 0.000 0.980 38 V HN 0.690 nan 8.190 nan 0.000 0.481 39 S N 7.701 123.416 115.700 0.026 0.000 2.659 39 S HA 0.749 5.219 4.470 0.000 0.000 0.312 39 S C -0.607 174.017 174.600 0.040 0.000 1.114 39 S CA -0.656 57.561 58.200 0.028 0.000 1.063 39 S CB 0.683 63.895 63.200 0.022 0.000 0.996 39 S HN 0.837 nan 8.310 nan 0.000 0.478 40 M N 1.862 121.492 119.600 0.049 0.000 2.631 40 M HA 0.436 4.916 4.480 0.000 0.000 0.288 40 M C 0.076 176.409 176.300 0.055 0.000 1.260 40 M CA -0.727 54.613 55.300 0.067 0.000 0.842 40 M CB 2.269 34.933 32.600 0.107 0.000 1.743 40 M HN 0.451 nan 8.290 nan 0.000 0.461 41 S N 1.309 117.042 115.700 0.055 0.000 2.559 41 S HA 0.076 4.546 4.470 0.000 0.000 0.282 41 S C -0.223 174.393 174.600 0.027 0.000 1.336 41 S CA -0.137 58.083 58.200 0.034 0.000 1.037 41 S CB 0.113 63.331 63.200 0.029 0.000 0.853 41 S HN 0.587 nan 8.310 nan 0.000 0.523 42 R N 2.128 122.635 120.500 0.010 0.000 2.438 42 R HA 0.264 4.604 4.340 0.000 0.000 0.287 42 R C -0.297 175.992 176.300 -0.019 0.000 1.077 42 R CA -0.524 55.577 56.100 0.001 0.000 1.034 42 R CB -0.069 30.230 30.300 -0.002 0.000 0.993 42 R HN 0.676 nan 8.270 nan 0.000 0.459 43 N N 1.413 120.098 118.700 -0.025 0.000 2.725 43 N HA -0.245 4.495 4.740 0.000 0.000 0.249 43 N C 0.793 176.225 175.510 -0.131 0.000 1.103 43 N CA 1.037 54.048 53.050 -0.066 0.000 0.707 43 N CB -0.982 37.466 38.487 -0.065 0.000 1.043 43 N HN 0.851 nan 8.380 nan 0.000 0.553 44 I N 1.130 121.640 120.570 -0.100 0.000 2.300 44 I HA -0.286 3.884 4.170 0.000 0.000 0.252 44 I C 2.257 178.081 176.117 -0.489 0.000 1.119 44 I CA 1.974 63.185 61.300 -0.149 0.000 1.384 44 I CB 0.136 38.151 38.000 0.025 0.000 1.062 44 I HN 0.222 nan 8.210 nan 0.000 0.426 45 E N -0.235 119.497 120.200 -0.781 0.000 2.502 45 E HA -0.057 4.293 4.350 0.000 0.000 0.194 45 E C 1.491 177.593 176.600 -0.831 0.000 1.062 45 E CA 0.652 56.105 56.400 -1.578 0.000 0.867 45 E CB 0.183 28.644 29.700 -2.066 0.000 0.888 45 E HN 0.398 nan 8.360 nan 0.000 0.510 46 S N 0.587 116.015 115.700 -0.454 0.000 2.591 46 S HA 0.184 4.654 4.470 0.000 0.000 0.235 46 S C 1.781 176.268 174.600 -0.188 0.000 1.074 46 S CA -0.094 57.947 58.200 -0.264 0.000 0.925 46 S CB 0.229 63.323 63.200 -0.177 0.000 0.818 46 S HN 0.192 nan 8.310 nan 0.000 0.535 47 R N 1.571 121.970 120.500 -0.169 0.000 2.280 47 R HA 0.163 4.503 4.340 0.000 0.000 0.207 47 R C 0.962 177.211 176.300 -0.085 0.000 1.043 47 R CA 0.153 56.192 56.100 -0.103 0.000 1.006 47 R CB -0.077 30.177 30.300 -0.076 0.000 0.885 47 R HN 0.174 nan 8.270 nan 0.000 0.467 48 S N 0.275 115.898 115.700 -0.127 0.000 2.572 48 S HA -0.024 4.446 4.470 0.000 0.000 0.279 48 S C 1.566 176.160 174.600 -0.011 0.000 1.341 48 S CA -0.157 58.018 58.200 -0.041 0.000 1.043 48 S CB 1.205 64.403 63.200 -0.004 0.000 0.887 48 S HN 0.393 nan 8.310 nan 0.000 0.516 49 T N 0.580 115.149 114.554 0.025 0.000 3.007 49 T HA -0.002 4.349 4.350 0.000 0.000 0.270 49 T C 0.731 175.454 174.700 0.038 0.000 1.107 49 T CA 0.812 62.925 62.100 0.022 0.000 1.118 49 T CB -0.488 68.396 68.868 0.026 0.000 0.889 49 T HN 0.680 nan 8.240 nan 0.000 0.506 50 S N 1.141 116.888 115.700 0.079 0.000 2.060 50 S HA 0.533 5.004 4.470 0.000 0.000 0.156 50 S C -3.107 171.604 174.600 0.185 0.000 1.690 50 S CA -1.622 56.646 58.200 0.113 0.000 1.238 50 S CB 0.913 64.188 63.200 0.126 0.000 1.150 50 S HN 0.127 nan 8.310 nan 0.000 0.437 51 P HA 0.242 nan 4.420 nan 0.000 0.267 51 P C -0.449 176.920 177.300 0.116 0.000 1.201 51 P CA 0.008 63.081 63.100 -0.044 0.000 0.775 51 P CB 0.185 31.829 31.700 -0.094 0.000 0.854 52 W N 0.301 121.513 121.300 -0.147 0.000 3.047 52 W HA 0.621 5.281 4.660 0.000 0.000 0.341 52 W C -1.250 175.120 176.519 -0.249 0.000 1.225 52 W CA -0.667 56.563 57.345 -0.193 0.000 1.150 52 W CB 0.616 29.931 29.460 -0.241 0.000 1.470 52 W HN 0.035 nan 8.180 nan 0.000 0.578 53 N N 0.305 119.045 118.700 0.066 0.000 2.362 53 N HA 0.465 5.205 4.740 0.000 0.000 0.299 53 N C -1.820 173.721 175.510 0.050 0.000 1.170 53 N CA -0.808 52.234 53.050 -0.012 0.000 0.825 53 N CB 1.357 39.865 38.487 0.036 0.000 1.299 53 N HN 0.440 nan 8.380 nan 0.000 0.502 54 Y N -0.397 120.000 120.300 0.161 0.000 2.393 54 Y HA 0.427 4.977 4.550 0.000 0.000 0.341 54 Y C 0.205 176.159 175.900 0.091 0.000 0.988 54 Y CA -0.444 57.750 58.100 0.157 0.000 1.078 54 Y CB 1.924 40.469 38.460 0.142 0.000 1.203 54 Y HN 0.232 nan 8.280 nan 0.000 0.453 55 T N 3.055 117.765 114.554 0.260 0.000 2.809 55 T HA 0.357 4.707 4.350 0.000 0.000 0.284 55 T C -0.800 173.979 174.700 0.132 0.000 0.992 55 T CA -0.639 61.552 62.100 0.153 0.000 0.957 55 T CB 0.835 69.770 68.868 0.112 0.000 0.942 55 T HN 0.296 nan 8.240 nan 0.000 0.439 56 V N 5.160 125.133 119.914 0.098 0.000 2.267 56 V HA 0.208 4.328 4.120 0.000 0.000 0.254 56 V C 1.240 177.398 176.094 0.106 0.000 1.144 56 V CA -0.763 61.585 62.300 0.079 0.000 0.992 56 V CB -0.373 31.479 31.823 0.049 0.000 1.199 56 V HN 1.080 nan 8.190 nan 0.000 0.493 57 T N 1.645 116.264 114.554 0.107 0.000 2.930 57 T HA 0.255 4.606 4.350 0.000 0.000 0.306 57 T C -0.733 174.088 174.700 0.201 0.000 1.045 57 T CA -0.332 61.846 62.100 0.131 0.000 1.134 57 T CB 0.895 69.812 68.868 0.082 0.000 0.961 57 T HN 0.665 nan 8.240 nan 0.000 0.545 58 W N 2.291 123.589 121.300 -0.003 0.000 2.915 58 W HA 0.590 5.250 4.660 0.000 0.000 0.337 58 W C -1.783 174.735 176.519 -0.003 0.000 1.102 58 W CA -0.744 56.597 57.345 -0.007 0.000 1.224 58 W CB 1.779 31.237 29.460 -0.004 0.000 1.416 58 W HN 0.765 nan 8.180 nan 0.000 0.503 59 D N 6.632 126.553 120.400 -0.798 0.000 2.591 59 D HA 0.197 4.837 4.640 0.000 0.000 0.222 59 D C -1.904 173.811 176.300 -0.976 0.000 1.360 59 D CA -1.651 51.839 54.000 -0.849 0.000 0.967 59 D CB 2.715 43.300 40.800 -0.358 0.000 1.456 59 D HN 0.175 nan 8.370 nan 0.000 0.588 60 P HA 0.035 nan 4.420 nan 0.000 0.234 60 P C 0.373 177.511 177.300 -0.269 0.000 1.167 60 P CA 0.386 63.128 63.100 -0.597 0.000 0.763 60 P CB 0.477 31.919 31.700 -0.431 0.000 0.835 61 N N -0.243 118.302 118.700 -0.259 0.000 2.234 61 N HA 0.086 4.826 4.740 0.000 0.000 0.227 61 N C 0.293 175.756 175.510 -0.079 0.000 1.151 61 N CA -0.012 52.962 53.050 -0.127 0.000 0.865 61 N CB 0.903 39.315 38.487 -0.125 0.000 1.066 61 N HN 0.235 nan 8.380 nan 0.000 0.515 62 R N 0.214 120.654 120.500 -0.101 0.000 2.744 62 R HA 0.272 4.612 4.340 0.000 0.000 0.279 62 R C -1.849 174.465 176.300 0.024 0.000 0.977 62 R CA -0.577 55.499 56.100 -0.039 0.000 0.906 62 R CB 1.505 31.745 30.300 -0.101 0.000 1.197 62 R HN -0.048 nan 8.270 nan 0.000 0.463 63 Y N 5.381 125.659 120.300 -0.037 0.000 2.338 63 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 63 Y C -2.498 173.385 175.900 -0.029 0.000 0.968 63 Y CA -2.422 55.660 58.100 -0.031 0.000 1.123 63 Y CB 1.833 40.277 38.460 -0.026 0.000 1.165 63 Y HN 0.519 nan 8.280 nan 0.000 0.452 64 P HA 0.150 nan 4.420 nan 0.000 0.275 64 P C 0.182 177.306 177.300 -0.293 0.000 1.228 64 P CA 0.089 62.748 63.100 -0.735 0.000 0.786 64 P CB 1.876 33.206 31.700 -0.616 0.000 0.927 65 S N 0.842 116.416 115.700 -0.211 0.000 2.370 65 S HA -0.144 4.326 4.470 0.000 0.000 0.226 65 S C 0.552 175.100 174.600 -0.087 0.000 1.033 65 S CA 1.367 59.474 58.200 -0.156 0.000 1.011 65 S CB -0.369 62.789 63.200 -0.070 0.000 0.852 65 S HN 0.584 nan 8.310 nan 0.000 0.457 66 E N 1.017 121.201 120.200 -0.028 0.000 2.115 66 E HA 0.397 4.747 4.350 0.000 0.000 0.282 66 E C -1.466 175.118 176.600 -0.027 0.000 0.987 66 E CA -0.261 56.159 56.400 0.033 0.000 0.797 66 E CB 1.590 31.327 29.700 0.060 0.000 1.086 66 E HN -0.042 nan 8.360 nan 0.000 0.397 67 V N 4.408 124.320 119.914 -0.003 0.000 2.376 67 V HA 0.158 4.278 4.120 0.000 0.000 0.287 67 V C -0.170 175.935 176.094 0.018 0.000 1.015 67 V CA -0.869 61.423 62.300 -0.014 0.000 0.834 67 V CB 1.664 33.473 31.823 -0.023 0.000 1.001 67 V HN 0.427 nan 8.190 nan 0.000 0.428 68 V N 5.713 125.635 119.914 0.012 0.000 2.427 68 V HA 0.279 4.400 4.120 0.000 0.000 0.268 68 V C 0.188 176.346 176.094 0.107 0.000 1.046 68 V CA -0.303 62.026 62.300 0.048 0.000 0.970 68 V CB 1.009 32.811 31.823 -0.035 0.000 1.001 68 V HN 0.771 nan 8.190 nan 0.000 0.476 69 Q N 3.172 123.053 119.800 0.134 0.000 2.245 69 Q HA 0.714 5.054 4.340 0.000 0.000 0.256 69 Q C -0.103 176.005 176.000 0.181 0.000 0.942 69 Q CA -0.334 55.539 55.803 0.117 0.000 0.896 69 Q CB 2.399 31.180 28.738 0.070 0.000 1.272 69 Q HN 0.823 nan 8.270 nan 0.000 0.442 70 A N 2.203 125.075 122.820 0.086 0.000 2.312 70 A HA 0.594 4.914 4.320 0.000 0.000 0.328 70 A C -0.690 176.876 177.584 -0.030 0.000 1.158 70 A CA -0.445 51.595 52.037 0.005 0.000 0.821 70 A CB 1.174 19.977 19.000 -0.330 0.000 1.170 70 A HN 0.693 nan 8.150 nan 0.000 0.490 71 Q N 0.703 120.518 119.800 0.025 0.000 2.274 71 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 71 Q C -1.462 174.584 176.000 0.076 0.000 1.015 71 Q CA -0.575 55.245 55.803 0.029 0.000 0.775 71 Q CB 1.758 30.520 28.738 0.041 0.000 1.256 71 Q HN 0.857 nan 8.270 nan 0.000 0.442 72 c N 3.008 121.637 118.600 0.048 0.000 2.633 72 c HA 0.059 4.629 4.570 0.000 0.000 0.415 72 c C 1.796 175.926 174.090 0.067 0.000 1.393 72 c CA 0.098 56.476 56.329 0.082 0.000 1.700 72 c CB -0.248 42.284 42.510 0.037 0.000 2.541 72 c HN 0.952 nan 8.230 nan 0.000 0.603 73 R N 1.470 122.015 120.500 0.075 0.000 2.115 73 R HA -0.007 4.333 4.340 0.000 0.000 0.226 73 R C 0.271 176.585 176.300 0.025 0.000 1.100 73 R CA 1.100 57.222 56.100 0.037 0.000 0.980 73 R CB 0.082 30.393 30.300 0.018 0.000 0.875 73 R HN 0.810 nan 8.270 nan 0.000 0.445 74 N N -1.756 116.961 118.700 0.028 0.000 2.577 74 N HA 0.134 4.875 4.740 0.000 0.000 0.285 74 N C -0.567 174.953 175.510 0.018 0.000 1.309 74 N CA -0.761 52.300 53.050 0.019 0.000 0.798 74 N CB 1.231 39.727 38.487 0.015 0.000 1.463 74 N HN -0.204 nan 8.380 nan 0.000 0.518 75 L N 0.202 121.432 121.223 0.012 0.000 2.162 75 L HA 0.347 4.687 4.340 0.000 0.000 0.205 75 L C 1.012 177.889 176.870 0.011 0.000 1.086 75 L CA 1.432 56.278 54.840 0.010 0.000 0.778 75 L CB -0.957 41.105 42.059 0.007 0.000 0.928 75 L HN 0.715 nan 8.230 nan 0.000 0.446 76 G N -2.647 106.159 108.800 0.011 0.000 2.938 76 G HA2 0.445 4.406 3.960 0.000 0.000 0.258 76 G HA3 0.445 4.406 3.960 0.000 0.000 0.258 76 G C -1.004 173.906 174.900 0.017 0.000 1.356 76 G CA -0.260 44.847 45.100 0.012 0.000 1.052 76 G HN 0.162 nan 8.290 nan 0.000 0.550 77 c N -0.534 118.075 118.600 0.016 0.000 2.345 77 c HA 0.689 5.259 4.570 0.000 0.000 0.370 77 c C -0.012 174.085 174.090 0.011 0.000 1.209 77 c CA -0.724 55.616 56.329 0.018 0.000 2.133 77 c CB 0.661 43.183 42.510 0.020 0.000 2.293 77 c HN 0.381 nan 8.230 nan 0.000 0.544 78 I N 2.763 123.339 120.570 0.009 0.000 2.437 78 I HA 0.353 4.523 4.170 0.000 0.000 0.298 78 I C -0.023 176.095 176.117 0.002 0.000 0.984 78 I CA -0.013 61.289 61.300 0.002 0.000 1.214 78 I CB 1.185 39.182 38.000 -0.004 0.000 1.365 78 I HN 0.850 nan 8.210 nan 0.000 0.469 79 N N 3.724 122.424 118.700 0.000 0.000 2.725 79 N HA 0.445 5.185 4.740 0.000 0.000 0.312 79 N C 0.712 176.220 175.510 -0.002 0.000 1.295 79 N CA -0.420 52.630 53.050 0.000 0.000 0.914 79 N CB 0.198 38.686 38.487 0.001 0.000 1.177 79 N HN 0.520 nan 8.380 nan 0.000 0.601 80 A N -0.853 121.966 122.820 -0.002 0.000 1.948 80 A HA -0.223 4.097 4.320 0.000 0.000 0.220 80 A C 1.816 179.397 177.584 -0.005 0.000 1.177 80 A CA 1.702 53.737 52.037 -0.003 0.000 0.636 80 A CB -0.918 18.081 19.000 -0.002 0.000 0.815 80 A HN 0.674 nan 8.150 nan 0.000 0.449 81 Q N -1.834 117.963 119.800 -0.004 0.000 2.311 81 Q HA 0.269 4.609 4.340 0.000 0.000 0.203 81 Q C 1.325 177.321 176.000 -0.007 0.000 0.954 81 Q CA 1.103 56.903 55.803 -0.005 0.000 0.885 81 Q CB -0.094 28.642 28.738 -0.004 0.000 0.963 81 Q HN 1.062 nan 8.270 nan 0.000 0.471 82 G N -0.636 108.160 108.800 -0.007 0.000 2.143 82 G HA2 -0.156 3.804 3.960 0.000 0.000 0.175 82 G HA3 -0.156 3.804 3.960 0.000 0.000 0.175 82 G C -0.383 174.513 174.900 -0.008 0.000 1.004 82 G CA -0.415 44.680 45.100 -0.010 0.000 0.671 82 G HN 0.023 nan 8.290 nan 0.000 0.512 83 K N 0.769 121.166 120.400 -0.005 0.000 2.164 83 K HA 0.491 4.811 4.320 0.000 0.000 0.258 83 K C 0.135 176.734 176.600 -0.002 0.000 0.951 83 K CA -0.780 55.505 56.287 -0.004 0.000 0.844 83 K CB 2.150 34.649 32.500 -0.003 0.000 1.099 83 K HN 0.484 nan 8.250 nan 0.000 0.435 84 E N 1.841 122.040 120.200 -0.001 0.000 2.354 84 E HA -0.026 4.324 4.350 0.000 0.000 0.269 84 E C -0.906 175.695 176.600 0.002 0.000 1.036 84 E CA -0.139 56.262 56.400 0.001 0.000 0.876 84 E CB 0.729 30.430 29.700 0.002 0.000 1.009 84 E HN 0.362 nan 8.360 nan 0.000 0.416 85 D N 5.619 126.022 120.400 0.004 0.000 2.446 85 D HA 0.111 4.752 4.640 0.000 0.000 0.251 85 D C 1.007 177.309 176.300 0.005 0.000 1.137 85 D CA -0.472 53.530 54.000 0.004 0.000 0.890 85 D CB 0.555 41.358 40.800 0.004 0.000 1.071 85 D HN 0.606 nan 8.370 nan 0.000 0.528 86 I N 1.077 121.650 120.570 0.004 0.000 3.334 86 I HA -0.079 4.091 4.170 0.000 0.000 0.282 86 I C 1.679 177.798 176.117 0.004 0.000 1.313 86 I CA 0.240 61.542 61.300 0.004 0.000 1.396 86 I CB -0.412 37.590 38.000 0.003 0.000 1.054 86 I HN 0.120 nan 8.210 nan 0.000 0.495 87 S N 0.438 116.140 115.700 0.003 0.000 2.489 87 S HA 0.138 4.608 4.470 0.000 0.000 0.228 87 S C 0.959 175.561 174.600 0.004 0.000 0.995 87 S CA 0.116 58.318 58.200 0.003 0.000 0.934 87 S CB -0.039 63.163 63.200 0.003 0.000 0.771 87 S HN 0.324 nan 8.310 nan 0.000 0.522 88 M N 2.330 121.933 119.600 0.005 0.000 2.364 88 M HA 0.453 4.933 4.480 0.000 0.000 0.334 88 M C -1.010 175.295 176.300 0.008 0.000 1.107 88 M CA -0.239 55.065 55.300 0.006 0.000 0.988 88 M CB 1.383 33.987 32.600 0.008 0.000 1.673 88 M HN 0.177 nan 8.290 nan 0.000 0.441 89 N N 0.170 118.875 118.700 0.007 0.000 2.443 89 N HA 0.370 5.110 4.740 0.000 0.000 0.295 89 N C -0.835 174.682 175.510 0.011 0.000 1.076 89 N CA -0.394 52.660 53.050 0.007 0.000 0.919 89 N CB 1.561 40.050 38.487 0.003 0.000 1.176 89 N HN 0.470 nan 8.380 nan 0.000 0.487 90 S N 1.309 117.017 115.700 0.014 0.000 2.422 90 S HA 0.377 4.847 4.470 0.000 0.000 0.298 90 S C -0.356 174.247 174.600 0.006 0.000 1.118 90 S CA -0.744 57.468 58.200 0.021 0.000 1.083 90 S CB 0.127 63.347 63.200 0.034 0.000 0.971 90 S HN 0.359 nan 8.310 nan 0.000 0.478 91 V N 3.172 123.082 119.914 -0.007 0.000 2.769 91 V HA 0.795 4.915 4.120 0.000 0.000 0.312 91 V C -2.689 173.369 176.094 -0.059 0.000 1.061 91 V CA -2.801 59.483 62.300 -0.027 0.000 0.931 91 V CB 1.639 33.447 31.823 -0.025 0.000 1.010 91 V HN 0.535 nan 8.190 nan 0.000 0.433 92 P HA 0.515 nan 4.420 nan 0.000 0.276 92 P C -0.855 176.369 177.300 -0.128 0.000 1.244 92 P CA -0.326 62.696 63.100 -0.130 0.000 0.801 92 P CB 1.418 33.053 31.700 -0.108 0.000 1.006 93 I N 1.552 122.016 120.570 -0.176 0.000 2.389 93 I HA 0.272 4.442 4.170 0.000 0.000 0.288 93 I C 0.486 176.526 176.117 -0.129 0.000 0.999 93 I CA -0.508 60.707 61.300 -0.141 0.000 1.129 93 I CB 1.559 39.461 38.000 -0.163 0.000 1.288 93 I HN 0.196 nan 8.210 nan 0.000 0.444 94 Q N 4.825 124.573 119.800 -0.087 0.000 2.293 94 Q HA 0.412 4.752 4.340 0.000 0.000 0.261 94 Q C -0.932 175.035 176.000 -0.054 0.000 0.960 94 Q CA -0.785 54.977 55.803 -0.069 0.000 0.882 94 Q CB 2.511 31.218 28.738 -0.053 0.000 1.275 94 Q HN 0.395 nan 8.270 nan 0.000 0.445 95 Q N 2.104 121.876 119.800 -0.048 0.000 2.333 95 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 95 Q C -1.513 174.470 176.000 -0.028 0.000 1.012 95 Q CA -0.358 55.424 55.803 -0.036 0.000 0.824 95 Q CB 1.659 30.377 28.738 -0.033 0.000 1.290 95 Q HN 0.543 nan 8.270 nan 0.000 0.449 96 E N 2.072 122.258 120.200 -0.024 0.000 2.229 96 E HA 0.431 4.781 4.350 0.000 0.000 0.283 96 E C -1.014 175.575 176.600 -0.018 0.000 1.030 96 E CA -0.036 56.352 56.400 -0.020 0.000 0.836 96 E CB 1.004 30.692 29.700 -0.019 0.000 1.068 96 E HN 0.651 nan 8.360 nan 0.000 0.401 97 T N 3.059 117.604 114.554 -0.016 0.000 2.804 97 T HA 0.551 4.901 4.350 0.000 0.000 0.290 97 T C -1.754 172.941 174.700 -0.008 0.000 1.099 97 T CA -0.676 61.416 62.100 -0.012 0.000 1.011 97 T CB 0.894 69.754 68.868 -0.014 0.000 1.291 97 T HN 0.248 nan 8.240 nan 0.000 0.523 98 L N 2.401 123.624 121.223 -0.001 0.000 2.365 98 L HA 0.832 5.172 4.340 0.000 0.000 0.273 98 L C -0.619 176.262 176.870 0.018 0.000 1.000 98 L CA -0.621 54.224 54.840 0.008 0.000 0.819 98 L CB 1.640 43.708 42.059 0.016 0.000 1.284 98 L HN 0.604 nan 8.230 nan 0.000 0.418 99 V N 1.251 121.178 119.914 0.022 0.000 3.078 99 V HA 0.784 4.904 4.120 0.000 0.000 0.311 99 V C -1.081 175.051 176.094 0.065 0.000 1.138 99 V CA -0.823 61.503 62.300 0.043 0.000 1.007 99 V CB 2.149 33.973 31.823 0.001 0.000 1.045 99 V HN 0.301 nan 8.190 nan 0.000 0.432 100 V N 2.961 122.951 119.914 0.128 0.000 2.394 100 V HA 0.585 4.705 4.120 0.000 0.000 0.282 100 V C 0.253 176.423 176.094 0.126 0.000 1.031 100 V CA -0.422 61.947 62.300 0.115 0.000 0.881 100 V CB 1.336 33.218 31.823 0.098 0.000 0.982 100 V HN 1.030 nan 8.190 nan 0.000 0.451 101 R N 3.983 124.535 120.500 0.087 0.000 2.407 101 R HA 0.496 4.836 4.340 0.000 0.000 0.303 101 R C -0.029 176.314 176.300 0.072 0.000 0.981 101 R CA -0.673 55.456 56.100 0.048 0.000 0.905 101 R CB 0.924 31.210 30.300 -0.023 0.000 1.099 101 R HN 0.723 nan 8.270 nan 0.000 0.459 102 R N 3.978 124.496 120.500 0.030 0.000 2.198 102 R HA 0.204 4.544 4.340 0.000 0.000 0.339 102 R C -0.913 175.238 176.300 -0.249 0.000 1.020 102 R CA -0.345 55.688 56.100 -0.111 0.000 0.864 102 R CB 0.625 30.938 30.300 0.022 0.000 1.105 102 R HN 0.549 nan 8.270 nan 0.000 0.463 103 K N 3.389 123.541 120.400 -0.413 0.000 2.123 103 K HA 0.348 4.668 4.320 0.000 0.000 0.259 103 K C -0.787 175.552 176.600 -0.435 0.000 0.960 103 K CA -0.786 55.210 56.287 -0.486 0.000 0.872 103 K CB 1.017 33.103 32.500 -0.690 0.000 1.079 103 K HN 0.620 nan 8.250 nan 0.000 0.440 104 H N -0.468 118.522 119.070 -0.134 0.000 4.746 104 H HA -0.176 4.380 4.556 0.000 0.000 0.248 104 H C -0.710 174.558 175.328 -0.099 0.000 0.567 104 H CA 0.152 56.134 56.048 -0.109 0.000 0.788 104 H CB -0.566 29.127 29.762 -0.115 0.000 0.953 104 H HN 0.681 nan 8.280 nan 0.000 0.306 105 Q N -0.742 119.109 119.800 0.085 0.000 2.633 105 Q HA 0.576 4.917 4.340 0.000 0.000 0.292 105 Q C 0.694 176.695 176.000 0.002 0.000 1.089 105 Q CA 0.337 56.152 55.803 0.020 0.000 0.811 105 Q CB 2.152 30.897 28.738 0.012 0.000 1.472 105 Q HN 1.151 nan 8.270 nan 0.000 0.464 106 G N -0.642 108.155 108.800 -0.005 0.000 2.598 106 G HA2 -0.287 3.674 3.960 0.000 0.000 0.244 106 G HA3 -0.287 3.674 3.960 0.000 0.000 0.244 106 G C 0.432 175.325 174.900 -0.011 0.000 1.302 106 G CA -0.198 44.895 45.100 -0.012 0.000 0.903 106 G HN 0.811 nan 8.290 nan 0.000 0.575 107 C N 1.018 120.309 119.300 -0.014 0.000 2.626 107 C HA 0.404 4.864 4.460 0.000 0.000 0.266 107 C C 2.392 177.373 174.990 -0.016 0.000 1.317 107 C CA 0.946 59.958 59.018 -0.009 0.000 1.716 107 C CB -1.315 26.421 27.740 -0.006 0.000 1.819 107 C HN 1.105 nan 8.230 nan 0.000 0.578 108 S N 0.299 115.980 115.700 -0.031 0.000 2.767 108 S HA 0.197 4.667 4.470 0.000 0.000 0.253 108 S C 0.071 174.672 174.600 0.002 0.000 1.082 108 S CA -0.157 58.018 58.200 -0.041 0.000 1.148 108 S CB -0.658 62.473 63.200 -0.115 0.000 0.808 108 S HN 0.360 nan 8.310 nan 0.000 0.466 109 V N 2.705 122.597 119.914 -0.036 0.000 2.637 109 V HA 0.613 4.733 4.120 0.000 0.000 0.296 109 V C 0.090 176.026 176.094 -0.264 0.000 1.046 109 V CA 0.344 62.555 62.300 -0.149 0.000 1.066 109 V CB 1.007 32.715 31.823 -0.191 0.000 0.968 109 V HN 0.819 nan 8.190 nan 0.000 0.483 110 S N 6.132 121.553 115.700 -0.464 0.000 2.685 110 S HA 0.824 5.294 4.470 0.000 0.000 0.282 110 S C -1.132 172.929 174.600 -0.898 0.000 1.159 110 S CA -0.769 57.152 58.200 -0.465 0.000 0.833 110 S CB 1.834 64.959 63.200 -0.124 0.000 1.151 110 S HN 0.569 nan 8.310 nan 0.000 0.485 111 F N 0.227 120.140 119.950 -0.061 0.000 2.593 111 F HA 0.754 5.281 4.527 0.000 0.000 0.320 111 F C 0.064 175.809 175.800 -0.090 0.000 1.060 111 F CA -0.569 57.385 58.000 -0.077 0.000 0.940 111 F CB 2.288 41.249 39.000 -0.064 0.000 1.268 111 F HN 0.772 nan 8.300 nan 0.000 0.475 112 Q N 1.902 121.747 119.800 0.075 0.000 2.309 112 Q HA 0.532 4.872 4.340 0.000 0.000 0.273 112 Q C -1.822 174.166 176.000 -0.020 0.000 1.040 112 Q CA -0.709 55.084 55.803 -0.018 0.000 0.834 112 Q CB 2.347 31.046 28.738 -0.065 0.000 1.345 112 Q HN 0.718 nan 8.270 nan 0.000 0.414 113 L N 2.171 123.351 121.223 -0.071 0.000 2.417 113 L HA 0.427 4.767 4.340 0.000 0.000 0.268 113 L C 0.083 176.926 176.870 -0.045 0.000 1.158 113 L CA 0.162 54.968 54.840 -0.057 0.000 0.819 113 L CB 0.803 42.800 42.059 -0.103 0.000 1.112 113 L HN 0.670 nan 8.230 nan 0.000 0.458 114 E N 2.565 122.752 120.200 -0.022 0.000 2.314 114 E HA 0.257 4.607 4.350 0.000 0.000 0.272 114 E C -1.407 175.184 176.600 -0.014 0.000 0.884 114 E CA -0.871 55.516 56.400 -0.021 0.000 0.753 114 E CB 2.152 31.840 29.700 -0.020 0.000 1.213 114 E HN 0.344 nan 8.360 nan 0.000 0.432 115 K N 3.601 123.992 120.400 -0.015 0.000 2.240 115 K HA 0.346 4.666 4.320 0.000 0.000 0.271 115 K C -1.325 175.267 176.600 -0.013 0.000 1.018 115 K CA -0.491 55.789 56.287 -0.012 0.000 0.874 115 K CB 1.464 33.959 32.500 -0.010 0.000 1.098 115 K HN 0.363 nan 8.250 nan 0.000 0.458 116 V N 5.703 125.609 119.914 -0.014 0.000 2.656 116 V HA 0.476 4.596 4.120 0.000 0.000 0.307 116 V C -1.079 175.006 176.094 -0.015 0.000 1.051 116 V CA -0.937 61.354 62.300 -0.015 0.000 0.893 116 V CB 1.553 33.366 31.823 -0.017 0.000 0.999 116 V HN 0.685 nan 8.190 nan 0.000 0.426 117 L N 6.312 127.526 121.223 -0.015 0.000 2.292 117 L HA 0.660 5.000 4.340 0.000 0.000 0.284 117 L C -0.399 176.460 176.870 -0.019 0.000 1.065 117 L CA -0.601 54.227 54.840 -0.019 0.000 0.806 117 L CB 1.522 43.570 42.059 -0.019 0.000 1.175 117 L HN 0.463 nan 8.230 nan 0.000 0.431 118 V N 1.780 121.681 119.914 -0.023 0.000 2.555 118 V HA 0.334 4.455 4.120 0.000 0.000 0.302 118 V C 0.086 176.155 176.094 -0.041 0.000 1.038 118 V CA -0.477 61.811 62.300 -0.022 0.000 0.887 118 V CB 2.197 34.011 31.823 -0.016 0.000 0.991 118 V HN 0.747 nan 8.190 nan 0.000 0.434 119 T N 4.147 118.672 114.554 -0.048 0.000 2.733 119 T HA 0.252 4.602 4.350 0.000 0.000 0.294 119 T C 0.860 175.482 174.700 -0.130 0.000 0.956 119 T CA -0.200 61.840 62.100 -0.100 0.000 0.987 119 T CB 1.305 70.114 68.868 -0.098 0.000 0.920 119 T HN 0.409 nan 8.240 nan 0.000 0.470 120 V N 2.407 122.212 119.914 -0.182 0.000 3.506 120 V HA 0.414 4.534 4.120 0.000 0.000 0.263 120 V C 1.343 177.159 176.094 -0.464 0.000 1.203 120 V CA 0.821 63.014 62.300 -0.178 0.000 1.133 120 V CB -0.760 30.999 31.823 -0.106 0.000 0.802 120 V HN 1.115 nan 8.190 nan 0.000 0.459 121 G N -1.530 106.745 108.800 -0.876 0.000 2.343 121 G HA2 0.257 4.217 3.960 0.000 0.000 0.289 121 G HA3 0.257 4.217 3.960 0.000 0.000 0.289 121 G C -1.543 172.608 174.900 -1.248 0.000 1.295 121 G CA -0.057 43.772 45.100 -2.119 0.000 0.869 121 G HN 0.059 nan 8.290 nan 0.000 0.522 122 c N -0.826 117.067 118.600 -1.178 0.000 2.779 122 c HA 0.974 5.544 4.570 0.000 0.000 0.314 122 c C 0.571 174.627 174.090 -0.057 0.000 1.231 122 c CA -0.265 55.880 56.329 -0.306 0.000 1.652 122 c CB 1.563 44.063 42.510 -0.016 0.000 2.198 122 c HN 1.070 nan 8.230 nan 0.000 0.483 123 T N -0.581 113.958 114.554 -0.025 0.000 2.888 123 T HA 0.571 4.922 4.350 0.000 0.000 0.288 123 T C -1.167 173.552 174.700 0.031 0.000 1.063 123 T CA -0.289 61.827 62.100 0.027 0.000 1.010 123 T CB 1.336 70.203 68.868 -0.002 0.000 1.214 123 T HN 0.896 nan 8.240 nan 0.000 0.533 124 c N 3.936 122.557 118.600 0.035 0.000 2.298 124 c HA 0.860 5.430 4.570 0.000 0.000 0.323 124 c C -0.117 173.982 174.090 0.015 0.000 1.284 124 c CA -0.330 56.014 56.329 0.026 0.000 1.577 124 c CB -1.274 41.255 42.510 0.032 0.000 2.249 124 c HN 0.724 nan 8.230 nan 0.000 0.497 125 V N 3.950 123.869 119.914 0.009 0.000 3.103 125 V HA 0.868 4.988 4.120 0.000 0.000 0.318 125 V C 0.088 176.184 176.094 0.004 0.000 1.114 125 V CA -0.325 61.977 62.300 0.004 0.000 1.020 125 V CB 1.611 33.433 31.823 -0.001 0.000 1.085 125 V HN 0.866 nan 8.190 nan 0.000 0.446 126 T N 0.597 115.153 114.554 0.003 0.000 2.767 126 T HA 0.648 4.998 4.350 0.000 0.000 0.284 126 T C -2.154 172.547 174.700 0.001 0.000 0.973 126 T CA -1.466 60.636 62.100 0.003 0.000 0.996 126 T CB 0.860 69.730 68.868 0.003 0.000 0.927 126 T HN 0.872 nan 8.240 nan 0.000 0.456 127 P HA 0.252 nan 4.420 nan 0.000 0.270 127 P C -0.011 177.288 177.300 -0.001 0.000 1.223 127 P CA -0.545 62.555 63.100 -0.000 0.000 0.785 127 P CB 0.774 32.475 31.700 0.000 0.000 0.923 128 V N 0.000 119.913 119.914 -0.001 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 128 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556