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 3nbk_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTGAVCPGS FDPVTLGHVD IFERAAAQFD EVVVAILVNP AKTGMFDLDE DATA SEQUENCE RIAMVKESTT HLPNLRVQVG HGLVVDFVRS CGMTAIVKGL RTGTDFEYEL DATA SEQUENCE QMAQMNKHIA GVDTFFVATA PRYSFVSSSL AKEVAMLGGD VSELLPEPVN DATA SEQUENCE RRLRDRLN 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.002 0.000 0.993 0 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 0 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 1 M N 3.755 123.422 119.600 0.110 0.000 2.188 1 M HA 0.204 4.685 4.480 0.001 0.000 0.354 1 M C 0.517 176.853 176.300 0.061 0.000 1.342 1 M CA 0.045 55.388 55.300 0.071 0.000 1.117 1 M CB 0.732 33.363 32.600 0.052 0.000 1.670 1 M HN 0.272 nan 8.290 nan 0.000 0.466 2 T N 1.675 116.274 114.554 0.075 0.000 2.902 2 T HA 0.901 5.252 4.350 0.001 0.000 0.280 2 T C 0.034 174.839 174.700 0.175 0.000 0.992 2 T CA -0.548 61.627 62.100 0.126 0.000 1.015 2 T CB 1.675 70.610 68.868 0.112 0.000 1.044 2 T HN 0.834 nan 8.240 nan 0.000 0.520 3 G N -0.765 108.175 108.800 0.232 0.000 2.702 3 G HA2 0.691 4.652 3.960 0.001 0.000 0.296 3 G HA3 0.691 4.652 3.960 0.001 0.000 0.296 3 G C -1.572 173.224 174.900 -0.174 0.000 1.463 3 G CA -0.509 44.637 45.100 0.078 0.000 0.890 3 G HN 1.089 nan 8.290 nan 0.000 0.534 4 A N 0.305 122.878 122.820 -0.411 0.000 2.475 4 A HA 0.863 5.183 4.320 0.001 0.000 0.301 4 A C -0.917 176.509 177.584 -0.262 0.000 1.059 4 A CA -0.638 51.051 52.037 -0.581 0.000 0.710 4 A CB 2.066 20.282 19.000 -1.306 0.000 1.288 4 A HN 1.386 nan 8.150 nan 0.000 0.408 5 V N 0.420 120.247 119.914 -0.145 0.000 2.472 5 V HA 0.330 4.450 4.120 0.001 0.000 0.290 5 V C -0.399 175.687 176.094 -0.014 0.000 1.037 5 V CA -0.453 61.837 62.300 -0.017 0.000 0.908 5 V CB 1.268 33.158 31.823 0.111 0.000 0.985 5 V HN 0.932 nan 8.190 nan 0.000 0.454 6 C N 7.596 126.907 119.300 0.019 0.000 2.242 6 C HA 0.456 4.916 4.460 0.001 0.000 0.317 6 C C -2.095 173.026 174.990 0.218 0.000 1.087 6 C CA -1.184 57.922 59.018 0.147 0.000 1.535 6 C CB 0.028 27.922 27.740 0.257 0.000 1.893 6 C HN 0.660 nan 8.230 nan 0.000 0.426 7 P HA 0.688 nan 4.420 nan 0.000 0.282 7 P C -0.148 177.133 177.300 -0.031 0.000 1.259 7 P CA 0.428 63.570 63.100 0.070 0.000 0.826 7 P CB 2.094 33.780 31.700 -0.023 0.000 1.064 8 G N -0.483 108.157 108.800 -0.267 0.000 2.328 8 G HA2 0.308 4.269 3.960 0.001 0.000 0.295 8 G HA3 0.308 4.269 3.960 0.001 0.000 0.295 8 G C 0.339 174.793 174.900 -0.744 0.000 1.413 8 G CA 0.024 44.591 45.100 -0.887 0.000 0.817 8 G HN 0.391 nan 8.290 nan 0.000 0.546 9 S N -1.100 114.206 115.700 -0.656 0.000 2.458 9 S HA 0.210 4.681 4.470 0.001 0.000 0.223 9 S C 0.941 175.436 174.600 -0.175 0.000 1.019 9 S CA 0.933 58.956 58.200 -0.296 0.000 0.937 9 S CB -0.349 62.761 63.200 -0.149 0.000 0.788 9 S HN 1.477 nan 8.310 nan 0.000 0.511 10 F N 1.963 121.860 119.950 -0.089 0.000 2.738 10 F HA -0.132 4.396 4.527 0.001 0.000 0.232 10 F C 0.071 175.879 175.800 0.014 0.000 1.025 10 F CA 0.486 58.428 58.000 -0.096 0.000 0.895 10 F CB -2.187 36.737 39.000 -0.126 0.000 0.839 10 F HN 0.343 nan 8.300 nan 0.000 0.850 11 D N 1.493 122.003 120.400 0.184 0.000 2.517 11 D HA 0.326 4.966 4.640 0.001 0.000 0.301 11 D C -2.545 173.936 176.300 0.302 0.000 1.202 11 D CA -1.770 52.379 54.000 0.248 0.000 0.910 11 D CB 1.115 42.030 40.800 0.191 0.000 1.021 11 D HN 0.084 nan 8.370 nan 0.000 0.499 12 P HA 0.209 nan 4.420 nan 0.000 0.285 12 P C -0.120 177.304 177.300 0.208 0.000 1.285 12 P CA -0.780 62.391 63.100 0.118 0.000 0.854 12 P CB 1.560 33.213 31.700 -0.079 0.000 1.180 13 V N 1.123 121.150 119.914 0.188 0.000 2.788 13 V HA 0.136 4.256 4.120 0.001 0.000 0.307 13 V C 0.468 176.695 176.094 0.223 0.000 1.069 13 V CA 1.142 63.633 62.300 0.317 0.000 1.173 13 V CB 0.058 31.949 31.823 0.114 0.000 0.925 13 V HN 0.960 nan 8.190 nan 0.000 0.492 14 T N 4.125 118.845 114.554 0.278 0.000 2.927 14 T HA 0.460 4.810 4.350 0.001 0.000 0.286 14 T C 0.925 175.490 174.700 -0.224 0.000 1.040 14 T CA -0.686 61.369 62.100 -0.075 0.000 1.010 14 T CB 1.296 70.025 68.868 -0.233 0.000 1.177 14 T HN 0.438 nan 8.240 nan 0.000 0.546 15 L N 0.540 121.536 121.223 -0.379 0.000 2.362 15 L HA 0.149 4.489 4.340 0.001 0.000 0.219 15 L C 2.787 179.289 176.870 -0.614 0.000 1.134 15 L CA 1.166 55.616 54.840 -0.650 0.000 0.807 15 L CB -0.832 40.505 42.059 -1.202 0.000 0.927 15 L HN 1.020 nan 8.230 nan 0.000 0.447 16 G N -0.780 107.759 108.800 -0.436 0.000 2.402 16 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 16 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 16 G C 1.198 175.914 174.900 -0.307 0.000 1.162 16 G CA 0.634 45.559 45.100 -0.292 0.000 0.777 16 G HN 0.436 nan 8.290 nan 0.000 0.539 17 H N -0.417 118.479 119.070 -0.290 0.000 2.321 17 H HA -0.027 4.530 4.556 0.001 0.000 0.300 17 H C 2.756 177.448 175.328 -1.062 0.000 1.087 17 H CA 0.953 56.672 56.048 -0.548 0.000 1.319 17 H CB 0.043 29.568 29.762 -0.395 0.000 1.379 17 H HN 0.204 nan 8.280 nan 0.000 0.501 18 V N 0.888 120.446 119.914 -0.593 0.000 2.407 18 V HA -0.258 3.862 4.120 0.001 0.000 0.248 18 V C 2.022 178.013 176.094 -0.173 0.000 1.055 18 V CA 2.080 64.157 62.300 -0.372 0.000 1.049 18 V CB -0.422 31.337 31.823 -0.107 0.000 0.662 18 V HN 0.477 nan 8.190 nan 0.000 0.455 19 D N 0.115 120.420 120.400 -0.158 0.000 2.123 19 D HA -0.190 4.450 4.640 0.001 0.000 0.196 19 D C 1.912 178.218 176.300 0.009 0.000 0.992 19 D CA 1.453 55.446 54.000 -0.012 0.000 0.833 19 D CB -0.064 40.767 40.800 0.052 0.000 0.954 19 D HN 0.280 nan 8.370 nan 0.000 0.455 20 I N -0.008 120.526 120.570 -0.059 0.000 2.252 20 I HA -0.178 3.992 4.170 0.001 0.000 0.245 20 I C 2.257 178.461 176.117 0.146 0.000 1.102 20 I CA 0.887 62.207 61.300 0.035 0.000 1.385 20 I CB -1.428 36.598 38.000 0.043 0.000 1.064 20 I HN 0.171 nan 8.210 nan 0.000 0.414 21 F N 1.467 121.449 119.950 0.053 0.000 2.126 21 F HA -0.234 4.293 4.527 0.001 0.000 0.299 21 F C 2.559 178.357 175.800 -0.002 0.000 1.096 21 F CA 0.833 58.831 58.000 -0.002 0.000 1.255 21 F CB -0.369 38.595 39.000 -0.060 0.000 0.997 21 F HN 0.179 nan 8.300 nan 0.000 0.479 22 E N 0.177 120.499 120.200 0.202 0.000 2.077 22 E HA -0.179 4.172 4.350 0.001 0.000 0.193 22 E C 2.296 178.965 176.600 0.115 0.000 0.989 22 E CA 0.733 57.210 56.400 0.128 0.000 0.800 22 E CB -0.061 29.724 29.700 0.141 0.000 0.746 22 E HN 0.259 nan 8.360 nan 0.000 0.452 23 R N 0.537 121.111 120.500 0.124 0.000 2.081 23 R HA -0.058 4.282 4.340 0.001 0.000 0.235 23 R C 2.230 178.622 176.300 0.153 0.000 1.131 23 R CA 1.281 57.452 56.100 0.118 0.000 0.960 23 R CB -1.032 29.339 30.300 0.118 0.000 0.856 23 R HN 0.168 nan 8.270 nan 0.000 0.436 24 A N 1.480 124.412 122.820 0.186 0.000 1.902 24 A HA -0.026 4.295 4.320 0.001 0.000 0.217 24 A C 2.406 180.137 177.584 0.245 0.000 1.181 24 A CA 1.845 54.031 52.037 0.248 0.000 0.623 24 A CB -0.619 18.456 19.000 0.125 0.000 0.818 24 A HN 0.348 nan 8.150 nan 0.000 0.443 25 A N -0.376 122.526 122.820 0.136 0.000 2.015 25 A HA 0.232 4.553 4.320 0.001 0.000 0.219 25 A C 2.356 179.984 177.584 0.074 0.000 1.163 25 A CA 1.762 53.848 52.037 0.082 0.000 0.646 25 A CB -0.736 18.275 19.000 0.018 0.000 0.806 25 A HN 1.020 nan 8.150 nan 0.000 0.448 26 A N -1.655 121.208 122.820 0.073 0.000 2.066 26 A HA -0.024 4.297 4.320 0.001 0.000 0.218 26 A C 1.930 179.514 177.584 -0.001 0.000 1.157 26 A CA 1.315 53.374 52.037 0.035 0.000 0.670 26 A CB -0.089 18.932 19.000 0.035 0.000 0.804 26 A HN 0.448 nan 8.150 nan 0.000 0.453 27 Q N -2.067 117.736 119.800 0.006 0.000 2.214 27 Q HA 0.334 4.674 4.340 0.001 0.000 0.229 27 Q C -0.969 174.765 176.000 -0.443 0.000 0.835 27 Q CA 0.215 55.900 55.803 -0.197 0.000 0.953 27 Q CB 0.632 29.223 28.738 -0.245 0.000 1.131 27 Q HN 0.586 nan 8.270 nan 0.000 0.501 28 F N 0.250 120.163 119.950 -0.062 0.000 2.563 28 F HA 0.307 4.835 4.527 0.001 0.000 0.316 28 F C 1.154 176.928 175.800 -0.044 0.000 1.076 28 F CA -0.945 57.017 58.000 -0.063 0.000 0.921 28 F CB 1.569 40.527 39.000 -0.070 0.000 1.209 28 F HN -0.254 nan 8.300 nan 0.000 0.462 29 D N 0.812 121.294 120.400 0.136 0.000 2.117 29 D HA -0.092 4.548 4.640 0.001 0.000 0.197 29 D C -0.064 176.274 176.300 0.063 0.000 0.987 29 D CA 1.611 55.652 54.000 0.069 0.000 0.829 29 D CB 0.252 41.083 40.800 0.051 0.000 0.961 29 D HN 0.601 nan 8.370 nan 0.000 0.460 30 E N -0.620 119.628 120.200 0.079 0.000 2.293 30 E HA 0.505 4.855 4.350 0.001 0.000 0.270 30 E C -1.201 175.402 176.600 0.005 0.000 0.879 30 E CA -0.610 55.806 56.400 0.027 0.000 0.756 30 E CB 3.378 33.080 29.700 0.004 0.000 1.208 30 E HN -0.274 nan 8.360 nan 0.000 0.428 31 V N 2.307 122.199 119.914 -0.037 0.000 2.604 31 V HA 0.421 4.541 4.120 0.001 0.000 0.305 31 V C -0.746 175.286 176.094 -0.103 0.000 1.043 31 V CA -0.826 61.423 62.300 -0.086 0.000 0.888 31 V CB 1.970 33.741 31.823 -0.087 0.000 0.995 31 V HN 0.421 nan 8.190 nan 0.000 0.429 32 V N 4.877 124.739 119.914 -0.087 0.000 2.409 32 V HA 0.397 4.518 4.120 0.001 0.000 0.291 32 V C -0.144 175.883 176.094 -0.112 0.000 1.020 32 V CA -0.708 61.561 62.300 -0.053 0.000 0.848 32 V CB 1.861 33.743 31.823 0.097 0.000 0.990 32 V HN 0.607 nan 8.190 nan 0.000 0.430 33 V N 4.492 124.246 119.914 -0.267 0.000 2.455 33 V HA 0.591 4.712 4.120 0.001 0.000 0.273 33 V C 0.684 176.631 176.094 -0.245 0.000 1.045 33 V CA -0.103 61.970 62.300 -0.378 0.000 0.976 33 V CB 1.224 32.562 31.823 -0.808 0.000 0.993 33 V HN 0.979 nan 8.190 nan 0.000 0.475 34 A N 7.077 129.781 122.820 -0.194 0.000 2.271 34 A HA 0.769 5.090 4.320 0.001 0.000 0.317 34 A C -0.453 177.025 177.584 -0.176 0.000 1.245 34 A CA -0.535 51.236 52.037 -0.442 0.000 0.857 34 A CB 0.403 18.852 19.000 -0.919 0.000 1.175 34 A HN 0.785 nan 8.150 nan 0.000 0.512 35 I N 3.284 123.741 120.570 -0.187 0.000 2.304 35 I HA 0.265 4.436 4.170 0.001 0.000 0.291 35 I C -1.071 174.951 176.117 -0.158 0.000 1.018 35 I CA -0.301 60.983 61.300 -0.027 0.000 1.260 35 I CB 1.157 39.167 38.000 0.017 0.000 1.390 35 I HN 0.461 nan 8.210 nan 0.000 0.475 36 L N 7.837 128.981 121.223 -0.132 0.000 2.342 36 L HA 0.375 4.716 4.340 0.001 0.000 0.276 36 L C -0.033 176.789 176.870 -0.080 0.000 0.997 36 L CA -0.682 54.075 54.840 -0.138 0.000 0.838 36 L CB 1.693 43.669 42.059 -0.137 0.000 1.224 36 L HN 0.387 nan 8.230 nan 0.000 0.416 37 V N -0.013 119.872 119.914 -0.048 0.000 2.546 37 V HA 0.429 4.550 4.120 0.001 0.000 0.284 37 V C 0.243 176.338 176.094 0.001 0.000 1.050 37 V CA -0.520 61.774 62.300 -0.011 0.000 0.981 37 V CB 1.390 33.221 31.823 0.014 0.000 0.990 37 V HN 0.786 nan 8.190 nan 0.000 0.474 38 N N 6.407 125.109 118.700 0.004 0.000 2.411 38 N HA 0.313 5.054 4.740 0.001 0.000 0.259 38 N C -1.341 174.180 175.510 0.018 0.000 1.103 38 N CA -1.658 51.398 53.050 0.010 0.000 0.954 38 N CB 1.767 40.258 38.487 0.006 0.000 1.085 38 N HN 0.637 nan 8.380 nan 0.000 0.485 39 P HA -0.002 nan 4.420 nan 0.000 0.234 39 P C 0.135 177.446 177.300 0.018 0.000 1.167 39 P CA 0.570 63.685 63.100 0.025 0.000 0.763 39 P CB 0.395 32.113 31.700 0.030 0.000 0.835 40 A N -0.756 122.073 122.820 0.014 0.000 2.564 40 A HA 0.266 4.587 4.320 0.001 0.000 0.279 40 A C 0.547 178.134 177.584 0.006 0.000 1.232 40 A CA -0.128 51.915 52.037 0.009 0.000 0.950 40 A CB 0.102 19.107 19.000 0.008 0.000 1.138 40 A HN -0.017 nan 8.150 nan 0.000 0.526 41 K N 0.945 121.350 120.400 0.007 0.000 2.656 41 K HA 0.256 4.577 4.320 0.001 0.000 0.241 41 K C -1.080 175.525 176.600 0.008 0.000 0.967 41 K CA -0.236 56.054 56.287 0.005 0.000 0.946 41 K CB 1.408 33.910 32.500 0.005 0.000 1.164 41 K HN 0.143 nan 8.250 nan 0.000 0.459 42 T N 1.819 116.375 114.554 0.003 0.000 2.792 42 T HA 0.050 4.401 4.350 0.001 0.000 0.286 42 T C 0.700 175.399 174.700 -0.002 0.000 0.970 42 T CA 0.257 62.357 62.100 0.001 0.000 1.187 42 T CB 0.549 69.413 68.868 -0.007 0.000 0.915 42 T HN 0.677 nan 8.240 nan 0.000 0.529 43 G N 2.210 111.013 108.800 0.006 0.000 2.531 43 G HA2 0.463 4.423 3.960 0.001 0.000 0.281 43 G HA3 0.463 4.423 3.960 0.001 0.000 0.281 43 G C 0.964 175.842 174.900 -0.038 0.000 1.382 43 G CA -0.616 44.489 45.100 0.009 0.000 1.045 43 G HN 0.710 nan 8.290 nan 0.000 0.533 44 M N -1.420 118.136 119.600 -0.073 0.000 2.299 44 M HA 0.357 4.838 4.480 0.001 0.000 0.264 44 M C -0.221 175.833 176.300 -0.409 0.000 1.095 44 M CA 0.749 55.875 55.300 -0.290 0.000 1.165 44 M CB 0.190 32.528 32.600 -0.437 0.000 1.349 44 M HN 0.252 nan 8.290 nan 0.000 0.446 45 F N 1.890 121.857 119.950 0.027 0.000 2.443 45 F HA 0.268 4.795 4.527 0.001 0.000 0.335 45 F C 0.224 176.040 175.800 0.026 0.000 1.104 45 F CA -1.573 56.444 58.000 0.028 0.000 1.013 45 F CB 0.643 39.664 39.000 0.035 0.000 1.136 45 F HN 0.229 nan 8.300 nan 0.000 0.470 46 D N 1.767 122.286 120.400 0.199 0.000 2.371 46 D HA 0.025 4.666 4.640 0.001 0.000 0.242 46 D C 1.179 177.552 176.300 0.122 0.000 1.218 46 D CA -0.494 53.580 54.000 0.124 0.000 0.945 46 D CB 0.582 41.432 40.800 0.084 0.000 1.137 46 D HN 0.434 nan 8.370 nan 0.000 0.464 47 L N 0.375 121.648 121.223 0.083 0.000 2.013 47 L HA -0.195 4.145 4.340 0.001 0.000 0.212 47 L C 1.372 178.271 176.870 0.049 0.000 1.073 47 L CA 2.058 56.935 54.840 0.061 0.000 0.753 47 L CB -0.924 41.165 42.059 0.051 0.000 0.890 47 L HN 0.399 nan 8.230 nan 0.000 0.432 48 D N -0.270 120.159 120.400 0.050 0.000 2.123 48 D HA -0.207 4.433 4.640 0.001 0.000 0.196 48 D C 2.081 178.398 176.300 0.028 0.000 0.992 48 D CA 1.723 55.744 54.000 0.035 0.000 0.833 48 D CB -0.075 40.747 40.800 0.037 0.000 0.954 48 D HN 0.588 nan 8.370 nan 0.000 0.455 49 E N 0.428 120.662 120.200 0.057 0.000 2.072 49 E HA -0.108 4.242 4.350 0.001 0.000 0.191 49 E C 2.274 178.853 176.600 -0.035 0.000 0.985 49 E CA 0.548 56.970 56.400 0.037 0.000 0.801 49 E CB 0.030 29.821 29.700 0.152 0.000 0.750 49 E HN 0.236 nan 8.360 nan 0.000 0.452 50 R N 0.507 121.014 120.500 0.012 0.000 2.081 50 R HA -0.119 4.222 4.340 0.001 0.000 0.235 50 R C 2.438 178.713 176.300 -0.041 0.000 1.131 50 R CA 1.206 57.300 56.100 -0.009 0.000 0.960 50 R CB -0.392 29.951 30.300 0.072 0.000 0.856 50 R HN 0.199 nan 8.270 nan 0.000 0.436 51 I N 0.692 121.242 120.570 -0.033 0.000 2.179 51 I HA -0.274 3.896 4.170 0.001 0.000 0.242 51 I C 2.675 178.747 176.117 -0.075 0.000 1.088 51 I CA 1.362 62.625 61.300 -0.062 0.000 1.357 51 I CB -0.477 37.496 38.000 -0.044 0.000 1.051 51 I HN 0.195 nan 8.210 nan 0.000 0.409 52 A N 0.643 123.429 122.820 -0.058 0.000 1.902 52 A HA -0.222 4.098 4.320 0.001 0.000 0.217 52 A C 2.376 179.913 177.584 -0.078 0.000 1.181 52 A CA 1.695 53.697 52.037 -0.058 0.000 0.623 52 A CB -0.602 18.374 19.000 -0.040 0.000 0.818 52 A HN 0.348 nan 8.150 nan 0.000 0.443 53 M N -0.787 118.749 119.600 -0.106 0.000 2.117 53 M HA -0.135 4.346 4.480 0.001 0.000 0.262 53 M C 2.119 178.362 176.300 -0.094 0.000 1.065 53 M CA 1.404 56.631 55.300 -0.122 0.000 1.114 53 M CB -0.471 32.010 32.600 -0.198 0.000 1.361 53 M HN 0.269 nan 8.290 nan 0.000 0.408 54 V N 0.586 120.432 119.914 -0.114 0.000 2.295 54 V HA -0.271 3.850 4.120 0.001 0.000 0.246 54 V C 2.234 178.254 176.094 -0.123 0.000 1.049 54 V CA 1.790 64.006 62.300 -0.139 0.000 1.024 54 V CB -0.703 30.949 31.823 -0.285 0.000 0.648 54 V HN 0.441 nan 8.190 nan 0.000 0.447 55 K N -0.031 120.297 120.400 -0.120 0.000 2.026 55 K HA -0.213 4.107 4.320 0.001 0.000 0.208 55 K C 2.112 178.679 176.600 -0.056 0.000 1.048 55 K CA 1.846 58.074 56.287 -0.097 0.000 0.929 55 K CB -0.245 32.206 32.500 -0.081 0.000 0.713 55 K HN 0.550 nan 8.250 nan 0.000 0.439 56 E N 0.251 120.424 120.200 -0.045 0.000 2.265 56 E HA -0.088 4.262 4.350 0.001 0.000 0.196 56 E C 1.417 178.018 176.600 0.001 0.000 0.996 56 E CA 0.829 57.215 56.400 -0.023 0.000 0.832 56 E CB 0.141 29.822 29.700 -0.031 0.000 0.756 56 E HN 0.126 nan 8.360 nan 0.000 0.491 57 S N -0.273 115.431 115.700 0.006 0.000 2.556 57 S HA -0.011 4.459 4.470 0.001 0.000 0.216 57 S C 1.269 175.964 174.600 0.157 0.000 0.970 57 S CA 0.664 58.896 58.200 0.053 0.000 0.912 57 S CB 0.524 63.744 63.200 0.034 0.000 0.790 57 S HN 0.330 nan 8.310 nan 0.000 0.504 58 T N -1.344 113.266 114.554 0.094 0.000 3.231 58 T HA 0.071 4.422 4.350 0.001 0.000 0.292 58 T C 1.506 176.189 174.700 -0.028 0.000 1.001 58 T CA 0.314 62.429 62.100 0.024 0.000 0.920 58 T CB -0.175 68.630 68.868 -0.105 0.000 1.140 58 T HN 0.278 nan 8.240 nan 0.000 0.525 59 T N 0.574 115.182 114.554 0.090 0.000 2.929 59 T HA -0.219 4.132 4.350 0.001 0.000 0.271 59 T C 1.787 176.530 174.700 0.071 0.000 1.085 59 T CA 1.340 63.471 62.100 0.052 0.000 1.125 59 T CB -0.874 68.027 68.868 0.054 0.000 0.874 59 T HN 0.737 nan 8.240 nan 0.000 0.494 60 H N 0.741 119.807 119.070 -0.007 0.000 2.547 60 H HA 0.298 4.855 4.556 0.001 0.000 0.266 60 H C 0.402 175.733 175.328 0.005 0.000 0.988 60 H CA -0.296 55.753 56.048 0.001 0.000 1.147 60 H CB -0.524 29.242 29.762 0.008 0.000 1.365 60 H HN 0.385 nan 8.280 nan 0.000 0.589 61 L N 3.661 124.686 121.223 -0.330 0.000 2.335 61 L HA 0.237 4.578 4.340 0.001 0.000 0.268 61 L C -1.472 175.317 176.870 -0.134 0.000 1.037 61 L CA -1.799 52.886 54.840 -0.260 0.000 0.895 61 L CB 1.879 43.735 42.059 -0.338 0.000 1.266 61 L HN -0.036 nan 8.230 nan 0.000 0.439 62 P HA -0.122 nan 4.420 nan 0.000 0.223 62 P C 0.470 177.739 177.300 -0.051 0.000 1.151 62 P CA 1.057 64.127 63.100 -0.050 0.000 0.787 62 P CB 0.143 31.827 31.700 -0.027 0.000 0.788 63 N N -0.226 118.443 118.700 -0.052 0.000 2.279 63 N HA 0.083 4.823 4.740 0.001 0.000 0.226 63 N C -0.013 175.461 175.510 -0.060 0.000 1.126 63 N CA -0.295 52.730 53.050 -0.041 0.000 0.846 63 N CB -0.364 38.113 38.487 -0.018 0.000 1.050 63 N HN 0.230 nan 8.380 nan 0.000 0.502 64 L N 0.882 122.048 121.223 -0.095 0.000 2.346 64 L HA 0.558 4.899 4.340 0.001 0.000 0.276 64 L C -0.504 176.283 176.870 -0.138 0.000 1.006 64 L CA -0.889 53.868 54.840 -0.138 0.000 0.817 64 L CB 1.442 43.382 42.059 -0.199 0.000 1.272 64 L HN 0.182 nan 8.230 nan 0.000 0.421 65 R N 3.229 123.645 120.500 -0.140 0.000 2.888 65 R HA 0.844 5.185 4.340 0.001 0.000 0.266 65 R C -1.945 174.259 176.300 -0.160 0.000 1.020 65 R CA -0.944 55.081 56.100 -0.124 0.000 0.963 65 R CB 1.852 32.110 30.300 -0.070 0.000 1.197 65 R HN 0.361 nan 8.270 nan 0.000 0.481 66 V N 1.174 121.004 119.914 -0.139 0.000 2.540 66 V HA 0.435 4.556 4.120 0.001 0.000 0.302 66 V C -0.505 175.539 176.094 -0.084 0.000 1.035 66 V CA -0.695 61.506 62.300 -0.165 0.000 0.873 66 V CB 1.475 33.177 31.823 -0.202 0.000 0.992 66 V HN 0.742 nan 8.190 nan 0.000 0.428 67 Q N 1.953 121.709 119.800 -0.074 0.000 2.495 67 Q HA 0.684 5.024 4.340 0.001 0.000 0.287 67 Q C -1.539 174.376 176.000 -0.141 0.000 1.078 67 Q CA -0.903 54.895 55.803 -0.009 0.000 0.793 67 Q CB 3.105 31.980 28.738 0.229 0.000 1.459 67 Q HN 0.546 nan 8.270 nan 0.000 0.422 68 V N 0.631 120.476 119.914 -0.115 0.000 2.509 68 V HA 0.624 4.744 4.120 0.001 0.000 0.284 68 V C 0.291 176.156 176.094 -0.382 0.000 1.047 68 V CA -0.439 61.698 62.300 -0.271 0.000 0.952 68 V CB 1.263 32.933 31.823 -0.255 0.000 0.988 68 V HN 0.828 nan 8.190 nan 0.000 0.469 69 G N 1.471 109.947 108.800 -0.541 0.000 2.388 69 G HA2 0.526 4.487 3.960 0.001 0.000 0.330 69 G HA3 0.526 4.487 3.960 0.001 0.000 0.330 69 G C 0.009 174.693 174.900 -0.360 0.000 1.142 69 G CA -0.273 44.588 45.100 -0.399 0.000 0.908 69 G HN 0.783 nan 8.290 nan 0.000 0.473 70 H N 1.010 120.113 119.070 0.055 0.000 3.046 70 H HA 0.241 4.798 4.556 0.001 0.000 0.262 70 H C 1.368 176.719 175.328 0.038 0.000 1.044 70 H CA 0.741 56.812 56.048 0.040 0.000 1.209 70 H CB 1.648 31.440 29.762 0.050 0.000 1.507 70 H HN 0.647 nan 8.280 nan 0.000 0.507 71 G N 0.117 109.002 108.800 0.143 0.000 3.354 71 G HA2 0.325 4.286 3.960 0.001 0.000 0.174 71 G HA3 0.325 4.286 3.960 0.001 0.000 0.174 71 G C -0.713 174.231 174.900 0.073 0.000 1.140 71 G CA -0.629 44.532 45.100 0.100 0.000 0.897 71 G HN 0.031 nan 8.290 nan 0.000 0.685 72 L N 1.475 122.742 121.223 0.073 0.000 2.453 72 L HA 0.160 4.501 4.340 0.001 0.000 0.272 72 L C 1.990 178.907 176.870 0.079 0.000 1.182 72 L CA -0.316 54.560 54.840 0.061 0.000 0.858 72 L CB 1.703 43.793 42.059 0.052 0.000 1.120 72 L HN 0.241 nan 8.230 nan 0.000 0.474 73 V N 5.131 125.079 119.914 0.056 0.000 2.392 73 V HA -0.219 3.901 4.120 0.001 0.000 0.249 73 V C 2.087 178.250 176.094 0.115 0.000 1.059 73 V CA 2.374 64.719 62.300 0.074 0.000 1.051 73 V CB 0.230 32.068 31.823 0.024 0.000 0.658 73 V HN 0.770 nan 8.190 nan 0.000 0.455 74 V N -2.088 117.868 119.914 0.069 0.000 2.515 74 V HA -0.149 3.972 4.120 0.001 0.000 0.250 74 V C 2.221 178.347 176.094 0.053 0.000 1.058 74 V CA 2.205 64.537 62.300 0.053 0.000 1.064 74 V CB -1.085 30.752 31.823 0.023 0.000 0.675 74 V HN 0.484 nan 8.190 nan 0.000 0.461 75 D N 0.128 120.569 120.400 0.068 0.000 2.117 75 D HA -0.107 4.534 4.640 0.001 0.000 0.198 75 D C 1.778 178.113 176.300 0.058 0.000 0.982 75 D CA 1.605 55.636 54.000 0.053 0.000 0.828 75 D CB -0.338 40.500 40.800 0.063 0.000 0.967 75 D HN 0.566 nan 8.370 nan 0.000 0.464 76 F N 1.349 121.296 119.950 -0.006 0.000 2.102 76 F HA -0.214 4.314 4.527 0.001 0.000 0.298 76 F C 2.179 177.966 175.800 -0.021 0.000 1.105 76 F CA 1.052 59.044 58.000 -0.013 0.000 1.239 76 F CB -0.264 38.723 39.000 -0.022 0.000 0.991 76 F HN -0.219 nan 8.300 nan 0.000 0.474 77 V N 0.999 120.974 119.914 0.102 0.000 2.287 77 V HA -0.331 3.789 4.120 0.001 0.000 0.248 77 V C 2.483 178.510 176.094 -0.113 0.000 1.053 77 V CA 2.417 64.720 62.300 0.005 0.000 1.027 77 V CB -0.735 31.125 31.823 0.061 0.000 0.646 77 V HN 0.295 nan 8.190 nan 0.000 0.447 78 R N 0.539 120.990 120.500 -0.081 0.000 2.115 78 R HA -0.106 4.235 4.340 0.001 0.000 0.230 78 R C 2.570 178.791 176.300 -0.132 0.000 1.111 78 R CA 1.413 57.463 56.100 -0.084 0.000 0.976 78 R CB -0.461 29.809 30.300 -0.049 0.000 0.870 78 R HN 0.701 nan 8.270 nan 0.000 0.445 79 S N -0.154 115.430 115.700 -0.193 0.000 2.419 79 S HA -0.137 4.334 4.470 0.001 0.000 0.233 79 S C 1.840 176.275 174.600 -0.274 0.000 1.016 79 S CA 0.992 59.056 58.200 -0.226 0.000 0.974 79 S CB -0.302 62.742 63.200 -0.260 0.000 0.786 79 S HN 0.370 nan 8.310 nan 0.000 0.492 80 C N 1.518 120.608 119.300 -0.350 0.000 2.576 80 C HA 0.548 5.009 4.460 0.001 0.000 0.267 80 C C 1.952 176.851 174.990 -0.151 0.000 1.364 80 C CA -0.300 58.552 59.018 -0.277 0.000 1.723 80 C CB -1.580 25.972 27.740 -0.313 0.000 1.778 80 C HN 0.873 nan 8.230 nan 0.000 0.572 81 G N 0.924 109.649 108.800 -0.124 0.000 2.198 81 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 81 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 81 G C -0.156 174.710 174.900 -0.057 0.000 1.025 81 G CA 0.452 45.506 45.100 -0.077 0.000 0.769 81 G HN 0.535 nan 8.290 nan 0.000 0.507 82 M N -1.061 118.501 119.600 -0.064 0.000 2.777 82 M HA 0.664 5.145 4.480 0.001 0.000 0.307 82 M C 1.078 177.367 176.300 -0.018 0.000 1.228 82 M CA -0.017 55.262 55.300 -0.035 0.000 0.871 82 M CB 2.201 34.772 32.600 -0.049 0.000 1.721 82 M HN 0.383 nan 8.290 nan 0.000 0.487 83 T N -2.587 111.974 114.554 0.011 0.000 3.475 83 T HA 0.669 5.020 4.350 0.001 0.000 0.310 83 T C -0.448 174.289 174.700 0.061 0.000 0.963 83 T CA -0.462 61.654 62.100 0.028 0.000 0.985 83 T CB 0.096 68.986 68.868 0.037 0.000 1.198 83 T HN 0.681 nan 8.240 nan 0.000 0.508 84 A N 1.142 123.990 122.820 0.047 0.000 2.414 84 A HA 0.866 5.187 4.320 0.001 0.000 0.306 84 A C -1.006 176.571 177.584 -0.012 0.000 1.054 84 A CA -0.860 51.230 52.037 0.087 0.000 0.724 84 A CB 1.297 20.378 19.000 0.134 0.000 1.267 84 A HN 0.502 nan 8.150 nan 0.000 0.418 85 I N 1.664 122.247 120.570 0.022 0.000 2.530 85 I HA 0.491 4.662 4.170 0.001 0.000 0.297 85 I C -0.879 175.229 176.117 -0.015 0.000 1.011 85 I CA -0.987 60.296 61.300 -0.028 0.000 1.107 85 I CB 2.240 40.213 38.000 -0.045 0.000 1.285 85 I HN 0.334 nan 8.210 nan 0.000 0.436 86 V N 6.191 126.083 119.914 -0.037 0.000 2.448 86 V HA 0.488 4.609 4.120 0.001 0.000 0.295 86 V C -0.374 175.752 176.094 0.054 0.000 1.025 86 V CA -0.735 61.574 62.300 0.015 0.000 0.859 86 V CB 1.713 33.540 31.823 0.007 0.000 0.988 86 V HN 0.541 nan 8.190 nan 0.000 0.431 87 K N 2.979 123.401 120.400 0.037 0.000 2.378 87 K HA 0.613 4.934 4.320 0.001 0.000 0.252 87 K C 0.133 176.893 176.600 0.267 0.000 0.931 87 K CA -0.379 56.001 56.287 0.155 0.000 0.794 87 K CB 2.377 34.983 32.500 0.176 0.000 1.181 87 K HN 0.808 nan 8.250 nan 0.000 0.425 88 G N 1.926 110.872 108.800 0.244 0.000 2.448 88 G HA2 0.551 4.512 3.960 0.001 0.000 0.285 88 G HA3 0.551 4.512 3.960 0.001 0.000 0.285 88 G C -0.484 174.533 174.900 0.196 0.000 1.176 88 G CA -0.583 44.637 45.100 0.200 0.000 0.852 88 G HN 0.363 nan 8.290 nan 0.000 0.530 89 L N 0.944 122.236 121.223 0.116 0.000 2.329 89 L HA 0.743 5.084 4.340 0.001 0.000 0.279 89 L C 0.451 177.321 176.870 -0.000 0.000 1.014 89 L CA -0.943 53.908 54.840 0.020 0.000 0.814 89 L CB 2.031 44.021 42.059 -0.115 0.000 1.257 89 L HN 0.844 nan 8.230 nan 0.000 0.424 90 R N -0.070 120.426 120.500 -0.006 0.000 2.846 90 R HA 0.568 4.909 4.340 0.001 0.000 0.263 90 R C -1.075 175.231 176.300 0.009 0.000 1.080 90 R CA -0.888 55.212 56.100 0.000 0.000 0.961 90 R CB 0.937 31.235 30.300 -0.004 0.000 1.231 90 R HN 0.295 nan 8.270 nan 0.000 0.465 91 T N 0.701 115.278 114.554 0.038 0.000 2.817 91 T HA 0.342 4.693 4.350 0.001 0.000 0.295 91 T C 1.109 175.842 174.700 0.055 0.000 0.958 91 T CA 1.258 63.389 62.100 0.052 0.000 1.157 91 T CB 0.650 69.573 68.868 0.092 0.000 0.898 91 T HN 0.914 nan 8.240 nan 0.000 0.536 92 G N 3.281 112.107 108.800 0.043 0.000 2.195 92 G HA2 -0.252 3.709 3.960 0.001 0.000 0.224 92 G HA3 -0.252 3.709 3.960 0.001 0.000 0.224 92 G C 0.389 175.322 174.900 0.055 0.000 0.990 92 G CA -0.163 44.966 45.100 0.048 0.000 0.639 92 G HN 0.789 nan 8.290 nan 0.000 0.514 93 T N 1.710 116.297 114.554 0.055 0.000 2.934 93 T HA 0.318 4.669 4.350 0.001 0.000 0.306 93 T C 0.220 174.989 174.700 0.115 0.000 1.042 93 T CA 0.849 63.001 62.100 0.086 0.000 1.145 93 T CB 1.100 70.013 68.868 0.074 0.000 0.982 93 T HN 0.275 nan 8.240 nan 0.000 0.544 94 D N 2.603 123.085 120.400 0.137 0.000 2.508 94 D HA 0.048 4.688 4.640 0.001 0.000 0.224 94 D C 0.593 177.010 176.300 0.195 0.000 1.171 94 D CA -0.584 53.505 54.000 0.148 0.000 1.006 94 D CB -0.308 40.575 40.800 0.139 0.000 1.073 94 D HN 0.417 nan 8.370 nan 0.000 0.513 95 F N 2.792 122.732 119.950 -0.016 0.000 2.234 95 F HA -0.087 4.441 4.527 0.001 0.000 0.299 95 F C 1.816 177.564 175.800 -0.087 0.000 1.087 95 F CA 1.007 58.946 58.000 -0.101 0.000 1.340 95 F CB 0.304 39.217 39.000 -0.145 0.000 1.031 95 F HN 0.281 nan 8.300 nan 0.000 0.500 96 E N -0.831 119.317 120.200 -0.086 0.000 2.110 96 E HA -0.262 4.089 4.350 0.001 0.000 0.193 96 E C 2.078 178.629 176.600 -0.082 0.000 0.988 96 E CA 1.230 57.535 56.400 -0.159 0.000 0.804 96 E CB -0.987 28.689 29.700 -0.041 0.000 0.745 96 E HN 0.535 nan 8.360 nan 0.000 0.458 97 Y N 2.216 122.457 120.300 -0.099 0.000 2.200 97 Y HA -0.125 4.426 4.550 0.001 0.000 0.290 97 Y C 2.084 177.954 175.900 -0.051 0.000 1.137 97 Y CA 1.271 59.337 58.100 -0.058 0.000 1.163 97 Y CB 0.083 38.534 38.460 -0.014 0.000 0.988 97 Y HN -0.054 nan 8.280 nan 0.000 0.518 98 E N 0.284 120.423 120.200 -0.103 0.000 2.085 98 E HA -0.223 4.127 4.350 0.001 0.000 0.194 98 E C 2.343 178.854 176.600 -0.150 0.000 0.994 98 E CA 1.522 57.868 56.400 -0.091 0.000 0.801 98 E CB -0.539 29.213 29.700 0.086 0.000 0.743 98 E HN 0.511 nan 8.360 nan 0.000 0.453 99 L N 0.750 121.715 121.223 -0.430 0.000 2.046 99 L HA -0.217 4.123 4.340 0.001 0.000 0.208 99 L C 2.877 179.632 176.870 -0.192 0.000 1.077 99 L CA 1.227 55.848 54.840 -0.364 0.000 0.747 99 L CB -0.416 41.295 42.059 -0.579 0.000 0.896 99 L HN 0.182 nan 8.230 nan 0.000 0.432 100 Q N 0.015 119.690 119.800 -0.209 0.000 2.050 100 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 100 Q C 2.359 178.248 176.000 -0.184 0.000 0.980 100 Q CA 1.650 57.358 55.803 -0.158 0.000 0.840 100 Q CB -0.014 28.668 28.738 -0.093 0.000 0.898 100 Q HN 0.487 nan 8.270 nan 0.000 0.424 101 M N -0.309 119.101 119.600 -0.317 0.000 2.117 101 M HA -0.167 4.313 4.480 0.001 0.000 0.262 101 M C 2.321 178.558 176.300 -0.106 0.000 1.065 101 M CA 1.405 56.552 55.300 -0.255 0.000 1.114 101 M CB -0.333 32.052 32.600 -0.358 0.000 1.361 101 M HN 0.313 nan 8.290 nan 0.000 0.408 102 A N -0.015 122.779 122.820 -0.044 0.000 1.902 102 A HA -0.184 4.136 4.320 0.001 0.000 0.217 102 A C 2.096 179.666 177.584 -0.023 0.000 1.181 102 A CA 1.346 53.380 52.037 -0.005 0.000 0.623 102 A CB -0.576 18.494 19.000 0.117 0.000 0.818 102 A HN 0.468 nan 8.150 nan 0.000 0.443 103 Q N -1.530 118.252 119.800 -0.030 0.000 2.119 103 Q HA -0.160 4.181 4.340 0.001 0.000 0.201 103 Q C 2.042 178.046 176.000 0.006 0.000 0.972 103 Q CA 1.668 57.459 55.803 -0.020 0.000 0.847 103 Q CB -0.445 28.269 28.738 -0.040 0.000 0.903 103 Q HN 0.693 nan 8.270 nan 0.000 0.433 104 M N 1.415 121.008 119.600 -0.011 0.000 2.117 104 M HA -0.110 4.371 4.480 0.001 0.000 0.262 104 M C 1.307 177.642 176.300 0.057 0.000 1.065 104 M CA 1.454 56.771 55.300 0.027 0.000 1.114 104 M CB -0.285 32.311 32.600 -0.005 0.000 1.361 104 M HN 0.025 nan 8.290 nan 0.000 0.408 105 N N 0.110 118.816 118.700 0.011 0.000 2.188 105 N HA -0.159 4.581 4.740 0.001 0.000 0.184 105 N C 1.676 177.191 175.510 0.008 0.000 1.018 105 N CA 1.214 54.267 53.050 0.005 0.000 0.858 105 N CB -0.400 38.076 38.487 -0.018 0.000 0.989 105 N HN 0.320 nan 8.380 nan 0.000 0.426 106 K N 0.522 120.929 120.400 0.010 0.000 2.057 106 K HA -0.130 4.191 4.320 0.001 0.000 0.206 106 K C 2.039 178.661 176.600 0.035 0.000 1.050 106 K CA 1.240 57.532 56.287 0.009 0.000 0.935 106 K CB -0.507 31.993 32.500 -0.001 0.000 0.715 106 K HN 0.272 nan 8.250 nan 0.000 0.439 107 H N 0.545 119.601 119.070 -0.023 0.000 2.321 107 H HA -0.067 4.490 4.556 0.001 0.000 0.300 107 H C 1.739 177.060 175.328 -0.011 0.000 1.087 107 H CA 2.476 58.515 56.048 -0.016 0.000 1.319 107 H CB -0.170 29.582 29.762 -0.015 0.000 1.379 107 H HN 0.376 nan 8.280 nan 0.000 0.501 108 I N -2.990 117.536 120.570 -0.073 0.000 2.876 108 I HA 0.260 4.431 4.170 0.001 0.000 0.264 108 I C 1.725 177.781 176.117 -0.101 0.000 1.204 108 I CA 1.259 62.483 61.300 -0.125 0.000 1.485 108 I CB 0.177 38.180 38.000 0.004 0.000 1.103 108 I HN 0.312 nan 8.210 nan 0.000 0.446 109 A N 0.500 123.282 122.820 -0.064 0.000 2.701 109 A HA 0.544 4.865 4.320 0.001 0.000 0.241 109 A C 1.525 179.087 177.584 -0.037 0.000 1.231 109 A CA 0.394 52.404 52.037 -0.045 0.000 1.003 109 A CB 0.010 18.998 19.000 -0.021 0.000 1.281 109 A HN 0.716 nan 8.150 nan 0.000 0.600 110 G N -0.484 108.293 108.800 -0.038 0.000 2.153 110 G HA2 -0.187 3.774 3.960 0.001 0.000 0.252 110 G HA3 -0.187 3.774 3.960 0.001 0.000 0.252 110 G C 0.222 175.114 174.900 -0.012 0.000 0.994 110 G CA 0.350 45.436 45.100 -0.024 0.000 0.698 110 G HN 1.000 nan 8.290 nan 0.000 0.521 111 V N 1.498 121.404 119.914 -0.013 0.000 2.530 111 V HA 0.343 4.464 4.120 0.001 0.000 0.282 111 V C 0.259 176.335 176.094 -0.030 0.000 1.048 111 V CA -0.643 61.652 62.300 -0.008 0.000 0.997 111 V CB 1.423 33.243 31.823 -0.005 0.000 0.987 111 V HN 0.276 nan 8.190 nan 0.000 0.477 112 D N 2.830 123.215 120.400 -0.026 0.000 2.264 112 D HA 0.395 5.036 4.640 0.001 0.000 0.249 112 D C -0.014 176.176 176.300 -0.183 0.000 1.070 112 D CA 0.012 53.932 54.000 -0.133 0.000 0.912 112 D CB 1.704 42.422 40.800 -0.137 0.000 1.193 112 D HN 0.492 nan 8.370 nan 0.000 0.427 113 T N 1.753 116.093 114.554 -0.356 0.000 2.792 113 T HA 0.440 4.791 4.350 0.001 0.000 0.280 113 T C -0.453 173.851 174.700 -0.660 0.000 0.990 113 T CA -0.499 61.349 62.100 -0.419 0.000 0.960 113 T CB 0.387 68.973 68.868 -0.470 0.000 0.939 113 T HN 0.069 nan 8.240 nan 0.000 0.439 114 F N 2.665 122.416 119.950 -0.332 0.000 2.444 114 F HA 0.616 5.144 4.527 0.001 0.000 0.342 114 F C -0.347 175.285 175.800 -0.280 0.000 1.121 114 F CA -1.166 56.727 58.000 -0.178 0.000 0.997 114 F CB 0.985 40.006 39.000 0.035 0.000 1.130 114 F HN 0.445 nan 8.300 nan 0.000 0.454 115 F N 2.419 122.528 119.950 0.264 0.000 2.422 115 F HA 0.729 5.257 4.527 0.001 0.000 0.333 115 F C -0.247 175.651 175.800 0.163 0.000 1.095 115 F CA -1.099 57.022 58.000 0.201 0.000 1.038 115 F CB 1.618 40.739 39.000 0.202 0.000 1.156 115 F HN 0.025 nan 8.300 nan 0.000 0.483 116 V N 2.004 122.101 119.914 0.304 0.000 2.760 116 V HA 0.687 4.808 4.120 0.001 0.000 0.309 116 V C -0.418 175.753 176.094 0.128 0.000 1.077 116 V CA -1.342 61.076 62.300 0.197 0.000 0.910 116 V CB 1.779 33.706 31.823 0.173 0.000 1.008 116 V HN 0.920 nan 8.190 nan 0.000 0.424 117 A N 2.208 125.072 122.820 0.075 0.000 2.409 117 A HA 0.554 4.874 4.320 0.001 0.000 0.262 117 A C 0.494 178.103 177.584 0.041 0.000 1.113 117 A CA 0.217 52.273 52.037 0.032 0.000 0.790 117 A CB 0.489 19.491 19.000 0.003 0.000 1.046 117 A HN 0.888 nan 8.150 nan 0.000 0.496 118 T N 1.898 116.471 114.554 0.032 0.000 2.900 118 T HA 0.423 4.773 4.350 0.001 0.000 0.307 118 T C 0.774 175.492 174.700 0.031 0.000 1.065 118 T CA 0.221 62.342 62.100 0.035 0.000 1.105 118 T CB 0.022 68.899 68.868 0.016 0.000 0.979 118 T HN 1.402 nan 8.240 nan 0.000 0.544 119 A N 6.130 128.978 122.820 0.047 0.000 2.540 119 A HA 0.287 4.607 4.320 0.001 0.000 0.239 119 A C -1.145 176.415 177.584 -0.040 0.000 1.061 119 A CA -0.954 51.087 52.037 0.007 0.000 0.758 119 A CB -0.335 18.673 19.000 0.014 0.000 0.991 119 A HN 0.730 nan 8.150 nan 0.000 0.502 120 P HA -0.245 nan 4.420 nan 0.000 0.216 120 P C 1.474 178.740 177.300 -0.057 0.000 1.153 120 P CA 1.945 65.031 63.100 -0.023 0.000 0.858 120 P CB -0.022 31.670 31.700 -0.014 0.000 0.789 121 R N -1.330 119.042 120.500 -0.213 0.000 2.189 121 R HA -0.110 4.231 4.340 0.001 0.000 0.223 121 R C 1.058 177.042 176.300 -0.527 0.000 1.092 121 R CA 1.471 57.363 56.100 -0.347 0.000 0.989 121 R CB -1.200 28.771 30.300 -0.548 0.000 0.876 121 R HN 0.276 nan 8.270 nan 0.000 0.457 122 Y N 1.138 121.311 120.300 -0.211 0.000 2.636 122 Y HA 0.207 4.758 4.550 0.001 0.000 0.260 122 Y C 1.554 177.256 175.900 -0.330 0.000 1.177 122 Y CA -0.341 57.560 58.100 -0.332 0.000 1.209 122 Y CB 0.984 39.313 38.460 -0.218 0.000 1.166 122 Y HN 0.218 nan 8.280 nan 0.000 0.531 123 S N -0.300 115.314 115.700 -0.144 0.000 2.603 123 S HA -0.067 4.404 4.470 0.001 0.000 0.220 123 S C 0.827 175.445 174.600 0.031 0.000 0.967 123 S CA 0.115 58.301 58.200 -0.024 0.000 0.920 123 S CB -0.896 62.339 63.200 0.058 0.000 0.773 123 S HN 0.531 nan 8.310 nan 0.000 0.529 124 F N -0.777 119.182 119.950 0.016 0.000 2.746 124 F HA 0.625 5.152 4.527 0.001 0.000 0.320 124 F C 0.097 175.904 175.800 0.011 0.000 1.097 124 F CA -1.072 56.933 58.000 0.008 0.000 1.195 124 F CB -0.146 38.856 39.000 0.004 0.000 1.056 124 F HN 0.060 nan 8.300 nan 0.000 0.562 125 V N 2.390 122.124 119.914 -0.300 0.000 2.607 125 V HA 0.712 4.833 4.120 0.001 0.000 0.289 125 V C -0.017 176.014 176.094 -0.105 0.000 1.053 125 V CA 0.119 62.321 62.300 -0.164 0.000 0.996 125 V CB 1.447 33.133 31.823 -0.229 0.000 0.995 125 V HN 0.563 nan 8.190 nan 0.000 0.476 126 S N 3.328 119.002 115.700 -0.043 0.000 2.627 126 S HA 0.441 4.911 4.470 0.001 0.000 0.283 126 S C 0.706 175.313 174.600 0.012 0.000 1.127 126 S CA -0.023 58.155 58.200 -0.037 0.000 0.863 126 S CB 1.663 64.871 63.200 0.013 0.000 1.121 126 S HN 0.647 nan 8.310 nan 0.000 0.479 127 S N 1.482 117.220 115.700 0.064 0.000 2.359 127 S HA -0.106 4.365 4.470 0.001 0.000 0.224 127 S C 1.984 176.641 174.600 0.096 0.000 1.035 127 S CA 1.921 60.193 58.200 0.120 0.000 1.018 127 S CB -0.708 62.599 63.200 0.180 0.000 0.876 127 S HN 0.721 nan 8.310 nan 0.000 0.448 128 S N 1.367 117.112 115.700 0.075 0.000 2.356 128 S HA -0.015 4.456 4.470 0.001 0.000 0.223 128 S C 1.817 176.450 174.600 0.056 0.000 1.032 128 S CA 0.944 59.180 58.200 0.060 0.000 1.005 128 S CB -0.429 62.799 63.200 0.046 0.000 0.867 128 S HN 0.286 nan 8.310 nan 0.000 0.449 129 L N 1.665 122.922 121.223 0.056 0.000 2.109 129 L HA 0.125 4.465 4.340 0.001 0.000 0.207 129 L C 2.345 179.253 176.870 0.065 0.000 1.086 129 L CA 1.508 56.384 54.840 0.059 0.000 0.760 129 L CB -1.016 41.085 42.059 0.070 0.000 0.910 129 L HN 0.249 nan 8.230 nan 0.000 0.437 130 A N -0.598 122.261 122.820 0.064 0.000 1.902 130 A HA -0.244 4.076 4.320 0.001 0.000 0.217 130 A C 2.333 179.962 177.584 0.076 0.000 1.181 130 A CA 1.964 54.041 52.037 0.067 0.000 0.623 130 A CB -0.469 18.566 19.000 0.057 0.000 0.818 130 A HN 0.462 nan 8.150 nan 0.000 0.443 131 K N -0.655 119.795 120.400 0.083 0.000 2.026 131 K HA -0.193 4.128 4.320 0.001 0.000 0.208 131 K C 2.174 178.804 176.600 0.050 0.000 1.048 131 K CA 1.576 57.909 56.287 0.077 0.000 0.929 131 K CB -0.172 32.372 32.500 0.073 0.000 0.713 131 K HN 0.718 nan 8.250 nan 0.000 0.439 132 E N 0.807 121.034 120.200 0.044 0.000 2.058 132 E HA -0.190 4.161 4.350 0.001 0.000 0.194 132 E C 1.927 178.548 176.600 0.035 0.000 0.997 132 E CA 1.329 57.749 56.400 0.033 0.000 0.801 132 E CB 0.138 29.858 29.700 0.032 0.000 0.746 132 E HN 0.028 nan 8.360 nan 0.000 0.450 133 V N 1.183 121.124 119.914 0.045 0.000 2.307 133 V HA -0.242 3.879 4.120 0.001 0.000 0.245 133 V C 2.484 178.604 176.094 0.044 0.000 1.045 133 V CA 1.782 64.110 62.300 0.046 0.000 1.024 133 V CB -0.810 31.048 31.823 0.059 0.000 0.651 133 V HN 0.471 nan 8.190 nan 0.000 0.449 134 A N -0.308 122.542 122.820 0.051 0.000 1.908 134 A HA -0.235 4.085 4.320 0.001 0.000 0.218 134 A C 2.206 179.813 177.584 0.038 0.000 1.181 134 A CA 2.082 54.149 52.037 0.050 0.000 0.627 134 A CB -0.496 18.544 19.000 0.066 0.000 0.818 134 A HN 0.417 nan 8.150 nan 0.000 0.445 135 M N -0.762 118.856 119.600 0.031 0.000 2.279 135 M HA -0.005 4.476 4.480 0.001 0.000 0.264 135 M C 1.519 177.828 176.300 0.015 0.000 1.062 135 M CA 1.181 56.491 55.300 0.017 0.000 1.099 135 M CB -1.088 31.515 32.600 0.006 0.000 1.394 135 M HN 0.357 nan 8.290 nan 0.000 0.426 136 L N -0.910 120.324 121.223 0.019 0.000 2.628 136 L HA 0.226 4.567 4.340 0.001 0.000 0.229 136 L C 1.186 178.067 176.870 0.019 0.000 1.137 136 L CA 0.113 54.963 54.840 0.017 0.000 0.909 136 L CB -0.189 41.880 42.059 0.017 0.000 1.137 136 L HN 0.553 nan 8.230 nan 0.000 0.470 137 G N -0.205 108.609 108.800 0.023 0.000 2.157 137 G HA2 -0.218 3.742 3.960 0.001 0.000 0.248 137 G HA3 -0.218 3.742 3.960 0.001 0.000 0.248 137 G C 0.541 175.457 174.900 0.027 0.000 0.979 137 G CA -0.185 44.929 45.100 0.023 0.000 0.650 137 G HN 0.498 nan 8.290 nan 0.000 0.529 138 G N -0.540 108.279 108.800 0.031 0.000 2.539 138 G HA2 0.457 4.417 3.960 0.001 0.000 0.258 138 G HA3 0.457 4.417 3.960 0.001 0.000 0.258 138 G C -0.565 174.360 174.900 0.042 0.000 1.202 138 G CA 0.310 45.432 45.100 0.036 0.000 0.851 138 G HN 0.229 nan 8.290 nan 0.000 0.556 139 D N 0.710 121.137 120.400 0.045 0.000 2.428 139 D HA 0.205 4.846 4.640 0.001 0.000 0.221 139 D C 1.042 177.379 176.300 0.062 0.000 1.123 139 D CA -0.591 53.437 54.000 0.048 0.000 0.869 139 D CB 1.114 41.939 40.800 0.042 0.000 1.032 139 D HN 0.160 nan 8.370 nan 0.000 0.506 140 V N 1.716 121.666 119.914 0.061 0.000 3.271 140 V HA 0.124 4.244 4.120 0.001 0.000 0.327 140 V C 1.662 177.785 176.094 0.049 0.000 1.389 140 V CA 0.370 62.711 62.300 0.067 0.000 1.156 140 V CB -0.420 31.442 31.823 0.066 0.000 1.103 140 V HN 0.423 nan 8.190 nan 0.000 0.453 141 S N 0.424 116.151 115.700 0.045 0.000 2.442 141 S HA -0.158 4.313 4.470 0.001 0.000 0.236 141 S C 1.486 176.105 174.600 0.031 0.000 1.007 141 S CA 1.512 59.731 58.200 0.032 0.000 0.965 141 S CB -0.504 62.714 63.200 0.030 0.000 0.773 141 S HN 0.744 nan 8.310 nan 0.000 0.504 142 E N 0.619 120.851 120.200 0.054 0.000 2.482 142 E HA 0.153 4.503 4.350 0.001 0.000 0.196 142 E C 1.170 177.835 176.600 0.109 0.000 1.047 142 E CA 0.444 56.892 56.400 0.079 0.000 0.869 142 E CB -0.115 29.641 29.700 0.094 0.000 0.836 142 E HN 0.608 nan 8.360 nan 0.000 0.520 143 L N 0.207 121.458 121.223 0.046 0.000 2.766 143 L HA 0.279 4.619 4.340 0.001 0.000 0.242 143 L C 0.269 177.059 176.870 -0.133 0.000 1.136 143 L CA 0.027 54.859 54.840 -0.014 0.000 0.933 143 L CB 0.422 42.457 42.059 -0.039 0.000 1.241 143 L HN -0.026 nan 8.230 nan 0.000 0.522 144 L N -0.294 120.873 121.223 -0.093 0.000 2.370 144 L HA 0.545 4.886 4.340 0.001 0.000 0.266 144 L C -2.505 174.306 176.870 -0.099 0.000 1.002 144 L CA -2.034 52.746 54.840 -0.100 0.000 0.818 144 L CB 2.105 44.140 42.059 -0.040 0.000 1.325 144 L HN -0.295 nan 8.230 nan 0.000 0.418 145 P HA 0.032 nan 4.420 nan 0.000 0.269 145 P C 0.184 177.451 177.300 -0.054 0.000 1.215 145 P CA -0.175 62.876 63.100 -0.082 0.000 0.780 145 P CB 0.847 32.508 31.700 -0.065 0.000 0.898 146 E N 3.591 123.765 120.200 -0.043 0.000 2.118 146 E HA -0.167 4.184 4.350 0.001 0.000 0.195 146 E C -0.858 175.725 176.600 -0.029 0.000 0.992 146 E CA 2.202 58.585 56.400 -0.028 0.000 0.804 146 E CB -1.977 27.709 29.700 -0.023 0.000 0.741 146 E HN 0.406 nan 8.360 nan 0.000 0.458 147 P HA -0.130 nan 4.420 nan 0.000 0.218 147 P C 1.257 178.515 177.300 -0.069 0.000 1.148 147 P CA 1.004 64.077 63.100 -0.046 0.000 0.822 147 P CB 0.107 31.777 31.700 -0.050 0.000 0.784 148 V N -0.217 119.650 119.914 -0.079 0.000 2.407 148 V HA -0.167 3.954 4.120 0.001 0.000 0.245 148 V C 2.127 178.200 176.094 -0.035 0.000 1.041 148 V CA 1.668 63.905 62.300 -0.105 0.000 1.040 148 V CB -1.169 30.597 31.823 -0.095 0.000 0.671 148 V HN 0.101 nan 8.190 nan 0.000 0.455 149 N N 0.587 119.279 118.700 -0.013 0.000 2.094 149 N HA -0.223 4.517 4.740 0.001 0.000 0.191 149 N C 1.959 177.484 175.510 0.027 0.000 1.023 149 N CA 1.794 54.853 53.050 0.015 0.000 0.857 149 N CB -0.460 38.032 38.487 0.008 0.000 1.013 149 N HN 0.474 nan 8.380 nan 0.000 0.426 150 R N 1.197 121.704 120.500 0.012 0.000 2.083 150 R HA -0.015 4.326 4.340 0.001 0.000 0.237 150 R C 2.096 178.422 176.300 0.044 0.000 1.137 150 R CA 1.359 57.471 56.100 0.020 0.000 0.951 150 R CB 0.026 30.330 30.300 0.007 0.000 0.851 150 R HN 0.191 nan 8.270 nan 0.000 0.434 151 R N 0.012 120.539 120.500 0.046 0.000 2.115 151 R HA -0.018 4.323 4.340 0.001 0.000 0.226 151 R C 2.355 178.781 176.300 0.210 0.000 1.100 151 R CA 1.087 57.258 56.100 0.117 0.000 0.980 151 R CB -0.201 30.141 30.300 0.070 0.000 0.875 151 R HN 0.275 nan 8.270 nan 0.000 0.445 152 L N 0.210 121.545 121.223 0.187 0.000 2.093 152 L HA -0.123 4.218 4.340 0.001 0.000 0.208 152 L C 2.510 179.445 176.870 0.107 0.000 1.085 152 L CA 1.266 56.218 54.840 0.187 0.000 0.755 152 L CB -0.281 41.874 42.059 0.160 0.000 0.904 152 L HN 0.143 nan 8.230 nan 0.000 0.435 153 R N -0.066 120.482 120.500 0.079 0.000 2.096 153 R HA -0.156 4.184 4.340 0.001 0.000 0.235 153 R C 1.673 178.003 176.300 0.051 0.000 1.127 153 R CA 1.467 57.599 56.100 0.055 0.000 0.968 153 R CB -0.273 30.052 30.300 0.042 0.000 0.861 153 R HN 0.366 nan 8.270 nan 0.000 0.440 154 D N -0.267 120.171 120.400 0.063 0.000 2.277 154 D HA -0.087 4.553 4.640 0.001 0.000 0.208 154 D C 1.793 178.125 176.300 0.053 0.000 0.962 154 D CA 0.706 54.739 54.000 0.055 0.000 0.865 154 D CB -0.039 40.798 40.800 0.062 0.000 0.939 154 D HN -0.061 nan 8.370 nan 0.000 0.510 155 R N 0.506 121.045 120.500 0.066 0.000 2.115 155 R HA 0.063 4.404 4.340 0.001 0.000 0.230 155 R C 2.071 178.380 176.300 0.014 0.000 1.111 155 R CA 0.662 56.782 56.100 0.033 0.000 0.976 155 R CB -0.589 29.726 30.300 0.025 0.000 0.870 155 R HN 0.191 nan 8.270 nan 0.000 0.445 156 L N -0.345 120.893 121.223 0.026 0.000 2.109 156 L HA -0.067 4.274 4.340 0.001 0.000 0.207 156 L C 0.626 177.505 176.870 0.016 0.000 1.086 156 L CA 0.495 55.346 54.840 0.018 0.000 0.760 156 L CB -0.541 41.532 42.059 0.023 0.000 0.910 156 L HN 0.280 nan 8.230 nan 0.000 0.437 157 N N 0.000 118.713 118.700 0.021 0.000 1.763 157 N HA 0.000 4.741 4.740 0.001 0.000 0.220 157 N CA 0.000 53.061 53.050 0.018 0.000 0.885 157 N CB 0.000 38.496 38.487 0.015 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667