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 3i1z_1_G DATA FIRST_RESID 1 DATA SEQUENCE PRRRVIGQRK ILPDPKFGSE LLAKFVNILM VDGKKSTAES IVYSALETLA DATA SEQUENCE QRSGKSELEA FEVALENVRP TVEVKSRRVG GSTYQVPVEV RPVRRNALAM DATA SEQUENCE RWIVEAARKR GDKSMALRLA NELSDAAENK GTAVKKREDV HRMAEANKAF DATA SEQUENCE A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 R N 0.584 121.083 120.500 -0.002 0.000 2.092 2 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 2 R C 2.097 178.396 176.300 -0.001 0.000 1.119 2 R CA 2.218 58.316 56.100 -0.002 0.000 0.970 2 R CB 0.225 30.523 30.300 -0.002 0.000 0.864 2 R HN 0.423 nan 8.270 nan 0.000 0.440 3 R N -1.773 118.726 120.500 -0.002 0.000 4.019 3 R HA 0.219 4.559 4.340 -0.000 0.000 0.140 3 R C 0.399 176.699 176.300 -0.001 0.000 1.486 3 R CA -0.548 55.551 56.100 -0.001 0.000 1.119 3 R CB -0.367 29.932 30.300 -0.001 0.000 1.357 3 R HN -0.194 nan 8.270 nan 0.000 0.449 4 R N 3.373 123.872 120.500 -0.001 0.000 2.824 4 R HA 0.111 4.451 4.340 -0.000 0.000 0.240 4 R C -0.520 175.779 176.300 -0.002 0.000 1.548 4 R CA -0.032 56.067 56.100 -0.001 0.000 1.119 4 R CB -0.587 29.712 30.300 -0.002 0.000 1.189 4 R HN 0.368 nan 8.270 nan 0.000 0.596 5 V N 4.540 124.453 119.914 -0.001 0.000 2.540 5 V HA 0.186 4.306 4.120 -0.000 0.000 0.297 5 V C 0.836 176.929 176.094 -0.001 0.000 1.024 5 V CA -0.186 62.114 62.300 -0.001 0.000 1.105 5 V CB -0.570 31.253 31.823 -0.001 0.000 0.938 5 V HN 0.609 nan 8.190 nan 0.000 0.482 6 I N 2.667 123.236 120.570 -0.002 0.000 3.730 6 I HA 1.068 5.238 4.170 -0.000 0.000 0.273 6 I C 0.768 176.883 176.117 -0.002 0.000 1.166 6 I CA -0.528 60.771 61.300 -0.002 0.000 1.156 6 I CB 1.458 39.457 38.000 -0.003 0.000 1.385 6 I HN 0.669 nan 8.210 nan 0.000 0.486 7 G N 0.301 109.099 108.800 -0.003 0.000 2.890 7 G HA2 0.512 4.472 3.960 -0.000 0.000 0.199 7 G HA3 0.512 4.472 3.960 -0.000 0.000 0.199 7 G C -1.010 173.887 174.900 -0.004 0.000 1.729 7 G CA 0.121 45.219 45.100 -0.003 0.000 0.767 7 G HN 0.788 nan 8.290 nan 0.000 0.804 8 Q N 0.324 120.122 119.800 -0.003 0.000 2.426 8 Q HA 0.336 4.676 4.340 -0.000 0.000 0.278 8 Q C -1.177 174.822 176.000 -0.002 0.000 1.007 8 Q CA -0.911 54.889 55.803 -0.004 0.000 0.850 8 Q CB 1.535 30.270 28.738 -0.006 0.000 1.427 8 Q HN 0.781 nan 8.270 nan 0.000 0.391 9 R N 1.161 121.660 120.500 -0.003 0.000 2.438 9 R HA 0.511 4.851 4.340 -0.000 0.000 0.287 9 R C -0.659 175.641 176.300 0.001 0.000 1.077 9 R CA -0.450 55.649 56.100 -0.001 0.000 1.034 9 R CB 0.946 31.245 30.300 -0.002 0.000 0.993 9 R HN 0.484 nan 8.270 nan 0.000 0.459 10 K N 3.390 123.792 120.400 0.003 0.000 2.118 10 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 10 K C 0.269 176.873 176.600 0.007 0.000 1.000 10 K CA -0.638 55.652 56.287 0.006 0.000 0.929 10 K CB 1.141 33.645 32.500 0.007 0.000 1.021 10 K HN 0.668 nan 8.250 nan 0.000 0.463 11 I N -1.945 118.631 120.570 0.011 0.000 3.445 11 I HA 0.407 4.577 4.170 -0.000 0.000 0.303 11 I C -0.792 175.335 176.117 0.017 0.000 1.129 11 I CA -1.319 59.988 61.300 0.013 0.000 0.989 11 I CB 0.903 38.911 38.000 0.013 0.000 1.314 11 I HN 0.155 nan 8.210 nan 0.000 0.488 12 L N 1.969 123.205 121.223 0.020 0.000 2.466 12 L HA 0.469 4.809 4.340 -0.000 0.000 0.257 12 L C -1.878 175.012 176.870 0.033 0.000 1.189 12 L CA -1.447 53.408 54.840 0.025 0.000 0.813 12 L CB -0.783 41.292 42.059 0.027 0.000 1.118 12 L HN 0.579 nan 8.230 nan 0.000 0.471 13 P HA 0.040 nan 4.420 nan 0.000 0.297 13 P C -0.700 176.642 177.300 0.070 0.000 1.303 13 P CA -0.517 62.612 63.100 0.047 0.000 0.753 13 P CB 0.624 32.349 31.700 0.042 0.000 1.281 14 D N 0.792 121.249 120.400 0.094 0.000 2.352 14 D HA 0.099 4.739 4.640 -0.000 0.000 0.245 14 D C -1.620 174.771 176.300 0.152 0.000 1.224 14 D CA -2.086 52.009 54.000 0.158 0.000 0.879 14 D CB 0.046 40.969 40.800 0.206 0.000 1.057 14 D HN 0.103 nan 8.370 nan 0.000 0.491 15 P HA 0.020 nan 4.420 nan 0.000 0.262 15 P C 0.154 177.464 177.300 0.017 0.000 1.647 15 P CA 0.429 63.580 63.100 0.085 0.000 0.865 15 P CB -0.038 31.722 31.700 0.100 0.000 1.834 16 K N -2.036 118.353 120.400 -0.018 0.000 2.343 16 K HA 0.122 4.442 4.320 -0.000 0.000 0.168 16 K C -0.036 176.285 176.600 -0.466 0.000 1.857 16 K CA -0.019 56.090 56.287 -0.296 0.000 1.014 16 K CB 0.324 32.443 32.500 -0.634 0.000 1.735 16 K HN -0.088 nan 8.250 nan 0.000 0.527 17 F N -1.554 118.349 119.950 -0.078 0.000 2.072 17 F HA 0.282 4.809 4.527 0.000 0.000 0.284 17 F C 1.278 177.059 175.800 -0.031 0.000 0.941 17 F CA 0.541 58.508 58.000 -0.055 0.000 1.151 17 F CB 1.602 40.575 39.000 -0.044 0.000 1.308 17 F HN 0.062 nan 8.300 nan 0.000 0.677 18 G N 0.156 109.069 108.800 0.188 0.000 2.229 18 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.189 18 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.189 18 G C 0.195 175.143 174.900 0.079 0.000 1.000 18 G CA 0.026 45.185 45.100 0.099 0.000 0.663 18 G HN 0.404 nan 8.290 nan 0.000 0.493 19 S N 0.696 116.444 115.700 0.080 0.000 2.509 19 S HA 0.303 4.773 4.470 -0.000 0.000 0.287 19 S C 1.371 175.981 174.600 0.017 0.000 1.248 19 S CA 0.549 58.759 58.200 0.018 0.000 1.089 19 S CB 0.878 64.036 63.200 -0.070 0.000 0.900 19 S HN 0.300 nan 8.310 nan 0.000 0.496 20 E N 3.764 123.978 120.200 0.023 0.000 2.208 20 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 20 E C 1.513 178.131 176.600 0.029 0.000 0.988 20 E CA 0.727 57.143 56.400 0.027 0.000 0.828 20 E CB 0.037 29.753 29.700 0.027 0.000 0.763 20 E HN 0.784 nan 8.360 nan 0.000 0.478 21 L N 0.315 121.554 121.223 0.026 0.000 2.341 21 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 21 L C 2.415 179.306 176.870 0.035 0.000 1.115 21 L CA 0.180 55.051 54.840 0.053 0.000 0.820 21 L CB 0.032 42.138 42.059 0.078 0.000 0.944 21 L HN 0.120 nan 8.230 nan 0.000 0.452 22 L N -0.996 120.179 121.223 -0.080 0.000 2.418 22 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 22 L C 2.507 179.367 176.870 -0.016 0.000 1.125 22 L CA 0.644 55.357 54.840 -0.212 0.000 0.835 22 L CB -0.046 41.784 42.059 -0.383 0.000 0.953 22 L HN 0.199 nan 8.230 nan 0.000 0.454 23 A N 0.427 123.261 122.820 0.024 0.000 1.854 23 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 23 A C 2.176 179.793 177.584 0.056 0.000 1.192 23 A CA 1.552 53.616 52.037 0.046 0.000 0.611 23 A CB -0.289 18.736 19.000 0.042 0.000 0.832 23 A HN 0.380 nan 8.150 nan 0.000 0.442 24 K N -1.254 119.184 120.400 0.064 0.000 2.113 24 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 24 K C 1.739 178.379 176.600 0.067 0.000 1.047 24 K CA 1.672 57.991 56.287 0.053 0.000 0.928 24 K CB -0.407 32.127 32.500 0.057 0.000 0.716 24 K HN 0.501 nan 8.250 nan 0.000 0.446 25 F N 1.774 121.707 119.950 -0.029 0.000 2.146 25 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 25 F C 2.032 177.801 175.800 -0.052 0.000 1.096 25 F CA 1.212 59.202 58.000 -0.016 0.000 1.275 25 F CB -0.099 38.896 39.000 -0.009 0.000 1.008 25 F HN -0.152 nan 8.300 nan 0.000 0.480 26 V N -1.172 118.801 119.914 0.099 0.000 2.759 26 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 26 V C 2.010 178.047 176.094 -0.094 0.000 1.080 26 V CA 1.884 64.169 62.300 -0.026 0.000 1.101 26 V CB -1.083 30.717 31.823 -0.038 0.000 0.698 26 V HN 0.331 nan 8.190 nan 0.000 0.477 27 N N 1.379 120.036 118.700 -0.072 0.000 2.080 27 N HA -0.074 4.666 4.740 -0.000 0.000 0.189 27 N C 1.896 177.335 175.510 -0.118 0.000 1.036 27 N CA 2.074 55.079 53.050 -0.074 0.000 0.846 27 N CB -0.375 38.084 38.487 -0.046 0.000 1.015 27 N HN 0.431 nan 8.380 nan 0.000 0.423 28 I N 1.540 122.007 120.570 -0.172 0.000 2.113 28 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 28 I C 2.411 178.404 176.117 -0.206 0.000 1.064 28 I CA 0.975 62.154 61.300 -0.202 0.000 1.320 28 I CB -1.414 36.413 38.000 -0.288 0.000 1.028 28 I HN 0.127 nan 8.210 nan 0.000 0.406 29 L N -0.147 120.908 121.223 -0.279 0.000 2.362 29 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 29 L C 1.536 178.332 176.870 -0.124 0.000 1.134 29 L CA 0.453 55.166 54.840 -0.212 0.000 0.807 29 L CB 0.029 41.940 42.059 -0.246 0.000 0.927 29 L HN 0.169 nan 8.230 nan 0.000 0.447 30 M N 0.196 119.730 119.600 -0.111 0.000 2.248 30 M HA 0.262 4.742 4.480 -0.000 0.000 0.337 30 M C -0.940 175.325 176.300 -0.058 0.000 1.121 30 M CA 0.281 55.539 55.300 -0.071 0.000 1.155 30 M CB 1.027 33.591 32.600 -0.060 0.000 1.514 30 M HN -0.034 nan 8.290 nan 0.000 0.452 31 V N 4.195 124.084 119.914 -0.041 0.000 3.012 31 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 31 V C -0.947 175.133 176.094 -0.023 0.000 1.166 31 V CA -0.131 62.149 62.300 -0.033 0.000 0.974 31 V CB 2.137 33.942 31.823 -0.030 0.000 1.040 31 V HN 1.043 nan 8.190 nan 0.000 0.428 32 D N 3.558 123.946 120.400 -0.019 0.000 3.059 32 D HA -0.173 4.467 4.640 -0.000 0.000 0.213 32 D C 1.121 177.414 176.300 -0.012 0.000 1.144 32 D CA 2.610 56.601 54.000 -0.014 0.000 0.975 32 D CB -1.316 39.478 40.800 -0.011 0.000 1.125 32 D HN 1.767 nan 8.370 nan 0.000 0.412 33 G N -0.610 108.181 108.800 -0.015 0.000 2.308 33 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.221 33 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.221 33 G C 0.224 175.118 174.900 -0.011 0.000 1.032 33 G CA 0.109 45.202 45.100 -0.012 0.000 0.623 33 G HN 0.435 nan 8.290 nan 0.000 0.506 34 K N 1.373 121.766 120.400 -0.010 0.000 2.366 34 K HA 0.138 4.458 4.320 -0.000 0.000 0.272 34 K C 1.193 177.786 176.600 -0.011 0.000 1.151 34 K CA 0.645 56.927 56.287 -0.008 0.000 1.173 34 K CB 0.626 33.122 32.500 -0.007 0.000 0.853 34 K HN 0.412 nan 8.250 nan 0.000 0.473 35 K N 1.375 121.773 120.400 -0.005 0.000 2.242 35 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 35 K C 1.511 178.113 176.600 0.003 0.000 1.050 35 K CA 0.475 56.759 56.287 -0.005 0.000 0.981 35 K CB 0.347 32.849 32.500 0.003 0.000 0.795 35 K HN 0.382 nan 8.250 nan 0.000 0.477 36 S N 0.449 116.157 115.700 0.014 0.000 2.343 36 S HA -0.176 4.294 4.470 -0.000 0.000 0.219 36 S C 2.049 176.661 174.600 0.020 0.000 1.033 36 S CA 2.152 60.369 58.200 0.027 0.000 1.014 36 S CB -0.705 62.512 63.200 0.027 0.000 0.915 36 S HN 0.620 nan 8.310 nan 0.000 0.435 37 T N 1.260 115.820 114.554 0.010 0.000 2.778 37 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 37 T C 1.750 176.443 174.700 -0.011 0.000 1.050 37 T CA 1.365 63.468 62.100 0.004 0.000 1.137 37 T CB -0.591 68.277 68.868 0.000 0.000 0.860 37 T HN 0.354 nan 8.240 nan 0.000 0.468 38 A N 3.138 125.943 122.820 -0.024 0.000 1.821 38 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 38 A C 2.405 179.935 177.584 -0.091 0.000 1.214 38 A CA 1.830 53.835 52.037 -0.052 0.000 0.608 38 A CB -0.949 18.018 19.000 -0.054 0.000 0.862 38 A HN 0.819 nan 8.150 nan 0.000 0.448 39 E N 0.008 120.142 120.200 -0.109 0.000 2.097 39 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 39 E C 2.031 178.515 176.600 -0.193 0.000 1.000 39 E CA 1.682 57.925 56.400 -0.263 0.000 0.804 39 E CB -0.617 29.029 29.700 -0.090 0.000 0.740 39 E HN 0.421 nan 8.360 nan 0.000 0.454 40 S N 1.309 117.008 115.700 -0.002 0.000 2.372 40 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 40 S C 2.027 176.649 174.600 0.038 0.000 1.044 40 S CA 1.642 59.883 58.200 0.068 0.000 1.050 40 S CB -0.330 62.903 63.200 0.054 0.000 0.901 40 S HN 0.299 nan 8.310 nan 0.000 0.447 41 I N 0.839 121.404 120.570 -0.009 0.000 2.353 41 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 41 I C 2.117 178.228 176.117 -0.010 0.000 1.119 41 I CA 0.605 61.907 61.300 0.002 0.000 1.417 41 I CB -0.469 37.530 38.000 -0.002 0.000 1.078 41 I HN 0.146 nan 8.210 nan 0.000 0.421 42 V N 0.586 120.438 119.914 -0.105 0.000 2.261 42 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 42 V C 2.323 178.359 176.094 -0.098 0.000 1.047 42 V CA 2.055 64.275 62.300 -0.133 0.000 1.015 42 V CB -0.920 30.714 31.823 -0.315 0.000 0.642 42 V HN 0.272 nan 8.190 nan 0.000 0.446 43 Y N 0.246 120.588 120.300 0.069 0.000 2.242 43 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 43 Y C 2.950 178.894 175.900 0.073 0.000 1.137 43 Y CA 1.155 59.305 58.100 0.084 0.000 1.181 43 Y CB -1.214 37.322 38.460 0.126 0.000 0.989 43 Y HN 0.211 nan 8.280 nan 0.000 0.527 44 S N -0.115 115.703 115.700 0.198 0.000 2.383 44 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 44 S C 2.252 176.913 174.600 0.102 0.000 1.030 44 S CA 1.256 59.534 58.200 0.130 0.000 1.002 44 S CB -0.474 62.782 63.200 0.094 0.000 0.829 44 S HN 0.457 nan 8.310 nan 0.000 0.467 45 A N 1.032 123.906 122.820 0.090 0.000 1.855 45 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 45 A C 2.029 179.662 177.584 0.083 0.000 1.195 45 A CA 1.189 53.275 52.037 0.081 0.000 0.610 45 A CB -0.978 18.073 19.000 0.084 0.000 0.837 45 A HN 0.527 nan 8.150 nan 0.000 0.444 46 L N 0.152 121.423 121.223 0.081 0.000 2.351 46 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 46 L C 2.026 178.947 176.870 0.084 0.000 1.127 46 L CA 2.350 57.225 54.840 0.058 0.000 0.786 46 L CB -0.534 41.519 42.059 -0.010 0.000 0.914 46 L HN 0.557 nan 8.230 nan 0.000 0.443 47 E N -0.705 119.562 120.200 0.112 0.000 2.001 47 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 47 E C 2.161 178.807 176.600 0.077 0.000 0.994 47 E CA 2.032 58.497 56.400 0.108 0.000 0.815 47 E CB -0.418 29.349 29.700 0.111 0.000 0.770 47 E HN 0.566 nan 8.360 nan 0.000 0.453 48 T N 0.003 114.597 114.554 0.066 0.000 3.007 48 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 48 T C 1.852 176.581 174.700 0.047 0.000 1.107 48 T CA 0.816 62.947 62.100 0.052 0.000 1.118 48 T CB -0.168 68.728 68.868 0.046 0.000 0.889 48 T HN 0.145 nan 8.240 nan 0.000 0.506 49 L N 1.021 122.275 121.223 0.053 0.000 2.141 49 L HA 0.166 4.506 4.340 -0.000 0.000 0.209 49 L C 2.688 179.583 176.870 0.043 0.000 1.094 49 L CA 2.004 56.872 54.840 0.047 0.000 0.763 49 L CB -1.543 40.548 42.059 0.053 0.000 0.908 49 L HN 0.420 nan 8.230 nan 0.000 0.437 50 A N -0.444 122.406 122.820 0.050 0.000 1.898 50 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 50 A C 2.246 179.855 177.584 0.041 0.000 1.181 50 A CA 1.594 53.660 52.037 0.049 0.000 0.620 50 A CB -0.524 18.515 19.000 0.066 0.000 0.819 50 A HN 0.636 nan 8.150 nan 0.000 0.442 51 Q N -0.551 119.273 119.800 0.040 0.000 2.016 51 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 51 Q C 2.312 178.328 176.000 0.027 0.000 0.978 51 Q CA 1.528 57.350 55.803 0.032 0.000 0.833 51 Q CB -0.187 28.570 28.738 0.032 0.000 0.895 51 Q HN 0.602 nan 8.270 nan 0.000 0.427 52 R N 0.087 120.604 120.500 0.028 0.000 2.200 52 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 52 R C 2.387 178.698 176.300 0.019 0.000 1.127 52 R CA 1.705 57.819 56.100 0.023 0.000 0.989 52 R CB 0.025 30.339 30.300 0.024 0.000 0.869 52 R HN 0.425 nan 8.270 nan 0.000 0.459 53 S N -2.567 113.146 115.700 0.021 0.000 2.460 53 S HA 0.176 4.646 4.470 -0.000 0.000 0.226 53 S C 1.705 176.316 174.600 0.017 0.000 1.057 53 S CA 0.455 58.665 58.200 0.017 0.000 0.948 53 S CB 0.487 63.698 63.200 0.018 0.000 0.822 53 S HN 0.454 nan 8.310 nan 0.000 0.512 54 G N 2.176 110.988 108.800 0.021 0.000 2.377 54 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.250 54 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.250 54 G C 0.258 175.170 174.900 0.020 0.000 1.039 54 G CA 0.458 45.570 45.100 0.020 0.000 0.625 54 G HN 0.523 nan 8.290 nan 0.000 0.526 55 K N 1.694 122.105 120.400 0.018 0.000 2.081 55 K HA 0.408 4.728 4.320 -0.000 0.000 0.230 55 K C 0.999 177.613 176.600 0.023 0.000 1.199 55 K CA 0.798 57.096 56.287 0.018 0.000 1.130 55 K CB 0.229 32.737 32.500 0.013 0.000 1.386 55 K HN 0.799 nan 8.250 nan 0.000 0.280 56 S N 1.261 116.977 115.700 0.027 0.000 3.525 56 S HA -0.349 4.121 4.470 -0.000 0.000 0.629 56 S C 1.012 175.639 174.600 0.045 0.000 2.621 56 S CA 2.001 60.223 58.200 0.036 0.000 3.752 56 S CB -0.528 62.693 63.200 0.034 0.000 0.260 56 S HN 0.868 nan 8.310 nan 0.000 1.214 57 E N -1.050 119.181 120.200 0.052 0.000 2.349 57 E HA 0.278 4.628 4.350 -0.000 0.000 0.230 57 E C 1.675 178.294 176.600 0.032 0.000 1.073 57 E CA 0.759 57.193 56.400 0.057 0.000 1.635 57 E CB -1.106 28.653 29.700 0.098 0.000 3.361 57 E HN 0.478 nan 8.360 nan 0.000 1.066 58 L N 1.762 123.012 121.223 0.044 0.000 1.955 58 L HA -0.067 4.273 4.340 -0.000 0.000 0.213 58 L C 2.349 179.238 176.870 0.031 0.000 1.072 58 L CA 2.305 57.153 54.840 0.014 0.000 0.755 58 L CB -0.914 41.177 42.059 0.052 0.000 0.888 58 L HN 0.297 nan 8.230 nan 0.000 0.432 59 E N 0.964 121.189 120.200 0.042 0.000 2.482 59 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 59 E C 1.985 178.607 176.600 0.037 0.000 1.047 59 E CA 0.677 57.103 56.400 0.044 0.000 0.869 59 E CB -0.153 29.564 29.700 0.027 0.000 0.836 59 E HN 0.431 nan 8.360 nan 0.000 0.520 60 A N 0.957 123.802 122.820 0.042 0.000 2.125 60 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 60 A C 1.751 179.361 177.584 0.044 0.000 1.156 60 A CA 0.865 52.922 52.037 0.033 0.000 0.671 60 A CB -0.697 18.325 19.000 0.036 0.000 0.794 60 A HN 0.493 nan 8.150 nan 0.000 0.459 61 F N -0.607 119.277 119.950 -0.111 0.000 2.446 61 F HA 0.119 4.646 4.527 0.000 0.000 0.292 61 F C 2.092 177.818 175.800 -0.123 0.000 1.096 61 F CA 1.129 59.033 58.000 -0.160 0.000 1.438 61 F CB 0.202 39.047 39.000 -0.259 0.000 1.107 61 F HN 0.191 nan 8.300 nan 0.000 0.546 62 E N 0.541 120.718 120.200 -0.039 0.000 2.046 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 62 E C 2.287 178.811 176.600 -0.126 0.000 0.982 62 E CA 1.371 57.715 56.400 -0.094 0.000 0.800 62 E CB -0.401 29.307 29.700 0.014 0.000 0.756 62 E HN 0.303 nan 8.360 nan 0.000 0.449 63 V N 1.459 121.326 119.914 -0.078 0.000 2.343 63 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 63 V C 2.507 178.548 176.094 -0.088 0.000 1.051 63 V CA 1.897 64.160 62.300 -0.062 0.000 1.036 63 V CB -0.855 30.948 31.823 -0.035 0.000 0.654 63 V HN 0.314 nan 8.190 nan 0.000 0.451 64 A N -0.868 121.877 122.820 -0.126 0.000 2.119 64 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 64 A C 2.048 179.520 177.584 -0.187 0.000 1.152 64 A CA 1.205 53.163 52.037 -0.132 0.000 0.708 64 A CB -0.288 18.638 19.000 -0.123 0.000 0.805 64 A HN 0.454 nan 8.150 nan 0.000 0.460 65 L N -0.226 120.821 121.223 -0.293 0.000 2.068 65 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 65 L C 2.123 178.919 176.870 -0.122 0.000 1.076 65 L CA 2.237 56.897 54.840 -0.301 0.000 0.753 65 L CB -0.407 41.359 42.059 -0.488 0.000 0.910 65 L HN 0.513 nan 8.230 nan 0.000 0.439 66 E N -0.791 119.353 120.200 -0.094 0.000 2.401 66 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 66 E C 1.583 178.174 176.600 -0.015 0.000 1.023 66 E CA 0.605 56.983 56.400 -0.036 0.000 0.859 66 E CB 0.035 29.716 29.700 -0.030 0.000 0.780 66 E HN 0.578 nan 8.360 nan 0.000 0.523 67 N N -0.000 118.684 118.700 -0.027 0.000 2.048 67 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 67 N C 1.957 177.481 175.510 0.025 0.000 1.061 67 N CA 1.711 54.753 53.050 -0.013 0.000 0.849 67 N CB -0.349 38.123 38.487 -0.025 0.000 1.044 67 N HN 0.051 nan 8.380 nan 0.000 0.429 68 V N 1.581 121.527 119.914 0.054 0.000 2.439 68 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 68 V C 1.083 177.328 176.094 0.252 0.000 1.074 68 V CA 0.739 63.133 62.300 0.156 0.000 1.076 68 V CB -0.708 31.257 31.823 0.237 0.000 0.664 68 V HN 0.292 nan 8.190 nan 0.000 0.461 69 R N 1.936 122.536 120.500 0.167 0.000 2.912 69 R HA -0.059 4.281 4.340 -0.000 0.000 0.308 69 R C -1.729 174.722 176.300 0.251 0.000 0.787 69 R CA -0.346 55.855 56.100 0.169 0.000 1.117 69 R CB -0.309 30.041 30.300 0.082 0.000 0.893 69 R HN 0.386 nan 8.270 nan 0.000 0.401 70 P HA 0.242 nan 4.420 nan 0.000 0.318 70 P C -0.382 177.065 177.300 0.245 0.000 1.309 70 P CA -0.028 63.309 63.100 0.394 0.000 0.736 70 P CB 0.916 32.858 31.700 0.403 0.000 1.440 71 T N -2.931 111.689 114.554 0.110 0.000 3.607 71 T HA 0.128 4.478 4.350 -0.000 0.000 0.295 71 T C 0.017 174.703 174.700 -0.023 0.000 0.884 71 T CA 0.237 62.383 62.100 0.078 0.000 1.041 71 T CB -0.218 68.770 68.868 0.200 0.000 1.172 71 T HN 0.490 nan 8.240 nan 0.000 0.536 72 V N 1.618 121.433 119.914 -0.165 0.000 2.760 72 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 72 V C -0.879 175.123 176.094 -0.153 0.000 1.077 72 V CA -1.045 61.180 62.300 -0.126 0.000 0.910 72 V CB 2.300 34.067 31.823 -0.092 0.000 1.008 72 V HN 0.569 nan 8.190 nan 0.000 0.424 73 E N 4.100 124.261 120.200 -0.064 0.000 2.678 73 E HA 0.891 5.241 4.350 -0.000 0.000 0.204 73 E C -0.918 175.664 176.600 -0.030 0.000 0.743 73 E CA -0.885 55.492 56.400 -0.038 0.000 1.082 73 E CB 2.167 31.872 29.700 0.009 0.000 1.721 73 E HN 1.225 nan 8.360 nan 0.000 0.390 74 V N -1.750 118.153 119.914 -0.018 0.000 2.697 74 V HA 0.498 4.618 4.120 -0.000 0.000 0.300 74 V C -1.039 175.042 176.094 -0.021 0.000 1.115 74 V CA -1.016 61.268 62.300 -0.028 0.000 0.912 74 V CB 1.386 33.182 31.823 -0.046 0.000 1.024 74 V HN 0.666 nan 8.190 nan 0.000 0.431 75 K N 2.689 123.077 120.400 -0.020 0.000 2.293 75 K HA 0.566 4.886 4.320 -0.000 0.000 0.267 75 K C 0.066 176.655 176.600 -0.018 0.000 1.010 75 K CA -0.330 55.950 56.287 -0.012 0.000 0.875 75 K CB 1.482 33.982 32.500 -0.001 0.000 1.106 75 K HN 0.868 nan 8.250 nan 0.000 0.450 76 S N 4.237 119.926 115.700 -0.018 0.000 2.555 76 S HA 0.033 4.503 4.470 -0.000 0.000 0.293 76 S C 1.038 175.636 174.600 -0.002 0.000 1.248 76 S CA -0.315 57.874 58.200 -0.018 0.000 1.096 76 S CB 0.562 63.754 63.200 -0.013 0.000 0.881 76 S HN 0.559 nan 8.310 nan 0.000 0.498 77 R N 2.093 122.598 120.500 0.008 0.000 2.064 77 R HA 0.173 4.513 4.340 -0.000 0.000 0.221 77 R C -0.027 176.287 176.300 0.024 0.000 1.136 77 R CA 0.218 56.334 56.100 0.027 0.000 0.980 77 R CB -0.255 30.081 30.300 0.060 0.000 0.876 77 R HN 0.491 nan 8.270 nan 0.000 0.437 78 R N 0.845 121.367 120.500 0.037 0.000 2.190 78 R HA -0.128 4.212 4.340 -0.000 0.000 0.331 78 R C 0.315 176.621 176.300 0.010 0.000 1.136 78 R CA 0.321 56.440 56.100 0.030 0.000 1.036 78 R CB -1.538 28.772 30.300 0.017 0.000 2.930 78 R HN 0.132 nan 8.270 nan 0.000 0.501 79 V N 1.606 121.518 119.914 -0.004 0.000 4.566 79 V HA 0.369 4.489 4.120 -0.000 0.000 0.178 79 V C 1.438 177.507 176.094 -0.041 0.000 1.015 79 V CA 0.840 63.111 62.300 -0.048 0.000 1.443 79 V CB 0.064 31.808 31.823 -0.132 0.000 2.066 79 V HN 0.666 nan 8.190 nan 0.000 0.437 80 G N -0.125 108.635 108.800 -0.065 0.000 3.286 80 G HA2 0.463 4.423 3.960 -0.000 0.000 0.303 80 G HA3 0.463 4.423 3.960 -0.000 0.000 0.303 80 G C 1.020 175.922 174.900 0.003 0.000 0.974 80 G CA 0.451 45.529 45.100 -0.035 0.000 1.635 80 G HN 1.391 nan 8.290 nan 0.000 0.535 81 G N 0.626 109.435 108.800 0.015 0.000 2.180 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 81 G C 0.432 175.368 174.900 0.059 0.000 0.989 81 G CA 0.591 45.709 45.100 0.031 0.000 0.692 81 G HN 1.031 nan 8.290 nan 0.000 0.526 82 S N -1.023 114.728 115.700 0.085 0.000 2.594 82 S HA 0.575 5.045 4.470 -0.000 0.000 0.296 82 S C 1.046 175.756 174.600 0.183 0.000 1.124 82 S CA 0.104 58.407 58.200 0.172 0.000 1.011 82 S CB 1.959 65.362 63.200 0.339 0.000 1.016 82 S HN 0.243 nan 8.310 nan 0.000 0.485 83 T N 1.530 116.164 114.554 0.133 0.000 2.708 83 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 83 T C 0.356 175.145 174.700 0.149 0.000 1.037 83 T CA 1.416 63.568 62.100 0.086 0.000 1.146 83 T CB -0.567 68.310 68.868 0.015 0.000 0.865 83 T HN 0.750 nan 8.240 nan 0.000 0.435 84 Y N 1.086 121.343 120.300 -0.071 0.000 4.236 84 Y HA -0.273 4.277 4.550 -0.000 0.000 0.220 84 Y C 0.681 176.404 175.900 -0.296 0.000 1.115 84 Y CA 0.096 58.127 58.100 -0.115 0.000 1.811 84 Y CB -2.055 36.448 38.460 0.072 0.000 1.581 84 Y HN 0.474 nan 8.280 nan 0.000 0.643 85 Q N -0.245 119.450 119.800 -0.175 0.000 2.339 85 Q HA 0.346 4.686 4.340 -0.000 0.000 0.308 85 Q C -0.229 175.599 176.000 -0.286 0.000 1.097 85 Q CA 0.146 55.849 55.803 -0.166 0.000 1.007 85 Q CB 0.661 29.322 28.738 -0.128 0.000 1.051 85 Q HN 0.205 nan 8.270 nan 0.000 0.381 86 V N 5.118 124.954 119.914 -0.130 0.000 2.716 86 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 86 V C -1.930 174.145 176.094 -0.033 0.000 1.053 86 V CA -2.070 60.191 62.300 -0.064 0.000 0.984 86 V CB 1.595 33.471 31.823 0.088 0.000 1.021 86 V HN 0.890 nan 8.190 nan 0.000 0.467 87 P HA 0.277 nan 4.420 nan 0.000 0.291 87 P C -0.426 176.887 177.300 0.021 0.000 1.340 87 P CA 0.108 63.210 63.100 0.003 0.000 0.799 87 P CB 1.818 33.526 31.700 0.014 0.000 0.917 88 V N 4.118 124.038 119.914 0.009 0.000 3.610 88 V HA 0.285 4.405 4.120 -0.000 0.000 0.285 88 V C -0.016 176.081 176.094 0.006 0.000 1.012 88 V CA -0.322 61.987 62.300 0.014 0.000 0.975 88 V CB 1.186 33.015 31.823 0.010 0.000 1.247 88 V HN 0.447 nan 8.190 nan 0.000 0.424 89 E N 0.438 120.643 120.200 0.009 0.000 2.183 89 E HA 0.518 4.868 4.350 -0.000 0.000 0.271 89 E C -0.946 175.657 176.600 0.004 0.000 0.919 89 E CA -0.361 56.043 56.400 0.007 0.000 0.781 89 E CB 1.802 31.510 29.700 0.014 0.000 1.140 89 E HN 0.428 nan 8.360 nan 0.000 0.402 90 V N 2.844 122.759 119.914 0.002 0.000 2.644 90 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 90 V C -0.156 175.942 176.094 0.006 0.000 1.053 90 V CA -0.521 61.780 62.300 0.002 0.000 0.987 90 V CB 1.053 32.878 31.823 0.003 0.000 1.006 90 V HN 0.574 nan 8.190 nan 0.000 0.472 91 R N 5.181 125.682 120.500 0.001 0.000 2.459 91 R HA 0.327 4.667 4.340 -0.000 0.000 0.281 91 R C -2.207 174.095 176.300 0.003 0.000 1.050 91 R CA -1.751 54.350 56.100 0.003 0.000 1.055 91 R CB 0.739 31.038 30.300 -0.001 0.000 1.045 91 R HN 0.490 nan 8.270 nan 0.000 0.495 92 P HA -0.046 nan 4.420 nan 0.000 0.286 92 P C 0.468 177.772 177.300 0.007 0.000 1.577 92 P CA 0.469 63.576 63.100 0.011 0.000 0.805 92 P CB 0.048 31.757 31.700 0.015 0.000 1.706 93 V N -3.944 115.969 119.914 -0.002 0.000 3.177 93 V HA 0.206 4.326 4.120 -0.000 0.000 0.220 93 V C 2.174 178.255 176.094 -0.021 0.000 1.395 93 V CA 0.073 62.370 62.300 -0.005 0.000 1.317 93 V CB -0.593 31.227 31.823 -0.003 0.000 1.148 93 V HN -0.044 nan 8.190 nan 0.000 0.499 94 R N 0.780 121.262 120.500 -0.030 0.000 2.189 94 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 94 R C 2.333 178.584 176.300 -0.082 0.000 1.074 94 R CA 1.278 57.343 56.100 -0.058 0.000 0.991 94 R CB -0.161 30.108 30.300 -0.051 0.000 0.883 94 R HN 0.593 nan 8.270 nan 0.000 0.457 95 R N 1.320 121.792 120.500 -0.047 0.000 2.147 95 R HA -0.203 4.137 4.340 -0.000 0.000 0.225 95 R C 2.002 178.261 176.300 -0.068 0.000 1.120 95 R CA 2.439 58.517 56.100 -0.036 0.000 0.891 95 R CB -0.453 29.852 30.300 0.007 0.000 0.822 95 R HN 0.436 nan 8.270 nan 0.000 0.433 96 N N 0.943 119.624 118.700 -0.031 0.000 2.055 96 N HA -0.320 4.420 4.740 -0.000 0.000 0.200 96 N C 1.721 177.184 175.510 -0.078 0.000 1.037 96 N CA 2.145 55.181 53.050 -0.024 0.000 0.881 96 N CB -1.187 37.310 38.487 0.017 0.000 1.075 96 N HN 0.411 nan 8.380 nan 0.000 0.470 97 A N 1.624 124.396 122.820 -0.080 0.000 1.929 97 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 97 A C 2.702 180.120 177.584 -0.277 0.000 1.211 97 A CA 2.019 53.984 52.037 -0.120 0.000 0.657 97 A CB -1.111 17.828 19.000 -0.102 0.000 0.827 97 A HN 0.376 nan 8.150 nan 0.000 0.462 98 L N -1.205 119.768 121.223 -0.417 0.000 1.970 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 98 L C 3.178 179.309 176.870 -1.232 0.000 1.071 98 L CA 1.316 55.616 54.840 -0.900 0.000 0.751 98 L CB -0.635 40.876 42.059 -0.913 0.000 0.889 98 L HN 0.476 nan 8.230 nan 0.000 0.432 99 A N -0.231 122.193 122.820 -0.660 0.000 1.917 99 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 99 A C 2.267 179.845 177.584 -0.009 0.000 1.182 99 A CA 2.219 54.202 52.037 -0.091 0.000 0.633 99 A CB -0.545 18.501 19.000 0.076 0.000 0.819 99 A HN 0.421 nan 8.150 nan 0.000 0.448 100 M N -1.675 117.889 119.600 -0.059 0.000 2.099 100 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 100 M C 2.443 178.740 176.300 -0.006 0.000 1.067 100 M CA 1.797 57.154 55.300 0.096 0.000 1.124 100 M CB -0.418 32.301 32.600 0.198 0.000 1.353 100 M HN 0.460 nan 8.290 nan 0.000 0.410 101 R N 0.270 120.672 120.500 -0.165 0.000 2.083 101 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 101 R C 2.076 178.368 176.300 -0.013 0.000 1.137 101 R CA 1.841 57.844 56.100 -0.161 0.000 0.951 101 R CB -0.184 29.971 30.300 -0.243 0.000 0.851 101 R HN 0.430 nan 8.270 nan 0.000 0.434 102 W N 0.845 122.146 121.300 0.002 0.000 2.321 102 W HA -0.195 4.465 4.660 -0.000 0.000 0.306 102 W C 2.053 178.578 176.519 0.010 0.000 1.217 102 W CA 0.789 58.136 57.345 0.004 0.000 1.257 102 W CB -0.846 28.620 29.460 0.010 0.000 1.145 102 W HN 0.184 nan 8.180 nan 0.000 0.509 103 I N -0.433 120.287 120.570 0.250 0.000 2.202 103 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 103 I C 2.256 178.446 176.117 0.123 0.000 1.091 103 I CA 1.124 62.535 61.300 0.184 0.000 1.368 103 I CB -1.090 37.043 38.000 0.222 0.000 1.058 103 I HN -0.295 nan 8.210 nan 0.000 0.410 104 V N 0.711 120.651 119.914 0.045 0.000 2.287 104 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 104 V C 2.548 178.642 176.094 -0.001 0.000 1.053 104 V CA 2.177 64.445 62.300 -0.053 0.000 1.027 104 V CB -0.804 30.907 31.823 -0.187 0.000 0.646 104 V HN 0.510 nan 8.190 nan 0.000 0.447 105 E N 0.756 120.977 120.200 0.035 0.000 2.028 105 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 105 E C 2.307 178.940 176.600 0.055 0.000 0.988 105 E CA 1.649 58.079 56.400 0.050 0.000 0.799 105 E CB -0.245 29.512 29.700 0.095 0.000 0.755 105 E HN 0.480 nan 8.360 nan 0.000 0.447 106 A N 1.705 124.572 122.820 0.078 0.000 1.892 106 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 106 A C 2.516 180.126 177.584 0.043 0.000 1.188 106 A CA 2.832 54.903 52.037 0.057 0.000 0.631 106 A CB -1.052 17.987 19.000 0.065 0.000 0.822 106 A HN 0.431 nan 8.150 nan 0.000 0.447 107 A N -0.586 122.264 122.820 0.050 0.000 1.908 107 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 107 A C 2.173 179.774 177.584 0.028 0.000 1.181 107 A CA 2.324 54.387 52.037 0.042 0.000 0.627 107 A CB -0.442 18.591 19.000 0.055 0.000 0.818 107 A HN 0.464 nan 8.150 nan 0.000 0.445 108 R N -0.230 120.283 120.500 0.021 0.000 2.189 108 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 108 R C 1.216 177.524 176.300 0.014 0.000 1.092 108 R CA 1.236 57.343 56.100 0.012 0.000 0.989 108 R CB -0.159 30.143 30.300 0.005 0.000 0.876 108 R HN 0.243 nan 8.270 nan 0.000 0.457 109 K N 0.206 120.617 120.400 0.018 0.000 2.444 109 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 109 K C 0.471 177.078 176.600 0.012 0.000 1.024 109 K CA 0.068 56.363 56.287 0.014 0.000 1.077 109 K CB 0.100 32.610 32.500 0.015 0.000 0.833 109 K HN 0.149 nan 8.250 nan 0.000 0.517 110 R N -0.871 119.638 120.500 0.015 0.000 2.517 110 R HA 0.290 4.630 4.340 -0.000 0.000 0.250 110 R C 0.477 176.784 176.300 0.011 0.000 1.213 110 R CA 0.152 56.260 56.100 0.014 0.000 1.146 110 R CB 0.630 30.942 30.300 0.019 0.000 1.279 110 R HN 0.089 nan 8.270 nan 0.000 0.597 111 G N 0.474 109.280 108.800 0.010 0.000 4.683 111 G HA2 0.108 4.068 3.960 -0.000 0.000 0.273 111 G HA3 0.108 4.068 3.960 -0.000 0.000 0.273 111 G C -0.740 174.166 174.900 0.010 0.000 1.065 111 G CA -0.348 44.757 45.100 0.009 0.000 0.837 111 G HN 0.513 nan 8.290 nan 0.000 0.526 112 D N 0.783 121.191 120.400 0.013 0.000 2.166 112 D HA 0.262 4.902 4.640 -0.000 0.000 0.295 112 D C 1.450 177.758 176.300 0.013 0.000 1.145 112 D CA 0.248 54.256 54.000 0.014 0.000 0.901 112 D CB 0.555 41.365 40.800 0.017 0.000 0.957 112 D HN -0.041 nan 8.370 nan 0.000 0.301 113 K N -0.392 120.018 120.400 0.015 0.000 3.248 113 K HA 0.217 4.537 4.320 -0.000 0.000 0.255 113 K C 0.434 177.044 176.600 0.015 0.000 1.395 113 K CA -0.239 56.056 56.287 0.014 0.000 1.139 113 K CB -0.796 31.713 32.500 0.015 0.000 2.091 113 K HN 0.155 nan 8.250 nan 0.000 0.408 114 S N 1.264 116.975 115.700 0.018 0.000 2.565 114 S HA 0.097 4.567 4.470 -0.000 0.000 0.274 114 S C 1.177 175.790 174.600 0.022 0.000 1.309 114 S CA -0.306 57.906 58.200 0.019 0.000 1.043 114 S CB 0.603 63.816 63.200 0.022 0.000 0.939 114 S HN 0.336 nan 8.310 nan 0.000 0.504 115 M N 5.847 125.459 119.600 0.020 0.000 2.192 115 M HA -0.100 4.380 4.480 -0.000 0.000 0.259 115 M C 1.753 178.073 176.300 0.033 0.000 1.071 115 M CA 2.439 57.752 55.300 0.022 0.000 1.082 115 M CB -1.364 31.244 32.600 0.013 0.000 1.373 115 M HN 0.799 nan 8.290 nan 0.000 0.408 116 A N 0.231 123.072 122.820 0.036 0.000 1.858 116 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 116 A C 2.160 179.774 177.584 0.050 0.000 1.190 116 A CA 1.961 54.026 52.037 0.048 0.000 0.617 116 A CB -1.125 17.904 19.000 0.048 0.000 0.827 116 A HN 0.629 nan 8.150 nan 0.000 0.443 117 L N -0.875 120.372 121.223 0.041 0.000 2.013 117 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 117 L C 2.812 179.705 176.870 0.039 0.000 1.073 117 L CA 2.049 56.912 54.840 0.038 0.000 0.753 117 L CB -0.845 41.232 42.059 0.030 0.000 0.890 117 L HN 0.353 nan 8.230 nan 0.000 0.432 118 R N 0.233 120.755 120.500 0.037 0.000 2.096 118 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 118 R C 2.373 178.704 176.300 0.051 0.000 1.139 118 R CA 1.601 57.724 56.100 0.037 0.000 0.952 118 R CB -0.697 29.622 30.300 0.032 0.000 0.854 118 R HN 0.307 nan 8.270 nan 0.000 0.436 119 L N 0.627 121.888 121.223 0.064 0.000 1.970 119 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 119 L C 2.483 179.408 176.870 0.091 0.000 1.071 119 L CA 1.677 56.574 54.840 0.095 0.000 0.751 119 L CB -0.562 41.567 42.059 0.117 0.000 0.889 119 L HN 0.290 nan 8.230 nan 0.000 0.432 120 A N 0.382 123.248 122.820 0.075 0.000 1.859 120 A HA -0.366 3.954 4.320 -0.000 0.000 0.218 120 A C 1.946 179.560 177.584 0.050 0.000 1.242 120 A CA 2.591 54.666 52.037 0.063 0.000 0.661 120 A CB -1.426 17.605 19.000 0.052 0.000 0.842 120 A HN 0.697 nan 8.150 nan 0.000 0.455 121 N N -0.812 117.912 118.700 0.041 0.000 2.036 121 N HA -0.233 4.507 4.740 -0.000 0.000 0.199 121 N C 1.801 177.330 175.510 0.031 0.000 1.036 121 N CA 1.658 54.727 53.050 0.031 0.000 0.870 121 N CB -0.331 38.172 38.487 0.026 0.000 1.055 121 N HN 0.493 nan 8.380 nan 0.000 0.436 122 E N 1.227 121.451 120.200 0.039 0.000 2.049 122 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 122 E C 2.146 178.770 176.600 0.040 0.000 1.007 122 E CA 0.593 57.018 56.400 0.041 0.000 0.809 122 E CB -0.495 29.239 29.700 0.057 0.000 0.749 122 E HN 0.239 nan 8.360 nan 0.000 0.450 123 L N 1.007 122.263 121.223 0.055 0.000 1.978 123 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 123 L C 2.607 179.483 176.870 0.011 0.000 1.075 123 L CA 2.261 57.125 54.840 0.039 0.000 0.767 123 L CB -1.406 40.693 42.059 0.067 0.000 0.890 123 L HN 0.153 nan 8.230 nan 0.000 0.434 124 S N -0.975 114.737 115.700 0.019 0.000 2.368 124 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 124 S C 1.798 176.400 174.600 0.003 0.000 1.030 124 S CA 1.627 59.833 58.200 0.010 0.000 0.999 124 S CB -0.275 62.935 63.200 0.017 0.000 0.844 124 S HN 0.546 nan 8.310 nan 0.000 0.459 125 D N 1.048 121.452 120.400 0.007 0.000 2.144 125 D HA 0.011 4.651 4.640 -0.000 0.000 0.199 125 D C 2.011 178.308 176.300 -0.005 0.000 0.984 125 D CA 1.394 55.395 54.000 0.002 0.000 0.834 125 D CB -0.557 40.246 40.800 0.006 0.000 0.955 125 D HN 0.480 nan 8.370 nan 0.000 0.465 126 A N 0.288 123.105 122.820 -0.005 0.000 2.015 126 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 126 A C 2.317 179.886 177.584 -0.025 0.000 1.163 126 A CA 1.836 53.865 52.037 -0.014 0.000 0.646 126 A CB -0.738 18.255 19.000 -0.011 0.000 0.806 126 A HN 0.296 nan 8.150 nan 0.000 0.448 127 A N 1.169 123.973 122.820 -0.026 0.000 1.865 127 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 127 A C 1.562 179.132 177.584 -0.022 0.000 1.191 127 A CA 1.437 53.457 52.037 -0.028 0.000 0.623 127 A CB -0.641 18.347 19.000 -0.021 0.000 0.826 127 A HN 0.720 nan 8.150 nan 0.000 0.444 128 E N 1.665 121.855 120.200 -0.017 0.000 2.351 128 E HA 0.055 4.405 4.350 -0.000 0.000 0.236 128 E C -0.716 175.872 176.600 -0.020 0.000 1.341 128 E CA -0.169 56.222 56.400 -0.016 0.000 1.579 128 E CB -0.939 28.754 29.700 -0.012 0.000 1.393 128 E HN 0.649 nan 8.360 nan 0.000 0.438 129 N N 2.782 121.468 118.700 -0.024 0.000 2.777 129 N HA -0.281 4.459 4.740 -0.000 0.000 0.290 129 N C -0.599 174.893 175.510 -0.029 0.000 1.040 129 N CA 1.306 54.338 53.050 -0.029 0.000 0.819 129 N CB -0.986 37.480 38.487 -0.035 0.000 0.952 129 N HN 0.706 nan 8.380 nan 0.000 0.584 130 K N -1.281 119.104 120.400 -0.025 0.000 3.506 130 K HA 0.379 4.699 4.320 -0.000 0.000 0.166 130 K C -0.053 176.534 176.600 -0.021 0.000 1.003 130 K CA -0.459 55.813 56.287 -0.025 0.000 0.832 130 K CB 0.269 32.757 32.500 -0.021 0.000 0.733 130 K HN 0.284 nan 8.250 nan 0.000 0.471 131 G N -0.217 108.570 108.800 -0.022 0.000 3.013 131 G HA2 0.322 4.282 3.960 -0.000 0.000 0.278 131 G HA3 0.322 4.282 3.960 -0.000 0.000 0.278 131 G C 0.476 175.360 174.900 -0.027 0.000 1.353 131 G CA -0.577 44.514 45.100 -0.015 0.000 1.043 131 G HN 0.003 nan 8.290 nan 0.000 0.523 132 T N 0.776 115.319 114.554 -0.019 0.000 2.759 132 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 132 T C 2.673 177.338 174.700 -0.059 0.000 1.042 132 T CA 2.126 64.207 62.100 -0.032 0.000 1.140 132 T CB -0.309 68.552 68.868 -0.012 0.000 0.864 132 T HN 0.630 nan 8.240 nan 0.000 0.455 133 A N 1.709 124.513 122.820 -0.027 0.000 1.841 133 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 133 A C 2.678 180.198 177.584 -0.107 0.000 1.195 133 A CA 1.739 53.759 52.037 -0.027 0.000 0.611 133 A CB -1.222 17.830 19.000 0.087 0.000 0.835 133 A HN 0.509 nan 8.150 nan 0.000 0.443 134 V N -1.085 118.793 119.914 -0.059 0.000 2.660 134 V HA -0.253 3.867 4.120 -0.000 0.000 0.257 134 V C 2.162 178.179 176.094 -0.128 0.000 1.088 134 V CA 2.912 65.166 62.300 -0.077 0.000 1.106 134 V CB -0.911 30.882 31.823 -0.050 0.000 0.686 134 V HN 0.475 nan 8.190 nan 0.000 0.481 135 K N 1.641 121.961 120.400 -0.134 0.000 2.025 135 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 135 K C 2.125 178.591 176.600 -0.222 0.000 1.049 135 K CA 2.074 58.275 56.287 -0.143 0.000 0.933 135 K CB -0.634 31.799 32.500 -0.112 0.000 0.714 135 K HN 0.457 nan 8.250 nan 0.000 0.438 136 K N 0.956 121.146 120.400 -0.350 0.000 2.152 136 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 136 K C 2.126 178.339 176.600 -0.645 0.000 1.048 136 K CA 1.545 57.469 56.287 -0.605 0.000 0.933 136 K CB -0.253 31.606 32.500 -1.067 0.000 0.721 136 K HN 0.258 nan 8.250 nan 0.000 0.447 137 R N 0.505 120.718 120.500 -0.479 0.000 2.081 137 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 137 R C 0.302 176.590 176.300 -0.020 0.000 1.131 137 R CA 1.355 57.336 56.100 -0.198 0.000 0.960 137 R CB -0.075 30.171 30.300 -0.090 0.000 0.856 137 R HN 0.067 nan 8.270 nan 0.000 0.436 138 E N 1.010 121.149 120.200 -0.102 0.000 2.705 138 E HA -0.014 4.336 4.350 -0.000 0.000 0.272 138 E C -0.694 175.874 176.600 -0.053 0.000 1.528 138 E CA 0.402 56.765 56.400 -0.062 0.000 1.750 138 E CB 0.629 30.281 29.700 -0.081 0.000 1.439 138 E HN 0.368 nan 8.360 nan 0.000 0.449 139 D N -1.798 118.575 120.400 -0.044 0.000 2.846 139 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 139 D C 1.682 177.963 176.300 -0.032 0.000 1.421 139 D CA 0.183 54.145 54.000 -0.063 0.000 1.400 139 D CB 0.195 40.913 40.800 -0.135 0.000 1.461 139 D HN 0.002 nan 8.370 nan 0.000 0.352 140 V N 1.059 120.943 119.914 -0.051 0.000 2.688 140 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 140 V C 1.566 177.576 176.094 -0.140 0.000 1.084 140 V CA 1.747 64.007 62.300 -0.067 0.000 1.103 140 V CB -0.834 30.970 31.823 -0.031 0.000 0.688 140 V HN 0.255 nan 8.190 nan 0.000 0.480 141 H N -1.002 118.054 119.070 -0.023 0.000 2.497 141 H HA 0.159 4.715 4.556 -0.000 0.000 0.282 141 H C 2.456 177.774 175.328 -0.017 0.000 1.003 141 H CA 0.539 56.580 56.048 -0.011 0.000 1.307 141 H CB 0.072 29.825 29.762 -0.015 0.000 1.437 141 H HN 0.121 nan 8.280 nan 0.000 0.544 142 R N 0.103 120.649 120.500 0.076 0.000 2.057 142 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 142 R C 2.195 178.499 176.300 0.006 0.000 1.136 142 R CA 1.002 57.119 56.100 0.029 0.000 0.952 142 R CB -0.589 29.712 30.300 0.003 0.000 0.848 142 R HN 0.298 nan 8.270 nan 0.000 0.430 143 M N 0.750 120.343 119.600 -0.012 0.000 2.088 143 M HA -0.157 4.323 4.480 -0.000 0.000 0.256 143 M C 1.001 177.286 176.300 -0.025 0.000 1.071 143 M CA 1.661 56.944 55.300 -0.028 0.000 1.097 143 M CB -0.505 32.073 32.600 -0.037 0.000 1.315 143 M HN 0.133 nan 8.290 nan 0.000 0.406 144 A N -1.025 121.783 122.820 -0.021 0.000 2.260 144 A HA 0.235 4.555 4.320 -0.000 0.000 0.278 144 A C 0.976 178.574 177.584 0.023 0.000 1.269 144 A CA 0.284 52.317 52.037 -0.008 0.000 0.824 144 A CB -0.353 18.628 19.000 -0.032 0.000 1.238 144 A HN 0.599 nan 8.150 nan 0.000 0.507 145 E N -3.127 117.095 120.200 0.038 0.000 3.208 145 E HA -0.341 4.009 4.350 -0.000 0.000 0.277 145 E C 0.749 177.376 176.600 0.045 0.000 0.989 145 E CA 1.339 57.768 56.400 0.048 0.000 0.850 145 E CB -1.212 28.522 29.700 0.056 0.000 1.429 145 E HN 0.910 nan 8.360 nan 0.000 0.463 146 A N 0.039 122.884 122.820 0.042 0.000 2.284 146 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 146 A C 1.256 178.890 177.584 0.084 0.000 2.353 146 A CA 0.463 52.526 52.037 0.043 0.000 1.164 146 A CB -0.253 18.756 19.000 0.014 0.000 1.293 146 A HN 0.324 nan 8.150 nan 0.000 0.586 147 N N 0.612 119.338 118.700 0.044 0.000 2.651 147 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 147 N C 1.456 177.122 175.510 0.261 0.000 1.149 147 N CA 0.833 53.916 53.050 0.055 0.000 0.933 147 N CB -0.134 38.208 38.487 -0.243 0.000 0.974 147 N HN 0.524 nan 8.380 nan 0.000 0.448 148 K N 1.924 122.418 120.400 0.157 0.000 2.218 148 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 148 K C 1.734 178.439 176.600 0.175 0.000 1.046 148 K CA 1.046 57.418 56.287 0.141 0.000 0.933 148 K CB -0.064 32.484 32.500 0.081 0.000 0.728 148 K HN 0.122 nan 8.250 nan 0.000 0.454 149 A N 0.093 123.033 122.820 0.200 0.000 2.259 149 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 149 A C 0.606 178.139 177.584 -0.085 0.000 1.178 149 A CA 0.639 52.702 52.037 0.043 0.000 0.734 149 A CB -0.447 18.532 19.000 -0.035 0.000 0.774 149 A HN 0.339 nan 8.150 nan 0.000 0.481 150 F N -0.617 119.338 119.950 0.008 0.000 2.708 150 F HA 0.495 5.022 4.527 0.000 0.000 0.300 150 F C 1.360 177.180 175.800 0.034 0.000 1.118 150 F CA -0.562 57.457 58.000 0.032 0.000 1.307 150 F CB -0.470 38.553 39.000 0.037 0.000 0.986 150 F HN 0.215 nan 8.300 nan 0.000 0.522 151 A N 0.000 122.908 122.820 0.146 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 52.094 52.037 0.095 0.000 0.836 151 A CB 0.000 19.037 19.000 0.062 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486