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 3gzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 T N 0.541 115.120 114.554 0.042 0.000 2.990 2 T HA 0.306 4.656 4.350 0.000 0.000 0.250 2 T C 0.508 175.265 174.700 0.094 0.000 1.041 2 T CA 1.232 63.370 62.100 0.064 0.000 1.010 2 T CB -0.317 68.587 68.868 0.059 0.000 1.003 2 T HN 0.577 nan 8.240 nan 0.000 0.499 3 K N 0.608 121.056 120.400 0.081 0.000 2.469 3 K HA 0.771 5.092 4.320 0.000 0.000 0.254 3 K C -1.433 175.208 176.600 0.068 0.000 0.939 3 K CA -0.786 55.565 56.287 0.106 0.000 0.812 3 K CB 2.422 34.988 32.500 0.110 0.000 1.301 3 K HN 0.132 nan 8.250 nan 0.000 0.433 4 A N 1.178 124.058 122.820 0.100 0.000 2.569 4 A HA 0.856 5.176 4.320 0.000 0.000 0.290 4 A C -1.711 175.967 177.584 0.156 0.000 1.136 4 A CA -0.698 51.371 52.037 0.054 0.000 0.710 4 A CB 2.037 20.965 19.000 -0.121 0.000 1.303 4 A HN 0.394 nan 8.150 nan 0.000 0.413 5 V N -1.055 118.927 119.914 0.114 0.000 3.120 5 V HA 0.678 4.799 4.120 0.000 0.000 0.303 5 V C -1.565 174.599 176.094 0.117 0.000 1.238 5 V CA -0.250 62.118 62.300 0.113 0.000 1.008 5 V CB 1.858 33.687 31.823 0.010 0.000 1.064 5 V HN 1.756 nan 8.190 nan 0.000 0.434 6 C N 5.007 124.378 119.300 0.117 0.000 2.551 6 C HA 0.770 5.230 4.460 0.000 0.000 0.332 6 C C -0.936 174.075 174.990 0.035 0.000 1.139 6 C CA -0.324 58.751 59.018 0.095 0.000 1.328 6 C CB 0.835 28.694 27.740 0.198 0.000 1.903 6 C HN 0.812 nan 8.230 nan 0.000 0.459 7 V N 7.185 127.107 119.914 0.015 0.000 2.350 7 V HA 0.424 4.544 4.120 0.000 0.000 0.276 7 V C -0.227 175.868 176.094 0.003 0.000 1.028 7 V CA -0.262 62.038 62.300 0.001 0.000 0.860 7 V CB 1.133 32.952 31.823 -0.007 0.000 0.990 7 V HN 0.700 nan 8.190 nan 0.000 0.453 8 L N 6.556 127.781 121.223 0.004 0.000 2.292 8 L HA 0.573 4.913 4.340 0.000 0.000 0.284 8 L C 0.245 177.108 176.870 -0.012 0.000 1.065 8 L CA 0.400 55.242 54.840 0.002 0.000 0.806 8 L CB 0.805 42.876 42.059 0.020 0.000 1.175 8 L HN 0.539 nan 8.230 nan 0.000 0.431 9 K N 1.347 121.736 120.400 -0.018 0.000 2.512 9 K HA 0.861 5.181 4.320 0.000 0.000 0.263 9 K C -0.438 176.144 176.600 -0.029 0.000 0.966 9 K CA -0.871 55.403 56.287 -0.022 0.000 0.851 9 K CB 2.734 35.223 32.500 -0.019 0.000 1.395 9 K HN 0.716 nan 8.250 nan 0.000 0.440 10 G N -0.137 108.646 108.800 -0.029 0.000 2.911 10 G HA2 0.163 4.124 3.960 0.000 0.000 0.299 10 G HA3 0.163 4.124 3.960 0.000 0.000 0.299 10 G C -0.601 174.285 174.900 -0.025 0.000 1.283 10 G CA -0.378 44.703 45.100 -0.032 0.000 0.805 10 G HN 0.480 nan 8.290 nan 0.000 0.548 11 D N -0.362 120.024 120.400 -0.023 0.000 2.323 11 D HA 0.144 4.785 4.640 0.000 0.000 0.209 11 D C 1.508 177.800 176.300 -0.014 0.000 0.973 11 D CA 1.092 55.082 54.000 -0.016 0.000 0.874 11 D CB 0.480 41.273 40.800 -0.013 0.000 0.930 11 D HN 0.414 nan 8.370 nan 0.000 0.521 12 G N 0.679 109.469 108.800 -0.017 0.000 2.940 12 G HA2 0.321 4.281 3.960 0.000 0.000 0.164 12 G HA3 0.321 4.281 3.960 0.000 0.000 0.164 12 G C -1.703 173.186 174.900 -0.018 0.000 1.326 12 G CA -0.475 44.616 45.100 -0.014 0.000 1.020 12 G HN -0.076 nan 8.290 nan 0.000 0.586 13 P HA 0.187 nan 4.420 nan 0.000 0.245 13 P C 0.181 177.463 177.300 -0.030 0.000 1.206 13 P CA -0.087 63.000 63.100 -0.021 0.000 0.781 13 P CB 0.254 31.942 31.700 -0.019 0.000 0.994 14 V N 2.879 122.770 119.914 -0.038 0.000 2.479 14 V HA 0.152 4.273 4.120 0.000 0.000 0.281 14 V C 0.471 176.541 176.094 -0.041 0.000 1.031 14 V CA 0.292 62.561 62.300 -0.051 0.000 1.038 14 V CB -0.114 31.668 31.823 -0.068 0.000 0.981 14 V HN 0.278 nan 8.190 nan 0.000 0.478 15 Q N 4.088 123.864 119.800 -0.040 0.000 2.391 15 Q HA 0.820 5.160 4.340 0.000 0.000 0.279 15 Q C -0.583 175.399 176.000 -0.031 0.000 1.028 15 Q CA -0.803 54.982 55.803 -0.030 0.000 0.836 15 Q CB 2.725 31.448 28.738 -0.025 0.000 1.414 15 Q HN 0.770 nan 8.270 nan 0.000 0.397 16 G N 0.979 109.765 108.800 -0.024 0.000 2.495 16 G HA2 0.591 4.551 3.960 0.000 0.000 0.294 16 G HA3 0.591 4.551 3.960 0.000 0.000 0.294 16 G C -1.780 173.104 174.900 -0.027 0.000 1.397 16 G CA -0.814 44.269 45.100 -0.028 0.000 0.790 16 G HN 0.567 nan 8.290 nan 0.000 0.486 17 I N 0.750 121.293 120.570 -0.046 0.000 2.534 17 I HA 0.402 4.572 4.170 0.000 0.000 0.288 17 I C -1.045 174.996 176.117 -0.126 0.000 1.077 17 I CA -0.772 60.489 61.300 -0.067 0.000 1.051 17 I CB 2.083 40.042 38.000 -0.069 0.000 1.234 17 I HN 0.158 nan 8.210 nan 0.000 0.425 18 I N 5.114 125.599 120.570 -0.142 0.000 2.436 18 I HA 0.351 4.521 4.170 0.000 0.000 0.289 18 I C -0.428 175.417 176.117 -0.453 0.000 1.010 18 I CA -0.697 60.427 61.300 -0.293 0.000 1.098 18 I CB 1.552 39.445 38.000 -0.178 0.000 1.266 18 I HN 0.559 nan 8.210 nan 0.000 0.434 19 N N 5.750 123.950 118.700 -0.833 0.000 2.492 19 N HA 0.677 5.417 4.740 0.000 0.000 0.289 19 N C -1.246 173.653 175.510 -1.018 0.000 1.133 19 N CA -0.263 52.202 53.050 -0.976 0.000 0.961 19 N CB 1.295 38.763 38.487 -1.698 0.000 1.186 19 N HN 0.232 nan 8.380 nan 0.000 0.493 20 F N -0.118 119.606 119.950 -0.376 0.000 2.551 20 F HA 0.471 4.998 4.527 0.000 0.000 0.316 20 F C 0.114 175.973 175.800 0.099 0.000 1.089 20 F CA -0.770 57.191 58.000 -0.064 0.000 0.915 20 F CB 1.974 40.963 39.000 -0.018 0.000 1.186 20 F HN 0.347 nan 8.300 nan 0.000 0.456 21 E N 1.741 122.218 120.200 0.462 0.000 2.308 21 E HA 0.352 4.702 4.350 0.000 0.000 0.275 21 E C -1.774 174.978 176.600 0.254 0.000 0.890 21 E CA -0.728 55.889 56.400 0.362 0.000 0.754 21 E CB 2.212 32.178 29.700 0.443 0.000 1.207 21 E HN 0.721 nan 8.360 nan 0.000 0.426 22 Q N 4.085 123.990 119.800 0.174 0.000 2.414 22 Q HA 0.234 4.574 4.340 0.000 0.000 0.256 22 Q C -0.281 175.774 176.000 0.091 0.000 0.974 22 Q CA -0.275 55.604 55.803 0.126 0.000 0.723 22 Q CB 1.005 29.809 28.738 0.111 0.000 1.281 22 Q HN 0.536 nan 8.270 nan 0.000 0.470 23 K N 1.290 121.736 120.400 0.077 0.000 2.097 23 K HA -0.060 4.261 4.320 0.000 0.000 0.206 23 K C -0.222 176.404 176.600 0.044 0.000 1.049 23 K CA 1.162 57.482 56.287 0.055 0.000 0.933 23 K CB 0.305 32.830 32.500 0.042 0.000 0.717 23 K HN 0.534 nan 8.250 nan 0.000 0.442 24 E N -0.397 119.828 120.200 0.043 0.000 2.266 24 E HA 0.087 4.438 4.350 0.000 0.000 0.268 24 E C 0.140 176.761 176.600 0.034 0.000 0.879 24 E CA -0.250 56.169 56.400 0.033 0.000 0.762 24 E CB 1.921 31.636 29.700 0.026 0.000 1.199 24 E HN 0.002 nan 8.360 nan 0.000 0.422 25 S N 2.087 117.804 115.700 0.027 0.000 2.440 25 S HA -0.193 4.277 4.470 0.000 0.000 0.238 25 S C 1.041 175.653 174.600 0.021 0.000 1.010 25 S CA 1.486 59.701 58.200 0.024 0.000 0.972 25 S CB -0.305 62.904 63.200 0.016 0.000 0.774 25 S HN 0.647 nan 8.310 nan 0.000 0.501 26 N N 1.105 119.816 118.700 0.018 0.000 2.234 26 N HA 0.269 5.009 4.740 0.000 0.000 0.227 26 N C 0.400 175.922 175.510 0.021 0.000 1.151 26 N CA 0.180 53.237 53.050 0.013 0.000 0.865 26 N CB 0.002 38.491 38.487 0.004 0.000 1.066 26 N HN 0.407 nan 8.380 nan 0.000 0.515 27 G N 0.761 109.580 108.800 0.032 0.000 2.552 27 G HA2 0.608 4.568 3.960 0.000 0.000 0.318 27 G HA3 0.608 4.568 3.960 0.000 0.000 0.318 27 G C -2.853 172.080 174.900 0.055 0.000 1.240 27 G CA -1.332 43.791 45.100 0.039 0.000 1.002 27 G HN 0.065 nan 8.290 nan 0.000 0.493 28 P HA 0.368 nan 4.420 nan 0.000 0.276 28 P C -0.616 176.747 177.300 0.105 0.000 1.252 28 P CA -0.536 62.612 63.100 0.080 0.000 0.802 28 P CB 1.224 32.966 31.700 0.069 0.000 1.035 29 V N 1.824 121.820 119.914 0.137 0.000 2.394 29 V HA 0.253 4.374 4.120 0.000 0.000 0.282 29 V C 0.527 176.747 176.094 0.209 0.000 1.031 29 V CA -0.583 61.831 62.300 0.190 0.000 0.881 29 V CB 0.818 32.780 31.823 0.231 0.000 0.982 29 V HN 0.408 nan 8.190 nan 0.000 0.451 30 K N 3.292 123.835 120.400 0.238 0.000 2.249 30 K HA 0.605 4.925 4.320 0.000 0.000 0.280 30 K C -0.986 175.842 176.600 0.378 0.000 1.033 30 K CA -0.367 56.081 56.287 0.267 0.000 0.946 30 K CB 1.625 34.249 32.500 0.207 0.000 1.005 30 K HN 0.477 nan 8.250 nan 0.000 0.469 31 V N 3.952 124.040 119.914 0.290 0.000 2.483 31 V HA 0.524 4.644 4.120 0.000 0.000 0.297 31 V C -1.033 175.187 176.094 0.210 0.000 1.027 31 V CA -0.850 61.488 62.300 0.062 0.000 0.855 31 V CB 0.511 32.319 31.823 -0.025 0.000 0.995 31 V HN 0.959 nan 8.190 nan 0.000 0.424 32 W N 3.484 124.670 121.300 -0.190 0.000 3.146 32 W HA 0.923 5.583 4.660 0.001 0.000 0.319 32 W C -0.173 176.274 176.519 -0.119 0.000 1.258 32 W CA -0.056 57.216 57.345 -0.123 0.000 1.189 32 W CB 1.201 30.616 29.460 -0.076 0.000 1.412 32 W HN 1.044 nan 8.180 nan 0.000 0.567 33 G N 0.459 109.241 108.800 -0.030 0.000 2.356 33 G HA2 0.432 4.393 3.960 0.000 0.000 0.266 33 G HA3 0.432 4.393 3.960 0.000 0.000 0.266 33 G C -1.630 173.242 174.900 -0.048 0.000 1.312 33 G CA -0.267 44.769 45.100 -0.108 0.000 0.922 33 G HN 1.037 nan 8.290 nan 0.000 0.480 34 S N -0.974 114.687 115.700 -0.066 0.000 2.540 34 S HA 0.781 5.251 4.470 0.000 0.000 0.275 34 S C -1.115 173.445 174.600 -0.066 0.000 1.123 34 S CA -0.614 57.552 58.200 -0.056 0.000 0.907 34 S CB 1.092 64.275 63.200 -0.027 0.000 1.081 34 S HN 0.711 nan 8.310 nan 0.000 0.476 35 I N 4.241 124.764 120.570 -0.078 0.000 2.466 35 I HA 0.455 4.625 4.170 0.000 0.000 0.289 35 I C -0.209 175.864 176.117 -0.073 0.000 1.026 35 I CA -0.773 60.482 61.300 -0.075 0.000 1.078 35 I CB 2.043 39.985 38.000 -0.097 0.000 1.249 35 I HN 0.585 nan 8.210 nan 0.000 0.429 36 K N 3.401 123.765 120.400 -0.059 0.000 2.280 36 K HA 0.824 5.144 4.320 0.000 0.000 0.234 36 K C 0.637 177.200 176.600 -0.062 0.000 1.028 36 K CA -0.291 55.964 56.287 -0.053 0.000 0.882 36 K CB 1.765 34.244 32.500 -0.035 0.000 1.194 36 K HN 0.734 nan 8.250 nan 0.000 0.458 37 G N 0.151 108.920 108.800 -0.052 0.000 2.143 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 37 G C -0.382 174.473 174.900 -0.074 0.000 0.981 37 G CA 0.174 45.244 45.100 -0.051 0.000 0.665 37 G HN 0.371 nan 8.290 nan 0.000 0.528 38 L N 1.861 123.023 121.223 -0.102 0.000 2.295 38 L HA 0.529 4.870 4.340 0.000 0.000 0.285 38 L C 1.347 178.213 176.870 -0.008 0.000 1.035 38 L CA -0.463 54.268 54.840 -0.181 0.000 0.806 38 L CB 1.575 43.409 42.059 -0.376 0.000 1.214 38 L HN 0.345 nan 8.230 nan 0.000 0.426 39 T N -0.713 113.905 114.554 0.106 0.000 2.934 39 T HA 0.002 4.352 4.350 0.000 0.000 0.306 39 T C 0.234 175.077 174.700 0.239 0.000 1.042 39 T CA -0.571 61.631 62.100 0.170 0.000 1.145 39 T CB 0.631 69.598 68.868 0.165 0.000 0.982 39 T HN 0.663 nan 8.240 nan 0.000 0.544 40 E N 1.643 121.911 120.200 0.114 0.000 2.708 40 E HA 0.310 4.660 4.350 0.000 0.000 0.260 40 E C 0.828 177.464 176.600 0.060 0.000 0.937 40 E CA 1.035 57.483 56.400 0.080 0.000 0.953 40 E CB -0.649 29.074 29.700 0.039 0.000 0.915 40 E HN 1.147 nan 8.360 nan 0.000 0.487 41 G N 2.618 111.443 108.800 0.043 0.000 2.331 41 G HA2 -0.117 3.843 3.960 0.000 0.000 0.479 41 G HA3 -0.117 3.843 3.960 0.000 0.000 0.479 41 G C -1.020 173.831 174.900 -0.081 0.000 1.262 41 G CA -0.613 44.464 45.100 -0.038 0.000 1.029 41 G HN 0.536 nan 8.290 nan 0.000 0.487 42 L N 1.362 122.487 121.223 -0.163 0.000 2.349 42 L HA 0.527 4.868 4.340 0.000 0.000 0.275 42 L C -0.016 176.654 176.870 -0.332 0.000 1.115 42 L CA -0.614 54.143 54.840 -0.138 0.000 0.820 42 L CB 1.008 43.026 42.059 -0.068 0.000 1.135 42 L HN 0.532 nan 8.230 nan 0.000 0.445 43 H N 1.922 121.008 119.070 0.026 0.000 2.744 43 H HA 0.204 4.761 4.556 0.000 0.000 0.339 43 H C 0.091 175.469 175.328 0.083 0.000 1.004 43 H CA -0.631 55.455 56.048 0.064 0.000 1.257 43 H CB 2.003 31.793 29.762 0.047 0.000 1.552 43 H HN 0.774 nan 8.280 nan 0.000 0.522 44 G N 1.752 110.686 108.800 0.223 0.000 2.474 44 G HA2 0.117 4.077 3.960 0.000 0.000 0.233 44 G HA3 0.117 4.077 3.960 0.000 0.000 0.233 44 G C -0.889 174.031 174.900 0.033 0.000 1.278 44 G CA 0.233 45.395 45.100 0.104 0.000 0.861 44 G HN 0.398 nan 8.290 nan 0.000 0.567 45 F N 2.378 121.946 119.950 -0.636 0.000 2.745 45 F HA 0.465 4.993 4.527 0.000 0.000 0.343 45 F C -0.551 174.934 175.800 -0.526 0.000 1.196 45 F CA -0.989 56.792 58.000 -0.364 0.000 1.021 45 F CB 1.117 40.041 39.000 -0.127 0.000 1.297 45 F HN 0.635 nan 8.300 nan 0.000 0.486 46 H N 2.721 121.778 119.070 -0.022 0.000 2.961 46 H HA 0.641 5.197 4.556 0.000 0.000 0.371 46 H C -1.227 174.063 175.328 -0.064 0.000 1.190 46 H CA -1.331 54.636 56.048 -0.135 0.000 1.138 46 H CB 2.101 31.632 29.762 -0.386 0.000 1.816 46 H HN 0.202 nan 8.280 nan 0.000 0.551 47 V N 3.124 123.065 119.914 0.046 0.000 2.432 47 V HA 0.090 4.210 4.120 0.000 0.000 0.271 47 V C 0.228 176.400 176.094 0.131 0.000 1.046 47 V CA -0.258 62.084 62.300 0.070 0.000 0.945 47 V CB 0.066 31.902 31.823 0.022 0.000 0.992 47 V HN 0.728 nan 8.190 nan 0.000 0.471 48 H N 2.791 121.889 119.070 0.047 0.000 2.496 48 H HA 0.196 4.752 4.556 0.000 0.000 0.342 48 H C 0.896 176.176 175.328 -0.079 0.000 1.170 48 H CA -0.357 55.734 56.048 0.071 0.000 1.274 48 H CB 2.142 31.975 29.762 0.118 0.000 1.538 48 H HN 0.766 nan 8.280 nan 0.000 0.542 49 E N 1.866 122.014 120.200 -0.087 0.000 2.085 49 E HA -0.128 4.222 4.350 0.000 0.000 0.194 49 E C -0.491 175.750 176.600 -0.598 0.000 0.994 49 E CA 1.208 57.339 56.400 -0.448 0.000 0.801 49 E CB 0.228 29.421 29.700 -0.844 0.000 0.743 49 E HN 0.261 nan 8.360 nan 0.000 0.453 50 F N -0.791 119.172 119.950 0.022 0.000 2.443 50 F HA 0.441 4.968 4.527 0.000 0.000 0.335 50 F C 0.959 176.738 175.800 -0.034 0.000 1.104 50 F CA -0.766 57.223 58.000 -0.019 0.000 1.013 50 F CB 1.844 40.846 39.000 0.003 0.000 1.136 50 F HN -0.116 nan 8.300 nan 0.000 0.470 51 G N 1.083 109.955 108.800 0.120 0.000 3.574 51 G HA2 0.085 4.045 3.960 0.000 0.000 0.262 51 G HA3 0.085 4.045 3.960 0.000 0.000 0.262 51 G C -0.752 174.177 174.900 0.049 0.000 1.231 51 G CA -0.121 45.002 45.100 0.039 0.000 1.608 51 G HN 0.504 nan 8.290 nan 0.000 0.628 52 D N 0.430 120.879 120.400 0.082 0.000 2.460 52 D HA 0.181 4.821 4.640 0.000 0.000 0.232 52 D C 0.062 176.376 176.300 0.023 0.000 1.079 52 D CA -0.639 53.385 54.000 0.040 0.000 0.864 52 D CB 0.771 41.587 40.800 0.026 0.000 1.048 52 D HN -0.022 nan 8.370 nan 0.000 0.523 53 N N 1.653 120.354 118.700 0.003 0.000 2.273 53 N HA -0.005 4.735 4.740 0.000 0.000 0.231 53 N C 1.421 176.924 175.510 -0.012 0.000 1.134 53 N CA 0.095 53.141 53.050 -0.007 0.000 0.856 53 N CB 0.699 39.178 38.487 -0.013 0.000 1.068 53 N HN 0.487 nan 8.380 nan 0.000 0.510 54 T N -2.851 111.695 114.554 -0.013 0.000 2.881 54 T HA -0.038 4.312 4.350 0.000 0.000 0.270 54 T C 1.272 175.963 174.700 -0.016 0.000 1.068 54 T CA 0.970 63.060 62.100 -0.017 0.000 1.131 54 T CB 0.033 68.888 68.868 -0.023 0.000 0.871 54 T HN 0.108 nan 8.240 nan 0.000 0.479 55 A N 0.411 123.223 122.820 -0.014 0.000 2.713 55 A HA 0.736 5.057 4.320 0.000 0.000 0.296 55 A C 1.363 178.938 177.584 -0.014 0.000 1.255 55 A CA 0.141 52.170 52.037 -0.013 0.000 0.955 55 A CB -0.887 18.107 19.000 -0.010 0.000 1.149 55 A HN 1.118 nan 8.150 nan 0.000 0.538 56 G N -0.616 108.173 108.800 -0.017 0.000 2.550 56 G HA2 -0.374 3.586 3.960 0.000 0.000 0.277 56 G HA3 -0.374 3.586 3.960 0.000 0.000 0.277 56 G C 1.100 175.982 174.900 -0.031 0.000 1.190 56 G CA 0.185 45.270 45.100 -0.024 0.000 0.971 56 G HN 0.804 nan 8.290 nan 0.000 0.559 57 C N 0.538 119.808 119.300 -0.050 0.000 2.432 57 C HA 0.136 4.596 4.460 0.000 0.000 0.282 57 C C 3.134 178.086 174.990 -0.063 0.000 1.388 57 C CA 1.844 60.812 59.018 -0.082 0.000 1.777 57 C CB -1.588 26.075 27.740 -0.127 0.000 1.882 57 C HN 0.826 nan 8.230 nan 0.000 0.520 58 T N 1.638 116.174 114.554 -0.029 0.000 2.788 58 T HA -0.134 4.216 4.350 0.000 0.000 0.268 58 T C 1.853 176.569 174.700 0.027 0.000 1.044 58 T CA 1.912 64.012 62.100 -0.001 0.000 1.139 58 T CB -0.343 68.526 68.868 0.003 0.000 0.867 58 T HN 0.764 nan 8.240 nan 0.000 0.454 59 S N 1.298 117.011 115.700 0.022 0.000 2.607 59 S HA 0.328 4.798 4.470 0.000 0.000 0.224 59 S C 2.087 176.757 174.600 0.116 0.000 0.969 59 S CA 0.331 58.555 58.200 0.041 0.000 0.927 59 S CB -0.284 62.920 63.200 0.006 0.000 0.772 59 S HN 0.486 nan 8.310 nan 0.000 0.533 60 A N 1.445 124.336 122.820 0.118 0.000 2.168 60 A HA 0.511 4.831 4.320 0.000 0.000 0.215 60 A C 1.578 179.378 177.584 0.360 0.000 1.152 60 A CA 0.622 52.778 52.037 0.199 0.000 0.716 60 A CB -1.197 17.839 19.000 0.060 0.000 0.794 60 A HN 1.344 nan 8.150 nan 0.000 0.465 61 G N -0.877 108.133 108.800 0.350 0.000 2.642 61 G HA2 -0.143 3.817 3.960 0.000 0.000 0.231 61 G HA3 -0.143 3.817 3.960 0.000 0.000 0.231 61 G C -2.690 172.409 174.900 0.333 0.000 1.338 61 G CA -0.233 45.094 45.100 0.378 0.000 0.883 61 G HN 0.468 nan 8.290 nan 0.000 0.570 62 P HA 0.325 nan 4.420 nan 0.000 0.282 62 P C -0.045 177.164 177.300 -0.152 0.000 1.287 62 P CA -0.499 62.587 63.100 -0.022 0.000 0.792 62 P CB 0.186 31.809 31.700 -0.129 0.000 1.163 63 H N -1.063 117.723 119.070 -0.475 0.000 3.001 63 H HA -0.021 4.535 4.556 0.001 0.000 0.334 63 H C 0.077 175.216 175.328 -0.315 0.000 1.034 63 H CA -0.616 55.126 56.048 -0.510 0.000 1.420 63 H CB -0.160 29.355 29.762 -0.412 0.000 1.405 63 H HN 0.275 nan 8.280 nan 0.000 0.593 64 F N 3.659 123.484 119.950 -0.208 0.000 2.571 64 F HA -0.063 4.465 4.527 0.000 0.000 0.390 64 F C 0.274 175.946 175.800 -0.212 0.000 1.043 64 F CA -0.273 57.594 58.000 -0.221 0.000 1.164 64 F CB -0.205 38.691 39.000 -0.173 0.000 1.049 64 F HN 0.489 nan 8.300 nan 0.000 0.552 65 N N 7.719 126.106 118.700 -0.521 0.000 2.687 65 N HA 0.340 5.080 4.740 0.000 0.000 0.275 65 N C -2.226 173.016 175.510 -0.446 0.000 1.789 65 N CA -1.616 51.144 53.050 -0.483 0.000 0.806 65 N CB 0.491 38.719 38.487 -0.432 0.000 1.256 65 N HN 0.178 nan 8.380 nan 0.000 0.500 66 P HA -0.014 nan 4.420 nan 0.000 0.220 66 P C 0.807 177.988 177.300 -0.198 0.000 1.148 66 P CA 0.918 63.787 63.100 -0.385 0.000 0.803 66 P CB 0.382 31.819 31.700 -0.439 0.000 0.782 67 L N -1.522 119.582 121.223 -0.200 0.000 2.628 67 L HA 0.183 4.523 4.340 0.000 0.000 0.229 67 L C 0.258 177.094 176.870 -0.056 0.000 1.137 67 L CA -0.105 54.685 54.840 -0.084 0.000 0.909 67 L CB -0.745 41.284 42.059 -0.050 0.000 1.137 67 L HN -0.161 nan 8.230 nan 0.000 0.470 68 S N 0.681 116.340 115.700 -0.070 0.000 3.628 68 S HA -0.180 4.290 4.470 0.000 0.000 0.373 68 S C 0.521 175.126 174.600 0.009 0.000 0.968 68 S CA 0.700 58.883 58.200 -0.029 0.000 1.215 68 S CB -1.115 62.071 63.200 -0.023 0.000 0.912 68 S HN 0.519 nan 8.310 nan 0.000 0.495 69 R N 0.362 120.890 120.500 0.047 0.000 2.719 69 R HA 0.555 4.896 4.340 0.000 0.000 0.233 69 R C 0.311 176.657 176.300 0.076 0.000 1.257 69 R CA -0.929 55.194 56.100 0.038 0.000 1.109 69 R CB 0.789 31.082 30.300 -0.012 0.000 1.447 69 R HN 0.155 nan 8.270 nan 0.000 0.537 70 K N 0.389 120.764 120.400 -0.042 0.000 2.098 70 K HA 0.111 4.431 4.320 0.000 0.000 0.257 70 K C -0.423 175.913 176.600 -0.440 0.000 0.999 70 K CA -0.471 55.761 56.287 -0.092 0.000 0.924 70 K CB 0.810 33.279 32.500 -0.052 0.000 1.028 70 K HN 0.439 nan 8.250 nan 0.000 0.466 71 H N -0.373 118.304 119.070 -0.655 0.000 2.897 71 H HA 0.237 4.794 4.556 0.001 0.000 0.347 71 H C 0.045 175.161 175.328 -0.352 0.000 1.068 71 H CA 1.128 56.699 56.048 -0.794 0.000 1.426 71 H CB 0.555 30.137 29.762 -0.301 0.000 1.410 71 H HN 0.657 nan 8.280 nan 0.000 0.597 72 G N 1.787 110.072 108.800 -0.858 0.000 2.782 72 G HA2 0.507 4.467 3.960 0.000 0.000 0.304 72 G HA3 0.507 4.467 3.960 0.000 0.000 0.304 72 G C -0.484 174.117 174.900 -0.499 0.000 1.315 72 G CA -0.540 44.266 45.100 -0.490 0.000 0.791 72 G HN 0.899 nan 8.290 nan 0.000 0.519 73 G N -1.033 107.631 108.800 -0.227 0.000 2.488 73 G HA2 0.557 4.517 3.960 0.000 0.000 0.318 73 G HA3 0.557 4.517 3.960 0.000 0.000 0.318 73 G C -1.417 173.431 174.900 -0.087 0.000 1.188 73 G CA -1.090 43.937 45.100 -0.121 0.000 0.944 73 G HN 0.301 nan 8.290 nan 0.000 0.495 74 P HA -0.023 nan 4.420 nan 0.000 0.220 74 P C 1.186 178.485 177.300 -0.001 0.000 1.148 74 P CA 0.994 64.096 63.100 0.003 0.000 0.803 74 P CB 0.318 32.046 31.700 0.046 0.000 0.782 75 K N -0.534 119.862 120.400 -0.006 0.000 2.410 75 K HA 0.161 4.482 4.320 0.000 0.000 0.200 75 K C -0.005 176.585 176.600 -0.017 0.000 1.023 75 K CA 0.072 56.357 56.287 -0.003 0.000 1.149 75 K CB -0.156 32.346 32.500 0.004 0.000 0.859 75 K HN 0.228 nan 8.250 nan 0.000 0.514 76 D N 0.783 121.161 120.400 -0.037 0.000 2.312 76 D HA 0.053 4.693 4.640 0.000 0.000 0.248 76 D C 1.035 177.309 176.300 -0.043 0.000 1.086 76 D CA -0.186 53.787 54.000 -0.046 0.000 0.948 76 D CB 1.550 42.305 40.800 -0.075 0.000 1.162 76 D HN 0.002 nan 8.370 nan 0.000 0.446 77 E N 0.074 120.252 120.200 -0.036 0.000 2.086 77 E HA -0.129 4.221 4.350 0.000 0.000 0.190 77 E C -0.019 176.555 176.600 -0.044 0.000 0.975 77 E CA 0.351 56.734 56.400 -0.029 0.000 0.813 77 E CB 0.316 30.004 29.700 -0.019 0.000 0.768 77 E HN 0.232 nan 8.360 nan 0.000 0.457 78 E N 1.133 121.297 120.200 -0.060 0.000 1.865 78 E HA 0.071 4.421 4.350 0.000 0.000 0.269 78 E C -1.088 175.428 176.600 -0.139 0.000 1.177 78 E CA -0.111 56.240 56.400 -0.082 0.000 0.932 78 E CB 0.034 29.691 29.700 -0.072 0.000 1.066 78 E HN 0.149 nan 8.360 nan 0.000 0.405 79 R N 1.386 121.796 120.500 -0.150 0.000 2.734 79 R HA 0.451 4.791 4.340 0.000 0.000 0.271 79 R C -0.996 175.201 176.300 -0.172 0.000 1.021 79 R CA -0.850 55.106 56.100 -0.240 0.000 0.893 79 R CB 0.397 30.577 30.300 -0.201 0.000 1.244 79 R HN 0.320 nan 8.270 nan 0.000 0.464 80 H N -0.058 118.934 119.070 -0.130 0.000 2.732 80 H HA 0.081 4.637 4.556 0.000 0.000 0.351 80 H C 0.865 176.079 175.328 -0.190 0.000 1.090 80 H CA -0.397 55.563 56.048 -0.148 0.000 1.431 80 H CB 1.328 31.056 29.762 -0.056 0.000 1.447 80 H HN 0.291 nan 8.280 nan 0.000 0.582 81 V N 2.892 122.688 119.914 -0.195 0.000 2.392 81 V HA -0.226 3.894 4.120 0.000 0.000 0.249 81 V C 2.288 178.355 176.094 -0.044 0.000 1.059 81 V CA 2.326 64.468 62.300 -0.263 0.000 1.051 81 V CB -0.659 30.771 31.823 -0.655 0.000 0.658 81 V HN 1.075 nan 8.190 nan 0.000 0.455 82 G N -0.729 108.086 108.800 0.025 0.000 2.848 82 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 82 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 82 G C 0.138 175.065 174.900 0.046 0.000 1.152 82 G CA -0.080 45.075 45.100 0.091 0.000 0.789 82 G HN 0.448 nan 8.290 nan 0.000 0.531 83 D N 0.707 121.133 120.400 0.042 0.000 2.374 83 D HA 0.229 4.869 4.640 0.000 0.000 0.240 83 D C 1.007 177.362 176.300 0.090 0.000 1.229 83 D CA -0.009 54.026 54.000 0.057 0.000 0.895 83 D CB 1.273 42.008 40.800 -0.107 0.000 1.046 83 D HN 0.103 nan 8.370 nan 0.000 0.498 84 L N 1.468 122.783 121.223 0.155 0.000 2.769 84 L HA 0.266 4.606 4.340 0.000 0.000 0.240 84 L C 1.469 178.463 176.870 0.206 0.000 1.163 84 L CA -0.271 54.667 54.840 0.162 0.000 0.962 84 L CB -0.163 41.994 42.059 0.163 0.000 1.258 84 L HN 0.557 nan 8.230 nan 0.000 0.513 85 G N 1.000 109.913 108.800 0.189 0.000 2.498 85 G HA2 -0.250 3.711 3.960 0.000 0.000 0.251 85 G HA3 -0.250 3.711 3.960 0.000 0.000 0.251 85 G C -0.299 174.692 174.900 0.151 0.000 1.170 85 G CA -0.487 44.709 45.100 0.160 0.000 0.944 85 G HN 0.270 nan 8.290 nan 0.000 0.567 86 N N 0.315 119.078 118.700 0.105 0.000 2.314 86 N HA 0.596 5.336 4.740 0.000 0.000 0.304 86 N C 0.221 175.725 175.510 -0.009 0.000 1.073 86 N CA 0.261 53.351 53.050 0.067 0.000 0.822 86 N CB 2.160 40.677 38.487 0.050 0.000 1.280 86 N HN 1.220 nan 8.380 nan 0.000 0.489 87 V N -0.925 118.940 119.914 -0.083 0.000 2.834 87 V HA 0.670 4.790 4.120 0.000 0.000 0.313 87 V C 0.215 176.281 176.094 -0.047 0.000 1.060 87 V CA -0.353 61.839 62.300 -0.180 0.000 0.989 87 V CB 1.569 33.124 31.823 -0.447 0.000 1.041 87 V HN 0.521 nan 8.190 nan 0.000 0.459 88 T N 3.180 117.706 114.554 -0.046 0.000 2.772 88 T HA 0.726 5.076 4.350 0.000 0.000 0.288 88 T C 0.035 174.746 174.700 0.019 0.000 0.994 88 T CA 0.146 62.248 62.100 0.005 0.000 0.951 88 T CB 1.081 69.944 68.868 -0.009 0.000 0.933 88 T HN 1.305 nan 8.240 nan 0.000 0.447 89 A N 3.749 126.620 122.820 0.085 0.000 2.328 89 A HA 0.587 4.907 4.320 0.000 0.000 0.284 89 A C 0.468 178.076 177.584 0.040 0.000 1.160 89 A CA -0.844 51.229 52.037 0.061 0.000 0.818 89 A CB 0.201 19.268 19.000 0.111 0.000 1.087 89 A HN 0.865 nan 8.150 nan 0.000 0.504 90 D N 1.664 122.074 120.400 0.015 0.000 2.398 90 D HA 0.043 4.683 4.640 0.000 0.000 0.264 90 D C 1.162 177.471 176.300 0.015 0.000 1.263 90 D CA -0.088 53.919 54.000 0.011 0.000 1.037 90 D CB 0.362 41.163 40.800 0.002 0.000 1.101 90 D HN 0.532 nan 8.370 nan 0.000 0.551 91 K N -0.975 119.431 120.400 0.010 0.000 2.362 91 K HA -0.112 4.208 4.320 0.000 0.000 0.200 91 K C -0.032 176.574 176.600 0.009 0.000 1.046 91 K CA 0.994 57.288 56.287 0.011 0.000 0.952 91 K CB -0.127 32.377 32.500 0.007 0.000 0.753 91 K HN 0.232 nan 8.250 nan 0.000 0.466 92 D N 0.727 121.131 120.400 0.005 0.000 2.342 92 D HA 0.154 4.794 4.640 0.000 0.000 0.221 92 D C 0.210 176.510 176.300 -0.000 0.000 1.101 92 D CA 0.710 54.711 54.000 0.002 0.000 0.837 92 D CB 0.851 41.650 40.800 -0.001 0.000 0.938 92 D HN 0.360 nan 8.370 nan 0.000 0.508 93 A N -0.462 122.361 122.820 0.005 0.000 2.969 93 A HA -0.186 4.135 4.320 0.000 0.000 0.252 93 A C 0.128 177.699 177.584 -0.021 0.000 1.377 93 A CA 0.375 52.412 52.037 -0.001 0.000 0.859 93 A CB -1.961 17.037 19.000 -0.004 0.000 1.077 93 A HN 0.159 nan 8.150 nan 0.000 0.671 94 V N -0.253 119.650 119.914 -0.018 0.000 2.448 94 V HA 0.734 4.855 4.120 0.000 0.000 0.295 94 V C 0.516 176.590 176.094 -0.033 0.000 1.025 94 V CA -0.170 62.112 62.300 -0.030 0.000 0.859 94 V CB 1.720 33.529 31.823 -0.022 0.000 0.988 94 V HN 1.472 nan 8.190 nan 0.000 0.431 95 A N 3.339 126.124 122.820 -0.058 0.000 2.249 95 A HA 0.618 4.938 4.320 0.000 0.000 0.314 95 A C -0.447 177.088 177.584 -0.082 0.000 1.290 95 A CA -0.548 51.445 52.037 -0.073 0.000 0.893 95 A CB 0.222 19.154 19.000 -0.113 0.000 1.165 95 A HN 0.747 nan 8.150 nan 0.000 0.530 96 D N 2.351 122.715 120.400 -0.060 0.000 2.316 96 D HA 0.345 4.985 4.640 0.000 0.000 0.245 96 D C -0.324 175.937 176.300 -0.066 0.000 1.171 96 D CA 0.295 54.267 54.000 -0.045 0.000 0.856 96 D CB 1.551 42.341 40.800 -0.017 0.000 1.090 96 D HN 0.182 nan 8.370 nan 0.000 0.476 97 V N 2.096 121.963 119.914 -0.080 0.000 2.407 97 V HA 0.382 4.503 4.120 0.000 0.000 0.278 97 V C 0.397 176.499 176.094 0.013 0.000 1.037 97 V CA -0.271 61.960 62.300 -0.114 0.000 0.900 97 V CB 1.552 33.230 31.823 -0.241 0.000 0.983 97 V HN 0.448 nan 8.190 nan 0.000 0.459 98 S N 5.916 121.626 115.700 0.017 0.000 2.775 98 S HA 0.736 5.207 4.470 0.000 0.000 0.277 98 S C -1.011 173.625 174.600 0.060 0.000 1.156 98 S CA -0.376 57.867 58.200 0.071 0.000 1.081 98 S CB 0.349 63.570 63.200 0.035 0.000 1.054 98 S HN 0.575 nan 8.310 nan 0.000 0.482 99 I N 2.891 123.522 120.570 0.102 0.000 2.865 99 I HA 0.514 4.684 4.170 0.000 0.000 0.302 99 I C -0.634 175.553 176.117 0.115 0.000 1.140 99 I CA -0.659 60.702 61.300 0.102 0.000 1.021 99 I CB 2.472 40.555 38.000 0.138 0.000 1.233 99 I HN 0.538 nan 8.210 nan 0.000 0.427 100 E N 3.427 123.685 120.200 0.097 0.000 2.256 100 E HA 0.458 4.808 4.350 0.000 0.000 0.268 100 E C -1.978 174.682 176.600 0.100 0.000 0.877 100 E CA -0.517 55.943 56.400 0.100 0.000 0.757 100 E CB 2.444 32.185 29.700 0.067 0.000 1.183 100 E HN 0.582 nan 8.360 nan 0.000 0.418 101 D N 1.386 121.857 120.400 0.118 0.000 2.819 101 D HA 0.326 4.967 4.640 0.000 0.000 0.232 101 D C -0.596 175.768 176.300 0.106 0.000 1.160 101 D CA -0.440 53.626 54.000 0.111 0.000 0.858 101 D CB 2.078 42.958 40.800 0.134 0.000 1.610 101 D HN 0.219 nan 8.370 nan 0.000 0.481 102 S N 0.945 116.698 115.700 0.089 0.000 2.539 102 S HA 0.110 4.580 4.470 0.000 0.000 0.221 102 S C 1.191 175.851 174.600 0.100 0.000 0.987 102 S CA -0.234 58.016 58.200 0.082 0.000 0.929 102 S CB 0.629 63.864 63.200 0.059 0.000 0.832 102 S HN 0.384 nan 8.310 nan 0.000 0.492 103 V N 2.094 122.079 119.914 0.119 0.000 2.690 103 V HA 0.253 4.373 4.120 0.000 0.000 0.240 103 V C 1.018 177.253 176.094 0.234 0.000 1.078 103 V CA 0.266 62.667 62.300 0.168 0.000 1.102 103 V CB -0.307 31.577 31.823 0.103 0.000 0.800 103 V HN 0.527 nan 8.190 nan 0.000 0.479 104 I N -0.829 119.841 120.570 0.167 0.000 3.060 104 I HA 0.457 4.627 4.170 0.000 0.000 0.285 104 I C 0.160 176.381 176.117 0.173 0.000 1.190 104 I CA 0.586 61.992 61.300 0.178 0.000 1.363 104 I CB 0.689 38.780 38.000 0.152 0.000 1.396 104 I HN 0.149 nan 8.210 nan 0.000 0.607 105 S N 2.667 118.460 115.700 0.155 0.000 2.607 105 S HA 0.569 5.040 4.470 0.000 0.000 0.273 105 S C -0.053 174.573 174.600 0.044 0.000 1.148 105 S CA -0.917 57.346 58.200 0.105 0.000 0.833 105 S CB 1.649 64.912 63.200 0.105 0.000 1.130 105 S HN 0.700 nan 8.310 nan 0.000 0.470 106 L N 2.222 123.460 121.223 0.025 0.000 2.667 106 L HA 0.365 4.706 4.340 0.000 0.000 0.232 106 L C 0.274 177.137 176.870 -0.011 0.000 1.138 106 L CA -0.085 54.741 54.840 -0.023 0.000 0.921 106 L CB -0.008 42.044 42.059 -0.011 0.000 1.180 106 L HN 0.671 nan 8.230 nan 0.000 0.487 107 S N -1.919 113.789 115.700 0.014 0.000 2.625 107 S HA 0.831 5.301 4.470 0.000 0.000 0.271 107 S C -0.019 174.599 174.600 0.029 0.000 1.161 107 S CA -0.190 58.018 58.200 0.014 0.000 0.820 107 S CB 2.178 65.386 63.200 0.012 0.000 1.137 107 S HN 0.297 nan 8.310 nan 0.000 0.470 108 G N 1.582 110.397 108.800 0.025 0.000 2.553 108 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 108 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 108 G C 0.178 175.120 174.900 0.069 0.000 1.277 108 G CA 1.138 46.257 45.100 0.031 0.000 0.910 108 G HN 1.222 nan 8.290 nan 0.000 0.576 109 D N -1.362 119.092 120.400 0.091 0.000 2.149 109 D HA -0.010 4.630 4.640 0.000 0.000 0.206 109 D C 1.845 178.358 176.300 0.355 0.000 0.967 109 D CA 1.709 55.817 54.000 0.180 0.000 0.848 109 D CB -0.285 40.609 40.800 0.157 0.000 0.998 109 D HN 0.641 nan 8.370 nan 0.000 0.474 110 H N -0.371 118.788 119.070 0.147 0.000 2.573 110 H HA 0.046 4.602 4.556 0.001 0.000 0.279 110 H C 0.208 175.685 175.328 0.249 0.000 1.066 110 H CA -0.583 55.604 56.048 0.233 0.000 1.179 110 H CB -0.467 29.360 29.762 0.109 0.000 1.303 110 H HN 0.176 nan 8.280 nan 0.000 0.626 111 C N 2.069 121.515 119.300 0.244 0.000 2.648 111 C HA 0.056 4.516 4.460 0.000 0.000 0.415 111 C C 2.055 176.988 174.990 -0.094 0.000 1.366 111 C CA -0.437 58.616 59.018 0.058 0.000 1.756 111 C CB -1.412 26.335 27.740 0.011 0.000 2.549 111 C HN 0.660 nan 8.230 nan 0.000 0.597 112 I N 5.269 125.748 120.570 -0.151 0.000 3.883 112 I HA 0.293 4.463 4.170 0.000 0.000 0.326 112 I C 0.452 176.377 176.117 -0.320 0.000 1.283 112 I CA -0.201 60.917 61.300 -0.303 0.000 1.161 112 I CB -0.456 37.390 38.000 -0.257 0.000 1.012 112 I HN 0.400 nan 8.210 nan 0.000 0.421 113 I N 3.912 124.332 120.570 -0.250 0.000 2.826 113 I HA 0.021 4.191 4.170 0.000 0.000 0.295 113 I C 1.559 177.564 176.117 -0.187 0.000 1.213 113 I CA 1.551 62.724 61.300 -0.211 0.000 1.436 113 I CB -0.528 37.388 38.000 -0.140 0.000 1.348 113 I HN 0.627 nan 8.210 nan 0.000 0.570 114 G N 5.995 114.698 108.800 -0.162 0.000 2.162 114 G HA2 -0.264 3.697 3.960 0.000 0.000 0.260 114 G HA3 -0.264 3.697 3.960 0.000 0.000 0.260 114 G C 0.540 175.359 174.900 -0.135 0.000 0.976 114 G CA -0.072 44.956 45.100 -0.121 0.000 0.655 114 G HN 0.629 nan 8.290 nan 0.000 0.533 115 R N -0.639 119.741 120.500 -0.199 0.000 2.719 115 R HA 0.683 5.024 4.340 0.000 0.000 0.233 115 R C -0.456 175.770 176.300 -0.123 0.000 1.257 115 R CA -0.363 55.615 56.100 -0.204 0.000 1.109 115 R CB 0.649 30.717 30.300 -0.388 0.000 1.447 115 R HN 0.117 nan 8.270 nan 0.000 0.537 116 T N 1.822 116.337 114.554 -0.065 0.000 2.771 116 T HA 0.262 4.613 4.350 0.000 0.000 0.281 116 T C -0.720 173.980 174.700 0.001 0.000 0.982 116 T CA -0.593 61.493 62.100 -0.022 0.000 0.978 116 T CB 0.960 69.830 68.868 0.003 0.000 0.930 116 T HN 0.152 nan 8.240 nan 0.000 0.447 117 L N 5.538 126.750 121.223 -0.018 0.000 2.305 117 L HA 0.616 4.957 4.340 0.000 0.000 0.281 117 L C -0.865 175.985 176.870 -0.033 0.000 1.085 117 L CA -0.038 54.781 54.840 -0.035 0.000 0.813 117 L CB 0.625 42.676 42.059 -0.012 0.000 1.157 117 L HN 0.421 nan 8.230 nan 0.000 0.436 118 V N 5.776 125.681 119.914 -0.016 0.000 2.588 118 V HA 0.481 4.602 4.120 0.000 0.000 0.304 118 V C -0.580 175.548 176.094 0.057 0.000 1.042 118 V CA -0.798 61.478 62.300 -0.040 0.000 0.877 118 V CB 1.926 33.642 31.823 -0.179 0.000 0.996 118 V HN 0.559 nan 8.190 nan 0.000 0.425 119 V N 4.920 124.865 119.914 0.050 0.000 2.435 119 V HA 0.553 4.674 4.120 0.000 0.000 0.290 119 V C -0.208 175.909 176.094 0.038 0.000 1.030 119 V CA -0.192 62.212 62.300 0.174 0.000 0.881 119 V CB 1.241 33.173 31.823 0.182 0.000 0.983 119 V HN 0.909 nan 8.190 nan 0.000 0.445 120 H N 3.663 122.841 119.070 0.179 0.000 2.517 120 H HA 0.288 4.844 4.556 0.000 0.000 0.346 120 H C 0.645 176.130 175.328 0.261 0.000 1.222 120 H CA 0.016 56.187 56.048 0.206 0.000 1.314 120 H CB 1.856 31.775 29.762 0.261 0.000 1.609 120 H HN 0.815 nan 8.280 nan 0.000 0.571 121 E N 0.948 121.357 120.200 0.348 0.000 2.107 121 E HA -0.061 4.289 4.350 0.000 0.000 0.191 121 E C -0.270 176.503 176.600 0.289 0.000 0.982 121 E CA 1.003 57.579 56.400 0.293 0.000 0.809 121 E CB 0.414 30.226 29.700 0.187 0.000 0.756 121 E HN 0.413 nan 8.360 nan 0.000 0.459 122 K N -0.522 120.004 120.400 0.210 0.000 2.331 122 K HA 0.563 4.883 4.320 0.000 0.000 0.238 122 K C -0.906 175.712 176.600 0.031 0.000 1.058 122 K CA -0.642 55.680 56.287 0.058 0.000 0.871 122 K CB 1.625 34.165 32.500 0.066 0.000 1.292 122 K HN 0.020 nan 8.250 nan 0.000 0.470 123 A N 1.307 124.111 122.820 -0.026 0.000 2.440 123 A HA 0.038 4.358 4.320 0.000 0.000 0.251 123 A C -0.357 177.267 177.584 0.067 0.000 1.089 123 A CA 0.002 52.041 52.037 0.003 0.000 0.779 123 A CB 0.034 19.021 19.000 -0.020 0.000 1.022 123 A HN 0.634 nan 8.150 nan 0.000 0.492 124 D N 1.669 122.139 120.400 0.118 0.000 2.348 124 D HA 0.115 4.756 4.640 0.000 0.000 0.253 124 D C 0.353 176.739 176.300 0.143 0.000 1.161 124 D CA -0.136 53.974 54.000 0.183 0.000 0.876 124 D CB 0.993 41.988 40.800 0.324 0.000 1.160 124 D HN 0.555 nan 8.370 nan 0.000 0.459 125 D N 3.726 124.200 120.400 0.124 0.000 2.336 125 D HA -0.060 4.581 4.640 0.000 0.000 0.229 125 D C 1.207 177.574 176.300 0.113 0.000 1.061 125 D CA -0.105 53.950 54.000 0.092 0.000 0.875 125 D CB -0.564 40.270 40.800 0.057 0.000 0.904 125 D HN 0.558 nan 8.370 nan 0.000 0.525 126 L N -1.431 119.903 121.223 0.185 0.000 4.179 126 L HA -0.251 4.089 4.340 0.000 0.000 0.418 126 L C 1.362 178.272 176.870 0.067 0.000 1.168 126 L CA 0.294 55.193 54.840 0.098 0.000 0.972 126 L CB -2.203 39.872 42.059 0.027 0.000 2.005 126 L HN 0.448 nan 8.230 nan 0.000 0.935 127 G N -1.086 107.843 108.800 0.214 0.000 2.159 127 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 127 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 127 G C 0.583 175.516 174.900 0.055 0.000 0.977 127 G CA 0.479 45.676 45.100 0.161 0.000 0.652 127 G HN 0.341 nan 8.290 nan 0.000 0.531 128 K N 0.484 120.911 120.400 0.045 0.000 2.440 128 K HA 0.330 4.651 4.320 0.000 0.000 0.206 128 K C 1.895 178.507 176.600 0.020 0.000 1.025 128 K CA 0.406 56.706 56.287 0.021 0.000 1.135 128 K CB 0.623 33.131 32.500 0.013 0.000 0.856 128 K HN 0.385 nan 8.250 nan 0.000 0.502 129 G N 0.913 109.729 108.800 0.025 0.000 2.848 129 G HA2 0.056 4.016 3.960 0.000 0.000 0.208 129 G HA3 0.056 4.016 3.960 0.000 0.000 0.208 129 G C 0.961 175.867 174.900 0.010 0.000 1.152 129 G CA 0.331 45.442 45.100 0.017 0.000 0.789 129 G HN 0.382 nan 8.290 nan 0.000 0.531 130 G N -0.021 108.784 108.800 0.008 0.000 2.221 130 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 130 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 130 G C -0.018 174.883 174.900 0.002 0.000 1.041 130 G CA 0.549 45.651 45.100 0.004 0.000 0.807 130 G HN 1.197 nan 8.290 nan 0.000 0.502 131 N N -2.407 116.293 118.700 0.001 0.000 2.732 131 N HA 0.500 5.240 4.740 0.000 0.000 0.259 131 N C 0.538 176.045 175.510 -0.006 0.000 1.402 131 N CA -0.367 52.681 53.050 -0.002 0.000 0.829 131 N CB 0.514 38.999 38.487 -0.003 0.000 1.495 131 N HN -0.004 nan 8.380 nan 0.000 0.511 132 E N -0.370 119.826 120.200 -0.008 0.000 2.038 132 E HA -0.271 4.079 4.350 0.000 0.000 0.195 132 E C 0.710 177.297 176.600 -0.021 0.000 1.000 132 E CA 1.535 57.928 56.400 -0.011 0.000 0.803 132 E CB -0.034 29.660 29.700 -0.010 0.000 0.750 132 E HN 0.697 nan 8.360 nan 0.000 0.448 133 E N 0.514 120.697 120.200 -0.027 0.000 2.097 133 E HA -0.217 4.133 4.350 0.000 0.000 0.196 133 E C 1.989 178.547 176.600 -0.070 0.000 1.000 133 E CA 1.436 57.807 56.400 -0.048 0.000 0.804 133 E CB -0.379 29.299 29.700 -0.038 0.000 0.740 133 E HN 0.084 nan 8.360 nan 0.000 0.454 134 S N -1.091 114.585 115.700 -0.040 0.000 2.370 134 S HA -0.179 4.291 4.470 0.000 0.000 0.226 134 S C 2.014 176.609 174.600 -0.008 0.000 1.033 134 S CA 2.218 60.401 58.200 -0.028 0.000 1.011 134 S CB -0.772 62.433 63.200 0.009 0.000 0.852 134 S HN 0.605 nan 8.310 nan 0.000 0.457 135 T N -1.580 112.975 114.554 0.002 0.000 3.113 135 T HA 0.145 4.495 4.350 0.000 0.000 0.263 135 T C 1.479 176.203 174.700 0.040 0.000 1.143 135 T CA 0.721 62.837 62.100 0.027 0.000 1.090 135 T CB -0.132 68.743 68.868 0.011 0.000 0.922 135 T HN 0.434 nan 8.240 nan 0.000 0.521 136 K N 0.692 121.071 120.400 -0.035 0.000 2.216 136 K HA 0.113 4.434 4.320 0.000 0.000 0.207 136 K C 2.299 178.730 176.600 -0.281 0.000 1.041 136 K CA 1.231 57.480 56.287 -0.063 0.000 0.966 136 K CB 0.312 32.753 32.500 -0.099 0.000 0.955 136 K HN 0.466 nan 8.250 nan 0.000 0.468 137 T N -3.436 110.854 114.554 -0.440 0.000 3.004 137 T HA 0.222 4.572 4.350 0.000 0.000 0.266 137 T C 1.235 175.511 174.700 -0.707 0.000 0.986 137 T CA 0.423 62.142 62.100 -0.636 0.000 0.902 137 T CB 1.008 69.658 68.868 -0.363 0.000 1.118 137 T HN 0.328 nan 8.240 nan 0.000 0.522 138 G N 2.671 111.072 108.800 -0.665 0.000 2.166 138 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 138 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 138 G C 0.439 175.283 174.900 -0.094 0.000 0.986 138 G CA 0.195 45.118 45.100 -0.295 0.000 0.683 138 G HN 0.668 nan 8.290 nan 0.000 0.527 139 N N -2.364 116.270 118.700 -0.110 0.000 2.747 139 N HA -0.252 4.488 4.740 0.000 0.000 0.249 139 N C 1.338 176.853 175.510 0.007 0.000 1.107 139 N CA 1.464 54.494 53.050 -0.034 0.000 0.707 139 N CB -1.398 37.084 38.487 -0.009 0.000 1.054 139 N HN 1.559 nan 8.380 nan 0.000 0.555 140 A N -0.027 122.791 122.820 -0.003 0.000 2.235 140 A HA 0.443 4.763 4.320 0.000 0.000 0.208 140 A C 1.590 179.277 177.584 0.170 0.000 1.172 140 A CA 1.619 53.701 52.037 0.075 0.000 0.786 140 A CB -0.211 18.821 19.000 0.053 0.000 0.804 140 A HN 1.155 nan 8.150 nan 0.000 0.479 141 G N -0.597 108.290 108.800 0.145 0.000 2.569 141 G HA2 -0.201 3.759 3.960 0.000 0.000 0.259 141 G HA3 -0.201 3.759 3.960 0.000 0.000 0.259 141 G C 0.276 175.369 174.900 0.322 0.000 1.263 141 G CA -0.150 45.061 45.100 0.185 0.000 0.928 141 G HN 0.891 nan 8.290 nan 0.000 0.572 142 S N 0.394 116.224 115.700 0.218 0.000 2.569 142 S HA 0.341 4.811 4.470 0.000 0.000 0.274 142 S C 0.924 175.574 174.600 0.083 0.000 1.353 142 S CA 0.140 58.432 58.200 0.154 0.000 1.023 142 S CB 0.390 63.642 63.200 0.085 0.000 0.876 142 S HN 0.635 nan 8.310 nan 0.000 0.540 143 R N 2.034 122.498 120.500 -0.061 0.000 2.205 143 R HA 0.242 4.582 4.340 0.000 0.000 0.342 143 R C 0.600 176.821 176.300 -0.132 0.000 1.058 143 R CA -0.213 55.736 56.100 -0.252 0.000 0.904 143 R CB 0.124 30.264 30.300 -0.267 0.000 1.089 143 R HN 0.580 nan 8.270 nan 0.000 0.471 144 L N 1.351 122.507 121.223 -0.112 0.000 2.162 144 L HA 0.180 4.520 4.340 0.000 0.000 0.205 144 L C 0.831 177.661 176.870 -0.066 0.000 1.086 144 L CA 0.628 55.432 54.840 -0.060 0.000 0.778 144 L CB 0.058 42.090 42.059 -0.044 0.000 0.928 144 L HN 0.634 nan 8.230 nan 0.000 0.446 145 A N -1.201 121.571 122.820 -0.080 0.000 2.608 145 A HA 0.607 4.927 4.320 0.000 0.000 0.292 145 A C -1.253 176.291 177.584 -0.066 0.000 1.066 145 A CA -0.445 51.555 52.037 -0.060 0.000 0.676 145 A CB 1.272 20.247 19.000 -0.040 0.000 1.277 145 A HN 0.242 nan 8.150 nan 0.000 0.413 146 C N -1.091 118.178 119.300 -0.051 0.000 3.306 146 C HA 1.039 5.499 4.460 0.000 0.000 0.335 146 C C 0.029 175.003 174.990 -0.027 0.000 1.382 146 C CA 0.006 58.995 59.018 -0.048 0.000 1.254 146 C CB 1.184 28.870 27.740 -0.089 0.000 1.555 146 C HN 2.548 nan 8.230 nan 0.000 0.463 147 G N -0.115 108.674 108.800 -0.017 0.000 2.646 147 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 147 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 147 G C -1.636 173.254 174.900 -0.016 0.000 1.445 147 G CA -0.492 44.601 45.100 -0.012 0.000 0.814 147 G HN 1.353 nan 8.290 nan 0.000 0.495 148 V N 1.242 121.144 119.914 -0.021 0.000 2.530 148 V HA 0.289 4.409 4.120 0.000 0.000 0.282 148 V C 0.579 176.644 176.094 -0.048 0.000 1.048 148 V CA -0.322 61.957 62.300 -0.037 0.000 0.997 148 V CB 1.200 33.003 31.823 -0.033 0.000 0.987 148 V HN 0.527 nan 8.190 nan 0.000 0.477 149 I N 4.305 124.819 120.570 -0.093 0.000 2.452 149 I HA 0.428 4.598 4.170 0.000 0.000 0.287 149 I C 0.950 176.988 176.117 -0.132 0.000 1.079 149 I CA 0.538 61.752 61.300 -0.144 0.000 1.387 149 I CB 0.723 38.535 38.000 -0.314 0.000 1.404 149 I HN 0.746 nan 8.210 nan 0.000 0.522 150 G N 6.544 115.291 108.800 -0.089 0.000 2.453 150 G HA2 0.649 4.610 3.960 0.000 0.000 0.323 150 G HA3 0.649 4.610 3.960 0.000 0.000 0.323 150 G C -0.439 174.425 174.900 -0.060 0.000 1.198 150 G CA -0.826 44.234 45.100 -0.067 0.000 0.959 150 G HN 0.492 nan 8.290 nan 0.000 0.482 151 I N 1.159 121.699 120.570 -0.050 0.000 2.683 151 I HA 0.270 4.440 4.170 0.000 0.000 0.286 151 I C 0.954 177.065 176.117 -0.010 0.000 1.175 151 I CA 0.341 61.623 61.300 -0.030 0.000 1.429 151 I CB 0.812 38.798 38.000 -0.023 0.000 1.371 151 I HN 0.499 nan 8.210 nan 0.000 0.569 152 A N 6.261 129.085 122.820 0.006 0.000 2.350 152 A HA 0.526 4.846 4.320 0.000 0.000 0.318 152 A C -0.407 177.193 177.584 0.028 0.000 1.132 152 A CA -0.601 51.448 52.037 0.019 0.000 0.811 152 A CB 1.491 20.508 19.000 0.028 0.000 1.313 152 A HN 0.730 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 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