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_E 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 0.031 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 T N -0.722 113.857 114.554 0.043 0.000 3.304 2 T HA 0.325 4.675 4.350 0.000 0.000 0.269 2 T C 0.213 174.970 174.700 0.095 0.000 0.895 2 T CA 1.006 63.145 62.100 0.066 0.000 0.948 2 T CB 0.103 69.006 68.868 0.059 0.000 1.242 2 T HN 0.478 nan 8.240 nan 0.000 0.522 3 K N 0.823 121.273 120.400 0.083 0.000 2.426 3 K HA 0.840 5.160 4.320 0.000 0.000 0.251 3 K C -1.369 175.276 176.600 0.074 0.000 0.941 3 K CA -0.757 55.595 56.287 0.109 0.000 0.808 3 K CB 2.411 34.976 32.500 0.108 0.000 1.265 3 K HN 0.258 nan 8.250 nan 0.000 0.432 4 A N 1.139 124.024 122.820 0.110 0.000 2.593 4 A HA 0.853 5.173 4.320 0.000 0.000 0.290 4 A C -1.729 175.962 177.584 0.178 0.000 1.126 4 A CA -0.725 51.353 52.037 0.069 0.000 0.695 4 A CB 2.026 20.970 19.000 -0.095 0.000 1.290 4 A HN 0.411 nan 8.150 nan 0.000 0.414 5 V N -0.945 119.049 119.914 0.135 0.000 3.120 5 V HA 0.849 4.969 4.120 0.000 0.000 0.303 5 V C -1.149 175.026 176.094 0.135 0.000 1.238 5 V CA 0.246 62.631 62.300 0.141 0.000 1.008 5 V CB 2.050 33.882 31.823 0.015 0.000 1.064 5 V HN 2.289 nan 8.190 nan 0.000 0.434 6 A N 4.422 127.332 122.820 0.150 0.000 2.381 6 A HA 0.814 5.134 4.320 0.000 0.000 0.299 6 A C -1.417 176.191 177.584 0.039 0.000 1.049 6 A CA -0.468 51.630 52.037 0.103 0.000 0.715 6 A CB 1.936 21.050 19.000 0.190 0.000 1.222 6 A HN 1.117 nan 8.150 nan 0.000 0.428 7 V N 3.951 123.872 119.914 0.012 0.000 2.350 7 V HA 0.310 4.430 4.120 0.000 0.000 0.276 7 V C -0.117 175.974 176.094 -0.005 0.000 1.028 7 V CA -0.186 62.111 62.300 -0.005 0.000 0.860 7 V CB 0.884 32.700 31.823 -0.012 0.000 0.990 7 V HN 0.733 nan 8.190 nan 0.000 0.453 8 L N 6.150 127.370 121.223 -0.006 0.000 2.290 8 L HA 0.590 4.930 4.340 0.000 0.000 0.284 8 L C 0.094 176.951 176.870 -0.022 0.000 1.078 8 L CA -0.143 54.691 54.840 -0.011 0.000 0.815 8 L CB 0.672 42.733 42.059 0.003 0.000 1.162 8 L HN 0.581 nan 8.230 nan 0.000 0.435 9 K N 1.752 122.135 120.400 -0.028 0.000 2.532 9 K HA 0.806 5.126 4.320 0.000 0.000 0.265 9 K C -0.420 176.159 176.600 -0.036 0.000 0.948 9 K CA -0.770 55.499 56.287 -0.029 0.000 0.842 9 K CB 2.660 35.146 32.500 -0.024 0.000 1.392 9 K HN 0.708 nan 8.250 nan 0.000 0.436 10 G N -0.144 108.636 108.800 -0.033 0.000 2.815 10 G HA2 0.165 4.125 3.960 0.000 0.000 0.305 10 G HA3 0.165 4.125 3.960 0.000 0.000 0.305 10 G C -0.811 174.074 174.900 -0.025 0.000 1.277 10 G CA -0.432 44.647 45.100 -0.034 0.000 0.795 10 G HN 0.507 nan 8.290 nan 0.000 0.528 11 D N -0.132 120.255 120.400 -0.022 0.000 2.349 11 D HA 0.175 4.815 4.640 0.000 0.000 0.215 11 D C 1.362 177.654 176.300 -0.013 0.000 1.016 11 D CA 0.844 54.835 54.000 -0.015 0.000 0.870 11 D CB 0.856 41.649 40.800 -0.011 0.000 0.917 11 D HN 0.414 nan 8.370 nan 0.000 0.524 12 G N 1.166 109.956 108.800 -0.016 0.000 2.857 12 G HA2 0.314 4.274 3.960 0.000 0.000 0.217 12 G HA3 0.314 4.274 3.960 0.000 0.000 0.217 12 G C -1.666 173.223 174.900 -0.018 0.000 1.357 12 G CA -0.543 44.549 45.100 -0.014 0.000 1.033 12 G HN -0.117 nan 8.290 nan 0.000 0.571 13 P HA 0.138 nan 4.420 nan 0.000 0.249 13 P C 0.102 177.383 177.300 -0.032 0.000 1.229 13 P CA -0.005 63.082 63.100 -0.022 0.000 0.788 13 P CB 0.316 32.006 31.700 -0.017 0.000 1.072 14 V N 2.948 122.838 119.914 -0.041 0.000 2.479 14 V HA 0.106 4.226 4.120 0.000 0.000 0.281 14 V C 0.542 176.608 176.094 -0.046 0.000 1.031 14 V CA 0.418 62.684 62.300 -0.057 0.000 1.038 14 V CB -0.074 31.703 31.823 -0.077 0.000 0.981 14 V HN 0.338 nan 8.190 nan 0.000 0.478 15 Q N 4.076 123.849 119.800 -0.044 0.000 2.435 15 Q HA 0.844 5.184 4.340 0.000 0.000 0.282 15 Q C -0.568 175.411 176.000 -0.035 0.000 1.020 15 Q CA -0.833 54.949 55.803 -0.035 0.000 0.820 15 Q CB 2.705 31.426 28.738 -0.028 0.000 1.436 15 Q HN 0.785 nan 8.270 nan 0.000 0.395 16 G N 0.632 109.415 108.800 -0.029 0.000 2.451 16 G HA2 0.528 4.488 3.960 0.000 0.000 0.292 16 G HA3 0.528 4.488 3.960 0.000 0.000 0.292 16 G C -1.822 173.058 174.900 -0.033 0.000 1.427 16 G CA -0.872 44.208 45.100 -0.033 0.000 0.792 16 G HN 0.563 nan 8.290 nan 0.000 0.498 17 I N 0.928 121.467 120.570 -0.052 0.000 2.447 17 I HA 0.415 4.585 4.170 0.000 0.000 0.287 17 I C -0.860 175.178 176.117 -0.133 0.000 1.023 17 I CA -0.813 60.443 61.300 -0.073 0.000 1.083 17 I CB 1.924 39.878 38.000 -0.076 0.000 1.245 17 I HN 0.150 nan 8.210 nan 0.000 0.434 18 I N 5.776 126.259 120.570 -0.145 0.000 2.406 18 I HA 0.364 4.534 4.170 0.000 0.000 0.290 18 I C -0.295 175.549 176.117 -0.456 0.000 0.999 18 I CA -0.615 60.510 61.300 -0.293 0.000 1.124 18 I CB 1.534 39.427 38.000 -0.178 0.000 1.289 18 I HN 0.532 nan 8.210 nan 0.000 0.441 19 N N 6.141 124.354 118.700 -0.813 0.000 2.487 19 N HA 0.577 5.317 4.740 0.000 0.000 0.292 19 N C -1.146 173.781 175.510 -0.973 0.000 1.108 19 N CA -0.209 52.280 53.050 -0.935 0.000 0.956 19 N CB 2.047 39.549 38.487 -1.641 0.000 1.176 19 N HN 0.255 nan 8.380 nan 0.000 0.484 20 F N 0.035 119.780 119.950 -0.342 0.000 2.551 20 F HA 0.369 4.896 4.527 0.000 0.000 0.316 20 F C 0.359 176.212 175.800 0.087 0.000 1.089 20 F CA -0.767 57.201 58.000 -0.053 0.000 0.915 20 F CB 2.278 41.269 39.000 -0.015 0.000 1.186 20 F HN 0.327 nan 8.300 nan 0.000 0.456 21 E N 2.340 122.802 120.200 0.437 0.000 2.304 21 E HA 0.267 4.617 4.350 0.000 0.000 0.277 21 E C -1.792 174.961 176.600 0.256 0.000 0.898 21 E CA -0.687 55.927 56.400 0.358 0.000 0.764 21 E CB 1.966 31.945 29.700 0.466 0.000 1.216 21 E HN 0.709 nan 8.360 nan 0.000 0.419 22 Q N 4.932 124.838 119.800 0.178 0.000 2.394 22 Q HA 0.216 4.556 4.340 0.000 0.000 0.261 22 Q C 0.244 176.301 176.000 0.094 0.000 1.023 22 Q CA -0.322 55.559 55.803 0.129 0.000 0.720 22 Q CB 1.250 30.055 28.738 0.111 0.000 1.241 22 Q HN 0.644 nan 8.270 nan 0.000 0.483 23 K N 2.188 122.635 120.400 0.079 0.000 2.063 23 K HA -0.084 4.236 4.320 0.000 0.000 0.208 23 K C -0.204 176.424 176.600 0.047 0.000 1.048 23 K CA 1.314 57.635 56.287 0.057 0.000 0.928 23 K CB 0.469 32.995 32.500 0.042 0.000 0.713 23 K HN 0.488 nan 8.250 nan 0.000 0.442 24 E N -0.522 119.705 120.200 0.045 0.000 2.266 24 E HA 0.052 4.402 4.350 0.000 0.000 0.268 24 E C 0.385 177.008 176.600 0.040 0.000 0.879 24 E CA -0.106 56.316 56.400 0.037 0.000 0.762 24 E CB 1.956 31.674 29.700 0.030 0.000 1.199 24 E HN 0.197 nan 8.360 nan 0.000 0.422 25 S N 1.608 117.327 115.700 0.033 0.000 2.440 25 S HA -0.195 4.275 4.470 0.000 0.000 0.238 25 S C 0.953 175.572 174.600 0.032 0.000 1.010 25 S CA 1.350 59.569 58.200 0.032 0.000 0.972 25 S CB -0.232 62.982 63.200 0.023 0.000 0.774 25 S HN 0.555 nan 8.310 nan 0.000 0.501 26 N N 1.393 120.110 118.700 0.029 0.000 2.214 26 N HA 0.261 5.001 4.740 0.000 0.000 0.214 26 N C 0.398 175.927 175.510 0.033 0.000 1.132 26 N CA 0.214 53.280 53.050 0.028 0.000 0.856 26 N CB 0.000 38.499 38.487 0.020 0.000 1.020 26 N HN 0.420 nan 8.380 nan 0.000 0.509 27 G N 0.885 109.709 108.800 0.040 0.000 2.705 27 G HA2 0.557 4.517 3.960 0.000 0.000 0.299 27 G HA3 0.557 4.517 3.960 0.000 0.000 0.299 27 G C -2.788 172.147 174.900 0.058 0.000 1.315 27 G CA -1.398 43.729 45.100 0.044 0.000 1.045 27 G HN 0.053 nan 8.290 nan 0.000 0.517 28 P HA 0.316 nan 4.420 nan 0.000 0.274 28 P C -0.724 176.639 177.300 0.105 0.000 1.246 28 P CA -0.289 62.858 63.100 0.079 0.000 0.795 28 P CB 1.638 33.378 31.700 0.068 0.000 1.006 29 V N 2.378 122.373 119.914 0.135 0.000 2.398 29 V HA 0.261 4.381 4.120 0.000 0.000 0.286 29 V C 0.655 176.876 176.094 0.212 0.000 1.026 29 V CA -0.538 61.875 62.300 0.189 0.000 0.868 29 V CB 1.035 32.996 31.823 0.230 0.000 0.982 29 V HN 0.443 nan 8.190 nan 0.000 0.443 30 K N 3.425 123.969 120.400 0.241 0.000 2.201 30 K HA 0.669 4.989 4.320 0.000 0.000 0.278 30 K C -1.080 175.742 176.600 0.370 0.000 1.027 30 K CA -0.480 55.964 56.287 0.260 0.000 0.909 30 K CB 1.900 34.517 32.500 0.195 0.000 1.062 30 K HN 0.458 nan 8.250 nan 0.000 0.465 31 V N 3.989 124.068 119.914 0.276 0.000 2.444 31 V HA 0.513 4.633 4.120 0.000 0.000 0.294 31 V C -1.043 175.166 176.094 0.191 0.000 1.022 31 V CA -0.814 61.516 62.300 0.049 0.000 0.850 31 V CB 0.496 32.299 31.823 -0.033 0.000 0.992 31 V HN 0.940 nan 8.190 nan 0.000 0.426 32 W N 3.630 124.818 121.300 -0.186 0.000 3.137 32 W HA 0.937 5.597 4.660 0.000 0.000 0.324 32 W C -0.161 176.283 176.519 -0.124 0.000 1.253 32 W CA -0.077 57.193 57.345 -0.126 0.000 1.183 32 W CB 1.317 30.730 29.460 -0.079 0.000 1.424 32 W HN 0.993 nan 8.180 nan 0.000 0.566 33 G N 0.430 109.201 108.800 -0.049 0.000 2.367 33 G HA2 0.446 4.406 3.960 0.000 0.000 0.272 33 G HA3 0.446 4.406 3.960 0.000 0.000 0.272 33 G C -1.620 173.251 174.900 -0.049 0.000 1.271 33 G CA -0.218 44.800 45.100 -0.136 0.000 0.893 33 G HN 1.191 nan 8.290 nan 0.000 0.485 34 S N -0.932 114.728 115.700 -0.067 0.000 2.540 34 S HA 0.775 5.245 4.470 0.000 0.000 0.275 34 S C -1.172 173.391 174.600 -0.062 0.000 1.123 34 S CA -0.667 57.501 58.200 -0.053 0.000 0.907 34 S CB 1.087 64.272 63.200 -0.026 0.000 1.081 34 S HN 0.736 nan 8.310 nan 0.000 0.476 35 I N 4.598 125.125 120.570 -0.071 0.000 2.498 35 I HA 0.483 4.653 4.170 0.000 0.000 0.290 35 I C -0.222 175.854 176.117 -0.069 0.000 1.032 35 I CA -0.756 60.501 61.300 -0.071 0.000 1.073 35 I CB 2.100 40.046 38.000 -0.091 0.000 1.251 35 I HN 0.663 nan 8.210 nan 0.000 0.426 36 K N 3.129 123.493 120.400 -0.059 0.000 2.313 36 K HA 0.814 5.134 4.320 0.000 0.000 0.235 36 K C 0.550 177.116 176.600 -0.058 0.000 1.035 36 K CA -0.461 55.795 56.287 -0.051 0.000 0.868 36 K CB 1.861 34.340 32.500 -0.034 0.000 1.232 36 K HN 0.711 nan 8.250 nan 0.000 0.459 37 G N 0.206 108.978 108.800 -0.046 0.000 2.143 37 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 37 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 37 G C -0.361 174.502 174.900 -0.061 0.000 0.991 37 G CA 0.285 45.359 45.100 -0.043 0.000 0.689 37 G HN 0.351 nan 8.290 nan 0.000 0.522 38 L N 1.162 122.337 121.223 -0.081 0.000 2.334 38 L HA 0.630 4.970 4.340 0.000 0.000 0.275 38 L C 1.383 178.263 176.870 0.018 0.000 1.036 38 L CA -0.498 54.269 54.840 -0.123 0.000 0.807 38 L CB 1.568 43.452 42.059 -0.291 0.000 1.231 38 L HN 0.330 nan 8.230 nan 0.000 0.438 39 T N -1.667 112.962 114.554 0.125 0.000 2.918 39 T HA 0.102 4.452 4.350 0.000 0.000 0.302 39 T C 0.055 174.885 174.700 0.216 0.000 1.045 39 T CA -0.710 61.487 62.100 0.161 0.000 1.114 39 T CB 0.991 69.959 68.868 0.167 0.000 0.965 39 T HN 0.648 nan 8.240 nan 0.000 0.540 40 E N 0.932 121.196 120.200 0.107 0.000 2.442 40 E HA 0.398 4.748 4.350 0.000 0.000 0.262 40 E C 0.785 177.417 176.600 0.052 0.000 1.004 40 E CA 0.801 57.246 56.400 0.076 0.000 0.928 40 E CB -0.438 29.284 29.700 0.037 0.000 0.937 40 E HN 1.156 nan 8.360 nan 0.000 0.446 41 G N 2.246 111.067 108.800 0.035 0.000 2.362 41 G HA2 -0.150 3.810 3.960 0.000 0.000 0.517 41 G HA3 -0.150 3.810 3.960 0.000 0.000 0.517 41 G C -0.939 173.916 174.900 -0.075 0.000 1.256 41 G CA -0.538 44.539 45.100 -0.038 0.000 1.027 41 G HN 0.560 nan 8.290 nan 0.000 0.491 42 L N 1.207 122.337 121.223 -0.154 0.000 2.395 42 L HA 0.574 4.914 4.340 0.000 0.000 0.269 42 L C 0.198 176.864 176.870 -0.340 0.000 1.133 42 L CA -0.585 54.174 54.840 -0.135 0.000 0.812 42 L CB 0.969 42.986 42.059 -0.070 0.000 1.125 42 L HN 0.567 nan 8.230 nan 0.000 0.452 43 H N 1.362 120.450 119.070 0.030 0.000 2.877 43 H HA 0.203 4.759 4.556 0.000 0.000 0.347 43 H C -0.037 175.346 175.328 0.091 0.000 1.042 43 H CA -0.638 55.451 56.048 0.069 0.000 1.276 43 H CB 1.966 31.762 29.762 0.055 0.000 1.681 43 H HN 0.766 nan 8.280 nan 0.000 0.521 44 G N 1.475 110.411 108.800 0.226 0.000 2.474 44 G HA2 0.151 4.111 3.960 0.000 0.000 0.233 44 G HA3 0.151 4.111 3.960 0.000 0.000 0.233 44 G C -0.901 174.059 174.900 0.100 0.000 1.278 44 G CA 0.233 45.391 45.100 0.096 0.000 0.861 44 G HN 0.395 nan 8.290 nan 0.000 0.567 45 F N 2.281 121.921 119.950 -0.517 0.000 2.941 45 F HA 0.460 4.987 4.527 0.000 0.000 0.359 45 F C -0.527 175.014 175.800 -0.432 0.000 1.231 45 F CA -0.868 56.944 58.000 -0.313 0.000 1.089 45 F CB 0.947 39.891 39.000 -0.092 0.000 1.407 45 F HN 0.671 nan 8.300 nan 0.000 0.538 46 H N 2.360 121.405 119.070 -0.041 0.000 2.977 46 H HA 0.723 5.279 4.556 0.000 0.000 0.350 46 H C -1.355 173.920 175.328 -0.089 0.000 1.238 46 H CA -1.444 54.526 56.048 -0.131 0.000 1.124 46 H CB 1.947 31.503 29.762 -0.343 0.000 1.866 46 H HN 0.176 nan 8.280 nan 0.000 0.550 47 V N 2.353 122.311 119.914 0.074 0.000 2.350 47 V HA 0.134 4.254 4.120 0.000 0.000 0.276 47 V C 0.029 176.195 176.094 0.119 0.000 1.028 47 V CA -0.431 61.910 62.300 0.067 0.000 0.860 47 V CB 0.263 32.109 31.823 0.039 0.000 0.990 47 V HN 0.694 nan 8.190 nan 0.000 0.453 48 H N 2.690 121.756 119.070 -0.008 0.000 2.488 48 H HA 0.208 4.764 4.556 0.000 0.000 0.347 48 H C 0.905 176.166 175.328 -0.113 0.000 1.174 48 H CA -0.343 55.713 56.048 0.013 0.000 1.307 48 H CB 2.129 31.923 29.762 0.054 0.000 1.517 48 H HN 0.751 nan 8.280 nan 0.000 0.554 49 E N 1.924 122.040 120.200 -0.140 0.000 2.049 49 E HA -0.158 4.192 4.350 0.000 0.000 0.198 49 E C -0.432 175.830 176.600 -0.564 0.000 1.007 49 E CA 1.299 57.419 56.400 -0.466 0.000 0.809 49 E CB 0.199 29.375 29.700 -0.873 0.000 0.749 49 E HN 0.248 nan 8.360 nan 0.000 0.450 50 F N -0.824 119.135 119.950 0.016 0.000 2.443 50 F HA 0.421 4.948 4.527 -0.000 0.000 0.335 50 F C 0.958 176.738 175.800 -0.033 0.000 1.104 50 F CA -0.764 57.224 58.000 -0.020 0.000 1.013 50 F CB 1.712 40.713 39.000 0.000 0.000 1.136 50 F HN -0.124 nan 8.300 nan 0.000 0.470 51 G N 1.204 110.086 108.800 0.136 0.000 3.741 51 G HA2 0.114 4.074 3.960 0.000 0.000 0.263 51 G HA3 0.114 4.074 3.960 0.000 0.000 0.263 51 G C -0.821 174.110 174.900 0.050 0.000 1.175 51 G CA -0.146 44.980 45.100 0.044 0.000 1.642 51 G HN 0.502 nan 8.290 nan 0.000 0.644 52 D N 0.205 120.656 120.400 0.085 0.000 2.414 52 D HA 0.119 4.759 4.640 0.000 0.000 0.232 52 D C 0.070 176.386 176.300 0.027 0.000 1.070 52 D CA -0.557 53.468 54.000 0.042 0.000 0.839 52 D CB 0.682 41.500 40.800 0.030 0.000 1.079 52 D HN 0.209 nan 8.370 nan 0.000 0.521 53 N N 2.541 121.243 118.700 0.003 0.000 2.275 53 N HA -0.045 4.695 4.740 0.000 0.000 0.236 53 N C 1.104 176.608 175.510 -0.010 0.000 1.154 53 N CA 0.072 53.118 53.050 -0.005 0.000 0.866 53 N CB 0.552 39.032 38.487 -0.013 0.000 1.093 53 N HN 0.442 nan 8.380 nan 0.000 0.515 54 T N -2.373 112.174 114.554 -0.011 0.000 2.803 54 T HA -0.054 4.296 4.350 0.000 0.000 0.269 54 T C 1.180 175.873 174.700 -0.012 0.000 1.052 54 T CA 1.011 63.102 62.100 -0.015 0.000 1.136 54 T CB -0.053 68.802 68.868 -0.022 0.000 0.864 54 T HN 0.155 nan 8.240 nan 0.000 0.467 55 A N 0.706 123.521 122.820 -0.008 0.000 2.985 55 A HA 0.736 5.056 4.320 0.000 0.000 0.303 55 A C 1.113 178.693 177.584 -0.005 0.000 1.048 55 A CA -0.020 52.014 52.037 -0.005 0.000 1.016 55 A CB -0.753 18.245 19.000 -0.002 0.000 1.118 55 A HN 1.249 nan 8.150 nan 0.000 0.529 56 G N -0.905 107.888 108.800 -0.011 0.000 2.645 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.239 56 G C 0.919 175.805 174.900 -0.023 0.000 1.331 56 G CA -0.182 44.908 45.100 -0.018 0.000 0.890 56 G HN 0.861 nan 8.290 nan 0.000 0.572 57 c N 0.102 118.677 118.600 -0.041 0.000 2.437 57 c HA 0.097 4.667 4.570 0.000 0.000 0.283 57 c C 3.084 177.146 174.090 -0.047 0.000 1.424 57 c CA 1.699 57.986 56.329 -0.070 0.000 1.782 57 c CB -1.663 40.775 42.510 -0.119 0.000 1.833 57 c HN 0.845 nan 8.230 nan 0.000 0.532 58 T N 1.615 116.163 114.554 -0.011 0.000 2.788 58 T HA -0.141 4.209 4.350 0.000 0.000 0.268 58 T C 1.908 176.641 174.700 0.055 0.000 1.044 58 T CA 1.978 64.092 62.100 0.023 0.000 1.139 58 T CB -0.312 68.570 68.868 0.024 0.000 0.867 58 T HN 0.788 nan 8.240 nan 0.000 0.454 59 S N 1.430 117.157 115.700 0.046 0.000 2.555 59 S HA 0.241 4.711 4.470 0.000 0.000 0.230 59 S C 2.129 176.819 174.600 0.150 0.000 0.978 59 S CA 0.444 58.687 58.200 0.071 0.000 0.934 59 S CB -0.331 62.886 63.200 0.028 0.000 0.766 59 S HN 0.486 nan 8.310 nan 0.000 0.533 60 A N 1.475 124.376 122.820 0.134 0.000 2.209 60 A HA 0.486 4.806 4.320 0.000 0.000 0.212 60 A C 1.583 179.353 177.584 0.309 0.000 1.158 60 A CA 0.640 52.791 52.037 0.191 0.000 0.742 60 A CB -1.337 17.693 19.000 0.050 0.000 0.790 60 A HN 1.348 nan 8.150 nan 0.000 0.472 61 G N -0.674 108.322 108.800 0.326 0.000 2.645 61 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 61 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 61 G C -2.321 172.739 174.900 0.267 0.000 1.331 61 G CA -0.164 45.122 45.100 0.311 0.000 0.890 61 G HN 0.502 nan 8.290 nan 0.000 0.572 62 P HA 0.268 nan 4.420 nan 0.000 0.293 62 P C -0.155 177.014 177.300 -0.219 0.000 1.304 62 P CA -0.468 62.587 63.100 -0.075 0.000 0.767 62 P CB 0.366 31.967 31.700 -0.165 0.000 1.247 63 H N -0.981 117.761 119.070 -0.547 0.000 2.928 63 H HA 0.049 4.606 4.556 0.000 0.000 0.338 63 H C 0.114 175.240 175.328 -0.337 0.000 1.047 63 H CA -0.529 55.198 56.048 -0.536 0.000 1.435 63 H CB -0.044 29.465 29.762 -0.423 0.000 1.428 63 H HN 0.348 nan 8.280 nan 0.000 0.590 64 F N 3.558 123.377 119.950 -0.219 0.000 2.571 64 F HA -0.103 4.424 4.527 -0.000 0.000 0.390 64 F C 0.357 176.036 175.800 -0.202 0.000 1.043 64 F CA -0.123 57.745 58.000 -0.220 0.000 1.164 64 F CB 0.129 39.037 39.000 -0.154 0.000 1.049 64 F HN 0.531 nan 8.300 nan 0.000 0.552 65 N N 8.407 126.820 118.700 -0.477 0.000 2.733 65 N HA 0.260 5.000 4.740 0.000 0.000 0.271 65 N C -1.946 173.265 175.510 -0.498 0.000 1.720 65 N CA -1.759 51.001 53.050 -0.484 0.000 0.803 65 N CB 0.546 38.779 38.487 -0.424 0.000 1.208 65 N HN 0.267 nan 8.380 nan 0.000 0.498 66 P HA -0.068 nan 4.420 nan 0.000 0.222 66 P C 0.825 177.896 177.300 -0.381 0.000 1.147 66 P CA 0.772 63.483 63.100 -0.649 0.000 0.790 66 P CB 0.575 31.565 31.700 -1.183 0.000 0.780 67 L N -0.951 120.089 121.223 -0.305 0.000 2.592 67 L HA 0.138 4.478 4.340 0.000 0.000 0.227 67 L C 0.445 177.258 176.870 -0.094 0.000 1.127 67 L CA -0.006 54.748 54.840 -0.143 0.000 0.884 67 L CB -0.655 41.344 42.059 -0.100 0.000 1.065 67 L HN -0.147 nan 8.230 nan 0.000 0.457 68 S N 0.831 116.464 115.700 -0.113 0.000 3.628 68 S HA -0.171 4.299 4.470 0.000 0.000 0.373 68 S C 0.467 175.059 174.600 -0.014 0.000 0.968 68 S CA 0.664 58.826 58.200 -0.063 0.000 1.215 68 S CB -1.036 62.134 63.200 -0.050 0.000 0.912 68 S HN 0.500 nan 8.310 nan 0.000 0.495 69 R N 0.308 120.826 120.500 0.029 0.000 2.843 69 R HA 0.550 4.891 4.340 0.000 0.000 0.232 69 R C 0.035 176.393 176.300 0.096 0.000 1.305 69 R CA -1.084 55.038 56.100 0.036 0.000 1.096 69 R CB 0.497 30.795 30.300 -0.004 0.000 1.455 69 R HN 0.007 nan 8.270 nan 0.000 0.520 70 K N 0.945 121.335 120.400 -0.017 0.000 2.090 70 K HA 0.156 4.476 4.320 0.000 0.000 0.249 70 K C -0.306 176.046 176.600 -0.414 0.000 0.995 70 K CA -0.525 55.718 56.287 -0.072 0.000 0.914 70 K CB 0.782 33.247 32.500 -0.059 0.000 1.057 70 K HN 0.497 nan 8.250 nan 0.000 0.462 71 H N -0.639 118.043 119.070 -0.646 0.000 2.848 71 H HA 0.347 4.903 4.556 0.000 0.000 0.341 71 H C 0.160 175.275 175.328 -0.355 0.000 1.060 71 H CA 1.061 56.619 56.048 -0.816 0.000 1.444 71 H CB 0.517 30.041 29.762 -0.396 0.000 1.446 71 H HN 0.705 nan 8.280 nan 0.000 0.583 72 G N 1.859 110.131 108.800 -0.881 0.000 2.782 72 G HA2 0.498 4.458 3.960 0.000 0.000 0.304 72 G HA3 0.498 4.458 3.960 0.000 0.000 0.304 72 G C -0.480 174.112 174.900 -0.513 0.000 1.315 72 G CA -0.532 44.259 45.100 -0.515 0.000 0.791 72 G HN 0.885 nan 8.290 nan 0.000 0.519 73 G N -0.714 107.948 108.800 -0.231 0.000 2.477 73 G HA2 0.566 4.526 3.960 0.000 0.000 0.304 73 G HA3 0.566 4.526 3.960 0.000 0.000 0.304 73 G C -0.885 173.968 174.900 -0.078 0.000 1.175 73 G CA -0.950 44.081 45.100 -0.115 0.000 0.907 73 G HN 0.339 nan 8.290 nan 0.000 0.509 74 P HA -0.111 nan 4.420 nan 0.000 0.219 74 P C 1.016 178.318 177.300 0.003 0.000 1.146 74 P CA 1.223 64.331 63.100 0.014 0.000 0.808 74 P CB 0.311 32.047 31.700 0.061 0.000 0.779 75 K N -0.870 119.528 120.400 -0.003 0.000 2.459 75 K HA 0.046 4.366 4.320 0.000 0.000 0.193 75 K C 0.375 176.964 176.600 -0.018 0.000 1.030 75 K CA 0.114 56.399 56.287 -0.004 0.000 1.026 75 K CB -0.103 32.398 32.500 0.001 0.000 0.809 75 K HN 0.194 nan 8.250 nan 0.000 0.504 76 D N 1.215 121.592 120.400 -0.038 0.000 2.304 76 D HA -0.035 4.605 4.640 0.000 0.000 0.247 76 D C 0.939 177.211 176.300 -0.047 0.000 1.089 76 D CA -0.002 53.968 54.000 -0.050 0.000 0.910 76 D CB 1.303 42.055 40.800 -0.080 0.000 1.199 76 D HN -0.031 nan 8.370 nan 0.000 0.426 77 E N 1.073 121.249 120.200 -0.040 0.000 2.107 77 E HA -0.178 4.172 4.350 0.000 0.000 0.191 77 E C -0.061 176.510 176.600 -0.047 0.000 0.982 77 E CA 0.670 57.050 56.400 -0.033 0.000 0.809 77 E CB 0.309 29.994 29.700 -0.025 0.000 0.756 77 E HN 0.364 nan 8.360 nan 0.000 0.459 78 E N 0.961 121.124 120.200 -0.062 0.000 1.963 78 E HA 0.145 4.495 4.350 0.000 0.000 0.274 78 E C -0.803 175.717 176.600 -0.133 0.000 1.061 78 E CA -0.235 56.117 56.400 -0.080 0.000 0.847 78 E CB 0.060 29.716 29.700 -0.072 0.000 1.083 78 E HN 0.168 nan 8.360 nan 0.000 0.402 79 R N 1.572 121.989 120.500 -0.138 0.000 2.733 79 R HA 0.468 4.808 4.340 0.000 0.000 0.272 79 R C -1.024 175.200 176.300 -0.126 0.000 1.029 79 R CA -0.862 55.109 56.100 -0.215 0.000 0.888 79 R CB 0.572 30.774 30.300 -0.162 0.000 1.251 79 R HN 0.353 nan 8.270 nan 0.000 0.464 80 H N -0.370 118.652 119.070 -0.081 0.000 2.511 80 H HA 0.191 4.747 4.556 -0.000 0.000 0.346 80 H C 0.783 176.055 175.328 -0.093 0.000 1.128 80 H CA -0.750 55.249 56.048 -0.080 0.000 1.342 80 H CB 1.840 31.610 29.762 0.013 0.000 1.470 80 H HN 0.272 nan 8.280 nan 0.000 0.546 81 V N 2.511 122.394 119.914 -0.051 0.000 2.392 81 V HA -0.210 3.910 4.120 0.000 0.000 0.249 81 V C 2.210 178.348 176.094 0.075 0.000 1.059 81 V CA 2.373 64.636 62.300 -0.062 0.000 1.051 81 V CB -0.614 31.042 31.823 -0.277 0.000 0.658 81 V HN 1.069 nan 8.190 nan 0.000 0.455 82 G N -0.879 107.991 108.800 0.117 0.000 2.920 82 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 82 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 82 G C 0.161 175.133 174.900 0.120 0.000 1.159 82 G CA -0.144 45.047 45.100 0.151 0.000 0.784 82 G HN 0.443 nan 8.290 nan 0.000 0.535 83 D N 0.865 121.342 120.400 0.128 0.000 2.348 83 D HA 0.163 4.803 4.640 0.000 0.000 0.259 83 D C 1.065 177.466 176.300 0.168 0.000 1.296 83 D CA 0.092 54.182 54.000 0.150 0.000 0.931 83 D CB 1.223 42.010 40.800 -0.021 0.000 1.067 83 D HN 0.126 nan 8.370 nan 0.000 0.503 84 L N 1.466 122.835 121.223 0.244 0.000 2.769 84 L HA 0.233 4.573 4.340 0.000 0.000 0.240 84 L C 1.559 178.583 176.870 0.257 0.000 1.163 84 L CA -0.218 54.761 54.840 0.232 0.000 0.962 84 L CB -0.168 42.044 42.059 0.256 0.000 1.258 84 L HN 0.564 nan 8.230 nan 0.000 0.513 85 G N 1.066 110.018 108.800 0.252 0.000 2.514 85 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 85 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 85 G C -0.195 174.818 174.900 0.188 0.000 1.150 85 G CA -0.295 44.926 45.100 0.202 0.000 0.959 85 G HN 0.298 nan 8.290 nan 0.000 0.556 86 N N -0.265 118.510 118.700 0.125 0.000 2.380 86 N HA 0.672 5.412 4.740 0.000 0.000 0.290 86 N C -0.309 175.194 175.510 -0.010 0.000 1.236 86 N CA 0.274 53.372 53.050 0.080 0.000 0.780 86 N CB 2.339 40.860 38.487 0.057 0.000 1.438 86 N HN 1.354 nan 8.380 nan 0.000 0.491 87 V N -2.074 117.800 119.914 -0.066 0.000 2.914 87 V HA 0.718 4.838 4.120 0.000 0.000 0.314 87 V C -0.194 175.875 176.094 -0.042 0.000 1.084 87 V CA -0.545 61.651 62.300 -0.174 0.000 0.963 87 V CB 1.639 33.199 31.823 -0.438 0.000 1.025 87 V HN 0.559 nan 8.190 nan 0.000 0.432 88 T N 3.149 117.677 114.554 -0.043 0.000 2.779 88 T HA 0.774 5.124 4.350 0.000 0.000 0.280 88 T C 0.048 174.758 174.700 0.017 0.000 0.987 88 T CA 0.093 62.197 62.100 0.006 0.000 0.966 88 T CB 1.293 70.156 68.868 -0.009 0.000 0.933 88 T HN 1.346 nan 8.240 nan 0.000 0.442 89 A N 3.519 126.385 122.820 0.076 0.000 2.290 89 A HA 0.632 4.952 4.320 0.000 0.000 0.310 89 A C 0.311 177.918 177.584 0.038 0.000 1.202 89 A CA -0.917 51.153 52.037 0.054 0.000 0.837 89 A CB 0.291 19.350 19.000 0.098 0.000 1.139 89 A HN 0.868 nan 8.150 nan 0.000 0.509 90 D N 1.632 122.042 120.400 0.016 0.000 2.414 90 D HA 0.076 4.716 4.640 0.000 0.000 0.259 90 D C 1.158 177.467 176.300 0.016 0.000 1.269 90 D CA -0.149 53.858 54.000 0.011 0.000 1.028 90 D CB 0.382 41.184 40.800 0.003 0.000 1.093 90 D HN 0.545 nan 8.370 nan 0.000 0.545 91 K N -0.975 119.432 120.400 0.011 0.000 2.211 91 K HA -0.171 4.149 4.320 0.000 0.000 0.204 91 K C 0.287 176.893 176.600 0.010 0.000 1.047 91 K CA 1.250 57.544 56.287 0.011 0.000 0.935 91 K CB -0.252 32.253 32.500 0.007 0.000 0.728 91 K HN 0.200 nan 8.250 nan 0.000 0.452 92 D N 0.456 120.860 120.400 0.006 0.000 2.349 92 D HA 0.058 4.698 4.640 0.000 0.000 0.224 92 D C 0.938 177.239 176.300 0.001 0.000 1.029 92 D CA 0.956 54.958 54.000 0.003 0.000 0.879 92 D CB 0.560 41.359 40.800 -0.000 0.000 0.906 92 D HN 0.549 nan 8.370 nan 0.000 0.528 93 G N -0.006 108.797 108.800 0.006 0.000 2.143 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.249 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.249 93 G C 0.196 175.086 174.900 -0.016 0.000 0.981 93 G CA 0.224 45.325 45.100 0.001 0.000 0.665 93 G HN 0.277 nan 8.290 nan 0.000 0.528 94 V N 0.480 120.386 119.914 -0.014 0.000 2.495 94 V HA 0.814 4.934 4.120 0.000 0.000 0.298 94 V C 0.437 176.514 176.094 -0.028 0.000 1.031 94 V CA -0.258 62.027 62.300 -0.026 0.000 0.871 94 V CB 1.784 33.595 31.823 -0.020 0.000 0.988 94 V HN 1.178 nan 8.190 nan 0.000 0.432 95 A N 3.186 125.976 122.820 -0.051 0.000 2.267 95 A HA 0.553 4.873 4.320 0.000 0.000 0.315 95 A C -0.322 177.216 177.584 -0.076 0.000 1.297 95 A CA -0.575 51.423 52.037 -0.064 0.000 0.865 95 A CB 0.177 19.120 19.000 -0.095 0.000 1.165 95 A HN 0.780 nan 8.150 nan 0.000 0.513 96 D N 3.144 123.512 120.400 -0.053 0.000 2.453 96 D HA 0.231 4.871 4.640 0.000 0.000 0.223 96 D C 0.078 176.348 176.300 -0.050 0.000 1.183 96 D CA 0.259 54.237 54.000 -0.035 0.000 0.933 96 D CB 1.238 42.031 40.800 -0.010 0.000 1.038 96 D HN 0.248 nan 8.370 nan 0.000 0.513 97 V N 1.772 121.635 119.914 -0.085 0.000 2.637 97 V HA 0.174 4.294 4.120 0.000 0.000 0.296 97 V C 0.770 176.866 176.094 0.004 0.000 1.046 97 V CA 0.206 62.434 62.300 -0.120 0.000 1.066 97 V CB 1.300 32.972 31.823 -0.251 0.000 0.968 97 V HN 0.424 nan 8.190 nan 0.000 0.483 98 S N 5.508 121.210 115.700 0.004 0.000 2.609 98 S HA 0.674 5.144 4.470 0.000 0.000 0.250 98 S C -1.092 173.537 174.600 0.047 0.000 1.112 98 S CA -0.456 57.783 58.200 0.065 0.000 1.102 98 S CB 0.187 63.406 63.200 0.032 0.000 1.124 98 S HN 0.564 nan 8.310 nan 0.000 0.460 99 I N 2.832 123.455 120.570 0.089 0.000 2.769 99 I HA 0.519 4.689 4.170 0.000 0.000 0.298 99 I C -0.562 175.627 176.117 0.120 0.000 1.128 99 I CA -0.684 60.674 61.300 0.097 0.000 1.031 99 I CB 2.489 40.569 38.000 0.134 0.000 1.235 99 I HN 0.525 nan 8.210 nan 0.000 0.423 100 E N 3.297 123.558 120.200 0.102 0.000 2.234 100 E HA 0.485 4.835 4.350 0.000 0.000 0.266 100 E C -1.918 174.746 176.600 0.106 0.000 0.877 100 E CA -0.513 55.950 56.400 0.104 0.000 0.758 100 E CB 2.377 32.119 29.700 0.070 0.000 1.170 100 E HN 0.587 nan 8.360 nan 0.000 0.415 101 D N 1.343 121.816 120.400 0.122 0.000 2.857 101 D HA 0.311 4.951 4.640 0.000 0.000 0.227 101 D C -0.678 175.683 176.300 0.102 0.000 1.192 101 D CA -0.424 53.644 54.000 0.112 0.000 0.857 101 D CB 1.953 42.837 40.800 0.139 0.000 1.645 101 D HN 0.226 nan 8.370 nan 0.000 0.482 102 S N 1.135 116.883 115.700 0.079 0.000 2.554 102 S HA 0.109 4.579 4.470 0.000 0.000 0.226 102 S C 1.171 175.812 174.600 0.068 0.000 0.980 102 S CA -0.247 57.995 58.200 0.069 0.000 0.939 102 S CB 0.592 63.823 63.200 0.052 0.000 0.832 102 S HN 0.395 nan 8.310 nan 0.000 0.486 103 V N 1.868 121.827 119.914 0.075 0.000 2.672 103 V HA 0.247 4.367 4.120 0.000 0.000 0.242 103 V C 0.947 177.099 176.094 0.097 0.000 1.059 103 V CA 0.360 62.702 62.300 0.071 0.000 1.081 103 V CB -0.279 31.576 31.823 0.053 0.000 0.752 103 V HN 0.534 nan 8.190 nan 0.000 0.472 104 I N -1.119 119.522 120.570 0.119 0.000 2.823 104 I HA 0.566 4.736 4.170 0.000 0.000 0.290 104 I C 0.064 176.256 176.117 0.126 0.000 1.091 104 I CA 0.436 61.823 61.300 0.144 0.000 1.365 104 I CB 1.088 39.181 38.000 0.154 0.000 1.427 104 I HN 0.084 nan 8.210 nan 0.000 0.583 105 S N 3.328 119.097 115.700 0.116 0.000 2.588 105 S HA 0.560 5.030 4.470 0.000 0.000 0.275 105 S C -0.070 174.553 174.600 0.040 0.000 1.130 105 S CA -0.887 57.364 58.200 0.086 0.000 0.855 105 S CB 1.697 64.949 63.200 0.087 0.000 1.116 105 S HN 0.718 nan 8.310 nan 0.000 0.472 106 L N 2.558 123.796 121.223 0.026 0.000 2.700 106 L HA 0.359 4.699 4.340 0.000 0.000 0.234 106 L C 0.316 177.179 176.870 -0.011 0.000 1.156 106 L CA -0.046 54.782 54.840 -0.019 0.000 0.946 106 L CB -0.283 41.776 42.059 -0.001 0.000 1.216 106 L HN 0.735 nan 8.230 nan 0.000 0.493 107 S N -1.896 113.811 115.700 0.012 0.000 2.661 107 S HA 0.783 5.253 4.470 0.000 0.000 0.268 107 S C -0.194 174.420 174.600 0.023 0.000 1.162 107 S CA -0.212 57.995 58.200 0.011 0.000 0.817 107 S CB 1.775 64.981 63.200 0.011 0.000 1.141 107 S HN 0.312 nan 8.310 nan 0.000 0.477 108 G N 0.910 109.717 108.800 0.012 0.000 2.795 108 G HA2 -0.047 3.913 3.960 0.000 0.000 0.664 108 G HA3 -0.047 3.913 3.960 0.000 0.000 0.664 108 G C 0.080 174.984 174.900 0.008 0.000 1.381 108 G CA 0.472 45.572 45.100 0.000 0.000 0.853 108 G HN 1.118 nan 8.290 nan 0.000 0.545 109 D N -0.419 119.951 120.400 -0.051 0.000 2.218 109 D HA -0.155 4.485 4.640 0.000 0.000 0.194 109 D C 1.500 177.872 176.300 0.119 0.000 1.007 109 D CA 2.167 56.123 54.000 -0.073 0.000 0.879 109 D CB -0.151 40.467 40.800 -0.303 0.000 0.918 109 D HN 0.676 nan 8.370 nan 0.000 0.449 110 H N -1.043 118.094 119.070 0.112 0.000 2.505 110 H HA 0.282 4.838 4.556 0.000 0.000 0.260 110 H C 0.050 175.520 175.328 0.237 0.000 1.168 110 H CA -0.571 55.616 56.048 0.232 0.000 0.945 110 H CB 0.525 30.394 29.762 0.178 0.000 1.800 110 H HN -0.086 nan 8.280 nan 0.000 0.586 111 S N 1.265 117.080 115.700 0.192 0.000 2.576 111 S HA 0.020 4.490 4.470 0.000 0.000 0.272 111 S C 1.475 176.024 174.600 -0.086 0.000 1.352 111 S CA -0.516 57.716 58.200 0.054 0.000 1.021 111 S CB 0.447 63.644 63.200 -0.005 0.000 0.887 111 S HN 0.590 nan 8.310 nan 0.000 0.542 112 I N 1.449 121.928 120.570 -0.150 0.000 3.883 112 I HA 0.364 4.534 4.170 0.000 0.000 0.326 112 I C -0.111 175.813 176.117 -0.322 0.000 1.283 112 I CA -0.540 60.571 61.300 -0.315 0.000 1.161 112 I CB -0.073 37.774 38.000 -0.254 0.000 1.012 112 I HN 0.340 nan 8.210 nan 0.000 0.421 113 I N 3.712 124.138 120.570 -0.240 0.000 2.683 113 I HA 0.082 4.252 4.170 0.000 0.000 0.286 113 I C 1.571 177.580 176.117 -0.181 0.000 1.175 113 I CA 1.348 62.526 61.300 -0.203 0.000 1.429 113 I CB -0.280 37.641 38.000 -0.132 0.000 1.371 113 I HN 0.615 nan 8.210 nan 0.000 0.569 114 G N 6.074 114.780 108.800 -0.158 0.000 2.179 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 114 G C 0.640 175.464 174.900 -0.126 0.000 0.977 114 G CA -0.062 44.968 45.100 -0.116 0.000 0.641 114 G HN 0.594 nan 8.290 nan 0.000 0.533 115 R N -0.584 119.800 120.500 -0.194 0.000 2.730 115 R HA 0.713 5.053 4.340 0.000 0.000 0.228 115 R C -0.412 175.810 176.300 -0.129 0.000 1.312 115 R CA -0.238 55.744 56.100 -0.197 0.000 1.093 115 R CB 0.596 30.673 30.300 -0.371 0.000 1.583 115 R HN 0.125 nan 8.270 nan 0.000 0.535 116 T N 1.431 115.935 114.554 -0.082 0.000 2.829 116 T HA 0.332 4.682 4.350 0.000 0.000 0.280 116 T C -1.067 173.613 174.700 -0.034 0.000 0.999 116 T CA -0.618 61.455 62.100 -0.046 0.000 0.983 116 T CB 1.318 70.174 68.868 -0.019 0.000 0.968 116 T HN 0.147 nan 8.240 nan 0.000 0.446 117 L N 4.776 125.969 121.223 -0.050 0.000 2.289 117 L HA 0.726 5.066 4.340 0.000 0.000 0.285 117 L C -1.032 175.776 176.870 -0.103 0.000 1.049 117 L CA -0.209 54.584 54.840 -0.077 0.000 0.804 117 L CB 0.873 42.921 42.059 -0.018 0.000 1.195 117 L HN 0.439 nan 8.230 nan 0.000 0.428 118 V N 5.513 125.349 119.914 -0.131 0.000 2.656 118 V HA 0.528 4.648 4.120 0.000 0.000 0.307 118 V C -0.739 175.309 176.094 -0.078 0.000 1.051 118 V CA -0.796 61.401 62.300 -0.172 0.000 0.893 118 V CB 2.014 33.609 31.823 -0.381 0.000 0.999 118 V HN 0.546 nan 8.190 nan 0.000 0.426 119 V N 4.660 124.543 119.914 -0.051 0.000 2.448 119 V HA 0.572 4.692 4.120 0.000 0.000 0.295 119 V C -0.331 175.745 176.094 -0.030 0.000 1.025 119 V CA -0.228 62.138 62.300 0.109 0.000 0.859 119 V CB 1.343 33.244 31.823 0.130 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.431 120 H N 3.613 122.766 119.070 0.138 0.000 2.517 120 H HA 0.288 4.844 4.556 -0.000 0.000 0.346 120 H C 0.674 176.156 175.328 0.257 0.000 1.222 120 H CA 0.032 56.183 56.048 0.171 0.000 1.314 120 H CB 1.889 31.773 29.762 0.203 0.000 1.609 120 H HN 0.817 nan 8.280 nan 0.000 0.571 121 E N 1.157 121.564 120.200 0.345 0.000 2.051 121 E HA -0.099 4.251 4.350 0.000 0.000 0.192 121 E C -0.269 176.495 176.600 0.273 0.000 0.991 121 E CA 1.164 57.738 56.400 0.290 0.000 0.799 121 E CB 0.366 30.176 29.700 0.183 0.000 0.748 121 E HN 0.440 nan 8.360 nan 0.000 0.449 122 K N -0.586 119.929 120.400 0.192 0.000 2.316 122 K HA 0.571 4.891 4.320 0.000 0.000 0.234 122 K C -0.739 175.876 176.600 0.025 0.000 1.054 122 K CA -0.622 55.692 56.287 0.046 0.000 0.879 122 K CB 1.507 34.035 32.500 0.047 0.000 1.252 122 K HN 0.039 nan 8.250 nan 0.000 0.471 123 A N 1.018 123.819 122.820 -0.032 0.000 2.407 123 A HA 0.062 4.382 4.320 0.000 0.000 0.248 123 A C -0.442 177.174 177.584 0.054 0.000 1.082 123 A CA -0.036 51.998 52.037 -0.004 0.000 0.785 123 A CB 0.142 19.127 19.000 -0.025 0.000 1.020 123 A HN 0.664 nan 8.150 nan 0.000 0.489 124 D N 0.923 121.384 120.400 0.101 0.000 2.295 124 D HA 0.180 4.820 4.640 0.000 0.000 0.248 124 D C 0.122 176.505 176.300 0.139 0.000 1.154 124 D CA -0.287 53.816 54.000 0.172 0.000 0.857 124 D CB 1.101 42.093 40.800 0.320 0.000 1.117 124 D HN 0.508 nan 8.370 nan 0.000 0.468 125 D N 3.802 124.274 120.400 0.120 0.000 2.336 125 D HA -0.055 4.585 4.640 0.000 0.000 0.229 125 D C 1.148 177.506 176.300 0.098 0.000 1.061 125 D CA -0.123 53.928 54.000 0.085 0.000 0.875 125 D CB -0.611 40.222 40.800 0.055 0.000 0.904 125 D HN 0.563 nan 8.370 nan 0.000 0.525 126 L N -1.247 120.071 121.223 0.160 0.000 4.001 126 L HA -0.235 4.105 4.340 0.000 0.000 0.413 126 L C 1.310 178.198 176.870 0.031 0.000 1.185 126 L CA 0.235 55.120 54.840 0.074 0.000 0.963 126 L CB -2.291 39.781 42.059 0.022 0.000 1.976 126 L HN 0.417 nan 8.230 nan 0.000 0.939 127 G N -0.571 108.315 108.800 0.144 0.000 2.143 127 G HA2 -0.319 3.641 3.960 0.000 0.000 0.249 127 G HA3 -0.319 3.641 3.960 0.000 0.000 0.249 127 G C 0.551 175.470 174.900 0.031 0.000 0.981 127 G CA 0.626 45.778 45.100 0.086 0.000 0.665 127 G HN 0.537 nan 8.290 nan 0.000 0.528 128 K N 0.139 120.558 120.400 0.031 0.000 2.440 128 K HA 0.369 4.689 4.320 0.000 0.000 0.206 128 K C 2.075 178.684 176.600 0.016 0.000 1.025 128 K CA 0.307 56.603 56.287 0.015 0.000 1.135 128 K CB 0.576 33.082 32.500 0.010 0.000 0.856 128 K HN 0.257 nan 8.250 nan 0.000 0.502 129 G N 0.480 109.293 108.800 0.021 0.000 2.650 129 G HA2 0.021 3.981 3.960 0.000 0.000 0.214 129 G HA3 0.021 3.981 3.960 0.000 0.000 0.214 129 G C 1.002 175.907 174.900 0.008 0.000 1.136 129 G CA 0.420 45.529 45.100 0.015 0.000 0.789 129 G HN 0.404 nan 8.290 nan 0.000 0.536 130 G N -0.142 108.661 108.800 0.006 0.000 2.136 130 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 130 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 130 G C 0.080 174.980 174.900 0.000 0.000 0.989 130 G CA 0.622 45.724 45.100 0.002 0.000 0.682 130 G HN 1.187 nan 8.290 nan 0.000 0.522 131 N N -1.928 116.772 118.700 -0.001 0.000 2.972 131 N HA 0.537 5.277 4.740 0.000 0.000 0.262 131 N C 0.499 176.005 175.510 -0.008 0.000 1.478 131 N CA -0.201 52.847 53.050 -0.004 0.000 0.841 131 N CB 0.314 38.799 38.487 -0.004 0.000 1.512 131 N HN -0.077 nan 8.380 nan 0.000 0.548 132 E N -0.095 120.099 120.200 -0.010 0.000 2.038 132 E HA -0.212 4.138 4.350 0.000 0.000 0.195 132 E C 1.166 177.751 176.600 -0.025 0.000 1.000 132 E CA 1.694 58.085 56.400 -0.014 0.000 0.803 132 E CB -0.096 29.596 29.700 -0.013 0.000 0.750 132 E HN 0.688 nan 8.360 nan 0.000 0.448 133 E N -0.286 119.896 120.200 -0.029 0.000 2.160 133 E HA -0.166 4.184 4.350 0.000 0.000 0.195 133 E C 1.963 178.522 176.600 -0.069 0.000 0.991 133 E CA 1.283 57.653 56.400 -0.050 0.000 0.810 133 E CB -0.512 29.166 29.700 -0.037 0.000 0.742 133 E HN 0.171 nan 8.360 nan 0.000 0.466 134 S N -1.003 114.675 115.700 -0.036 0.000 2.382 134 S HA -0.152 4.318 4.470 0.000 0.000 0.228 134 S C 1.878 176.484 174.600 0.010 0.000 1.027 134 S CA 1.910 60.101 58.200 -0.014 0.000 0.991 134 S CB -0.629 62.578 63.200 0.011 0.000 0.823 134 S HN 0.557 nan 8.310 nan 0.000 0.469 135 T N -1.897 112.658 114.554 0.001 0.000 3.194 135 T HA 0.309 4.659 4.350 0.000 0.000 0.251 135 T C 1.143 175.855 174.700 0.020 0.000 1.132 135 T CA 0.113 62.225 62.100 0.021 0.000 1.028 135 T CB 0.024 68.893 68.868 0.001 0.000 0.976 135 T HN 0.400 nan 8.240 nan 0.000 0.535 136 K N 0.640 121.003 120.400 -0.063 0.000 2.418 136 K HA 0.136 4.456 4.320 0.000 0.000 0.208 136 K C 2.070 178.422 176.600 -0.413 0.000 1.261 136 K CA 0.937 57.157 56.287 -0.112 0.000 0.874 136 K CB 0.465 32.890 32.500 -0.125 0.000 1.451 136 K HN 0.374 nan 8.250 nan 0.000 0.466 137 T N -2.975 111.275 114.554 -0.507 0.000 3.003 137 T HA 0.233 4.583 4.350 0.000 0.000 0.261 137 T C 1.237 175.532 174.700 -0.674 0.000 1.003 137 T CA 0.469 62.162 62.100 -0.679 0.000 0.917 137 T CB 1.038 69.708 68.868 -0.331 0.000 1.084 137 T HN 0.345 nan 8.240 nan 0.000 0.522 138 G N 2.619 111.099 108.800 -0.535 0.000 2.155 138 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 138 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 138 G C 0.417 175.285 174.900 -0.053 0.000 0.983 138 G CA 0.113 45.121 45.100 -0.153 0.000 0.676 138 G HN 0.626 nan 8.290 nan 0.000 0.528 139 N N -2.143 116.504 118.700 -0.088 0.000 2.725 139 N HA -0.275 4.465 4.740 0.000 0.000 0.249 139 N C 1.481 176.988 175.510 -0.005 0.000 1.103 139 N CA 1.501 54.533 53.050 -0.031 0.000 0.707 139 N CB -1.350 37.134 38.487 -0.006 0.000 1.043 139 N HN 1.567 nan 8.380 nan 0.000 0.553 140 A N -0.043 122.756 122.820 -0.036 0.000 2.209 140 A HA 0.374 4.694 4.320 0.000 0.000 0.212 140 A C 1.590 179.240 177.584 0.109 0.000 1.158 140 A CA 1.871 53.901 52.037 -0.012 0.000 0.742 140 A CB -0.279 18.587 19.000 -0.223 0.000 0.790 140 A HN 1.241 nan 8.150 nan 0.000 0.472 141 G N -0.646 108.225 108.800 0.119 0.000 2.593 141 G HA2 -0.077 3.883 3.960 0.000 0.000 0.237 141 G HA3 -0.077 3.883 3.960 0.000 0.000 0.237 141 G C 0.327 175.407 174.900 0.300 0.000 1.312 141 G CA 0.289 45.495 45.100 0.176 0.000 0.896 141 G HN 1.737 nan 8.290 nan 0.000 0.574 142 S N -0.329 115.498 115.700 0.211 0.000 2.589 142 S HA 0.530 5.000 4.470 0.000 0.000 0.265 142 S C 0.484 175.155 174.600 0.118 0.000 1.342 142 S CA 0.377 58.673 58.200 0.160 0.000 1.005 142 S CB 0.884 64.137 63.200 0.088 0.000 0.909 142 S HN 0.819 nan 8.310 nan 0.000 0.555 143 R N 1.530 122.017 120.500 -0.022 0.000 2.205 143 R HA 0.321 4.661 4.340 0.000 0.000 0.342 143 R C 0.589 176.820 176.300 -0.115 0.000 1.058 143 R CA -0.306 55.668 56.100 -0.210 0.000 0.904 143 R CB 0.248 30.402 30.300 -0.244 0.000 1.089 143 R HN 0.635 nan 8.270 nan 0.000 0.471 144 L N 1.399 122.562 121.223 -0.099 0.000 2.131 144 L HA 0.119 4.459 4.340 0.000 0.000 0.206 144 L C 0.875 177.702 176.870 -0.071 0.000 1.087 144 L CA 0.712 55.517 54.840 -0.059 0.000 0.767 144 L CB -0.069 41.962 42.059 -0.047 0.000 0.917 144 L HN 0.629 nan 8.230 nan 0.000 0.441 145 A N -1.096 121.668 122.820 -0.094 0.000 2.605 145 A HA 0.598 4.918 4.320 0.000 0.000 0.294 145 A C -1.114 176.415 177.584 -0.092 0.000 1.062 145 A CA -0.582 51.409 52.037 -0.076 0.000 0.682 145 A CB 1.151 20.118 19.000 -0.055 0.000 1.278 145 A HN 0.232 nan 8.150 nan 0.000 0.410 146 c N -0.840 117.715 118.600 -0.076 0.000 3.318 146 c HA 1.063 5.633 4.570 0.000 0.000 0.322 146 c C 0.071 174.132 174.090 -0.048 0.000 1.398 146 c CA -0.135 56.145 56.329 -0.081 0.000 1.339 146 c CB 1.225 43.661 42.510 -0.123 0.000 1.668 146 c HN 2.493 nan 8.230 nan 0.000 0.462 147 G N 0.019 108.796 108.800 -0.040 0.000 2.702 147 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 147 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 147 G C -1.468 173.417 174.900 -0.026 0.000 1.463 147 G CA -0.462 44.623 45.100 -0.024 0.000 0.890 147 G HN 1.259 nan 8.290 nan 0.000 0.534 148 V N 1.758 121.655 119.914 -0.028 0.000 2.637 148 V HA 0.223 4.343 4.120 0.000 0.000 0.296 148 V C 0.657 176.719 176.094 -0.053 0.000 1.046 148 V CA -0.119 62.155 62.300 -0.043 0.000 1.066 148 V CB 1.177 32.978 31.823 -0.037 0.000 0.968 148 V HN 0.544 nan 8.190 nan 0.000 0.483 149 I N 4.447 124.955 120.570 -0.103 0.000 2.363 149 I HA 0.417 4.587 4.170 0.000 0.000 0.292 149 I C 0.961 176.994 176.117 -0.140 0.000 1.075 149 I CA 0.567 61.771 61.300 -0.160 0.000 1.333 149 I CB 0.496 38.287 38.000 -0.347 0.000 1.415 149 I HN 0.744 nan 8.210 nan 0.000 0.502 150 G N 6.478 115.227 108.800 -0.086 0.000 2.454 150 G HA2 0.669 4.629 3.960 0.000 0.000 0.329 150 G HA3 0.669 4.629 3.960 0.000 0.000 0.329 150 G C -0.342 174.525 174.900 -0.055 0.000 1.177 150 G CA -0.841 44.220 45.100 -0.065 0.000 0.951 150 G HN 0.458 nan 8.290 nan 0.000 0.485 151 I N 1.078 121.621 120.570 -0.044 0.000 2.683 151 I HA 0.295 4.466 4.170 0.000 0.000 0.286 151 I C 0.928 177.040 176.117 -0.007 0.000 1.175 151 I CA 0.238 61.522 61.300 -0.026 0.000 1.429 151 I CB 0.934 38.922 38.000 -0.021 0.000 1.371 151 I HN 0.496 nan 8.210 nan 0.000 0.569 152 A N 6.253 129.078 122.820 0.009 0.000 2.350 152 A HA 0.486 4.806 4.320 0.000 0.000 0.318 152 A C -0.363 177.237 177.584 0.026 0.000 1.132 152 A CA -0.598 51.450 52.037 0.018 0.000 0.811 152 A CB 1.400 20.416 19.000 0.026 0.000 1.313 152 A HN 0.724 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481