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 3a1p_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLVEIGRFGA PYALKGGLRF RGEPVVLHLE RVYVEGHGWR AIEDLYRVGE DATA SEQUENCE ELVVHLAGVT DRTLAEALVG LRVYAEVADL PPLEEGRYYY FALIGLPVYV DATA SEQUENCE EGRQVGEVVD ILDAGAQDVL IIRGVGERLR DRAERLVPLQ APYVRVEEGS DATA SEQUENCE IHVDPIPGLF D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.220 176.300 -0.134 0.000 0.893 2 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 2 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 3 L N 4.790 125.887 121.223 -0.210 0.000 2.307 3 L HA 0.655 4.995 4.340 0.000 0.000 0.282 3 L C 0.052 176.783 176.870 -0.233 0.000 1.051 3 L CA -1.092 53.603 54.840 -0.242 0.000 0.804 3 L CB 1.777 43.554 42.059 -0.470 0.000 1.197 3 L HN 0.454 nan 8.230 nan 0.000 0.431 4 V N -0.516 119.303 119.914 -0.158 0.000 2.680 4 V HA 0.451 4.571 4.120 0.000 0.000 0.309 4 V C -0.346 175.804 176.094 0.093 0.000 1.052 4 V CA -0.937 61.267 62.300 -0.159 0.000 0.908 4 V CB 1.772 33.267 31.823 -0.546 0.000 1.001 4 V HN 0.811 nan 8.190 nan 0.000 0.431 5 E N 2.665 122.936 120.200 0.118 0.000 2.299 5 E HA 0.305 4.655 4.350 0.000 0.000 0.272 5 E C 0.651 177.180 176.600 -0.118 0.000 1.043 5 E CA 0.048 56.377 56.400 -0.118 0.000 0.895 5 E CB 1.022 30.656 29.700 -0.109 0.000 1.011 5 E HN 0.867 nan 8.360 nan 0.000 0.432 6 I N 1.251 121.735 120.570 -0.143 0.000 4.035 6 I HA 0.489 4.659 4.170 0.000 0.000 0.321 6 I C 0.749 176.873 176.117 0.012 0.000 1.289 6 I CA -0.156 61.135 61.300 -0.015 0.000 1.236 6 I CB 0.798 38.826 38.000 0.048 0.000 1.076 6 I HN 0.484 nan 8.210 nan 0.000 0.418 7 G N 1.065 109.762 108.800 -0.172 0.000 2.428 7 G HA2 0.550 4.510 3.960 0.000 0.000 0.305 7 G HA3 0.550 4.510 3.960 0.000 0.000 0.305 7 G C -1.764 172.814 174.900 -0.536 0.000 1.260 7 G CA -0.895 43.931 45.100 -0.456 0.000 0.853 7 G HN 0.211 nan 8.290 nan 0.000 0.480 8 R N -0.798 119.288 120.500 -0.689 0.000 2.566 8 R HA 0.515 4.855 4.340 0.000 0.000 0.271 8 R C -1.474 174.561 176.300 -0.443 0.000 1.071 8 R CA -0.726 55.078 56.100 -0.494 0.000 0.915 8 R CB 1.278 31.390 30.300 -0.312 0.000 1.228 8 R HN 0.292 nan 8.270 nan 0.000 0.449 9 F N 1.693 121.554 119.950 -0.149 0.000 2.484 9 F HA 0.357 4.886 4.527 0.003 0.000 0.360 9 F C 1.344 177.082 175.800 -0.103 0.000 1.101 9 F CA 0.679 58.620 58.000 -0.099 0.000 1.251 9 F CB 1.162 40.129 39.000 -0.055 0.000 1.132 9 F HN 0.631 nan 8.300 nan 0.000 0.570 10 G N 1.002 109.883 108.800 0.135 0.000 2.641 10 G HA2 0.593 4.553 3.960 0.000 0.000 0.239 10 G HA3 0.593 4.553 3.960 0.000 0.000 0.239 10 G C -0.640 174.290 174.900 0.049 0.000 1.402 10 G CA -0.476 44.652 45.100 0.048 0.000 1.046 10 G HN 0.867 nan 8.290 nan 0.000 0.565 11 A N 0.535 123.372 122.820 0.028 0.000 2.448 11 A HA 0.533 4.853 4.320 0.000 0.000 0.239 11 A C -1.758 175.835 177.584 0.016 0.000 1.080 11 A CA -0.647 51.400 52.037 0.016 0.000 0.779 11 A CB -0.207 18.805 19.000 0.020 0.000 1.026 11 A HN 0.479 nan 8.150 nan 0.000 0.499 12 P HA 0.102 nan 4.420 nan 0.000 0.272 12 P C -1.274 176.056 177.300 0.051 0.000 1.223 12 P CA 0.378 63.465 63.100 -0.020 0.000 0.784 12 P CB 0.383 32.050 31.700 -0.054 0.000 0.923 13 Y N 2.826 123.087 120.300 -0.065 0.000 2.335 13 Y HA 0.479 5.029 4.550 0.001 0.000 0.338 13 Y C 0.465 176.375 175.900 0.016 0.000 0.977 13 Y CA 0.363 58.456 58.100 -0.012 0.000 1.114 13 Y CB 0.918 39.381 38.460 0.005 0.000 1.182 13 Y HN 0.966 nan 8.280 nan 0.000 0.463 14 A N 3.665 126.105 122.820 -0.634 0.000 6.088 14 A HA -0.273 4.047 4.320 0.000 0.000 0.261 14 A C -0.347 177.140 177.584 -0.162 0.000 2.138 14 A CA 1.183 52.956 52.037 -0.440 0.000 0.708 14 A CB -1.413 17.322 19.000 -0.441 0.000 1.068 14 A HN 1.000 nan 8.150 nan 0.000 0.364 15 L N -0.889 120.283 121.223 -0.085 0.000 3.066 15 L HA 0.282 4.623 4.340 0.000 0.000 0.265 15 L C 1.111 177.987 176.870 0.011 0.000 1.232 15 L CA -0.016 54.802 54.840 -0.037 0.000 1.031 15 L CB 0.178 42.213 42.059 -0.039 0.000 1.379 15 L HN 0.542 nan 8.230 nan 0.000 0.563 16 K N 0.496 120.936 120.400 0.067 0.000 2.387 16 K HA 0.376 4.696 4.320 0.000 0.000 0.203 16 K C 1.160 177.839 176.600 0.132 0.000 1.030 16 K CA 0.566 56.926 56.287 0.121 0.000 1.099 16 K CB 1.400 34.021 32.500 0.201 0.000 0.863 16 K HN 0.276 nan 8.250 nan 0.000 0.529 17 G N 0.877 109.700 108.800 0.038 0.000 2.179 17 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 17 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 17 G C 0.501 175.275 174.900 -0.209 0.000 0.990 17 G CA -0.201 44.870 45.100 -0.048 0.000 0.646 17 G HN 0.435 nan 8.290 nan 0.000 0.517 18 G N -0.217 108.408 108.800 -0.291 0.000 2.432 18 G HA2 0.511 4.471 3.960 0.000 0.000 0.239 18 G HA3 0.511 4.471 3.960 0.000 0.000 0.239 18 G C -0.147 174.575 174.900 -0.296 0.000 1.291 18 G CA -0.036 44.665 45.100 -0.666 0.000 0.863 18 G HN 0.752 nan 8.290 nan 0.000 0.560 19 L N 2.145 123.166 121.223 -0.338 0.000 2.381 19 L HA 0.389 4.729 4.340 0.000 0.000 0.274 19 L C 0.592 177.437 176.870 -0.042 0.000 0.988 19 L CA -0.856 53.852 54.840 -0.219 0.000 0.824 19 L CB 2.069 43.817 42.059 -0.519 0.000 1.263 19 L HN 0.536 nan 8.230 nan 0.000 0.410 20 R N 2.270 122.792 120.500 0.038 0.000 2.522 20 R HA 0.112 4.452 4.340 0.000 0.000 0.284 20 R C -0.865 175.562 176.300 0.211 0.000 1.032 20 R CA 0.151 56.297 56.100 0.075 0.000 1.049 20 R CB 0.446 30.780 30.300 0.056 0.000 0.956 20 R HN 0.304 nan 8.270 nan 0.000 0.422 21 F N 3.256 123.232 119.950 0.045 0.000 2.426 21 F HA 0.344 4.871 4.527 -0.000 0.000 0.348 21 F C -0.302 175.476 175.800 -0.038 0.000 1.124 21 F CA -0.888 57.140 58.000 0.046 0.000 1.008 21 F CB 0.912 39.917 39.000 0.008 0.000 1.139 21 F HN 0.292 nan 8.300 nan 0.000 0.452 22 R N 4.942 124.955 120.500 -0.811 0.000 2.265 22 R HA 0.754 5.094 4.340 0.000 0.000 0.328 22 R C -0.108 175.564 176.300 -1.045 0.000 0.969 22 R CA -0.545 55.161 56.100 -0.657 0.000 0.832 22 R CB 1.257 31.339 30.300 -0.363 0.000 1.139 22 R HN 0.980 nan 8.270 nan 0.000 0.457 23 G N 1.496 109.864 108.800 -0.719 0.000 2.344 23 G HA2 -0.026 3.934 3.960 0.000 0.000 0.282 23 G HA3 -0.026 3.934 3.960 0.000 0.000 0.282 23 G C -1.446 173.446 174.900 -0.012 0.000 1.281 23 G CA -0.867 43.961 45.100 -0.454 0.000 0.877 23 G HN 0.304 nan 8.290 nan 0.000 0.494 24 E N 1.480 121.751 120.200 0.118 0.000 2.354 24 E HA 0.279 4.629 4.350 0.000 0.000 0.269 24 E C -1.418 175.303 176.600 0.202 0.000 1.036 24 E CA -1.604 54.875 56.400 0.132 0.000 0.876 24 E CB 1.718 31.471 29.700 0.087 0.000 1.009 24 E HN 0.250 nan 8.360 nan 0.000 0.416 25 P HA -0.062 nan 4.420 nan 0.000 0.244 25 P C 1.144 178.439 177.300 -0.008 0.000 1.211 25 P CA 0.302 63.431 63.100 0.048 0.000 0.760 25 P CB 0.289 32.011 31.700 0.037 0.000 0.961 26 V N 0.201 120.152 119.914 0.061 0.000 3.078 26 V HA -0.126 3.994 4.120 0.000 0.000 0.265 26 V C 2.211 178.287 176.094 -0.030 0.000 1.122 26 V CA 1.129 63.490 62.300 0.102 0.000 1.141 26 V CB -0.716 31.201 31.823 0.156 0.000 0.735 26 V HN -0.008 nan 8.190 nan 0.000 0.498 27 V N -0.132 119.690 119.914 -0.153 0.000 2.913 27 V HA -0.149 3.972 4.120 0.000 0.000 0.260 27 V C 2.070 177.988 176.094 -0.294 0.000 1.098 27 V CA 1.961 64.079 62.300 -0.302 0.000 1.121 27 V CB -0.276 31.104 31.823 -0.738 0.000 0.714 27 V HN 0.617 nan 8.190 nan 0.000 0.487 28 L N -0.285 120.722 121.223 -0.360 0.000 2.275 28 L HA -0.063 4.277 4.340 0.000 0.000 0.215 28 L C 1.704 178.301 176.870 -0.455 0.000 1.119 28 L CA 0.992 55.568 54.840 -0.441 0.000 0.790 28 L CB -0.541 41.183 42.059 -0.558 0.000 0.919 28 L HN 0.473 nan 8.230 nan 0.000 0.443 29 H N -0.750 118.310 119.070 -0.016 0.000 2.487 29 H HA 0.409 4.966 4.556 0.001 0.000 0.290 29 H C 0.067 175.398 175.328 0.006 0.000 1.081 29 H CA -0.099 55.952 56.048 0.005 0.000 1.116 29 H CB 0.247 30.025 29.762 0.027 0.000 1.560 29 H HN 0.213 nan 8.280 nan 0.000 0.548 30 L N 0.116 121.361 121.223 0.036 0.000 2.322 30 L HA 0.293 4.633 4.340 0.000 0.000 0.269 30 L C 1.033 177.922 176.870 0.031 0.000 1.012 30 L CA -0.455 54.411 54.840 0.042 0.000 0.815 30 L CB 2.286 44.360 42.059 0.024 0.000 1.295 30 L HN 0.018 nan 8.230 nan 0.000 0.438 31 E N 0.635 120.864 120.200 0.048 0.000 2.447 31 E HA 0.103 4.454 4.350 0.000 0.000 0.204 31 E C -0.504 176.136 176.600 0.066 0.000 0.977 31 E CA 0.024 56.450 56.400 0.042 0.000 0.950 31 E CB 0.833 30.550 29.700 0.029 0.000 0.975 31 E HN 0.480 nan 8.360 nan 0.000 0.496 32 R N -0.446 120.120 120.500 0.110 0.000 2.692 32 R HA 0.571 4.911 4.340 0.000 0.000 0.269 32 R C -1.046 175.437 176.300 0.305 0.000 1.030 32 R CA -1.003 55.218 56.100 0.200 0.000 0.882 32 R CB 1.272 31.702 30.300 0.216 0.000 1.250 32 R HN -0.078 nan 8.270 nan 0.000 0.465 33 V N -1.824 118.291 119.914 0.335 0.000 3.078 33 V HA 0.590 4.710 4.120 0.000 0.000 0.311 33 V C -1.390 174.811 176.094 0.179 0.000 1.138 33 V CA -1.100 61.358 62.300 0.263 0.000 1.007 33 V CB 1.940 33.827 31.823 0.107 0.000 1.045 33 V HN 0.828 nan 8.190 nan 0.000 0.432 34 Y N 2.059 122.200 120.300 -0.265 0.000 2.335 34 Y HA 0.743 5.294 4.550 0.002 0.000 0.339 34 Y C -0.358 175.460 175.900 -0.135 0.000 0.987 34 Y CA -0.542 57.224 58.100 -0.556 0.000 1.140 34 Y CB 1.640 39.405 38.460 -1.159 0.000 1.173 34 Y HN 0.668 nan 8.280 nan 0.000 0.486 35 V N 6.669 126.435 119.914 -0.248 0.000 2.427 35 V HA 0.124 4.244 4.120 0.000 0.000 0.286 35 V C -0.050 176.056 176.094 0.020 0.000 1.034 35 V CA -1.048 61.248 62.300 -0.007 0.000 0.893 35 V CB 1.405 33.264 31.823 0.061 0.000 0.982 35 V HN 0.801 nan 8.190 nan 0.000 0.452 36 E N 3.654 123.996 120.200 0.237 0.000 2.480 36 E HA 0.248 4.599 4.350 0.000 0.000 0.258 36 E C 1.235 177.969 176.600 0.224 0.000 0.984 36 E CA 0.880 57.461 56.400 0.301 0.000 0.930 36 E CB 0.173 30.056 29.700 0.304 0.000 0.936 36 E HN 1.083 nan 8.360 nan 0.000 0.466 37 G N 4.269 113.145 108.800 0.127 0.000 2.184 37 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 37 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 37 G C 0.491 175.245 174.900 -0.242 0.000 0.975 37 G CA 0.749 45.843 45.100 -0.011 0.000 0.642 37 G HN 0.785 nan 8.290 nan 0.000 0.536 38 H N -0.709 118.268 119.070 -0.155 0.000 3.400 38 H HA 0.484 5.040 4.556 -0.000 0.000 0.251 38 H C 1.598 176.731 175.328 -0.326 0.000 1.040 38 H CA 1.209 57.148 56.048 -0.180 0.000 1.175 38 H CB 0.967 30.663 29.762 -0.110 0.000 1.487 38 H HN 1.461 nan 8.280 nan 0.000 0.505 39 G N 0.262 108.663 108.800 -0.665 0.000 2.725 39 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 39 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 39 G C -0.819 173.652 174.900 -0.715 0.000 1.357 39 G CA -0.520 43.959 45.100 -1.036 0.000 0.866 39 G HN 0.251 nan 8.290 nan 0.000 0.548 40 W N 0.657 121.818 121.300 -0.232 0.000 2.193 40 W HA 0.609 5.268 4.660 -0.001 0.000 0.338 40 W C 1.069 177.579 176.519 -0.014 0.000 1.310 40 W CA 0.093 57.426 57.345 -0.020 0.000 1.243 40 W CB 0.459 29.965 29.460 0.076 0.000 1.165 40 W HN 0.437 nan 8.180 nan 0.000 0.566 41 R N 1.848 122.515 120.500 0.279 0.000 2.604 41 R HA 0.570 4.910 4.340 0.000 0.000 0.281 41 R C -0.584 175.824 176.300 0.180 0.000 1.020 41 R CA -1.229 54.974 56.100 0.171 0.000 0.899 41 R CB 1.479 31.841 30.300 0.103 0.000 1.205 41 R HN 0.541 nan 8.270 nan 0.000 0.450 42 A N 3.475 126.370 122.820 0.126 0.000 2.371 42 A HA 0.472 4.793 4.320 0.000 0.000 0.257 42 A C 0.314 177.948 177.584 0.083 0.000 1.089 42 A CA -0.388 51.708 52.037 0.099 0.000 0.794 42 A CB 0.217 19.257 19.000 0.066 0.000 1.029 42 A HN 0.669 nan 8.150 nan 0.000 0.488 43 I N 2.498 123.111 120.570 0.071 0.000 2.281 43 I HA 0.075 4.245 4.170 0.000 0.000 0.293 43 I C 0.959 177.105 176.117 0.048 0.000 1.085 43 I CA 0.173 61.505 61.300 0.053 0.000 1.257 43 I CB 0.723 38.739 38.000 0.027 0.000 1.430 43 I HN 0.932 nan 8.210 nan 0.000 0.489 44 E N 2.761 122.997 120.200 0.060 0.000 2.072 44 E HA -0.133 4.217 4.350 0.000 0.000 0.191 44 E C 0.024 176.655 176.600 0.051 0.000 0.985 44 E CA 1.078 57.510 56.400 0.053 0.000 0.801 44 E CB 0.312 30.046 29.700 0.057 0.000 0.750 44 E HN 0.571 nan 8.360 nan 0.000 0.452 45 D N -1.562 118.887 120.400 0.081 0.000 2.623 45 D HA 0.420 5.060 4.640 0.000 0.000 0.241 45 D C -1.879 174.466 176.300 0.074 0.000 1.241 45 D CA -0.590 53.458 54.000 0.080 0.000 0.788 45 D CB 1.397 42.225 40.800 0.046 0.000 1.413 45 D HN -0.018 nan 8.370 nan 0.000 0.429 46 L N 2.651 123.903 121.223 0.047 0.000 2.549 46 L HA 0.662 5.003 4.340 0.000 0.000 0.259 46 L C -1.821 175.041 176.870 -0.013 0.000 0.934 46 L CA -0.603 54.179 54.840 -0.097 0.000 0.865 46 L CB 1.413 43.408 42.059 -0.106 0.000 1.352 46 L HN 0.645 nan 8.230 nan 0.000 0.410 47 Y N 1.790 122.097 120.300 0.011 0.000 2.725 47 Y HA 0.628 5.177 4.550 -0.001 0.000 0.333 47 Y C -1.320 174.551 175.900 -0.048 0.000 1.242 47 Y CA -1.339 56.752 58.100 -0.017 0.000 1.059 47 Y CB 1.052 39.510 38.460 -0.004 0.000 1.306 47 Y HN 0.635 nan 8.280 nan 0.000 0.454 48 R N 0.918 121.549 120.500 0.219 0.000 2.532 48 R HA 0.843 5.183 4.340 0.000 0.000 0.295 48 R C -2.074 174.285 176.300 0.098 0.000 0.968 48 R CA -0.849 55.308 56.100 0.095 0.000 0.916 48 R CB 1.701 32.033 30.300 0.052 0.000 1.124 48 R HN 0.704 nan 8.270 nan 0.000 0.463 49 V N 5.159 125.076 119.914 0.005 0.000 2.445 49 V HA 0.414 4.534 4.120 0.000 0.000 0.283 49 V C 0.764 176.852 176.094 -0.009 0.000 1.014 49 V CA 0.288 62.572 62.300 -0.027 0.000 0.852 49 V CB 0.778 32.483 31.823 -0.197 0.000 1.021 49 V HN 1.186 nan 8.190 nan 0.000 0.435 50 G N 5.109 113.919 108.800 0.016 0.000 2.595 50 G HA2 -0.293 3.667 3.960 0.000 0.000 0.297 50 G HA3 -0.293 3.667 3.960 0.000 0.000 0.297 50 G C 0.670 175.578 174.900 0.014 0.000 1.181 50 G CA 0.824 45.936 45.100 0.020 0.000 0.963 50 G HN 0.981 nan 8.290 nan 0.000 0.541 51 E N 0.856 121.062 120.200 0.011 0.000 2.526 51 E HA 0.411 4.761 4.350 0.000 0.000 0.208 51 E C 0.576 177.179 176.600 0.006 0.000 0.997 51 E CA 0.263 56.669 56.400 0.009 0.000 0.961 51 E CB 0.423 30.128 29.700 0.009 0.000 1.030 51 E HN 0.652 nan 8.360 nan 0.000 0.483 52 E N 0.976 121.174 120.200 -0.003 0.000 2.232 52 E HA 0.515 4.865 4.350 0.000 0.000 0.264 52 E C -0.775 175.813 176.600 -0.020 0.000 0.973 52 E CA -0.857 55.539 56.400 -0.008 0.000 0.849 52 E CB 2.160 31.849 29.700 -0.018 0.000 1.198 52 E HN 0.069 nan 8.360 nan 0.000 0.407 53 L N 1.480 122.705 121.223 0.004 0.000 2.329 53 L HA 0.511 4.851 4.340 0.000 0.000 0.279 53 L C -0.832 175.989 176.870 -0.080 0.000 1.014 53 L CA -1.052 53.772 54.840 -0.027 0.000 0.814 53 L CB 1.734 43.817 42.059 0.039 0.000 1.257 53 L HN 0.228 nan 8.230 nan 0.000 0.424 54 V N 3.524 123.269 119.914 -0.282 0.000 2.459 54 V HA 0.472 4.592 4.120 0.000 0.000 0.295 54 V C -0.087 175.749 176.094 -0.430 0.000 1.029 54 V CA -0.633 61.428 62.300 -0.399 0.000 0.874 54 V CB 2.339 33.752 31.823 -0.684 0.000 0.985 54 V HN 0.416 nan 8.190 nan 0.000 0.438 55 V N 4.098 123.855 119.914 -0.262 0.000 2.513 55 V HA 0.503 4.623 4.120 0.000 0.000 0.299 55 V C -0.543 175.373 176.094 -0.296 0.000 1.035 55 V CA -0.665 61.524 62.300 -0.186 0.000 0.889 55 V CB 1.827 33.665 31.823 0.025 0.000 0.988 55 V HN 0.815 nan 8.190 nan 0.000 0.440 56 H N 5.204 124.207 119.070 -0.113 0.000 2.587 56 H HA 0.522 5.078 4.556 -0.001 0.000 0.325 56 H C -0.818 174.485 175.328 -0.042 0.000 1.012 56 H CA -0.301 55.707 56.048 -0.066 0.000 1.213 56 H CB 1.741 31.496 29.762 -0.012 0.000 1.431 56 H HN 0.415 nan 8.280 nan 0.000 0.492 57 L N 1.670 122.899 121.223 0.011 0.000 2.352 57 L HA 0.507 4.848 4.340 0.000 0.000 0.269 57 L C 0.820 177.711 176.870 0.035 0.000 1.034 57 L CA -1.124 53.730 54.840 0.025 0.000 0.806 57 L CB 1.232 43.285 42.059 -0.009 0.000 1.244 57 L HN 0.537 nan 8.230 nan 0.000 0.447 58 A N 0.875 123.722 122.820 0.045 0.000 2.498 58 A HA 0.455 4.775 4.320 0.000 0.000 0.239 58 A C 1.137 178.736 177.584 0.025 0.000 1.068 58 A CA 0.717 52.778 52.037 0.040 0.000 0.766 58 A CB -0.104 18.923 19.000 0.045 0.000 1.003 58 A HN 1.109 nan 8.150 nan 0.000 0.497 59 G N 0.621 109.434 108.800 0.022 0.000 2.336 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.233 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.233 59 G C 0.324 175.222 174.900 -0.003 0.000 1.053 59 G CA 0.173 45.280 45.100 0.012 0.000 0.625 59 G HN 1.577 nan 8.290 nan 0.000 0.511 60 V N 3.287 123.190 119.914 -0.018 0.000 2.276 60 V HA 0.451 4.571 4.120 0.000 0.000 0.249 60 V C 1.409 177.501 176.094 -0.002 0.000 1.160 60 V CA 1.131 63.404 62.300 -0.046 0.000 1.042 60 V CB 0.314 32.066 31.823 -0.118 0.000 1.224 60 V HN 0.709 nan 8.190 nan 0.000 0.496 61 T N -1.065 113.494 114.554 0.008 0.000 3.054 61 T HA 0.270 4.620 4.350 0.000 0.000 0.255 61 T C 0.100 174.817 174.700 0.028 0.000 1.035 61 T CA 0.001 62.122 62.100 0.035 0.000 0.941 61 T CB -0.109 68.776 68.868 0.029 0.000 1.026 61 T HN 0.717 nan 8.240 nan 0.000 0.533 62 D N -1.039 119.362 120.400 0.003 0.000 2.599 62 D HA 0.339 4.979 4.640 0.000 0.000 0.252 62 D C 0.763 177.047 176.300 -0.027 0.000 1.232 62 D CA -1.123 52.874 54.000 -0.004 0.000 0.819 62 D CB 1.229 42.025 40.800 -0.006 0.000 1.401 62 D HN -0.187 nan 8.370 nan 0.000 0.429 63 R N -0.248 120.233 120.500 -0.030 0.000 2.117 63 R HA -0.150 4.190 4.340 0.000 0.000 0.243 63 R C 1.260 177.531 176.300 -0.048 0.000 1.143 63 R CA 2.366 58.439 56.100 -0.045 0.000 0.968 63 R CB -0.532 29.743 30.300 -0.043 0.000 0.863 63 R HN 0.644 nan 8.270 nan 0.000 0.444 64 T N 1.195 115.727 114.554 -0.036 0.000 2.652 64 T HA -0.148 4.202 4.350 0.000 0.000 0.267 64 T C 1.737 176.411 174.700 -0.043 0.000 1.039 64 T CA 1.466 63.547 62.100 -0.033 0.000 1.153 64 T CB -0.168 68.687 68.868 -0.021 0.000 0.863 64 T HN 0.198 nan 8.240 nan 0.000 0.428 65 L N 0.577 121.773 121.223 -0.046 0.000 2.265 65 L HA -0.052 4.288 4.340 0.000 0.000 0.215 65 L C 2.870 179.676 176.870 -0.106 0.000 1.117 65 L CA 0.845 55.650 54.840 -0.060 0.000 0.782 65 L CB -0.544 41.485 42.059 -0.049 0.000 0.914 65 L HN 0.258 nan 8.230 nan 0.000 0.441 66 A N -0.663 122.088 122.820 -0.115 0.000 1.898 66 A HA -0.130 4.190 4.320 0.000 0.000 0.214 66 A C 2.223 179.716 177.584 -0.151 0.000 1.183 66 A CA 0.916 52.850 52.037 -0.171 0.000 0.622 66 A CB -0.248 18.658 19.000 -0.156 0.000 0.824 66 A HN 0.247 nan 8.150 nan 0.000 0.444 67 E N 0.208 120.351 120.200 -0.094 0.000 2.118 67 E HA -0.186 4.164 4.350 0.000 0.000 0.195 67 E C 2.247 178.810 176.600 -0.061 0.000 0.992 67 E CA 1.203 57.563 56.400 -0.066 0.000 0.804 67 E CB -0.489 29.187 29.700 -0.041 0.000 0.741 67 E HN 0.556 nan 8.360 nan 0.000 0.458 68 A N 0.652 123.432 122.820 -0.067 0.000 2.076 68 A HA -0.135 4.185 4.320 0.000 0.000 0.220 68 A C 2.145 179.678 177.584 -0.083 0.000 1.160 68 A CA 1.009 53.018 52.037 -0.047 0.000 0.653 68 A CB -0.383 18.599 19.000 -0.030 0.000 0.801 68 A HN 0.209 nan 8.150 nan 0.000 0.455 69 L N -0.500 120.630 121.223 -0.155 0.000 2.585 69 L HA 0.123 4.463 4.340 0.000 0.000 0.226 69 L C 0.163 177.023 176.870 -0.018 0.000 1.113 69 L CA -0.396 54.346 54.840 -0.163 0.000 0.876 69 L CB -0.058 41.805 42.059 -0.327 0.000 1.072 69 L HN 0.013 nan 8.230 nan 0.000 0.468 70 V N 1.645 121.541 119.914 -0.030 0.000 2.617 70 V HA 0.104 4.224 4.120 0.000 0.000 0.304 70 V C 1.501 177.628 176.094 0.056 0.000 1.040 70 V CA 1.457 63.773 62.300 0.027 0.000 1.149 70 V CB 0.342 32.164 31.823 -0.003 0.000 0.914 70 V HN 0.685 nan 8.190 nan 0.000 0.487 71 G N 3.790 112.634 108.800 0.073 0.000 2.205 71 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 71 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 71 G C 0.090 175.010 174.900 0.034 0.000 0.980 71 G CA 0.163 45.284 45.100 0.035 0.000 0.632 71 G HN 0.574 nan 8.290 nan 0.000 0.533 72 L N 1.011 122.285 121.223 0.086 0.000 2.349 72 L HA 0.465 4.805 4.340 0.000 0.000 0.275 72 L C 1.319 178.163 176.870 -0.043 0.000 1.115 72 L CA -0.842 54.041 54.840 0.073 0.000 0.820 72 L CB 0.725 42.870 42.059 0.144 0.000 1.135 72 L HN 0.150 nan 8.230 nan 0.000 0.445 73 R N 1.530 121.972 120.500 -0.096 0.000 2.641 73 R HA 0.399 4.739 4.340 0.000 0.000 0.269 73 R C -0.869 175.164 176.300 -0.445 0.000 1.074 73 R CA -0.472 55.440 56.100 -0.314 0.000 1.133 73 R CB 0.905 31.006 30.300 -0.332 0.000 1.029 73 R HN 0.320 nan 8.270 nan 0.000 0.488 74 V N 3.174 122.708 119.914 -0.632 0.000 2.495 74 V HA 0.375 4.495 4.120 0.000 0.000 0.298 74 V C -0.984 174.760 176.094 -0.584 0.000 1.031 74 V CA -0.786 61.214 62.300 -0.500 0.000 0.871 74 V CB 1.090 32.656 31.823 -0.430 0.000 0.988 74 V HN 0.571 nan 8.190 nan 0.000 0.432 75 Y N 1.845 122.107 120.300 -0.064 0.000 2.524 75 Y HA 0.841 5.391 4.550 -0.000 0.000 0.344 75 Y C 0.304 176.160 175.900 -0.075 0.000 1.012 75 Y CA -0.772 57.270 58.100 -0.096 0.000 1.068 75 Y CB 2.234 40.593 38.460 -0.168 0.000 1.249 75 Y HN 0.752 nan 8.280 nan 0.000 0.468 76 A N 1.107 123.991 122.820 0.106 0.000 2.401 76 A HA 0.627 4.947 4.320 0.000 0.000 0.310 76 A C -1.140 176.521 177.584 0.130 0.000 1.075 76 A CA -0.864 51.255 52.037 0.135 0.000 0.746 76 A CB 1.353 20.391 19.000 0.063 0.000 1.277 76 A HN 0.677 nan 8.150 nan 0.000 0.425 77 E N 1.477 121.857 120.200 0.299 0.000 2.324 77 E HA 0.198 4.548 4.350 0.000 0.000 0.271 77 E C 0.879 177.513 176.600 0.057 0.000 1.028 77 E CA 0.338 56.872 56.400 0.223 0.000 0.890 77 E CB 1.142 31.006 29.700 0.274 0.000 1.004 77 E HN 0.797 nan 8.360 nan 0.000 0.431 78 V N 5.011 124.907 119.914 -0.031 0.000 2.317 78 V HA -0.346 3.775 4.120 0.000 0.000 0.251 78 V C 1.826 177.953 176.094 0.055 0.000 1.065 78 V CA 3.048 65.320 62.300 -0.046 0.000 1.049 78 V CB -0.751 31.055 31.823 -0.028 0.000 0.651 78 V HN 0.847 nan 8.190 nan 0.000 0.450 79 A N -0.967 121.889 122.820 0.060 0.000 2.070 79 A HA -0.190 4.130 4.320 0.000 0.000 0.220 79 A C 1.855 179.475 177.584 0.061 0.000 1.159 79 A CA 1.747 53.823 52.037 0.065 0.000 0.656 79 A CB -0.527 18.498 19.000 0.042 0.000 0.800 79 A HN 0.701 nan 8.150 nan 0.000 0.453 80 D N -0.439 119.996 120.400 0.058 0.000 2.333 80 D HA 0.113 4.753 4.640 0.000 0.000 0.208 80 D C 0.511 176.858 176.300 0.077 0.000 0.984 80 D CA 0.110 54.147 54.000 0.061 0.000 0.873 80 D CB -0.071 40.771 40.800 0.070 0.000 0.935 80 D HN 0.390 nan 8.370 nan 0.000 0.521 81 L N 3.262 124.527 121.223 0.070 0.000 2.490 81 L HA 0.109 4.449 4.340 0.000 0.000 0.274 81 L C -1.817 175.159 176.870 0.177 0.000 1.201 81 L CA -1.311 53.581 54.840 0.087 0.000 0.869 81 L CB -0.111 41.902 42.059 -0.076 0.000 1.123 81 L HN -0.157 nan 8.230 nan 0.000 0.484 82 P HA 0.110 nan 4.420 nan 0.000 0.268 82 P C -2.464 174.945 177.300 0.181 0.000 1.204 82 P CA -1.081 62.099 63.100 0.133 0.000 0.768 82 P CB -0.033 31.685 31.700 0.030 0.000 0.842 83 P HA 0.142 nan 4.420 nan 0.000 0.269 83 P C -0.371 176.922 177.300 -0.012 0.000 1.209 83 P CA 0.168 63.313 63.100 0.075 0.000 0.776 83 P CB 0.814 32.537 31.700 0.039 0.000 0.876 84 L N 1.605 122.777 121.223 -0.085 0.000 2.344 84 L HA 0.333 4.674 4.340 0.000 0.000 0.272 84 L C 1.406 178.176 176.870 -0.166 0.000 1.035 84 L CA -1.006 53.722 54.840 -0.186 0.000 0.807 84 L CB 0.802 42.647 42.059 -0.356 0.000 1.237 84 L HN 0.483 nan 8.230 nan 0.000 0.442 85 E N 0.885 120.988 120.200 -0.161 0.000 2.404 85 E HA 0.017 4.367 4.350 0.000 0.000 0.261 85 E C -0.450 176.040 176.600 -0.184 0.000 1.074 85 E CA -0.750 55.568 56.400 -0.137 0.000 0.917 85 E CB 0.779 30.412 29.700 -0.111 0.000 0.965 85 E HN 0.425 nan 8.360 nan 0.000 0.433 86 E N 1.040 121.155 120.200 -0.141 0.000 2.608 86 E HA 0.037 4.387 4.350 0.000 0.000 0.259 86 E C 0.768 177.251 176.600 -0.196 0.000 0.951 86 E CA 1.792 58.101 56.400 -0.152 0.000 0.945 86 E CB 0.036 29.688 29.700 -0.080 0.000 0.916 86 E HN 0.801 nan 8.360 nan 0.000 0.477 87 G N 4.182 112.808 108.800 -0.291 0.000 2.194 87 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 87 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 87 G C 0.088 174.708 174.900 -0.467 0.000 0.987 87 G CA 0.209 45.154 45.100 -0.258 0.000 0.635 87 G HN 0.547 nan 8.290 nan 0.000 0.520 88 R N -0.673 119.395 120.500 -0.720 0.000 2.711 88 R HA 0.718 5.058 4.340 0.000 0.000 0.284 88 R C -1.193 174.521 176.300 -0.978 0.000 0.968 88 R CA -0.700 55.026 56.100 -0.623 0.000 0.924 88 R CB 1.415 31.504 30.300 -0.351 0.000 1.162 88 R HN 0.229 nan 8.270 nan 0.000 0.465 89 Y N 0.171 120.382 120.300 -0.148 0.000 2.534 89 Y HA 0.312 4.862 4.550 0.000 0.000 0.345 89 Y C -0.679 175.120 175.900 -0.168 0.000 1.031 89 Y CA -1.115 56.882 58.100 -0.171 0.000 1.022 89 Y CB 1.085 39.485 38.460 -0.101 0.000 1.292 89 Y HN 0.383 nan 8.280 nan 0.000 0.459 90 Y N 1.236 121.549 120.300 0.022 0.000 2.359 90 Y HA 0.044 4.595 4.550 0.001 0.000 0.330 90 Y C 1.239 177.134 175.900 -0.009 0.000 1.143 90 Y CA -0.370 57.707 58.100 -0.038 0.000 1.318 90 Y CB 0.228 38.517 38.460 -0.285 0.000 1.234 90 Y HN 0.741 nan 8.280 nan 0.000 0.522 91 Y N 1.852 122.232 120.300 0.135 0.000 2.151 91 Y HA -0.399 4.152 4.550 0.001 0.000 0.284 91 Y C 2.209 178.145 175.900 0.059 0.000 1.166 91 Y CA 1.293 59.448 58.100 0.092 0.000 1.163 91 Y CB -0.298 38.247 38.460 0.142 0.000 0.974 91 Y HN 0.754 nan 8.280 nan 0.000 0.511 92 F N -0.529 119.607 119.950 0.311 0.000 2.269 92 F HA -0.040 4.488 4.527 0.001 0.000 0.301 92 F C 2.038 177.930 175.800 0.152 0.000 1.082 92 F CA 0.636 58.746 58.000 0.184 0.000 1.360 92 F CB -0.980 38.098 39.000 0.130 0.000 1.041 92 F HN -0.111 nan 8.300 nan 0.000 0.512 93 A N 0.951 123.379 122.820 -0.653 0.000 2.067 93 A HA 0.144 4.464 4.320 0.000 0.000 0.217 93 A C 2.188 179.700 177.584 -0.121 0.000 1.156 93 A CA 1.211 53.026 52.037 -0.370 0.000 0.683 93 A CB -0.777 17.979 19.000 -0.406 0.000 0.808 93 A HN 0.545 nan 8.150 nan 0.000 0.455 94 L N -0.743 120.419 121.223 -0.101 0.000 2.316 94 L HA 0.245 4.585 4.340 0.000 0.000 0.207 94 L C 0.462 177.300 176.870 -0.054 0.000 1.070 94 L CA -0.054 54.724 54.840 -0.103 0.000 0.820 94 L CB -0.265 41.705 42.059 -0.148 0.000 0.992 94 L HN 0.185 nan 8.230 nan 0.000 0.466 95 I N 0.961 121.525 120.570 -0.010 0.000 2.683 95 I HA 0.000 4.170 4.170 0.000 0.000 0.286 95 I C 1.336 177.473 176.117 0.034 0.000 1.175 95 I CA 1.107 62.417 61.300 0.017 0.000 1.429 95 I CB 0.515 38.557 38.000 0.071 0.000 1.371 95 I HN 0.419 nan 8.210 nan 0.000 0.569 96 G N 5.229 114.036 108.800 0.012 0.000 2.232 96 G HA2 -0.221 3.740 3.960 0.000 0.000 0.226 96 G HA3 -0.221 3.740 3.960 0.000 0.000 0.226 96 G C 0.222 175.120 174.900 -0.002 0.000 0.996 96 G CA -0.566 44.542 45.100 0.014 0.000 0.626 96 G HN 0.447 nan 8.290 nan 0.000 0.509 97 L N 3.100 124.315 121.223 -0.014 0.000 2.439 97 L HA 0.363 4.704 4.340 0.000 0.000 0.269 97 L C -1.318 175.528 176.870 -0.040 0.000 1.179 97 L CA -1.664 53.166 54.840 -0.018 0.000 0.828 97 L CB 0.506 42.547 42.059 -0.031 0.000 1.106 97 L HN 0.073 nan 8.230 nan 0.000 0.467 98 P HA 0.149 nan 4.420 nan 0.000 0.278 98 P C -0.965 176.243 177.300 -0.154 0.000 1.238 98 P CA -0.280 62.749 63.100 -0.118 0.000 0.794 98 P CB 1.589 33.245 31.700 -0.073 0.000 0.955 99 V N 3.938 123.668 119.914 -0.307 0.000 2.459 99 V HA 0.333 4.453 4.120 0.000 0.000 0.295 99 V C -0.448 175.390 176.094 -0.426 0.000 1.029 99 V CA -0.368 61.786 62.300 -0.244 0.000 0.874 99 V CB 0.728 32.453 31.823 -0.162 0.000 0.985 99 V HN 0.426 nan 8.190 nan 0.000 0.438 100 Y N 2.638 122.775 120.300 -0.270 0.000 2.468 100 Y HA 0.732 5.282 4.550 0.000 0.000 0.342 100 Y C -0.089 175.803 175.900 -0.013 0.000 1.021 100 Y CA -1.018 56.971 58.100 -0.184 0.000 1.079 100 Y CB 2.264 40.552 38.460 -0.286 0.000 1.226 100 Y HN 0.322 nan 8.280 nan 0.000 0.460 101 V N 2.807 122.832 119.914 0.184 0.000 2.482 101 V HA 0.266 4.386 4.120 0.000 0.000 0.295 101 V C -0.670 175.529 176.094 0.175 0.000 1.026 101 V CA -1.237 61.175 62.300 0.185 0.000 0.856 101 V CB 1.409 33.314 31.823 0.136 0.000 1.001 101 V HN 0.848 nan 8.190 nan 0.000 0.424 102 E N 3.619 123.924 120.200 0.176 0.000 2.297 102 E HA -0.265 4.085 4.350 0.000 0.000 0.228 102 E C 1.277 177.961 176.600 0.140 0.000 1.213 102 E CA 1.076 57.553 56.400 0.129 0.000 0.712 102 E CB -1.379 28.375 29.700 0.090 0.000 1.202 102 E HN 1.652 nan 8.360 nan 0.000 0.376 103 G N -0.169 108.750 108.800 0.199 0.000 2.168 103 G HA2 -0.390 3.571 3.960 0.000 0.000 0.263 103 G HA3 -0.390 3.571 3.960 0.000 0.000 0.263 103 G C 0.299 175.363 174.900 0.273 0.000 0.977 103 G CA 0.880 46.090 45.100 0.183 0.000 0.659 103 G HN 0.351 nan 8.290 nan 0.000 0.533 104 R N -0.150 120.525 120.500 0.292 0.000 2.599 104 R HA 0.509 4.850 4.340 0.000 0.000 0.295 104 R C 0.126 176.455 176.300 0.049 0.000 0.963 104 R CA -0.725 55.499 56.100 0.206 0.000 0.883 104 R CB 1.343 31.690 30.300 0.078 0.000 1.171 104 R HN 0.310 nan 8.270 nan 0.000 0.450 105 Q N 2.156 121.839 119.800 -0.195 0.000 2.286 105 Q HA 0.088 4.428 4.340 0.000 0.000 0.267 105 Q C 0.573 176.363 176.000 -0.351 0.000 1.028 105 Q CA -0.138 55.287 55.803 -0.629 0.000 0.901 105 Q CB 0.990 29.363 28.738 -0.608 0.000 1.183 105 Q HN 0.666 nan 8.270 nan 0.000 0.392 106 V N 0.735 120.425 119.914 -0.373 0.000 3.570 106 V HA 0.589 4.709 4.120 0.000 0.000 0.257 106 V C 0.500 176.405 176.094 -0.314 0.000 1.272 106 V CA 0.795 62.909 62.300 -0.309 0.000 1.079 106 V CB 0.501 32.105 31.823 -0.365 0.000 0.829 106 V HN 0.710 nan 8.190 nan 0.000 0.454 107 G N -0.255 108.349 108.800 -0.326 0.000 2.650 107 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 107 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 107 G C -1.854 172.916 174.900 -0.217 0.000 1.270 107 G CA -0.036 44.913 45.100 -0.251 0.000 0.810 107 G HN 0.324 nan 8.290 nan 0.000 0.493 108 E N -0.520 119.589 120.200 -0.151 0.000 2.321 108 E HA 0.453 4.803 4.350 0.000 0.000 0.281 108 E C -1.238 175.316 176.600 -0.078 0.000 0.910 108 E CA -0.634 55.699 56.400 -0.111 0.000 0.770 108 E CB 2.581 32.228 29.700 -0.089 0.000 1.225 108 E HN 0.313 nan 8.360 nan 0.000 0.417 109 V N 4.900 124.776 119.914 -0.064 0.000 2.479 109 V HA 0.014 4.134 4.120 0.000 0.000 0.281 109 V C 1.270 177.345 176.094 -0.031 0.000 1.031 109 V CA 0.324 62.595 62.300 -0.048 0.000 1.038 109 V CB 0.733 32.523 31.823 -0.055 0.000 0.981 109 V HN 0.643 nan 8.190 nan 0.000 0.478 110 V N 0.401 120.301 119.914 -0.024 0.000 3.621 110 V HA 0.456 4.576 4.120 0.000 0.000 0.263 110 V C 0.295 176.391 176.094 0.005 0.000 1.272 110 V CA 0.618 62.914 62.300 -0.007 0.000 1.080 110 V CB 0.353 32.172 31.823 -0.008 0.000 0.816 110 V HN 0.825 nan 8.190 nan 0.000 0.451 111 D N -1.373 119.022 120.400 -0.008 0.000 2.755 111 D HA 0.502 5.143 4.640 0.000 0.000 0.277 111 D C -1.726 174.543 176.300 -0.052 0.000 1.261 111 D CA -0.392 53.608 54.000 0.000 0.000 0.759 111 D CB 1.671 42.485 40.800 0.024 0.000 1.279 111 D HN 0.121 nan 8.370 nan 0.000 0.420 112 I N 1.410 121.937 120.570 -0.072 0.000 2.569 112 I HA 0.399 4.569 4.170 0.000 0.000 0.290 112 I C -1.110 174.992 176.117 -0.026 0.000 1.088 112 I CA -1.078 60.103 61.300 -0.199 0.000 1.047 112 I CB 2.033 39.609 38.000 -0.707 0.000 1.237 112 I HN 0.303 nan 8.210 nan 0.000 0.421 113 L N 5.824 127.045 121.223 -0.002 0.000 2.282 113 L HA 0.477 4.817 4.340 0.000 0.000 0.288 113 L C -0.402 176.535 176.870 0.112 0.000 1.033 113 L CA 0.034 54.920 54.840 0.077 0.000 0.807 113 L CB 1.207 43.293 42.059 0.045 0.000 1.209 113 L HN 0.436 nan 8.230 nan 0.000 0.423 114 D N 4.169 124.677 120.400 0.181 0.000 2.352 114 D HA 0.300 4.940 4.640 0.000 0.000 0.245 114 D C 0.470 176.827 176.300 0.094 0.000 1.224 114 D CA 0.253 54.359 54.000 0.175 0.000 0.879 114 D CB 1.539 42.441 40.800 0.170 0.000 1.057 114 D HN 0.697 nan 8.370 nan 0.000 0.491 115 A N 2.898 125.761 122.820 0.071 0.000 2.337 115 A HA 0.496 4.816 4.320 0.000 0.000 0.227 115 A C 1.664 179.272 177.584 0.040 0.000 1.259 115 A CA 0.646 52.711 52.037 0.046 0.000 0.870 115 A CB -0.301 18.718 19.000 0.033 0.000 0.927 115 A HN 0.847 nan 8.150 nan 0.000 0.497 116 G N -0.314 108.514 108.800 0.048 0.000 4.655 116 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 116 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 116 G C 1.684 176.604 174.900 0.034 0.000 1.403 116 G CA 1.086 46.209 45.100 0.038 0.000 0.931 116 G HN 1.451 nan 8.290 nan 0.000 0.654 117 A N 0.272 123.108 122.820 0.026 0.000 1.898 117 A HA 0.391 4.711 4.320 0.000 0.000 0.216 117 A C 1.453 179.050 177.584 0.022 0.000 1.181 117 A CA 2.315 54.364 52.037 0.020 0.000 0.620 117 A CB -0.156 18.852 19.000 0.013 0.000 0.819 117 A HN 0.748 nan 8.150 nan 0.000 0.442 118 Q N -1.005 118.809 119.800 0.024 0.000 2.552 118 Q HA 0.434 4.775 4.340 0.000 0.000 0.289 118 Q C -1.705 174.317 176.000 0.038 0.000 1.097 118 Q CA -0.949 54.867 55.803 0.021 0.000 0.812 118 Q CB 1.472 30.211 28.738 0.001 0.000 1.460 118 Q HN 0.332 nan 8.270 nan 0.000 0.452 119 D N 0.823 121.239 120.400 0.027 0.000 2.256 119 D HA 0.383 5.023 4.640 0.000 0.000 0.246 119 D C -1.075 175.208 176.300 -0.029 0.000 1.042 119 D CA -0.296 53.716 54.000 0.019 0.000 0.841 119 D CB 2.383 43.187 40.800 0.005 0.000 1.223 119 D HN 0.081 nan 8.370 nan 0.000 0.470 120 V N 3.140 123.033 119.914 -0.034 0.000 2.357 120 V HA 0.257 4.377 4.120 0.000 0.000 0.284 120 V C 0.364 176.424 176.094 -0.058 0.000 1.018 120 V CA -0.771 61.510 62.300 -0.032 0.000 0.841 120 V CB 1.474 33.296 31.823 -0.002 0.000 0.991 120 V HN 0.344 nan 8.190 nan 0.000 0.437 121 L N 5.710 126.901 121.223 -0.053 0.000 2.367 121 L HA 0.399 4.739 4.340 0.000 0.000 0.275 121 L C -0.356 176.509 176.870 -0.009 0.000 1.129 121 L CA -0.178 54.629 54.840 -0.054 0.000 0.839 121 L CB 0.586 42.622 42.059 -0.038 0.000 1.133 121 L HN 0.402 nan 8.230 nan 0.000 0.453 122 I N 5.130 125.690 120.570 -0.017 0.000 2.330 122 I HA 0.395 4.566 4.170 0.000 0.000 0.289 122 I C 0.111 176.228 176.117 0.000 0.000 1.001 122 I CA -0.261 61.042 61.300 0.006 0.000 1.193 122 I CB 1.241 39.242 38.000 0.002 0.000 1.345 122 I HN 0.464 nan 8.210 nan 0.000 0.461 123 I N 5.686 126.265 120.570 0.016 0.000 2.441 123 I HA 0.404 4.574 4.170 0.000 0.000 0.295 123 I C 0.180 176.273 176.117 -0.040 0.000 0.994 123 I CA -0.928 60.362 61.300 -0.017 0.000 1.144 123 I CB 1.846 39.840 38.000 -0.010 0.000 1.314 123 I HN 0.426 nan 8.210 nan 0.000 0.445 124 R N 4.052 124.515 120.500 -0.062 0.000 2.346 124 R HA 0.537 4.877 4.340 0.000 0.000 0.311 124 R C -0.122 176.117 176.300 -0.101 0.000 0.983 124 R CA -0.392 55.669 56.100 -0.065 0.000 0.880 124 R CB 1.355 31.626 30.300 -0.050 0.000 1.100 124 R HN 0.760 nan 8.270 nan 0.000 0.453 125 G N 2.416 111.154 108.800 -0.103 0.000 2.554 125 G HA2 0.382 4.342 3.960 0.000 0.000 0.238 125 G HA3 0.382 4.342 3.960 0.000 0.000 0.238 125 G C -0.613 174.222 174.900 -0.109 0.000 1.259 125 G CA 0.055 45.078 45.100 -0.128 0.000 0.843 125 G HN 0.622 nan 8.290 nan 0.000 0.582 126 V N -0.356 119.483 119.914 -0.125 0.000 2.864 126 V HA 0.996 5.117 4.120 0.000 0.000 0.314 126 V C 0.454 176.491 176.094 -0.094 0.000 1.073 126 V CA -0.153 62.084 62.300 -0.105 0.000 0.956 126 V CB 1.026 32.774 31.823 -0.124 0.000 1.023 126 V HN 2.484 nan 8.190 nan 0.000 0.435 127 G N 2.077 110.834 108.800 -0.071 0.000 2.777 127 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 127 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 127 G C 0.013 174.883 174.900 -0.050 0.000 1.177 127 G CA 0.045 45.110 45.100 -0.059 0.000 0.775 127 G HN 1.021 nan 8.290 nan 0.000 0.613 128 E N 0.802 120.979 120.200 -0.039 0.000 2.169 128 E HA -0.239 4.112 4.350 0.000 0.000 0.202 128 E C 2.407 178.987 176.600 -0.033 0.000 1.016 128 E CA 1.792 58.173 56.400 -0.032 0.000 0.817 128 E CB -0.047 29.638 29.700 -0.025 0.000 0.736 128 E HN 0.707 nan 8.360 nan 0.000 0.462 129 R N 0.114 120.592 120.500 -0.037 0.000 2.090 129 R HA 0.001 4.341 4.340 0.000 0.000 0.228 129 R C 2.262 178.536 176.300 -0.044 0.000 1.110 129 R CA 0.811 56.890 56.100 -0.036 0.000 0.973 129 R CB 0.063 30.342 30.300 -0.035 0.000 0.869 129 R HN 0.154 nan 8.270 nan 0.000 0.440 130 L N -0.642 120.545 121.223 -0.059 0.000 2.470 130 L HA 0.192 4.532 4.340 0.000 0.000 0.219 130 L C 2.488 179.318 176.870 -0.067 0.000 1.071 130 L CA -0.017 54.780 54.840 -0.072 0.000 0.850 130 L CB -0.302 41.693 42.059 -0.106 0.000 1.040 130 L HN 0.137 nan 8.230 nan 0.000 0.475 131 R N 0.964 121.427 120.500 -0.061 0.000 2.154 131 R HA -0.200 4.140 4.340 0.000 0.000 0.248 131 R C 0.328 176.603 176.300 -0.041 0.000 1.155 131 R CA 1.725 57.793 56.100 -0.053 0.000 0.979 131 R CB -0.037 30.236 30.300 -0.045 0.000 0.869 131 R HN 0.350 nan 8.270 nan 0.000 0.452 132 D N 0.367 120.747 120.400 -0.035 0.000 2.525 132 D HA 0.082 4.722 4.640 0.000 0.000 0.229 132 D C -0.014 176.272 176.300 -0.022 0.000 1.202 132 D CA -0.012 53.973 54.000 -0.025 0.000 0.828 132 D CB 0.405 41.193 40.800 -0.021 0.000 1.008 132 D HN 0.089 nan 8.370 nan 0.000 0.493 133 R N 0.485 120.969 120.500 -0.027 0.000 2.606 133 R HA 0.675 5.015 4.340 0.000 0.000 0.249 133 R C 0.381 176.673 176.300 -0.014 0.000 1.127 133 R CA -0.673 55.415 56.100 -0.020 0.000 1.133 133 R CB 0.280 30.565 30.300 -0.026 0.000 1.243 133 R HN -0.053 nan 8.270 nan 0.000 0.558 134 A N 0.651 123.470 122.820 -0.003 0.000 2.327 134 A HA 0.182 4.502 4.320 0.000 0.000 0.255 134 A C -0.166 177.421 177.584 0.006 0.000 1.099 134 A CA -0.296 51.744 52.037 0.004 0.000 0.801 134 A CB 0.043 19.050 19.000 0.013 0.000 1.062 134 A HN 0.588 nan 8.150 nan 0.000 0.496 135 E N 0.094 120.301 120.200 0.011 0.000 2.383 135 E HA 0.287 4.637 4.350 0.000 0.000 0.264 135 E C -0.481 176.146 176.600 0.045 0.000 1.050 135 E CA 0.108 56.518 56.400 0.016 0.000 0.896 135 E CB 0.568 30.277 29.700 0.015 0.000 0.982 135 E HN 0.472 nan 8.360 nan 0.000 0.424 136 R N 1.751 122.292 120.500 0.068 0.000 2.460 136 R HA 0.423 4.763 4.340 0.000 0.000 0.303 136 R C -0.988 175.397 176.300 0.143 0.000 0.968 136 R CA -0.850 55.343 56.100 0.156 0.000 0.889 136 R CB 0.772 31.248 30.300 0.293 0.000 1.123 136 R HN 0.221 nan 8.270 nan 0.000 0.455 137 L N 2.348 123.643 121.223 0.120 0.000 2.334 137 L HA 0.581 4.921 4.340 0.000 0.000 0.276 137 L C -0.750 176.163 176.870 0.072 0.000 1.014 137 L CA -0.634 54.253 54.840 0.078 0.000 0.815 137 L CB 2.121 44.206 42.059 0.045 0.000 1.268 137 L HN 0.316 nan 8.230 nan 0.000 0.428 138 V N 3.003 122.954 119.914 0.062 0.000 2.711 138 V HA 0.418 4.538 4.120 0.000 0.000 0.304 138 V C -2.473 173.627 176.094 0.009 0.000 1.097 138 V CA -1.514 60.817 62.300 0.052 0.000 0.906 138 V CB 2.343 34.224 31.823 0.097 0.000 1.015 138 V HN 0.543 nan 8.190 nan 0.000 0.427 139 P HA 0.135 nan 4.420 nan 0.000 0.271 139 P C 0.576 177.817 177.300 -0.098 0.000 1.226 139 P CA -0.122 62.945 63.100 -0.054 0.000 0.765 139 P CB 0.887 32.547 31.700 -0.066 0.000 0.835 140 L N 4.514 125.693 121.223 -0.074 0.000 2.046 140 L HA -0.189 4.151 4.340 0.000 0.000 0.208 140 L C 1.573 178.390 176.870 -0.089 0.000 1.077 140 L CA 2.144 56.940 54.840 -0.075 0.000 0.747 140 L CB -1.069 40.958 42.059 -0.054 0.000 0.896 140 L HN 0.265 nan 8.230 nan 0.000 0.432 141 Q N 0.734 120.486 119.800 -0.081 0.000 2.482 141 Q HA 0.282 4.622 4.340 0.000 0.000 0.209 141 Q C 0.656 176.561 176.000 -0.157 0.000 0.961 141 Q CA 0.579 56.332 55.803 -0.083 0.000 0.945 141 Q CB -0.650 28.059 28.738 -0.048 0.000 1.012 141 Q HN 0.576 nan 8.270 nan 0.000 0.515 142 A N 1.905 124.557 122.820 -0.279 0.000 2.462 142 A HA 0.166 4.486 4.320 0.000 0.000 0.243 142 A C -1.254 176.051 177.584 -0.466 0.000 1.076 142 A CA -1.006 50.725 52.037 -0.510 0.000 0.773 142 A CB 0.071 18.426 19.000 -1.075 0.000 1.010 142 A HN 0.114 nan 8.150 nan 0.000 0.493 143 P HA -0.155 nan 4.420 nan 0.000 0.222 143 P C 0.497 177.737 177.300 -0.100 0.000 1.147 143 P CA 1.439 64.449 63.100 -0.150 0.000 0.790 143 P CB -0.152 31.523 31.700 -0.041 0.000 0.780 144 Y N -1.551 118.747 120.300 -0.003 0.000 2.462 144 Y HA 0.455 5.005 4.550 0.000 0.000 0.293 144 Y C 0.265 176.176 175.900 0.018 0.000 1.195 144 Y CA -1.079 57.022 58.100 0.001 0.000 1.276 144 Y CB -0.896 37.554 38.460 -0.017 0.000 1.082 144 Y HN -0.348 nan 8.280 nan 0.000 0.514 145 V N 2.678 122.538 119.914 -0.090 0.000 2.495 145 V HA 0.515 4.635 4.120 0.000 0.000 0.298 145 V C -0.355 175.745 176.094 0.010 0.000 1.031 145 V CA -1.140 61.157 62.300 -0.005 0.000 0.871 145 V CB 1.863 33.630 31.823 -0.093 0.000 0.988 145 V HN 0.281 nan 8.190 nan 0.000 0.432 146 R N 3.020 123.561 120.500 0.070 0.000 2.621 146 R HA 0.749 5.089 4.340 0.000 0.000 0.292 146 R C -1.572 174.763 176.300 0.058 0.000 0.969 146 R CA -0.761 55.373 56.100 0.058 0.000 0.887 146 R CB 2.546 32.883 30.300 0.062 0.000 1.180 146 R HN 0.477 nan 8.270 nan 0.000 0.450 147 V N 2.290 122.200 119.914 -0.006 0.000 2.398 147 V HA 0.316 4.436 4.120 0.000 0.000 0.286 147 V C 0.096 176.168 176.094 -0.037 0.000 1.026 147 V CA -0.457 61.783 62.300 -0.100 0.000 0.868 147 V CB 1.423 33.015 31.823 -0.384 0.000 0.982 147 V HN 0.764 nan 8.190 nan 0.000 0.443 148 E N 2.684 122.885 120.200 0.002 0.000 2.355 148 E HA 0.445 4.795 4.350 0.000 0.000 0.261 148 E C -0.700 175.903 176.600 0.005 0.000 0.943 148 E CA -0.867 55.549 56.400 0.026 0.000 0.806 148 E CB 1.794 31.541 29.700 0.078 0.000 1.286 148 E HN 0.716 nan 8.360 nan 0.000 0.424 149 E N 0.184 120.397 120.200 0.022 0.000 2.220 149 E HA 0.220 4.570 4.350 0.000 0.000 0.272 149 E C 0.211 176.825 176.600 0.025 0.000 1.099 149 E CA 0.770 57.185 56.400 0.026 0.000 0.907 149 E CB 0.401 30.122 29.700 0.034 0.000 1.022 149 E HN 0.812 nan 8.360 nan 0.000 0.428 150 G N 2.952 111.762 108.800 0.017 0.000 2.176 150 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 150 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 150 G C 0.138 175.064 174.900 0.042 0.000 0.979 150 G CA 0.221 45.339 45.100 0.029 0.000 0.641 150 G HN 0.812 nan 8.290 nan 0.000 0.530 151 S N -1.403 114.317 115.700 0.033 0.000 2.595 151 S HA 0.773 5.243 4.470 0.000 0.000 0.270 151 S C -1.049 173.558 174.600 0.012 0.000 1.145 151 S CA -0.751 57.477 58.200 0.047 0.000 0.825 151 S CB 2.097 65.337 63.200 0.066 0.000 1.107 151 S HN 0.849 nan 8.310 nan 0.000 0.461 152 I N 1.645 122.189 120.570 -0.044 0.000 2.608 152 I HA 0.507 4.677 4.170 0.000 0.000 0.295 152 I C -0.770 175.269 176.117 -0.130 0.000 1.049 152 I CA -0.651 60.633 61.300 -0.026 0.000 1.063 152 I CB 2.087 40.062 38.000 -0.041 0.000 1.248 152 I HN 0.677 nan 8.210 nan 0.000 0.424 153 H N 4.649 123.776 119.070 0.096 0.000 2.600 153 H HA 0.606 5.162 4.556 0.000 0.000 0.357 153 H C -1.216 174.196 175.328 0.140 0.000 1.106 153 H CA -0.685 55.444 56.048 0.136 0.000 1.193 153 H CB 2.769 32.582 29.762 0.085 0.000 1.594 153 H HN 0.174 nan 8.280 nan 0.000 0.526 154 V N 2.646 122.728 119.914 0.281 0.000 2.709 154 V HA 0.099 4.219 4.120 0.000 0.000 0.308 154 V C -0.366 175.882 176.094 0.255 0.000 1.062 154 V CA -0.946 61.526 62.300 0.286 0.000 0.901 154 V CB 2.348 34.384 31.823 0.354 0.000 1.003 154 V HN 0.723 nan 8.190 nan 0.000 0.425 155 D N 5.374 125.902 120.400 0.214 0.000 2.518 155 D HA 0.245 4.885 4.640 0.000 0.000 0.230 155 D C -2.328 173.967 176.300 -0.009 0.000 1.138 155 D CA -1.188 52.884 54.000 0.119 0.000 0.964 155 D CB 1.169 42.033 40.800 0.107 0.000 1.011 155 D HN 0.363 nan 8.370 nan 0.000 0.517 156 P HA -0.056 nan 4.420 nan 0.000 0.256 156 P C 0.548 177.691 177.300 -0.263 0.000 1.173 156 P CA 0.036 63.010 63.100 -0.210 0.000 0.768 156 P CB 0.350 32.062 31.700 0.020 0.000 0.758 157 I N 2.380 122.671 120.570 -0.465 0.000 2.764 157 I HA 0.434 4.604 4.170 0.000 0.000 0.294 157 I C -2.361 173.610 176.117 -0.244 0.000 1.045 157 I CA -3.201 57.887 61.300 -0.354 0.000 1.340 157 I CB -0.295 37.426 38.000 -0.465 0.000 1.436 157 I HN 0.075 nan 8.210 nan 0.000 0.567 158 P HA 0.122 nan 4.420 nan 0.000 0.264 158 P C 0.696 177.930 177.300 -0.109 0.000 1.193 158 P CA 1.116 64.155 63.100 -0.101 0.000 0.763 158 P CB 0.733 32.391 31.700 -0.069 0.000 0.810 159 G N 2.006 110.758 108.800 -0.081 0.000 2.241 159 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 159 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 159 G C 0.749 175.587 174.900 -0.102 0.000 0.998 159 G CA 0.307 45.366 45.100 -0.069 0.000 0.621 159 G HN 0.541 nan 8.290 nan 0.000 0.519 160 L N 0.250 121.349 121.223 -0.208 0.000 1.956 160 L HA 0.263 4.603 4.340 0.000 0.000 0.216 160 L C 1.449 178.164 176.870 -0.259 0.000 1.073 160 L CA 2.199 56.834 54.840 -0.341 0.000 0.762 160 L CB -0.513 41.155 42.059 -0.653 0.000 0.889 160 L HN 0.198 nan 8.230 nan 0.000 0.433 161 F N 1.143 121.075 119.950 -0.030 0.000 2.560 161 F HA 0.355 4.882 4.527 0.000 0.000 0.338 161 F C 0.043 175.830 175.800 -0.022 0.000 1.201 161 F CA -0.985 57.002 58.000 -0.021 0.000 1.291 161 F CB -0.658 38.328 39.000 -0.022 0.000 1.627 161 F HN 0.116 nan 8.300 nan 0.000 0.588 162 D N 0.000 120.471 120.400 0.118 0.000 6.856 162 D HA 0.000 4.640 4.640 0.000 0.000 0.175 162 D CA 0.000 54.040 54.000 0.066 0.000 0.868 162 D CB 0.000 40.820 40.800 0.033 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683