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 2w9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE QIFVKTLTGK TITLEVEPSD TIENVKAKIQ DKEGIPPDQQ RLIFAGKQLE DATA SEQUENCE DGRTLSDYNI QKESTLHLVL RLRGGMQIFV KTLTGKTITL EVEPSDTIEN DATA SEQUENCE VKAKIQDKEG IPPDQQRLIF AGKQLEDGRT LSDYNIQKES TLHLVLRL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.748 176.000 -0.420 0.000 1.003 2 Q CA 0.000 55.624 55.803 -0.298 0.000 1.022 2 Q CB 0.000 28.527 28.738 -0.352 0.000 1.108 3 I N -2.530 117.775 120.570 -0.441 0.000 3.067 3 I HA 0.750 4.920 4.170 0.000 0.000 0.312 3 I C -1.149 174.635 176.117 -0.555 0.000 1.073 3 I CA -1.099 59.927 61.300 -0.456 0.000 1.016 3 I CB 1.534 39.395 38.000 -0.233 0.000 1.227 3 I HN 0.343 nan 8.210 nan 0.000 0.456 4 F N 2.165 122.087 119.950 -0.045 0.000 2.469 4 F HA 0.664 5.191 4.527 0.000 0.000 0.332 4 F C -0.181 175.577 175.800 -0.070 0.000 1.103 4 F CA -0.928 57.043 58.000 -0.049 0.000 0.979 4 F CB 2.080 41.054 39.000 -0.043 0.000 1.137 4 F HN 0.089 nan 8.300 nan 0.000 0.463 5 V N 2.887 122.874 119.914 0.121 0.000 2.409 5 V HA 0.314 4.434 4.120 0.000 0.000 0.291 5 V C -0.292 175.804 176.094 0.004 0.000 1.020 5 V CA -1.149 61.167 62.300 0.027 0.000 0.848 5 V CB 1.630 33.461 31.823 0.012 0.000 0.990 5 V HN 0.518 nan 8.190 nan 0.000 0.430 6 K N 4.095 124.447 120.400 -0.081 0.000 2.278 6 K HA 0.282 4.602 4.320 0.000 0.000 0.289 6 K C 0.706 177.301 176.600 -0.008 0.000 1.080 6 K CA 0.015 56.257 56.287 -0.075 0.000 0.934 6 K CB 0.226 32.617 32.500 -0.181 0.000 1.093 6 K HN 0.941 nan 8.250 nan 0.000 0.459 7 T N 0.380 114.939 114.554 0.008 0.000 2.729 7 T HA 0.126 4.476 4.350 0.000 0.000 0.298 7 T C 1.398 176.115 174.700 0.028 0.000 1.013 7 T CA -0.462 61.650 62.100 0.020 0.000 0.957 7 T CB 0.390 69.269 68.868 0.017 0.000 1.130 7 T HN 0.470 nan 8.240 nan 0.000 0.526 8 L N 0.487 121.726 121.223 0.027 0.000 2.395 8 L HA 0.045 4.385 4.340 0.000 0.000 0.218 8 L C 3.011 179.895 176.870 0.024 0.000 1.130 8 L CA 1.137 55.994 54.840 0.028 0.000 0.826 8 L CB -0.924 41.150 42.059 0.026 0.000 0.941 8 L HN 0.952 nan 8.230 nan 0.000 0.451 9 T N -3.759 110.807 114.554 0.020 0.000 2.985 9 T HA 0.125 4.475 4.350 0.000 0.000 0.266 9 T C 1.565 176.274 174.700 0.016 0.000 1.076 9 T CA 0.899 63.009 62.100 0.016 0.000 1.135 9 T CB 0.381 69.256 68.868 0.013 0.000 0.890 9 T HN 0.457 nan 8.240 nan 0.000 0.480 10 G N 0.981 109.792 108.800 0.018 0.000 2.284 10 G HA2 -0.146 3.814 3.960 0.000 0.000 0.201 10 G HA3 -0.146 3.814 3.960 0.000 0.000 0.201 10 G C 0.220 175.124 174.900 0.008 0.000 0.998 10 G CA -0.305 44.805 45.100 0.017 0.000 0.651 10 G HN 0.524 nan 8.290 nan 0.000 0.489 11 K N 0.757 121.160 120.400 0.006 0.000 2.132 11 K HA 0.558 4.878 4.320 0.000 0.000 0.240 11 K C -0.324 176.274 176.600 -0.004 0.000 1.036 11 K CA 0.318 56.605 56.287 -0.001 0.000 0.888 11 K CB 0.297 32.800 32.500 0.005 0.000 1.071 11 K HN 0.131 nan 8.250 nan 0.000 0.502 12 T N 1.524 116.074 114.554 -0.006 0.000 2.840 12 T HA 0.455 4.806 4.350 0.000 0.000 0.287 12 T C 0.106 174.840 174.700 0.056 0.000 0.991 12 T CA -0.726 61.377 62.100 0.006 0.000 0.964 12 T CB 0.496 69.331 68.868 -0.056 0.000 0.954 12 T HN 0.482 nan 8.240 nan 0.000 0.438 13 I N 0.342 120.963 120.570 0.085 0.000 2.577 13 I HA 0.747 4.917 4.170 0.000 0.000 0.305 13 I C -0.161 176.062 176.117 0.177 0.000 0.986 13 I CA -0.764 60.596 61.300 0.101 0.000 1.189 13 I CB 1.591 39.621 38.000 0.050 0.000 1.355 13 I HN 0.341 nan 8.210 nan 0.000 0.476 14 T N 5.758 120.395 114.554 0.139 0.000 2.829 14 T HA 0.647 4.997 4.350 0.000 0.000 0.282 14 T C -0.250 174.420 174.700 -0.051 0.000 0.990 14 T CA -0.501 61.620 62.100 0.035 0.000 1.028 14 T CB 1.345 70.239 68.868 0.042 0.000 0.951 14 T HN 0.392 nan 8.240 nan 0.000 0.460 15 L N 2.205 123.349 121.223 -0.131 0.000 2.362 15 L HA 0.523 4.863 4.340 0.000 0.000 0.275 15 L C -0.050 176.740 176.870 -0.133 0.000 0.998 15 L CA -1.118 53.661 54.840 -0.102 0.000 0.820 15 L CB 2.052 44.061 42.059 -0.083 0.000 1.270 15 L HN 0.533 nan 8.230 nan 0.000 0.415 16 E N 2.944 123.088 120.200 -0.094 0.000 2.180 16 E HA 0.415 4.765 4.350 0.000 0.000 0.283 16 E C -0.786 175.769 176.600 -0.075 0.000 1.061 16 E CA -0.304 56.044 56.400 -0.087 0.000 0.861 16 E CB 0.920 30.583 29.700 -0.061 0.000 1.056 16 E HN 0.372 nan 8.360 nan 0.000 0.407 17 V N 0.611 120.475 119.914 -0.084 0.000 3.156 17 V HA 0.679 4.799 4.120 0.000 0.000 0.311 17 V C -0.383 175.675 176.094 -0.060 0.000 1.208 17 V CA -0.950 61.308 62.300 -0.071 0.000 1.063 17 V CB 2.018 33.790 31.823 -0.085 0.000 1.098 17 V HN 0.636 nan 8.190 nan 0.000 0.452 18 E N 0.450 120.620 120.200 -0.049 0.000 2.288 18 E HA 0.444 4.794 4.350 0.000 0.000 0.268 18 E C -2.307 174.271 176.600 -0.038 0.000 0.885 18 E CA -1.898 54.478 56.400 -0.040 0.000 0.767 18 E CB 2.712 32.394 29.700 -0.030 0.000 1.220 18 E HN 0.505 nan 8.360 nan 0.000 0.427 19 P HA -0.167 nan 4.420 nan 0.000 0.217 19 P C 0.626 177.912 177.300 -0.023 0.000 1.148 19 P CA 1.371 64.453 63.100 -0.030 0.000 0.834 19 P CB 0.282 31.968 31.700 -0.024 0.000 0.783 20 S N -2.058 113.630 115.700 -0.020 0.000 2.556 20 S HA 0.046 4.516 4.470 0.000 0.000 0.216 20 S C 0.418 175.011 174.600 -0.012 0.000 0.970 20 S CA -0.159 58.031 58.200 -0.016 0.000 0.912 20 S CB -0.520 62.671 63.200 -0.016 0.000 0.790 20 S HN 0.176 nan 8.310 nan 0.000 0.504 21 D N 4.137 124.528 120.400 -0.015 0.000 2.531 21 D HA 0.024 4.664 4.640 0.000 0.000 0.239 21 D C 0.796 177.097 176.300 0.002 0.000 1.144 21 D CA 0.690 54.683 54.000 -0.012 0.000 0.869 21 D CB 0.805 41.592 40.800 -0.022 0.000 1.160 21 D HN 0.341 nan 8.370 nan 0.000 0.484 22 T N -0.049 114.509 114.554 0.008 0.000 2.766 22 T HA 0.113 4.463 4.350 0.000 0.000 0.295 22 T C 1.863 176.582 174.700 0.031 0.000 1.024 22 T CA -0.917 61.198 62.100 0.026 0.000 1.018 22 T CB 0.865 69.746 68.868 0.021 0.000 1.002 22 T HN 0.141 nan 8.240 nan 0.000 0.532 23 I N 0.287 120.892 120.570 0.058 0.000 2.394 23 I HA -0.059 4.111 4.170 0.000 0.000 0.251 23 I C 2.566 178.696 176.117 0.022 0.000 1.136 23 I CA 1.152 62.477 61.300 0.043 0.000 1.425 23 I CB -1.470 36.573 38.000 0.072 0.000 1.079 23 I HN 0.841 nan 8.210 nan 0.000 0.425 24 E N 1.052 121.268 120.200 0.026 0.000 2.058 24 E HA -0.246 4.104 4.350 0.000 0.000 0.194 24 E C 1.943 178.547 176.600 0.007 0.000 0.997 24 E CA 1.605 58.014 56.400 0.016 0.000 0.801 24 E CB -0.055 29.655 29.700 0.017 0.000 0.746 24 E HN 0.587 nan 8.360 nan 0.000 0.450 25 N N -0.428 118.275 118.700 0.004 0.000 2.120 25 N HA -0.167 4.574 4.740 0.000 0.000 0.188 25 N C 1.902 177.406 175.510 -0.009 0.000 1.024 25 N CA 1.194 54.242 53.050 -0.003 0.000 0.852 25 N CB 0.054 38.537 38.487 -0.006 0.000 1.003 25 N HN -0.023 nan 8.380 nan 0.000 0.424 26 V N 1.813 121.720 119.914 -0.012 0.000 2.295 26 V HA -0.245 3.876 4.120 0.000 0.000 0.246 26 V C 2.041 178.127 176.094 -0.013 0.000 1.049 26 V CA 1.641 63.929 62.300 -0.021 0.000 1.024 26 V CB -0.446 31.358 31.823 -0.031 0.000 0.648 26 V HN 0.289 nan 8.190 nan 0.000 0.447 27 K N 0.309 120.706 120.400 -0.006 0.000 2.103 27 K HA -0.170 4.150 4.320 0.000 0.000 0.207 27 K C 2.300 178.899 176.600 -0.001 0.000 1.048 27 K CA 1.490 57.776 56.287 -0.001 0.000 0.930 27 K CB -0.432 32.071 32.500 0.005 0.000 0.716 27 K HN 0.501 nan 8.250 nan 0.000 0.444 28 A N 2.024 124.843 122.820 -0.002 0.000 1.877 28 A HA -0.216 4.104 4.320 0.000 0.000 0.216 28 A C 1.923 179.504 177.584 -0.004 0.000 1.186 28 A CA 1.634 53.669 52.037 -0.002 0.000 0.620 28 A CB -0.348 18.651 19.000 -0.003 0.000 0.822 28 A HN 0.194 nan 8.150 nan 0.000 0.443 29 K N -0.271 120.124 120.400 -0.009 0.000 2.044 29 K HA -0.150 4.170 4.320 0.000 0.000 0.210 29 K C 1.781 178.377 176.600 -0.007 0.000 1.049 29 K CA 1.835 58.115 56.287 -0.011 0.000 0.927 29 K CB -0.500 31.988 32.500 -0.020 0.000 0.713 29 K HN 0.553 nan 8.250 nan 0.000 0.443 30 I N 1.275 121.841 120.570 -0.006 0.000 2.208 30 I HA -0.341 3.829 4.170 0.000 0.000 0.245 30 I C 2.894 179.013 176.117 0.003 0.000 1.097 30 I CA 1.410 62.710 61.300 -0.001 0.000 1.363 30 I CB -0.371 37.630 38.000 0.001 0.000 1.051 30 I HN 0.333 nan 8.210 nan 0.000 0.413 31 Q N 1.086 120.887 119.800 0.002 0.000 2.167 31 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 31 Q C 1.534 177.536 176.000 0.003 0.000 0.970 31 Q CA 2.005 57.810 55.803 0.004 0.000 0.855 31 Q CB -0.002 28.739 28.738 0.004 0.000 0.911 31 Q HN 0.465 nan 8.270 nan 0.000 0.438 32 D N 0.414 120.814 120.400 0.001 0.000 2.084 32 D HA -0.132 4.508 4.640 0.000 0.000 0.194 32 D C 1.769 178.071 176.300 0.002 0.000 0.990 32 D CA 1.558 55.558 54.000 0.001 0.000 0.826 32 D CB 0.115 40.914 40.800 -0.002 0.000 0.971 32 D HN 0.207 nan 8.370 nan 0.000 0.453 33 K N -0.038 120.363 120.400 0.002 0.000 2.007 33 K HA -0.025 4.295 4.320 0.000 0.000 0.206 33 K C 1.690 178.295 176.600 0.007 0.000 1.047 33 K CA 0.856 57.146 56.287 0.005 0.000 0.937 33 K CB 0.168 32.671 32.500 0.006 0.000 0.718 33 K HN 0.052 nan 8.250 nan 0.000 0.438 34 E N -0.654 119.551 120.200 0.008 0.000 2.452 34 E HA 0.039 4.389 4.350 0.000 0.000 0.197 34 E C 0.707 177.312 176.600 0.009 0.000 1.022 34 E CA 0.445 56.851 56.400 0.009 0.000 0.890 34 E CB 0.813 30.520 29.700 0.011 0.000 0.918 34 E HN 0.470 nan 8.360 nan 0.000 0.496 35 G N 2.743 111.547 108.800 0.007 0.000 2.273 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 35 G C 0.182 175.087 174.900 0.008 0.000 1.047 35 G CA 0.772 45.876 45.100 0.007 0.000 0.869 35 G HN 0.382 nan 8.290 nan 0.000 0.502 36 I N -0.196 120.380 120.570 0.009 0.000 2.404 36 I HA 0.664 4.834 4.170 0.000 0.000 0.293 36 I C -2.338 173.785 176.117 0.010 0.000 0.992 36 I CA -3.241 58.065 61.300 0.010 0.000 1.149 36 I CB 2.132 40.139 38.000 0.013 0.000 1.315 36 I HN -0.100 nan 8.210 nan 0.000 0.446 37 P HA 0.284 nan 4.420 nan 0.000 0.275 37 P C -2.318 174.988 177.300 0.010 0.000 1.227 37 P CA -1.338 61.767 63.100 0.009 0.000 0.781 37 P CB 0.202 31.908 31.700 0.009 0.000 0.906 38 P HA -0.227 nan 4.420 nan 0.000 0.217 38 P C 0.616 177.923 177.300 0.011 0.000 1.151 38 P CA 1.619 64.724 63.100 0.010 0.000 0.849 38 P CB -0.192 31.514 31.700 0.009 0.000 0.787 39 D N -0.881 119.526 120.400 0.011 0.000 2.221 39 D HA -0.173 4.467 4.640 0.000 0.000 0.204 39 D C 1.727 178.035 176.300 0.013 0.000 0.982 39 D CA 1.110 55.117 54.000 0.012 0.000 0.857 39 D CB -0.776 40.031 40.800 0.011 0.000 0.934 39 D HN 0.275 nan 8.370 nan 0.000 0.475 40 Q N -0.461 119.347 119.800 0.013 0.000 2.360 40 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 40 Q C -0.030 175.980 176.000 0.016 0.000 0.915 40 Q CA 0.207 56.019 55.803 0.015 0.000 0.943 40 Q CB 0.400 29.147 28.738 0.015 0.000 1.064 40 Q HN 0.337 nan 8.270 nan 0.000 0.511 41 Q N 0.148 119.957 119.800 0.015 0.000 2.256 41 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 41 Q C -0.783 175.227 176.000 0.017 0.000 0.936 41 Q CA -0.426 55.386 55.803 0.017 0.000 0.903 41 Q CB 1.863 30.610 28.738 0.014 0.000 1.263 41 Q HN -0.069 nan 8.270 nan 0.000 0.440 42 R N 2.313 122.825 120.500 0.020 0.000 2.476 42 R HA 0.466 4.806 4.340 0.000 0.000 0.305 42 R C -1.483 174.831 176.300 0.024 0.000 0.965 42 R CA -0.356 55.756 56.100 0.019 0.000 0.867 42 R CB 0.982 31.294 30.300 0.019 0.000 1.176 42 R HN 0.556 nan 8.270 nan 0.000 0.447 43 L N 5.645 126.877 121.223 0.015 0.000 2.296 43 L HA 0.520 4.860 4.340 0.000 0.000 0.286 43 L C -0.557 176.328 176.870 0.025 0.000 1.023 43 L CA -0.921 53.931 54.840 0.020 0.000 0.812 43 L CB 1.543 43.597 42.059 -0.007 0.000 1.223 43 L HN 0.458 nan 8.230 nan 0.000 0.421 44 I N 3.708 124.329 120.570 0.084 0.000 2.378 44 I HA 0.367 4.537 4.170 0.000 0.000 0.291 44 I C -0.659 175.588 176.117 0.216 0.000 0.992 44 I CA -0.442 60.916 61.300 0.096 0.000 1.154 44 I CB 1.470 39.508 38.000 0.062 0.000 1.315 44 I HN 0.344 nan 8.210 nan 0.000 0.448 45 F N 5.540 125.473 119.950 -0.028 0.000 2.518 45 F HA 0.668 5.196 4.527 0.000 0.000 0.323 45 F C 0.734 176.535 175.800 0.001 0.000 1.129 45 F CA -0.826 57.177 58.000 0.005 0.000 0.920 45 F CB 1.718 40.675 39.000 -0.072 0.000 1.160 45 F HN 0.727 nan 8.300 nan 0.000 0.440 46 A N 4.068 126.515 122.820 -0.622 0.000 2.596 46 A HA 0.135 4.456 4.320 0.000 0.000 0.300 46 A C 1.577 178.986 177.584 -0.292 0.000 1.495 46 A CA 1.596 53.260 52.037 -0.621 0.000 0.769 46 A CB -2.162 16.199 19.000 -1.064 0.000 1.047 46 A HN 2.710 nan 8.150 nan 0.000 0.436 47 G N -1.968 106.724 108.800 -0.179 0.000 2.148 47 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 47 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 47 G C 0.006 174.871 174.900 -0.058 0.000 0.981 47 G CA 1.214 46.249 45.100 -0.108 0.000 0.670 47 G HN 1.355 nan 8.290 nan 0.000 0.528 48 K N 0.317 120.693 120.400 -0.041 0.000 2.463 48 K HA 0.462 4.782 4.320 0.000 0.000 0.255 48 K C 0.277 176.869 176.600 -0.014 0.000 0.942 48 K CA -0.645 55.641 56.287 -0.002 0.000 0.814 48 K CB 1.088 33.609 32.500 0.035 0.000 1.122 48 K HN 0.281 nan 8.250 nan 0.000 0.425 49 Q N 4.638 124.435 119.800 -0.004 0.000 2.313 49 Q HA 0.159 4.499 4.340 0.000 0.000 0.266 49 Q C -1.018 174.956 176.000 -0.043 0.000 0.989 49 Q CA -0.210 55.586 55.803 -0.012 0.000 0.890 49 Q CB 0.558 29.302 28.738 0.010 0.000 1.200 49 Q HN 0.512 nan 8.270 nan 0.000 0.396 50 L N 3.250 124.409 121.223 -0.106 0.000 2.334 50 L HA 0.412 4.753 4.340 0.000 0.000 0.277 50 L C 0.176 177.059 176.870 0.022 0.000 1.075 50 L CA -0.434 54.276 54.840 -0.218 0.000 0.804 50 L CB 1.311 43.136 42.059 -0.391 0.000 1.174 50 L HN 0.689 nan 8.230 nan 0.000 0.438 51 E N 1.013 121.341 120.200 0.214 0.000 2.216 51 E HA 0.054 4.404 4.350 0.000 0.000 0.279 51 E C -0.209 176.482 176.600 0.152 0.000 0.997 51 E CA -0.678 55.829 56.400 0.179 0.000 0.817 51 E CB 1.411 31.227 29.700 0.193 0.000 1.096 51 E HN 0.564 nan 8.360 nan 0.000 0.393 52 D N 2.880 123.332 120.400 0.087 0.000 2.158 52 D HA -0.135 4.505 4.640 0.000 0.000 0.197 52 D C 1.497 177.834 176.300 0.062 0.000 0.995 52 D CA 1.405 55.442 54.000 0.062 0.000 0.846 52 D CB -0.056 40.768 40.800 0.039 0.000 0.941 52 D HN 0.660 nan 8.370 nan 0.000 0.456 53 G N -0.488 108.347 108.800 0.059 0.000 2.880 53 G HA2 -0.041 3.919 3.960 0.000 0.000 0.209 53 G HA3 -0.041 3.919 3.960 0.000 0.000 0.209 53 G C 0.746 175.665 174.900 0.032 0.000 1.157 53 G CA -0.187 44.935 45.100 0.037 0.000 0.779 53 G HN 0.121 nan 8.290 nan 0.000 0.539 54 R N 0.269 120.807 120.500 0.064 0.000 2.549 54 R HA 0.481 4.821 4.340 0.000 0.000 0.267 54 R C 0.261 176.598 176.300 0.061 0.000 1.045 54 R CA -0.191 55.918 56.100 0.015 0.000 1.115 54 R CB 0.771 31.027 30.300 -0.074 0.000 1.121 54 R HN 0.195 nan 8.270 nan 0.000 0.543 55 T N -2.049 112.501 114.554 -0.005 0.000 2.944 55 T HA 0.270 4.620 4.350 0.000 0.000 0.284 55 T C 1.650 176.409 174.700 0.099 0.000 1.010 55 T CA -0.899 61.221 62.100 0.033 0.000 1.025 55 T CB 0.778 69.641 68.868 -0.009 0.000 1.079 55 T HN 0.449 nan 8.240 nan 0.000 0.516 56 L N 1.141 122.405 121.223 0.069 0.000 2.013 56 L HA -0.146 4.194 4.340 0.000 0.000 0.212 56 L C 3.166 180.059 176.870 0.039 0.000 1.073 56 L CA 1.964 56.833 54.840 0.049 0.000 0.753 56 L CB -0.992 41.046 42.059 -0.035 0.000 0.890 56 L HN 0.920 nan 8.230 nan 0.000 0.432 57 S N -1.055 114.647 115.700 0.003 0.000 2.399 57 S HA -0.177 4.294 4.470 0.000 0.000 0.231 57 S C 1.506 176.093 174.600 -0.022 0.000 1.022 57 S CA 1.168 59.363 58.200 -0.007 0.000 0.983 57 S CB -0.480 62.710 63.200 -0.017 0.000 0.803 57 S HN 0.380 nan 8.310 nan 0.000 0.480 58 D N 0.918 121.273 120.400 -0.075 0.000 2.182 58 D HA -0.088 4.552 4.640 0.000 0.000 0.201 58 D C 0.842 177.006 176.300 -0.225 0.000 0.986 58 D CA 1.172 55.059 54.000 -0.189 0.000 0.847 58 D CB -0.315 40.287 40.800 -0.330 0.000 0.942 58 D HN 0.572 nan 8.370 nan 0.000 0.467 59 Y N -0.220 120.085 120.300 0.009 0.000 2.468 59 Y HA 0.111 4.661 4.550 0.000 0.000 0.268 59 Y C 0.539 176.475 175.900 0.059 0.000 1.177 59 Y CA -0.499 57.628 58.100 0.046 0.000 1.265 59 Y CB -0.343 38.135 38.460 0.030 0.000 1.103 59 Y HN -0.168 nan 8.280 nan 0.000 0.522 60 N N 1.073 119.854 118.700 0.134 0.000 2.714 60 N HA -0.244 4.496 4.740 0.000 0.000 0.252 60 N C -0.972 174.582 175.510 0.072 0.000 1.014 60 N CA 0.296 53.407 53.050 0.101 0.000 0.735 60 N CB -1.297 37.265 38.487 0.125 0.000 0.924 60 N HN 0.383 nan 8.380 nan 0.000 0.540 61 I N 1.271 121.808 120.570 -0.055 0.000 2.322 61 I HA 0.074 4.244 4.170 0.000 0.000 0.292 61 I C 0.982 177.017 176.117 -0.136 0.000 1.060 61 I CA -0.147 60.985 61.300 -0.280 0.000 1.309 61 I CB 0.678 38.386 38.000 -0.487 0.000 1.415 61 I HN 0.266 nan 8.210 nan 0.000 0.492 62 Q N 5.704 125.463 119.800 -0.068 0.000 2.194 62 Q HA 0.415 4.756 4.340 0.000 0.000 0.245 62 Q C -0.367 175.607 176.000 -0.044 0.000 0.993 62 Q CA -1.120 54.668 55.803 -0.025 0.000 0.930 62 Q CB 1.194 29.948 28.738 0.027 0.000 1.238 62 Q HN 0.410 nan 8.270 nan 0.000 0.486 63 K N 1.389 121.768 120.400 -0.036 0.000 2.559 63 K HA -0.176 4.144 4.320 0.000 0.000 0.279 63 K C -0.142 176.446 176.600 -0.019 0.000 0.967 63 K CA 0.482 56.737 56.287 -0.053 0.000 1.000 63 K CB 0.160 32.641 32.500 -0.032 0.000 0.890 63 K HN 0.676 nan 8.250 nan 0.000 0.501 64 E N -0.782 119.375 120.200 -0.072 0.000 3.799 64 E HA -0.198 4.152 4.350 0.000 0.000 0.320 64 E C -0.695 176.018 176.600 0.187 0.000 0.760 64 E CA 0.778 57.222 56.400 0.072 0.000 1.153 64 E CB -0.958 28.878 29.700 0.226 0.000 1.589 64 E HN 0.675 nan 8.360 nan 0.000 0.448 65 S N 0.534 116.279 115.700 0.076 0.000 2.563 65 S HA 0.119 4.589 4.470 0.000 0.000 0.284 65 S C 0.255 174.964 174.600 0.182 0.000 1.331 65 S CA 0.402 58.690 58.200 0.145 0.000 1.047 65 S CB 1.129 64.286 63.200 -0.072 0.000 0.859 65 S HN 0.135 nan 8.310 nan 0.000 0.514 66 T N 3.867 118.592 114.554 0.284 0.000 2.772 66 T HA 0.392 4.742 4.350 0.000 0.000 0.288 66 T C -0.590 174.220 174.700 0.184 0.000 0.994 66 T CA -0.539 61.681 62.100 0.200 0.000 0.951 66 T CB 0.348 69.285 68.868 0.115 0.000 0.933 66 T HN 0.177 nan 8.240 nan 0.000 0.447 67 L N 4.413 125.678 121.223 0.071 0.000 2.326 67 L HA 0.317 4.658 4.340 0.000 0.000 0.278 67 L C 0.623 177.465 176.870 -0.047 0.000 1.092 67 L CA -0.210 54.679 54.840 0.082 0.000 0.810 67 L CB 0.388 42.454 42.059 0.013 0.000 1.153 67 L HN 0.592 nan 8.230 nan 0.000 0.439 68 H N 3.999 123.124 119.070 0.093 0.000 2.552 68 H HA 0.263 4.819 4.556 0.000 0.000 0.311 68 H C -0.574 174.776 175.328 0.036 0.000 1.071 68 H CA -0.959 55.123 56.048 0.056 0.000 1.307 68 H CB 1.868 31.656 29.762 0.042 0.000 1.416 68 H HN 0.321 nan 8.280 nan 0.000 0.464 69 L N 4.926 126.214 121.223 0.110 0.000 2.290 69 L HA 0.246 4.586 4.340 0.000 0.000 0.284 69 L C -0.786 176.127 176.870 0.073 0.000 1.078 69 L CA -0.202 54.680 54.840 0.071 0.000 0.815 69 L CB 0.732 42.816 42.059 0.041 0.000 1.162 69 L HN 0.293 nan 8.230 nan 0.000 0.435 70 V N 5.635 125.582 119.914 0.055 0.000 2.735 70 V HA 0.391 4.511 4.120 0.000 0.000 0.310 70 V C -0.284 175.829 176.094 0.031 0.000 1.061 70 V CA -0.936 61.390 62.300 0.043 0.000 0.913 70 V CB 1.824 33.669 31.823 0.037 0.000 1.005 70 V HN 0.716 nan 8.190 nan 0.000 0.428 71 L N 4.271 125.511 121.223 0.028 0.000 2.416 71 L HA 0.407 4.747 4.340 0.000 0.000 0.272 71 L C 0.310 177.193 176.870 0.021 0.000 1.161 71 L CA 0.560 55.414 54.840 0.024 0.000 0.845 71 L CB 0.391 42.464 42.059 0.024 0.000 1.119 71 L HN 0.715 nan 8.230 nan 0.000 0.464 72 R N 5.310 125.822 120.500 0.019 0.000 2.393 72 R HA 0.609 4.949 4.340 0.000 0.000 0.315 72 R C -1.570 174.739 176.300 0.016 0.000 0.952 72 R CA -0.601 55.509 56.100 0.016 0.000 0.842 72 R CB 0.661 30.971 30.300 0.016 0.000 1.163 72 R HN 0.722 nan 8.270 nan 0.000 0.450 73 L N 3.417 124.649 121.223 0.014 0.000 2.304 73 L HA 0.689 5.030 4.340 0.000 0.000 0.268 73 L C -0.113 176.763 176.870 0.010 0.000 1.010 73 L CA -1.056 53.792 54.840 0.014 0.000 0.813 73 L CB 1.977 44.046 42.059 0.017 0.000 1.315 73 L HN 0.530 nan 8.230 nan 0.000 0.445 74 R N 0.171 120.676 120.500 0.008 0.000 2.522 74 R HA 0.730 5.070 4.340 0.000 0.000 0.283 74 R C -1.093 175.208 176.300 0.002 0.000 1.074 74 R CA -0.820 55.283 56.100 0.004 0.000 0.925 74 R CB 2.220 32.524 30.300 0.006 0.000 1.205 74 R HN 0.857 nan 8.270 nan 0.000 0.436 75 G N 0.804 109.602 108.800 -0.005 0.000 2.351 75 G HA2 0.351 4.311 3.960 0.000 0.000 0.296 75 G HA3 0.351 4.311 3.960 0.000 0.000 0.296 75 G C -0.669 174.218 174.900 -0.022 0.000 1.685 75 G CA -0.529 44.564 45.100 -0.011 0.000 0.936 75 G HN 0.690 nan 8.290 nan 0.000 0.714 76 G N 0.011 108.794 108.800 -0.028 0.000 2.594 76 G HA2 0.536 4.496 3.960 0.000 0.000 0.243 76 G HA3 0.536 4.496 3.960 0.000 0.000 0.243 76 G C 0.696 175.564 174.900 -0.053 0.000 1.229 76 G CA -0.028 45.050 45.100 -0.036 0.000 0.843 76 G HN 1.247 nan 8.290 nan 0.000 0.578 77 M N 1.146 120.712 119.600 -0.056 0.000 2.303 77 M HA 0.136 4.616 4.480 0.000 0.000 0.350 77 M C -0.031 176.201 176.300 -0.114 0.000 1.518 77 M CA 0.587 55.841 55.300 -0.077 0.000 1.070 77 M CB 0.046 32.605 32.600 -0.068 0.000 1.910 77 M HN 0.521 nan 8.290 nan 0.000 0.458 78 Q N 6.460 126.162 119.800 -0.163 0.000 2.348 78 Q HA 0.783 5.123 4.340 0.000 0.000 0.271 78 Q C -0.854 174.918 176.000 -0.381 0.000 1.067 78 Q CA -0.934 54.714 55.803 -0.259 0.000 0.839 78 Q CB 2.557 31.119 28.738 -0.294 0.000 1.354 78 Q HN 0.884 nan 8.270 nan 0.000 0.447 79 I N -2.681 117.627 120.570 -0.437 0.000 3.074 79 I HA 0.639 4.810 4.170 0.000 0.000 0.310 79 I C -1.271 174.502 176.117 -0.574 0.000 1.153 79 I CA -1.241 59.761 61.300 -0.496 0.000 0.993 79 I CB 1.670 39.524 38.000 -0.243 0.000 1.237 79 I HN 0.347 nan 8.210 nan 0.000 0.443 80 F N 2.284 122.211 119.950 -0.039 0.000 2.458 80 F HA 0.720 5.247 4.527 0.000 0.000 0.330 80 F C -0.149 175.609 175.800 -0.070 0.000 1.082 80 F CA -1.035 56.937 58.000 -0.047 0.000 0.995 80 F CB 1.993 40.966 39.000 -0.045 0.000 1.170 80 F HN 0.102 nan 8.300 nan 0.000 0.478 81 V N 2.510 122.495 119.914 0.118 0.000 2.407 81 V HA 0.353 4.473 4.120 0.000 0.000 0.291 81 V C -0.262 175.827 176.094 -0.007 0.000 1.018 81 V CA -1.231 61.081 62.300 0.020 0.000 0.842 81 V CB 1.356 33.185 31.823 0.009 0.000 0.996 81 V HN 0.647 nan 8.190 nan 0.000 0.426 82 K N 2.607 122.944 120.400 -0.105 0.000 2.174 82 K HA 0.582 4.902 4.320 0.000 0.000 0.275 82 K C 0.460 177.061 176.600 0.001 0.000 1.015 82 K CA -0.317 55.923 56.287 -0.078 0.000 0.933 82 K CB 1.602 34.006 32.500 -0.161 0.000 1.025 82 K HN 0.899 nan 8.250 nan 0.000 0.463 83 T N -0.438 114.132 114.554 0.027 0.000 2.912 83 T HA 0.177 4.527 4.350 0.000 0.000 0.280 83 T C 1.324 176.058 174.700 0.057 0.000 0.989 83 T CA -0.841 61.283 62.100 0.041 0.000 0.995 83 T CB 0.863 69.747 68.868 0.026 0.000 1.077 83 T HN 0.442 nan 8.240 nan 0.000 0.531 84 L N 1.486 122.738 121.223 0.048 0.000 2.021 84 L HA -0.071 4.269 4.340 0.000 0.000 0.215 84 L C 2.495 179.384 176.870 0.032 0.000 1.074 84 L CA 2.509 57.373 54.840 0.040 0.000 0.760 84 L CB -0.670 41.406 42.059 0.028 0.000 0.889 84 L HN 1.064 nan 8.230 nan 0.000 0.433 85 T N -3.745 110.824 114.554 0.026 0.000 3.251 85 T HA 0.449 4.799 4.350 0.000 0.000 0.259 85 T C 1.194 175.904 174.700 0.017 0.000 0.998 85 T CA 0.089 62.200 62.100 0.018 0.000 0.905 85 T CB -0.046 68.830 68.868 0.013 0.000 1.067 85 T HN 0.530 nan 8.240 nan 0.000 0.569 86 G N 1.544 110.358 108.800 0.022 0.000 2.189 86 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 86 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 86 G C 0.058 174.961 174.900 0.005 0.000 0.975 86 G CA 0.342 45.451 45.100 0.015 0.000 0.644 86 G HN 0.803 nan 8.290 nan 0.000 0.537 87 K N 0.983 121.388 120.400 0.008 0.000 2.382 87 K HA 0.405 4.725 4.320 0.000 0.000 0.275 87 K C -0.268 176.336 176.600 0.007 0.000 1.009 87 K CA 0.478 56.769 56.287 0.007 0.000 0.970 87 K CB 0.192 32.699 32.500 0.012 0.000 0.934 87 K HN 0.094 nan 8.250 nan 0.000 0.479 88 T N 5.009 119.567 114.554 0.007 0.000 2.779 88 T HA 0.389 4.739 4.350 0.000 0.000 0.280 88 T C -0.043 174.694 174.700 0.061 0.000 0.987 88 T CA -0.590 61.525 62.100 0.026 0.000 0.966 88 T CB 0.496 69.361 68.868 -0.005 0.000 0.933 88 T HN 0.416 nan 8.240 nan 0.000 0.442 89 I N 2.551 123.164 120.570 0.072 0.000 2.396 89 I HA 0.310 4.480 4.170 0.000 0.000 0.292 89 I C 0.642 176.824 176.117 0.109 0.000 0.999 89 I CA -0.477 60.863 61.300 0.066 0.000 1.310 89 I CB 1.290 39.312 38.000 0.036 0.000 1.404 89 I HN 0.448 nan 8.210 nan 0.000 0.496 90 T N 7.218 121.824 114.554 0.086 0.000 2.795 90 T HA 0.635 4.985 4.350 0.000 0.000 0.282 90 T C -0.294 174.382 174.700 -0.040 0.000 0.980 90 T CA -0.436 61.687 62.100 0.038 0.000 1.012 90 T CB 0.755 69.663 68.868 0.068 0.000 0.936 90 T HN 0.272 nan 8.240 nan 0.000 0.457 91 L N 2.519 123.677 121.223 -0.109 0.000 2.362 91 L HA 0.508 4.848 4.340 0.000 0.000 0.271 91 L C 0.155 176.956 176.870 -0.116 0.000 1.002 91 L CA -1.103 53.683 54.840 -0.090 0.000 0.818 91 L CB 1.868 43.882 42.059 -0.075 0.000 1.298 91 L HN 0.385 nan 8.230 nan 0.000 0.420 92 E N 3.167 123.319 120.200 -0.080 0.000 2.152 92 E HA 0.411 4.761 4.350 0.000 0.000 0.285 92 E C -0.562 175.998 176.600 -0.067 0.000 1.043 92 E CA -0.029 56.326 56.400 -0.074 0.000 0.839 92 E CB 1.791 31.461 29.700 -0.051 0.000 1.069 92 E HN 0.430 nan 8.360 nan 0.000 0.399 93 V N 0.216 120.085 119.914 -0.075 0.000 3.105 93 V HA 0.630 4.750 4.120 0.000 0.000 0.311 93 V C -0.342 175.718 176.094 -0.057 0.000 1.287 93 V CA -0.958 61.303 62.300 -0.065 0.000 1.066 93 V CB 2.312 34.088 31.823 -0.079 0.000 1.105 93 V HN 0.476 nan 8.190 nan 0.000 0.462 94 E N 0.062 120.232 120.200 -0.049 0.000 2.369 94 E HA 0.440 4.790 4.350 0.000 0.000 0.270 94 E C -2.416 174.158 176.600 -0.043 0.000 0.909 94 E CA -1.805 54.570 56.400 -0.043 0.000 0.775 94 E CB 2.558 32.238 29.700 -0.032 0.000 1.270 94 E HN 0.460 nan 8.360 nan 0.000 0.445 95 P HA -0.214 nan 4.420 nan 0.000 0.216 95 P C 1.323 178.602 177.300 -0.034 0.000 1.150 95 P CA 1.496 64.573 63.100 -0.038 0.000 0.843 95 P CB 0.149 31.830 31.700 -0.032 0.000 0.787 96 S N -2.339 113.343 115.700 -0.029 0.000 2.561 96 S HA -0.028 4.442 4.470 0.000 0.000 0.225 96 S C 0.733 175.319 174.600 -0.023 0.000 0.977 96 S CA 0.032 58.216 58.200 -0.026 0.000 0.926 96 S CB -0.987 62.200 63.200 -0.023 0.000 0.769 96 S HN -0.002 nan 8.310 nan 0.000 0.533 97 D N 3.481 123.866 120.400 -0.024 0.000 2.455 97 D HA 0.166 4.806 4.640 0.000 0.000 0.241 97 D C 0.695 176.991 176.300 -0.007 0.000 1.138 97 D CA 0.658 54.647 54.000 -0.018 0.000 0.877 97 D CB 1.388 42.173 40.800 -0.025 0.000 1.187 97 D HN 0.559 nan 8.370 nan 0.000 0.451 98 T N -0.659 113.895 114.554 0.000 0.000 2.874 98 T HA 0.218 4.569 4.350 0.000 0.000 0.281 98 T C 1.789 176.505 174.700 0.027 0.000 0.994 98 T CA -0.886 61.224 62.100 0.016 0.000 1.015 98 T CB 0.848 69.724 68.868 0.012 0.000 1.028 98 T HN 0.147 nan 8.240 nan 0.000 0.523 99 I N 0.193 120.795 120.570 0.054 0.000 2.493 99 I HA -0.068 4.102 4.170 0.000 0.000 0.254 99 I C 2.509 178.642 176.117 0.027 0.000 1.160 99 I CA 1.221 62.550 61.300 0.048 0.000 1.445 99 I CB -1.371 36.678 38.000 0.082 0.000 1.086 99 I HN 0.882 nan 8.210 nan 0.000 0.433 100 E N 1.410 121.625 120.200 0.026 0.000 2.058 100 E HA -0.245 4.105 4.350 0.000 0.000 0.194 100 E C 1.961 178.565 176.600 0.008 0.000 0.997 100 E CA 1.616 58.025 56.400 0.016 0.000 0.801 100 E CB -0.004 29.704 29.700 0.015 0.000 0.746 100 E HN 0.562 nan 8.360 nan 0.000 0.450 101 N N -0.495 118.208 118.700 0.004 0.000 2.069 101 N HA -0.174 4.567 4.740 0.000 0.000 0.191 101 N C 1.928 177.434 175.510 -0.007 0.000 1.031 101 N CA 1.299 54.348 53.050 -0.003 0.000 0.852 101 N CB 0.033 38.515 38.487 -0.007 0.000 1.018 101 N HN 0.003 nan 8.380 nan 0.000 0.423 102 V N 1.789 121.698 119.914 -0.008 0.000 2.392 102 V HA -0.246 3.874 4.120 0.000 0.000 0.249 102 V C 2.065 178.154 176.094 -0.009 0.000 1.059 102 V CA 1.639 63.930 62.300 -0.015 0.000 1.051 102 V CB -0.398 31.413 31.823 -0.020 0.000 0.658 102 V HN 0.296 nan 8.190 nan 0.000 0.455 103 K N 0.206 120.605 120.400 -0.001 0.000 2.057 103 K HA -0.110 4.210 4.320 0.000 0.000 0.207 103 K C 2.343 178.943 176.600 0.001 0.000 1.049 103 K CA 1.413 57.701 56.287 0.002 0.000 0.931 103 K CB -0.462 32.042 32.500 0.007 0.000 0.714 103 K HN 0.464 nan 8.250 nan 0.000 0.440 104 A N 1.981 124.801 122.820 -0.000 0.000 1.948 104 A HA -0.229 4.091 4.320 0.000 0.000 0.220 104 A C 1.864 179.446 177.584 -0.004 0.000 1.177 104 A CA 1.652 53.688 52.037 -0.001 0.000 0.636 104 A CB -0.324 18.675 19.000 -0.002 0.000 0.815 104 A HN 0.222 nan 8.150 nan 0.000 0.449 105 K N -0.763 119.633 120.400 -0.007 0.000 2.155 105 K HA 0.063 4.383 4.320 0.000 0.000 0.203 105 K C 1.689 178.285 176.600 -0.007 0.000 1.052 105 K CA 1.152 57.433 56.287 -0.010 0.000 0.948 105 K CB -0.229 32.261 32.500 -0.018 0.000 0.728 105 K HN 0.559 nan 8.250 nan 0.000 0.448 106 I N 0.953 121.520 120.570 -0.005 0.000 2.286 106 I HA -0.250 3.920 4.170 0.000 0.000 0.245 106 I C 2.729 178.847 176.117 0.002 0.000 1.104 106 I CA 1.012 62.312 61.300 -0.001 0.000 1.397 106 I CB -0.170 37.831 38.000 0.002 0.000 1.072 106 I HN 0.228 nan 8.210 nan 0.000 0.417 107 Q N 1.014 120.815 119.800 0.002 0.000 2.135 107 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 107 Q C 1.599 177.600 176.000 0.002 0.000 0.981 107 Q CA 1.944 57.748 55.803 0.003 0.000 0.856 107 Q CB 0.063 28.802 28.738 0.003 0.000 0.902 107 Q HN 0.472 nan 8.270 nan 0.000 0.425 108 D N 0.302 120.702 120.400 -0.000 0.000 2.097 108 D HA -0.150 4.491 4.640 0.000 0.000 0.195 108 D C 1.751 178.051 176.300 0.000 0.000 0.989 108 D CA 1.190 55.189 54.000 -0.001 0.000 0.827 108 D CB -0.085 40.713 40.800 -0.003 0.000 0.966 108 D HN 0.240 nan 8.370 nan 0.000 0.456 109 K N 0.078 120.479 120.400 0.001 0.000 2.076 109 K HA -0.033 4.287 4.320 0.000 0.000 0.204 109 K C 1.544 178.146 176.600 0.005 0.000 1.051 109 K CA 0.821 57.109 56.287 0.003 0.000 0.949 109 K CB 0.248 32.750 32.500 0.003 0.000 0.726 109 K HN 0.122 nan 8.250 nan 0.000 0.443 110 E N -1.269 118.934 120.200 0.005 0.000 2.514 110 E HA 0.085 4.435 4.350 0.000 0.000 0.215 110 E C 0.868 177.472 176.600 0.006 0.000 0.946 110 E CA 0.459 56.863 56.400 0.007 0.000 1.038 110 E CB 1.230 30.935 29.700 0.009 0.000 1.069 110 E HN 0.417 nan 8.360 nan 0.000 0.503 111 G N 2.242 111.045 108.800 0.005 0.000 2.143 111 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 111 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 111 G C 0.228 175.131 174.900 0.005 0.000 0.991 111 G CA 0.292 45.395 45.100 0.005 0.000 0.689 111 G HN 0.229 nan 8.290 nan 0.000 0.522 112 I N 1.800 122.374 120.570 0.006 0.000 2.371 112 I HA 0.309 4.479 4.170 0.000 0.000 0.290 112 I C -1.730 174.391 176.117 0.007 0.000 1.028 112 I CA -2.330 58.975 61.300 0.007 0.000 1.345 112 I CB 1.133 39.139 38.000 0.009 0.000 1.407 112 I HN -0.154 nan 8.210 nan 0.000 0.501 113 P HA 0.011 nan 4.420 nan 0.000 0.265 113 P C -2.020 175.284 177.300 0.007 0.000 1.187 113 P CA -0.801 62.303 63.100 0.006 0.000 0.766 113 P CB 0.090 31.794 31.700 0.006 0.000 0.820 114 P HA -0.176 nan 4.420 nan 0.000 0.216 114 P C 0.613 177.919 177.300 0.010 0.000 1.150 114 P CA 1.558 64.663 63.100 0.008 0.000 0.837 114 P CB -0.042 31.663 31.700 0.008 0.000 0.786 115 D N -1.295 119.111 120.400 0.009 0.000 2.363 115 D HA -0.059 4.581 4.640 0.000 0.000 0.226 115 D C 1.467 177.773 176.300 0.010 0.000 1.020 115 D CA 0.743 54.749 54.000 0.010 0.000 0.892 115 D CB -0.146 40.660 40.800 0.009 0.000 0.900 115 D HN 0.367 nan 8.370 nan 0.000 0.531 116 Q N -0.261 119.545 119.800 0.010 0.000 2.247 116 Q HA 0.131 4.471 4.340 0.000 0.000 0.211 116 Q C 0.057 176.065 176.000 0.012 0.000 0.861 116 Q CA 0.005 55.814 55.803 0.010 0.000 0.949 116 Q CB 0.839 29.583 28.738 0.010 0.000 1.115 116 Q HN 0.279 nan 8.270 nan 0.000 0.507 117 Q N 1.109 120.916 119.800 0.013 0.000 2.257 117 Q HA 0.366 4.706 4.340 0.000 0.000 0.255 117 Q C -0.529 175.480 176.000 0.016 0.000 0.920 117 Q CA -0.313 55.498 55.803 0.015 0.000 0.927 117 Q CB 1.215 29.961 28.738 0.013 0.000 1.229 117 Q HN -0.115 nan 8.270 nan 0.000 0.433 118 R N 2.563 123.074 120.500 0.019 0.000 2.534 118 R HA 0.546 4.886 4.340 0.000 0.000 0.301 118 R C -0.916 175.399 176.300 0.025 0.000 0.961 118 R CA -0.631 55.481 56.100 0.019 0.000 0.871 118 R CB 1.179 31.489 30.300 0.018 0.000 1.170 118 R HN 0.575 nan 8.270 nan 0.000 0.446 119 L N 3.936 125.170 121.223 0.018 0.000 2.341 119 L HA 0.572 4.912 4.340 0.000 0.000 0.278 119 L C -0.418 176.465 176.870 0.021 0.000 1.005 119 L CA -0.940 53.914 54.840 0.024 0.000 0.818 119 L CB 1.649 43.710 42.059 0.003 0.000 1.259 119 L HN 0.378 nan 8.230 nan 0.000 0.418 120 I N 3.088 123.702 120.570 0.073 0.000 2.474 120 I HA 0.446 4.616 4.170 0.000 0.000 0.294 120 I C -0.977 175.251 176.117 0.186 0.000 1.005 120 I CA -0.181 61.167 61.300 0.081 0.000 1.113 120 I CB 1.892 39.932 38.000 0.066 0.000 1.289 120 I HN 0.279 nan 8.210 nan 0.000 0.436 121 F N 6.302 126.214 119.950 -0.062 0.000 2.557 121 F HA 0.680 5.207 4.527 0.000 0.000 0.316 121 F C 0.400 176.186 175.800 -0.023 0.000 1.141 121 F CA -0.823 57.159 58.000 -0.031 0.000 0.922 121 F CB 1.610 40.551 39.000 -0.099 0.000 1.194 121 F HN 0.683 nan 8.300 nan 0.000 0.443 122 A N 4.118 126.540 122.820 -0.663 0.000 2.519 122 A HA 0.161 4.482 4.320 0.000 0.000 0.297 122 A C 1.699 179.137 177.584 -0.244 0.000 1.472 122 A CA 1.452 53.162 52.037 -0.545 0.000 0.739 122 A CB -2.114 16.457 19.000 -0.714 0.000 1.096 122 A HN 2.733 nan 8.150 nan 0.000 0.414 123 G N -1.246 107.459 108.800 -0.159 0.000 2.284 123 G HA2 -0.344 3.616 3.960 0.000 0.000 0.268 123 G HA3 -0.344 3.616 3.960 0.000 0.000 0.268 123 G C 0.297 175.156 174.900 -0.067 0.000 0.980 123 G CA 1.842 46.880 45.100 -0.104 0.000 0.631 123 G HN 1.864 nan 8.290 nan 0.000 0.548 124 K N 0.920 121.282 120.400 -0.064 0.000 2.211 124 K HA 0.532 4.852 4.320 0.000 0.000 0.275 124 K C 0.415 176.987 176.600 -0.046 0.000 1.024 124 K CA -0.562 55.703 56.287 -0.037 0.000 0.887 124 K CB 0.794 33.285 32.500 -0.015 0.000 1.084 124 K HN 0.294 nan 8.250 nan 0.000 0.463 125 Q N 4.967 124.746 119.800 -0.034 0.000 2.296 125 Q HA 0.188 4.528 4.340 0.000 0.000 0.262 125 Q C -0.906 175.048 176.000 -0.076 0.000 0.981 125 Q CA -0.364 55.417 55.803 -0.036 0.000 0.905 125 Q CB 0.511 29.244 28.738 -0.008 0.000 1.186 125 Q HN 0.593 nan 8.270 nan 0.000 0.399 126 L N 3.166 124.310 121.223 -0.132 0.000 2.375 126 L HA 0.386 4.726 4.340 0.000 0.000 0.271 126 L C 0.190 177.069 176.870 0.015 0.000 1.107 126 L CA -0.650 54.062 54.840 -0.215 0.000 0.806 126 L CB 0.948 42.789 42.059 -0.363 0.000 1.146 126 L HN 0.553 nan 8.230 nan 0.000 0.447 127 E N 1.601 121.903 120.200 0.170 0.000 2.175 127 E HA 0.216 4.566 4.350 0.000 0.000 0.278 127 E C -1.089 175.598 176.600 0.145 0.000 0.969 127 E CA -0.747 55.741 56.400 0.146 0.000 0.796 127 E CB 1.640 31.435 29.700 0.158 0.000 1.104 127 E HN 0.444 nan 8.360 nan 0.000 0.395 128 D N 0.518 120.969 120.400 0.084 0.000 2.362 128 D HA 0.165 4.805 4.640 0.000 0.000 0.238 128 D C 1.394 177.729 176.300 0.058 0.000 1.212 128 D CA 0.713 54.752 54.000 0.066 0.000 0.902 128 D CB 0.476 41.300 40.800 0.040 0.000 1.180 128 D HN 0.709 nan 8.370 nan 0.000 0.445 129 G N -0.101 108.723 108.800 0.040 0.000 2.396 129 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 129 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 129 G C 0.498 175.404 174.900 0.010 0.000 1.069 129 G CA 0.085 45.198 45.100 0.021 0.000 0.633 129 G HN 0.497 nan 8.290 nan 0.000 0.517 130 R N 1.628 122.144 120.500 0.027 0.000 2.500 130 R HA 0.541 4.881 4.340 0.000 0.000 0.275 130 R C 0.803 177.098 176.300 -0.008 0.000 1.051 130 R CA 0.500 56.573 56.100 -0.044 0.000 1.088 130 R CB 0.907 31.116 30.300 -0.152 0.000 1.063 130 R HN 0.539 nan 8.270 nan 0.000 0.511 131 T N -1.793 112.716 114.554 -0.074 0.000 2.927 131 T HA 0.279 4.629 4.350 0.000 0.000 0.281 131 T C 1.773 176.480 174.700 0.011 0.000 0.998 131 T CA -0.869 61.216 62.100 -0.025 0.000 1.019 131 T CB 0.795 69.636 68.868 -0.045 0.000 1.061 131 T HN 0.457 nan 8.240 nan 0.000 0.518 132 L N 0.813 122.051 121.223 0.025 0.000 2.131 132 L HA -0.079 4.261 4.340 0.000 0.000 0.210 132 L C 3.101 179.969 176.870 -0.004 0.000 1.092 132 L CA 1.292 56.145 54.840 0.022 0.000 0.759 132 L CB -0.740 41.292 42.059 -0.046 0.000 0.903 132 L HN 0.864 nan 8.230 nan 0.000 0.435 133 S N -0.140 115.542 115.700 -0.030 0.000 2.356 133 S HA -0.198 4.272 4.470 0.000 0.000 0.223 133 S C 1.583 176.152 174.600 -0.052 0.000 1.032 133 S CA 1.544 59.722 58.200 -0.036 0.000 1.005 133 S CB -0.186 62.990 63.200 -0.040 0.000 0.867 133 S HN 0.425 nan 8.310 nan 0.000 0.449 134 D N -0.124 120.203 120.400 -0.122 0.000 2.190 134 D HA -0.105 4.535 4.640 0.000 0.000 0.200 134 D C 0.957 177.126 176.300 -0.220 0.000 0.992 134 D CA 1.200 55.062 54.000 -0.230 0.000 0.854 134 D CB -0.282 40.258 40.800 -0.433 0.000 0.936 134 D HN 0.538 nan 8.370 nan 0.000 0.462 135 Y N -0.234 120.069 120.300 0.004 0.000 2.457 135 Y HA 0.120 4.670 4.550 0.000 0.000 0.263 135 Y C 0.435 176.383 175.900 0.080 0.000 1.164 135 Y CA -0.411 57.719 58.100 0.050 0.000 1.274 135 Y CB -0.185 38.289 38.460 0.023 0.000 1.097 135 Y HN -0.185 nan 8.280 nan 0.000 0.523 136 N N 0.496 119.283 118.700 0.145 0.000 2.740 136 N HA -0.213 4.527 4.740 0.000 0.000 0.248 136 N C -0.989 174.558 175.510 0.062 0.000 1.062 136 N CA 0.436 53.556 53.050 0.116 0.000 0.704 136 N CB -1.415 37.170 38.487 0.164 0.000 0.968 136 N HN 0.282 nan 8.380 nan 0.000 0.547 137 I N 0.734 121.227 120.570 -0.129 0.000 2.363 137 I HA 0.058 4.228 4.170 0.000 0.000 0.292 137 I C 0.786 176.811 176.117 -0.154 0.000 1.075 137 I CA -0.160 60.920 61.300 -0.367 0.000 1.333 137 I CB 0.606 38.262 38.000 -0.573 0.000 1.415 137 I HN 0.080 nan 8.210 nan 0.000 0.502 138 Q N 5.864 125.618 119.800 -0.078 0.000 2.194 138 Q HA 0.325 4.665 4.340 0.000 0.000 0.245 138 Q C -0.176 175.792 176.000 -0.053 0.000 0.993 138 Q CA -0.933 54.851 55.803 -0.033 0.000 0.930 138 Q CB 1.352 30.103 28.738 0.022 0.000 1.238 138 Q HN 0.514 nan 8.270 nan 0.000 0.486 139 K N 0.362 120.735 120.400 -0.046 0.000 2.469 139 K HA -0.091 4.229 4.320 0.000 0.000 0.274 139 K C -0.462 176.107 176.600 -0.051 0.000 0.983 139 K CA 0.591 56.834 56.287 -0.073 0.000 0.974 139 K CB 0.308 32.776 32.500 -0.054 0.000 0.913 139 K HN 0.641 nan 8.250 nan 0.000 0.493 140 E N -0.190 119.928 120.200 -0.136 0.000 3.370 140 E HA -0.203 4.148 4.350 0.000 0.000 0.291 140 E C -0.723 175.969 176.600 0.154 0.000 0.916 140 E CA 0.936 57.313 56.400 -0.037 0.000 0.981 140 E CB -1.284 28.507 29.700 0.153 0.000 1.498 140 E HN 0.721 nan 8.360 nan 0.000 0.452 141 S N 0.337 116.075 115.700 0.063 0.000 2.589 141 S HA 0.303 4.773 4.470 0.000 0.000 0.265 141 S C 0.317 175.049 174.600 0.221 0.000 1.342 141 S CA -0.045 58.257 58.200 0.170 0.000 1.005 141 S CB 1.269 64.488 63.200 0.032 0.000 0.909 141 S HN 0.159 nan 8.310 nan 0.000 0.555 142 T N 2.423 117.170 114.554 0.322 0.000 2.812 142 T HA 0.522 4.872 4.350 0.000 0.000 0.282 142 T C -0.829 173.998 174.700 0.212 0.000 0.990 142 T CA -0.549 61.698 62.100 0.245 0.000 0.960 142 T CB 0.736 69.696 68.868 0.154 0.000 0.948 142 T HN 0.154 nan 8.240 nan 0.000 0.438 143 L N 2.881 124.147 121.223 0.072 0.000 2.352 143 L HA 0.487 4.827 4.340 0.000 0.000 0.269 143 L C 0.254 177.059 176.870 -0.109 0.000 1.034 143 L CA -0.607 54.281 54.840 0.079 0.000 0.806 143 L CB 0.920 42.998 42.059 0.032 0.000 1.244 143 L HN 0.614 nan 8.230 nan 0.000 0.447 144 H N 2.202 121.323 119.070 0.085 0.000 2.505 144 H HA 0.405 4.962 4.556 0.000 0.000 0.338 144 H C -1.036 174.312 175.328 0.034 0.000 1.057 144 H CA -0.781 55.298 56.048 0.052 0.000 1.202 144 H CB 2.320 32.104 29.762 0.036 0.000 1.466 144 H HN 0.312 nan 8.280 nan 0.000 0.499 145 L N 4.549 125.837 121.223 0.108 0.000 2.275 145 L HA 0.365 4.705 4.340 0.000 0.000 0.288 145 L C -1.029 175.882 176.870 0.068 0.000 1.046 145 L CA -0.367 54.514 54.840 0.068 0.000 0.805 145 L CB 0.873 42.956 42.059 0.039 0.000 1.193 145 L HN 0.285 nan 8.230 nan 0.000 0.426 146 V N 6.114 126.059 119.914 0.052 0.000 2.680 146 V HA 0.483 4.603 4.120 0.000 0.000 0.309 146 V C -0.283 175.827 176.094 0.026 0.000 1.052 146 V CA -0.679 61.644 62.300 0.038 0.000 0.908 146 V CB 2.013 33.855 31.823 0.031 0.000 1.001 146 V HN 0.601 nan 8.190 nan 0.000 0.431 147 L N 4.486 125.721 121.223 0.021 0.000 2.313 147 L HA 0.595 4.935 4.340 0.000 0.000 0.283 147 L C 0.207 177.085 176.870 0.013 0.000 1.013 147 L CA -0.588 54.262 54.840 0.016 0.000 0.816 147 L CB 1.540 43.608 42.059 0.015 0.000 1.236 147 L HN 0.535 nan 8.230 nan 0.000 0.419 148 R N 4.826 125.333 120.500 0.012 0.000 2.248 148 R HA 0.417 4.757 4.340 0.000 0.000 0.337 148 R C -0.876 175.429 176.300 0.009 0.000 1.106 148 R CA -0.183 55.922 56.100 0.009 0.000 0.959 148 R CB 0.127 30.433 30.300 0.009 0.000 1.075 148 R HN 0.639 nan 8.270 nan 0.000 0.480 149 L N 0.000 121.228 121.223 0.008 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.844 54.840 0.007 0.000 0.813 149 L CB 0.000 42.063 42.059 0.007 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502