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 1pu0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 T N 1.667 116.251 114.554 0.050 0.000 2.919 2 T HA 0.526 4.876 4.350 0.000 0.000 0.302 2 T C -0.245 174.499 174.700 0.075 0.000 1.031 2 T CA 0.247 62.378 62.100 0.050 0.000 1.127 2 T CB 0.364 69.255 68.868 0.039 0.000 0.952 2 T HN 0.542 nan 8.240 nan 0.000 0.540 3 K N 0.580 121.022 120.400 0.071 0.000 2.426 3 K HA 0.758 5.078 4.320 0.000 0.000 0.251 3 K C -0.809 175.840 176.600 0.082 0.000 0.941 3 K CA -0.885 55.462 56.287 0.099 0.000 0.808 3 K CB 2.514 35.070 32.500 0.093 0.000 1.265 3 K HN 0.732 nan 8.250 nan 0.000 0.432 4 A N 1.113 124.013 122.820 0.135 0.000 2.569 4 A HA 0.879 5.199 4.320 0.000 0.000 0.290 4 A C -1.652 176.058 177.584 0.210 0.000 1.136 4 A CA -0.733 51.364 52.037 0.100 0.000 0.710 4 A CB 2.013 20.985 19.000 -0.047 0.000 1.303 4 A HN 0.407 nan 8.150 nan 0.000 0.413 5 V N -1.196 118.811 119.914 0.154 0.000 3.178 5 V HA 0.682 4.802 4.120 0.000 0.000 0.302 5 V C -1.608 174.561 176.094 0.125 0.000 1.262 5 V CA -0.163 62.223 62.300 0.144 0.000 1.030 5 V CB 1.865 33.705 31.823 0.029 0.000 1.074 5 V HN 1.848 nan 8.190 nan 0.000 0.438 6 C N 4.656 124.022 119.300 0.110 0.000 2.701 6 C HA 0.775 5.235 4.460 0.000 0.000 0.336 6 C C -1.099 173.906 174.990 0.024 0.000 1.123 6 C CA -0.296 58.773 59.018 0.086 0.000 1.326 6 C CB 0.836 28.687 27.740 0.185 0.000 1.833 6 C HN 0.843 nan 8.230 nan 0.000 0.473 7 V N 7.265 127.182 119.914 0.004 0.000 2.350 7 V HA 0.391 4.511 4.120 0.000 0.000 0.276 7 V C 0.075 176.163 176.094 -0.010 0.000 1.028 7 V CA -0.264 62.029 62.300 -0.012 0.000 0.860 7 V CB 1.333 33.146 31.823 -0.017 0.000 0.990 7 V HN 0.761 nan 8.190 nan 0.000 0.453 8 L N 6.171 127.388 121.223 -0.010 0.000 2.290 8 L HA 0.554 4.894 4.340 0.000 0.000 0.284 8 L C 0.087 176.944 176.870 -0.022 0.000 1.078 8 L CA -0.082 54.751 54.840 -0.011 0.000 0.815 8 L CB 0.857 42.918 42.059 0.004 0.000 1.162 8 L HN 0.609 nan 8.230 nan 0.000 0.435 9 K N 1.800 122.183 120.400 -0.028 0.000 2.532 9 K HA 0.795 5.115 4.320 0.000 0.000 0.265 9 K C -0.389 176.190 176.600 -0.035 0.000 0.948 9 K CA -0.729 55.540 56.287 -0.029 0.000 0.842 9 K CB 2.606 35.092 32.500 -0.024 0.000 1.392 9 K HN 0.673 nan 8.250 nan 0.000 0.436 10 G N -0.108 108.673 108.800 -0.033 0.000 2.846 10 G HA2 0.151 4.111 3.960 0.000 0.000 0.299 10 G HA3 0.151 4.111 3.960 0.000 0.000 0.299 10 G C -0.721 174.164 174.900 -0.025 0.000 1.242 10 G CA -0.383 44.696 45.100 -0.034 0.000 0.800 10 G HN 0.499 nan 8.290 nan 0.000 0.538 11 D N -0.272 120.114 120.400 -0.022 0.000 2.333 11 D HA 0.173 4.813 4.640 0.000 0.000 0.208 11 D C 1.439 177.732 176.300 -0.013 0.000 0.984 11 D CA 0.996 54.987 54.000 -0.015 0.000 0.873 11 D CB 0.676 41.469 40.800 -0.011 0.000 0.935 11 D HN 0.412 nan 8.370 nan 0.000 0.521 12 G N 0.866 109.657 108.800 -0.016 0.000 2.890 12 G HA2 0.303 4.263 3.960 0.000 0.000 0.189 12 G HA3 0.303 4.263 3.960 0.000 0.000 0.189 12 G C -1.709 173.180 174.900 -0.018 0.000 1.342 12 G CA -0.478 44.614 45.100 -0.013 0.000 1.026 12 G HN -0.101 nan 8.290 nan 0.000 0.579 13 P HA 0.152 nan 4.420 nan 0.000 0.255 13 P C 0.131 177.411 177.300 -0.033 0.000 1.248 13 P CA -0.003 63.083 63.100 -0.022 0.000 0.807 13 P CB 0.325 32.014 31.700 -0.019 0.000 1.150 14 V N 2.626 122.516 119.914 -0.041 0.000 2.521 14 V HA 0.120 4.240 4.120 0.000 0.000 0.286 14 V C 0.504 176.570 176.094 -0.047 0.000 1.034 14 V CA 0.422 62.688 62.300 -0.057 0.000 1.045 14 V CB -0.001 31.776 31.823 -0.076 0.000 0.974 14 V HN 0.333 nan 8.190 nan 0.000 0.480 15 Q N 3.916 123.689 119.800 -0.046 0.000 2.522 15 Q HA 0.858 5.199 4.340 0.000 0.000 0.285 15 Q C -0.561 175.416 176.000 -0.038 0.000 0.982 15 Q CA -0.750 55.031 55.803 -0.036 0.000 0.805 15 Q CB 2.574 31.293 28.738 -0.030 0.000 1.457 15 Q HN 0.863 nan 8.270 nan 0.000 0.394 16 G N 0.346 109.126 108.800 -0.033 0.000 2.322 16 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 16 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 16 G C -1.877 172.994 174.900 -0.047 0.000 1.369 16 G CA -0.897 44.178 45.100 -0.042 0.000 0.821 16 G HN 0.579 nan 8.290 nan 0.000 0.536 17 I N 0.857 121.380 120.570 -0.077 0.000 2.466 17 I HA 0.459 4.629 4.170 0.000 0.000 0.289 17 I C -0.750 175.255 176.117 -0.187 0.000 1.026 17 I CA -0.866 60.367 61.300 -0.112 0.000 1.078 17 I CB 1.921 39.845 38.000 -0.126 0.000 1.249 17 I HN 0.176 nan 8.210 nan 0.000 0.429 18 I N 5.621 126.086 120.570 -0.175 0.000 2.465 18 I HA 0.370 4.540 4.170 0.000 0.000 0.291 18 I C -0.410 175.465 176.117 -0.403 0.000 1.014 18 I CA -0.638 60.477 61.300 -0.309 0.000 1.093 18 I CB 1.692 39.590 38.000 -0.169 0.000 1.267 18 I HN 0.541 nan 8.210 nan 0.000 0.431 19 N N 5.971 124.261 118.700 -0.685 0.000 2.456 19 N HA 0.572 5.312 4.740 0.000 0.000 0.296 19 N C -1.237 173.955 175.510 -0.531 0.000 1.102 19 N CA -0.243 52.471 53.050 -0.561 0.000 0.924 19 N CB 2.112 40.060 38.487 -0.899 0.000 1.186 19 N HN 0.266 nan 8.380 nan 0.000 0.492 20 F N 0.378 120.290 119.950 -0.063 0.000 2.529 20 F HA 0.357 4.884 4.527 0.000 0.000 0.320 20 F C 0.149 175.996 175.800 0.078 0.000 1.118 20 F CA -0.750 57.270 58.000 0.034 0.000 0.915 20 F CB 1.937 40.950 39.000 0.021 0.000 1.161 20 F HN 0.196 nan 8.300 nan 0.000 0.445 21 E N 2.588 122.956 120.200 0.281 0.000 2.256 21 E HA 0.322 4.672 4.350 0.000 0.000 0.268 21 E C -1.457 175.247 176.600 0.174 0.000 0.877 21 E CA -1.036 55.491 56.400 0.212 0.000 0.757 21 E CB 2.957 32.787 29.700 0.217 0.000 1.183 21 E HN 0.533 nan 8.360 nan 0.000 0.418 22 Q N 3.504 123.384 119.800 0.133 0.000 2.397 22 Q HA 0.115 4.455 4.340 0.000 0.000 0.260 22 Q C 0.590 176.636 176.000 0.077 0.000 1.002 22 Q CA -0.353 55.513 55.803 0.104 0.000 0.716 22 Q CB 0.938 29.733 28.738 0.096 0.000 1.258 22 Q HN 0.628 nan 8.270 nan 0.000 0.477 23 K N 2.202 122.643 120.400 0.069 0.000 2.097 23 K HA -0.022 4.298 4.320 0.000 0.000 0.205 23 K C 0.302 176.927 176.600 0.042 0.000 1.050 23 K CA 0.856 57.175 56.287 0.052 0.000 0.938 23 K CB 0.344 32.871 32.500 0.045 0.000 0.718 23 K HN 0.399 nan 8.250 nan 0.000 0.442 24 E N 1.253 121.477 120.200 0.041 0.000 2.210 24 E HA 0.049 4.399 4.350 0.000 0.000 0.266 24 E C 0.119 176.739 176.600 0.033 0.000 0.883 24 E CA -0.164 56.256 56.400 0.032 0.000 0.761 24 E CB 1.971 31.688 29.700 0.028 0.000 1.156 24 E HN 0.150 nan 8.360 nan 0.000 0.412 25 S N 4.208 119.923 115.700 0.025 0.000 2.469 25 S HA -0.278 4.192 4.470 0.000 0.000 0.309 25 S C 0.786 175.398 174.600 0.021 0.000 1.209 25 S CA 2.497 60.709 58.200 0.020 0.000 1.281 25 S CB -0.332 62.875 63.200 0.012 0.000 1.265 25 S HN 0.763 nan 8.310 nan 0.000 0.452 26 N N 0.779 119.490 118.700 0.018 0.000 2.433 26 N HA 0.270 5.010 4.740 0.000 0.000 0.270 26 N C 0.312 175.839 175.510 0.029 0.000 1.354 26 N CA 0.283 53.343 53.050 0.018 0.000 0.889 26 N CB 0.898 39.383 38.487 -0.004 0.000 1.285 26 N HN 0.460 nan 8.380 nan 0.000 0.503 27 G N 1.881 110.703 108.800 0.037 0.000 2.611 27 G HA2 0.283 4.243 3.960 0.000 0.000 0.273 27 G HA3 0.283 4.243 3.960 0.000 0.000 0.273 27 G C -2.514 172.422 174.900 0.059 0.000 1.305 27 G CA -0.578 44.547 45.100 0.043 0.000 1.010 27 G HN -0.035 nan 8.290 nan 0.000 0.509 28 P HA 0.297 nan 4.420 nan 0.000 0.274 28 P C -0.560 176.800 177.300 0.100 0.000 1.237 28 P CA -0.443 62.704 63.100 0.079 0.000 0.793 28 P CB 1.119 32.860 31.700 0.068 0.000 0.977 29 V N 2.763 122.754 119.914 0.128 0.000 2.398 29 V HA 0.239 4.359 4.120 0.000 0.000 0.286 29 V C 0.507 176.705 176.094 0.174 0.000 1.026 29 V CA -0.562 61.841 62.300 0.171 0.000 0.868 29 V CB 0.887 32.845 31.823 0.224 0.000 0.982 29 V HN 0.404 nan 8.190 nan 0.000 0.443 30 K N 3.554 124.058 120.400 0.174 0.000 2.297 30 K HA 0.561 4.881 4.320 0.000 0.000 0.286 30 K C -0.954 175.758 176.600 0.188 0.000 1.053 30 K CA -0.345 56.046 56.287 0.173 0.000 0.940 30 K CB 1.601 34.202 32.500 0.168 0.000 1.019 30 K HN 0.459 nan 8.250 nan 0.000 0.475 31 V N 5.306 125.300 119.914 0.134 0.000 2.444 31 V HA 0.492 4.612 4.120 0.000 0.000 0.294 31 V C -0.575 175.564 176.094 0.077 0.000 1.022 31 V CA -0.808 61.457 62.300 -0.059 0.000 0.850 31 V CB 0.693 32.479 31.823 -0.061 0.000 0.992 31 V HN 0.829 nan 8.190 nan 0.000 0.426 32 W N 3.700 124.882 121.300 -0.197 0.000 3.137 32 W HA 0.876 5.536 4.660 0.000 0.000 0.324 32 W C -0.280 176.166 176.519 -0.121 0.000 1.253 32 W CA -0.394 56.876 57.345 -0.125 0.000 1.183 32 W CB 1.415 30.828 29.460 -0.079 0.000 1.424 32 W HN 0.968 nan 8.180 nan 0.000 0.566 33 G N 0.542 109.345 108.800 0.004 0.000 2.344 33 G HA2 0.397 4.357 3.960 0.000 0.000 0.282 33 G HA3 0.397 4.357 3.960 0.000 0.000 0.282 33 G C -1.967 172.907 174.900 -0.043 0.000 1.281 33 G CA -0.116 44.836 45.100 -0.248 0.000 0.877 33 G HN 0.977 nan 8.290 nan 0.000 0.494 34 S N -0.832 114.821 115.700 -0.078 0.000 2.557 34 S HA 0.782 5.252 4.470 0.000 0.000 0.291 34 S C -0.839 173.724 174.600 -0.062 0.000 1.116 34 S CA -0.686 57.490 58.200 -0.040 0.000 0.992 34 S CB 0.908 64.106 63.200 -0.004 0.000 1.028 34 S HN 0.708 nan 8.310 nan 0.000 0.484 35 I N 4.750 125.278 120.570 -0.069 0.000 2.465 35 I HA 0.490 4.660 4.170 0.000 0.000 0.291 35 I C -0.133 175.943 176.117 -0.068 0.000 1.014 35 I CA -0.768 60.490 61.300 -0.071 0.000 1.093 35 I CB 2.085 40.030 38.000 -0.091 0.000 1.267 35 I HN 0.677 nan 8.210 nan 0.000 0.431 36 K N 3.036 123.401 120.400 -0.058 0.000 2.313 36 K HA 0.826 5.146 4.320 0.000 0.000 0.235 36 K C 0.568 177.131 176.600 -0.061 0.000 1.035 36 K CA -0.545 55.710 56.287 -0.052 0.000 0.868 36 K CB 1.728 34.207 32.500 -0.034 0.000 1.232 36 K HN 0.718 nan 8.250 nan 0.000 0.459 37 G N 0.202 108.972 108.800 -0.050 0.000 2.143 37 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 37 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 37 G C -0.297 174.562 174.900 -0.069 0.000 0.991 37 G CA 0.270 45.342 45.100 -0.047 0.000 0.689 37 G HN 0.354 nan 8.290 nan 0.000 0.522 38 L N 1.150 122.312 121.223 -0.101 0.000 2.399 38 L HA 0.582 4.922 4.340 0.000 0.000 0.265 38 L C 1.553 178.410 176.870 -0.023 0.000 1.089 38 L CA -0.361 54.378 54.840 -0.168 0.000 0.802 38 L CB 1.076 42.923 42.059 -0.352 0.000 1.180 38 L HN 0.342 nan 8.230 nan 0.000 0.454 39 T N -1.640 112.966 114.554 0.087 0.000 2.926 39 T HA 0.066 4.416 4.350 0.000 0.000 0.307 39 T C 0.056 174.891 174.700 0.224 0.000 1.059 39 T CA -0.719 61.480 62.100 0.164 0.000 1.122 39 T CB 0.760 69.741 68.868 0.187 0.000 0.972 39 T HN 0.627 nan 8.240 nan 0.000 0.545 40 E N 0.998 121.266 120.200 0.115 0.000 2.452 40 E HA 0.380 4.730 4.350 0.000 0.000 0.261 40 E C 0.841 177.487 176.600 0.076 0.000 0.987 40 E CA 0.858 57.310 56.400 0.086 0.000 0.926 40 E CB -0.472 29.254 29.700 0.042 0.000 0.934 40 E HN 1.125 nan 8.360 nan 0.000 0.452 41 G N 2.496 111.332 108.800 0.060 0.000 2.396 41 G HA2 -0.167 3.793 3.960 0.000 0.000 0.254 41 G HA3 -0.167 3.793 3.960 0.000 0.000 0.254 41 G C -0.927 173.942 174.900 -0.051 0.000 1.248 41 G CA -0.538 44.555 45.100 -0.012 0.000 1.033 41 G HN 0.560 nan 8.290 nan 0.000 0.502 42 L N 1.372 122.505 121.223 -0.150 0.000 2.371 42 L HA 0.560 4.900 4.340 0.000 0.000 0.272 42 L C 0.176 176.817 176.870 -0.383 0.000 1.124 42 L CA -0.577 54.178 54.840 -0.142 0.000 0.816 42 L CB 0.974 42.984 42.059 -0.081 0.000 1.129 42 L HN 0.556 nan 8.230 nan 0.000 0.448 43 H N 1.702 120.787 119.070 0.024 0.000 2.782 43 H HA 0.221 4.777 4.556 -0.000 0.000 0.347 43 H C -0.011 175.369 175.328 0.086 0.000 1.038 43 H CA -0.653 55.433 56.048 0.063 0.000 1.255 43 H CB 1.959 31.750 29.762 0.049 0.000 1.623 43 H HN 0.763 nan 8.280 nan 0.000 0.525 44 G N 1.551 110.478 108.800 0.212 0.000 2.484 44 G HA2 0.196 4.156 3.960 0.000 0.000 0.235 44 G HA3 0.196 4.156 3.960 0.000 0.000 0.235 44 G C -0.983 173.982 174.900 0.109 0.000 1.282 44 G CA 0.184 45.346 45.100 0.103 0.000 0.857 44 G HN 0.388 nan 8.290 nan 0.000 0.571 45 F N 1.941 121.590 119.950 -0.500 0.000 2.730 45 F HA 0.479 5.006 4.527 0.000 0.000 0.335 45 F C -0.657 174.878 175.800 -0.442 0.000 1.212 45 F CA -0.903 56.906 58.000 -0.318 0.000 1.016 45 F CB 1.175 40.118 39.000 -0.095 0.000 1.290 45 F HN 0.658 nan 8.300 nan 0.000 0.495 46 H N 2.716 121.759 119.070 -0.044 0.000 2.980 46 H HA 0.665 5.221 4.556 0.000 0.000 0.367 46 H C -1.291 174.004 175.328 -0.055 0.000 1.206 46 H CA -1.359 54.625 56.048 -0.107 0.000 1.126 46 H CB 1.933 31.497 29.762 -0.330 0.000 1.838 46 H HN 0.234 nan 8.280 nan 0.000 0.552 47 V N 2.689 122.656 119.914 0.089 0.000 2.461 47 V HA 0.118 4.238 4.120 0.000 0.000 0.275 47 V C 0.190 176.377 176.094 0.155 0.000 1.047 47 V CA -0.262 62.097 62.300 0.097 0.000 0.955 47 V CB 0.122 31.976 31.823 0.051 0.000 0.988 47 V HN 0.714 nan 8.190 nan 0.000 0.471 48 H N 2.624 121.698 119.070 0.007 0.000 2.544 48 H HA 0.247 4.803 4.556 -0.000 0.000 0.342 48 H C 0.797 176.055 175.328 -0.116 0.000 1.185 48 H CA -0.519 55.540 56.048 0.018 0.000 1.264 48 H CB 2.332 32.126 29.762 0.052 0.000 1.607 48 H HN 0.735 nan 8.280 nan 0.000 0.550 49 E N 1.627 121.743 120.200 -0.141 0.000 2.077 49 E HA -0.105 4.245 4.350 0.000 0.000 0.193 49 E C -0.476 175.795 176.600 -0.549 0.000 0.989 49 E CA 1.094 57.217 56.400 -0.462 0.000 0.800 49 E CB 0.274 29.439 29.700 -0.891 0.000 0.746 49 E HN 0.241 nan 8.360 nan 0.000 0.452 50 F N -0.847 119.116 119.950 0.022 0.000 2.480 50 F HA 0.424 4.951 4.527 -0.000 0.000 0.329 50 F C 0.972 176.753 175.800 -0.033 0.000 1.091 50 F CA -0.885 57.105 58.000 -0.017 0.000 0.972 50 F CB 1.723 40.725 39.000 0.003 0.000 1.150 50 F HN -0.148 nan 8.300 nan 0.000 0.467 51 G N 0.964 109.840 108.800 0.127 0.000 3.574 51 G HA2 0.081 4.041 3.960 0.000 0.000 0.262 51 G HA3 0.081 4.041 3.960 0.000 0.000 0.262 51 G C -0.723 174.206 174.900 0.048 0.000 1.231 51 G CA -0.076 45.048 45.100 0.040 0.000 1.608 51 G HN 0.489 nan 8.290 nan 0.000 0.628 52 D N 0.166 120.616 120.400 0.084 0.000 2.453 52 D HA 0.107 4.747 4.640 0.000 0.000 0.238 52 D C 0.195 176.512 176.300 0.028 0.000 1.088 52 D CA -0.578 53.448 54.000 0.043 0.000 0.854 52 D CB 0.575 41.396 40.800 0.034 0.000 1.076 52 D HN 0.194 nan 8.370 nan 0.000 0.533 53 N N 2.484 121.187 118.700 0.005 0.000 2.238 53 N HA -0.059 4.681 4.740 0.000 0.000 0.222 53 N C 1.021 176.526 175.510 -0.008 0.000 1.133 53 N CA 0.105 53.153 53.050 -0.004 0.000 0.854 53 N CB 0.542 39.022 38.487 -0.012 0.000 1.041 53 N HN 0.413 nan 8.380 nan 0.000 0.510 54 T N -2.464 112.084 114.554 -0.010 0.000 2.881 54 T HA -0.019 4.331 4.350 0.000 0.000 0.270 54 T C 1.176 175.869 174.700 -0.011 0.000 1.068 54 T CA 0.939 63.030 62.100 -0.014 0.000 1.131 54 T CB -0.047 68.808 68.868 -0.021 0.000 0.871 54 T HN 0.176 nan 8.240 nan 0.000 0.479 55 A N 0.608 123.424 122.820 -0.007 0.000 2.985 55 A HA 0.740 5.060 4.320 0.000 0.000 0.303 55 A C 1.215 178.796 177.584 -0.004 0.000 1.048 55 A CA -0.034 52.000 52.037 -0.005 0.000 1.016 55 A CB -0.794 18.206 19.000 -0.001 0.000 1.118 55 A HN 1.087 nan 8.150 nan 0.000 0.529 56 G N -0.563 108.231 108.800 -0.010 0.000 2.574 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.282 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.282 56 G C 1.011 175.898 174.900 -0.021 0.000 1.257 56 G CA 0.180 45.270 45.100 -0.016 0.000 0.956 56 G HN 0.954 nan 8.290 nan 0.000 0.560 57 C N 0.286 119.565 119.300 -0.036 0.000 2.500 57 C HA 0.204 4.664 4.460 0.000 0.000 0.273 57 C C 3.012 177.981 174.990 -0.036 0.000 1.428 57 C CA 1.445 60.425 59.018 -0.063 0.000 1.766 57 C CB -1.529 26.142 27.740 -0.114 0.000 1.817 57 C HN 0.818 nan 8.230 nan 0.000 0.543 58 T N 1.809 116.361 114.554 -0.004 0.000 2.833 58 T HA -0.132 4.218 4.350 0.000 0.000 0.269 58 T C 1.878 176.615 174.700 0.061 0.000 1.054 58 T CA 1.948 64.067 62.100 0.031 0.000 1.135 58 T CB -0.319 68.567 68.868 0.029 0.000 0.869 58 T HN 0.767 nan 8.240 nan 0.000 0.466 59 S N 1.347 117.077 115.700 0.049 0.000 2.607 59 S HA 0.320 4.790 4.470 0.000 0.000 0.224 59 S C 2.113 176.807 174.600 0.157 0.000 0.969 59 S CA 0.337 58.583 58.200 0.076 0.000 0.927 59 S CB -0.314 62.904 63.200 0.029 0.000 0.772 59 S HN 0.484 nan 8.310 nan 0.000 0.533 60 A N 1.504 124.404 122.820 0.134 0.000 2.172 60 A HA 0.477 4.797 4.320 0.000 0.000 0.216 60 A C 1.580 179.349 177.584 0.309 0.000 1.154 60 A CA 0.688 52.836 52.037 0.185 0.000 0.701 60 A CB -1.271 17.749 19.000 0.033 0.000 0.789 60 A HN 1.396 nan 8.150 nan 0.000 0.465 61 G N -1.031 107.972 108.800 0.338 0.000 2.693 61 G HA2 -0.141 3.819 3.960 0.000 0.000 0.226 61 G HA3 -0.141 3.819 3.960 0.000 0.000 0.226 61 G C -2.597 172.458 174.900 0.258 0.000 1.354 61 G CA -0.245 45.048 45.100 0.323 0.000 0.873 61 G HN 0.478 nan 8.290 nan 0.000 0.562 62 P HA 0.295 nan 4.420 nan 0.000 0.293 62 P C -0.070 177.104 177.300 -0.211 0.000 1.304 62 P CA -0.483 62.580 63.100 -0.062 0.000 0.767 62 P CB 0.296 31.900 31.700 -0.160 0.000 1.247 63 H N -0.992 117.750 119.070 -0.545 0.000 2.897 63 H HA 0.018 4.574 4.556 0.000 0.000 0.347 63 H C 0.160 175.274 175.328 -0.356 0.000 1.068 63 H CA -0.506 55.198 56.048 -0.573 0.000 1.426 63 H CB -0.086 29.420 29.762 -0.426 0.000 1.410 63 H HN 0.353 nan 8.280 nan 0.000 0.597 64 F N 3.344 123.158 119.950 -0.228 0.000 2.590 64 F HA -0.091 4.436 4.527 -0.000 0.000 0.389 64 F C 0.422 176.097 175.800 -0.207 0.000 1.049 64 F CA -0.062 57.808 58.000 -0.216 0.000 1.199 64 F CB 0.193 39.099 39.000 -0.156 0.000 1.058 64 F HN 0.540 nan 8.300 nan 0.000 0.556 65 N N 8.153 126.548 118.700 -0.507 0.000 2.673 65 N HA 0.242 4.982 4.740 0.000 0.000 0.265 65 N C -2.069 173.182 175.510 -0.432 0.000 1.709 65 N CA -1.515 51.245 53.050 -0.483 0.000 0.792 65 N CB 0.464 38.688 38.487 -0.439 0.000 1.286 65 N HN 0.265 nan 8.380 nan 0.000 0.506 66 P HA -0.048 nan 4.420 nan 0.000 0.223 66 P C 0.820 178.008 177.300 -0.186 0.000 1.151 66 P CA 0.715 63.621 63.100 -0.322 0.000 0.787 66 P CB 0.570 32.071 31.700 -0.332 0.000 0.788 67 L N -0.633 120.467 121.223 -0.205 0.000 2.629 67 L HA 0.141 4.481 4.340 0.000 0.000 0.230 67 L C 0.376 177.205 176.870 -0.067 0.000 1.151 67 L CA -0.069 54.712 54.840 -0.098 0.000 0.924 67 L CB -0.733 41.277 42.059 -0.083 0.000 1.137 67 L HN -0.131 nan 8.230 nan 0.000 0.457 68 S N 0.724 116.377 115.700 -0.078 0.000 3.550 68 S HA -0.190 4.280 4.470 0.000 0.000 0.372 68 S C 0.536 175.134 174.600 -0.003 0.000 0.966 68 S CA 0.738 58.913 58.200 -0.041 0.000 1.229 68 S CB -1.146 62.036 63.200 -0.030 0.000 0.917 68 S HN 0.513 nan 8.310 nan 0.000 0.496 69 R N 0.282 120.800 120.500 0.032 0.000 2.705 69 R HA 0.548 4.888 4.340 0.000 0.000 0.246 69 R C 0.217 176.573 176.300 0.094 0.000 1.142 69 R CA -0.986 55.136 56.100 0.036 0.000 1.114 69 R CB 0.677 30.973 30.300 -0.007 0.000 1.256 69 R HN 0.129 nan 8.270 nan 0.000 0.536 70 K N 0.325 120.714 120.400 -0.018 0.000 2.126 70 K HA 0.107 4.427 4.320 0.000 0.000 0.257 70 K C -0.272 176.077 176.600 -0.417 0.000 1.007 70 K CA -0.434 55.808 56.287 -0.075 0.000 0.928 70 K CB 0.361 32.825 32.500 -0.059 0.000 1.013 70 K HN 0.401 nan 8.250 nan 0.000 0.473 71 H N -0.583 118.101 119.070 -0.643 0.000 2.897 71 H HA 0.316 4.872 4.556 -0.000 0.000 0.347 71 H C 0.178 175.296 175.328 -0.351 0.000 1.068 71 H CA 1.315 56.901 56.048 -0.770 0.000 1.426 71 H CB 0.396 29.941 29.762 -0.361 0.000 1.410 71 H HN 0.645 nan 8.280 nan 0.000 0.597 72 G N 1.627 109.861 108.800 -0.944 0.000 2.749 72 G HA2 0.493 4.453 3.960 0.000 0.000 0.300 72 G HA3 0.493 4.453 3.960 0.000 0.000 0.300 72 G C -0.484 174.102 174.900 -0.524 0.000 1.352 72 G CA -0.503 44.270 45.100 -0.544 0.000 0.789 72 G HN 0.879 nan 8.290 nan 0.000 0.509 73 G N -0.768 107.894 108.800 -0.230 0.000 2.504 73 G HA2 0.558 4.518 3.960 0.000 0.000 0.288 73 G HA3 0.558 4.518 3.960 0.000 0.000 0.288 73 G C -1.011 173.841 174.900 -0.081 0.000 1.182 73 G CA -0.979 44.056 45.100 -0.109 0.000 0.894 73 G HN 0.339 nan 8.290 nan 0.000 0.521 74 P HA -0.052 nan 4.420 nan 0.000 0.220 74 P C 1.083 178.382 177.300 -0.000 0.000 1.148 74 P CA 1.073 64.176 63.100 0.006 0.000 0.803 74 P CB 0.308 32.039 31.700 0.052 0.000 0.782 75 K N -0.720 119.677 120.400 -0.005 0.000 2.432 75 K HA 0.028 4.348 4.320 0.000 0.000 0.196 75 K C 0.418 177.008 176.600 -0.017 0.000 1.038 75 K CA 0.231 56.517 56.287 -0.003 0.000 0.986 75 K CB -0.157 32.343 32.500 0.000 0.000 0.782 75 K HN 0.214 nan 8.250 nan 0.000 0.485 76 D N 0.974 121.352 120.400 -0.037 0.000 2.304 76 D HA -0.029 4.611 4.640 0.000 0.000 0.247 76 D C 0.853 177.126 176.300 -0.044 0.000 1.089 76 D CA 0.065 54.036 54.000 -0.048 0.000 0.910 76 D CB 1.618 42.370 40.800 -0.079 0.000 1.199 76 D HN 0.091 nan 8.370 nan 0.000 0.426 77 E N 0.920 121.098 120.200 -0.036 0.000 2.107 77 E HA -0.185 4.165 4.350 0.000 0.000 0.191 77 E C 0.144 176.715 176.600 -0.048 0.000 0.982 77 E CA 0.642 57.024 56.400 -0.031 0.000 0.809 77 E CB 0.251 29.939 29.700 -0.020 0.000 0.756 77 E HN 0.274 nan 8.360 nan 0.000 0.459 78 E N 1.105 121.268 120.200 -0.062 0.000 1.941 78 E HA 0.101 4.451 4.350 0.000 0.000 0.275 78 E C -0.919 175.598 176.600 -0.139 0.000 1.113 78 E CA -0.223 56.127 56.400 -0.083 0.000 0.878 78 E CB 0.126 29.782 29.700 -0.074 0.000 1.070 78 E HN 0.270 nan 8.360 nan 0.000 0.399 79 R N 2.006 122.415 120.500 -0.151 0.000 2.734 79 R HA 0.436 4.776 4.340 0.000 0.000 0.271 79 R C -0.841 175.361 176.300 -0.164 0.000 1.021 79 R CA -0.954 55.007 56.100 -0.232 0.000 0.893 79 R CB 0.659 30.852 30.300 -0.178 0.000 1.244 79 R HN 0.373 nan 8.270 nan 0.000 0.464 80 H N -0.165 118.836 119.070 -0.115 0.000 2.690 80 H HA 0.079 4.635 4.556 -0.000 0.000 0.365 80 H C 1.111 176.337 175.328 -0.171 0.000 1.142 80 H CA -0.566 55.408 56.048 -0.124 0.000 1.417 80 H CB 1.598 31.349 29.762 -0.019 0.000 1.446 80 H HN 0.276 nan 8.280 nan 0.000 0.599 81 V N 2.548 122.355 119.914 -0.179 0.000 2.380 81 V HA -0.228 3.892 4.120 0.000 0.000 0.251 81 V C 2.231 178.306 176.094 -0.033 0.000 1.063 81 V CA 2.384 64.531 62.300 -0.256 0.000 1.055 81 V CB -0.648 30.790 31.823 -0.641 0.000 0.657 81 V HN 1.068 nan 8.190 nan 0.000 0.455 82 G N -0.813 108.013 108.800 0.044 0.000 3.026 82 G HA2 -0.044 3.916 3.960 0.000 0.000 0.208 82 G HA3 -0.044 3.916 3.960 0.000 0.000 0.208 82 G C 0.081 175.047 174.900 0.110 0.000 1.169 82 G CA -0.155 45.021 45.100 0.126 0.000 0.788 82 G HN 0.443 nan 8.290 nan 0.000 0.533 83 D N 0.891 121.356 120.400 0.107 0.000 2.383 83 D HA 0.171 4.811 4.640 0.000 0.000 0.245 83 D C 1.177 177.562 176.300 0.141 0.000 1.263 83 D CA 0.020 54.102 54.000 0.137 0.000 0.936 83 D CB 1.234 42.012 40.800 -0.036 0.000 1.053 83 D HN 0.124 nan 8.370 nan 0.000 0.507 84 L N 1.374 122.720 121.223 0.205 0.000 2.667 84 L HA 0.220 4.560 4.340 0.000 0.000 0.232 84 L C 1.567 178.573 176.870 0.227 0.000 1.138 84 L CA -0.146 54.817 54.840 0.205 0.000 0.921 84 L CB -0.262 41.935 42.059 0.231 0.000 1.180 84 L HN 0.556 nan 8.230 nan 0.000 0.487 85 G N 0.955 109.886 108.800 0.217 0.000 2.509 85 G HA2 -0.257 3.703 3.960 0.000 0.000 0.259 85 G HA3 -0.257 3.703 3.960 0.000 0.000 0.259 85 G C -0.199 174.801 174.900 0.168 0.000 1.169 85 G CA -0.381 44.825 45.100 0.175 0.000 0.953 85 G HN 0.279 nan 8.290 nan 0.000 0.563 86 N N 0.094 118.862 118.700 0.113 0.000 2.404 86 N HA 0.636 5.376 4.740 0.000 0.000 0.297 86 N C 0.050 175.556 175.510 -0.007 0.000 1.163 86 N CA 0.286 53.381 53.050 0.074 0.000 0.864 86 N CB 2.115 40.630 38.487 0.048 0.000 1.247 86 N HN 1.257 nan 8.380 nan 0.000 0.510 87 V N -1.698 118.171 119.914 -0.076 0.000 2.815 87 V HA 0.692 4.812 4.120 0.000 0.000 0.314 87 V C 0.030 176.100 176.094 -0.040 0.000 1.064 87 V CA -0.513 61.679 62.300 -0.180 0.000 0.952 87 V CB 1.649 33.188 31.823 -0.473 0.000 1.020 87 V HN 0.520 nan 8.190 nan 0.000 0.439 88 T N 3.217 117.747 114.554 -0.041 0.000 2.770 88 T HA 0.756 5.106 4.350 0.000 0.000 0.283 88 T C 0.065 174.777 174.700 0.019 0.000 0.988 88 T CA 0.099 62.206 62.100 0.013 0.000 0.957 88 T CB 1.241 70.106 68.868 -0.006 0.000 0.930 88 T HN 1.322 nan 8.240 nan 0.000 0.443 89 A N 3.477 126.345 122.820 0.080 0.000 2.309 89 A HA 0.634 4.954 4.320 0.000 0.000 0.298 89 A C 0.328 177.934 177.584 0.037 0.000 1.165 89 A CA -0.864 51.202 52.037 0.048 0.000 0.821 89 A CB 0.293 19.333 19.000 0.066 0.000 1.102 89 A HN 0.868 nan 8.150 nan 0.000 0.500 90 D N 1.137 121.546 120.400 0.015 0.000 2.440 90 D HA 0.107 4.747 4.640 0.000 0.000 0.269 90 D C 1.147 177.457 176.300 0.016 0.000 1.249 90 D CA -0.167 53.840 54.000 0.012 0.000 1.055 90 D CB 0.363 41.165 40.800 0.003 0.000 1.104 90 D HN 0.534 nan 8.370 nan 0.000 0.561 91 K N -0.966 119.441 120.400 0.011 0.000 2.360 91 K HA -0.132 4.188 4.320 0.000 0.000 0.201 91 K C -0.050 176.557 176.600 0.010 0.000 1.046 91 K CA 1.088 57.382 56.287 0.012 0.000 0.945 91 K CB -0.193 32.312 32.500 0.008 0.000 0.750 91 K HN 0.250 nan 8.250 nan 0.000 0.464 92 D N 0.719 121.123 120.400 0.006 0.000 2.340 92 D HA 0.082 4.722 4.640 0.000 0.000 0.217 92 D C 0.656 176.956 176.300 0.000 0.000 1.081 92 D CA 0.733 54.735 54.000 0.003 0.000 0.842 92 D CB 0.699 41.499 40.800 0.000 0.000 0.934 92 D HN 0.519 nan 8.370 nan 0.000 0.511 93 G N 0.645 109.447 108.800 0.004 0.000 2.147 93 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 93 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 93 G C 0.189 175.076 174.900 -0.023 0.000 1.005 93 G CA 0.043 45.142 45.100 -0.002 0.000 0.713 93 G HN 0.273 nan 8.290 nan 0.000 0.515 94 V N 0.412 120.316 119.914 -0.017 0.000 2.398 94 V HA 0.784 4.904 4.120 0.000 0.000 0.286 94 V C 0.568 176.643 176.094 -0.031 0.000 1.026 94 V CA -0.221 62.062 62.300 -0.027 0.000 0.868 94 V CB 1.716 33.529 31.823 -0.016 0.000 0.982 94 V HN 1.147 nan 8.190 nan 0.000 0.443 95 A N 3.336 126.123 122.820 -0.055 0.000 2.256 95 A HA 0.537 4.857 4.320 0.000 0.000 0.317 95 A C -0.252 177.293 177.584 -0.065 0.000 1.318 95 A CA -0.556 51.440 52.037 -0.068 0.000 0.894 95 A CB 0.141 19.071 19.000 -0.116 0.000 1.165 95 A HN 0.763 nan 8.150 nan 0.000 0.525 96 D N 3.107 123.485 120.400 -0.037 0.000 2.483 96 D HA 0.217 4.857 4.640 0.000 0.000 0.220 96 D C 0.102 176.395 176.300 -0.012 0.000 1.173 96 D CA 0.299 54.297 54.000 -0.003 0.000 0.964 96 D CB 0.989 41.798 40.800 0.015 0.000 1.046 96 D HN 0.231 nan 8.370 nan 0.000 0.517 97 V N 1.614 121.503 119.914 -0.041 0.000 2.655 97 V HA 0.132 4.252 4.120 0.000 0.000 0.300 97 V C 0.802 176.913 176.094 0.028 0.000 1.044 97 V CA 0.318 62.564 62.300 -0.090 0.000 1.095 97 V CB 1.352 33.047 31.823 -0.214 0.000 0.952 97 V HN 0.411 nan 8.190 nan 0.000 0.485 98 S N 5.886 121.591 115.700 0.009 0.000 2.511 98 S HA 0.627 5.097 4.470 0.000 0.000 0.233 98 S C -1.051 173.576 174.600 0.045 0.000 1.104 98 S CA -0.492 57.744 58.200 0.060 0.000 1.129 98 S CB 0.142 63.360 63.200 0.031 0.000 1.159 98 S HN 0.539 nan 8.310 nan 0.000 0.451 99 I N 2.868 123.484 120.570 0.077 0.000 2.785 99 I HA 0.543 4.713 4.170 0.000 0.000 0.302 99 I C -0.356 175.819 176.117 0.097 0.000 1.069 99 I CA -0.662 60.690 61.300 0.086 0.000 1.045 99 I CB 2.281 40.357 38.000 0.126 0.000 1.236 99 I HN 0.555 nan 8.210 nan 0.000 0.429 100 E N 3.754 124.006 120.200 0.088 0.000 2.224 100 E HA 0.413 4.763 4.350 0.000 0.000 0.265 100 E C -1.886 174.772 176.600 0.097 0.000 0.878 100 E CA -0.545 55.910 56.400 0.092 0.000 0.759 100 E CB 2.067 31.807 29.700 0.067 0.000 1.164 100 E HN 0.559 nan 8.360 nan 0.000 0.414 101 D N 1.414 121.884 120.400 0.117 0.000 2.738 101 D HA 0.231 4.871 4.640 0.000 0.000 0.237 101 D C -0.377 175.987 176.300 0.107 0.000 1.123 101 D CA -0.517 53.550 54.000 0.112 0.000 0.856 101 D CB 1.672 42.554 40.800 0.137 0.000 1.552 101 D HN 0.274 nan 8.370 nan 0.000 0.480 102 S N 1.143 116.897 115.700 0.090 0.000 2.593 102 S HA 0.163 4.633 4.470 0.000 0.000 0.236 102 S C 0.908 175.571 174.600 0.105 0.000 0.991 102 S CA -0.336 57.917 58.200 0.088 0.000 0.963 102 S CB 0.426 63.665 63.200 0.065 0.000 0.865 102 S HN 0.289 nan 8.310 nan 0.000 0.488 103 V N 1.943 121.928 119.914 0.117 0.000 2.788 103 V HA 0.288 4.408 4.120 0.000 0.000 0.241 103 V C 1.195 177.411 176.094 0.203 0.000 1.083 103 V CA 0.266 62.658 62.300 0.153 0.000 1.103 103 V CB -0.304 31.566 31.823 0.079 0.000 0.800 103 V HN 0.687 nan 8.190 nan 0.000 0.476 104 I N -0.883 119.781 120.570 0.157 0.000 2.938 104 I HA 0.463 4.633 4.170 0.000 0.000 0.285 104 I C 0.177 176.400 176.117 0.177 0.000 1.182 104 I CA 0.605 62.012 61.300 0.177 0.000 1.388 104 I CB 0.644 38.740 38.000 0.160 0.000 1.390 104 I HN 0.117 nan 8.210 nan 0.000 0.600 105 S N 2.701 118.499 115.700 0.163 0.000 2.607 105 S HA 0.555 5.025 4.470 0.000 0.000 0.273 105 S C -0.084 174.547 174.600 0.052 0.000 1.148 105 S CA -0.908 57.359 58.200 0.112 0.000 0.833 105 S CB 1.621 64.888 63.200 0.111 0.000 1.130 105 S HN 0.695 nan 8.310 nan 0.000 0.470 106 L N 2.405 123.647 121.223 0.032 0.000 2.700 106 L HA 0.364 4.704 4.340 0.000 0.000 0.234 106 L C 0.349 177.217 176.870 -0.003 0.000 1.156 106 L CA -0.056 54.778 54.840 -0.011 0.000 0.946 106 L CB -0.128 41.932 42.059 0.003 0.000 1.216 106 L HN 0.681 nan 8.230 nan 0.000 0.493 107 S N -1.762 113.949 115.700 0.017 0.000 2.588 107 S HA 0.796 5.266 4.470 0.000 0.000 0.269 107 S C -0.088 174.528 174.600 0.027 0.000 1.157 107 S CA -0.093 58.116 58.200 0.014 0.000 0.824 107 S CB 2.108 65.315 63.200 0.011 0.000 1.126 107 S HN 0.341 nan 8.310 nan 0.000 0.464 108 G N 1.642 110.455 108.800 0.021 0.000 2.642 108 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 108 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 108 G C -0.045 174.894 174.900 0.065 0.000 1.338 108 G CA 0.571 45.684 45.100 0.021 0.000 0.883 108 G HN 0.805 nan 8.290 nan 0.000 0.570 109 D N -0.274 120.166 120.400 0.066 0.000 2.178 109 D HA -0.012 4.628 4.640 0.000 0.000 0.202 109 D C 1.759 178.292 176.300 0.389 0.000 0.974 109 D CA 1.580 55.678 54.000 0.164 0.000 0.841 109 D CB -0.225 40.639 40.800 0.105 0.000 0.953 109 D HN 0.643 nan 8.370 nan 0.000 0.478 110 H N -0.940 118.211 119.070 0.135 0.000 2.519 110 H HA 0.194 4.750 4.556 -0.000 0.000 0.289 110 H C 0.348 175.831 175.328 0.260 0.000 1.040 110 H CA -0.851 55.328 56.048 0.219 0.000 1.165 110 H CB 0.277 30.104 29.762 0.107 0.000 1.462 110 H HN 0.031 nan 8.280 nan 0.000 0.555 111 C N 2.285 121.741 119.300 0.260 0.000 2.634 111 C HA 0.021 4.481 4.460 0.000 0.000 0.418 111 C C 2.005 176.950 174.990 -0.074 0.000 1.373 111 C CA -0.162 58.902 59.018 0.076 0.000 1.756 111 C CB -1.202 26.550 27.740 0.019 0.000 2.589 111 C HN 0.693 nan 8.230 nan 0.000 0.602 112 I N 4.166 124.645 120.570 -0.152 0.000 4.018 112 I HA 0.367 4.537 4.170 0.000 0.000 0.337 112 I C 0.492 176.413 176.117 -0.327 0.000 1.327 112 I CA -0.172 60.940 61.300 -0.315 0.000 1.100 112 I CB -0.347 37.490 38.000 -0.273 0.000 1.025 112 I HN 0.464 nan 8.210 nan 0.000 0.396 113 I N 3.505 123.927 120.570 -0.246 0.000 2.618 113 I HA 0.166 4.336 4.170 0.000 0.000 0.284 113 I C 1.489 177.497 176.117 -0.181 0.000 1.146 113 I CA 1.407 62.584 61.300 -0.205 0.000 1.425 113 I CB 0.632 38.547 38.000 -0.141 0.000 1.383 113 I HN 0.558 nan 8.210 nan 0.000 0.562 114 G N 5.100 113.808 108.800 -0.153 0.000 2.175 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 114 G C 0.423 175.244 174.900 -0.132 0.000 0.982 114 G CA -0.280 44.750 45.100 -0.117 0.000 0.641 114 G HN 0.598 nan 8.290 nan 0.000 0.527 115 R N -0.550 119.832 120.500 -0.196 0.000 2.867 115 R HA 0.720 5.060 4.340 0.000 0.000 0.227 115 R C -0.642 175.580 176.300 -0.130 0.000 1.372 115 R CA -0.357 55.621 56.100 -0.202 0.000 1.083 115 R CB 0.677 30.749 30.300 -0.380 0.000 1.596 115 R HN 0.103 nan 8.270 nan 0.000 0.522 116 T N 1.604 116.109 114.554 -0.081 0.000 2.792 116 T HA 0.298 4.648 4.350 0.000 0.000 0.280 116 T C -0.968 173.710 174.700 -0.036 0.000 0.990 116 T CA -0.592 61.480 62.100 -0.046 0.000 0.960 116 T CB 1.135 69.991 68.868 -0.021 0.000 0.939 116 T HN 0.152 nan 8.240 nan 0.000 0.439 117 L N 5.413 126.604 121.223 -0.054 0.000 2.305 117 L HA 0.683 5.023 4.340 0.000 0.000 0.281 117 L C -0.914 175.889 176.870 -0.113 0.000 1.085 117 L CA -0.050 54.741 54.840 -0.082 0.000 0.813 117 L CB 0.776 42.808 42.059 -0.045 0.000 1.157 117 L HN 0.418 nan 8.230 nan 0.000 0.436 118 V N 5.581 125.412 119.914 -0.139 0.000 2.656 118 V HA 0.534 4.654 4.120 0.000 0.000 0.307 118 V C -0.648 175.395 176.094 -0.086 0.000 1.051 118 V CA -0.792 61.396 62.300 -0.188 0.000 0.893 118 V CB 1.937 33.515 31.823 -0.409 0.000 0.999 118 V HN 0.570 nan 8.190 nan 0.000 0.426 119 V N 4.445 124.330 119.914 -0.049 0.000 2.513 119 V HA 0.613 4.733 4.120 0.000 0.000 0.299 119 V C -0.583 175.487 176.094 -0.040 0.000 1.035 119 V CA -0.198 62.169 62.300 0.111 0.000 0.889 119 V CB 1.566 33.487 31.823 0.162 0.000 0.988 119 V HN 0.924 nan 8.190 nan 0.000 0.440 120 H N 3.362 122.522 119.070 0.151 0.000 2.595 120 H HA 0.323 4.879 4.556 -0.000 0.000 0.346 120 H C 0.611 176.094 175.328 0.257 0.000 1.181 120 H CA 0.053 56.207 56.048 0.176 0.000 1.242 120 H CB 2.149 32.034 29.762 0.205 0.000 1.652 120 H HN 0.861 nan 8.280 nan 0.000 0.548 121 E N 1.194 121.599 120.200 0.341 0.000 2.085 121 E HA -0.114 4.236 4.350 0.000 0.000 0.194 121 E C -0.346 176.411 176.600 0.263 0.000 0.994 121 E CA 1.281 57.850 56.400 0.281 0.000 0.801 121 E CB 0.360 30.172 29.700 0.186 0.000 0.743 121 E HN 0.415 nan 8.360 nan 0.000 0.453 122 K N -0.785 119.725 120.400 0.184 0.000 2.349 122 K HA 0.575 4.895 4.320 0.000 0.000 0.243 122 K C -0.862 175.740 176.600 0.004 0.000 1.058 122 K CA -0.600 55.703 56.287 0.028 0.000 0.871 122 K CB 1.511 34.035 32.500 0.040 0.000 1.337 122 K HN 0.045 nan 8.250 nan 0.000 0.469 123 A N 1.117 123.905 122.820 -0.054 0.000 2.445 123 A HA 0.024 4.344 4.320 0.000 0.000 0.242 123 A C -0.233 177.377 177.584 0.045 0.000 1.075 123 A CA 0.080 52.107 52.037 -0.017 0.000 0.777 123 A CB 0.016 18.998 19.000 -0.029 0.000 1.013 123 A HN 0.655 nan 8.150 nan 0.000 0.493 124 D N 1.016 121.470 120.400 0.090 0.000 2.312 124 D HA 0.141 4.781 4.640 0.000 0.000 0.252 124 D C 0.202 176.579 176.300 0.128 0.000 1.150 124 D CA -0.160 53.933 54.000 0.156 0.000 0.870 124 D CB 1.025 41.998 40.800 0.288 0.000 1.153 124 D HN 0.530 nan 8.370 nan 0.000 0.457 125 D N 3.700 124.169 120.400 0.114 0.000 2.328 125 D HA -0.044 4.596 4.640 0.000 0.000 0.226 125 D C 1.171 177.530 176.300 0.098 0.000 1.066 125 D CA -0.143 53.906 54.000 0.082 0.000 0.861 125 D CB -0.566 40.265 40.800 0.052 0.000 0.912 125 D HN 0.550 nan 8.370 nan 0.000 0.521 126 L N -1.124 120.197 121.223 0.163 0.000 4.001 126 L HA -0.236 4.104 4.340 0.000 0.000 0.413 126 L C 1.310 178.203 176.870 0.038 0.000 1.185 126 L CA 0.249 55.138 54.840 0.082 0.000 0.963 126 L CB -2.146 39.932 42.059 0.032 0.000 1.976 126 L HN 0.437 nan 8.230 nan 0.000 0.939 127 G N -0.567 108.319 108.800 0.144 0.000 2.159 127 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 127 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 127 G C 0.539 175.459 174.900 0.033 0.000 0.977 127 G CA 0.579 45.732 45.100 0.089 0.000 0.652 127 G HN 0.509 nan 8.290 nan 0.000 0.531 128 K N 0.139 120.559 120.400 0.033 0.000 2.440 128 K HA 0.366 4.686 4.320 0.000 0.000 0.206 128 K C 1.993 178.603 176.600 0.016 0.000 1.025 128 K CA 0.343 56.639 56.287 0.016 0.000 1.135 128 K CB 0.580 33.087 32.500 0.012 0.000 0.856 128 K HN 0.266 nan 8.250 nan 0.000 0.502 129 G N 0.131 108.943 108.800 0.020 0.000 3.042 129 G HA2 0.084 4.044 3.960 0.000 0.000 0.212 129 G HA3 0.084 4.044 3.960 0.000 0.000 0.212 129 G C 0.974 175.878 174.900 0.007 0.000 1.166 129 G CA 0.268 45.376 45.100 0.013 0.000 0.767 129 G HN 0.363 nan 8.290 nan 0.000 0.546 130 G N 0.220 109.023 108.800 0.005 0.000 2.168 130 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 130 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 130 G C 0.178 175.078 174.900 -0.001 0.000 0.997 130 G CA 0.638 45.739 45.100 0.001 0.000 0.708 130 G HN 1.024 nan 8.290 nan 0.000 0.520 131 N N -1.421 117.278 118.700 -0.002 0.000 2.577 131 N HA 0.519 5.259 4.740 0.000 0.000 0.285 131 N C 0.591 176.096 175.510 -0.008 0.000 1.309 131 N CA -0.585 52.462 53.050 -0.005 0.000 0.798 131 N CB 0.659 39.143 38.487 -0.005 0.000 1.463 131 N HN 0.034 nan 8.380 nan 0.000 0.518 132 E N -0.701 119.493 120.200 -0.011 0.000 2.153 132 E HA -0.212 4.138 4.350 0.000 0.000 0.194 132 E C 0.672 177.257 176.600 -0.025 0.000 0.988 132 E CA 0.960 57.351 56.400 -0.014 0.000 0.811 132 E CB 0.130 29.822 29.700 -0.014 0.000 0.746 132 E HN 0.669 nan 8.360 nan 0.000 0.466 133 E N 0.172 120.355 120.200 -0.028 0.000 2.110 133 E HA -0.163 4.187 4.350 0.000 0.000 0.193 133 E C 1.920 178.481 176.600 -0.065 0.000 0.988 133 E CA 1.203 57.574 56.400 -0.049 0.000 0.804 133 E CB -0.273 29.403 29.700 -0.039 0.000 0.745 133 E HN 0.054 nan 8.360 nan 0.000 0.458 134 S N -0.959 114.721 115.700 -0.034 0.000 2.383 134 S HA -0.147 4.323 4.470 0.000 0.000 0.229 134 S C 1.684 176.293 174.600 0.016 0.000 1.030 134 S CA 1.888 60.082 58.200 -0.011 0.000 1.002 134 S CB -0.553 62.655 63.200 0.015 0.000 0.829 134 S HN 0.531 nan 8.310 nan 0.000 0.467 135 T N -1.360 113.197 114.554 0.006 0.000 3.235 135 T HA 0.358 4.708 4.350 0.000 0.000 0.251 135 T C 1.045 175.757 174.700 0.020 0.000 1.060 135 T CA -0.243 61.874 62.100 0.028 0.000 0.949 135 T CB 0.151 69.020 68.868 0.002 0.000 1.020 135 T HN 0.394 nan 8.240 nan 0.000 0.564 136 K N 1.170 121.539 120.400 -0.053 0.000 2.312 136 K HA 0.115 4.435 4.320 0.000 0.000 0.206 136 K C 2.031 178.408 176.600 -0.372 0.000 1.121 136 K CA 0.991 57.218 56.287 -0.100 0.000 0.923 136 K CB 0.388 32.815 32.500 -0.123 0.000 1.162 136 K HN 0.405 nan 8.250 nan 0.000 0.478 137 T N -3.256 110.998 114.554 -0.499 0.000 3.058 137 T HA 0.235 4.585 4.350 0.000 0.000 0.278 137 T C 1.239 175.521 174.700 -0.696 0.000 0.974 137 T CA 0.428 62.117 62.100 -0.685 0.000 0.893 137 T CB 1.013 69.673 68.868 -0.346 0.000 1.138 137 T HN 0.326 nan 8.240 nan 0.000 0.529 138 G N 2.665 111.113 108.800 -0.588 0.000 2.155 138 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 138 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 138 G C 0.405 175.264 174.900 -0.068 0.000 0.983 138 G CA 0.162 45.155 45.100 -0.179 0.000 0.676 138 G HN 0.691 nan 8.290 nan 0.000 0.528 139 N N -2.133 116.508 118.700 -0.097 0.000 2.735 139 N HA -0.251 4.489 4.740 0.000 0.000 0.248 139 N C 1.274 176.777 175.510 -0.012 0.000 1.083 139 N CA 1.398 54.425 53.050 -0.038 0.000 0.703 139 N CB -1.325 37.155 38.487 -0.012 0.000 1.005 139 N HN 1.549 nan 8.380 nan 0.000 0.550 140 A N -0.188 122.608 122.820 -0.040 0.000 2.251 140 A HA 0.468 4.788 4.320 0.000 0.000 0.209 140 A C 1.538 179.178 177.584 0.094 0.000 1.187 140 A CA 1.426 53.458 52.037 -0.009 0.000 0.823 140 A CB -0.101 18.817 19.000 -0.137 0.000 0.846 140 A HN 1.128 nan 8.150 nan 0.000 0.486 141 G N -0.143 108.718 108.800 0.100 0.000 2.598 141 G HA2 -0.120 3.840 3.960 0.000 0.000 0.244 141 G HA3 -0.120 3.840 3.960 0.000 0.000 0.244 141 G C 0.419 175.493 174.900 0.291 0.000 1.302 141 G CA 0.274 45.471 45.100 0.161 0.000 0.903 141 G HN 1.754 nan 8.290 nan 0.000 0.575 142 S N -0.360 115.470 115.700 0.217 0.000 2.608 142 S HA 0.543 5.013 4.470 0.000 0.000 0.261 142 S C 0.522 175.216 174.600 0.155 0.000 1.314 142 S CA 0.344 58.654 58.200 0.182 0.000 0.992 142 S CB 0.868 64.128 63.200 0.099 0.000 0.935 142 S HN 0.828 nan 8.310 nan 0.000 0.564 143 R N 1.413 121.915 120.500 0.003 0.000 2.205 143 R HA 0.324 4.664 4.340 0.000 0.000 0.342 143 R C 0.452 176.684 176.300 -0.114 0.000 1.058 143 R CA -0.261 55.720 56.100 -0.198 0.000 0.904 143 R CB 0.184 30.359 30.300 -0.208 0.000 1.089 143 R HN 0.630 nan 8.270 nan 0.000 0.471 144 L N 1.284 122.443 121.223 -0.107 0.000 2.209 144 L HA 0.209 4.549 4.340 0.000 0.000 0.207 144 L C 0.863 177.691 176.870 -0.070 0.000 1.094 144 L CA 0.520 55.326 54.840 -0.058 0.000 0.790 144 L CB 0.037 42.072 42.059 -0.040 0.000 0.932 144 L HN 0.605 nan 8.230 nan 0.000 0.447 145 A N -0.918 121.846 122.820 -0.093 0.000 2.612 145 A HA 0.625 4.945 4.320 0.000 0.000 0.293 145 A C -1.220 176.309 177.584 -0.090 0.000 1.075 145 A CA -0.508 51.485 52.037 -0.074 0.000 0.680 145 A CB 1.424 20.393 19.000 -0.052 0.000 1.279 145 A HN 0.234 nan 8.150 nan 0.000 0.411 146 C N -0.831 118.426 119.300 -0.073 0.000 3.311 146 C HA 1.038 5.498 4.460 0.000 0.000 0.325 146 C C -0.005 174.955 174.990 -0.049 0.000 1.352 146 C CA 0.083 59.053 59.018 -0.081 0.000 1.308 146 C CB 1.201 28.867 27.740 -0.124 0.000 1.619 146 C HN 2.473 nan 8.230 nan 0.000 0.469 147 G N 0.319 109.094 108.800 -0.041 0.000 2.720 147 G HA2 0.626 4.586 3.960 0.000 0.000 0.295 147 G HA3 0.626 4.586 3.960 0.000 0.000 0.295 147 G C -1.520 173.363 174.900 -0.028 0.000 1.437 147 G CA -0.488 44.596 45.100 -0.026 0.000 0.886 147 G HN 1.330 nan 8.290 nan 0.000 0.509 148 V N 1.504 121.401 119.914 -0.028 0.000 2.614 148 V HA 0.259 4.379 4.120 0.000 0.000 0.291 148 V C 0.603 176.668 176.094 -0.049 0.000 1.049 148 V CA -0.247 62.029 62.300 -0.040 0.000 1.038 148 V CB 1.193 32.995 31.823 -0.034 0.000 0.980 148 V HN 0.536 nan 8.190 nan 0.000 0.481 149 I N 4.306 124.821 120.570 -0.091 0.000 2.379 149 I HA 0.438 4.608 4.170 0.000 0.000 0.290 149 I C 0.962 177.009 176.117 -0.116 0.000 1.063 149 I CA 0.578 61.800 61.300 -0.130 0.000 1.351 149 I CB 0.610 38.431 38.000 -0.297 0.000 1.410 149 I HN 0.746 nan 8.210 nan 0.000 0.505 150 G N 6.391 115.151 108.800 -0.068 0.000 2.511 150 G HA2 0.686 4.646 3.960 0.000 0.000 0.318 150 G HA3 0.686 4.646 3.960 0.000 0.000 0.318 150 G C -0.474 174.401 174.900 -0.041 0.000 1.210 150 G CA -0.846 44.224 45.100 -0.052 0.000 0.969 150 G HN 0.468 nan 8.290 nan 0.000 0.484 151 I N 1.027 121.577 120.570 -0.034 0.000 2.648 151 I HA 0.373 4.543 4.170 0.000 0.000 0.284 151 I C 0.884 177.002 176.117 0.001 0.000 1.153 151 I CA 0.230 61.520 61.300 -0.017 0.000 1.426 151 I CB 1.088 39.078 38.000 -0.017 0.000 1.381 151 I HN 0.547 nan 8.210 nan 0.000 0.571 152 A N 6.094 128.924 122.820 0.017 0.000 2.437 152 A HA 0.795 5.115 4.320 0.000 0.000 0.288 152 A C -0.823 176.779 177.584 0.030 0.000 1.201 152 A CA -0.620 51.432 52.037 0.025 0.000 0.795 152 A CB 1.668 20.690 19.000 0.037 0.000 1.359 152 A HN 0.726 nan 8.150 nan 0.000 0.435 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481