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 1n18_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N -1.602 112.979 114.554 0.045 0.000 3.001 2 T HA 0.395 4.745 4.350 0.001 0.000 0.251 2 T C 0.461 175.220 174.700 0.098 0.000 1.040 2 T CA 0.601 62.742 62.100 0.067 0.000 0.985 2 T CB -0.140 68.766 68.868 0.064 0.000 1.011 2 T HN 0.607 nan 8.240 nan 0.000 0.509 3 K N 0.445 120.897 120.400 0.088 0.000 2.469 3 K HA 0.812 5.133 4.320 0.001 0.000 0.254 3 K C -1.401 175.247 176.600 0.081 0.000 0.939 3 K CA -0.893 55.463 56.287 0.115 0.000 0.812 3 K CB 2.632 35.201 32.500 0.116 0.000 1.301 3 K HN 0.238 nan 8.250 nan 0.000 0.433 4 A N 0.963 123.852 122.820 0.113 0.000 2.602 4 A HA 0.841 5.161 4.320 0.001 0.000 0.290 4 A C -1.798 175.890 177.584 0.175 0.000 1.114 4 A CA -0.706 51.381 52.037 0.082 0.000 0.683 4 A CB 1.998 20.971 19.000 -0.044 0.000 1.281 4 A HN 0.403 nan 8.150 nan 0.000 0.416 5 V N -0.988 119.009 119.914 0.139 0.000 3.120 5 V HA 0.845 4.965 4.120 0.001 0.000 0.303 5 V C -1.144 175.026 176.094 0.127 0.000 1.238 5 V CA 0.246 62.624 62.300 0.130 0.000 1.008 5 V CB 2.044 33.870 31.823 0.006 0.000 1.064 5 V HN 2.341 nan 8.190 nan 0.000 0.434 6 A N 4.375 127.274 122.820 0.133 0.000 2.398 6 A HA 0.828 5.148 4.320 0.001 0.000 0.301 6 A C -1.404 176.199 177.584 0.032 0.000 1.041 6 A CA -0.483 51.610 52.037 0.093 0.000 0.711 6 A CB 1.954 21.056 19.000 0.171 0.000 1.240 6 A HN 1.114 nan 8.150 nan 0.000 0.420 7 V N 4.044 123.963 119.914 0.010 0.000 2.333 7 V HA 0.303 4.423 4.120 0.001 0.000 0.274 7 V C -0.127 175.964 176.094 -0.005 0.000 1.028 7 V CA -0.206 62.091 62.300 -0.006 0.000 0.851 7 V CB 0.919 32.736 31.823 -0.011 0.000 1.000 7 V HN 0.741 nan 8.190 nan 0.000 0.456 8 L N 6.100 127.320 121.223 -0.005 0.000 2.305 8 L HA 0.591 4.932 4.340 0.001 0.000 0.281 8 L C 0.080 176.938 176.870 -0.020 0.000 1.085 8 L CA -0.183 54.652 54.840 -0.009 0.000 0.813 8 L CB 0.728 42.790 42.059 0.005 0.000 1.157 8 L HN 0.588 nan 8.230 nan 0.000 0.436 9 K N 1.665 122.050 120.400 -0.026 0.000 2.536 9 K HA 0.810 5.131 4.320 0.001 0.000 0.269 9 K C -0.441 176.139 176.600 -0.033 0.000 0.965 9 K CA -0.787 55.484 56.287 -0.027 0.000 0.860 9 K CB 2.644 35.130 32.500 -0.022 0.000 1.423 9 K HN 0.708 nan 8.250 nan 0.000 0.438 10 G N -0.257 108.524 108.800 -0.031 0.000 2.731 10 G HA2 0.151 4.112 3.960 0.001 0.000 0.309 10 G HA3 0.151 4.112 3.960 0.001 0.000 0.309 10 G C -0.685 174.201 174.900 -0.023 0.000 1.273 10 G CA -0.434 44.647 45.100 -0.032 0.000 0.798 10 G HN 0.505 nan 8.290 nan 0.000 0.509 11 D N -0.195 120.193 120.400 -0.020 0.000 2.277 11 D HA 0.099 4.740 4.640 0.001 0.000 0.208 11 D C 1.551 177.844 176.300 -0.012 0.000 0.962 11 D CA 1.183 55.175 54.000 -0.013 0.000 0.865 11 D CB 0.368 41.163 40.800 -0.009 0.000 0.939 11 D HN 0.406 nan 8.370 nan 0.000 0.510 12 G N 0.970 109.761 108.800 -0.014 0.000 2.736 12 G HA2 0.277 4.238 3.960 0.001 0.000 0.229 12 G HA3 0.277 4.238 3.960 0.001 0.000 0.229 12 G C -1.614 173.276 174.900 -0.017 0.000 1.380 12 G CA -0.470 44.622 45.100 -0.013 0.000 1.040 12 G HN -0.077 nan 8.290 nan 0.000 0.568 13 P HA 0.114 nan 4.420 nan 0.000 0.245 13 P C 0.216 177.497 177.300 -0.032 0.000 1.206 13 P CA -0.008 63.079 63.100 -0.022 0.000 0.781 13 P CB 0.270 31.959 31.700 -0.018 0.000 0.994 14 V N 3.199 123.089 119.914 -0.041 0.000 2.450 14 V HA 0.038 4.159 4.120 0.001 0.000 0.281 14 V C 0.611 176.677 176.094 -0.047 0.000 1.019 14 V CA 0.572 62.838 62.300 -0.057 0.000 1.062 14 V CB -0.401 31.376 31.823 -0.076 0.000 0.979 14 V HN 0.340 nan 8.190 nan 0.000 0.477 15 Q N 4.118 123.890 119.800 -0.046 0.000 2.418 15 Q HA 0.860 5.200 4.340 0.001 0.000 0.282 15 Q C -0.479 175.499 176.000 -0.037 0.000 1.044 15 Q CA -0.859 54.922 55.803 -0.036 0.000 0.813 15 Q CB 2.842 31.563 28.738 -0.029 0.000 1.428 15 Q HN 0.738 nan 8.270 nan 0.000 0.402 16 G N 0.706 109.488 108.800 -0.030 0.000 2.495 16 G HA2 0.554 4.514 3.960 0.001 0.000 0.294 16 G HA3 0.554 4.514 3.960 0.001 0.000 0.294 16 G C -1.801 173.079 174.900 -0.034 0.000 1.397 16 G CA -0.862 44.217 45.100 -0.035 0.000 0.790 16 G HN 0.554 nan 8.290 nan 0.000 0.486 17 I N 0.944 121.482 120.570 -0.053 0.000 2.478 17 I HA 0.406 4.576 4.170 0.001 0.000 0.287 17 I C -0.903 175.131 176.117 -0.138 0.000 1.042 17 I CA -0.763 60.491 61.300 -0.075 0.000 1.067 17 I CB 1.941 39.895 38.000 -0.075 0.000 1.233 17 I HN 0.150 nan 8.210 nan 0.000 0.431 18 I N 5.718 126.194 120.570 -0.156 0.000 2.406 18 I HA 0.375 4.546 4.170 0.001 0.000 0.290 18 I C -0.308 175.509 176.117 -0.499 0.000 0.999 18 I CA -0.591 60.520 61.300 -0.315 0.000 1.124 18 I CB 1.546 39.427 38.000 -0.198 0.000 1.289 18 I HN 0.537 nan 8.210 nan 0.000 0.441 19 N N 5.907 124.081 118.700 -0.876 0.000 2.492 19 N HA 0.608 5.348 4.740 0.001 0.000 0.289 19 N C -1.179 173.667 175.510 -1.106 0.000 1.133 19 N CA -0.231 52.206 53.050 -1.023 0.000 0.961 19 N CB 2.145 39.604 38.487 -1.714 0.000 1.186 19 N HN 0.255 nan 8.380 nan 0.000 0.493 20 F N -0.010 119.697 119.950 -0.405 0.000 2.565 20 F HA 0.356 4.883 4.527 0.000 0.000 0.313 20 F C 0.243 176.094 175.800 0.086 0.000 1.091 20 F CA -0.753 57.198 58.000 -0.081 0.000 0.915 20 F CB 2.285 41.266 39.000 -0.032 0.000 1.208 20 F HN 0.356 nan 8.300 nan 0.000 0.453 21 E N 2.231 122.700 120.200 0.449 0.000 2.304 21 E HA 0.301 4.651 4.350 0.001 0.000 0.277 21 E C -1.820 174.937 176.600 0.262 0.000 0.898 21 E CA -0.680 55.940 56.400 0.367 0.000 0.764 21 E CB 1.992 31.971 29.700 0.466 0.000 1.216 21 E HN 0.695 nan 8.360 nan 0.000 0.419 22 Q N 4.938 124.847 119.800 0.181 0.000 2.397 22 Q HA 0.223 4.563 4.340 0.001 0.000 0.260 22 Q C 0.139 176.197 176.000 0.096 0.000 1.002 22 Q CA -0.351 55.532 55.803 0.132 0.000 0.716 22 Q CB 1.260 30.067 28.738 0.116 0.000 1.258 22 Q HN 0.651 nan 8.270 nan 0.000 0.477 23 K N 2.217 122.666 120.400 0.082 0.000 2.063 23 K HA -0.073 4.247 4.320 0.001 0.000 0.208 23 K C -0.212 176.416 176.600 0.048 0.000 1.048 23 K CA 1.307 57.629 56.287 0.058 0.000 0.928 23 K CB 0.486 33.013 32.500 0.044 0.000 0.713 23 K HN 0.503 nan 8.250 nan 0.000 0.442 24 E N -0.763 119.466 120.200 0.048 0.000 2.317 24 E HA 0.048 4.398 4.350 0.001 0.000 0.270 24 E C 0.315 176.940 176.600 0.042 0.000 0.885 24 E CA -0.111 56.312 56.400 0.039 0.000 0.760 24 E CB 1.912 31.631 29.700 0.032 0.000 1.227 24 E HN 0.160 nan 8.360 nan 0.000 0.434 25 S N 1.288 117.008 115.700 0.033 0.000 2.419 25 S HA -0.173 4.297 4.470 0.001 0.000 0.233 25 S C 0.966 175.585 174.600 0.032 0.000 1.016 25 S CA 1.271 59.490 58.200 0.032 0.000 0.974 25 S CB -0.224 62.988 63.200 0.021 0.000 0.786 25 S HN 0.562 nan 8.310 nan 0.000 0.492 26 N N 1.627 120.344 118.700 0.029 0.000 2.235 26 N HA 0.235 4.975 4.740 0.001 0.000 0.209 26 N C 0.422 175.954 175.510 0.037 0.000 1.122 26 N CA 0.273 53.340 53.050 0.028 0.000 0.845 26 N CB 0.009 38.508 38.487 0.019 0.000 1.004 26 N HN 0.444 nan 8.380 nan 0.000 0.499 27 G N 0.886 109.713 108.800 0.045 0.000 2.597 27 G HA2 0.547 4.508 3.960 0.001 0.000 0.317 27 G HA3 0.547 4.508 3.960 0.001 0.000 0.317 27 G C -2.833 172.107 174.900 0.067 0.000 1.230 27 G CA -1.448 43.683 45.100 0.051 0.000 0.996 27 G HN 0.031 nan 8.290 nan 0.000 0.490 28 P HA 0.257 nan 4.420 nan 0.000 0.272 28 P C -0.603 176.765 177.300 0.113 0.000 1.230 28 P CA -0.222 62.931 63.100 0.088 0.000 0.788 28 P CB 1.474 33.219 31.700 0.075 0.000 0.949 29 V N 2.681 122.682 119.914 0.145 0.000 2.398 29 V HA 0.250 4.370 4.120 0.001 0.000 0.286 29 V C 0.692 176.922 176.094 0.226 0.000 1.026 29 V CA -0.538 61.882 62.300 0.201 0.000 0.868 29 V CB 1.066 33.032 31.823 0.237 0.000 0.982 29 V HN 0.439 nan 8.190 nan 0.000 0.443 30 K N 3.459 124.017 120.400 0.262 0.000 2.201 30 K HA 0.657 4.978 4.320 0.001 0.000 0.278 30 K C -1.100 175.741 176.600 0.402 0.000 1.027 30 K CA -0.483 55.976 56.287 0.287 0.000 0.909 30 K CB 1.887 34.520 32.500 0.221 0.000 1.062 30 K HN 0.454 nan 8.250 nan 0.000 0.465 31 V N 3.957 124.050 119.914 0.299 0.000 2.407 31 V HA 0.497 4.617 4.120 0.001 0.000 0.291 31 V C -1.036 175.171 176.094 0.189 0.000 1.018 31 V CA -0.851 61.481 62.300 0.053 0.000 0.842 31 V CB 0.399 32.219 31.823 -0.005 0.000 0.996 31 V HN 0.933 nan 8.190 nan 0.000 0.426 32 W N 3.560 124.748 121.300 -0.187 0.000 3.137 32 W HA 0.944 5.605 4.660 0.000 0.000 0.324 32 W C -0.152 176.290 176.519 -0.128 0.000 1.253 32 W CA -0.137 57.132 57.345 -0.126 0.000 1.183 32 W CB 1.379 30.792 29.460 -0.079 0.000 1.424 32 W HN 0.991 nan 8.180 nan 0.000 0.566 33 G N 0.442 109.223 108.800 -0.032 0.000 2.351 33 G HA2 0.443 4.404 3.960 0.001 0.000 0.279 33 G HA3 0.443 4.404 3.960 0.001 0.000 0.279 33 G C -1.680 173.189 174.900 -0.052 0.000 1.297 33 G CA -0.254 44.772 45.100 -0.123 0.000 0.886 33 G HN 1.179 nan 8.290 nan 0.000 0.493 34 S N -0.969 114.690 115.700 -0.069 0.000 2.541 34 S HA 0.800 5.270 4.470 0.001 0.000 0.280 34 S C -1.027 173.532 174.600 -0.069 0.000 1.112 34 S CA -0.692 57.473 58.200 -0.058 0.000 0.925 34 S CB 1.086 64.268 63.200 -0.030 0.000 1.067 34 S HN 0.744 nan 8.310 nan 0.000 0.479 35 I N 4.312 124.834 120.570 -0.080 0.000 2.498 35 I HA 0.485 4.655 4.170 0.001 0.000 0.290 35 I C -0.293 175.778 176.117 -0.077 0.000 1.032 35 I CA -0.779 60.473 61.300 -0.080 0.000 1.073 35 I CB 2.177 40.114 38.000 -0.105 0.000 1.251 35 I HN 0.688 nan 8.210 nan 0.000 0.426 36 K N 3.003 123.364 120.400 -0.065 0.000 2.346 36 K HA 0.831 5.151 4.320 0.001 0.000 0.238 36 K C 0.566 177.128 176.600 -0.063 0.000 1.039 36 K CA -0.459 55.794 56.287 -0.057 0.000 0.861 36 K CB 1.849 34.326 32.500 -0.039 0.000 1.278 36 K HN 0.711 nan 8.250 nan 0.000 0.460 37 G N 0.172 108.942 108.800 -0.051 0.000 2.143 37 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 37 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 37 G C -0.344 174.516 174.900 -0.067 0.000 0.991 37 G CA 0.315 45.387 45.100 -0.047 0.000 0.689 37 G HN 0.347 nan 8.290 nan 0.000 0.522 38 L N 1.174 122.342 121.223 -0.091 0.000 2.360 38 L HA 0.617 4.957 4.340 0.001 0.000 0.271 38 L C 1.381 178.246 176.870 -0.007 0.000 1.057 38 L CA -0.425 54.328 54.840 -0.144 0.000 0.803 38 L CB 1.467 43.347 42.059 -0.298 0.000 1.207 38 L HN 0.326 nan 8.230 nan 0.000 0.445 39 T N -1.633 112.981 114.554 0.100 0.000 2.913 39 T HA 0.135 4.486 4.350 0.001 0.000 0.297 39 T C 0.006 174.834 174.700 0.213 0.000 1.029 39 T CA -0.771 61.421 62.100 0.153 0.000 1.104 39 T CB 1.064 70.033 68.868 0.167 0.000 0.964 39 T HN 0.619 nan 8.240 nan 0.000 0.532 40 E N 0.989 121.253 120.200 0.106 0.000 2.502 40 E HA 0.390 4.740 4.350 0.001 0.000 0.261 40 E C 0.769 177.409 176.600 0.066 0.000 0.974 40 E CA 0.886 57.334 56.400 0.079 0.000 0.936 40 E CB -0.439 29.284 29.700 0.039 0.000 0.926 40 E HN 1.136 nan 8.360 nan 0.000 0.459 41 G N 2.351 111.183 108.800 0.052 0.000 2.331 41 G HA2 -0.132 3.828 3.960 0.001 0.000 0.479 41 G HA3 -0.132 3.828 3.960 0.001 0.000 0.479 41 G C -1.010 173.865 174.900 -0.043 0.000 1.262 41 G CA -0.620 44.469 45.100 -0.019 0.000 1.029 41 G HN 0.548 nan 8.290 nan 0.000 0.487 42 L N 1.236 122.379 121.223 -0.133 0.000 2.371 42 L HA 0.555 4.896 4.340 0.001 0.000 0.272 42 L C 0.146 176.826 176.870 -0.316 0.000 1.124 42 L CA -0.558 54.212 54.840 -0.118 0.000 0.816 42 L CB 0.941 42.961 42.059 -0.065 0.000 1.129 42 L HN 0.552 nan 8.230 nan 0.000 0.448 43 H N 1.590 120.676 119.070 0.027 0.000 2.877 43 H HA 0.200 4.756 4.556 0.001 0.000 0.347 43 H C -0.013 175.368 175.328 0.089 0.000 1.042 43 H CA -0.641 55.446 56.048 0.065 0.000 1.276 43 H CB 1.979 31.769 29.762 0.047 0.000 1.681 43 H HN 0.767 nan 8.280 nan 0.000 0.521 44 G N 1.643 110.577 108.800 0.223 0.000 2.474 44 G HA2 0.140 4.101 3.960 0.001 0.000 0.233 44 G HA3 0.140 4.101 3.960 0.001 0.000 0.233 44 G C -0.899 174.059 174.900 0.097 0.000 1.278 44 G CA 0.222 45.384 45.100 0.105 0.000 0.861 44 G HN 0.385 nan 8.290 nan 0.000 0.567 45 F N 2.423 122.076 119.950 -0.496 0.000 2.745 45 F HA 0.489 5.016 4.527 0.000 0.000 0.343 45 F C -0.497 175.044 175.800 -0.431 0.000 1.196 45 F CA -0.924 56.894 58.000 -0.303 0.000 1.021 45 F CB 1.083 40.029 39.000 -0.090 0.000 1.297 45 F HN 0.662 nan 8.300 nan 0.000 0.486 46 H N 2.461 121.511 119.070 -0.032 0.000 2.985 46 H HA 0.700 5.256 4.556 0.001 0.000 0.360 46 H C -1.369 173.899 175.328 -0.099 0.000 1.221 46 H CA -1.395 54.567 56.048 -0.144 0.000 1.121 46 H CB 1.942 31.479 29.762 -0.376 0.000 1.854 46 H HN 0.201 nan 8.280 nan 0.000 0.551 47 V N 2.456 122.397 119.914 0.046 0.000 2.383 47 V HA 0.141 4.261 4.120 0.001 0.000 0.275 47 V C 0.009 176.165 176.094 0.103 0.000 1.036 47 V CA -0.412 61.919 62.300 0.052 0.000 0.889 47 V CB 0.311 32.145 31.823 0.018 0.000 0.985 47 V HN 0.704 nan 8.190 nan 0.000 0.459 48 H N 2.728 121.787 119.070 -0.018 0.000 2.496 48 H HA 0.222 4.779 4.556 0.000 0.000 0.342 48 H C 0.874 176.127 175.328 -0.125 0.000 1.170 48 H CA -0.410 55.639 56.048 0.002 0.000 1.274 48 H CB 2.170 31.960 29.762 0.046 0.000 1.538 48 H HN 0.743 nan 8.280 nan 0.000 0.542 49 E N 1.845 121.957 120.200 -0.147 0.000 2.070 49 E HA -0.154 4.196 4.350 0.001 0.000 0.197 49 E C -0.455 175.809 176.600 -0.560 0.000 1.004 49 E CA 1.280 57.396 56.400 -0.474 0.000 0.805 49 E CB 0.210 29.385 29.700 -0.876 0.000 0.744 49 E HN 0.244 nan 8.360 nan 0.000 0.451 50 F N -0.784 119.177 119.950 0.017 0.000 2.443 50 F HA 0.422 4.949 4.527 0.000 0.000 0.335 50 F C 0.919 176.698 175.800 -0.034 0.000 1.104 50 F CA -0.851 57.137 58.000 -0.020 0.000 1.013 50 F CB 1.749 40.751 39.000 0.002 0.000 1.136 50 F HN -0.139 nan 8.300 nan 0.000 0.470 51 G N 1.299 110.179 108.800 0.133 0.000 3.741 51 G HA2 0.136 4.096 3.960 0.001 0.000 0.263 51 G HA3 0.136 4.096 3.960 0.001 0.000 0.263 51 G C -0.845 174.086 174.900 0.051 0.000 1.175 51 G CA -0.142 44.983 45.100 0.043 0.000 1.642 51 G HN 0.501 nan 8.290 nan 0.000 0.644 52 D N 0.187 120.638 120.400 0.086 0.000 2.440 52 D HA 0.115 4.755 4.640 0.001 0.000 0.239 52 D C 0.033 176.351 176.300 0.030 0.000 1.084 52 D CA -0.592 53.435 54.000 0.044 0.000 0.843 52 D CB 0.686 41.507 40.800 0.036 0.000 1.097 52 D HN 0.206 nan 8.370 nan 0.000 0.531 53 N N 2.584 121.287 118.700 0.006 0.000 2.328 53 N HA -0.039 4.701 4.740 0.001 0.000 0.247 53 N C 0.998 176.504 175.510 -0.007 0.000 1.165 53 N CA 0.056 53.104 53.050 -0.002 0.000 0.873 53 N CB 0.530 39.011 38.487 -0.010 0.000 1.125 53 N HN 0.432 nan 8.380 nan 0.000 0.513 54 T N -2.591 111.958 114.554 -0.008 0.000 2.881 54 T HA -0.029 4.322 4.350 0.001 0.000 0.270 54 T C 1.139 175.834 174.700 -0.009 0.000 1.068 54 T CA 0.907 62.999 62.100 -0.012 0.000 1.131 54 T CB -0.000 68.856 68.868 -0.019 0.000 0.871 54 T HN 0.166 nan 8.240 nan 0.000 0.479 55 A N 0.531 123.348 122.820 -0.005 0.000 2.956 55 A HA 0.741 5.062 4.320 0.001 0.000 0.294 55 A C 1.089 178.671 177.584 -0.003 0.000 0.993 55 A CA -0.043 51.993 52.037 -0.002 0.000 1.032 55 A CB -0.640 18.361 19.000 0.001 0.000 1.129 55 A HN 1.199 nan 8.150 nan 0.000 0.505 56 G N -0.836 107.959 108.800 -0.008 0.000 2.598 56 G HA2 -0.290 3.670 3.960 0.001 0.000 0.244 56 G HA3 -0.290 3.670 3.960 0.001 0.000 0.244 56 G C 0.957 175.845 174.900 -0.020 0.000 1.302 56 G CA -0.137 44.955 45.100 -0.015 0.000 0.903 56 G HN 0.873 nan 8.290 nan 0.000 0.575 57 c N 0.140 118.718 118.600 -0.037 0.000 2.437 57 c HA 0.092 4.662 4.570 0.001 0.000 0.283 57 c C 3.110 177.173 174.090 -0.044 0.000 1.424 57 c CA 1.763 58.053 56.329 -0.065 0.000 1.782 57 c CB -1.653 40.790 42.510 -0.110 0.000 1.833 57 c HN 0.848 nan 8.230 nan 0.000 0.532 58 T N 1.636 116.185 114.554 -0.009 0.000 2.788 58 T HA -0.144 4.206 4.350 0.001 0.000 0.268 58 T C 1.879 176.613 174.700 0.056 0.000 1.044 58 T CA 1.974 64.089 62.100 0.025 0.000 1.139 58 T CB -0.339 68.545 68.868 0.027 0.000 0.867 58 T HN 0.780 nan 8.240 nan 0.000 0.454 59 S N 1.441 117.169 115.700 0.048 0.000 2.603 59 S HA 0.251 4.722 4.470 0.001 0.000 0.229 59 S C 2.099 176.791 174.600 0.154 0.000 0.972 59 S CA 0.421 58.667 58.200 0.076 0.000 0.935 59 S CB -0.343 62.877 63.200 0.033 0.000 0.769 59 S HN 0.495 nan 8.310 nan 0.000 0.536 60 A N 1.434 124.333 122.820 0.132 0.000 2.209 60 A HA 0.495 4.816 4.320 0.001 0.000 0.212 60 A C 1.569 179.328 177.584 0.291 0.000 1.158 60 A CA 0.600 52.745 52.037 0.180 0.000 0.742 60 A CB -1.290 17.731 19.000 0.034 0.000 0.790 60 A HN 1.332 nan 8.150 nan 0.000 0.472 61 G N -0.638 108.351 108.800 0.316 0.000 2.645 61 G HA2 -0.184 3.777 3.960 0.001 0.000 0.239 61 G HA3 -0.184 3.777 3.960 0.001 0.000 0.239 61 G C -2.348 172.705 174.900 0.255 0.000 1.331 61 G CA -0.192 45.090 45.100 0.304 0.000 0.890 61 G HN 0.493 nan 8.290 nan 0.000 0.572 62 P HA 0.255 nan 4.420 nan 0.000 0.289 62 P C -0.093 177.100 177.300 -0.178 0.000 1.299 62 P CA -0.419 62.654 63.100 -0.046 0.000 0.766 62 P CB 0.336 31.951 31.700 -0.142 0.000 1.226 63 H N -0.972 117.783 119.070 -0.525 0.000 2.897 63 H HA 0.039 4.595 4.556 0.001 0.000 0.347 63 H C 0.121 175.236 175.328 -0.354 0.000 1.068 63 H CA -0.516 55.196 56.048 -0.560 0.000 1.426 63 H CB -0.014 29.481 29.762 -0.445 0.000 1.410 63 H HN 0.356 nan 8.280 nan 0.000 0.597 64 F N 3.516 123.323 119.950 -0.238 0.000 2.546 64 F HA -0.097 4.430 4.527 0.001 0.000 0.388 64 F C 0.300 175.975 175.800 -0.208 0.000 1.051 64 F CA -0.152 57.715 58.000 -0.222 0.000 1.130 64 F CB 0.095 39.000 39.000 -0.157 0.000 1.044 64 F HN 0.530 nan 8.300 nan 0.000 0.553 65 N N 8.401 126.857 118.700 -0.407 0.000 2.733 65 N HA 0.265 5.005 4.740 0.001 0.000 0.271 65 N C -1.927 173.359 175.510 -0.373 0.000 1.720 65 N CA -1.699 51.089 53.050 -0.436 0.000 0.803 65 N CB 0.590 38.820 38.487 -0.428 0.000 1.208 65 N HN 0.258 nan 8.380 nan 0.000 0.498 66 P HA -0.081 nan 4.420 nan 0.000 0.220 66 P C 0.709 177.921 177.300 -0.148 0.000 1.148 66 P CA 0.831 63.766 63.100 -0.276 0.000 0.803 66 P CB 0.502 32.029 31.700 -0.288 0.000 0.782 67 L N -0.602 120.518 121.223 -0.173 0.000 2.629 67 L HA 0.145 4.485 4.340 0.001 0.000 0.230 67 L C 0.375 177.212 176.870 -0.055 0.000 1.151 67 L CA -0.146 54.645 54.840 -0.082 0.000 0.924 67 L CB -0.818 41.193 42.059 -0.080 0.000 1.137 67 L HN -0.151 nan 8.230 nan 0.000 0.457 68 S N 1.024 116.688 115.700 -0.062 0.000 3.405 68 S HA -0.187 4.283 4.470 0.001 0.000 0.373 68 S C 0.482 175.084 174.600 0.004 0.000 0.939 68 S CA 0.766 58.950 58.200 -0.027 0.000 1.295 68 S CB -0.962 62.226 63.200 -0.020 0.000 0.919 68 S HN 0.527 nan 8.310 nan 0.000 0.535 69 R N 0.259 120.785 120.500 0.042 0.000 3.006 69 R HA 0.544 4.885 4.340 0.001 0.000 0.235 69 R C -0.114 176.225 176.300 0.066 0.000 1.362 69 R CA -1.154 54.965 56.100 0.031 0.000 1.067 69 R CB 0.565 30.854 30.300 -0.017 0.000 1.396 69 R HN 0.007 nan 8.270 nan 0.000 0.504 70 K N 0.992 121.361 120.400 -0.050 0.000 2.098 70 K HA 0.143 4.464 4.320 0.001 0.000 0.257 70 K C -0.268 176.075 176.600 -0.429 0.000 0.999 70 K CA -0.423 55.795 56.287 -0.115 0.000 0.924 70 K CB 0.702 33.155 32.500 -0.078 0.000 1.028 70 K HN 0.503 nan 8.250 nan 0.000 0.466 71 H N -0.721 117.975 119.070 -0.623 0.000 2.815 71 H HA 0.354 4.910 4.556 0.001 0.000 0.350 71 H C 0.222 175.345 175.328 -0.341 0.000 1.080 71 H CA 1.141 56.736 56.048 -0.754 0.000 1.433 71 H CB 0.554 30.078 29.762 -0.397 0.000 1.432 71 H HN 0.699 nan 8.280 nan 0.000 0.592 72 G N 1.621 109.883 108.800 -0.897 0.000 2.782 72 G HA2 0.498 4.458 3.960 0.001 0.000 0.304 72 G HA3 0.498 4.458 3.960 0.001 0.000 0.304 72 G C -0.581 174.022 174.900 -0.494 0.000 1.315 72 G CA -0.507 44.289 45.100 -0.506 0.000 0.791 72 G HN 0.887 nan 8.290 nan 0.000 0.519 73 G N -0.719 107.948 108.800 -0.221 0.000 2.462 73 G HA2 0.595 4.556 3.960 0.001 0.000 0.319 73 G HA3 0.595 4.556 3.960 0.001 0.000 0.319 73 G C -0.898 173.955 174.900 -0.078 0.000 1.171 73 G CA -0.998 44.036 45.100 -0.109 0.000 0.920 73 G HN 0.343 nan 8.290 nan 0.000 0.499 74 P HA -0.147 nan 4.420 nan 0.000 0.218 74 P C 1.099 178.396 177.300 -0.005 0.000 1.146 74 P CA 1.251 64.354 63.100 0.005 0.000 0.813 74 P CB 0.333 32.063 31.700 0.051 0.000 0.778 75 K N -0.919 119.476 120.400 -0.008 0.000 2.418 75 K HA 0.031 4.352 4.320 0.001 0.000 0.195 75 K C 0.386 176.973 176.600 -0.023 0.000 1.035 75 K CA 0.181 56.463 56.287 -0.008 0.000 1.003 75 K CB -0.125 32.374 32.500 -0.002 0.000 0.793 75 K HN 0.235 nan 8.250 nan 0.000 0.494 76 D N 1.206 121.580 120.400 -0.043 0.000 2.339 76 D HA -0.025 4.616 4.640 0.001 0.000 0.245 76 D C 1.032 177.300 176.300 -0.054 0.000 1.115 76 D CA 0.073 54.040 54.000 -0.054 0.000 0.917 76 D CB 1.101 41.851 40.800 -0.083 0.000 1.192 76 D HN -0.085 nan 8.370 nan 0.000 0.428 77 E N 0.456 120.628 120.200 -0.047 0.000 2.122 77 E HA -0.119 4.231 4.350 0.001 0.000 0.190 77 E C -0.042 176.522 176.600 -0.059 0.000 0.977 77 E CA 0.458 56.833 56.400 -0.041 0.000 0.820 77 E CB 0.292 29.975 29.700 -0.028 0.000 0.770 77 E HN 0.365 nan 8.360 nan 0.000 0.462 78 E N 1.196 121.354 120.200 -0.070 0.000 1.996 78 E HA 0.148 4.498 4.350 0.001 0.000 0.280 78 E C -0.798 175.716 176.600 -0.143 0.000 1.092 78 E CA -0.178 56.168 56.400 -0.089 0.000 0.862 78 E CB -0.023 29.631 29.700 -0.078 0.000 1.066 78 E HN 0.108 nan 8.360 nan 0.000 0.396 79 R N 1.568 121.973 120.500 -0.158 0.000 2.712 79 R HA 0.434 4.774 4.340 0.001 0.000 0.272 79 R C -1.082 175.119 176.300 -0.166 0.000 1.032 79 R CA -0.842 55.115 56.100 -0.238 0.000 0.874 79 R CB 0.469 30.653 30.300 -0.193 0.000 1.256 79 R HN 0.361 nan 8.270 nan 0.000 0.468 80 H N -0.215 118.776 119.070 -0.131 0.000 2.562 80 H HA 0.168 4.724 4.556 0.000 0.000 0.352 80 H C 0.813 176.033 175.328 -0.179 0.000 1.125 80 H CA -0.617 55.349 56.048 -0.136 0.000 1.379 80 H CB 1.721 31.466 29.762 -0.028 0.000 1.464 80 H HN 0.287 nan 8.280 nan 0.000 0.563 81 V N 2.584 122.392 119.914 -0.177 0.000 2.392 81 V HA -0.206 3.914 4.120 0.001 0.000 0.249 81 V C 2.230 178.297 176.094 -0.044 0.000 1.059 81 V CA 2.336 64.489 62.300 -0.246 0.000 1.051 81 V CB -0.615 30.862 31.823 -0.578 0.000 0.658 81 V HN 1.065 nan 8.190 nan 0.000 0.455 82 G N -0.754 108.063 108.800 0.030 0.000 2.956 82 G HA2 -0.062 3.899 3.960 0.001 0.000 0.207 82 G HA3 -0.062 3.899 3.960 0.001 0.000 0.207 82 G C 0.136 175.077 174.900 0.067 0.000 1.162 82 G CA -0.122 45.036 45.100 0.096 0.000 0.796 82 G HN 0.441 nan 8.290 nan 0.000 0.527 83 D N 0.839 121.283 120.400 0.072 0.000 2.383 83 D HA 0.186 4.827 4.640 0.001 0.000 0.245 83 D C 1.082 177.457 176.300 0.125 0.000 1.263 83 D CA 0.019 54.081 54.000 0.104 0.000 0.936 83 D CB 1.195 41.958 40.800 -0.062 0.000 1.053 83 D HN 0.124 nan 8.370 nan 0.000 0.507 84 L N 1.385 122.727 121.223 0.198 0.000 2.700 84 L HA 0.230 4.571 4.340 0.001 0.000 0.234 84 L C 1.579 178.590 176.870 0.236 0.000 1.156 84 L CA -0.232 54.729 54.840 0.201 0.000 0.946 84 L CB -0.217 41.973 42.059 0.217 0.000 1.216 84 L HN 0.546 nan 8.230 nan 0.000 0.493 85 G N 1.069 110.007 108.800 0.229 0.000 2.514 85 G HA2 -0.262 3.698 3.960 0.001 0.000 0.265 85 G HA3 -0.262 3.698 3.960 0.001 0.000 0.265 85 G C -0.154 174.854 174.900 0.180 0.000 1.150 85 G CA -0.263 44.951 45.100 0.191 0.000 0.959 85 G HN 0.316 nan 8.290 nan 0.000 0.556 86 N N -0.213 118.562 118.700 0.126 0.000 2.312 86 N HA 0.652 5.392 4.740 0.001 0.000 0.296 86 N C -0.262 175.246 175.510 -0.003 0.000 1.193 86 N CA 0.247 53.346 53.050 0.083 0.000 0.773 86 N CB 2.415 40.938 38.487 0.059 0.000 1.435 86 N HN 1.271 nan 8.380 nan 0.000 0.484 87 V N -1.914 117.961 119.914 -0.065 0.000 2.864 87 V HA 0.723 4.843 4.120 0.001 0.000 0.314 87 V C -0.109 175.960 176.094 -0.042 0.000 1.073 87 V CA -0.541 61.656 62.300 -0.171 0.000 0.956 87 V CB 1.651 33.211 31.823 -0.438 0.000 1.023 87 V HN 0.561 nan 8.190 nan 0.000 0.435 88 T N 2.876 117.405 114.554 -0.043 0.000 2.779 88 T HA 0.765 5.116 4.350 0.001 0.000 0.280 88 T C 0.025 174.733 174.700 0.014 0.000 0.987 88 T CA 0.055 62.159 62.100 0.008 0.000 0.966 88 T CB 1.319 70.184 68.868 -0.005 0.000 0.933 88 T HN 1.324 nan 8.240 nan 0.000 0.442 89 A N 3.469 126.332 122.820 0.072 0.000 2.290 89 A HA 0.617 4.938 4.320 0.001 0.000 0.310 89 A C 0.345 177.949 177.584 0.034 0.000 1.202 89 A CA -0.901 51.163 52.037 0.045 0.000 0.837 89 A CB 0.193 19.241 19.000 0.081 0.000 1.139 89 A HN 0.883 nan 8.150 nan 0.000 0.509 90 D N 1.614 122.020 120.400 0.011 0.000 2.414 90 D HA 0.091 4.731 4.640 0.001 0.000 0.259 90 D C 1.127 177.435 176.300 0.013 0.000 1.269 90 D CA -0.079 53.926 54.000 0.009 0.000 1.028 90 D CB 0.390 41.190 40.800 -0.000 0.000 1.093 90 D HN 0.531 nan 8.370 nan 0.000 0.545 91 K N -1.079 119.327 120.400 0.009 0.000 2.280 91 K HA -0.134 4.186 4.320 0.001 0.000 0.202 91 K C 0.291 176.895 176.600 0.008 0.000 1.047 91 K CA 1.093 57.386 56.287 0.010 0.000 0.942 91 K CB -0.229 32.275 32.500 0.007 0.000 0.739 91 K HN 0.197 nan 8.250 nan 0.000 0.457 92 D N 0.653 121.055 120.400 0.003 0.000 2.349 92 D HA 0.042 4.683 4.640 0.001 0.000 0.224 92 D C 0.979 177.277 176.300 -0.003 0.000 1.029 92 D CA 1.023 55.023 54.000 -0.000 0.000 0.879 92 D CB 0.491 41.289 40.800 -0.003 0.000 0.906 92 D HN 0.539 nan 8.370 nan 0.000 0.528 93 G N -0.044 108.756 108.800 0.000 0.000 2.132 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.234 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.234 93 G C 0.134 175.019 174.900 -0.025 0.000 0.989 93 G CA 0.217 45.314 45.100 -0.006 0.000 0.676 93 G HN 0.275 nan 8.290 nan 0.000 0.522 94 V N 0.270 120.171 119.914 -0.021 0.000 2.495 94 V HA 0.838 4.959 4.120 0.001 0.000 0.298 94 V C 0.428 176.500 176.094 -0.038 0.000 1.031 94 V CA -0.322 61.957 62.300 -0.034 0.000 0.871 94 V CB 1.842 33.649 31.823 -0.026 0.000 0.988 94 V HN 1.209 nan 8.190 nan 0.000 0.432 95 A N 2.873 125.656 122.820 -0.062 0.000 2.273 95 A HA 0.598 4.918 4.320 0.001 0.000 0.315 95 A C -0.424 177.110 177.584 -0.084 0.000 1.256 95 A CA -0.572 51.419 52.037 -0.076 0.000 0.851 95 A CB 0.277 19.208 19.000 -0.115 0.000 1.172 95 A HN 0.776 nan 8.150 nan 0.000 0.508 96 D N 3.096 123.460 120.400 -0.060 0.000 2.468 96 D HA 0.250 4.890 4.640 0.001 0.000 0.218 96 D C 0.027 176.294 176.300 -0.055 0.000 1.155 96 D CA 0.239 54.214 54.000 -0.041 0.000 0.924 96 D CB 1.260 42.051 40.800 -0.016 0.000 1.029 96 D HN 0.235 nan 8.370 nan 0.000 0.515 97 V N 1.742 121.603 119.914 -0.088 0.000 2.637 97 V HA 0.203 4.324 4.120 0.001 0.000 0.296 97 V C 0.769 176.867 176.094 0.007 0.000 1.046 97 V CA 0.207 62.437 62.300 -0.116 0.000 1.066 97 V CB 1.311 32.988 31.823 -0.243 0.000 0.968 97 V HN 0.447 nan 8.190 nan 0.000 0.483 98 S N 5.603 121.310 115.700 0.012 0.000 2.536 98 S HA 0.633 5.103 4.470 0.001 0.000 0.246 98 S C -1.091 173.544 174.600 0.059 0.000 1.077 98 S CA -0.460 57.785 58.200 0.075 0.000 1.091 98 S CB 0.103 63.328 63.200 0.043 0.000 1.148 98 S HN 0.552 nan 8.310 nan 0.000 0.447 99 I N 2.613 123.243 120.570 0.100 0.000 2.828 99 I HA 0.566 4.736 4.170 0.001 0.000 0.302 99 I C -0.445 175.750 176.117 0.129 0.000 1.101 99 I CA -0.710 60.654 61.300 0.106 0.000 1.031 99 I CB 2.460 40.546 38.000 0.143 0.000 1.231 99 I HN 0.492 nan 8.210 nan 0.000 0.427 100 E N 2.825 123.091 120.200 0.110 0.000 2.256 100 E HA 0.438 4.789 4.350 0.001 0.000 0.268 100 E C -1.963 174.703 176.600 0.109 0.000 0.877 100 E CA -0.535 55.932 56.400 0.111 0.000 0.757 100 E CB 2.475 32.221 29.700 0.076 0.000 1.183 100 E HN 0.582 nan 8.360 nan 0.000 0.418 101 D N 1.087 121.562 120.400 0.126 0.000 2.857 101 D HA 0.295 4.935 4.640 0.001 0.000 0.227 101 D C -0.670 175.694 176.300 0.106 0.000 1.192 101 D CA -0.389 53.678 54.000 0.112 0.000 0.857 101 D CB 1.866 42.744 40.800 0.130 0.000 1.645 101 D HN 0.197 nan 8.370 nan 0.000 0.482 102 S N 1.257 117.008 115.700 0.084 0.000 2.554 102 S HA 0.116 4.586 4.470 0.001 0.000 0.226 102 S C 1.139 175.791 174.600 0.087 0.000 0.980 102 S CA -0.285 57.964 58.200 0.082 0.000 0.939 102 S CB 0.636 63.874 63.200 0.064 0.000 0.832 102 S HN 0.391 nan 8.310 nan 0.000 0.486 103 V N 1.928 121.890 119.914 0.079 0.000 2.672 103 V HA 0.237 4.357 4.120 0.001 0.000 0.242 103 V C 0.983 177.129 176.094 0.087 0.000 1.059 103 V CA 0.367 62.705 62.300 0.064 0.000 1.081 103 V CB -0.220 31.602 31.823 -0.001 0.000 0.752 103 V HN 0.546 nan 8.190 nan 0.000 0.472 104 I N -1.253 119.375 120.570 0.097 0.000 2.945 104 I HA 0.554 4.725 4.170 0.001 0.000 0.292 104 I C 0.098 176.301 176.117 0.144 0.000 1.093 104 I CA 0.412 61.789 61.300 0.128 0.000 1.336 104 I CB 1.048 39.123 38.000 0.126 0.000 1.435 104 I HN 0.104 nan 8.210 nan 0.000 0.593 105 S N 2.575 118.359 115.700 0.140 0.000 2.607 105 S HA 0.550 5.021 4.470 0.001 0.000 0.273 105 S C -0.112 174.516 174.600 0.046 0.000 1.148 105 S CA -0.870 57.395 58.200 0.108 0.000 0.833 105 S CB 1.680 64.956 63.200 0.125 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.361 123.602 121.223 0.030 0.000 2.700 106 L HA 0.371 4.711 4.340 0.001 0.000 0.234 106 L C 0.176 177.042 176.870 -0.006 0.000 1.156 106 L CA -0.048 54.783 54.840 -0.016 0.000 0.946 106 L CB -0.039 42.021 42.059 0.002 0.000 1.216 106 L HN 0.688 nan 8.230 nan 0.000 0.493 107 S N -1.757 113.953 115.700 0.017 0.000 2.567 107 S HA 0.789 5.259 4.470 0.001 0.000 0.270 107 S C -0.204 174.410 174.600 0.024 0.000 1.152 107 S CA -0.156 58.051 58.200 0.013 0.000 0.835 107 S CB 2.154 65.361 63.200 0.012 0.000 1.115 107 S HN 0.342 nan 8.310 nan 0.000 0.459 108 G N 1.591 110.400 108.800 0.014 0.000 2.681 108 G HA2 -0.116 3.845 3.960 0.001 0.000 0.220 108 G HA3 -0.116 3.845 3.960 0.001 0.000 0.220 108 G C -0.164 174.758 174.900 0.036 0.000 1.353 108 G CA 0.407 45.510 45.100 0.005 0.000 0.872 108 G HN 0.791 nan 8.290 nan 0.000 0.557 109 D N -0.323 120.080 120.400 0.004 0.000 2.218 109 D HA -0.017 4.624 4.640 0.001 0.000 0.204 109 D C 1.745 178.224 176.300 0.297 0.000 0.976 109 D CA 1.590 55.638 54.000 0.079 0.000 0.853 109 D CB -0.180 40.605 40.800 -0.025 0.000 0.939 109 D HN 0.639 nan 8.370 nan 0.000 0.481 110 H N -0.968 118.188 119.070 0.144 0.000 2.520 110 H HA 0.216 4.772 4.556 0.001 0.000 0.284 110 H C 0.469 175.959 175.328 0.269 0.000 1.037 110 H CA -0.511 55.673 56.048 0.226 0.000 1.168 110 H CB 0.564 30.386 29.762 0.100 0.000 1.497 110 H HN -0.116 nan 8.280 nan 0.000 0.547 111 S N 1.560 117.407 115.700 0.246 0.000 2.552 111 S HA 0.002 4.472 4.470 0.001 0.000 0.289 111 S C 1.377 175.935 174.600 -0.071 0.000 1.304 111 S CA -0.458 57.783 58.200 0.069 0.000 1.063 111 S CB 0.232 63.434 63.200 0.004 0.000 0.848 111 S HN 0.533 nan 8.310 nan 0.000 0.499 112 I N 2.883 123.361 120.570 -0.154 0.000 3.956 112 I HA 0.376 4.546 4.170 0.001 0.000 0.333 112 I C -0.203 175.717 176.117 -0.329 0.000 1.302 112 I CA -0.566 60.546 61.300 -0.314 0.000 1.122 112 I CB 0.013 37.842 38.000 -0.284 0.000 1.013 112 I HN 0.360 nan 8.210 nan 0.000 0.405 113 I N 3.739 124.161 120.570 -0.247 0.000 2.668 113 I HA 0.134 4.304 4.170 0.001 0.000 0.285 113 I C 1.527 177.537 176.117 -0.179 0.000 1.168 113 I CA 1.239 62.418 61.300 -0.201 0.000 1.424 113 I CB -0.184 37.738 38.000 -0.130 0.000 1.377 113 I HN 0.607 nan 8.210 nan 0.000 0.560 114 G N 6.142 114.851 108.800 -0.153 0.000 2.176 114 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 114 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 114 G C 0.605 175.430 174.900 -0.125 0.000 0.979 114 G CA -0.150 44.882 45.100 -0.113 0.000 0.641 114 G HN 0.587 nan 8.290 nan 0.000 0.530 115 R N -0.609 119.777 120.500 -0.190 0.000 2.867 115 R HA 0.721 5.061 4.340 0.001 0.000 0.227 115 R C -0.503 175.722 176.300 -0.125 0.000 1.372 115 R CA -0.278 55.706 56.100 -0.194 0.000 1.083 115 R CB 0.637 30.715 30.300 -0.371 0.000 1.596 115 R HN 0.124 nan 8.270 nan 0.000 0.522 116 T N 1.557 116.063 114.554 -0.081 0.000 2.807 116 T HA 0.315 4.665 4.350 0.001 0.000 0.279 116 T C -0.984 173.696 174.700 -0.034 0.000 0.993 116 T CA -0.621 61.451 62.100 -0.046 0.000 0.970 116 T CB 1.280 70.135 68.868 -0.022 0.000 0.950 116 T HN 0.152 nan 8.240 nan 0.000 0.441 117 L N 4.934 126.127 121.223 -0.050 0.000 2.292 117 L HA 0.704 5.045 4.340 0.001 0.000 0.284 117 L C -0.963 175.851 176.870 -0.093 0.000 1.065 117 L CA -0.140 54.654 54.840 -0.076 0.000 0.806 117 L CB 0.782 42.825 42.059 -0.026 0.000 1.175 117 L HN 0.445 nan 8.230 nan 0.000 0.431 118 V N 5.515 125.363 119.914 -0.111 0.000 2.656 118 V HA 0.535 4.655 4.120 0.001 0.000 0.307 118 V C -0.725 175.335 176.094 -0.056 0.000 1.051 118 V CA -0.796 61.414 62.300 -0.150 0.000 0.893 118 V CB 2.016 33.632 31.823 -0.346 0.000 0.999 118 V HN 0.553 nan 8.190 nan 0.000 0.426 119 V N 4.453 124.340 119.914 -0.045 0.000 2.495 119 V HA 0.585 4.705 4.120 0.001 0.000 0.298 119 V C -0.424 175.640 176.094 -0.051 0.000 1.031 119 V CA -0.236 62.126 62.300 0.103 0.000 0.871 119 V CB 1.441 33.340 31.823 0.127 0.000 0.988 119 V HN 0.920 nan 8.190 nan 0.000 0.432 120 H N 3.541 122.704 119.070 0.154 0.000 2.508 120 H HA 0.303 4.860 4.556 0.001 0.000 0.344 120 H C 0.655 176.145 175.328 0.269 0.000 1.192 120 H CA 0.029 56.188 56.048 0.185 0.000 1.290 120 H CB 1.979 31.869 29.762 0.213 0.000 1.571 120 H HN 0.830 nan 8.280 nan 0.000 0.555 121 E N 1.196 121.606 120.200 0.348 0.000 2.051 121 E HA -0.094 4.256 4.350 0.001 0.000 0.192 121 E C -0.220 176.529 176.600 0.248 0.000 0.991 121 E CA 1.172 57.743 56.400 0.285 0.000 0.799 121 E CB 0.379 30.189 29.700 0.183 0.000 0.748 121 E HN 0.424 nan 8.360 nan 0.000 0.449 122 K N -0.629 119.876 120.400 0.175 0.000 2.316 122 K HA 0.559 4.880 4.320 0.001 0.000 0.234 122 K C -0.749 175.858 176.600 0.011 0.000 1.054 122 K CA -0.619 55.686 56.287 0.029 0.000 0.879 122 K CB 1.569 34.091 32.500 0.037 0.000 1.252 122 K HN 0.035 nan 8.250 nan 0.000 0.471 123 A N 0.997 123.791 122.820 -0.042 0.000 2.351 123 A HA 0.079 4.400 4.320 0.001 0.000 0.257 123 A C -0.488 177.126 177.584 0.050 0.000 1.087 123 A CA -0.059 51.973 52.037 -0.009 0.000 0.798 123 A CB 0.219 19.202 19.000 -0.029 0.000 1.033 123 A HN 0.663 nan 8.150 nan 0.000 0.488 124 D N 0.787 121.247 120.400 0.101 0.000 2.249 124 D HA 0.199 4.840 4.640 0.001 0.000 0.246 124 D C 0.041 176.425 176.300 0.138 0.000 1.114 124 D CA -0.334 53.768 54.000 0.170 0.000 0.854 124 D CB 1.144 42.141 40.800 0.328 0.000 1.132 124 D HN 0.495 nan 8.370 nan 0.000 0.461 125 D N 3.874 124.343 120.400 0.116 0.000 2.324 125 D HA -0.043 4.597 4.640 0.001 0.000 0.235 125 D C 1.107 177.466 176.300 0.099 0.000 1.095 125 D CA -0.159 53.892 54.000 0.083 0.000 0.871 125 D CB -0.633 40.197 40.800 0.050 0.000 0.906 125 D HN 0.561 nan 8.370 nan 0.000 0.522 126 L N -1.218 120.102 121.223 0.161 0.000 4.001 126 L HA -0.244 4.097 4.340 0.001 0.000 0.413 126 L C 1.307 178.201 176.870 0.041 0.000 1.185 126 L CA 0.256 55.147 54.840 0.085 0.000 0.963 126 L CB -2.254 39.823 42.059 0.031 0.000 1.976 126 L HN 0.435 nan 8.230 nan 0.000 0.939 127 G N -0.380 108.518 108.800 0.164 0.000 2.148 127 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 127 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 127 G C 0.523 175.443 174.900 0.033 0.000 0.981 127 G CA 0.669 45.831 45.100 0.104 0.000 0.670 127 G HN 0.549 nan 8.290 nan 0.000 0.528 128 K N 0.031 120.449 120.400 0.031 0.000 2.514 128 K HA 0.381 4.701 4.320 0.001 0.000 0.207 128 K C 2.029 178.637 176.600 0.013 0.000 1.035 128 K CA 0.266 56.561 56.287 0.013 0.000 1.113 128 K CB 0.663 33.168 32.500 0.009 0.000 0.846 128 K HN 0.249 nan 8.250 nan 0.000 0.491 129 G N 0.373 109.183 108.800 0.017 0.000 2.623 129 G HA2 0.028 3.989 3.960 0.001 0.000 0.214 129 G HA3 0.028 3.989 3.960 0.001 0.000 0.214 129 G C 1.078 175.980 174.900 0.003 0.000 1.138 129 G CA 0.490 45.596 45.100 0.010 0.000 0.794 129 G HN 0.417 nan 8.290 nan 0.000 0.535 130 G N -0.000 108.800 108.800 0.001 0.000 2.179 130 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 130 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 130 G C 0.237 175.134 174.900 -0.004 0.000 0.977 130 G CA 0.576 45.675 45.100 -0.002 0.000 0.641 130 G HN 1.052 nan 8.290 nan 0.000 0.533 131 N N -0.461 118.235 118.700 -0.006 0.000 2.381 131 N HA 0.576 5.316 4.740 0.001 0.000 0.294 131 N C 0.638 176.140 175.510 -0.013 0.000 1.216 131 N CA -0.390 52.655 53.050 -0.009 0.000 0.803 131 N CB 1.180 39.662 38.487 -0.009 0.000 1.372 131 N HN 0.038 nan 8.380 nan 0.000 0.500 132 E N 0.142 120.333 120.200 -0.014 0.000 2.058 132 E HA -0.270 4.081 4.350 0.001 0.000 0.194 132 E C 1.167 177.749 176.600 -0.031 0.000 0.997 132 E CA 1.618 58.007 56.400 -0.018 0.000 0.801 132 E CB -0.046 29.644 29.700 -0.016 0.000 0.746 132 E HN 0.738 nan 8.360 nan 0.000 0.450 133 E N -0.184 119.994 120.200 -0.036 0.000 2.160 133 E HA -0.193 4.157 4.350 0.001 0.000 0.195 133 E C 1.923 178.473 176.600 -0.083 0.000 0.991 133 E CA 1.349 57.714 56.400 -0.059 0.000 0.810 133 E CB -0.531 29.140 29.700 -0.047 0.000 0.742 133 E HN 0.193 nan 8.360 nan 0.000 0.466 134 S N -1.004 114.666 115.700 -0.050 0.000 2.368 134 S HA -0.164 4.306 4.470 0.001 0.000 0.225 134 S C 1.936 176.526 174.600 -0.016 0.000 1.030 134 S CA 1.992 60.172 58.200 -0.033 0.000 0.999 134 S CB -0.722 62.479 63.200 0.001 0.000 0.844 134 S HN 0.589 nan 8.310 nan 0.000 0.459 135 T N -1.756 112.789 114.554 -0.016 0.000 3.160 135 T HA 0.234 4.585 4.350 0.001 0.000 0.257 135 T C 1.321 176.019 174.700 -0.003 0.000 1.147 135 T CA 0.421 62.522 62.100 0.001 0.000 1.064 135 T CB -0.056 68.806 68.868 -0.010 0.000 0.949 135 T HN 0.426 nan 8.240 nan 0.000 0.526 136 K N 0.648 121.001 120.400 -0.078 0.000 2.312 136 K HA 0.129 4.449 4.320 0.001 0.000 0.206 136 K C 2.131 178.494 176.600 -0.395 0.000 1.121 136 K CA 1.033 57.251 56.287 -0.115 0.000 0.923 136 K CB 0.541 32.968 32.500 -0.122 0.000 1.162 136 K HN 0.424 nan 8.250 nan 0.000 0.478 137 T N -3.485 110.754 114.554 -0.524 0.000 3.016 137 T HA 0.233 4.583 4.350 0.001 0.000 0.271 137 T C 1.208 175.451 174.700 -0.762 0.000 0.968 137 T CA 0.454 62.110 62.100 -0.741 0.000 0.891 137 T CB 1.101 69.737 68.868 -0.386 0.000 1.149 137 T HN 0.307 nan 8.240 nan 0.000 0.524 138 G N 2.615 111.058 108.800 -0.595 0.000 2.148 138 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 138 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 138 G C 0.384 175.235 174.900 -0.082 0.000 0.981 138 G CA 0.079 45.053 45.100 -0.210 0.000 0.670 138 G HN 0.655 nan 8.290 nan 0.000 0.528 139 N N -2.104 116.529 118.700 -0.112 0.000 2.725 139 N HA -0.263 4.478 4.740 0.001 0.000 0.249 139 N C 1.401 176.898 175.510 -0.021 0.000 1.103 139 N CA 1.450 54.471 53.050 -0.049 0.000 0.707 139 N CB -1.353 37.123 38.487 -0.019 0.000 1.043 139 N HN 1.571 nan 8.380 nan 0.000 0.553 140 A N -0.068 122.719 122.820 -0.055 0.000 2.209 140 A HA 0.402 4.723 4.320 0.001 0.000 0.212 140 A C 1.583 179.220 177.584 0.089 0.000 1.158 140 A CA 1.682 53.703 52.037 -0.027 0.000 0.742 140 A CB -0.241 18.627 19.000 -0.220 0.000 0.790 140 A HN 1.205 nan 8.150 nan 0.000 0.472 141 G N -0.403 108.454 108.800 0.095 0.000 2.598 141 G HA2 -0.107 3.853 3.960 0.001 0.000 0.244 141 G HA3 -0.107 3.853 3.960 0.001 0.000 0.244 141 G C 0.381 175.454 174.900 0.288 0.000 1.302 141 G CA 0.340 45.535 45.100 0.159 0.000 0.903 141 G HN 1.785 nan 8.290 nan 0.000 0.575 142 S N -0.312 115.514 115.700 0.211 0.000 2.580 142 S HA 0.465 4.935 4.470 0.001 0.000 0.266 142 S C 0.535 175.225 174.600 0.150 0.000 1.354 142 S CA 0.575 58.878 58.200 0.172 0.000 1.008 142 S CB 0.724 63.981 63.200 0.095 0.000 0.898 142 S HN 0.824 nan 8.310 nan 0.000 0.555 143 R N 1.678 122.181 120.500 0.005 0.000 2.205 143 R HA 0.324 4.664 4.340 0.001 0.000 0.342 143 R C 0.600 176.837 176.300 -0.104 0.000 1.058 143 R CA -0.326 55.660 56.100 -0.189 0.000 0.904 143 R CB 0.296 30.471 30.300 -0.210 0.000 1.089 143 R HN 0.642 nan 8.270 nan 0.000 0.471 144 L N 1.353 122.521 121.223 -0.092 0.000 2.131 144 L HA 0.122 4.462 4.340 0.001 0.000 0.206 144 L C 0.896 177.726 176.870 -0.066 0.000 1.087 144 L CA 0.760 55.569 54.840 -0.052 0.000 0.767 144 L CB -0.059 41.977 42.059 -0.038 0.000 0.917 144 L HN 0.621 nan 8.230 nan 0.000 0.441 145 A N -1.130 121.637 122.820 -0.089 0.000 2.604 145 A HA 0.606 4.926 4.320 0.001 0.000 0.295 145 A C -1.149 176.383 177.584 -0.086 0.000 1.067 145 A CA -0.551 51.443 52.037 -0.071 0.000 0.683 145 A CB 1.241 20.210 19.000 -0.051 0.000 1.281 145 A HN 0.245 nan 8.150 nan 0.000 0.407 146 c N -0.957 117.601 118.600 -0.070 0.000 3.321 146 c HA 1.054 5.625 4.570 0.001 0.000 0.329 146 c C 0.035 174.099 174.090 -0.044 0.000 1.394 146 c CA -0.130 56.154 56.329 -0.075 0.000 1.291 146 c CB 1.215 43.655 42.510 -0.117 0.000 1.606 146 c HN 2.484 nan 8.230 nan 0.000 0.463 147 G N 0.063 108.842 108.800 -0.036 0.000 2.702 147 G HA2 0.594 4.554 3.960 0.001 0.000 0.296 147 G HA3 0.594 4.554 3.960 0.001 0.000 0.296 147 G C -1.491 173.395 174.900 -0.023 0.000 1.463 147 G CA -0.466 44.621 45.100 -0.021 0.000 0.890 147 G HN 1.253 nan 8.290 nan 0.000 0.534 148 V N 1.951 121.850 119.914 -0.025 0.000 2.637 148 V HA 0.218 4.338 4.120 0.001 0.000 0.296 148 V C 0.670 176.737 176.094 -0.044 0.000 1.046 148 V CA -0.108 62.170 62.300 -0.037 0.000 1.066 148 V CB 1.128 32.932 31.823 -0.032 0.000 0.968 148 V HN 0.540 nan 8.190 nan 0.000 0.483 149 I N 4.591 125.110 120.570 -0.085 0.000 2.363 149 I HA 0.424 4.595 4.170 0.001 0.000 0.292 149 I C 0.962 177.011 176.117 -0.113 0.000 1.075 149 I CA 0.553 61.780 61.300 -0.123 0.000 1.333 149 I CB 0.553 38.380 38.000 -0.288 0.000 1.415 149 I HN 0.741 nan 8.210 nan 0.000 0.502 150 G N 6.435 115.196 108.800 -0.065 0.000 2.489 150 G HA2 0.678 4.638 3.960 0.001 0.000 0.327 150 G HA3 0.678 4.638 3.960 0.001 0.000 0.327 150 G C -0.415 174.460 174.900 -0.041 0.000 1.189 150 G CA -0.856 44.213 45.100 -0.052 0.000 0.962 150 G HN 0.458 nan 8.290 nan 0.000 0.486 151 I N 1.098 121.648 120.570 -0.033 0.000 2.618 151 I HA 0.332 4.502 4.170 0.001 0.000 0.284 151 I C 0.876 176.993 176.117 0.001 0.000 1.146 151 I CA 0.139 61.429 61.300 -0.017 0.000 1.425 151 I CB 1.039 39.030 38.000 -0.015 0.000 1.383 151 I HN 0.482 nan 8.210 nan 0.000 0.562 152 A N 6.371 129.200 122.820 0.016 0.000 2.354 152 A HA 0.485 4.806 4.320 0.001 0.000 0.321 152 A C -0.356 177.247 177.584 0.032 0.000 1.125 152 A CA -0.586 51.465 52.037 0.024 0.000 0.799 152 A CB 1.442 20.460 19.000 0.031 0.000 1.293 152 A HN 0.729 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481