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_A 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 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 T N 1.574 116.168 114.554 0.067 0.000 2.841 2 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 2 T C -0.600 174.156 174.700 0.093 0.000 1.000 2 T CA -0.502 61.635 62.100 0.063 0.000 0.977 2 T CB 1.383 70.279 68.868 0.047 0.000 0.979 2 T HN 0.586 nan 8.240 nan 0.000 0.446 3 K N 1.067 121.517 120.400 0.084 0.000 2.375 3 K HA 0.860 5.180 4.320 -0.000 0.000 0.249 3 K C -0.898 175.747 176.600 0.075 0.000 0.942 3 K CA -0.940 55.414 56.287 0.112 0.000 0.806 3 K CB 2.582 35.150 32.500 0.113 0.000 1.227 3 K HN 0.697 nan 8.250 nan 0.000 0.430 4 A N 1.053 123.939 122.820 0.109 0.000 2.569 4 A HA 0.835 5.155 4.320 -0.000 0.000 0.290 4 A C -1.683 176.001 177.584 0.167 0.000 1.136 4 A CA -0.731 51.346 52.037 0.067 0.000 0.710 4 A CB 2.069 21.013 19.000 -0.093 0.000 1.303 4 A HN 0.404 nan 8.150 nan 0.000 0.413 5 V N -0.830 119.159 119.914 0.125 0.000 3.048 5 V HA 0.808 4.928 4.120 -0.000 0.000 0.303 5 V C -1.029 175.140 176.094 0.125 0.000 1.214 5 V CA 0.238 62.613 62.300 0.125 0.000 0.984 5 V CB 1.965 33.792 31.823 0.007 0.000 1.054 5 V HN 2.168 nan 8.190 nan 0.000 0.430 6 A N 4.852 127.763 122.820 0.152 0.000 2.374 6 A HA 0.826 5.146 4.320 -0.000 0.000 0.305 6 A C -1.267 176.343 177.584 0.043 0.000 1.053 6 A CA -0.505 51.593 52.037 0.103 0.000 0.726 6 A CB 1.913 21.017 19.000 0.175 0.000 1.229 6 A HN 1.098 nan 8.150 nan 0.000 0.431 7 V N 4.168 124.093 119.914 0.018 0.000 2.318 7 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 7 V C -0.099 175.999 176.094 0.006 0.000 1.030 7 V CA -0.155 62.147 62.300 0.003 0.000 0.844 7 V CB 0.707 32.527 31.823 -0.005 0.000 1.015 7 V HN 0.737 nan 8.190 nan 0.000 0.460 8 L N 6.523 127.752 121.223 0.010 0.000 2.319 8 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 8 L C 0.214 177.080 176.870 -0.006 0.000 1.099 8 L CA -0.032 54.813 54.840 0.009 0.000 0.828 8 L CB 0.411 42.488 42.059 0.029 0.000 1.150 8 L HN 0.489 nan 8.230 nan 0.000 0.442 9 K N 2.262 122.653 120.400 -0.013 0.000 2.512 9 K HA 0.822 5.142 4.320 -0.000 0.000 0.263 9 K C -0.277 176.308 176.600 -0.025 0.000 0.966 9 K CA -0.654 55.622 56.287 -0.018 0.000 0.851 9 K CB 2.558 35.048 32.500 -0.016 0.000 1.395 9 K HN 0.698 nan 8.250 nan 0.000 0.440 10 G N -0.181 108.603 108.800 -0.025 0.000 2.731 10 G HA2 0.212 4.172 3.960 -0.000 0.000 0.309 10 G HA3 0.212 4.172 3.960 -0.000 0.000 0.309 10 G C -0.638 174.249 174.900 -0.022 0.000 1.273 10 G CA -0.401 44.682 45.100 -0.028 0.000 0.798 10 G HN 0.378 nan 8.290 nan 0.000 0.509 11 D N -0.195 120.192 120.400 -0.021 0.000 2.323 11 D HA 0.147 4.787 4.640 -0.000 0.000 0.209 11 D C 1.400 177.692 176.300 -0.013 0.000 0.973 11 D CA 1.124 55.115 54.000 -0.015 0.000 0.874 11 D CB 0.659 41.451 40.800 -0.013 0.000 0.930 11 D HN 0.434 nan 8.370 nan 0.000 0.521 12 G N 0.905 109.696 108.800 -0.015 0.000 3.119 12 G HA2 0.321 4.281 3.960 -0.000 0.000 0.206 12 G HA3 0.321 4.281 3.960 -0.000 0.000 0.206 12 G C -1.739 173.152 174.900 -0.016 0.000 1.313 12 G CA -0.548 44.544 45.100 -0.013 0.000 1.010 12 G HN -0.129 nan 8.290 nan 0.000 0.578 13 P HA 0.112 nan 4.420 nan 0.000 0.241 13 P C 0.254 177.537 177.300 -0.029 0.000 1.191 13 P CA 0.079 63.167 63.100 -0.020 0.000 0.771 13 P CB 0.224 31.914 31.700 -0.017 0.000 0.929 14 V N 2.911 122.803 119.914 -0.036 0.000 2.479 14 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 14 V C 0.567 176.638 176.094 -0.038 0.000 1.031 14 V CA 0.379 62.649 62.300 -0.050 0.000 1.038 14 V CB -0.158 31.625 31.823 -0.066 0.000 0.981 14 V HN 0.331 nan 8.190 nan 0.000 0.478 15 Q N 4.090 123.867 119.800 -0.037 0.000 2.482 15 Q HA 0.852 5.192 4.340 -0.000 0.000 0.286 15 Q C -0.565 175.418 176.000 -0.027 0.000 1.007 15 Q CA -0.808 54.980 55.803 -0.026 0.000 0.801 15 Q CB 2.695 31.420 28.738 -0.022 0.000 1.455 15 Q HN 0.791 nan 8.270 nan 0.000 0.398 16 G N 0.475 109.263 108.800 -0.019 0.000 2.451 16 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 16 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 16 G C -1.841 173.045 174.900 -0.022 0.000 1.427 16 G CA -0.875 44.211 45.100 -0.024 0.000 0.792 16 G HN 0.565 nan 8.290 nan 0.000 0.498 17 I N 0.895 121.440 120.570 -0.042 0.000 2.447 17 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 17 I C -0.846 175.199 176.117 -0.121 0.000 1.023 17 I CA -0.826 60.436 61.300 -0.064 0.000 1.083 17 I CB 1.962 39.920 38.000 -0.070 0.000 1.245 17 I HN 0.156 nan 8.210 nan 0.000 0.434 18 I N 5.744 126.236 120.570 -0.130 0.000 2.418 18 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 18 I C -0.369 175.498 176.117 -0.417 0.000 1.008 18 I CA -0.605 60.537 61.300 -0.262 0.000 1.104 18 I CB 1.510 39.439 38.000 -0.119 0.000 1.264 18 I HN 0.539 nan 8.210 nan 0.000 0.438 19 N N 5.886 124.115 118.700 -0.784 0.000 2.487 19 N HA 0.579 5.319 4.740 -0.000 0.000 0.292 19 N C -1.163 173.773 175.510 -0.956 0.000 1.108 19 N CA -0.244 52.259 53.050 -0.911 0.000 0.956 19 N CB 2.040 39.539 38.487 -1.647 0.000 1.176 19 N HN 0.217 nan 8.380 nan 0.000 0.484 20 F N 0.131 119.879 119.950 -0.337 0.000 2.540 20 F HA 0.379 4.906 4.527 -0.000 0.000 0.317 20 F C 0.414 176.272 175.800 0.095 0.000 1.104 20 F CA -0.759 57.210 58.000 -0.051 0.000 0.913 20 F CB 1.999 40.991 39.000 -0.013 0.000 1.170 20 F HN 0.348 nan 8.300 nan 0.000 0.450 21 E N 2.053 122.522 120.200 0.448 0.000 2.308 21 E HA 0.347 4.697 4.350 -0.000 0.000 0.275 21 E C -1.786 174.967 176.600 0.256 0.000 0.890 21 E CA -0.710 55.907 56.400 0.362 0.000 0.754 21 E CB 2.037 32.010 29.700 0.454 0.000 1.207 21 E HN 0.709 nan 8.360 nan 0.000 0.426 22 Q N 4.445 124.351 119.800 0.177 0.000 2.303 22 Q HA 0.217 4.557 4.340 -0.000 0.000 0.267 22 Q C 0.010 176.065 176.000 0.092 0.000 1.011 22 Q CA -0.338 55.542 55.803 0.128 0.000 0.740 22 Q CB 1.403 30.209 28.738 0.113 0.000 1.250 22 Q HN 0.625 nan 8.270 nan 0.000 0.458 23 K N 2.276 122.721 120.400 0.075 0.000 2.057 23 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 23 K C -0.178 176.448 176.600 0.044 0.000 1.050 23 K CA 1.192 57.511 56.287 0.053 0.000 0.935 23 K CB 0.517 33.040 32.500 0.039 0.000 0.715 23 K HN 0.494 nan 8.250 nan 0.000 0.439 24 E N -0.409 119.817 120.200 0.043 0.000 2.238 24 E HA 0.054 4.404 4.350 -0.000 0.000 0.267 24 E C 0.359 176.983 176.600 0.039 0.000 0.887 24 E CA -0.114 56.307 56.400 0.036 0.000 0.769 24 E CB 1.971 31.689 29.700 0.029 0.000 1.187 24 E HN 0.191 nan 8.360 nan 0.000 0.416 25 S N 1.438 117.158 115.700 0.033 0.000 2.442 25 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 25 S C 0.939 175.560 174.600 0.034 0.000 1.007 25 S CA 1.144 59.363 58.200 0.032 0.000 0.965 25 S CB -0.215 62.999 63.200 0.023 0.000 0.773 25 S HN 0.540 nan 8.310 nan 0.000 0.504 26 N N 1.509 120.228 118.700 0.031 0.000 2.273 26 N HA 0.279 5.019 4.740 -0.000 0.000 0.231 26 N C 0.314 175.846 175.510 0.035 0.000 1.134 26 N CA 0.143 53.212 53.050 0.032 0.000 0.856 26 N CB 0.044 38.546 38.487 0.024 0.000 1.068 26 N HN 0.422 nan 8.380 nan 0.000 0.510 27 G N 0.640 109.465 108.800 0.041 0.000 2.667 27 G HA2 0.584 4.544 3.960 -0.000 0.000 0.310 27 G HA3 0.584 4.544 3.960 -0.000 0.000 0.310 27 G C -2.855 172.080 174.900 0.057 0.000 1.259 27 G CA -1.480 43.646 45.100 0.044 0.000 1.019 27 G HN 0.033 nan 8.290 nan 0.000 0.496 28 P HA 0.265 nan 4.420 nan 0.000 0.272 28 P C -0.511 176.849 177.300 0.101 0.000 1.230 28 P CA -0.288 62.857 63.100 0.075 0.000 0.788 28 P CB 1.297 33.035 31.700 0.063 0.000 0.949 29 V N 2.603 122.597 119.914 0.133 0.000 2.394 29 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 29 V C 0.716 176.930 176.094 0.200 0.000 1.031 29 V CA -0.533 61.880 62.300 0.189 0.000 0.881 29 V CB 0.763 32.730 31.823 0.241 0.000 0.982 29 V HN 0.417 nan 8.190 nan 0.000 0.451 30 K N 3.544 124.079 120.400 0.226 0.000 2.234 30 K HA 0.594 4.914 4.320 -0.000 0.000 0.282 30 K C -0.963 175.855 176.600 0.363 0.000 1.039 30 K CA -0.385 56.051 56.287 0.248 0.000 0.928 30 K CB 1.633 34.237 32.500 0.175 0.000 1.039 30 K HN 0.464 nan 8.250 nan 0.000 0.470 31 V N 4.177 124.249 119.914 0.262 0.000 2.444 31 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 31 V C -0.999 175.208 176.094 0.187 0.000 1.022 31 V CA -0.806 61.510 62.300 0.026 0.000 0.850 31 V CB 0.366 32.149 31.823 -0.067 0.000 0.992 31 V HN 0.935 nan 8.190 nan 0.000 0.426 32 W N 3.669 124.855 121.300 -0.191 0.000 3.137 32 W HA 0.936 5.595 4.660 -0.000 0.000 0.324 32 W C -0.120 176.329 176.519 -0.117 0.000 1.253 32 W CA -0.045 57.226 57.345 -0.124 0.000 1.183 32 W CB 1.310 30.723 29.460 -0.079 0.000 1.424 32 W HN 0.994 nan 8.180 nan 0.000 0.566 33 G N 0.449 109.231 108.800 -0.029 0.000 2.398 33 G HA2 0.421 4.381 3.960 -0.000 0.000 0.251 33 G HA3 0.421 4.381 3.960 -0.000 0.000 0.251 33 G C -1.574 173.300 174.900 -0.044 0.000 1.277 33 G CA -0.229 44.806 45.100 -0.107 0.000 0.927 33 G HN 1.050 nan 8.290 nan 0.000 0.477 34 S N -0.902 114.759 115.700 -0.066 0.000 2.540 34 S HA 0.792 5.261 4.470 -0.000 0.000 0.275 34 S C -1.158 173.403 174.600 -0.064 0.000 1.123 34 S CA -0.626 57.542 58.200 -0.054 0.000 0.907 34 S CB 1.068 64.251 63.200 -0.028 0.000 1.081 34 S HN 0.724 nan 8.310 nan 0.000 0.476 35 I N 4.078 124.603 120.570 -0.074 0.000 2.533 35 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 35 I C -0.394 175.681 176.117 -0.070 0.000 1.056 35 I CA -0.789 60.468 61.300 -0.071 0.000 1.057 35 I CB 2.216 40.160 38.000 -0.093 0.000 1.240 35 I HN 0.617 nan 8.210 nan 0.000 0.423 36 K N 2.848 123.213 120.400 -0.059 0.000 2.346 36 K HA 0.839 5.159 4.320 -0.000 0.000 0.238 36 K C 0.508 177.073 176.600 -0.060 0.000 1.039 36 K CA -0.446 55.809 56.287 -0.052 0.000 0.861 36 K CB 2.000 34.479 32.500 -0.035 0.000 1.278 36 K HN 0.743 nan 8.250 nan 0.000 0.460 37 G N 0.166 108.937 108.800 -0.050 0.000 2.143 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 37 G C -0.297 174.564 174.900 -0.066 0.000 0.981 37 G CA 0.250 45.322 45.100 -0.046 0.000 0.665 37 G HN 0.349 nan 8.290 nan 0.000 0.528 38 L N 1.302 122.467 121.223 -0.096 0.000 2.379 38 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 38 L C 1.457 178.320 176.870 -0.011 0.000 1.084 38 L CA -0.384 54.362 54.840 -0.158 0.000 0.802 38 L CB 1.293 43.147 42.059 -0.341 0.000 1.175 38 L HN 0.334 nan 8.230 nan 0.000 0.448 39 T N -1.676 112.936 114.554 0.096 0.000 2.919 39 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 39 T C 0.052 174.894 174.700 0.236 0.000 1.031 39 T CA -0.730 61.468 62.100 0.163 0.000 1.127 39 T CB 0.883 69.856 68.868 0.176 0.000 0.952 39 T HN 0.640 nan 8.240 nan 0.000 0.540 40 E N 1.370 121.641 120.200 0.119 0.000 2.529 40 E HA 0.373 4.723 4.350 -0.000 0.000 0.259 40 E C 0.781 177.424 176.600 0.071 0.000 0.966 40 E CA 0.873 57.326 56.400 0.088 0.000 0.937 40 E CB -0.544 29.183 29.700 0.044 0.000 0.923 40 E HN 1.134 nan 8.360 nan 0.000 0.468 41 G N 2.618 111.450 108.800 0.054 0.000 2.318 41 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.367 41 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.367 41 G C -1.055 173.797 174.900 -0.080 0.000 1.260 41 G CA -0.607 44.474 45.100 -0.031 0.000 1.055 41 G HN 0.544 nan 8.290 nan 0.000 0.484 42 L N 1.396 122.515 121.223 -0.173 0.000 2.326 42 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 42 L C 0.072 176.728 176.870 -0.356 0.000 1.092 42 L CA -0.668 54.085 54.840 -0.145 0.000 0.810 42 L CB 1.080 43.093 42.059 -0.076 0.000 1.153 42 L HN 0.530 nan 8.230 nan 0.000 0.439 43 H N 1.802 120.887 119.070 0.026 0.000 2.689 43 H HA 0.233 4.789 4.556 -0.000 0.000 0.346 43 H C 0.034 175.410 175.328 0.080 0.000 1.037 43 H CA -0.677 55.410 56.048 0.066 0.000 1.234 43 H CB 2.009 31.806 29.762 0.059 0.000 1.572 43 H HN 0.768 nan 8.280 nan 0.000 0.524 44 G N 1.668 110.590 108.800 0.204 0.000 2.484 44 G HA2 0.175 4.135 3.960 -0.000 0.000 0.235 44 G HA3 0.175 4.135 3.960 -0.000 0.000 0.235 44 G C -0.966 173.961 174.900 0.044 0.000 1.282 44 G CA 0.173 45.312 45.100 0.066 0.000 0.857 44 G HN 0.399 nan 8.290 nan 0.000 0.571 45 F N 2.266 121.865 119.950 -0.586 0.000 2.745 45 F HA 0.483 5.010 4.527 -0.000 0.000 0.343 45 F C -0.623 174.890 175.800 -0.479 0.000 1.196 45 F CA -0.937 56.868 58.000 -0.324 0.000 1.021 45 F CB 1.202 40.133 39.000 -0.115 0.000 1.297 45 F HN 0.637 nan 8.300 nan 0.000 0.486 46 H N 2.797 121.828 119.070 -0.065 0.000 2.961 46 H HA 0.625 5.181 4.556 -0.000 0.000 0.371 46 H C -1.238 174.056 175.328 -0.058 0.000 1.190 46 H CA -1.330 54.644 56.048 -0.123 0.000 1.138 46 H CB 2.014 31.598 29.762 -0.296 0.000 1.816 46 H HN 0.220 nan 8.280 nan 0.000 0.551 47 V N 3.087 123.046 119.914 0.075 0.000 2.408 47 V HA 0.084 4.204 4.120 -0.000 0.000 0.267 47 V C 0.305 176.487 176.094 0.147 0.000 1.047 47 V CA -0.248 62.106 62.300 0.090 0.000 0.937 47 V CB -0.189 31.657 31.823 0.038 0.000 0.999 47 V HN 0.718 nan 8.190 nan 0.000 0.472 48 H N 2.840 121.945 119.070 0.059 0.000 2.488 48 H HA 0.206 4.762 4.556 -0.000 0.000 0.347 48 H C 0.906 176.189 175.328 -0.075 0.000 1.174 48 H CA -0.390 55.703 56.048 0.074 0.000 1.307 48 H CB 2.176 32.008 29.762 0.116 0.000 1.517 48 H HN 0.742 nan 8.280 nan 0.000 0.554 49 E N 1.911 122.067 120.200 -0.074 0.000 2.051 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 49 E C -0.449 175.798 176.600 -0.589 0.000 0.991 49 E CA 1.087 57.229 56.400 -0.431 0.000 0.799 49 E CB 0.244 29.465 29.700 -0.799 0.000 0.748 49 E HN 0.262 nan 8.360 nan 0.000 0.449 50 F N -0.706 119.256 119.950 0.019 0.000 2.443 50 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 50 F C 1.000 176.781 175.800 -0.032 0.000 1.104 50 F CA -0.704 57.286 58.000 -0.018 0.000 1.013 50 F CB 1.753 40.756 39.000 0.006 0.000 1.136 50 F HN -0.126 nan 8.300 nan 0.000 0.470 51 G N 1.126 109.997 108.800 0.118 0.000 3.574 51 G HA2 0.046 4.006 3.960 -0.000 0.000 0.262 51 G HA3 0.046 4.006 3.960 -0.000 0.000 0.262 51 G C -0.659 174.272 174.900 0.053 0.000 1.231 51 G CA -0.145 44.980 45.100 0.042 0.000 1.608 51 G HN 0.515 nan 8.290 nan 0.000 0.628 52 D N 0.275 120.727 120.400 0.086 0.000 2.427 52 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 52 D C 0.256 176.570 176.300 0.022 0.000 1.076 52 D CA -0.495 53.529 54.000 0.040 0.000 0.849 52 D CB 0.493 41.307 40.800 0.023 0.000 1.052 52 D HN 0.190 nan 8.370 nan 0.000 0.515 53 N N 2.369 121.070 118.700 0.003 0.000 2.251 53 N HA -0.062 4.678 4.740 -0.000 0.000 0.217 53 N C 1.193 176.695 175.510 -0.013 0.000 1.124 53 N CA 0.116 53.161 53.050 -0.008 0.000 0.843 53 N CB 0.548 39.027 38.487 -0.012 0.000 1.024 53 N HN 0.448 nan 8.380 nan 0.000 0.501 54 T N -2.563 111.982 114.554 -0.014 0.000 2.881 54 T HA -0.019 4.330 4.350 -0.000 0.000 0.270 54 T C 1.220 175.910 174.700 -0.017 0.000 1.068 54 T CA 0.931 63.021 62.100 -0.018 0.000 1.131 54 T CB -0.022 68.832 68.868 -0.023 0.000 0.871 54 T HN 0.145 nan 8.240 nan 0.000 0.479 55 A N 0.435 123.245 122.820 -0.016 0.000 2.793 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 55 A C 1.302 178.875 177.584 -0.018 0.000 1.172 55 A CA 0.072 52.099 52.037 -0.015 0.000 0.973 55 A CB -0.824 18.168 19.000 -0.013 0.000 1.164 55 A HN 1.097 nan 8.150 nan 0.000 0.542 56 G N 0.217 109.005 108.800 -0.020 0.000 2.582 56 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.288 56 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.288 56 G C 1.372 176.250 174.900 -0.037 0.000 1.247 56 G CA 0.617 45.700 45.100 -0.028 0.000 0.972 56 G HN 1.603 nan 8.290 nan 0.000 0.557 57 A N -1.783 121.001 122.820 -0.060 0.000 2.019 57 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 57 A C 2.569 180.104 177.584 -0.082 0.000 1.164 57 A CA 3.035 55.012 52.037 -0.100 0.000 0.644 57 A CB -0.972 17.934 19.000 -0.156 0.000 0.805 57 A HN 1.417 nan 8.150 nan 0.000 0.449 58 T N 0.904 115.432 114.554 -0.043 0.000 2.759 58 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 58 T C 2.022 176.733 174.700 0.019 0.000 1.042 58 T CA 1.792 63.885 62.100 -0.010 0.000 1.140 58 T CB -0.426 68.440 68.868 -0.004 0.000 0.864 58 T HN 0.756 nan 8.240 nan 0.000 0.455 59 S N 1.284 116.992 115.700 0.014 0.000 2.607 59 S HA 0.330 4.800 4.470 -0.000 0.000 0.224 59 S C 2.092 176.752 174.600 0.101 0.000 0.969 59 S CA 0.339 58.557 58.200 0.031 0.000 0.927 59 S CB -0.269 62.931 63.200 -0.000 0.000 0.772 59 S HN 0.497 nan 8.310 nan 0.000 0.533 60 A N 1.450 124.338 122.820 0.112 0.000 2.209 60 A HA 0.510 4.830 4.320 -0.000 0.000 0.212 60 A C 1.576 179.386 177.584 0.377 0.000 1.158 60 A CA 0.584 52.743 52.037 0.203 0.000 0.742 60 A CB -1.256 17.784 19.000 0.066 0.000 0.790 60 A HN 1.299 nan 8.150 nan 0.000 0.472 61 G N -0.611 108.401 108.800 0.353 0.000 2.645 61 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.239 61 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.239 61 G C -2.440 172.664 174.900 0.341 0.000 1.331 61 G CA -0.179 45.153 45.100 0.387 0.000 0.890 61 G HN 0.486 nan 8.290 nan 0.000 0.572 62 P HA 0.275 nan 4.420 nan 0.000 0.289 62 P C -0.066 177.133 177.300 -0.169 0.000 1.299 62 P CA -0.435 62.653 63.100 -0.020 0.000 0.766 62 P CB 0.236 31.855 31.700 -0.134 0.000 1.226 63 H N -1.055 117.709 119.070 -0.510 0.000 3.001 63 H HA -0.018 4.538 4.556 -0.000 0.000 0.334 63 H C 0.109 175.243 175.328 -0.323 0.000 1.034 63 H CA -0.602 55.123 56.048 -0.538 0.000 1.420 63 H CB -0.191 29.323 29.762 -0.413 0.000 1.405 63 H HN 0.276 nan 8.280 nan 0.000 0.593 64 F N 3.598 123.429 119.950 -0.198 0.000 2.557 64 F HA -0.030 4.497 4.527 -0.000 0.000 0.384 64 F C 0.271 175.960 175.800 -0.186 0.000 1.057 64 F CA -0.367 57.509 58.000 -0.207 0.000 1.169 64 F CB -0.054 38.856 39.000 -0.150 0.000 1.070 64 F HN 0.497 nan 8.300 nan 0.000 0.554 65 N N 7.890 126.249 118.700 -0.567 0.000 2.687 65 N HA 0.306 5.046 4.740 -0.000 0.000 0.275 65 N C -2.106 173.085 175.510 -0.532 0.000 1.789 65 N CA -1.480 51.269 53.050 -0.502 0.000 0.806 65 N CB 0.490 38.722 38.487 -0.425 0.000 1.256 65 N HN 0.253 nan 8.380 nan 0.000 0.500 66 P HA -0.050 nan 4.420 nan 0.000 0.223 66 P C 0.774 177.804 177.300 -0.450 0.000 1.151 66 P CA 0.809 63.498 63.100 -0.685 0.000 0.787 66 P CB 0.484 31.481 31.700 -1.171 0.000 0.788 67 L N -1.112 119.881 121.223 -0.384 0.000 2.628 67 L HA 0.179 4.519 4.340 -0.000 0.000 0.229 67 L C 0.320 177.116 176.870 -0.123 0.000 1.137 67 L CA -0.089 54.626 54.840 -0.208 0.000 0.909 67 L CB -0.712 41.245 42.059 -0.168 0.000 1.137 67 L HN -0.159 nan 8.230 nan 0.000 0.470 68 S N 0.882 116.507 115.700 -0.124 0.000 3.697 68 S HA -0.161 4.309 4.470 -0.000 0.000 0.388 68 S C 0.356 174.946 174.600 -0.017 0.000 0.941 68 S CA 0.671 58.833 58.200 -0.063 0.000 1.247 68 S CB -1.049 62.119 63.200 -0.054 0.000 0.904 68 S HN 0.533 nan 8.310 nan 0.000 0.518 69 R N 0.263 120.777 120.500 0.025 0.000 2.875 69 R HA 0.548 4.888 4.340 -0.000 0.000 0.251 69 R C 0.126 176.471 176.300 0.075 0.000 1.123 69 R CA -1.074 55.040 56.100 0.023 0.000 1.064 69 R CB 1.010 31.297 30.300 -0.022 0.000 1.205 69 R HN 0.151 nan 8.270 nan 0.000 0.503 70 K N 0.594 120.976 120.400 -0.030 0.000 2.126 70 K HA 0.088 4.408 4.320 -0.000 0.000 0.257 70 K C -0.256 176.103 176.600 -0.401 0.000 1.007 70 K CA -0.432 55.810 56.287 -0.075 0.000 0.928 70 K CB 0.525 32.995 32.500 -0.050 0.000 1.013 70 K HN 0.452 nan 8.250 nan 0.000 0.473 71 H N -0.454 118.264 119.070 -0.586 0.000 2.848 71 H HA 0.245 4.801 4.556 -0.000 0.000 0.341 71 H C 0.007 175.143 175.328 -0.319 0.000 1.060 71 H CA 1.020 56.636 56.048 -0.718 0.000 1.444 71 H CB 0.551 30.160 29.762 -0.253 0.000 1.446 71 H HN 0.658 nan 8.280 nan 0.000 0.583 72 G N 1.888 110.163 108.800 -0.876 0.000 2.749 72 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 72 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 72 G C -0.432 174.142 174.900 -0.543 0.000 1.352 72 G CA -0.542 44.233 45.100 -0.542 0.000 0.789 72 G HN 0.895 nan 8.290 nan 0.000 0.509 73 G N -0.859 107.793 108.800 -0.247 0.000 2.502 73 G HA2 0.564 4.524 3.960 -0.000 0.000 0.305 73 G HA3 0.564 4.524 3.960 -0.000 0.000 0.305 73 G C -1.004 173.845 174.900 -0.084 0.000 1.190 73 G CA -0.964 44.061 45.100 -0.124 0.000 0.933 73 G HN 0.331 nan 8.290 nan 0.000 0.503 74 P HA -0.075 nan 4.420 nan 0.000 0.219 74 P C 1.024 178.321 177.300 -0.005 0.000 1.146 74 P CA 1.088 64.190 63.100 0.003 0.000 0.808 74 P CB 0.327 32.054 31.700 0.045 0.000 0.779 75 K N -0.369 120.024 120.400 -0.011 0.000 2.387 75 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 75 K C 0.062 176.648 176.600 -0.023 0.000 1.022 75 K CA 0.130 56.411 56.287 -0.010 0.000 1.128 75 K CB 0.023 32.521 32.500 -0.003 0.000 0.853 75 K HN 0.236 nan 8.250 nan 0.000 0.523 76 D N 1.558 121.932 120.400 -0.043 0.000 2.255 76 D HA -0.004 4.636 4.640 -0.000 0.000 0.249 76 D C 1.218 177.486 176.300 -0.053 0.000 1.078 76 D CA -0.113 53.855 54.000 -0.054 0.000 0.896 76 D CB 1.710 42.459 40.800 -0.085 0.000 1.194 76 D HN -0.072 nan 8.370 nan 0.000 0.429 77 E N 1.405 121.579 120.200 -0.044 0.000 2.051 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 77 E C 0.002 176.569 176.600 -0.056 0.000 0.991 77 E CA 0.878 57.255 56.400 -0.040 0.000 0.799 77 E CB 0.209 29.891 29.700 -0.030 0.000 0.748 77 E HN 0.379 nan 8.360 nan 0.000 0.449 78 E N 1.099 121.259 120.200 -0.067 0.000 1.944 78 E HA 0.059 4.409 4.350 -0.000 0.000 0.272 78 E C -0.637 175.878 176.600 -0.142 0.000 1.195 78 E CA -0.050 56.297 56.400 -0.088 0.000 0.926 78 E CB -0.145 29.508 29.700 -0.078 0.000 1.051 78 E HN 0.173 nan 8.360 nan 0.000 0.404 79 R N 2.036 122.446 120.500 -0.151 0.000 2.710 79 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 79 R C -0.881 175.326 176.300 -0.156 0.000 1.021 79 R CA -0.947 55.018 56.100 -0.224 0.000 0.889 79 R CB 0.639 30.841 30.300 -0.164 0.000 1.243 79 R HN 0.369 nan 8.270 nan 0.000 0.464 80 H N 0.063 119.085 119.070 -0.080 0.000 2.707 80 H HA 0.064 4.620 4.556 -0.000 0.000 0.359 80 H C 1.123 176.390 175.328 -0.101 0.000 1.113 80 H CA -0.532 55.462 56.048 -0.089 0.000 1.422 80 H CB 1.502 31.258 29.762 -0.010 0.000 1.443 80 H HN 0.283 nan 8.280 nan 0.000 0.591 81 V N 2.640 122.527 119.914 -0.045 0.000 2.392 81 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 81 V C 2.297 178.442 176.094 0.085 0.000 1.059 81 V CA 2.350 64.623 62.300 -0.045 0.000 1.051 81 V CB -0.712 30.986 31.823 -0.208 0.000 0.658 81 V HN 1.081 nan 8.190 nan 0.000 0.455 82 G N -0.764 108.112 108.800 0.126 0.000 2.848 82 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 82 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 82 G C 0.226 175.186 174.900 0.099 0.000 1.152 82 G CA -0.028 45.160 45.100 0.147 0.000 0.789 82 G HN 0.462 nan 8.290 nan 0.000 0.531 83 D N 0.804 121.263 120.400 0.097 0.000 2.402 83 D HA 0.204 4.844 4.640 -0.000 0.000 0.235 83 D C 1.014 177.380 176.300 0.109 0.000 1.226 83 D CA 0.015 54.078 54.000 0.106 0.000 0.918 83 D CB 1.106 41.879 40.800 -0.045 0.000 1.043 83 D HN 0.127 nan 8.370 nan 0.000 0.506 84 L N 1.313 122.626 121.223 0.149 0.000 2.741 84 L HA 0.242 4.582 4.340 -0.000 0.000 0.237 84 L C 1.543 178.528 176.870 0.192 0.000 1.178 84 L CA -0.291 54.648 54.840 0.164 0.000 0.973 84 L CB -0.236 41.932 42.059 0.182 0.000 1.255 84 L HN 0.523 nan 8.230 nan 0.000 0.498 85 G N 1.065 109.954 108.800 0.148 0.000 2.531 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 85 G C -0.180 174.785 174.900 0.108 0.000 1.159 85 G CA -0.374 44.798 45.100 0.120 0.000 0.969 85 G HN 0.310 nan 8.290 nan 0.000 0.554 86 N N 0.232 118.980 118.700 0.080 0.000 2.319 86 N HA 0.610 5.350 4.740 -0.000 0.000 0.305 86 N C 0.174 175.672 175.510 -0.020 0.000 1.103 86 N CA 0.261 53.341 53.050 0.050 0.000 0.815 86 N CB 2.168 40.675 38.487 0.034 0.000 1.288 86 N HN 1.226 nan 8.380 nan 0.000 0.493 87 V N -1.156 118.711 119.914 -0.078 0.000 2.834 87 V HA 0.721 4.841 4.120 -0.000 0.000 0.313 87 V C 0.076 176.151 176.094 -0.032 0.000 1.060 87 V CA -0.405 61.795 62.300 -0.167 0.000 0.989 87 V CB 1.613 33.186 31.823 -0.417 0.000 1.041 87 V HN 0.553 nan 8.190 nan 0.000 0.459 88 T N 2.897 117.429 114.554 -0.037 0.000 2.791 88 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 88 T C 0.015 174.729 174.700 0.024 0.000 0.999 88 T CA 0.122 62.230 62.100 0.013 0.000 0.952 88 T CB 1.094 69.958 68.868 -0.007 0.000 0.938 88 T HN 1.308 nan 8.240 nan 0.000 0.444 89 A N 3.669 126.543 122.820 0.091 0.000 2.328 89 A HA 0.575 4.895 4.320 -0.000 0.000 0.284 89 A C 0.507 178.116 177.584 0.041 0.000 1.160 89 A CA -0.815 51.258 52.037 0.061 0.000 0.818 89 A CB 0.131 19.195 19.000 0.106 0.000 1.087 89 A HN 0.867 nan 8.150 nan 0.000 0.504 90 D N 1.663 122.074 120.400 0.017 0.000 2.398 90 D HA 0.048 4.688 4.640 -0.000 0.000 0.264 90 D C 1.160 177.470 176.300 0.017 0.000 1.263 90 D CA -0.039 53.969 54.000 0.012 0.000 1.037 90 D CB 0.341 41.143 40.800 0.003 0.000 1.101 90 D HN 0.548 nan 8.370 nan 0.000 0.551 91 K N -1.087 119.321 120.400 0.012 0.000 2.280 91 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 91 K C 0.276 176.882 176.600 0.011 0.000 1.047 91 K CA 1.156 57.451 56.287 0.013 0.000 0.942 91 K CB -0.164 32.341 32.500 0.009 0.000 0.739 91 K HN 0.261 nan 8.250 nan 0.000 0.457 92 D N 0.510 120.915 120.400 0.007 0.000 2.339 92 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 92 D C 0.751 177.051 176.300 0.001 0.000 1.050 92 D CA 0.859 54.860 54.000 0.003 0.000 0.856 92 D CB 0.751 41.550 40.800 -0.000 0.000 0.922 92 D HN 0.555 nan 8.370 nan 0.000 0.518 93 G N 0.776 109.579 108.800 0.005 0.000 2.143 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 93 G C 0.286 175.173 174.900 -0.022 0.000 0.981 93 G CA 0.057 45.156 45.100 -0.001 0.000 0.665 93 G HN 0.263 nan 8.290 nan 0.000 0.528 94 V N 0.838 120.741 119.914 -0.017 0.000 2.398 94 V HA 0.766 4.886 4.120 -0.000 0.000 0.286 94 V C 0.605 176.680 176.094 -0.032 0.000 1.026 94 V CA -0.182 62.100 62.300 -0.029 0.000 0.868 94 V CB 1.560 33.370 31.823 -0.021 0.000 0.982 94 V HN 1.102 nan 8.190 nan 0.000 0.443 95 A N 3.871 126.658 122.820 -0.055 0.000 2.260 95 A HA 0.615 4.935 4.320 -0.000 0.000 0.314 95 A C -0.442 177.096 177.584 -0.077 0.000 1.257 95 A CA -0.600 51.396 52.037 -0.069 0.000 0.871 95 A CB 0.257 19.193 19.000 -0.107 0.000 1.166 95 A HN 0.753 nan 8.150 nan 0.000 0.522 96 D N 2.533 122.898 120.400 -0.058 0.000 2.359 96 D HA 0.360 5.000 4.640 -0.000 0.000 0.230 96 D C -0.425 175.840 176.300 -0.058 0.000 1.118 96 D CA 0.156 54.131 54.000 -0.042 0.000 0.844 96 D CB 1.712 42.503 40.800 -0.016 0.000 1.059 96 D HN 0.185 nan 8.370 nan 0.000 0.493 97 V N 1.844 121.715 119.914 -0.071 0.000 2.407 97 V HA 0.426 4.546 4.120 -0.000 0.000 0.278 97 V C 0.402 176.502 176.094 0.010 0.000 1.037 97 V CA -0.283 61.952 62.300 -0.107 0.000 0.900 97 V CB 1.563 33.253 31.823 -0.221 0.000 0.983 97 V HN 0.497 nan 8.190 nan 0.000 0.459 98 S N 6.034 121.740 115.700 0.010 0.000 2.609 98 S HA 0.665 5.135 4.470 -0.000 0.000 0.250 98 S C -1.113 173.514 174.600 0.045 0.000 1.112 98 S CA -0.402 57.836 58.200 0.064 0.000 1.102 98 S CB 0.216 63.436 63.200 0.033 0.000 1.124 98 S HN 0.556 nan 8.310 nan 0.000 0.460 99 I N 3.001 123.620 120.570 0.081 0.000 2.730 99 I HA 0.534 4.704 4.170 -0.000 0.000 0.298 99 I C -0.375 175.802 176.117 0.100 0.000 1.089 99 I CA -0.629 60.721 61.300 0.084 0.000 1.041 99 I CB 2.296 40.366 38.000 0.116 0.000 1.235 99 I HN 0.549 nan 8.210 nan 0.000 0.423 100 E N 3.904 124.153 120.200 0.082 0.000 2.234 100 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 100 E C -1.893 174.760 176.600 0.089 0.000 0.877 100 E CA -0.555 55.897 56.400 0.087 0.000 0.758 100 E CB 2.181 31.916 29.700 0.057 0.000 1.170 100 E HN 0.559 nan 8.360 nan 0.000 0.415 101 D N 1.345 121.810 120.400 0.108 0.000 2.896 101 D HA 0.183 4.823 4.640 -0.000 0.000 0.241 101 D C -0.283 176.074 176.300 0.094 0.000 1.188 101 D CA -0.433 53.627 54.000 0.101 0.000 0.879 101 D CB 1.636 42.512 40.800 0.127 0.000 1.553 101 D HN 0.278 nan 8.370 nan 0.000 0.515 102 S N 1.269 117.011 115.700 0.071 0.000 2.568 102 S HA 0.148 4.618 4.470 -0.000 0.000 0.232 102 S C 0.937 175.573 174.600 0.060 0.000 0.975 102 S CA -0.256 57.981 58.200 0.062 0.000 0.949 102 S CB 0.390 63.618 63.200 0.046 0.000 0.829 102 S HN 0.282 nan 8.310 nan 0.000 0.479 103 V N 1.912 121.866 119.914 0.066 0.000 2.690 103 V HA 0.313 4.433 4.120 -0.000 0.000 0.240 103 V C 1.182 177.326 176.094 0.083 0.000 1.078 103 V CA 0.276 62.611 62.300 0.059 0.000 1.102 103 V CB -0.280 31.567 31.823 0.040 0.000 0.800 103 V HN 0.696 nan 8.190 nan 0.000 0.479 104 I N -0.566 120.067 120.570 0.105 0.000 2.836 104 I HA 0.437 4.607 4.170 -0.000 0.000 0.285 104 I C 0.108 176.293 176.117 0.113 0.000 1.174 104 I CA 0.677 62.053 61.300 0.127 0.000 1.405 104 I CB 0.677 38.762 38.000 0.143 0.000 1.385 104 I HN 0.135 nan 8.210 nan 0.000 0.594 105 S N 3.714 119.476 115.700 0.102 0.000 2.569 105 S HA 0.554 5.024 4.470 -0.000 0.000 0.280 105 S C 0.212 174.829 174.600 0.029 0.000 1.111 105 S CA -0.926 57.319 58.200 0.076 0.000 0.887 105 S CB 1.720 64.966 63.200 0.077 0.000 1.095 105 S HN 0.721 nan 8.310 nan 0.000 0.476 106 L N 2.407 123.641 121.223 0.017 0.000 2.592 106 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 106 L C 0.695 177.555 176.870 -0.017 0.000 1.127 106 L CA 0.041 54.864 54.840 -0.029 0.000 0.884 106 L CB -0.185 41.869 42.059 -0.008 0.000 1.065 106 L HN 0.683 nan 8.230 nan 0.000 0.457 107 S N -1.437 114.267 115.700 0.007 0.000 2.697 107 S HA 0.862 5.332 4.470 -0.000 0.000 0.289 107 S C -0.048 174.558 174.600 0.011 0.000 1.149 107 S CA -0.178 58.025 58.200 0.004 0.000 0.850 107 S CB 2.335 65.540 63.200 0.008 0.000 1.151 107 S HN 0.266 nan 8.310 nan 0.000 0.491 108 G N 1.175 109.972 108.800 -0.004 0.000 2.757 108 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.638 108 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.638 108 G C 0.005 174.883 174.900 -0.036 0.000 1.344 108 G CA 0.282 45.369 45.100 -0.021 0.000 0.855 108 G HN 1.284 nan 8.290 nan 0.000 0.537 109 D N -1.133 119.200 120.400 -0.111 0.000 2.348 109 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 109 D C 1.229 177.474 176.300 -0.091 0.000 0.970 109 D CA 1.803 55.713 54.000 -0.149 0.000 0.889 109 D CB -0.309 40.348 40.800 -0.238 0.000 0.912 109 D HN 0.784 nan 8.370 nan 0.000 0.524 110 H N -0.323 118.810 119.070 0.104 0.000 2.469 110 H HA 0.555 5.111 4.556 -0.000 0.000 0.286 110 H C 0.451 175.905 175.328 0.211 0.000 1.106 110 H CA -0.493 55.689 56.048 0.224 0.000 1.055 110 H CB 0.705 30.571 29.762 0.174 0.000 1.618 110 H HN 0.167 nan 8.280 nan 0.000 0.559 111 A N 1.418 124.328 122.820 0.149 0.000 2.520 111 A HA 0.046 4.366 4.320 -0.000 0.000 0.235 111 A C 1.409 178.939 177.584 -0.089 0.000 1.065 111 A CA -0.091 51.967 52.037 0.035 0.000 0.764 111 A CB -0.185 18.802 19.000 -0.021 0.000 1.002 111 A HN 0.702 nan 8.150 nan 0.000 0.502 112 I N 0.199 120.680 120.570 -0.148 0.000 3.684 112 I HA 0.180 4.349 4.170 -0.000 0.000 0.304 112 I C -0.118 175.807 176.117 -0.321 0.000 1.278 112 I CA -0.379 60.737 61.300 -0.306 0.000 1.272 112 I CB -0.250 37.598 38.000 -0.253 0.000 1.029 112 I HN 0.287 nan 8.210 nan 0.000 0.458 113 I N 3.722 124.145 120.570 -0.244 0.000 2.752 113 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 113 I C 1.571 177.579 176.117 -0.182 0.000 1.197 113 I CA 1.323 62.499 61.300 -0.206 0.000 1.432 113 I CB -0.396 37.522 38.000 -0.136 0.000 1.359 113 I HN 0.614 nan 8.210 nan 0.000 0.571 114 G N 6.077 114.783 108.800 -0.157 0.000 2.159 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 114 G C 0.576 175.399 174.900 -0.128 0.000 0.977 114 G CA -0.084 44.947 45.100 -0.115 0.000 0.652 114 G HN 0.603 nan 8.290 nan 0.000 0.531 115 R N -0.681 119.703 120.500 -0.194 0.000 2.843 115 R HA 0.715 5.055 4.340 -0.000 0.000 0.232 115 R C -0.543 175.680 176.300 -0.127 0.000 1.305 115 R CA -0.377 55.600 56.100 -0.204 0.000 1.096 115 R CB 0.739 30.803 30.300 -0.392 0.000 1.455 115 R HN 0.110 nan 8.270 nan 0.000 0.520 116 T N 1.641 116.152 114.554 -0.072 0.000 2.779 116 T HA 0.300 4.650 4.350 -0.000 0.000 0.280 116 T C -0.935 173.766 174.700 0.001 0.000 0.987 116 T CA -0.593 61.492 62.100 -0.024 0.000 0.966 116 T CB 1.105 69.977 68.868 0.006 0.000 0.933 116 T HN 0.146 nan 8.240 nan 0.000 0.442 117 L N 5.322 126.535 121.223 -0.017 0.000 2.292 117 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 117 L C -0.939 175.910 176.870 -0.035 0.000 1.065 117 L CA -0.107 54.711 54.840 -0.036 0.000 0.806 117 L CB 0.769 42.822 42.059 -0.010 0.000 1.175 117 L HN 0.427 nan 8.230 nan 0.000 0.431 118 V N 5.669 125.570 119.914 -0.022 0.000 2.588 118 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 118 V C -0.607 175.534 176.094 0.077 0.000 1.042 118 V CA -0.797 61.485 62.300 -0.029 0.000 0.877 118 V CB 1.944 33.676 31.823 -0.152 0.000 0.996 118 V HN 0.549 nan 8.190 nan 0.000 0.425 119 V N 4.726 124.688 119.914 0.080 0.000 2.483 119 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 119 V C -0.407 175.726 176.094 0.066 0.000 1.035 119 V CA -0.179 62.246 62.300 0.208 0.000 0.896 119 V CB 1.438 33.380 31.823 0.198 0.000 0.986 119 V HN 0.916 nan 8.190 nan 0.000 0.447 120 H N 3.839 123.023 119.070 0.190 0.000 2.615 120 H HA 0.309 4.865 4.556 -0.000 0.000 0.346 120 H C 0.583 176.073 175.328 0.269 0.000 1.200 120 H CA 0.209 56.382 56.048 0.209 0.000 1.264 120 H CB 2.032 31.946 29.762 0.254 0.000 1.699 120 H HN 0.860 nan 8.280 nan 0.000 0.567 121 E N 1.152 121.561 120.200 0.349 0.000 2.107 121 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 121 E C -0.253 176.513 176.600 0.277 0.000 0.982 121 E CA 0.915 57.497 56.400 0.303 0.000 0.809 121 E CB 0.412 30.221 29.700 0.182 0.000 0.756 121 E HN 0.344 nan 8.360 nan 0.000 0.459 122 K N 0.171 120.688 120.400 0.195 0.000 2.280 122 K HA 0.588 4.908 4.320 -0.000 0.000 0.234 122 K C -0.700 175.910 176.600 0.018 0.000 1.028 122 K CA -0.656 55.661 56.287 0.050 0.000 0.882 122 K CB 1.650 34.186 32.500 0.061 0.000 1.194 122 K HN 0.124 nan 8.250 nan 0.000 0.458 123 A N 1.213 124.007 122.820 -0.043 0.000 2.462 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.243 123 A C -0.256 177.361 177.584 0.054 0.000 1.076 123 A CA 0.056 52.085 52.037 -0.014 0.000 0.773 123 A CB 0.028 19.011 19.000 -0.029 0.000 1.010 123 A HN 0.657 nan 8.150 nan 0.000 0.493 124 D N 1.247 121.704 120.400 0.095 0.000 2.317 124 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 124 D C 0.365 176.746 176.300 0.135 0.000 1.174 124 D CA -0.161 53.938 54.000 0.165 0.000 0.866 124 D CB 0.993 41.958 40.800 0.275 0.000 1.127 124 D HN 0.539 nan 8.370 nan 0.000 0.467 125 D N 3.773 124.249 120.400 0.127 0.000 2.349 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.224 125 D C 1.170 177.535 176.300 0.108 0.000 1.029 125 D CA -0.058 53.998 54.000 0.093 0.000 0.879 125 D CB -0.522 40.317 40.800 0.064 0.000 0.906 125 D HN 0.558 nan 8.370 nan 0.000 0.528 126 L N -1.402 119.928 121.223 0.179 0.000 4.040 126 L HA -0.221 4.119 4.340 -0.000 0.000 0.410 126 L C 1.299 178.181 176.870 0.019 0.000 1.187 126 L CA 0.178 55.062 54.840 0.073 0.000 0.956 126 L CB -2.240 39.828 42.059 0.016 0.000 2.022 126 L HN 0.422 nan 8.230 nan 0.000 0.897 127 G N -1.023 107.884 108.800 0.179 0.000 2.159 127 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 127 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 127 G C 0.672 175.601 174.900 0.048 0.000 0.977 127 G CA 0.522 45.698 45.100 0.128 0.000 0.652 127 G HN 0.369 nan 8.290 nan 0.000 0.531 128 K N 0.422 120.848 120.400 0.043 0.000 2.373 128 K HA 0.289 4.609 4.320 -0.000 0.000 0.202 128 K C 2.110 178.724 176.600 0.022 0.000 1.025 128 K CA 0.540 56.839 56.287 0.021 0.000 1.115 128 K CB 0.535 33.043 32.500 0.013 0.000 0.858 128 K HN 0.369 nan 8.250 nan 0.000 0.525 129 G N 1.221 110.040 108.800 0.031 0.000 2.534 129 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.217 129 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.217 129 G C 0.993 175.901 174.900 0.015 0.000 1.128 129 G CA 0.548 45.662 45.100 0.023 0.000 0.784 129 G HN 0.386 nan 8.290 nan 0.000 0.542 130 G N -0.184 108.624 108.800 0.013 0.000 2.198 130 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 130 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 130 G C -0.075 174.828 174.900 0.006 0.000 1.042 130 G CA 0.520 45.625 45.100 0.008 0.000 0.791 130 G HN 1.204 nan 8.290 nan 0.000 0.502 131 N N -2.154 116.550 118.700 0.007 0.000 2.525 131 N HA 0.521 5.261 4.740 -0.000 0.000 0.270 131 N C 0.541 176.051 175.510 0.001 0.000 1.321 131 N CA -0.449 52.602 53.050 0.003 0.000 0.797 131 N CB 0.654 39.142 38.487 0.002 0.000 1.529 131 N HN 0.000 nan 8.380 nan 0.000 0.491 132 E N -0.386 119.813 120.200 -0.002 0.000 2.097 132 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 132 E C 0.691 177.283 176.600 -0.013 0.000 1.000 132 E CA 1.495 57.892 56.400 -0.005 0.000 0.804 132 E CB 0.032 29.728 29.700 -0.007 0.000 0.740 132 E HN 0.713 nan 8.360 nan 0.000 0.454 133 E N 0.368 120.557 120.200 -0.018 0.000 2.153 133 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 133 E C 1.969 178.538 176.600 -0.052 0.000 0.988 133 E CA 1.174 57.551 56.400 -0.038 0.000 0.811 133 E CB -0.244 29.438 29.700 -0.029 0.000 0.746 133 E HN 0.051 nan 8.360 nan 0.000 0.466 134 S N -0.955 114.733 115.700 -0.019 0.000 2.359 134 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 134 S C 1.880 176.503 174.600 0.040 0.000 1.035 134 S CA 2.069 60.274 58.200 0.007 0.000 1.018 134 S CB -0.668 62.552 63.200 0.033 0.000 0.876 134 S HN 0.591 nan 8.310 nan 0.000 0.448 135 T N -1.314 113.260 114.554 0.033 0.000 3.160 135 T HA 0.230 4.580 4.350 -0.000 0.000 0.257 135 T C 1.370 176.109 174.700 0.064 0.000 1.147 135 T CA 0.531 62.666 62.100 0.058 0.000 1.064 135 T CB 0.088 68.971 68.868 0.025 0.000 0.949 135 T HN 0.414 nan 8.240 nan 0.000 0.526 136 K N 1.277 121.669 120.400 -0.013 0.000 2.266 136 K HA 0.044 4.363 4.320 -0.000 0.000 0.209 136 K C 2.065 178.504 176.600 -0.269 0.000 1.065 136 K CA 1.150 57.406 56.287 -0.053 0.000 0.946 136 K CB 0.312 32.758 32.500 -0.089 0.000 1.069 136 K HN 0.373 nan 8.250 nan 0.000 0.472 137 T N -3.966 110.342 114.554 -0.410 0.000 2.975 137 T HA 0.245 4.595 4.350 -0.000 0.000 0.261 137 T C 1.101 175.406 174.700 -0.658 0.000 0.984 137 T CA 0.541 62.284 62.100 -0.595 0.000 0.911 137 T CB 0.928 69.599 68.868 -0.329 0.000 1.127 137 T HN 0.385 nan 8.240 nan 0.000 0.514 138 G N 2.731 111.200 108.800 -0.552 0.000 2.153 138 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 138 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 138 G C 0.373 175.250 174.900 -0.039 0.000 0.994 138 G CA 0.101 45.101 45.100 -0.168 0.000 0.698 138 G HN 0.634 nan 8.290 nan 0.000 0.521 139 N N -2.138 116.520 118.700 -0.070 0.000 2.725 139 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 139 N C 1.416 176.936 175.510 0.017 0.000 1.103 139 N CA 1.438 54.478 53.050 -0.015 0.000 0.707 139 N CB -1.330 37.160 38.487 0.005 0.000 1.043 139 N HN 1.544 nan 8.380 nan 0.000 0.553 140 A N -0.113 122.708 122.820 0.002 0.000 2.206 140 A HA 0.404 4.724 4.320 -0.000 0.000 0.211 140 A C 1.593 179.276 177.584 0.165 0.000 1.158 140 A CA 1.671 53.738 52.037 0.050 0.000 0.761 140 A CB -0.205 18.756 19.000 -0.064 0.000 0.801 140 A HN 1.160 nan 8.150 nan 0.000 0.473 141 G N -0.370 108.523 108.800 0.155 0.000 2.562 141 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.250 141 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.250 141 G C 0.406 175.500 174.900 0.323 0.000 1.269 141 G CA 0.398 45.614 45.100 0.193 0.000 0.919 141 G HN 1.776 nan 8.290 nan 0.000 0.574 142 S N -0.255 115.574 115.700 0.215 0.000 2.589 142 S HA 0.549 5.019 4.470 -0.000 0.000 0.265 142 S C 0.474 175.122 174.600 0.080 0.000 1.342 142 S CA 0.394 58.683 58.200 0.148 0.000 1.005 142 S CB 0.902 64.150 63.200 0.079 0.000 0.909 142 S HN 0.822 nan 8.310 nan 0.000 0.555 143 R N 1.524 121.979 120.500 -0.075 0.000 2.198 143 R HA 0.372 4.712 4.340 -0.000 0.000 0.339 143 R C 0.432 176.649 176.300 -0.138 0.000 1.020 143 R CA -0.347 55.583 56.100 -0.284 0.000 0.864 143 R CB 0.500 30.616 30.300 -0.307 0.000 1.105 143 R HN 0.644 nan 8.270 nan 0.000 0.463 144 L N 1.339 122.495 121.223 -0.111 0.000 2.202 144 L HA 0.265 4.605 4.340 -0.000 0.000 0.205 144 L C 0.781 177.615 176.870 -0.060 0.000 1.083 144 L CA 0.483 55.291 54.840 -0.055 0.000 0.790 144 L CB 0.149 42.188 42.059 -0.032 0.000 0.942 144 L HN 0.631 nan 8.230 nan 0.000 0.452 145 A N -0.628 122.149 122.820 -0.071 0.000 2.594 145 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 145 A C -1.529 176.021 177.584 -0.057 0.000 1.071 145 A CA 0.014 52.020 52.037 -0.052 0.000 0.685 145 A CB 1.602 20.582 19.000 -0.032 0.000 1.285 145 A HN 0.043 nan 8.150 nan 0.000 0.405 146 A N -0.298 122.494 122.820 -0.046 0.000 2.606 146 A HA 0.954 5.274 4.320 -0.000 0.000 0.293 146 A C -0.305 177.265 177.584 -0.023 0.000 1.082 146 A CA -0.080 51.929 52.037 -0.047 0.000 0.685 146 A CB 1.561 20.511 19.000 -0.084 0.000 1.284 146 A HN 2.455 nan 8.150 nan 0.000 0.408 147 G N -0.340 108.452 108.800 -0.013 0.000 2.746 147 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 147 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 147 G C -1.125 173.769 174.900 -0.011 0.000 1.426 147 G CA -0.465 44.632 45.100 -0.005 0.000 0.989 147 G HN 1.094 nan 8.290 nan 0.000 0.520 148 V N 2.261 122.164 119.914 -0.019 0.000 2.637 148 V HA 0.185 4.305 4.120 -0.000 0.000 0.296 148 V C 0.622 176.688 176.094 -0.046 0.000 1.046 148 V CA -0.108 62.171 62.300 -0.035 0.000 1.066 148 V CB 1.077 32.882 31.823 -0.030 0.000 0.968 148 V HN 0.547 nan 8.190 nan 0.000 0.483 149 I N 4.565 125.079 120.570 -0.093 0.000 2.363 149 I HA 0.413 4.582 4.170 -0.000 0.000 0.292 149 I C 0.972 177.012 176.117 -0.129 0.000 1.075 149 I CA 0.575 61.788 61.300 -0.145 0.000 1.333 149 I CB 0.554 38.359 38.000 -0.324 0.000 1.415 149 I HN 0.742 nan 8.210 nan 0.000 0.502 150 G N 6.489 115.241 108.800 -0.080 0.000 2.454 150 G HA2 0.665 4.625 3.960 -0.000 0.000 0.329 150 G HA3 0.665 4.625 3.960 -0.000 0.000 0.329 150 G C -0.408 174.462 174.900 -0.050 0.000 1.177 150 G CA -0.821 44.243 45.100 -0.059 0.000 0.951 150 G HN 0.472 nan 8.290 nan 0.000 0.485 151 I N 1.309 121.855 120.570 -0.041 0.000 2.598 151 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 151 I C 0.986 177.100 176.117 -0.004 0.000 1.140 151 I CA 0.236 61.522 61.300 -0.023 0.000 1.420 151 I CB 0.912 38.901 38.000 -0.019 0.000 1.387 151 I HN 0.491 nan 8.210 nan 0.000 0.553 152 A N 6.418 129.245 122.820 0.011 0.000 2.299 152 A HA 0.476 4.796 4.320 -0.000 0.000 0.332 152 A C -0.262 177.339 177.584 0.029 0.000 1.131 152 A CA -0.566 51.483 52.037 0.021 0.000 0.844 152 A CB 1.249 20.267 19.000 0.029 0.000 1.251 152 A HN 0.730 nan 8.150 nan 0.000 0.486 153 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 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481