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 2gbv_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG 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 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 T N 2.399 116.993 114.554 0.066 0.000 2.859 2 T HA 0.646 4.996 4.350 0.000 0.000 0.281 2 T C -0.140 174.618 174.700 0.098 0.000 1.005 2 T CA -0.252 61.887 62.100 0.065 0.000 1.025 2 T CB 1.313 70.210 68.868 0.048 0.000 0.977 2 T HN 0.603 nan 8.240 nan 0.000 0.458 3 K N 0.865 121.320 120.400 0.092 0.000 2.385 3 K HA 0.849 5.169 4.320 0.000 0.000 0.248 3 K C -0.932 175.719 176.600 0.085 0.000 0.955 3 K CA -0.851 55.511 56.287 0.125 0.000 0.816 3 K CB 2.411 34.988 32.500 0.130 0.000 1.250 3 K HN 0.688 nan 8.250 nan 0.000 0.434 4 A N 0.862 123.753 122.820 0.120 0.000 2.593 4 A HA 0.848 5.168 4.320 0.000 0.000 0.290 4 A C -1.742 175.945 177.584 0.171 0.000 1.126 4 A CA -0.740 51.337 52.037 0.067 0.000 0.695 4 A CB 2.024 20.963 19.000 -0.101 0.000 1.290 4 A HN 0.410 nan 8.150 nan 0.000 0.414 5 V N -0.753 119.233 119.914 0.119 0.000 2.969 5 V HA 0.795 4.915 4.120 0.000 0.000 0.304 5 V C -1.078 175.084 176.094 0.113 0.000 1.192 5 V CA 0.274 62.649 62.300 0.125 0.000 0.962 5 V CB 1.903 33.731 31.823 0.009 0.000 1.045 5 V HN 2.210 nan 8.190 nan 0.000 0.428 6 A N 5.196 128.106 122.820 0.150 0.000 2.359 6 A HA 0.815 5.135 4.320 0.000 0.000 0.303 6 A C -1.184 176.424 177.584 0.040 0.000 1.066 6 A CA -0.502 51.593 52.037 0.096 0.000 0.730 6 A CB 1.835 20.933 19.000 0.163 0.000 1.211 6 A HN 1.113 nan 8.150 nan 0.000 0.439 7 V N 4.155 124.077 119.914 0.012 0.000 2.348 7 V HA 0.264 4.384 4.120 0.000 0.000 0.270 7 V C -0.043 176.050 176.094 -0.001 0.000 1.037 7 V CA -0.108 62.190 62.300 -0.002 0.000 0.872 7 V CB 0.706 32.523 31.823 -0.010 0.000 1.002 7 V HN 0.732 nan 8.190 nan 0.000 0.464 8 L N 6.224 127.448 121.223 0.001 0.000 2.290 8 L HA 0.560 4.900 4.340 0.000 0.000 0.284 8 L C 0.141 177.002 176.870 -0.016 0.000 1.078 8 L CA -0.076 54.762 54.840 -0.003 0.000 0.815 8 L CB 0.736 42.803 42.059 0.015 0.000 1.162 8 L HN 0.585 nan 8.230 nan 0.000 0.435 9 K N 1.599 121.986 120.400 -0.023 0.000 2.508 9 K HA 0.815 5.135 4.320 0.000 0.000 0.260 9 K C -0.392 176.189 176.600 -0.032 0.000 0.949 9 K CA -0.734 55.538 56.287 -0.026 0.000 0.834 9 K CB 2.629 35.116 32.500 -0.021 0.000 1.365 9 K HN 0.685 nan 8.250 nan 0.000 0.437 10 G N -0.227 108.554 108.800 -0.031 0.000 2.911 10 G HA2 0.157 4.117 3.960 0.000 0.000 0.299 10 G HA3 0.157 4.117 3.960 0.000 0.000 0.299 10 G C -0.637 174.249 174.900 -0.024 0.000 1.283 10 G CA -0.431 44.650 45.100 -0.032 0.000 0.805 10 G HN 0.513 nan 8.290 nan 0.000 0.548 11 D N -0.281 120.106 120.400 -0.021 0.000 2.277 11 D HA 0.113 4.753 4.640 0.000 0.000 0.208 11 D C 1.523 177.815 176.300 -0.013 0.000 0.962 11 D CA 1.107 55.098 54.000 -0.015 0.000 0.865 11 D CB 0.384 41.178 40.800 -0.012 0.000 0.939 11 D HN 0.408 nan 8.370 nan 0.000 0.510 12 G N 0.908 109.699 108.800 -0.015 0.000 2.702 12 G HA2 0.313 4.273 3.960 0.000 0.000 0.254 12 G HA3 0.313 4.273 3.960 0.000 0.000 0.254 12 G C -1.695 173.195 174.900 -0.017 0.000 1.380 12 G CA -0.560 44.532 45.100 -0.013 0.000 1.042 12 G HN -0.093 nan 8.290 nan 0.000 0.557 13 P HA 0.125 nan 4.420 nan 0.000 0.249 13 P C 0.072 177.354 177.300 -0.029 0.000 1.229 13 P CA 0.002 63.090 63.100 -0.020 0.000 0.788 13 P CB 0.235 31.926 31.700 -0.015 0.000 1.072 14 V N 2.602 122.493 119.914 -0.038 0.000 2.455 14 V HA 0.162 4.282 4.120 0.000 0.000 0.273 14 V C 0.495 176.563 176.094 -0.043 0.000 1.045 14 V CA 0.185 62.453 62.300 -0.053 0.000 0.976 14 V CB 0.280 32.058 31.823 -0.074 0.000 0.993 14 V HN 0.293 nan 8.190 nan 0.000 0.475 15 Q N 3.979 123.755 119.800 -0.041 0.000 2.482 15 Q HA 0.880 5.220 4.340 0.000 0.000 0.286 15 Q C -0.510 175.472 176.000 -0.031 0.000 1.007 15 Q CA -0.900 54.884 55.803 -0.031 0.000 0.801 15 Q CB 2.765 31.488 28.738 -0.026 0.000 1.455 15 Q HN 0.774 nan 8.270 nan 0.000 0.398 16 G N 0.426 109.212 108.800 -0.023 0.000 2.495 16 G HA2 0.571 4.531 3.960 0.000 0.000 0.294 16 G HA3 0.571 4.531 3.960 0.000 0.000 0.294 16 G C -1.819 173.066 174.900 -0.025 0.000 1.397 16 G CA -0.866 44.219 45.100 -0.026 0.000 0.790 16 G HN 0.563 nan 8.290 nan 0.000 0.486 17 I N 0.752 121.296 120.570 -0.043 0.000 2.499 17 I HA 0.434 4.604 4.170 0.000 0.000 0.288 17 I C -0.989 175.057 176.117 -0.119 0.000 1.048 17 I CA -0.781 60.480 61.300 -0.064 0.000 1.062 17 I CB 2.082 40.040 38.000 -0.070 0.000 1.238 17 I HN 0.157 nan 8.210 nan 0.000 0.426 18 I N 5.510 126.004 120.570 -0.127 0.000 2.436 18 I HA 0.377 4.547 4.170 0.000 0.000 0.289 18 I C -0.489 175.387 176.117 -0.402 0.000 1.010 18 I CA -0.611 60.535 61.300 -0.255 0.000 1.098 18 I CB 1.673 39.605 38.000 -0.113 0.000 1.266 18 I HN 0.546 nan 8.210 nan 0.000 0.434 19 N N 5.815 124.046 118.700 -0.782 0.000 2.456 19 N HA 0.597 5.337 4.740 0.000 0.000 0.296 19 N C -1.191 173.769 175.510 -0.916 0.000 1.102 19 N CA -0.263 52.241 53.050 -0.910 0.000 0.924 19 N CB 2.094 39.562 38.487 -1.699 0.000 1.186 19 N HN 0.220 nan 8.380 nan 0.000 0.492 20 F N 0.107 119.870 119.950 -0.311 0.000 2.540 20 F HA 0.379 4.906 4.527 0.000 0.000 0.317 20 F C 0.414 176.301 175.800 0.145 0.000 1.104 20 F CA -0.763 57.231 58.000 -0.011 0.000 0.913 20 F CB 2.022 41.026 39.000 0.007 0.000 1.170 20 F HN 0.351 nan 8.300 nan 0.000 0.450 21 E N 2.072 122.564 120.200 0.486 0.000 2.308 21 E HA 0.346 4.696 4.350 0.000 0.000 0.275 21 E C -1.777 174.977 176.600 0.256 0.000 0.890 21 E CA -0.708 55.917 56.400 0.375 0.000 0.754 21 E CB 2.047 32.014 29.700 0.444 0.000 1.207 21 E HN 0.713 nan 8.360 nan 0.000 0.426 22 Q N 4.400 124.307 119.800 0.179 0.000 2.337 22 Q HA 0.256 4.596 4.340 0.000 0.000 0.260 22 Q C -0.101 175.954 176.000 0.091 0.000 0.982 22 Q CA -0.383 55.497 55.803 0.128 0.000 0.734 22 Q CB 1.114 29.922 28.738 0.117 0.000 1.272 22 Q HN 0.565 nan 8.270 nan 0.000 0.461 23 K N 1.283 121.727 120.400 0.073 0.000 2.057 23 K HA -0.025 4.295 4.320 0.000 0.000 0.206 23 K C -0.008 176.618 176.600 0.043 0.000 1.050 23 K CA 1.009 57.327 56.287 0.052 0.000 0.935 23 K CB 0.370 32.892 32.500 0.037 0.000 0.715 23 K HN 0.495 nan 8.250 nan 0.000 0.439 24 E N -0.339 119.887 120.200 0.043 0.000 2.238 24 E HA 0.077 4.427 4.350 0.000 0.000 0.267 24 E C 0.547 177.170 176.600 0.039 0.000 0.887 24 E CA -0.138 56.283 56.400 0.035 0.000 0.769 24 E CB 1.975 31.692 29.700 0.029 0.000 1.187 24 E HN 0.043 nan 8.360 nan 0.000 0.416 25 S N 2.517 118.237 115.700 0.032 0.000 2.370 25 S HA -0.247 4.223 4.470 0.000 0.000 0.226 25 S C 1.222 175.843 174.600 0.034 0.000 1.033 25 S CA 1.786 60.005 58.200 0.032 0.000 1.011 25 S CB -0.340 62.873 63.200 0.022 0.000 0.852 25 S HN 0.582 nan 8.310 nan 0.000 0.457 26 N N 2.920 121.638 118.700 0.029 0.000 2.512 26 N HA 0.141 4.881 4.740 0.000 0.000 0.183 26 N C 0.796 176.328 175.510 0.037 0.000 1.073 26 N CA 0.864 53.932 53.050 0.030 0.000 0.911 26 N CB -1.075 37.426 38.487 0.022 0.000 0.964 26 N HN 0.557 nan 8.380 nan 0.000 0.447 27 G N 0.572 109.397 108.800 0.041 0.000 2.535 27 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 27 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 27 G C -2.602 172.333 174.900 0.059 0.000 1.237 27 G CA -1.283 43.844 45.100 0.045 0.000 0.986 27 G HN 0.098 nan 8.290 nan 0.000 0.494 28 P HA 0.271 nan 4.420 nan 0.000 0.272 28 P C -0.688 176.672 177.300 0.100 0.000 1.240 28 P CA -0.269 62.876 63.100 0.076 0.000 0.791 28 P CB 1.331 33.068 31.700 0.062 0.000 0.978 29 V N 2.215 122.208 119.914 0.132 0.000 2.417 29 V HA 0.261 4.381 4.120 0.000 0.000 0.291 29 V C 0.596 176.808 176.094 0.197 0.000 1.024 29 V CA -0.683 61.728 62.300 0.186 0.000 0.861 29 V CB 1.258 33.224 31.823 0.239 0.000 0.985 29 V HN 0.418 nan 8.190 nan 0.000 0.436 30 K N 3.295 123.825 120.400 0.218 0.000 2.276 30 K HA 0.605 4.925 4.320 0.000 0.000 0.283 30 K C -1.007 175.805 176.600 0.353 0.000 1.044 30 K CA -0.381 56.047 56.287 0.235 0.000 0.944 30 K CB 1.713 34.301 32.500 0.147 0.000 1.012 30 K HN 0.452 nan 8.250 nan 0.000 0.472 31 V N 4.241 124.310 119.914 0.258 0.000 2.443 31 V HA 0.457 4.577 4.120 0.000 0.000 0.293 31 V C -1.030 175.166 176.094 0.170 0.000 1.021 31 V CA -0.842 61.478 62.300 0.033 0.000 0.848 31 V CB 0.367 32.155 31.823 -0.060 0.000 0.998 31 V HN 0.927 nan 8.190 nan 0.000 0.424 32 W N 3.817 125.001 121.300 -0.192 0.000 3.167 32 W HA 0.947 5.607 4.660 0.000 0.000 0.324 32 W C -0.085 176.363 176.519 -0.118 0.000 1.230 32 W CA -0.034 57.235 57.345 -0.126 0.000 1.184 32 W CB 1.425 30.838 29.460 -0.080 0.000 1.414 32 W HN 0.956 nan 8.180 nan 0.000 0.551 33 G N 0.522 109.285 108.800 -0.061 0.000 2.441 33 G HA2 0.440 4.400 3.960 0.000 0.000 0.222 33 G HA3 0.440 4.400 3.960 0.000 0.000 0.222 33 G C -1.474 173.392 174.900 -0.057 0.000 1.254 33 G CA -0.166 44.848 45.100 -0.145 0.000 0.959 33 G HN 1.174 nan 8.290 nan 0.000 0.474 34 S N -1.037 114.618 115.700 -0.075 0.000 2.537 34 S HA 0.763 5.233 4.470 0.000 0.000 0.270 34 S C -1.479 173.083 174.600 -0.064 0.000 1.142 34 S CA -0.615 57.550 58.200 -0.059 0.000 0.870 34 S CB 1.150 64.331 63.200 -0.032 0.000 1.112 34 S HN 0.817 nan 8.310 nan 0.000 0.466 35 I N 3.931 124.458 120.570 -0.071 0.000 2.582 35 I HA 0.496 4.666 4.170 0.000 0.000 0.292 35 I C -0.438 175.639 176.117 -0.066 0.000 1.066 35 I CA -0.787 60.474 61.300 -0.066 0.000 1.053 35 I CB 2.296 40.248 38.000 -0.081 0.000 1.241 35 I HN 0.645 nan 8.210 nan 0.000 0.421 36 K N 2.809 123.175 120.400 -0.056 0.000 2.352 36 K HA 0.849 5.169 4.320 0.000 0.000 0.240 36 K C 0.545 177.110 176.600 -0.058 0.000 1.017 36 K CA -0.472 55.785 56.287 -0.050 0.000 0.851 36 K CB 1.954 34.434 32.500 -0.034 0.000 1.261 36 K HN 0.759 nan 8.250 nan 0.000 0.451 37 G N 0.121 108.892 108.800 -0.047 0.000 2.141 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 37 G C -0.258 174.606 174.900 -0.060 0.000 0.982 37 G CA 0.195 45.268 45.100 -0.044 0.000 0.662 37 G HN 0.360 nan 8.290 nan 0.000 0.527 38 L N 1.460 122.631 121.223 -0.087 0.000 2.379 38 L HA 0.597 4.937 4.340 0.000 0.000 0.269 38 L C 1.510 178.383 176.870 0.006 0.000 1.084 38 L CA -0.355 54.402 54.840 -0.138 0.000 0.802 38 L CB 1.137 43.005 42.059 -0.318 0.000 1.175 38 L HN 0.332 nan 8.230 nan 0.000 0.448 39 T N -1.716 112.906 114.554 0.113 0.000 2.918 39 T HA 0.100 4.450 4.350 0.000 0.000 0.302 39 T C 0.016 174.856 174.700 0.234 0.000 1.045 39 T CA -0.754 61.446 62.100 0.168 0.000 1.114 39 T CB 0.898 69.872 68.868 0.176 0.000 0.965 39 T HN 0.646 nan 8.240 nan 0.000 0.540 40 E N 0.948 121.218 120.200 0.117 0.000 2.442 40 E HA 0.397 4.747 4.350 0.000 0.000 0.262 40 E C 0.861 177.499 176.600 0.064 0.000 1.004 40 E CA 0.771 57.221 56.400 0.084 0.000 0.928 40 E CB -0.483 29.242 29.700 0.041 0.000 0.937 40 E HN 1.156 nan 8.360 nan 0.000 0.446 41 G N 2.361 111.190 108.800 0.048 0.000 2.447 41 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 41 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 41 G C -0.829 174.044 174.900 -0.044 0.000 1.261 41 G CA -0.471 44.618 45.100 -0.018 0.000 1.000 41 G HN 0.580 nan 8.290 nan 0.000 0.515 42 L N 1.378 122.523 121.223 -0.129 0.000 2.397 42 L HA 0.549 4.889 4.340 0.000 0.000 0.271 42 L C 0.279 176.953 176.870 -0.327 0.000 1.148 42 L CA -0.527 54.244 54.840 -0.115 0.000 0.825 42 L CB 0.885 42.905 42.059 -0.065 0.000 1.117 42 L HN 0.567 nan 8.230 nan 0.000 0.456 43 H N 1.379 120.468 119.070 0.030 0.000 2.856 43 H HA 0.213 4.769 4.556 0.000 0.000 0.355 43 H C -0.060 175.322 175.328 0.090 0.000 1.079 43 H CA -0.662 55.429 56.048 0.071 0.000 1.240 43 H CB 1.988 31.788 29.762 0.064 0.000 1.701 43 H HN 0.758 nan 8.280 nan 0.000 0.527 44 G N 1.482 110.415 108.800 0.222 0.000 2.484 44 G HA2 0.187 4.147 3.960 0.000 0.000 0.235 44 G HA3 0.187 4.147 3.960 0.000 0.000 0.235 44 G C -0.970 173.972 174.900 0.070 0.000 1.282 44 G CA 0.170 45.327 45.100 0.094 0.000 0.857 44 G HN 0.380 nan 8.290 nan 0.000 0.571 45 F N 2.290 121.913 119.950 -0.545 0.000 2.745 45 F HA 0.465 4.992 4.527 0.000 0.000 0.343 45 F C -0.553 174.978 175.800 -0.447 0.000 1.196 45 F CA -0.922 56.891 58.000 -0.312 0.000 1.021 45 F CB 1.109 40.043 39.000 -0.109 0.000 1.297 45 F HN 0.633 nan 8.300 nan 0.000 0.486 46 H N 2.574 121.605 119.070 -0.065 0.000 2.895 46 H HA 0.651 5.207 4.556 0.000 0.000 0.373 46 H C -1.201 174.087 175.328 -0.067 0.000 1.174 46 H CA -1.367 54.607 56.048 -0.123 0.000 1.144 46 H CB 1.993 31.561 29.762 -0.323 0.000 1.793 46 H HN 0.191 nan 8.280 nan 0.000 0.551 47 V N 2.930 122.891 119.914 0.079 0.000 2.432 47 V HA 0.092 4.212 4.120 0.000 0.000 0.271 47 V C 0.250 176.421 176.094 0.129 0.000 1.046 47 V CA -0.257 62.098 62.300 0.091 0.000 0.945 47 V CB -0.024 31.838 31.823 0.065 0.000 0.992 47 V HN 0.716 nan 8.190 nan 0.000 0.471 48 H N 2.788 121.877 119.070 0.031 0.000 2.496 48 H HA 0.220 4.776 4.556 0.000 0.000 0.342 48 H C 0.883 176.158 175.328 -0.088 0.000 1.170 48 H CA -0.423 55.652 56.048 0.044 0.000 1.274 48 H CB 2.201 32.010 29.762 0.078 0.000 1.538 48 H HN 0.750 nan 8.280 nan 0.000 0.542 49 E N 1.814 121.962 120.200 -0.088 0.000 2.051 49 E HA -0.117 4.233 4.350 0.000 0.000 0.192 49 E C -0.457 175.824 176.600 -0.533 0.000 0.991 49 E CA 1.116 57.271 56.400 -0.409 0.000 0.799 49 E CB 0.252 29.493 29.700 -0.765 0.000 0.748 49 E HN 0.247 nan 8.360 nan 0.000 0.449 50 F N -0.739 119.219 119.950 0.014 0.000 2.450 50 F HA 0.425 4.952 4.527 0.000 0.000 0.332 50 F C 0.973 176.750 175.800 -0.038 0.000 1.093 50 F CA -0.777 57.209 58.000 -0.023 0.000 1.003 50 F CB 1.761 40.763 39.000 0.002 0.000 1.151 50 F HN -0.131 nan 8.300 nan 0.000 0.474 51 G N 1.137 110.014 108.800 0.130 0.000 3.581 51 G HA2 0.076 4.036 3.960 0.000 0.000 0.255 51 G HA3 0.076 4.036 3.960 0.000 0.000 0.255 51 G C -0.731 174.197 174.900 0.047 0.000 1.121 51 G CA -0.120 45.006 45.100 0.043 0.000 1.739 51 G HN 0.492 nan 8.290 nan 0.000 0.646 52 D N 0.279 120.725 120.400 0.077 0.000 2.414 52 D HA 0.117 4.757 4.640 0.000 0.000 0.232 52 D C 0.100 176.410 176.300 0.017 0.000 1.070 52 D CA -0.510 53.509 54.000 0.031 0.000 0.839 52 D CB 0.653 41.459 40.800 0.010 0.000 1.079 52 D HN 0.200 nan 8.370 nan 0.000 0.521 53 N N 2.483 121.182 118.700 -0.003 0.000 2.273 53 N HA -0.043 4.697 4.740 0.000 0.000 0.231 53 N C 1.051 176.552 175.510 -0.015 0.000 1.134 53 N CA 0.062 53.105 53.050 -0.011 0.000 0.856 53 N CB 0.583 39.060 38.487 -0.016 0.000 1.068 53 N HN 0.420 nan 8.380 nan 0.000 0.510 54 T N -2.629 111.915 114.554 -0.016 0.000 2.867 54 T HA 0.025 4.375 4.350 0.000 0.000 0.268 54 T C 1.254 175.944 174.700 -0.017 0.000 1.057 54 T CA 0.776 62.865 62.100 -0.019 0.000 1.136 54 T CB 0.006 68.858 68.868 -0.026 0.000 0.874 54 T HN 0.151 nan 8.240 nan 0.000 0.466 55 A N 0.704 123.515 122.820 -0.014 0.000 2.911 55 A HA 0.741 5.061 4.320 0.000 0.000 0.304 55 A C 1.279 178.856 177.584 -0.012 0.000 1.144 55 A CA 0.010 52.041 52.037 -0.011 0.000 0.988 55 A CB -0.936 18.059 19.000 -0.008 0.000 1.141 55 A HN 1.076 nan 8.150 nan 0.000 0.552 56 G N 0.200 108.990 108.800 -0.016 0.000 2.564 56 G HA2 -0.016 3.944 3.960 0.000 0.000 0.273 56 G HA3 -0.016 3.944 3.960 0.000 0.000 0.273 56 G C 1.322 176.204 174.900 -0.030 0.000 1.242 56 G CA 0.449 45.535 45.100 -0.024 0.000 0.951 56 G HN 1.615 nan 8.290 nan 0.000 0.564 57 A N -1.736 121.054 122.820 -0.050 0.000 2.070 57 A HA 0.172 4.492 4.320 0.000 0.000 0.220 57 A C 2.517 180.067 177.584 -0.057 0.000 1.159 57 A CA 2.859 54.846 52.037 -0.083 0.000 0.656 57 A CB -0.837 18.080 19.000 -0.137 0.000 0.800 57 A HN 1.403 nan 8.150 nan 0.000 0.453 58 T N 0.778 115.320 114.554 -0.020 0.000 2.833 58 T HA -0.111 4.239 4.350 0.000 0.000 0.269 58 T C 1.934 176.661 174.700 0.044 0.000 1.054 58 T CA 1.624 63.733 62.100 0.014 0.000 1.135 58 T CB -0.358 68.519 68.868 0.015 0.000 0.869 58 T HN 0.732 nan 8.240 nan 0.000 0.466 59 S N 1.116 116.837 115.700 0.035 0.000 2.603 59 S HA 0.384 4.854 4.470 0.000 0.000 0.220 59 S C 1.993 176.673 174.600 0.134 0.000 0.967 59 S CA 0.230 58.462 58.200 0.052 0.000 0.920 59 S CB -0.210 62.995 63.200 0.007 0.000 0.773 59 S HN 0.482 nan 8.310 nan 0.000 0.529 60 A N 1.346 124.249 122.820 0.138 0.000 2.206 60 A HA 0.546 4.866 4.320 0.000 0.000 0.211 60 A C 1.515 179.308 177.584 0.348 0.000 1.158 60 A CA 0.458 52.618 52.037 0.206 0.000 0.761 60 A CB -1.152 17.879 19.000 0.053 0.000 0.801 60 A HN 1.305 nan 8.150 nan 0.000 0.473 61 G N -0.588 108.440 108.800 0.379 0.000 2.698 61 G HA2 -0.158 3.802 3.960 0.000 0.000 0.233 61 G HA3 -0.158 3.802 3.960 0.000 0.000 0.233 61 G C -2.597 172.479 174.900 0.294 0.000 1.352 61 G CA -0.242 45.073 45.100 0.358 0.000 0.879 61 G HN 0.456 nan 8.290 nan 0.000 0.567 62 P HA 0.284 nan 4.420 nan 0.000 0.293 62 P C -0.019 177.176 177.300 -0.176 0.000 1.304 62 P CA -0.508 62.583 63.100 -0.016 0.000 0.767 62 P CB 0.272 31.887 31.700 -0.141 0.000 1.247 63 H N -0.926 117.818 119.070 -0.545 0.000 3.064 63 H HA -0.059 4.497 4.556 0.000 0.000 0.329 63 H C 0.094 175.215 175.328 -0.344 0.000 1.020 63 H CA -0.528 55.184 56.048 -0.559 0.000 1.402 63 H CB -0.174 29.348 29.762 -0.400 0.000 1.379 63 H HN 0.284 nan 8.280 nan 0.000 0.594 64 F N 3.790 123.609 119.950 -0.218 0.000 2.557 64 F HA -0.020 4.507 4.527 0.000 0.000 0.384 64 F C 0.262 175.950 175.800 -0.188 0.000 1.057 64 F CA -0.447 57.427 58.000 -0.210 0.000 1.169 64 F CB -0.021 38.890 39.000 -0.149 0.000 1.070 64 F HN 0.489 nan 8.300 nan 0.000 0.554 65 N N 7.850 126.209 118.700 -0.568 0.000 2.687 65 N HA 0.314 5.054 4.740 0.000 0.000 0.275 65 N C -2.181 173.020 175.510 -0.515 0.000 1.789 65 N CA -1.445 51.303 53.050 -0.504 0.000 0.806 65 N CB 0.511 38.733 38.487 -0.441 0.000 1.256 65 N HN 0.261 nan 8.380 nan 0.000 0.500 66 P HA -0.021 nan 4.420 nan 0.000 0.226 66 P C 0.824 177.868 177.300 -0.428 0.000 1.153 66 P CA 0.687 63.403 63.100 -0.641 0.000 0.777 66 P CB 0.518 31.560 31.700 -1.095 0.000 0.794 67 L N -1.016 119.991 121.223 -0.359 0.000 2.592 67 L HA 0.149 4.489 4.340 0.000 0.000 0.227 67 L C 0.388 177.190 176.870 -0.114 0.000 1.127 67 L CA -0.027 54.700 54.840 -0.189 0.000 0.884 67 L CB -0.703 41.268 42.059 -0.147 0.000 1.065 67 L HN -0.155 nan 8.230 nan 0.000 0.457 68 S N 0.818 116.445 115.700 -0.121 0.000 3.711 68 S HA -0.165 4.305 4.470 0.000 0.000 0.374 68 S C 0.379 174.968 174.600 -0.019 0.000 0.969 68 S CA 0.660 58.820 58.200 -0.065 0.000 1.198 68 S CB -1.097 62.071 63.200 -0.054 0.000 0.903 68 S HN 0.508 nan 8.310 nan 0.000 0.493 69 R N 0.400 120.913 120.500 0.022 0.000 2.875 69 R HA 0.544 4.884 4.340 0.000 0.000 0.251 69 R C 0.233 176.587 176.300 0.090 0.000 1.123 69 R CA -1.039 55.077 56.100 0.027 0.000 1.064 69 R CB 0.959 31.247 30.300 -0.019 0.000 1.205 69 R HN 0.163 nan 8.270 nan 0.000 0.503 70 K N 0.544 120.929 120.400 -0.024 0.000 2.098 70 K HA 0.131 4.451 4.320 0.000 0.000 0.244 70 K C -0.238 176.108 176.600 -0.424 0.000 1.014 70 K CA -0.615 55.630 56.287 -0.071 0.000 0.917 70 K CB 0.619 33.095 32.500 -0.040 0.000 1.072 70 K HN 0.463 nan 8.250 nan 0.000 0.477 71 H N -0.766 117.950 119.070 -0.590 0.000 2.732 71 H HA 0.292 4.848 4.556 0.000 0.000 0.351 71 H C -0.040 175.099 175.328 -0.315 0.000 1.090 71 H CA 0.995 56.621 56.048 -0.702 0.000 1.431 71 H CB 0.699 30.283 29.762 -0.297 0.000 1.447 71 H HN 0.680 nan 8.280 nan 0.000 0.582 72 G N 1.637 109.936 108.800 -0.834 0.000 2.749 72 G HA2 0.479 4.439 3.960 0.000 0.000 0.300 72 G HA3 0.479 4.439 3.960 0.000 0.000 0.300 72 G C -0.453 174.162 174.900 -0.474 0.000 1.352 72 G CA -0.526 44.291 45.100 -0.472 0.000 0.789 72 G HN 0.887 nan 8.290 nan 0.000 0.509 73 G N -0.725 107.954 108.800 -0.202 0.000 2.537 73 G HA2 0.537 4.497 3.960 0.000 0.000 0.273 73 G HA3 0.537 4.497 3.960 0.000 0.000 0.273 73 G C -0.912 173.942 174.900 -0.077 0.000 1.189 73 G CA -0.843 44.198 45.100 -0.098 0.000 0.881 73 G HN 0.348 nan 8.290 nan 0.000 0.535 74 P HA -0.062 nan 4.420 nan 0.000 0.220 74 P C 1.096 178.394 177.300 -0.003 0.000 1.148 74 P CA 1.134 64.237 63.100 0.004 0.000 0.803 74 P CB 0.291 32.019 31.700 0.047 0.000 0.782 75 K N -0.775 119.621 120.400 -0.007 0.000 2.366 75 K HA 0.026 4.346 4.320 0.000 0.000 0.198 75 K C 0.463 177.051 176.600 -0.020 0.000 1.044 75 K CA 0.250 56.533 56.287 -0.007 0.000 0.973 75 K CB -0.175 32.323 32.500 -0.003 0.000 0.767 75 K HN 0.208 nan 8.250 nan 0.000 0.475 76 D N 1.048 121.425 120.400 -0.039 0.000 2.341 76 D HA -0.030 4.610 4.640 0.000 0.000 0.245 76 D C 0.937 177.207 176.300 -0.050 0.000 1.106 76 D CA 0.112 54.082 54.000 -0.050 0.000 0.905 76 D CB 1.584 42.338 40.800 -0.077 0.000 1.202 76 D HN -0.028 nan 8.370 nan 0.000 0.426 77 E N 0.926 121.100 120.200 -0.042 0.000 2.072 77 E HA -0.172 4.178 4.350 0.000 0.000 0.190 77 E C 0.160 176.727 176.600 -0.055 0.000 0.982 77 E CA 0.884 57.261 56.400 -0.039 0.000 0.803 77 E CB 0.129 29.812 29.700 -0.028 0.000 0.755 77 E HN 0.332 nan 8.360 nan 0.000 0.453 78 E N 0.984 121.144 120.200 -0.067 0.000 1.932 78 E HA 0.127 4.477 4.350 0.000 0.000 0.275 78 E C -0.806 175.708 176.600 -0.143 0.000 1.159 78 E CA -0.174 56.173 56.400 -0.088 0.000 0.905 78 E CB -0.088 29.566 29.700 -0.077 0.000 1.059 78 E HN 0.226 nan 8.360 nan 0.000 0.400 79 R N 1.958 122.364 120.500 -0.157 0.000 2.734 79 R HA 0.458 4.798 4.340 0.000 0.000 0.271 79 R C -0.810 175.379 176.300 -0.184 0.000 1.021 79 R CA -0.978 54.975 56.100 -0.245 0.000 0.893 79 R CB 0.697 30.889 30.300 -0.181 0.000 1.244 79 R HN 0.353 nan 8.270 nan 0.000 0.464 80 H N -0.212 118.798 119.070 -0.099 0.000 2.615 80 H HA 0.084 4.640 4.556 0.000 0.000 0.363 80 H C 1.113 176.376 175.328 -0.109 0.000 1.148 80 H CA -0.611 55.378 56.048 -0.099 0.000 1.401 80 H CB 1.559 31.311 29.762 -0.017 0.000 1.461 80 H HN 0.272 nan 8.280 nan 0.000 0.588 81 V N 2.517 122.401 119.914 -0.049 0.000 2.392 81 V HA -0.235 3.885 4.120 0.000 0.000 0.249 81 V C 2.307 178.441 176.094 0.067 0.000 1.059 81 V CA 2.385 64.648 62.300 -0.063 0.000 1.051 81 V CB -0.734 30.935 31.823 -0.258 0.000 0.658 81 V HN 1.084 nan 8.190 nan 0.000 0.455 82 G N -0.747 108.118 108.800 0.107 0.000 2.848 82 G HA2 -0.091 3.869 3.960 0.000 0.000 0.208 82 G HA3 -0.091 3.869 3.960 0.000 0.000 0.208 82 G C 0.240 175.205 174.900 0.110 0.000 1.152 82 G CA -0.026 45.160 45.100 0.142 0.000 0.789 82 G HN 0.468 nan 8.290 nan 0.000 0.531 83 D N 0.826 121.290 120.400 0.108 0.000 2.416 83 D HA 0.169 4.809 4.640 0.000 0.000 0.240 83 D C 1.154 177.536 176.300 0.137 0.000 1.250 83 D CA 0.066 54.143 54.000 0.128 0.000 0.967 83 D CB 0.999 41.760 40.800 -0.064 0.000 1.059 83 D HN 0.146 nan 8.370 nan 0.000 0.512 84 L N 1.156 122.493 121.223 0.189 0.000 2.628 84 L HA 0.230 4.570 4.340 0.000 0.000 0.229 84 L C 1.595 178.591 176.870 0.210 0.000 1.137 84 L CA -0.170 54.783 54.840 0.189 0.000 0.909 84 L CB -0.245 41.943 42.059 0.215 0.000 1.137 84 L HN 0.543 nan 8.230 nan 0.000 0.470 85 G N 0.858 109.770 108.800 0.188 0.000 2.509 85 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 85 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 85 G C -0.243 174.740 174.900 0.139 0.000 1.152 85 G CA -0.386 44.807 45.100 0.154 0.000 0.951 85 G HN 0.272 nan 8.290 nan 0.000 0.559 86 N N 0.012 118.773 118.700 0.101 0.000 2.292 86 N HA 0.638 5.378 4.740 0.000 0.000 0.303 86 N C -0.029 175.466 175.510 -0.024 0.000 1.140 86 N CA 0.256 53.345 53.050 0.064 0.000 0.788 86 N CB 2.372 40.887 38.487 0.047 0.000 1.361 86 N HN 1.262 nan 8.380 nan 0.000 0.489 87 V N -1.607 118.258 119.914 -0.081 0.000 2.881 87 V HA 0.735 4.855 4.120 0.000 0.000 0.316 87 V C -0.006 176.065 176.094 -0.037 0.000 1.070 87 V CA -0.418 61.773 62.300 -0.181 0.000 0.976 87 V CB 1.642 33.211 31.823 -0.423 0.000 1.038 87 V HN 0.563 nan 8.190 nan 0.000 0.446 88 T N 2.836 117.364 114.554 -0.043 0.000 2.786 88 T HA 0.757 5.107 4.350 0.000 0.000 0.283 88 T C -0.030 174.681 174.700 0.017 0.000 0.992 88 T CA 0.088 62.192 62.100 0.007 0.000 0.954 88 T CB 1.177 70.039 68.868 -0.011 0.000 0.934 88 T HN 1.315 nan 8.240 nan 0.000 0.440 89 A N 3.514 126.380 122.820 0.077 0.000 2.301 89 A HA 0.619 4.939 4.320 0.000 0.000 0.298 89 A C 0.413 178.019 177.584 0.037 0.000 1.185 89 A CA -0.881 51.188 52.037 0.053 0.000 0.830 89 A CB 0.218 19.274 19.000 0.093 0.000 1.112 89 A HN 0.873 nan 8.150 nan 0.000 0.508 90 D N 1.547 121.956 120.400 0.014 0.000 2.380 90 D HA 0.037 4.677 4.640 0.000 0.000 0.254 90 D C 1.141 177.451 176.300 0.017 0.000 1.288 90 D CA 0.061 54.067 54.000 0.011 0.000 1.008 90 D CB 0.393 41.194 40.800 0.002 0.000 1.099 90 D HN 0.562 nan 8.370 nan 0.000 0.537 91 K N -1.039 119.368 120.400 0.012 0.000 2.209 91 K HA -0.134 4.186 4.320 0.000 0.000 0.204 91 K C 0.272 176.879 176.600 0.012 0.000 1.048 91 K CA 1.172 57.467 56.287 0.013 0.000 0.940 91 K CB -0.204 32.301 32.500 0.009 0.000 0.729 91 K HN 0.205 nan 8.250 nan 0.000 0.451 92 D N 0.436 120.841 120.400 0.007 0.000 2.340 92 D HA 0.073 4.713 4.640 0.000 0.000 0.220 92 D C 0.911 177.212 176.300 0.001 0.000 1.039 92 D CA 0.891 54.893 54.000 0.004 0.000 0.866 92 D CB 0.673 41.473 40.800 0.000 0.000 0.913 92 D HN 0.546 nan 8.370 nan 0.000 0.523 93 G N 0.155 108.958 108.800 0.006 0.000 2.157 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 93 G C 0.270 175.158 174.900 -0.019 0.000 0.979 93 G CA 0.151 45.251 45.100 -0.000 0.000 0.650 93 G HN 0.287 nan 8.290 nan 0.000 0.529 94 V N 0.848 120.752 119.914 -0.016 0.000 2.407 94 V HA 0.746 4.866 4.120 0.000 0.000 0.278 94 V C 0.642 176.718 176.094 -0.030 0.000 1.037 94 V CA -0.117 62.166 62.300 -0.027 0.000 0.900 94 V CB 1.577 33.388 31.823 -0.020 0.000 0.983 94 V HN 1.133 nan 8.190 nan 0.000 0.459 95 A N 3.929 126.718 122.820 -0.051 0.000 2.273 95 A HA 0.511 4.831 4.320 0.000 0.000 0.320 95 A C -0.211 177.329 177.584 -0.075 0.000 1.358 95 A CA -0.647 51.352 52.037 -0.065 0.000 0.910 95 A CB 0.055 18.997 19.000 -0.096 0.000 1.159 95 A HN 0.782 nan 8.150 nan 0.000 0.526 96 D N 1.755 122.123 120.400 -0.053 0.000 2.351 96 D HA 0.343 4.983 4.640 0.000 0.000 0.251 96 D C -0.325 175.932 176.300 -0.071 0.000 1.137 96 D CA 0.481 54.455 54.000 -0.043 0.000 0.879 96 D CB 1.780 42.570 40.800 -0.016 0.000 1.181 96 D HN 0.194 nan 8.370 nan 0.000 0.448 97 V N 1.588 121.457 119.914 -0.076 0.000 2.495 97 V HA 0.482 4.602 4.120 0.000 0.000 0.298 97 V C 0.039 176.127 176.094 -0.010 0.000 1.031 97 V CA -0.484 61.741 62.300 -0.125 0.000 0.871 97 V CB 1.896 33.565 31.823 -0.257 0.000 0.988 97 V HN 0.522 nan 8.190 nan 0.000 0.432 98 S N 5.288 120.983 115.700 -0.008 0.000 2.614 98 S HA 0.710 5.180 4.470 0.000 0.000 0.259 98 S C -1.289 173.333 174.600 0.037 0.000 1.118 98 S CA -0.313 57.922 58.200 0.059 0.000 1.065 98 S CB 0.434 63.659 63.200 0.041 0.000 1.121 98 S HN 0.566 nan 8.310 nan 0.000 0.458 99 I N 3.055 123.669 120.570 0.073 0.000 2.647 99 I HA 0.510 4.680 4.170 0.000 0.000 0.295 99 I C -0.436 175.740 176.117 0.098 0.000 1.078 99 I CA -0.525 60.822 61.300 0.079 0.000 1.048 99 I CB 2.293 40.360 38.000 0.113 0.000 1.239 99 I HN 0.549 nan 8.210 nan 0.000 0.421 100 E N 3.956 124.204 120.200 0.081 0.000 2.199 100 E HA 0.407 4.757 4.350 0.000 0.000 0.265 100 E C -1.840 174.814 176.600 0.089 0.000 0.882 100 E CA -0.580 55.872 56.400 0.086 0.000 0.759 100 E CB 2.016 31.750 29.700 0.055 0.000 1.148 100 E HN 0.531 nan 8.360 nan 0.000 0.412 101 D N 1.385 121.850 120.400 0.109 0.000 2.787 101 D HA 0.143 4.783 4.640 0.000 0.000 0.246 101 D C 0.256 176.613 176.300 0.095 0.000 1.150 101 D CA -0.396 53.666 54.000 0.103 0.000 0.864 101 D CB 1.546 42.423 40.800 0.129 0.000 1.481 101 D HN 0.294 nan 8.370 nan 0.000 0.509 102 S N 1.387 117.131 115.700 0.072 0.000 2.548 102 S HA 0.028 4.498 4.470 0.000 0.000 0.215 102 S C 1.340 175.979 174.600 0.064 0.000 0.976 102 S CA 0.051 58.289 58.200 0.063 0.000 0.908 102 S CB 0.241 63.468 63.200 0.045 0.000 0.781 102 S HN 0.313 nan 8.310 nan 0.000 0.519 103 V N 2.491 122.446 119.914 0.069 0.000 2.492 103 V HA 0.251 4.371 4.120 0.000 0.000 0.241 103 V C 1.359 177.507 176.094 0.089 0.000 1.041 103 V CA 0.555 62.893 62.300 0.064 0.000 1.057 103 V CB -0.557 31.292 31.823 0.043 0.000 0.711 103 V HN 0.668 nan 8.190 nan 0.000 0.468 104 I N -0.680 119.957 120.570 0.113 0.000 2.993 104 I HA 0.406 4.576 4.170 0.000 0.000 0.286 104 I C 0.138 176.331 176.117 0.127 0.000 1.215 104 I CA 0.682 62.066 61.300 0.141 0.000 1.393 104 I CB 0.531 38.630 38.000 0.164 0.000 1.371 104 I HN 0.138 nan 8.210 nan 0.000 0.602 105 S N 3.323 119.095 115.700 0.120 0.000 2.556 105 S HA 0.534 5.004 4.470 0.000 0.000 0.271 105 S C 0.116 174.744 174.600 0.047 0.000 1.135 105 S CA -0.911 57.343 58.200 0.090 0.000 0.858 105 S CB 1.629 64.882 63.200 0.088 0.000 1.114 105 S HN 0.717 nan 8.310 nan 0.000 0.468 106 L N 2.057 123.299 121.223 0.031 0.000 2.592 106 L HA 0.314 4.654 4.340 0.000 0.000 0.227 106 L C 0.406 177.272 176.870 -0.007 0.000 1.127 106 L CA 0.177 55.008 54.840 -0.015 0.000 0.884 106 L CB 0.097 42.155 42.059 -0.001 0.000 1.065 106 L HN 0.410 nan 8.230 nan 0.000 0.457 107 S N -1.214 114.496 115.700 0.016 0.000 2.704 107 S HA 0.832 5.302 4.470 0.000 0.000 0.296 107 S C 0.100 174.710 174.600 0.015 0.000 1.138 107 S CA -0.108 58.099 58.200 0.011 0.000 0.875 107 S CB 2.137 65.346 63.200 0.014 0.000 1.151 107 S HN 0.349 nan 8.310 nan 0.000 0.500 108 G N 1.016 109.816 108.800 -0.000 0.000 2.796 108 G HA2 -0.154 3.806 3.960 0.000 0.000 0.571 108 G HA3 -0.154 3.806 3.960 0.000 0.000 0.571 108 G C -0.398 174.482 174.900 -0.032 0.000 1.370 108 G CA -0.052 45.035 45.100 -0.021 0.000 0.856 108 G HN 0.649 nan 8.290 nan 0.000 0.538 109 D N -0.135 120.198 120.400 -0.112 0.000 2.310 109 D HA -0.007 4.633 4.640 0.000 0.000 0.212 109 D C 1.454 177.725 176.300 -0.047 0.000 0.965 109 D CA 1.500 55.415 54.000 -0.142 0.000 0.879 109 D CB -0.089 40.549 40.800 -0.269 0.000 0.921 109 D HN 0.666 nan 8.370 nan 0.000 0.510 110 H N -0.686 118.450 119.070 0.110 0.000 2.475 110 H HA 0.490 5.046 4.556 0.000 0.000 0.276 110 H C 0.342 175.808 175.328 0.230 0.000 1.126 110 H CA -0.679 55.508 56.048 0.233 0.000 1.023 110 H CB 0.654 30.521 29.762 0.175 0.000 1.669 110 H HN -0.036 nan 8.280 nan 0.000 0.573 111 A N 1.533 124.455 122.820 0.170 0.000 2.555 111 A HA 0.015 4.335 4.320 0.000 0.000 0.233 111 A C 1.414 178.963 177.584 -0.058 0.000 1.060 111 A CA -0.011 52.059 52.037 0.055 0.000 0.759 111 A CB -0.228 18.769 19.000 -0.005 0.000 0.995 111 A HN 0.709 nan 8.150 nan 0.000 0.506 112 I N 0.309 120.808 120.570 -0.118 0.000 3.684 112 I HA 0.177 4.347 4.170 0.000 0.000 0.304 112 I C -0.117 175.816 176.117 -0.307 0.000 1.278 112 I CA -0.382 60.745 61.300 -0.288 0.000 1.272 112 I CB -0.286 37.573 38.000 -0.235 0.000 1.029 112 I HN 0.287 nan 8.210 nan 0.000 0.458 113 I N 3.665 124.100 120.570 -0.226 0.000 2.683 113 I HA 0.091 4.261 4.170 0.000 0.000 0.286 113 I C 1.565 177.578 176.117 -0.172 0.000 1.175 113 I CA 1.247 62.430 61.300 -0.194 0.000 1.429 113 I CB -0.238 37.687 38.000 -0.126 0.000 1.371 113 I HN 0.602 nan 8.210 nan 0.000 0.569 114 G N 6.153 114.861 108.800 -0.153 0.000 2.179 114 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 114 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 114 G C 0.633 175.458 174.900 -0.125 0.000 0.977 114 G CA -0.084 44.949 45.100 -0.112 0.000 0.641 114 G HN 0.596 nan 8.290 nan 0.000 0.533 115 R N -0.542 119.839 120.500 -0.197 0.000 2.730 115 R HA 0.700 5.040 4.340 0.000 0.000 0.228 115 R C -0.444 175.775 176.300 -0.134 0.000 1.312 115 R CA -0.239 55.737 56.100 -0.207 0.000 1.093 115 R CB 0.563 30.621 30.300 -0.403 0.000 1.583 115 R HN 0.122 nan 8.270 nan 0.000 0.535 116 T N 1.540 116.045 114.554 -0.082 0.000 2.807 116 T HA 0.303 4.653 4.350 0.000 0.000 0.279 116 T C -0.988 173.704 174.700 -0.014 0.000 0.993 116 T CA -0.616 61.463 62.100 -0.036 0.000 0.970 116 T CB 1.216 70.081 68.868 -0.006 0.000 0.950 116 T HN 0.153 nan 8.240 nan 0.000 0.441 117 L N 5.212 126.416 121.223 -0.032 0.000 2.276 117 L HA 0.678 5.018 4.340 0.000 0.000 0.286 117 L C -0.941 175.885 176.870 -0.073 0.000 1.061 117 L CA -0.137 54.671 54.840 -0.053 0.000 0.807 117 L CB 0.732 42.785 42.059 -0.010 0.000 1.177 117 L HN 0.429 nan 8.230 nan 0.000 0.429 118 V N 5.645 125.511 119.914 -0.081 0.000 2.604 118 V HA 0.509 4.629 4.120 0.000 0.000 0.305 118 V C -0.564 175.508 176.094 -0.035 0.000 1.043 118 V CA -0.815 61.413 62.300 -0.120 0.000 0.888 118 V CB 1.926 33.571 31.823 -0.297 0.000 0.995 118 V HN 0.550 nan 8.190 nan 0.000 0.429 119 V N 4.602 124.511 119.914 -0.009 0.000 2.435 119 V HA 0.571 4.691 4.120 0.000 0.000 0.290 119 V C -0.402 175.693 176.094 0.001 0.000 1.030 119 V CA -0.185 62.193 62.300 0.131 0.000 0.881 119 V CB 1.337 33.258 31.823 0.162 0.000 0.983 119 V HN 0.911 nan 8.190 nan 0.000 0.445 120 H N 3.479 122.651 119.070 0.170 0.000 2.559 120 H HA 0.307 4.863 4.556 0.000 0.000 0.343 120 H C 0.647 176.135 175.328 0.267 0.000 1.209 120 H CA 0.013 56.179 56.048 0.196 0.000 1.287 120 H CB 2.054 31.959 29.762 0.238 0.000 1.650 120 H HN 0.843 nan 8.280 nan 0.000 0.567 121 E N 1.101 121.515 120.200 0.355 0.000 2.085 121 E HA -0.111 4.239 4.350 0.000 0.000 0.194 121 E C -0.297 176.466 176.600 0.272 0.000 0.994 121 E CA 1.280 57.855 56.400 0.291 0.000 0.801 121 E CB 0.366 30.181 29.700 0.192 0.000 0.743 121 E HN 0.413 nan 8.360 nan 0.000 0.453 122 K N -0.836 119.678 120.400 0.189 0.000 2.349 122 K HA 0.566 4.886 4.320 0.000 0.000 0.243 122 K C -0.873 175.735 176.600 0.013 0.000 1.058 122 K CA -0.607 55.699 56.287 0.031 0.000 0.871 122 K CB 1.516 34.043 32.500 0.045 0.000 1.337 122 K HN 0.034 nan 8.250 nan 0.000 0.469 123 A N 1.182 123.977 122.820 -0.041 0.000 2.462 123 A HA 0.025 4.345 4.320 0.000 0.000 0.243 123 A C -0.248 177.373 177.584 0.061 0.000 1.076 123 A CA 0.060 52.095 52.037 -0.003 0.000 0.773 123 A CB 0.015 19.002 19.000 -0.021 0.000 1.010 123 A HN 0.645 nan 8.150 nan 0.000 0.493 124 D N 1.314 121.780 120.400 0.110 0.000 2.343 124 D HA 0.113 4.753 4.640 0.000 0.000 0.255 124 D C 0.309 176.695 176.300 0.143 0.000 1.187 124 D CA -0.153 53.956 54.000 0.180 0.000 0.875 124 D CB 0.971 41.965 40.800 0.323 0.000 1.136 124 D HN 0.535 nan 8.370 nan 0.000 0.469 125 D N 3.910 124.384 120.400 0.122 0.000 2.349 125 D HA -0.072 4.568 4.640 0.000 0.000 0.224 125 D C 1.188 177.552 176.300 0.108 0.000 1.029 125 D CA -0.080 53.973 54.000 0.089 0.000 0.879 125 D CB -0.524 40.309 40.800 0.055 0.000 0.906 125 D HN 0.570 nan 8.370 nan 0.000 0.528 126 L N -1.379 119.952 121.223 0.179 0.000 4.040 126 L HA -0.220 4.120 4.340 0.000 0.000 0.410 126 L C 1.295 178.207 176.870 0.070 0.000 1.187 126 L CA 0.166 55.071 54.840 0.108 0.000 0.956 126 L CB -2.198 39.889 42.059 0.047 0.000 2.022 126 L HN 0.415 nan 8.230 nan 0.000 0.897 127 G N -0.473 108.428 108.800 0.168 0.000 2.143 127 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 127 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 127 G C 0.608 175.535 174.900 0.044 0.000 0.981 127 G CA 0.652 45.814 45.100 0.104 0.000 0.665 127 G HN 0.528 nan 8.290 nan 0.000 0.528 128 K N 0.070 120.496 120.400 0.042 0.000 2.397 128 K HA 0.329 4.649 4.320 0.000 0.000 0.202 128 K C 2.199 178.811 176.600 0.020 0.000 1.022 128 K CA 0.347 56.647 56.287 0.022 0.000 1.141 128 K CB 0.549 33.060 32.500 0.018 0.000 0.857 128 K HN 0.265 nan 8.250 nan 0.000 0.514 129 G N 0.591 109.405 108.800 0.023 0.000 2.572 129 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 129 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 129 G C 1.067 175.971 174.900 0.008 0.000 1.133 129 G CA 0.499 45.608 45.100 0.015 0.000 0.791 129 G HN 0.379 nan 8.290 nan 0.000 0.538 130 G N 0.102 108.906 108.800 0.007 0.000 2.168 130 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 130 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 130 G C 0.294 175.194 174.900 0.000 0.000 0.977 130 G CA 0.606 45.708 45.100 0.003 0.000 0.659 130 G HN 0.999 nan 8.290 nan 0.000 0.533 131 N N -0.521 118.178 118.700 -0.001 0.000 2.525 131 N HA 0.464 5.204 4.740 0.000 0.000 0.288 131 N C 0.867 176.372 175.510 -0.008 0.000 1.242 131 N CA -0.362 52.686 53.050 -0.005 0.000 0.905 131 N CB 0.677 39.161 38.487 -0.005 0.000 1.258 131 N HN 0.179 nan 8.380 nan 0.000 0.551 132 E N -0.370 119.823 120.200 -0.011 0.000 2.085 132 E HA -0.243 4.107 4.350 0.000 0.000 0.194 132 E C 0.723 177.308 176.600 -0.024 0.000 0.994 132 E CA 1.447 57.838 56.400 -0.014 0.000 0.801 132 E CB 0.025 29.716 29.700 -0.014 0.000 0.743 132 E HN 0.696 nan 8.360 nan 0.000 0.453 133 E N 0.586 120.768 120.200 -0.030 0.000 2.204 133 E HA -0.127 4.223 4.350 0.000 0.000 0.194 133 E C 1.966 178.522 176.600 -0.073 0.000 0.989 133 E CA 0.849 57.217 56.400 -0.053 0.000 0.824 133 E CB -0.166 29.507 29.700 -0.045 0.000 0.756 133 E HN 0.048 nan 8.360 nan 0.000 0.477 134 S N -0.893 114.784 115.700 -0.039 0.000 2.383 134 S HA -0.161 4.309 4.470 0.000 0.000 0.229 134 S C 1.848 176.451 174.600 0.006 0.000 1.030 134 S CA 1.952 60.141 58.200 -0.019 0.000 1.002 134 S CB -0.569 62.639 63.200 0.012 0.000 0.829 134 S HN 0.566 nan 8.310 nan 0.000 0.467 135 T N -1.852 112.704 114.554 0.002 0.000 3.129 135 T HA 0.298 4.648 4.350 0.000 0.000 0.251 135 T C 1.258 175.975 174.700 0.027 0.000 1.117 135 T CA 0.088 62.205 62.100 0.027 0.000 1.034 135 T CB 0.056 68.928 68.868 0.006 0.000 0.968 135 T HN 0.385 nan 8.240 nan 0.000 0.526 136 K N 0.983 121.353 120.400 -0.051 0.000 2.312 136 K HA 0.124 4.444 4.320 0.000 0.000 0.206 136 K C 2.151 178.551 176.600 -0.332 0.000 1.121 136 K CA 1.094 57.327 56.287 -0.090 0.000 0.923 136 K CB 0.398 32.829 32.500 -0.115 0.000 1.162 136 K HN 0.415 nan 8.250 nan 0.000 0.478 137 T N -3.420 110.845 114.554 -0.483 0.000 3.004 137 T HA 0.228 4.578 4.350 0.000 0.000 0.266 137 T C 1.235 175.493 174.700 -0.738 0.000 0.986 137 T CA 0.438 62.117 62.100 -0.702 0.000 0.902 137 T CB 1.051 69.692 68.868 -0.379 0.000 1.118 137 T HN 0.326 nan 8.240 nan 0.000 0.522 138 G N 2.693 111.115 108.800 -0.630 0.000 2.155 138 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 138 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 138 G C 0.390 175.247 174.900 -0.071 0.000 0.983 138 G CA 0.125 45.094 45.100 -0.218 0.000 0.676 138 G HN 0.659 nan 8.290 nan 0.000 0.528 139 N N -2.219 116.420 118.700 -0.100 0.000 2.725 139 N HA -0.262 4.478 4.740 0.000 0.000 0.249 139 N C 1.366 176.874 175.510 -0.005 0.000 1.103 139 N CA 1.449 54.476 53.050 -0.038 0.000 0.707 139 N CB -1.350 37.129 38.487 -0.012 0.000 1.043 139 N HN 1.550 nan 8.380 nan 0.000 0.553 140 A N -0.143 122.664 122.820 -0.021 0.000 2.208 140 A HA 0.435 4.755 4.320 0.000 0.000 0.209 140 A C 1.577 179.233 177.584 0.121 0.000 1.161 140 A CA 1.633 53.688 52.037 0.030 0.000 0.782 140 A CB -0.149 18.826 19.000 -0.042 0.000 0.816 140 A HN 1.170 nan 8.150 nan 0.000 0.477 141 G N -0.301 108.567 108.800 0.112 0.000 2.562 141 G HA2 -0.128 3.832 3.960 0.000 0.000 0.250 141 G HA3 -0.128 3.832 3.960 0.000 0.000 0.250 141 G C 0.416 175.496 174.900 0.300 0.000 1.269 141 G CA 0.353 45.552 45.100 0.164 0.000 0.919 141 G HN 1.739 nan 8.290 nan 0.000 0.574 142 S N -0.337 115.498 115.700 0.225 0.000 2.608 142 S HA 0.565 5.035 4.470 0.000 0.000 0.261 142 S C 0.464 175.152 174.600 0.147 0.000 1.314 142 S CA 0.305 58.613 58.200 0.181 0.000 0.992 142 S CB 0.951 64.209 63.200 0.097 0.000 0.935 142 S HN 0.824 nan 8.310 nan 0.000 0.564 143 R N 1.260 121.751 120.500 -0.015 0.000 2.204 143 R HA 0.345 4.685 4.340 0.000 0.000 0.341 143 R C 0.504 176.730 176.300 -0.123 0.000 1.035 143 R CA -0.298 55.664 56.100 -0.229 0.000 0.887 143 R CB 0.334 30.481 30.300 -0.256 0.000 1.114 143 R HN 0.627 nan 8.270 nan 0.000 0.473 144 L N 1.341 122.501 121.223 -0.106 0.000 2.131 144 L HA 0.168 4.508 4.340 0.000 0.000 0.206 144 L C 0.867 177.697 176.870 -0.068 0.000 1.087 144 L CA 0.692 55.499 54.840 -0.056 0.000 0.767 144 L CB 0.011 42.047 42.059 -0.038 0.000 0.917 144 L HN 0.609 nan 8.230 nan 0.000 0.441 145 A N -0.880 121.887 122.820 -0.088 0.000 2.604 145 A HA 0.823 5.143 4.320 0.000 0.000 0.295 145 A C -1.519 176.016 177.584 -0.083 0.000 1.067 145 A CA 0.064 52.059 52.037 -0.069 0.000 0.683 145 A CB 1.514 20.487 19.000 -0.046 0.000 1.281 145 A HN 0.052 nan 8.150 nan 0.000 0.407 146 A N -0.364 122.416 122.820 -0.067 0.000 2.606 146 A HA 0.980 5.300 4.320 0.000 0.000 0.293 146 A C -0.296 177.264 177.584 -0.040 0.000 1.082 146 A CA -0.115 51.880 52.037 -0.071 0.000 0.685 146 A CB 1.492 20.429 19.000 -0.105 0.000 1.284 146 A HN 2.526 nan 8.150 nan 0.000 0.408 147 G N -0.564 108.217 108.800 -0.031 0.000 2.759 147 G HA2 0.595 4.555 3.960 0.000 0.000 0.297 147 G HA3 0.595 4.555 3.960 0.000 0.000 0.297 147 G C -1.242 173.644 174.900 -0.023 0.000 1.434 147 G CA -0.432 44.658 45.100 -0.018 0.000 0.980 147 G HN 1.135 nan 8.290 nan 0.000 0.531 148 V N 2.125 122.022 119.914 -0.027 0.000 2.614 148 V HA 0.207 4.327 4.120 0.000 0.000 0.291 148 V C 0.646 176.707 176.094 -0.056 0.000 1.049 148 V CA -0.143 62.131 62.300 -0.043 0.000 1.038 148 V CB 1.111 32.912 31.823 -0.037 0.000 0.980 148 V HN 0.547 nan 8.190 nan 0.000 0.481 149 I N 4.656 125.163 120.570 -0.106 0.000 2.363 149 I HA 0.399 4.569 4.170 0.000 0.000 0.292 149 I C 0.987 177.019 176.117 -0.142 0.000 1.075 149 I CA 0.573 61.774 61.300 -0.166 0.000 1.333 149 I CB 0.508 38.295 38.000 -0.355 0.000 1.415 149 I HN 0.744 nan 8.210 nan 0.000 0.502 150 G N 6.559 115.305 108.800 -0.090 0.000 2.454 150 G HA2 0.673 4.633 3.960 0.000 0.000 0.329 150 G HA3 0.673 4.633 3.960 0.000 0.000 0.329 150 G C -0.405 174.462 174.900 -0.056 0.000 1.177 150 G CA -0.820 44.241 45.100 -0.065 0.000 0.951 150 G HN 0.462 nan 8.290 nan 0.000 0.485 151 I N 1.161 121.705 120.570 -0.042 0.000 2.556 151 I HA 0.336 4.506 4.170 0.000 0.000 0.284 151 I C 0.905 177.018 176.117 -0.005 0.000 1.114 151 I CA 0.069 61.355 61.300 -0.024 0.000 1.418 151 I CB 1.097 39.085 38.000 -0.019 0.000 1.394 151 I HN 0.488 nan 8.210 nan 0.000 0.552 152 A N 6.244 129.070 122.820 0.011 0.000 2.330 152 A HA 0.465 4.785 4.320 0.000 0.000 0.329 152 A C -0.281 177.321 177.584 0.030 0.000 1.135 152 A CA -0.577 51.472 52.037 0.021 0.000 0.817 152 A CB 1.328 20.346 19.000 0.030 0.000 1.269 152 A HN 0.735 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481