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 1hl5_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 T N 2.550 117.146 114.554 0.070 0.000 2.897 2 T HA 0.526 4.876 4.350 0.000 0.000 0.294 2 T C -0.066 174.692 174.700 0.098 0.000 1.004 2 T CA 0.071 62.211 62.100 0.067 0.000 1.106 2 T CB 0.540 69.439 68.868 0.051 0.000 0.949 2 T HN 0.552 nan 8.240 nan 0.000 0.520 3 K N 0.964 121.417 120.400 0.088 0.000 2.422 3 K HA 0.783 5.103 4.320 0.000 0.000 0.251 3 K C -0.900 175.747 176.600 0.079 0.000 0.933 3 K CA -0.871 55.486 56.287 0.116 0.000 0.798 3 K CB 2.450 35.017 32.500 0.112 0.000 1.238 3 K HN 0.667 nan 8.250 nan 0.000 0.428 4 A N 1.202 124.090 122.820 0.113 0.000 2.569 4 A HA 0.859 5.179 4.320 0.000 0.000 0.290 4 A C -1.671 176.013 177.584 0.167 0.000 1.136 4 A CA -0.744 51.330 52.037 0.061 0.000 0.710 4 A CB 2.057 20.988 19.000 -0.114 0.000 1.303 4 A HN 0.409 nan 8.150 nan 0.000 0.413 5 V N -0.936 119.049 119.914 0.117 0.000 3.120 5 V HA 0.681 4.801 4.120 0.000 0.000 0.303 5 V C -1.550 174.613 176.094 0.115 0.000 1.238 5 V CA -0.228 62.145 62.300 0.122 0.000 1.008 5 V CB 1.820 33.651 31.823 0.012 0.000 1.064 5 V HN 1.804 nan 8.190 nan 0.000 0.434 6 C N 5.196 124.571 119.300 0.126 0.000 2.551 6 C HA 0.765 5.225 4.460 0.000 0.000 0.332 6 C C -0.921 174.091 174.990 0.037 0.000 1.139 6 C CA -0.332 58.742 59.018 0.092 0.000 1.328 6 C CB 0.865 28.718 27.740 0.187 0.000 1.903 6 C HN 0.829 nan 8.230 nan 0.000 0.459 7 V N 7.498 127.420 119.914 0.012 0.000 2.348 7 V HA 0.347 4.467 4.120 0.000 0.000 0.270 7 V C 0.109 176.201 176.094 -0.003 0.000 1.037 7 V CA -0.164 62.134 62.300 -0.003 0.000 0.872 7 V CB 1.066 32.883 31.823 -0.010 0.000 1.002 7 V HN 0.737 nan 8.190 nan 0.000 0.464 8 L N 6.044 127.267 121.223 -0.001 0.000 2.265 8 L HA 0.549 4.889 4.340 0.000 0.000 0.288 8 L C 0.118 176.977 176.870 -0.019 0.000 1.058 8 L CA -0.026 54.810 54.840 -0.006 0.000 0.809 8 L CB 0.835 42.901 42.059 0.011 0.000 1.179 8 L HN 0.594 nan 8.230 nan 0.000 0.429 9 K N 1.389 121.774 120.400 -0.026 0.000 2.512 9 K HA 0.848 5.168 4.320 0.000 0.000 0.263 9 K C -0.370 176.210 176.600 -0.034 0.000 0.966 9 K CA -0.613 55.657 56.287 -0.028 0.000 0.851 9 K CB 2.618 35.104 32.500 -0.023 0.000 1.395 9 K HN 0.642 nan 8.250 nan 0.000 0.440 10 G N -1.143 107.638 108.800 -0.032 0.000 2.731 10 G HA2 0.368 4.328 3.960 0.000 0.000 0.309 10 G HA3 0.368 4.328 3.960 0.000 0.000 0.309 10 G C -0.300 174.586 174.900 -0.025 0.000 1.273 10 G CA 0.123 45.203 45.100 -0.033 0.000 0.798 10 G HN 0.550 nan 8.290 nan 0.000 0.509 11 D N -1.010 119.378 120.400 -0.022 0.000 2.277 11 D HA 0.404 5.044 4.640 0.000 0.000 0.208 11 D C 1.383 177.675 176.300 -0.013 0.000 0.962 11 D CA 1.669 55.660 54.000 -0.015 0.000 0.865 11 D CB -0.038 40.755 40.800 -0.011 0.000 0.939 11 D HN 0.769 nan 8.370 nan 0.000 0.510 12 G N -0.025 108.765 108.800 -0.016 0.000 2.782 12 G HA2 0.464 4.424 3.960 0.000 0.000 0.201 12 G HA3 0.464 4.424 3.960 0.000 0.000 0.201 12 G C -1.453 173.436 174.900 -0.018 0.000 1.374 12 G CA 0.326 45.418 45.100 -0.014 0.000 1.039 12 G HN 0.189 nan 8.290 nan 0.000 0.576 13 P HA 0.160 nan 4.420 nan 0.000 0.245 13 P C 0.200 177.481 177.300 -0.033 0.000 1.206 13 P CA -0.062 63.025 63.100 -0.022 0.000 0.781 13 P CB 0.224 31.913 31.700 -0.018 0.000 0.994 14 V N 2.740 122.629 119.914 -0.042 0.000 2.470 14 V HA 0.149 4.269 4.120 0.000 0.000 0.276 14 V C 0.465 176.531 176.094 -0.046 0.000 1.040 14 V CA 0.289 62.554 62.300 -0.058 0.000 1.008 14 V CB -0.045 31.730 31.823 -0.081 0.000 0.990 14 V HN 0.299 nan 8.190 nan 0.000 0.477 15 Q N 4.030 123.804 119.800 -0.043 0.000 2.391 15 Q HA 0.828 5.169 4.340 0.000 0.000 0.279 15 Q C -0.586 175.395 176.000 -0.032 0.000 1.028 15 Q CA -0.800 54.984 55.803 -0.032 0.000 0.836 15 Q CB 2.647 31.369 28.738 -0.027 0.000 1.414 15 Q HN 0.774 nan 8.270 nan 0.000 0.397 16 G N 0.940 109.726 108.800 -0.024 0.000 2.488 16 G HA2 0.610 4.570 3.960 0.000 0.000 0.301 16 G HA3 0.610 4.570 3.960 0.000 0.000 0.301 16 G C -1.786 173.099 174.900 -0.025 0.000 1.339 16 G CA -0.837 44.247 45.100 -0.027 0.000 0.803 16 G HN 0.577 nan 8.290 nan 0.000 0.482 17 I N 0.758 121.302 120.570 -0.043 0.000 2.512 17 I HA 0.400 4.570 4.170 0.000 0.000 0.287 17 I C -1.067 174.978 176.117 -0.120 0.000 1.069 17 I CA -0.734 60.527 61.300 -0.064 0.000 1.056 17 I CB 2.055 40.012 38.000 -0.071 0.000 1.229 17 I HN 0.153 nan 8.210 nan 0.000 0.429 18 I N 5.136 125.631 120.570 -0.126 0.000 2.465 18 I HA 0.370 4.540 4.170 0.000 0.000 0.291 18 I C -0.380 175.488 176.117 -0.414 0.000 1.014 18 I CA -0.706 60.434 61.300 -0.267 0.000 1.093 18 I CB 1.698 39.620 38.000 -0.129 0.000 1.267 18 I HN 0.567 nan 8.210 nan 0.000 0.431 19 N N 5.444 123.660 118.700 -0.806 0.000 2.466 19 N HA 0.684 5.424 4.740 0.000 0.000 0.294 19 N C -1.323 173.607 175.510 -0.966 0.000 1.129 19 N CA -0.305 52.184 53.050 -0.935 0.000 0.931 19 N CB 1.450 38.881 38.487 -1.760 0.000 1.193 19 N HN 0.231 nan 8.380 nan 0.000 0.500 20 F N 0.000 119.748 119.950 -0.337 0.000 2.556 20 F HA 0.450 4.977 4.527 0.000 0.000 0.314 20 F C -0.033 175.841 175.800 0.125 0.000 1.106 20 F CA -0.741 57.244 58.000 -0.025 0.000 0.911 20 F CB 2.044 41.046 39.000 0.003 0.000 1.190 20 F HN 0.359 nan 8.300 nan 0.000 0.448 21 E N 2.256 122.735 120.200 0.465 0.000 2.304 21 E HA 0.310 4.660 4.350 0.000 0.000 0.277 21 E C -1.850 174.904 176.600 0.257 0.000 0.898 21 E CA -0.675 55.944 56.400 0.366 0.000 0.764 21 E CB 2.056 32.025 29.700 0.449 0.000 1.216 21 E HN 0.730 nan 8.360 nan 0.000 0.419 22 Q N 4.202 124.111 119.800 0.180 0.000 2.303 22 Q HA 0.277 4.617 4.340 0.000 0.000 0.267 22 Q C -0.298 175.759 176.000 0.095 0.000 1.011 22 Q CA -0.351 55.531 55.803 0.132 0.000 0.740 22 Q CB 1.240 30.049 28.738 0.118 0.000 1.250 22 Q HN 0.541 nan 8.270 nan 0.000 0.458 23 K N 1.375 121.821 120.400 0.078 0.000 2.228 23 K HA 0.006 4.326 4.320 0.000 0.000 0.202 23 K C 0.300 176.927 176.600 0.045 0.000 1.051 23 K CA 1.315 57.635 56.287 0.056 0.000 0.960 23 K CB 0.513 33.038 32.500 0.041 0.000 0.743 23 K HN 0.629 nan 8.250 nan 0.000 0.458 24 E N 0.823 121.050 120.200 0.045 0.000 2.293 24 E HA 0.323 4.673 4.350 0.000 0.000 0.270 24 E C -0.725 175.896 176.600 0.036 0.000 0.879 24 E CA -0.778 55.643 56.400 0.035 0.000 0.756 24 E CB 1.252 30.969 29.700 0.029 0.000 1.208 24 E HN 0.167 nan 8.360 nan 0.000 0.428 25 S N 1.812 117.528 115.700 0.028 0.000 2.593 25 S HA 0.052 4.522 4.470 0.000 0.000 0.300 25 S C 0.888 175.502 174.600 0.023 0.000 1.267 25 S CA 0.609 58.823 58.200 0.024 0.000 1.065 25 S CB 0.254 63.464 63.200 0.016 0.000 0.807 25 S HN 1.523 nan 8.310 nan 0.000 0.499 26 N N 1.002 119.716 118.700 0.024 0.000 2.809 26 N HA -0.145 4.595 4.740 0.000 0.000 0.244 26 N C 0.363 175.893 175.510 0.034 0.000 1.018 26 N CA 1.617 54.680 53.050 0.022 0.000 0.917 26 N CB -1.509 36.979 38.487 0.001 0.000 1.130 26 N HN 1.081 nan 8.380 nan 0.000 0.591 27 G N -0.818 108.007 108.800 0.041 0.000 2.563 27 G HA2 0.521 4.481 3.960 0.000 0.000 0.283 27 G HA3 0.521 4.481 3.960 0.000 0.000 0.283 27 G C -2.485 172.454 174.900 0.065 0.000 1.309 27 G CA -0.747 44.381 45.100 0.046 0.000 1.022 27 G HN 0.186 nan 8.290 nan 0.000 0.501 28 P HA 0.216 nan 4.420 nan 0.000 0.269 28 P C -0.491 176.875 177.300 0.109 0.000 1.209 28 P CA -0.243 62.906 63.100 0.082 0.000 0.776 28 P CB 1.003 32.742 31.700 0.065 0.000 0.876 29 V N 4.177 124.176 119.914 0.142 0.000 2.398 29 V HA 0.246 4.366 4.120 0.000 0.000 0.286 29 V C 0.491 176.712 176.094 0.211 0.000 1.026 29 V CA -0.519 61.900 62.300 0.198 0.000 0.868 29 V CB 1.105 33.075 31.823 0.245 0.000 0.982 29 V HN 0.411 nan 8.190 nan 0.000 0.443 30 K N 3.159 123.700 120.400 0.236 0.000 2.234 30 K HA 0.610 4.930 4.320 0.000 0.000 0.282 30 K C -0.760 176.061 176.600 0.368 0.000 1.039 30 K CA -0.354 56.084 56.287 0.251 0.000 0.928 30 K CB 1.993 34.600 32.500 0.179 0.000 1.039 30 K HN 0.495 nan 8.250 nan 0.000 0.470 31 V N 5.198 125.275 119.914 0.272 0.000 2.483 31 V HA 0.726 4.846 4.120 0.000 0.000 0.297 31 V C -1.971 174.234 176.094 0.185 0.000 1.027 31 V CA -0.384 61.942 62.300 0.043 0.000 0.855 31 V CB 0.415 32.141 31.823 -0.163 0.000 0.995 31 V HN 0.906 nan 8.190 nan 0.000 0.424 32 W N 4.995 126.172 121.300 -0.205 0.000 3.213 32 W HA 0.966 5.626 4.660 0.000 0.000 0.318 32 W C -0.497 175.946 176.519 -0.127 0.000 1.248 32 W CA -0.165 57.097 57.345 -0.137 0.000 1.187 32 W CB 0.876 30.284 29.460 -0.088 0.000 1.403 32 W HN 1.216 nan 8.180 nan 0.000 0.556 33 G N 0.478 109.246 108.800 -0.053 0.000 2.345 33 G HA2 0.435 4.395 3.960 0.000 0.000 0.285 33 G HA3 0.435 4.395 3.960 0.000 0.000 0.285 33 G C -1.797 173.068 174.900 -0.059 0.000 1.297 33 G CA -0.329 44.685 45.100 -0.143 0.000 0.875 33 G HN 1.045 nan 8.290 nan 0.000 0.506 34 S N -0.897 114.764 115.700 -0.065 0.000 2.521 34 S HA 0.806 5.276 4.470 0.000 0.000 0.295 34 S C -0.679 173.885 174.600 -0.060 0.000 1.098 34 S CA -0.695 57.474 58.200 -0.051 0.000 0.999 34 S CB 0.853 64.038 63.200 -0.025 0.000 1.034 34 S HN 0.639 nan 8.310 nan 0.000 0.483 35 I N 4.626 125.154 120.570 -0.069 0.000 2.509 35 I HA 0.503 4.673 4.170 0.000 0.000 0.293 35 I C -0.160 175.919 176.117 -0.064 0.000 1.020 35 I CA -0.777 60.484 61.300 -0.065 0.000 1.088 35 I CB 2.099 40.051 38.000 -0.080 0.000 1.267 35 I HN 0.660 nan 8.210 nan 0.000 0.430 36 K N 2.926 123.293 120.400 -0.055 0.000 2.346 36 K HA 0.791 5.111 4.320 0.000 0.000 0.238 36 K C 0.506 177.071 176.600 -0.058 0.000 1.039 36 K CA -0.427 55.830 56.287 -0.050 0.000 0.861 36 K CB 1.843 34.323 32.500 -0.034 0.000 1.278 36 K HN 0.713 nan 8.250 nan 0.000 0.460 37 G N 0.249 109.021 108.800 -0.047 0.000 2.147 37 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 37 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 37 G C -0.361 174.500 174.900 -0.065 0.000 1.005 37 G CA 0.428 45.502 45.100 -0.044 0.000 0.713 37 G HN 0.338 nan 8.290 nan 0.000 0.515 38 L N 0.792 121.963 121.223 -0.088 0.000 2.352 38 L HA 0.646 4.986 4.340 0.000 0.000 0.269 38 L C 1.433 178.305 176.870 0.004 0.000 1.034 38 L CA -0.499 54.252 54.840 -0.148 0.000 0.806 38 L CB 1.367 43.238 42.059 -0.314 0.000 1.244 38 L HN 0.316 nan 8.230 nan 0.000 0.447 39 T N -1.888 112.742 114.554 0.128 0.000 2.918 39 T HA 0.100 4.450 4.350 0.000 0.000 0.302 39 T C 0.006 174.854 174.700 0.247 0.000 1.045 39 T CA -0.713 61.505 62.100 0.197 0.000 1.114 39 T CB 0.870 69.860 68.868 0.204 0.000 0.965 39 T HN 0.635 nan 8.240 nan 0.000 0.540 40 E N 1.128 121.398 120.200 0.117 0.000 2.442 40 E HA 0.389 4.739 4.350 0.000 0.000 0.262 40 E C 0.852 177.486 176.600 0.056 0.000 1.004 40 E CA 0.769 57.217 56.400 0.080 0.000 0.928 40 E CB -0.443 29.280 29.700 0.039 0.000 0.937 40 E HN 1.159 nan 8.360 nan 0.000 0.446 41 G N 2.046 110.870 108.800 0.039 0.000 2.447 41 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 41 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 41 G C -1.385 173.473 174.900 -0.069 0.000 1.261 41 G CA -0.524 44.559 45.100 -0.028 0.000 1.000 41 G HN 0.466 nan 8.290 nan 0.000 0.515 42 L N 1.853 122.988 121.223 -0.146 0.000 2.371 42 L HA 0.590 4.930 4.340 0.000 0.000 0.272 42 L C 0.507 177.172 176.870 -0.342 0.000 1.124 42 L CA -0.242 54.518 54.840 -0.134 0.000 0.816 42 L CB 0.758 42.774 42.059 -0.071 0.000 1.129 42 L HN 0.629 nan 8.230 nan 0.000 0.448 43 H N 1.291 120.380 119.070 0.032 0.000 2.759 43 H HA 0.359 4.915 4.556 0.000 0.000 0.354 43 H C 0.058 175.438 175.328 0.087 0.000 1.074 43 H CA -0.702 55.386 56.048 0.067 0.000 1.226 43 H CB 1.908 31.704 29.762 0.057 0.000 1.648 43 H HN 0.728 nan 8.280 nan 0.000 0.529 44 G N 1.506 110.433 108.800 0.212 0.000 2.491 44 G HA2 0.234 4.194 3.960 0.000 0.000 0.238 44 G HA3 0.234 4.194 3.960 0.000 0.000 0.238 44 G C -1.030 173.907 174.900 0.062 0.000 1.277 44 G CA 0.093 45.240 45.100 0.079 0.000 0.851 44 G HN 0.389 nan 8.290 nan 0.000 0.573 45 F N 2.117 121.801 119.950 -0.443 0.000 2.671 45 F HA 0.496 5.023 4.527 0.000 0.000 0.332 45 F C -0.501 175.122 175.800 -0.294 0.000 1.189 45 F CA -0.832 57.013 58.000 -0.258 0.000 0.988 45 F CB 1.164 40.124 39.000 -0.068 0.000 1.258 45 F HN 0.647 nan 8.300 nan 0.000 0.471 46 H N 2.780 121.799 119.070 -0.086 0.000 2.980 46 H HA 0.676 5.232 4.556 0.000 0.000 0.367 46 H C -1.348 173.918 175.328 -0.103 0.000 1.206 46 H CA -1.443 54.524 56.048 -0.135 0.000 1.126 46 H CB 2.186 31.788 29.762 -0.267 0.000 1.838 46 H HN 0.235 nan 8.280 nan 0.000 0.552 47 V N 2.650 122.598 119.914 0.057 0.000 2.383 47 V HA 0.126 4.246 4.120 0.000 0.000 0.275 47 V C 0.108 176.271 176.094 0.115 0.000 1.036 47 V CA -0.404 61.936 62.300 0.066 0.000 0.889 47 V CB 0.310 32.157 31.823 0.040 0.000 0.985 47 V HN 0.706 nan 8.190 nan 0.000 0.459 48 H N 2.617 121.688 119.070 0.001 0.000 2.496 48 H HA 0.239 4.795 4.556 0.000 0.000 0.342 48 H C 0.835 176.093 175.328 -0.117 0.000 1.170 48 H CA -0.418 55.644 56.048 0.024 0.000 1.274 48 H CB 2.299 32.102 29.762 0.068 0.000 1.538 48 H HN 0.740 nan 8.280 nan 0.000 0.542 49 E N 1.751 121.858 120.200 -0.155 0.000 2.051 49 E HA -0.105 4.245 4.350 0.000 0.000 0.192 49 E C -0.438 175.802 176.600 -0.601 0.000 0.991 49 E CA 1.064 57.168 56.400 -0.494 0.000 0.799 49 E CB 0.263 29.416 29.700 -0.912 0.000 0.748 49 E HN 0.245 nan 8.360 nan 0.000 0.449 50 F N -0.773 119.187 119.950 0.017 0.000 2.450 50 F HA 0.435 4.962 4.527 0.000 0.000 0.332 50 F C 0.948 176.727 175.800 -0.036 0.000 1.093 50 F CA -0.821 57.165 58.000 -0.023 0.000 1.003 50 F CB 1.695 40.694 39.000 -0.002 0.000 1.151 50 F HN -0.142 nan 8.300 nan 0.000 0.474 51 G N 1.063 109.943 108.800 0.132 0.000 3.741 51 G HA2 0.135 4.095 3.960 0.000 0.000 0.263 51 G HA3 0.135 4.095 3.960 0.000 0.000 0.263 51 G C -0.888 174.043 174.900 0.051 0.000 1.175 51 G CA -0.127 44.998 45.100 0.042 0.000 1.642 51 G HN 0.494 nan 8.290 nan 0.000 0.644 52 D N 0.256 120.707 120.400 0.086 0.000 2.453 52 D HA 0.114 4.754 4.640 0.000 0.000 0.238 52 D C 0.133 176.450 176.300 0.028 0.000 1.088 52 D CA -0.546 53.481 54.000 0.044 0.000 0.854 52 D CB 0.665 41.487 40.800 0.038 0.000 1.076 52 D HN 0.232 nan 8.370 nan 0.000 0.533 53 N N 2.378 121.081 118.700 0.005 0.000 2.238 53 N HA -0.052 4.688 4.740 0.000 0.000 0.222 53 N C 1.067 176.571 175.510 -0.009 0.000 1.133 53 N CA 0.090 53.137 53.050 -0.005 0.000 0.854 53 N CB 0.537 39.016 38.487 -0.012 0.000 1.041 53 N HN 0.402 nan 8.380 nan 0.000 0.510 54 T N -2.682 111.866 114.554 -0.010 0.000 2.915 54 T HA 0.002 4.352 4.350 0.000 0.000 0.269 54 T C 1.170 175.862 174.700 -0.012 0.000 1.071 54 T CA 0.818 62.909 62.100 -0.015 0.000 1.132 54 T CB 0.007 68.862 68.868 -0.022 0.000 0.878 54 T HN 0.161 nan 8.240 nan 0.000 0.479 55 A N 0.530 123.345 122.820 -0.008 0.000 2.855 55 A HA 0.744 5.064 4.320 0.000 0.000 0.301 55 A C 1.157 178.738 177.584 -0.006 0.000 1.076 55 A CA -0.030 52.003 52.037 -0.006 0.000 1.004 55 A CB -0.742 18.256 19.000 -0.003 0.000 1.152 55 A HN 1.156 nan 8.150 nan 0.000 0.531 56 G N -0.828 107.966 108.800 -0.010 0.000 2.601 56 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 56 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 56 G C 0.985 175.871 174.900 -0.022 0.000 1.294 56 G CA -0.092 44.998 45.100 -0.017 0.000 0.912 56 G HN 0.827 nan 8.290 nan 0.000 0.574 57 c N 0.225 118.801 118.600 -0.039 0.000 2.437 57 c HA 0.104 4.674 4.570 0.000 0.000 0.283 57 c C 3.115 177.180 174.090 -0.042 0.000 1.424 57 c CA 1.780 58.069 56.329 -0.067 0.000 1.782 57 c CB -1.631 40.810 42.510 -0.115 0.000 1.833 57 c HN 0.836 nan 8.230 nan 0.000 0.532 58 T N 1.503 116.052 114.554 -0.009 0.000 2.788 58 T HA -0.135 4.215 4.350 0.000 0.000 0.268 58 T C 1.869 176.602 174.700 0.056 0.000 1.044 58 T CA 1.963 64.078 62.100 0.025 0.000 1.139 58 T CB -0.301 68.581 68.868 0.024 0.000 0.867 58 T HN 0.771 nan 8.240 nan 0.000 0.454 59 S N 1.320 117.047 115.700 0.045 0.000 2.607 59 S HA 0.290 4.760 4.470 0.000 0.000 0.224 59 S C 2.088 176.778 174.600 0.150 0.000 0.969 59 S CA 0.390 58.631 58.200 0.068 0.000 0.927 59 S CB -0.295 62.918 63.200 0.023 0.000 0.772 59 S HN 0.476 nan 8.310 nan 0.000 0.533 60 A N 1.454 124.359 122.820 0.141 0.000 2.168 60 A HA 0.490 4.810 4.320 0.000 0.000 0.215 60 A C 1.568 179.354 177.584 0.337 0.000 1.152 60 A CA 0.648 52.809 52.037 0.207 0.000 0.716 60 A CB -1.239 17.800 19.000 0.065 0.000 0.794 60 A HN 1.379 nan 8.150 nan 0.000 0.465 61 G N -0.974 108.035 108.800 0.347 0.000 2.693 61 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 61 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 61 G C -2.577 172.485 174.900 0.271 0.000 1.354 61 G CA -0.228 45.077 45.100 0.342 0.000 0.873 61 G HN 0.473 nan 8.290 nan 0.000 0.562 62 P HA 0.312 nan 4.420 nan 0.000 0.306 62 P C -0.100 177.064 177.300 -0.227 0.000 1.309 62 P CA -0.531 62.522 63.100 -0.077 0.000 0.759 62 P CB 0.359 31.962 31.700 -0.161 0.000 1.314 63 H N -1.262 117.491 119.070 -0.528 0.000 2.897 63 H HA 0.029 4.585 4.556 0.000 0.000 0.347 63 H C 0.061 175.186 175.328 -0.338 0.000 1.068 63 H CA -0.628 55.096 56.048 -0.540 0.000 1.426 63 H CB -0.058 29.437 29.762 -0.445 0.000 1.410 63 H HN 0.265 nan 8.280 nan 0.000 0.597 64 F N 3.436 123.252 119.950 -0.224 0.000 2.571 64 F HA -0.006 4.521 4.527 0.000 0.000 0.384 64 F C 0.149 175.829 175.800 -0.201 0.000 1.058 64 F CA -0.479 57.388 58.000 -0.221 0.000 1.200 64 F CB -0.108 38.793 39.000 -0.166 0.000 1.077 64 F HN 0.506 nan 8.300 nan 0.000 0.558 65 N N 7.875 126.301 118.700 -0.456 0.000 2.700 65 N HA 0.291 5.031 4.740 0.000 0.000 0.242 65 N C -2.226 173.050 175.510 -0.390 0.000 1.541 65 N CA -1.296 51.492 53.050 -0.437 0.000 0.764 65 N CB 0.577 38.834 38.487 -0.383 0.000 1.319 65 N HN 0.250 nan 8.380 nan 0.000 0.518 66 P HA -0.038 nan 4.420 nan 0.000 0.223 66 P C 0.828 178.028 177.300 -0.166 0.000 1.151 66 P CA 0.721 63.638 63.100 -0.305 0.000 0.787 66 P CB 0.602 32.099 31.700 -0.338 0.000 0.788 67 L N -0.814 120.297 121.223 -0.188 0.000 2.611 67 L HA 0.153 4.493 4.340 0.000 0.000 0.229 67 L C 0.455 177.291 176.870 -0.057 0.000 1.137 67 L CA -0.068 54.720 54.840 -0.086 0.000 0.901 67 L CB -0.617 41.399 42.059 -0.071 0.000 1.098 67 L HN -0.166 nan 8.230 nan 0.000 0.456 68 S N 0.778 116.438 115.700 -0.067 0.000 3.631 68 S HA -0.166 4.304 4.470 0.000 0.000 0.366 68 S C 0.504 175.107 174.600 0.006 0.000 0.993 68 S CA 0.648 58.830 58.200 -0.030 0.000 1.167 68 S CB -1.164 62.023 63.200 -0.021 0.000 0.909 68 S HN 0.443 nan 8.310 nan 0.000 0.478 69 R N 0.328 120.852 120.500 0.041 0.000 2.700 69 R HA 0.525 4.865 4.340 0.000 0.000 0.253 69 R C 0.292 176.648 176.300 0.093 0.000 1.091 69 R CA -0.847 55.275 56.100 0.036 0.000 1.104 69 R CB 0.582 30.873 30.300 -0.015 0.000 1.202 69 R HN 0.114 nan 8.270 nan 0.000 0.532 70 K N 0.011 120.397 120.400 -0.023 0.000 2.090 70 K HA 0.126 4.447 4.320 0.000 0.000 0.249 70 K C -0.213 176.133 176.600 -0.423 0.000 0.995 70 K CA -0.634 55.615 56.287 -0.064 0.000 0.914 70 K CB 0.581 33.058 32.500 -0.037 0.000 1.057 70 K HN 0.607 nan 8.250 nan 0.000 0.462 71 H N -0.938 117.768 119.070 -0.607 0.000 2.897 71 H HA 0.410 4.966 4.556 0.000 0.000 0.347 71 H C 0.486 175.610 175.328 -0.341 0.000 1.068 71 H CA 1.658 57.265 56.048 -0.735 0.000 1.426 71 H CB 0.270 29.852 29.762 -0.299 0.000 1.410 71 H HN 0.740 nan 8.280 nan 0.000 0.597 72 G N 1.697 109.964 108.800 -0.889 0.000 2.682 72 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 72 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 72 G C -0.459 174.148 174.900 -0.489 0.000 1.341 72 G CA -0.510 44.290 45.100 -0.500 0.000 0.784 72 G HN 0.885 nan 8.290 nan 0.000 0.497 73 G N -0.724 107.946 108.800 -0.216 0.000 2.504 73 G HA2 0.548 4.508 3.960 0.000 0.000 0.288 73 G HA3 0.548 4.508 3.960 0.000 0.000 0.288 73 G C -0.894 173.955 174.900 -0.085 0.000 1.182 73 G CA -0.898 44.137 45.100 -0.108 0.000 0.894 73 G HN 0.346 nan 8.290 nan 0.000 0.521 74 P HA -0.069 nan 4.420 nan 0.000 0.221 74 P C 1.011 178.308 177.300 -0.005 0.000 1.145 74 P CA 1.038 64.139 63.100 0.001 0.000 0.795 74 P CB 0.319 32.049 31.700 0.050 0.000 0.775 75 K N -0.577 119.817 120.400 -0.010 0.000 2.418 75 K HA 0.046 4.366 4.320 0.000 0.000 0.195 75 K C 0.462 177.048 176.600 -0.022 0.000 1.035 75 K CA 0.331 56.613 56.287 -0.009 0.000 1.003 75 K CB -0.232 32.266 32.500 -0.003 0.000 0.793 75 K HN 0.200 nan 8.250 nan 0.000 0.494 76 D N 0.331 120.705 120.400 -0.044 0.000 2.302 76 D HA -0.006 4.634 4.640 0.000 0.000 0.248 76 D C 0.890 177.159 176.300 -0.052 0.000 1.094 76 D CA -0.083 53.885 54.000 -0.053 0.000 0.897 76 D CB 1.620 42.371 40.800 -0.081 0.000 1.200 76 D HN -0.094 nan 8.370 nan 0.000 0.429 77 E N 0.728 120.904 120.200 -0.041 0.000 2.072 77 E HA -0.183 4.167 4.350 0.000 0.000 0.191 77 E C 0.166 176.735 176.600 -0.051 0.000 0.985 77 E CA 0.965 57.344 56.400 -0.034 0.000 0.801 77 E CB 0.142 29.828 29.700 -0.023 0.000 0.750 77 E HN 0.339 nan 8.360 nan 0.000 0.452 78 E N 0.553 120.714 120.200 -0.065 0.000 1.941 78 E HA 0.175 4.525 4.350 0.000 0.000 0.275 78 E C -0.903 175.608 176.600 -0.147 0.000 1.113 78 E CA -0.243 56.104 56.400 -0.088 0.000 0.878 78 E CB -0.019 29.636 29.700 -0.076 0.000 1.070 78 E HN 0.162 nan 8.360 nan 0.000 0.399 79 R N 1.506 121.907 120.500 -0.166 0.000 2.734 79 R HA 0.454 4.794 4.340 0.000 0.000 0.271 79 R C -1.077 175.102 176.300 -0.202 0.000 1.021 79 R CA -0.826 55.117 56.100 -0.262 0.000 0.893 79 R CB 0.498 30.676 30.300 -0.203 0.000 1.244 79 R HN 0.344 nan 8.270 nan 0.000 0.464 80 H N -0.003 118.986 119.070 -0.135 0.000 2.629 80 H HA 0.132 4.688 4.556 0.000 0.000 0.357 80 H C 0.890 176.099 175.328 -0.198 0.000 1.121 80 H CA -0.526 55.432 56.048 -0.150 0.000 1.406 80 H CB 1.508 31.238 29.762 -0.053 0.000 1.456 80 H HN 0.303 nan 8.280 nan 0.000 0.579 81 V N 2.581 122.368 119.914 -0.212 0.000 2.380 81 V HA -0.254 3.866 4.120 0.000 0.000 0.251 81 V C 2.285 178.348 176.094 -0.052 0.000 1.063 81 V CA 2.357 64.494 62.300 -0.271 0.000 1.055 81 V CB -0.732 30.688 31.823 -0.671 0.000 0.657 81 V HN 1.084 nan 8.190 nan 0.000 0.455 82 G N -0.717 108.091 108.800 0.013 0.000 2.848 82 G HA2 -0.072 3.888 3.960 0.000 0.000 0.208 82 G HA3 -0.072 3.888 3.960 0.000 0.000 0.208 82 G C 0.186 175.108 174.900 0.036 0.000 1.152 82 G CA -0.067 45.083 45.100 0.083 0.000 0.789 82 G HN 0.465 nan 8.290 nan 0.000 0.531 83 D N 0.868 121.286 120.400 0.031 0.000 2.435 83 D HA 0.182 4.822 4.640 0.000 0.000 0.230 83 D C 1.114 177.480 176.300 0.110 0.000 1.215 83 D CA 0.001 54.028 54.000 0.044 0.000 0.947 83 D CB 1.143 41.864 40.800 -0.133 0.000 1.048 83 D HN 0.137 nan 8.370 nan 0.000 0.512 84 L N 1.229 122.575 121.223 0.206 0.000 2.653 84 L HA 0.224 4.564 4.340 0.000 0.000 0.231 84 L C 1.560 178.582 176.870 0.253 0.000 1.153 84 L CA -0.197 54.776 54.840 0.222 0.000 0.933 84 L CB -0.245 41.972 42.059 0.264 0.000 1.175 84 L HN 0.530 nan 8.230 nan 0.000 0.473 85 G N 0.852 109.798 108.800 0.243 0.000 2.498 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 85 G C -0.238 174.780 174.900 0.196 0.000 1.170 85 G CA -0.423 44.796 45.100 0.198 0.000 0.944 85 G HN 0.273 nan 8.290 nan 0.000 0.567 86 N N 0.103 118.882 118.700 0.132 0.000 2.335 86 N HA 0.636 5.376 4.740 0.000 0.000 0.304 86 N C 0.044 175.561 175.510 0.012 0.000 1.135 86 N CA 0.282 53.386 53.050 0.091 0.000 0.817 86 N CB 2.146 40.668 38.487 0.059 0.000 1.294 86 N HN 1.259 nan 8.380 nan 0.000 0.497 87 V N -1.568 118.321 119.914 -0.041 0.000 2.769 87 V HA 0.693 4.813 4.120 0.000 0.000 0.312 87 V C 0.066 176.145 176.094 -0.024 0.000 1.058 87 V CA -0.499 61.715 62.300 -0.144 0.000 0.952 87 V CB 1.626 33.216 31.823 -0.388 0.000 1.019 87 V HN 0.525 nan 8.190 nan 0.000 0.445 88 T N 3.253 117.787 114.554 -0.033 0.000 2.770 88 T HA 0.745 5.095 4.350 0.000 0.000 0.283 88 T C 0.066 174.778 174.700 0.020 0.000 0.988 88 T CA 0.104 62.209 62.100 0.009 0.000 0.957 88 T CB 1.197 70.060 68.868 -0.008 0.000 0.930 88 T HN 1.313 nan 8.240 nan 0.000 0.443 89 A N 3.585 126.453 122.820 0.081 0.000 2.301 89 A HA 0.612 4.932 4.320 0.000 0.000 0.298 89 A C 0.360 177.968 177.584 0.040 0.000 1.185 89 A CA -0.890 51.184 52.037 0.062 0.000 0.830 89 A CB 0.242 19.311 19.000 0.116 0.000 1.112 89 A HN 0.870 nan 8.150 nan 0.000 0.508 90 D N 1.490 121.901 120.400 0.017 0.000 2.414 90 D HA 0.118 4.758 4.640 0.000 0.000 0.259 90 D C 1.103 177.413 176.300 0.016 0.000 1.269 90 D CA -0.103 53.904 54.000 0.011 0.000 1.028 90 D CB 0.386 41.187 40.800 0.002 0.000 1.093 90 D HN 0.496 nan 8.370 nan 0.000 0.545 91 K N -0.888 119.518 120.400 0.011 0.000 2.218 91 K HA -0.186 4.134 4.320 0.000 0.000 0.205 91 K C 0.469 177.076 176.600 0.011 0.000 1.046 91 K CA 1.669 57.963 56.287 0.012 0.000 0.933 91 K CB -0.219 32.286 32.500 0.007 0.000 0.728 91 K HN 0.263 nan 8.250 nan 0.000 0.454 92 D N -0.151 120.253 120.400 0.007 0.000 2.328 92 D HA 0.101 4.741 4.640 0.000 0.000 0.221 92 D C 0.767 177.069 176.300 0.003 0.000 1.072 92 D CA 0.854 54.856 54.000 0.004 0.000 0.850 92 D CB 0.615 41.415 40.800 0.000 0.000 0.922 92 D HN 0.539 nan 8.370 nan 0.000 0.516 93 G N 0.539 109.344 108.800 0.008 0.000 2.143 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 93 G C 0.299 175.190 174.900 -0.016 0.000 0.981 93 G CA 0.107 45.209 45.100 0.004 0.000 0.665 93 G HN 0.289 nan 8.290 nan 0.000 0.528 94 V N 0.844 120.750 119.914 -0.013 0.000 2.394 94 V HA 0.746 4.866 4.120 0.000 0.000 0.282 94 V C 0.624 176.702 176.094 -0.028 0.000 1.031 94 V CA -0.087 62.198 62.300 -0.025 0.000 0.881 94 V CB 1.593 33.405 31.823 -0.019 0.000 0.982 94 V HN 1.105 nan 8.190 nan 0.000 0.451 95 A N 3.680 126.471 122.820 -0.050 0.000 2.256 95 A HA 0.552 4.872 4.320 0.000 0.000 0.317 95 A C -0.331 177.207 177.584 -0.076 0.000 1.318 95 A CA -0.598 51.400 52.037 -0.066 0.000 0.894 95 A CB 0.185 19.126 19.000 -0.098 0.000 1.165 95 A HN 0.754 nan 8.150 nan 0.000 0.525 96 D N 3.016 123.383 120.400 -0.056 0.000 2.468 96 D HA 0.263 4.903 4.640 0.000 0.000 0.218 96 D C 0.069 176.336 176.300 -0.055 0.000 1.155 96 D CA 0.278 54.256 54.000 -0.038 0.000 0.924 96 D CB 1.110 41.902 40.800 -0.013 0.000 1.029 96 D HN 0.219 nan 8.370 nan 0.000 0.515 97 V N 1.581 121.440 119.914 -0.092 0.000 2.614 97 V HA 0.265 4.385 4.120 0.000 0.000 0.291 97 V C 0.739 176.820 176.094 -0.020 0.000 1.049 97 V CA 0.120 62.332 62.300 -0.146 0.000 1.038 97 V CB 1.431 33.079 31.823 -0.291 0.000 0.980 97 V HN 0.426 nan 8.190 nan 0.000 0.481 98 S N 5.277 120.965 115.700 -0.021 0.000 2.614 98 S HA 0.668 5.138 4.470 0.000 0.000 0.259 98 S C -1.121 173.497 174.600 0.031 0.000 1.118 98 S CA -0.425 57.802 58.200 0.044 0.000 1.065 98 S CB 0.243 63.454 63.200 0.019 0.000 1.121 98 S HN 0.558 nan 8.310 nan 0.000 0.458 99 I N 2.936 123.549 120.570 0.072 0.000 2.769 99 I HA 0.515 4.685 4.170 0.000 0.000 0.298 99 I C -0.576 175.605 176.117 0.105 0.000 1.128 99 I CA -0.586 60.764 61.300 0.083 0.000 1.031 99 I CB 2.350 40.424 38.000 0.123 0.000 1.235 99 I HN 0.542 nan 8.210 nan 0.000 0.423 100 E N 3.912 124.166 120.200 0.091 0.000 2.248 100 E HA 0.478 4.828 4.350 0.000 0.000 0.267 100 E C -1.959 174.702 176.600 0.102 0.000 0.877 100 E CA -0.519 55.940 56.400 0.097 0.000 0.759 100 E CB 2.404 32.142 29.700 0.064 0.000 1.182 100 E HN 0.592 nan 8.360 nan 0.000 0.418 101 D N 1.460 121.933 120.400 0.122 0.000 2.934 101 D HA 0.278 4.918 4.640 0.000 0.000 0.230 101 D C -0.736 175.633 176.300 0.115 0.000 1.204 101 D CA -0.391 53.679 54.000 0.117 0.000 0.873 101 D CB 1.990 42.874 40.800 0.140 0.000 1.645 101 D HN 0.208 nan 8.370 nan 0.000 0.502 102 S N 1.293 117.049 115.700 0.094 0.000 2.539 102 S HA 0.097 4.567 4.470 0.000 0.000 0.221 102 S C 1.351 176.014 174.600 0.105 0.000 0.987 102 S CA -0.253 58.002 58.200 0.091 0.000 0.929 102 S CB 0.606 63.845 63.200 0.066 0.000 0.832 102 S HN 0.397 nan 8.310 nan 0.000 0.492 103 V N 2.372 122.354 119.914 0.113 0.000 2.426 103 V HA 0.151 4.271 4.120 0.000 0.000 0.242 103 V C 1.127 177.340 176.094 0.199 0.000 1.036 103 V CA 0.658 63.045 62.300 0.144 0.000 1.044 103 V CB -0.329 31.540 31.823 0.077 0.000 0.688 103 V HN 0.556 nan 8.190 nan 0.000 0.462 104 I N -1.235 119.433 120.570 0.163 0.000 3.004 104 I HA 0.481 4.651 4.170 0.000 0.000 0.287 104 I C 0.162 176.391 176.117 0.187 0.000 1.144 104 I CA 0.447 61.864 61.300 0.194 0.000 1.353 104 I CB 0.820 38.930 38.000 0.183 0.000 1.417 104 I HN 0.141 nan 8.210 nan 0.000 0.602 105 S N 2.242 118.047 115.700 0.174 0.000 2.625 105 S HA 0.552 5.022 4.470 0.000 0.000 0.271 105 S C -0.201 174.441 174.600 0.070 0.000 1.161 105 S CA -0.898 57.376 58.200 0.123 0.000 0.820 105 S CB 1.593 64.861 63.200 0.113 0.000 1.137 105 S HN 0.699 nan 8.310 nan 0.000 0.470 106 L N 2.381 123.633 121.223 0.048 0.000 2.818 106 L HA 0.395 4.735 4.340 0.000 0.000 0.243 106 L C 0.334 177.207 176.870 0.005 0.000 1.185 106 L CA -0.068 54.773 54.840 0.002 0.000 0.988 106 L CB 0.127 42.194 42.059 0.015 0.000 1.292 106 L HN 0.677 nan 8.230 nan 0.000 0.519 107 S N -1.487 114.228 115.700 0.024 0.000 2.588 107 S HA 0.821 5.291 4.470 0.000 0.000 0.269 107 S C -0.173 174.446 174.600 0.030 0.000 1.157 107 S CA -0.050 58.161 58.200 0.019 0.000 0.824 107 S CB 2.096 65.306 63.200 0.017 0.000 1.126 107 S HN 0.360 nan 8.310 nan 0.000 0.464 108 G N 1.547 110.362 108.800 0.024 0.000 2.681 108 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 108 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 108 G C -0.050 174.885 174.900 0.058 0.000 1.353 108 G CA 0.386 45.499 45.100 0.022 0.000 0.872 108 G HN 0.771 nan 8.290 nan 0.000 0.557 109 D N -0.263 120.161 120.400 0.039 0.000 2.144 109 D HA -0.043 4.597 4.640 0.000 0.000 0.199 109 D C 1.650 178.159 176.300 0.348 0.000 0.984 109 D CA 1.570 55.647 54.000 0.127 0.000 0.834 109 D CB -0.171 40.655 40.800 0.042 0.000 0.955 109 D HN 0.629 nan 8.370 nan 0.000 0.465 110 H N -0.716 118.437 119.070 0.138 0.000 2.537 110 H HA 0.183 4.739 4.556 0.000 0.000 0.295 110 H C 0.381 175.873 175.328 0.272 0.000 1.054 110 H CA -0.948 55.240 56.048 0.234 0.000 1.156 110 H CB 0.180 30.009 29.762 0.110 0.000 1.468 110 H HN 0.014 nan 8.280 nan 0.000 0.551 111 C N 2.126 121.582 119.300 0.261 0.000 2.642 111 C HA 0.006 4.466 4.460 0.000 0.000 0.420 111 C C 2.022 176.977 174.990 -0.058 0.000 1.349 111 C CA -0.101 58.967 59.018 0.082 0.000 1.821 111 C CB -1.149 26.602 27.740 0.019 0.000 2.637 111 C HN 0.735 nan 8.230 nan 0.000 0.605 112 I N 3.917 124.409 120.570 -0.131 0.000 4.018 112 I HA 0.374 4.544 4.170 0.000 0.000 0.337 112 I C 0.470 176.394 176.117 -0.321 0.000 1.327 112 I CA -0.176 60.948 61.300 -0.293 0.000 1.100 112 I CB -0.302 37.562 38.000 -0.227 0.000 1.025 112 I HN 0.464 nan 8.210 nan 0.000 0.396 113 I N 3.647 124.066 120.570 -0.252 0.000 2.683 113 I HA 0.140 4.310 4.170 0.000 0.000 0.286 113 I C 1.512 177.517 176.117 -0.187 0.000 1.175 113 I CA 1.550 62.718 61.300 -0.221 0.000 1.429 113 I CB 0.510 38.419 38.000 -0.152 0.000 1.371 113 I HN 0.565 nan 8.210 nan 0.000 0.569 114 G N 4.959 113.660 108.800 -0.164 0.000 2.176 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 114 G C 0.459 175.278 174.900 -0.135 0.000 0.979 114 G CA -0.252 44.776 45.100 -0.121 0.000 0.641 114 G HN 0.591 nan 8.290 nan 0.000 0.530 115 R N -0.504 119.875 120.500 -0.203 0.000 2.730 115 R HA 0.706 5.046 4.340 0.000 0.000 0.228 115 R C -0.488 175.732 176.300 -0.133 0.000 1.312 115 R CA -0.251 55.725 56.100 -0.207 0.000 1.093 115 R CB 0.598 30.672 30.300 -0.378 0.000 1.583 115 R HN 0.116 nan 8.270 nan 0.000 0.535 116 T N 1.530 116.034 114.554 -0.084 0.000 2.807 116 T HA 0.319 4.669 4.350 0.000 0.000 0.279 116 T C -1.019 173.661 174.700 -0.033 0.000 0.993 116 T CA -0.600 61.473 62.100 -0.045 0.000 0.970 116 T CB 1.204 70.063 68.868 -0.014 0.000 0.950 116 T HN 0.158 nan 8.240 nan 0.000 0.441 117 L N 5.052 126.243 121.223 -0.053 0.000 2.312 117 L HA 0.741 5.081 4.340 0.000 0.000 0.281 117 L C -0.994 175.809 176.870 -0.111 0.000 1.070 117 L CA -0.186 54.602 54.840 -0.086 0.000 0.805 117 L CB 0.962 42.993 42.059 -0.047 0.000 1.174 117 L HN 0.426 nan 8.230 nan 0.000 0.434 118 V N 5.545 125.375 119.914 -0.140 0.000 2.656 118 V HA 0.510 4.630 4.120 0.000 0.000 0.307 118 V C -0.657 175.370 176.094 -0.111 0.000 1.051 118 V CA -0.768 61.421 62.300 -0.185 0.000 0.893 118 V CB 1.998 33.599 31.823 -0.369 0.000 0.999 118 V HN 0.581 nan 8.190 nan 0.000 0.426 119 V N 4.628 124.502 119.914 -0.067 0.000 2.483 119 V HA 0.604 4.724 4.120 0.000 0.000 0.295 119 V C -0.511 175.547 176.094 -0.060 0.000 1.035 119 V CA -0.206 62.135 62.300 0.068 0.000 0.896 119 V CB 1.537 33.442 31.823 0.137 0.000 0.986 119 V HN 0.906 nan 8.190 nan 0.000 0.447 120 H N 3.289 122.434 119.070 0.125 0.000 2.595 120 H HA 0.326 4.882 4.556 0.000 0.000 0.346 120 H C 0.609 176.083 175.328 0.243 0.000 1.181 120 H CA 0.055 56.197 56.048 0.156 0.000 1.242 120 H CB 2.133 32.003 29.762 0.181 0.000 1.652 120 H HN 0.864 nan 8.280 nan 0.000 0.548 121 E N 1.174 121.586 120.200 0.353 0.000 2.077 121 E HA -0.091 4.259 4.350 0.000 0.000 0.193 121 E C -0.355 176.417 176.600 0.286 0.000 0.989 121 E CA 1.195 57.771 56.400 0.293 0.000 0.800 121 E CB 0.385 30.201 29.700 0.194 0.000 0.746 121 E HN 0.407 nan 8.360 nan 0.000 0.452 122 K N -0.656 119.863 120.400 0.197 0.000 2.346 122 K HA 0.580 4.900 4.320 0.000 0.000 0.238 122 K C -0.876 175.727 176.600 0.005 0.000 1.039 122 K CA -0.654 55.657 56.287 0.039 0.000 0.861 122 K CB 1.585 34.107 32.500 0.038 0.000 1.278 122 K HN 0.050 nan 8.250 nan 0.000 0.460 123 A N 0.997 123.784 122.820 -0.056 0.000 2.445 123 A HA 0.043 4.363 4.320 0.000 0.000 0.242 123 A C -0.376 177.234 177.584 0.043 0.000 1.075 123 A CA 0.063 52.089 52.037 -0.020 0.000 0.777 123 A CB 0.084 19.064 19.000 -0.034 0.000 1.013 123 A HN 0.667 nan 8.150 nan 0.000 0.493 124 D N 0.810 121.266 120.400 0.094 0.000 2.277 124 D HA 0.188 4.828 4.640 0.000 0.000 0.249 124 D C 0.068 176.451 176.300 0.138 0.000 1.134 124 D CA -0.274 53.827 54.000 0.167 0.000 0.863 124 D CB 1.074 42.059 40.800 0.309 0.000 1.143 124 D HN 0.504 nan 8.370 nan 0.000 0.458 125 D N 3.712 124.182 120.400 0.118 0.000 2.319 125 D HA -0.037 4.603 4.640 0.000 0.000 0.230 125 D C 1.098 177.460 176.300 0.103 0.000 1.094 125 D CA -0.177 53.874 54.000 0.085 0.000 0.856 125 D CB -0.659 40.171 40.800 0.050 0.000 0.915 125 D HN 0.550 nan 8.370 nan 0.000 0.517 126 L N -1.149 120.175 121.223 0.169 0.000 3.839 126 L HA -0.247 4.093 4.340 0.000 0.000 0.416 126 L C 1.319 178.230 176.870 0.068 0.000 1.195 126 L CA 0.295 55.196 54.840 0.102 0.000 0.946 126 L CB -2.321 39.760 42.059 0.036 0.000 1.891 126 L HN 0.437 nan 8.230 nan 0.000 0.963 127 G N -0.712 108.194 108.800 0.176 0.000 2.143 127 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 127 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 127 G C 0.612 175.540 174.900 0.045 0.000 0.981 127 G CA 0.548 45.716 45.100 0.113 0.000 0.665 127 G HN 0.533 nan 8.290 nan 0.000 0.528 128 K N 0.141 120.566 120.400 0.042 0.000 2.440 128 K HA 0.323 4.643 4.320 0.000 0.000 0.206 128 K C 2.014 178.625 176.600 0.018 0.000 1.025 128 K CA 0.316 56.616 56.287 0.021 0.000 1.135 128 K CB 0.818 33.327 32.500 0.016 0.000 0.856 128 K HN 0.268 nan 8.250 nan 0.000 0.502 129 G N 0.631 109.444 108.800 0.021 0.000 2.813 129 G HA2 0.047 4.007 3.960 0.000 0.000 0.209 129 G HA3 0.047 4.007 3.960 0.000 0.000 0.209 129 G C 0.986 175.890 174.900 0.007 0.000 1.150 129 G CA 0.412 45.520 45.100 0.013 0.000 0.785 129 G HN 0.378 nan 8.290 nan 0.000 0.535 130 G N -0.022 108.782 108.800 0.006 0.000 2.143 130 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 130 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 130 G C 0.056 174.956 174.900 0.000 0.000 0.991 130 G CA 0.546 45.647 45.100 0.002 0.000 0.689 130 G HN 1.136 nan 8.290 nan 0.000 0.522 131 N N -1.571 117.128 118.700 -0.001 0.000 2.571 131 N HA 0.499 5.239 4.740 0.000 0.000 0.273 131 N C 0.580 176.085 175.510 -0.008 0.000 1.340 131 N CA -0.321 52.726 53.050 -0.004 0.000 0.789 131 N CB 0.714 39.198 38.487 -0.005 0.000 1.514 131 N HN 0.062 nan 8.380 nan 0.000 0.499 132 E N -0.245 119.949 120.200 -0.010 0.000 2.058 132 E HA -0.311 4.039 4.350 0.000 0.000 0.194 132 E C 0.916 177.502 176.600 -0.024 0.000 0.997 132 E CA 1.534 57.926 56.400 -0.013 0.000 0.801 132 E CB 0.050 29.742 29.700 -0.012 0.000 0.746 132 E HN 0.685 nan 8.360 nan 0.000 0.450 133 E N 0.326 120.507 120.200 -0.031 0.000 2.118 133 E HA -0.182 4.168 4.350 0.000 0.000 0.195 133 E C 1.966 178.522 176.600 -0.074 0.000 0.992 133 E CA 1.428 57.795 56.400 -0.054 0.000 0.804 133 E CB -0.449 29.225 29.700 -0.044 0.000 0.741 133 E HN 0.160 nan 8.360 nan 0.000 0.458 134 S N -0.948 114.727 115.700 -0.042 0.000 2.383 134 S HA -0.190 4.280 4.470 0.000 0.000 0.229 134 S C 1.960 176.557 174.600 -0.005 0.000 1.030 134 S CA 2.099 60.284 58.200 -0.025 0.000 1.002 134 S CB -0.785 62.419 63.200 0.008 0.000 0.829 134 S HN 0.610 nan 8.310 nan 0.000 0.467 135 T N -1.999 112.553 114.554 -0.002 0.000 3.160 135 T HA 0.219 4.569 4.350 0.000 0.000 0.257 135 T C 1.308 176.030 174.700 0.037 0.000 1.147 135 T CA 0.492 62.607 62.100 0.024 0.000 1.064 135 T CB -0.066 68.808 68.868 0.009 0.000 0.949 135 T HN 0.455 nan 8.240 nan 0.000 0.526 136 K N 0.570 120.941 120.400 -0.047 0.000 2.362 136 K HA 0.143 4.463 4.320 0.000 0.000 0.203 136 K C 2.075 178.469 176.600 -0.343 0.000 1.198 136 K CA 0.969 57.210 56.287 -0.077 0.000 0.908 136 K CB 0.577 33.007 32.500 -0.117 0.000 1.236 136 K HN 0.420 nan 8.250 nan 0.000 0.487 137 T N -3.346 110.906 114.554 -0.504 0.000 3.058 137 T HA 0.235 4.585 4.350 0.000 0.000 0.278 137 T C 1.247 175.517 174.700 -0.717 0.000 0.974 137 T CA 0.398 62.081 62.100 -0.695 0.000 0.893 137 T CB 1.053 69.701 68.868 -0.366 0.000 1.138 137 T HN 0.297 nan 8.240 nan 0.000 0.529 138 G N 2.640 111.053 108.800 -0.647 0.000 2.155 138 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 138 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 138 G C 0.414 175.266 174.900 -0.080 0.000 0.983 138 G CA 0.150 45.121 45.100 -0.215 0.000 0.676 138 G HN 0.670 nan 8.290 nan 0.000 0.528 139 N N -2.171 116.462 118.700 -0.112 0.000 2.725 139 N HA -0.254 4.486 4.740 0.000 0.000 0.249 139 N C 1.345 176.836 175.510 -0.032 0.000 1.103 139 N CA 1.458 54.476 53.050 -0.052 0.000 0.707 139 N CB -1.348 37.127 38.487 -0.021 0.000 1.043 139 N HN 1.558 nan 8.380 nan 0.000 0.553 140 A N -0.175 122.599 122.820 -0.078 0.000 2.238 140 A HA 0.443 4.763 4.320 0.000 0.000 0.208 140 A C 1.571 179.175 177.584 0.034 0.000 1.177 140 A CA 1.612 53.610 52.037 -0.065 0.000 0.804 140 A CB -0.152 18.721 19.000 -0.211 0.000 0.823 140 A HN 1.180 nan 8.150 nan 0.000 0.482 141 G N -0.316 108.519 108.800 0.058 0.000 2.553 141 G HA2 -0.114 3.846 3.960 0.000 0.000 0.242 141 G HA3 -0.114 3.846 3.960 0.000 0.000 0.242 141 G C 0.392 175.471 174.900 0.297 0.000 1.277 141 G CA 0.299 45.487 45.100 0.146 0.000 0.910 141 G HN 1.732 nan 8.290 nan 0.000 0.576 142 S N -0.295 115.544 115.700 0.232 0.000 2.600 142 S HA 0.569 5.039 4.470 0.000 0.000 0.265 142 S C 0.468 175.168 174.600 0.167 0.000 1.325 142 S CA 0.254 58.568 58.200 0.189 0.000 1.002 142 S CB 0.993 64.253 63.200 0.100 0.000 0.921 142 S HN 0.815 nan 8.310 nan 0.000 0.554 143 R N 1.406 121.908 120.500 0.004 0.000 2.205 143 R HA 0.320 4.660 4.340 0.000 0.000 0.342 143 R C 0.531 176.765 176.300 -0.111 0.000 1.058 143 R CA -0.273 55.708 56.100 -0.199 0.000 0.904 143 R CB 0.223 30.392 30.300 -0.219 0.000 1.089 143 R HN 0.635 nan 8.270 nan 0.000 0.471 144 L N 1.359 122.523 121.223 -0.099 0.000 2.131 144 L HA 0.150 4.490 4.340 0.000 0.000 0.206 144 L C 0.862 177.689 176.870 -0.070 0.000 1.087 144 L CA 0.660 55.465 54.840 -0.058 0.000 0.767 144 L CB -0.000 42.031 42.059 -0.046 0.000 0.917 144 L HN 0.601 nan 8.230 nan 0.000 0.441 145 A N -1.028 121.736 122.820 -0.094 0.000 2.604 145 A HA 0.603 4.923 4.320 0.000 0.000 0.295 145 A C -1.112 176.417 177.584 -0.091 0.000 1.067 145 A CA -0.578 51.414 52.037 -0.075 0.000 0.683 145 A CB 1.260 20.228 19.000 -0.052 0.000 1.281 145 A HN 0.246 nan 8.150 nan 0.000 0.407 146 c N -0.723 117.832 118.600 -0.075 0.000 3.321 146 c HA 1.062 5.632 4.570 0.000 0.000 0.329 146 c C 0.097 174.159 174.090 -0.048 0.000 1.394 146 c CA -0.021 56.260 56.329 -0.080 0.000 1.291 146 c CB 1.231 43.669 42.510 -0.120 0.000 1.606 146 c HN 2.469 nan 8.230 nan 0.000 0.463 147 G N -0.137 108.638 108.800 -0.041 0.000 2.646 147 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 147 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 147 G C -1.645 173.237 174.900 -0.030 0.000 1.445 147 G CA -0.492 44.592 45.100 -0.027 0.000 0.814 147 G HN 1.307 nan 8.290 nan 0.000 0.495 148 V N 1.202 121.098 119.914 -0.031 0.000 2.583 148 V HA 0.291 4.411 4.120 0.000 0.000 0.287 148 V C 0.610 176.669 176.094 -0.057 0.000 1.051 148 V CA -0.348 61.924 62.300 -0.046 0.000 1.010 148 V CB 1.235 33.035 31.823 -0.039 0.000 0.988 148 V HN 0.540 nan 8.190 nan 0.000 0.478 149 I N 4.355 124.862 120.570 -0.104 0.000 2.452 149 I HA 0.407 4.577 4.170 0.000 0.000 0.287 149 I C 0.996 177.029 176.117 -0.141 0.000 1.079 149 I CA 0.678 61.883 61.300 -0.159 0.000 1.387 149 I CB 0.531 38.326 38.000 -0.342 0.000 1.404 149 I HN 0.761 nan 8.210 nan 0.000 0.522 150 G N 6.439 115.183 108.800 -0.094 0.000 2.511 150 G HA2 0.680 4.640 3.960 0.000 0.000 0.318 150 G HA3 0.680 4.640 3.960 0.000 0.000 0.318 150 G C -0.529 174.335 174.900 -0.060 0.000 1.210 150 G CA -0.839 44.219 45.100 -0.070 0.000 0.969 150 G HN 0.459 nan 8.290 nan 0.000 0.484 151 I N 1.136 121.679 120.570 -0.046 0.000 2.556 151 I HA 0.358 4.528 4.170 0.000 0.000 0.284 151 I C 0.903 177.016 176.117 -0.007 0.000 1.114 151 I CA 0.043 61.327 61.300 -0.027 0.000 1.418 151 I CB 1.202 39.189 38.000 -0.021 0.000 1.394 151 I HN 0.493 nan 8.210 nan 0.000 0.552 152 A N 6.151 128.976 122.820 0.009 0.000 2.330 152 A HA 0.498 4.818 4.320 0.000 0.000 0.329 152 A C -0.313 177.287 177.584 0.026 0.000 1.135 152 A CA -0.555 51.494 52.037 0.019 0.000 0.817 152 A CB 1.316 20.333 19.000 0.029 0.000 1.269 152 A HN 0.729 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.816 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481