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_I 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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 1.191 115.787 114.554 0.070 0.000 2.902 2 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 2 T C -0.239 174.522 174.700 0.101 0.000 1.009 2 T CA -0.385 61.758 62.100 0.071 0.000 1.051 2 T CB 1.644 70.548 68.868 0.060 0.000 0.999 2 T HN 0.519 nan 8.240 nan 0.000 0.474 3 K N 0.710 121.165 120.400 0.092 0.000 2.464 3 K HA 0.786 5.106 4.320 -0.000 0.000 0.253 3 K C -0.988 175.666 176.600 0.089 0.000 0.933 3 K CA -0.864 55.495 56.287 0.121 0.000 0.801 3 K CB 2.586 35.155 32.500 0.116 0.000 1.271 3 K HN 0.722 nan 8.250 nan 0.000 0.430 4 A N 1.287 124.183 122.820 0.128 0.000 2.532 4 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 4 A C -1.586 176.111 177.584 0.188 0.000 1.143 4 A CA -0.765 51.322 52.037 0.084 0.000 0.728 4 A CB 2.046 20.996 19.000 -0.082 0.000 1.317 4 A HN 0.417 nan 8.150 nan 0.000 0.414 5 V N -1.172 118.827 119.914 0.141 0.000 3.178 5 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 5 V C -1.660 174.508 176.094 0.123 0.000 1.262 5 V CA -0.217 62.161 62.300 0.129 0.000 1.030 5 V CB 1.824 33.654 31.823 0.012 0.000 1.074 5 V HN 1.797 nan 8.190 nan 0.000 0.438 6 C N 4.811 124.180 119.300 0.115 0.000 2.642 6 C HA 0.756 5.215 4.460 -0.000 0.000 0.344 6 C C -1.016 173.992 174.990 0.031 0.000 1.110 6 C CA -0.311 58.762 59.018 0.091 0.000 1.298 6 C CB 0.799 28.655 27.740 0.193 0.000 1.827 6 C HN 0.848 nan 8.230 nan 0.000 0.467 7 V N 7.469 127.389 119.914 0.010 0.000 2.350 7 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 7 V C 0.054 176.147 176.094 -0.002 0.000 1.028 7 V CA -0.179 62.118 62.300 -0.004 0.000 0.860 7 V CB 1.190 33.006 31.823 -0.012 0.000 0.990 7 V HN 0.738 nan 8.190 nan 0.000 0.453 8 L N 6.065 127.287 121.223 -0.001 0.000 2.289 8 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 8 L C 0.123 176.983 176.870 -0.017 0.000 1.049 8 L CA -0.165 54.673 54.840 -0.003 0.000 0.804 8 L CB 1.034 43.102 42.059 0.014 0.000 1.195 8 L HN 0.578 nan 8.230 nan 0.000 0.428 9 K N 1.232 121.618 120.400 -0.023 0.000 2.579 9 K HA 0.777 5.097 4.320 -0.000 0.000 0.284 9 K C -0.598 175.983 176.600 -0.032 0.000 0.990 9 K CA -0.752 55.519 56.287 -0.026 0.000 0.880 9 K CB 2.705 35.192 32.500 -0.022 0.000 1.488 9 K HN 0.719 nan 8.250 nan 0.000 0.425 10 G N -0.245 108.537 108.800 -0.031 0.000 2.753 10 G HA2 0.158 4.118 3.960 -0.000 0.000 0.303 10 G HA3 0.158 4.118 3.960 -0.000 0.000 0.303 10 G C -0.719 174.167 174.900 -0.024 0.000 1.242 10 G CA -0.367 44.714 45.100 -0.032 0.000 0.810 10 G HN 0.510 nan 8.290 nan 0.000 0.515 11 D N -0.080 120.308 120.400 -0.021 0.000 2.249 11 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 11 D C 1.605 177.898 176.300 -0.012 0.000 0.962 11 D CA 1.121 55.112 54.000 -0.014 0.000 0.860 11 D CB 0.312 41.106 40.800 -0.011 0.000 0.955 11 D HN 0.428 nan 8.370 nan 0.000 0.505 12 G N 1.181 109.973 108.800 -0.014 0.000 2.695 12 G HA2 0.280 4.240 3.960 -0.000 0.000 0.213 12 G HA3 0.280 4.240 3.960 -0.000 0.000 0.213 12 G C -1.633 173.257 174.900 -0.017 0.000 1.406 12 G CA -0.424 44.669 45.100 -0.012 0.000 1.049 12 G HN -0.048 nan 8.290 nan 0.000 0.573 13 P HA 0.184 nan 4.420 nan 0.000 0.255 13 P C 0.065 177.347 177.300 -0.031 0.000 1.248 13 P CA -0.062 63.026 63.100 -0.021 0.000 0.807 13 P CB 0.359 32.049 31.700 -0.017 0.000 1.150 14 V N 2.636 122.527 119.914 -0.038 0.000 2.530 14 V HA 0.219 4.339 4.120 -0.000 0.000 0.282 14 V C 0.462 176.529 176.094 -0.045 0.000 1.048 14 V CA 0.294 62.562 62.300 -0.054 0.000 0.997 14 V CB 0.457 32.236 31.823 -0.073 0.000 0.987 14 V HN 0.320 nan 8.190 nan 0.000 0.477 15 Q N 3.908 123.681 119.800 -0.045 0.000 2.578 15 Q HA 0.773 5.113 4.340 -0.000 0.000 0.284 15 Q C -0.680 175.298 176.000 -0.036 0.000 0.960 15 Q CA -0.689 55.093 55.803 -0.035 0.000 0.809 15 Q CB 2.368 31.089 28.738 -0.029 0.000 1.462 15 Q HN 0.881 nan 8.270 nan 0.000 0.392 16 G N 0.526 109.309 108.800 -0.029 0.000 2.349 16 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 16 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 16 G C -1.869 173.012 174.900 -0.032 0.000 1.380 16 G CA -0.829 44.250 45.100 -0.034 0.000 0.811 16 G HN 0.574 nan 8.290 nan 0.000 0.519 17 I N 0.685 121.224 120.570 -0.052 0.000 2.466 17 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 17 I C -0.916 175.121 176.117 -0.133 0.000 1.026 17 I CA -0.852 60.403 61.300 -0.075 0.000 1.078 17 I CB 2.070 40.021 38.000 -0.081 0.000 1.249 17 I HN 0.169 nan 8.210 nan 0.000 0.429 18 I N 5.556 126.038 120.570 -0.145 0.000 2.466 18 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 18 I C -0.471 175.375 176.117 -0.452 0.000 1.026 18 I CA -0.626 60.503 61.300 -0.286 0.000 1.078 18 I CB 1.637 39.549 38.000 -0.146 0.000 1.249 18 I HN 0.541 nan 8.210 nan 0.000 0.429 19 N N 5.877 124.079 118.700 -0.831 0.000 2.492 19 N HA 0.607 5.347 4.740 -0.000 0.000 0.289 19 N C -1.183 173.731 175.510 -0.994 0.000 1.133 19 N CA -0.216 52.258 53.050 -0.959 0.000 0.961 19 N CB 2.107 39.575 38.487 -1.699 0.000 1.186 19 N HN 0.257 nan 8.380 nan 0.000 0.493 20 F N 0.022 119.792 119.950 -0.300 0.000 2.565 20 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 20 F C 0.340 176.233 175.800 0.155 0.000 1.091 20 F CA -0.752 57.248 58.000 0.001 0.000 0.915 20 F CB 2.278 41.286 39.000 0.014 0.000 1.208 20 F HN 0.319 nan 8.300 nan 0.000 0.453 21 E N 2.114 122.594 120.200 0.467 0.000 2.321 21 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 21 E C -1.796 174.954 176.600 0.249 0.000 0.902 21 E CA -0.699 55.916 56.400 0.357 0.000 0.758 21 E CB 2.120 32.076 29.700 0.427 0.000 1.213 21 E HN 0.703 nan 8.360 nan 0.000 0.426 22 Q N 4.491 124.396 119.800 0.175 0.000 2.414 22 Q HA 0.232 4.572 4.340 -0.000 0.000 0.256 22 Q C -0.083 175.971 176.000 0.090 0.000 0.974 22 Q CA -0.550 55.329 55.803 0.126 0.000 0.723 22 Q CB 0.889 29.697 28.738 0.117 0.000 1.281 22 Q HN 0.466 nan 8.270 nan 0.000 0.470 23 K N 1.486 121.930 120.400 0.072 0.000 2.155 23 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 23 K C -0.215 176.411 176.600 0.042 0.000 1.052 23 K CA 0.939 57.258 56.287 0.052 0.000 0.948 23 K CB 0.425 32.948 32.500 0.038 0.000 0.728 23 K HN 0.571 nan 8.250 nan 0.000 0.448 24 E N 0.756 120.981 120.200 0.042 0.000 2.166 24 E HA 0.093 4.443 4.350 -0.000 0.000 0.275 24 E C 0.436 177.058 176.600 0.036 0.000 0.941 24 E CA -0.245 56.175 56.400 0.033 0.000 0.784 24 E CB 1.833 31.550 29.700 0.028 0.000 1.115 24 E HN -0.085 nan 8.360 nan 0.000 0.399 25 S N 3.258 118.975 115.700 0.028 0.000 2.412 25 S HA -0.240 4.230 4.470 -0.000 0.000 0.246 25 S C 0.997 175.612 174.600 0.026 0.000 1.073 25 S CA 1.772 59.987 58.200 0.025 0.000 1.186 25 S CB -0.055 63.155 63.200 0.017 0.000 1.084 25 S HN 0.526 nan 8.310 nan 0.000 0.434 26 N N 0.986 119.698 118.700 0.020 0.000 2.541 26 N HA 0.310 5.050 4.740 -0.000 0.000 0.297 26 N C 0.012 175.538 175.510 0.026 0.000 1.503 26 N CA 0.308 53.370 53.050 0.019 0.000 0.919 26 N CB 0.755 39.239 38.487 -0.004 0.000 1.305 26 N HN 0.442 nan 8.380 nan 0.000 0.501 27 G N 1.047 109.869 108.800 0.037 0.000 2.535 27 G HA2 0.302 4.262 3.960 -0.000 0.000 0.282 27 G HA3 0.302 4.262 3.960 -0.000 0.000 0.282 27 G C -2.448 172.487 174.900 0.058 0.000 1.350 27 G CA -0.698 44.426 45.100 0.041 0.000 1.039 27 G HN 0.010 nan 8.290 nan 0.000 0.509 28 P HA 0.252 nan 4.420 nan 0.000 0.274 28 P C -0.681 176.681 177.300 0.103 0.000 1.231 28 P CA -0.210 62.937 63.100 0.077 0.000 0.790 28 P CB 1.451 33.187 31.700 0.061 0.000 0.951 29 V N 2.903 122.899 119.914 0.137 0.000 2.398 29 V HA 0.277 4.396 4.120 -0.000 0.000 0.286 29 V C 0.688 176.902 176.094 0.201 0.000 1.026 29 V CA -0.673 61.742 62.300 0.191 0.000 0.868 29 V CB 1.223 33.193 31.823 0.245 0.000 0.982 29 V HN 0.509 nan 8.190 nan 0.000 0.443 30 K N 3.765 124.297 120.400 0.220 0.000 2.297 30 K HA 0.573 4.893 4.320 -0.000 0.000 0.286 30 K C -1.243 175.589 176.600 0.387 0.000 1.053 30 K CA -0.293 56.137 56.287 0.238 0.000 0.940 30 K CB 1.262 33.833 32.500 0.118 0.000 1.019 30 K HN 0.516 nan 8.250 nan 0.000 0.475 31 V N 6.020 126.113 119.914 0.298 0.000 2.444 31 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 31 V C -1.076 175.156 176.094 0.230 0.000 1.022 31 V CA -0.640 61.709 62.300 0.082 0.000 0.850 31 V CB 0.500 32.319 31.823 -0.006 0.000 0.992 31 V HN 0.958 nan 8.190 nan 0.000 0.426 32 W N 3.637 124.819 121.300 -0.198 0.000 3.146 32 W HA 0.912 5.572 4.660 -0.000 0.000 0.319 32 W C -0.192 176.256 176.519 -0.120 0.000 1.258 32 W CA -0.041 57.231 57.345 -0.122 0.000 1.189 32 W CB 1.153 30.566 29.460 -0.079 0.000 1.412 32 W HN 1.007 nan 8.180 nan 0.000 0.567 33 G N 0.441 109.207 108.800 -0.057 0.000 2.368 33 G HA2 0.439 4.399 3.960 -0.000 0.000 0.269 33 G HA3 0.439 4.399 3.960 -0.000 0.000 0.269 33 G C -1.637 173.227 174.900 -0.061 0.000 1.291 33 G CA -0.230 44.780 45.100 -0.151 0.000 0.903 33 G HN 1.112 nan 8.290 nan 0.000 0.483 34 S N -1.017 114.637 115.700 -0.077 0.000 2.546 34 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 34 S C -1.161 173.395 174.600 -0.073 0.000 1.121 34 S CA -0.645 57.517 58.200 -0.062 0.000 0.887 34 S CB 1.121 64.300 63.200 -0.036 0.000 1.094 34 S HN 0.736 nan 8.310 nan 0.000 0.474 35 I N 4.169 124.688 120.570 -0.084 0.000 2.466 35 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 35 I C -0.271 175.799 176.117 -0.078 0.000 1.026 35 I CA -0.747 60.503 61.300 -0.083 0.000 1.078 35 I CB 2.089 40.024 38.000 -0.108 0.000 1.249 35 I HN 0.634 nan 8.210 nan 0.000 0.429 36 K N 3.092 123.453 120.400 -0.065 0.000 2.313 36 K HA 0.859 5.178 4.320 -0.000 0.000 0.235 36 K C 0.623 177.185 176.600 -0.063 0.000 1.035 36 K CA -0.386 55.867 56.287 -0.057 0.000 0.868 36 K CB 1.837 34.314 32.500 -0.039 0.000 1.232 36 K HN 0.700 nan 8.250 nan 0.000 0.459 37 G N -0.131 108.639 108.800 -0.051 0.000 2.157 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 37 G C -0.238 174.624 174.900 -0.062 0.000 0.979 37 G CA 0.299 45.371 45.100 -0.047 0.000 0.650 37 G HN 0.348 nan 8.290 nan 0.000 0.529 38 L N 1.665 122.833 121.223 -0.091 0.000 2.399 38 L HA 0.563 4.903 4.340 -0.000 0.000 0.266 38 L C 1.536 178.401 176.870 -0.008 0.000 1.114 38 L CA -0.273 54.483 54.840 -0.140 0.000 0.804 38 L CB 1.004 42.869 42.059 -0.323 0.000 1.146 38 L HN 0.331 nan 8.230 nan 0.000 0.451 39 T N -1.297 113.307 114.554 0.083 0.000 2.940 39 T HA 0.115 4.465 4.350 -0.000 0.000 0.309 39 T C 0.059 174.897 174.700 0.230 0.000 1.056 39 T CA -0.869 61.324 62.100 0.155 0.000 1.137 39 T CB 0.402 69.374 68.868 0.175 0.000 0.976 39 T HN 0.692 nan 8.240 nan 0.000 0.547 40 E N 1.814 122.085 120.200 0.118 0.000 2.415 40 E HA 0.458 4.808 4.350 -0.000 0.000 0.262 40 E C 0.720 177.369 176.600 0.081 0.000 1.038 40 E CA -0.500 55.955 56.400 0.093 0.000 0.921 40 E CB -0.132 29.595 29.700 0.045 0.000 0.950 40 E HN 1.255 nan 8.360 nan 0.000 0.438 41 G N 1.233 110.070 108.800 0.062 0.000 2.396 41 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.254 41 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.254 41 G C -1.202 173.671 174.900 -0.045 0.000 1.248 41 G CA -0.555 44.537 45.100 -0.014 0.000 1.033 41 G HN 0.466 nan 8.290 nan 0.000 0.502 42 L N 1.842 122.978 121.223 -0.145 0.000 2.349 42 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 42 L C 0.456 177.139 176.870 -0.311 0.000 1.115 42 L CA -0.038 54.729 54.840 -0.123 0.000 0.820 42 L CB 1.065 43.083 42.059 -0.067 0.000 1.135 42 L HN 0.597 nan 8.230 nan 0.000 0.445 43 H N 1.643 120.728 119.070 0.025 0.000 2.759 43 H HA 0.364 4.920 4.556 -0.000 0.000 0.354 43 H C 0.030 175.411 175.328 0.088 0.000 1.074 43 H CA -0.734 55.353 56.048 0.065 0.000 1.226 43 H CB 1.874 31.668 29.762 0.053 0.000 1.648 43 H HN 0.743 nan 8.280 nan 0.000 0.529 44 G N 1.376 110.314 108.800 0.230 0.000 2.554 44 G HA2 0.207 4.167 3.960 -0.000 0.000 0.238 44 G HA3 0.207 4.167 3.960 -0.000 0.000 0.238 44 G C -1.028 173.936 174.900 0.108 0.000 1.259 44 G CA 0.147 45.316 45.100 0.116 0.000 0.843 44 G HN 0.384 nan 8.290 nan 0.000 0.582 45 F N 1.915 121.566 119.950 -0.499 0.000 2.831 45 F HA 0.460 4.987 4.527 -0.000 0.000 0.346 45 F C -0.676 174.828 175.800 -0.493 0.000 1.224 45 F CA -0.912 56.887 58.000 -0.335 0.000 1.048 45 F CB 1.127 40.064 39.000 -0.106 0.000 1.339 45 F HN 0.643 nan 8.300 nan 0.000 0.514 46 H N 2.576 121.625 119.070 -0.034 0.000 2.980 46 H HA 0.678 5.233 4.556 -0.000 0.000 0.367 46 H C -1.250 174.033 175.328 -0.075 0.000 1.206 46 H CA -1.344 54.633 56.048 -0.119 0.000 1.126 46 H CB 1.891 31.431 29.762 -0.370 0.000 1.838 46 H HN 0.200 nan 8.280 nan 0.000 0.552 47 V N 2.748 122.699 119.914 0.062 0.000 2.406 47 V HA 0.120 4.240 4.120 -0.000 0.000 0.272 47 V C 0.217 176.382 176.094 0.119 0.000 1.043 47 V CA -0.292 62.052 62.300 0.074 0.000 0.915 47 V CB 0.048 31.898 31.823 0.045 0.000 0.988 47 V HN 0.719 nan 8.190 nan 0.000 0.466 48 H N 2.580 121.633 119.070 -0.027 0.000 2.508 48 H HA 0.246 4.801 4.556 -0.000 0.000 0.344 48 H C 0.828 176.062 175.328 -0.156 0.000 1.192 48 H CA -0.502 55.527 56.048 -0.031 0.000 1.290 48 H CB 2.211 31.968 29.762 -0.007 0.000 1.571 48 H HN 0.719 nan 8.280 nan 0.000 0.555 49 E N 1.303 121.381 120.200 -0.203 0.000 2.051 49 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 49 E C -0.440 175.852 176.600 -0.514 0.000 0.991 49 E CA 1.086 57.185 56.400 -0.502 0.000 0.799 49 E CB 0.252 29.365 29.700 -0.980 0.000 0.748 49 E HN 0.225 nan 8.360 nan 0.000 0.449 50 F N -0.710 119.238 119.950 -0.005 0.000 2.443 50 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 50 F C 0.966 176.736 175.800 -0.050 0.000 1.104 50 F CA -1.008 56.968 58.000 -0.039 0.000 1.013 50 F CB 1.624 40.617 39.000 -0.012 0.000 1.136 50 F HN -0.150 nan 8.300 nan 0.000 0.470 51 G N 1.191 110.063 108.800 0.120 0.000 3.581 51 G HA2 0.100 4.059 3.960 -0.000 0.000 0.255 51 G HA3 0.100 4.059 3.960 -0.000 0.000 0.255 51 G C -0.742 174.186 174.900 0.047 0.000 1.121 51 G CA -0.117 45.005 45.100 0.036 0.000 1.739 51 G HN 0.495 nan 8.290 nan 0.000 0.646 52 D N 0.159 120.611 120.400 0.088 0.000 2.414 52 D HA 0.121 4.760 4.640 -0.000 0.000 0.232 52 D C 0.190 176.510 176.300 0.034 0.000 1.070 52 D CA -0.584 53.444 54.000 0.046 0.000 0.839 52 D CB 0.734 41.551 40.800 0.029 0.000 1.079 52 D HN 0.197 nan 8.370 nan 0.000 0.521 53 N N 2.402 121.106 118.700 0.007 0.000 2.238 53 N HA -0.051 4.689 4.740 -0.000 0.000 0.222 53 N C 0.995 176.501 175.510 -0.007 0.000 1.133 53 N CA 0.096 53.144 53.050 -0.003 0.000 0.854 53 N CB 0.570 39.049 38.487 -0.012 0.000 1.041 53 N HN 0.431 nan 8.380 nan 0.000 0.510 54 T N -2.610 111.939 114.554 -0.008 0.000 2.915 54 T HA 0.012 4.362 4.350 -0.000 0.000 0.269 54 T C 1.369 176.063 174.700 -0.009 0.000 1.071 54 T CA 0.867 62.960 62.100 -0.012 0.000 1.132 54 T CB -0.034 68.823 68.868 -0.018 0.000 0.878 54 T HN 0.159 nan 8.240 nan 0.000 0.479 55 A N 0.685 123.502 122.820 -0.005 0.000 2.610 55 A HA 0.724 5.044 4.320 -0.000 0.000 0.286 55 A C 1.203 178.784 177.584 -0.004 0.000 1.306 55 A CA 0.060 52.095 52.037 -0.003 0.000 0.942 55 A CB -0.887 18.114 19.000 0.002 0.000 1.112 55 A HN 1.237 nan 8.150 nan 0.000 0.527 56 G N -1.470 107.324 108.800 -0.009 0.000 2.681 56 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 56 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 56 G C 0.770 175.656 174.900 -0.023 0.000 1.353 56 G CA -0.385 44.705 45.100 -0.017 0.000 0.872 56 G HN 0.777 nan 8.290 nan 0.000 0.557 57 C N -0.083 119.190 119.300 -0.044 0.000 2.409 57 C HA 0.053 4.513 4.460 -0.000 0.000 0.288 57 C C 3.040 178.001 174.990 -0.049 0.000 1.395 57 C CA 1.673 60.647 59.018 -0.073 0.000 1.792 57 C CB -1.812 25.850 27.740 -0.129 0.000 1.847 57 C HN 0.873 nan 8.230 nan 0.000 0.534 58 T N 1.607 116.152 114.554 -0.014 0.000 2.833 58 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 58 T C 1.835 176.567 174.700 0.054 0.000 1.054 58 T CA 1.966 64.079 62.100 0.021 0.000 1.135 58 T CB -0.288 68.594 68.868 0.023 0.000 0.869 58 T HN 0.712 nan 8.240 nan 0.000 0.466 59 S N 1.486 117.215 115.700 0.049 0.000 2.555 59 S HA 0.199 4.669 4.470 -0.000 0.000 0.230 59 S C 2.261 176.965 174.600 0.174 0.000 0.978 59 S CA 0.440 58.692 58.200 0.085 0.000 0.934 59 S CB -0.260 62.965 63.200 0.041 0.000 0.766 59 S HN 0.568 nan 8.310 nan 0.000 0.533 60 A N 1.348 124.248 122.820 0.133 0.000 2.209 60 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 60 A C 1.492 179.214 177.584 0.230 0.000 1.158 60 A CA 0.727 52.864 52.037 0.166 0.000 0.742 60 A CB -1.029 17.977 19.000 0.009 0.000 0.790 60 A HN 0.873 nan 8.150 nan 0.000 0.472 61 G N -0.773 108.189 108.800 0.271 0.000 2.593 61 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.237 61 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.237 61 G C -2.553 172.461 174.900 0.190 0.000 1.312 61 G CA -0.181 45.052 45.100 0.221 0.000 0.896 61 G HN 0.517 nan 8.290 nan 0.000 0.574 62 P HA 0.321 nan 4.420 nan 0.000 0.297 62 P C -0.219 176.951 177.300 -0.216 0.000 1.307 62 P CA -0.584 62.482 63.100 -0.057 0.000 0.773 62 P CB 0.482 32.077 31.700 -0.175 0.000 1.265 63 H N -0.845 117.865 119.070 -0.600 0.000 2.972 63 H HA 0.014 4.570 4.556 -0.000 0.000 0.343 63 H C 0.037 175.136 175.328 -0.381 0.000 1.054 63 H CA -0.376 55.296 56.048 -0.626 0.000 1.412 63 H CB 0.016 29.481 29.762 -0.495 0.000 1.385 63 H HN 0.351 nan 8.280 nan 0.000 0.600 64 F N 3.444 123.242 119.950 -0.254 0.000 2.541 64 F HA -0.015 4.512 4.527 -0.000 0.000 0.378 64 F C 0.302 175.981 175.800 -0.201 0.000 1.068 64 F CA -0.248 57.615 58.000 -0.228 0.000 1.199 64 F CB 0.225 39.122 39.000 -0.171 0.000 1.091 64 F HN 0.518 nan 8.300 nan 0.000 0.555 65 N N 8.215 126.572 118.700 -0.572 0.000 2.697 65 N HA 0.237 4.977 4.740 -0.000 0.000 0.253 65 N C -2.100 173.142 175.510 -0.447 0.000 1.604 65 N CA -1.542 51.203 53.050 -0.509 0.000 0.772 65 N CB 0.598 38.845 38.487 -0.401 0.000 1.267 65 N HN 0.258 nan 8.380 nan 0.000 0.510 66 P HA -0.078 nan 4.420 nan 0.000 0.217 66 P C 1.106 178.291 177.300 -0.191 0.000 1.150 66 P CA 0.745 63.641 63.100 -0.340 0.000 0.832 66 P CB 0.594 32.065 31.700 -0.382 0.000 0.787 67 L N -0.855 120.236 121.223 -0.220 0.000 2.610 67 L HA 0.072 4.412 4.340 -0.000 0.000 0.232 67 L C 0.607 177.442 176.870 -0.060 0.000 1.149 67 L CA 0.268 55.054 54.840 -0.090 0.000 0.872 67 L CB -0.874 41.147 42.059 -0.063 0.000 0.992 67 L HN -0.068 nan 8.230 nan 0.000 0.447 68 S N 0.582 116.236 115.700 -0.077 0.000 3.628 68 S HA -0.137 4.333 4.470 -0.000 0.000 0.373 68 S C 0.597 175.198 174.600 0.001 0.000 0.968 68 S CA 0.515 58.694 58.200 -0.035 0.000 1.215 68 S CB -0.887 62.296 63.200 -0.027 0.000 0.912 68 S HN 0.399 nan 8.310 nan 0.000 0.495 69 R N 0.802 121.321 120.500 0.030 0.000 2.602 69 R HA 0.486 4.825 4.340 -0.000 0.000 0.237 69 R C 0.606 176.951 176.300 0.075 0.000 1.219 69 R CA -0.643 55.476 56.100 0.032 0.000 1.121 69 R CB 0.400 30.698 30.300 -0.004 0.000 1.408 69 R HN 0.181 nan 8.270 nan 0.000 0.559 70 K N 0.794 121.179 120.400 -0.026 0.000 2.106 70 K HA 0.161 4.481 4.320 -0.000 0.000 0.246 70 K C -0.079 176.297 176.600 -0.373 0.000 0.987 70 K CA -0.718 55.528 56.287 -0.068 0.000 0.904 70 K CB 0.737 33.206 32.500 -0.050 0.000 1.071 70 K HN 0.484 nan 8.250 nan 0.000 0.453 71 H N -0.570 118.142 119.070 -0.596 0.000 2.897 71 H HA 0.279 4.835 4.556 -0.000 0.000 0.347 71 H C 0.124 175.238 175.328 -0.357 0.000 1.068 71 H CA 1.274 56.834 56.048 -0.814 0.000 1.426 71 H CB 0.503 30.033 29.762 -0.387 0.000 1.410 71 H HN 0.722 nan 8.280 nan 0.000 0.597 72 G N 1.700 109.897 108.800 -1.005 0.000 2.731 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.309 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.309 72 G C -0.466 174.109 174.900 -0.543 0.000 1.273 72 G CA -0.471 44.269 45.100 -0.600 0.000 0.798 72 G HN 0.890 nan 8.290 nan 0.000 0.509 73 G N -0.797 107.859 108.800 -0.239 0.000 2.488 73 G HA2 0.577 4.537 3.960 -0.000 0.000 0.318 73 G HA3 0.577 4.537 3.960 -0.000 0.000 0.318 73 G C -1.088 173.771 174.900 -0.068 0.000 1.188 73 G CA -1.001 44.035 45.100 -0.107 0.000 0.944 73 G HN 0.321 nan 8.290 nan 0.000 0.495 74 P HA -0.071 nan 4.420 nan 0.000 0.219 74 P C 1.108 178.413 177.300 0.009 0.000 1.146 74 P CA 1.146 64.258 63.100 0.020 0.000 0.808 74 P CB 0.349 32.084 31.700 0.058 0.000 0.779 75 K N -0.819 119.580 120.400 -0.001 0.000 2.444 75 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 75 K C 0.105 176.696 176.600 -0.016 0.000 1.024 75 K CA 0.073 56.359 56.287 -0.002 0.000 1.077 75 K CB 0.065 32.566 32.500 0.001 0.000 0.833 75 K HN 0.134 nan 8.250 nan 0.000 0.517 76 D N 1.540 121.919 120.400 -0.036 0.000 2.264 76 D HA -0.057 4.583 4.640 -0.000 0.000 0.250 76 D C 1.155 177.429 176.300 -0.043 0.000 1.113 76 D CA 0.004 53.975 54.000 -0.048 0.000 0.871 76 D CB 1.525 42.277 40.800 -0.080 0.000 1.167 76 D HN 0.122 nan 8.370 nan 0.000 0.447 77 E N 2.380 122.562 120.200 -0.031 0.000 2.086 77 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 77 E C 0.457 177.035 176.600 -0.037 0.000 1.012 77 E CA 1.294 57.680 56.400 -0.024 0.000 0.812 77 E CB -0.314 29.376 29.700 -0.018 0.000 0.743 77 E HN 0.425 nan 8.360 nan 0.000 0.453 78 E N 1.587 121.755 120.200 -0.053 0.000 1.893 78 E HA 0.174 4.524 4.350 -0.000 0.000 0.269 78 E C -0.497 176.028 176.600 -0.126 0.000 1.129 78 E CA -0.299 56.057 56.400 -0.073 0.000 0.904 78 E CB -0.012 29.648 29.700 -0.066 0.000 1.077 78 E HN 0.333 nan 8.360 nan 0.000 0.407 79 R N 1.914 122.338 120.500 -0.127 0.000 2.707 79 R HA 0.438 4.778 4.340 -0.000 0.000 0.272 79 R C -0.877 175.351 176.300 -0.120 0.000 1.011 79 R CA -0.934 55.050 56.100 -0.194 0.000 0.893 79 R CB 0.676 30.891 30.300 -0.141 0.000 1.233 79 R HN 0.338 nan 8.270 nan 0.000 0.464 80 H N 0.419 119.450 119.070 -0.065 0.000 2.815 80 H HA 0.020 4.575 4.556 -0.000 0.000 0.350 80 H C 1.141 176.396 175.328 -0.122 0.000 1.080 80 H CA -0.453 55.543 56.048 -0.087 0.000 1.433 80 H CB 1.375 31.141 29.762 0.007 0.000 1.432 80 H HN 0.305 nan 8.280 nan 0.000 0.592 81 V N 2.975 122.811 119.914 -0.130 0.000 2.453 81 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 81 V C 2.199 178.288 176.094 -0.008 0.000 1.068 81 V CA 2.315 64.505 62.300 -0.183 0.000 1.070 81 V CB -0.619 30.879 31.823 -0.542 0.000 0.664 81 V HN 1.070 nan 8.190 nan 0.000 0.461 82 G N -1.153 107.678 108.800 0.052 0.000 3.042 82 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.212 82 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.212 82 G C 0.125 175.101 174.900 0.126 0.000 1.166 82 G CA -0.194 44.981 45.100 0.124 0.000 0.767 82 G HN 0.427 nan 8.290 nan 0.000 0.546 83 D N 0.826 121.318 120.400 0.154 0.000 2.342 83 D HA 0.192 4.832 4.640 -0.000 0.000 0.260 83 D C 0.869 177.265 176.300 0.160 0.000 1.278 83 D CA 0.175 54.297 54.000 0.204 0.000 0.910 83 D CB 1.314 42.159 40.800 0.076 0.000 1.079 83 D HN 0.110 nan 8.370 nan 0.000 0.496 84 L N 1.743 123.076 121.223 0.183 0.000 3.066 84 L HA 0.273 4.612 4.340 -0.000 0.000 0.265 84 L C 1.498 178.490 176.870 0.204 0.000 1.232 84 L CA -0.360 54.589 54.840 0.181 0.000 1.031 84 L CB -0.026 42.155 42.059 0.204 0.000 1.379 84 L HN 0.575 nan 8.230 nan 0.000 0.563 85 G N 1.101 110.008 108.800 0.179 0.000 2.531 85 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.274 85 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.274 85 G C -0.199 174.784 174.900 0.138 0.000 1.159 85 G CA -0.333 44.855 45.100 0.147 0.000 0.969 85 G HN 0.312 nan 8.290 nan 0.000 0.554 86 N N 0.192 118.951 118.700 0.099 0.000 2.272 86 N HA 0.596 5.336 4.740 -0.000 0.000 0.305 86 N C 0.086 175.593 175.510 -0.005 0.000 1.103 86 N CA 0.240 53.330 53.050 0.067 0.000 0.791 86 N CB 2.325 40.840 38.487 0.047 0.000 1.356 86 N HN 1.188 nan 8.380 nan 0.000 0.486 87 V N -1.131 118.741 119.914 -0.071 0.000 2.834 87 V HA 0.705 4.825 4.120 -0.000 0.000 0.313 87 V C 0.118 176.193 176.094 -0.032 0.000 1.060 87 V CA -0.369 61.835 62.300 -0.161 0.000 0.989 87 V CB 1.607 33.178 31.823 -0.419 0.000 1.041 87 V HN 0.544 nan 8.190 nan 0.000 0.459 88 T N 3.026 117.559 114.554 -0.036 0.000 2.791 88 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 88 T C 0.015 174.729 174.700 0.023 0.000 0.999 88 T CA 0.108 62.217 62.100 0.016 0.000 0.952 88 T CB 1.142 70.008 68.868 -0.003 0.000 0.938 88 T HN 1.307 nan 8.240 nan 0.000 0.444 89 A N 3.625 126.496 122.820 0.085 0.000 2.328 89 A HA 0.589 4.908 4.320 -0.000 0.000 0.284 89 A C 0.472 178.078 177.584 0.038 0.000 1.160 89 A CA -0.822 51.247 52.037 0.053 0.000 0.818 89 A CB 0.157 19.204 19.000 0.080 0.000 1.087 89 A HN 0.872 nan 8.150 nan 0.000 0.504 90 D N 1.492 121.900 120.400 0.014 0.000 2.398 90 D HA 0.097 4.736 4.640 -0.000 0.000 0.264 90 D C 1.024 177.333 176.300 0.015 0.000 1.263 90 D CA -0.038 53.969 54.000 0.011 0.000 1.037 90 D CB 0.301 41.103 40.800 0.002 0.000 1.101 90 D HN 0.517 nan 8.370 nan 0.000 0.551 91 K N -1.385 119.021 120.400 0.011 0.000 2.362 91 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 91 K C 0.330 176.936 176.600 0.010 0.000 1.046 91 K CA 1.029 57.323 56.287 0.012 0.000 0.952 91 K CB -0.132 32.373 32.500 0.008 0.000 0.753 91 K HN 0.177 nan 8.250 nan 0.000 0.466 92 D N 0.466 120.869 120.400 0.005 0.000 2.339 92 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 92 D C 0.891 177.190 176.300 -0.001 0.000 1.050 92 D CA 0.858 54.858 54.000 0.001 0.000 0.856 92 D CB 0.730 41.529 40.800 -0.002 0.000 0.922 92 D HN 0.505 nan 8.370 nan 0.000 0.518 93 G N 0.358 109.160 108.800 0.003 0.000 2.143 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 93 G C 0.220 175.105 174.900 -0.025 0.000 0.981 93 G CA 0.151 45.248 45.100 -0.004 0.000 0.665 93 G HN 0.269 nan 8.290 nan 0.000 0.528 94 V N 0.697 120.599 119.914 -0.020 0.000 2.398 94 V HA 0.783 4.903 4.120 -0.000 0.000 0.286 94 V C 0.540 176.612 176.094 -0.036 0.000 1.026 94 V CA -0.216 62.064 62.300 -0.033 0.000 0.868 94 V CB 1.659 33.467 31.823 -0.024 0.000 0.982 94 V HN 1.133 nan 8.190 nan 0.000 0.443 95 A N 3.527 126.310 122.820 -0.061 0.000 2.256 95 A HA 0.599 4.919 4.320 -0.000 0.000 0.317 95 A C -0.463 177.071 177.584 -0.083 0.000 1.318 95 A CA -0.572 51.419 52.037 -0.076 0.000 0.894 95 A CB 0.162 19.092 19.000 -0.116 0.000 1.165 95 A HN 0.742 nan 8.150 nan 0.000 0.525 96 D N 2.342 122.706 120.400 -0.059 0.000 2.339 96 D HA 0.343 4.983 4.640 -0.000 0.000 0.241 96 D C -0.254 176.012 176.300 -0.057 0.000 1.183 96 D CA 0.299 54.274 54.000 -0.041 0.000 0.859 96 D CB 1.554 42.346 40.800 -0.014 0.000 1.067 96 D HN 0.186 nan 8.370 nan 0.000 0.484 97 V N 2.038 121.910 119.914 -0.069 0.000 2.439 97 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 97 V C 0.364 176.468 176.094 0.017 0.000 1.039 97 V CA -0.219 62.020 62.300 -0.102 0.000 0.913 97 V CB 1.582 33.274 31.823 -0.217 0.000 0.983 97 V HN 0.509 nan 8.190 nan 0.000 0.460 98 S N 5.977 121.689 115.700 0.019 0.000 2.680 98 S HA 0.685 5.155 4.470 -0.000 0.000 0.262 98 S C -1.181 173.455 174.600 0.060 0.000 1.138 98 S CA -0.389 57.856 58.200 0.075 0.000 1.072 98 S CB 0.279 63.505 63.200 0.044 0.000 1.097 98 S HN 0.549 nan 8.310 nan 0.000 0.468 99 I N 2.893 123.523 120.570 0.100 0.000 2.769 99 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 99 I C -0.502 175.684 176.117 0.115 0.000 1.128 99 I CA -0.586 60.776 61.300 0.103 0.000 1.031 99 I CB 2.413 40.499 38.000 0.144 0.000 1.235 99 I HN 0.530 nan 8.210 nan 0.000 0.423 100 E N 3.481 123.737 120.200 0.095 0.000 2.234 100 E HA 0.442 4.792 4.350 -0.000 0.000 0.266 100 E C -1.895 174.766 176.600 0.102 0.000 0.877 100 E CA -0.560 55.898 56.400 0.096 0.000 0.758 100 E CB 2.254 31.991 29.700 0.061 0.000 1.170 100 E HN 0.548 nan 8.360 nan 0.000 0.415 101 D N 0.997 121.470 120.400 0.122 0.000 2.819 101 D HA 0.205 4.845 4.640 -0.000 0.000 0.232 101 D C -0.177 176.190 176.300 0.111 0.000 1.160 101 D CA -0.415 53.655 54.000 0.117 0.000 0.858 101 D CB 1.580 42.465 40.800 0.142 0.000 1.610 101 D HN 0.266 nan 8.370 nan 0.000 0.481 102 S N 1.076 116.831 115.700 0.091 0.000 2.559 102 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 102 S C 1.028 175.684 174.600 0.094 0.000 1.000 102 S CA -0.214 58.035 58.200 0.082 0.000 0.948 102 S CB 0.466 63.701 63.200 0.058 0.000 0.870 102 S HN 0.287 nan 8.310 nan 0.000 0.497 103 V N 2.261 122.243 119.914 0.113 0.000 2.795 103 V HA 0.322 4.442 4.120 -0.000 0.000 0.243 103 V C 1.173 177.386 176.094 0.199 0.000 1.069 103 V CA 0.350 62.740 62.300 0.149 0.000 1.089 103 V CB -0.263 31.625 31.823 0.108 0.000 0.756 103 V HN 0.693 nan 8.190 nan 0.000 0.471 104 I N -1.200 119.469 120.570 0.165 0.000 2.779 104 I HA 0.528 4.697 4.170 -0.000 0.000 0.285 104 I C 0.062 176.282 176.117 0.171 0.000 1.134 104 I CA 0.519 61.926 61.300 0.179 0.000 1.398 104 I CB 1.036 39.136 38.000 0.167 0.000 1.404 104 I HN 0.070 nan 8.210 nan 0.000 0.587 105 S N 3.566 119.365 115.700 0.164 0.000 2.595 105 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 105 S C 0.070 174.711 174.600 0.069 0.000 1.117 105 S CA -0.904 57.369 58.200 0.122 0.000 0.873 105 S CB 1.745 65.020 63.200 0.125 0.000 1.108 105 S HN 0.715 nan 8.310 nan 0.000 0.477 106 L N 2.314 123.568 121.223 0.052 0.000 2.653 106 L HA 0.345 4.685 4.340 -0.000 0.000 0.231 106 L C -0.115 176.764 176.870 0.015 0.000 1.153 106 L CA -0.044 54.801 54.840 0.010 0.000 0.933 106 L CB -0.125 41.949 42.059 0.025 0.000 1.175 106 L HN 0.608 nan 8.230 nan 0.000 0.473 107 S N -1.404 114.319 115.700 0.037 0.000 2.547 107 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 107 S C -0.159 174.471 174.600 0.051 0.000 1.150 107 S CA -0.278 57.943 58.200 0.034 0.000 0.850 107 S CB 2.346 65.563 63.200 0.028 0.000 1.118 107 S HN 0.318 nan 8.310 nan 0.000 0.461 108 G N 1.433 110.262 108.800 0.048 0.000 2.627 108 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 108 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 108 G C -0.263 174.699 174.900 0.105 0.000 1.331 108 G CA 0.098 45.231 45.100 0.054 0.000 0.891 108 G HN 0.708 nan 8.290 nan 0.000 0.539 109 D N -0.176 120.293 120.400 0.115 0.000 2.309 109 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 109 D C 1.380 177.936 176.300 0.427 0.000 0.968 109 D CA 1.418 55.545 54.000 0.212 0.000 0.882 109 D CB -0.078 40.825 40.800 0.173 0.000 0.918 109 D HN 0.616 nan 8.370 nan 0.000 0.503 110 H N -0.772 118.372 119.070 0.123 0.000 2.487 110 H HA 0.159 4.715 4.556 -0.000 0.000 0.290 110 H C 0.292 175.765 175.328 0.242 0.000 1.081 110 H CA -0.773 55.387 56.048 0.187 0.000 1.116 110 H CB 0.455 30.273 29.762 0.092 0.000 1.560 110 H HN 0.010 nan 8.280 nan 0.000 0.548 111 C N 2.336 121.791 119.300 0.259 0.000 2.642 111 C HA 0.017 4.477 4.460 -0.000 0.000 0.420 111 C C 2.048 177.017 174.990 -0.035 0.000 1.349 111 C CA -0.038 59.034 59.018 0.091 0.000 1.821 111 C CB -1.103 26.657 27.740 0.033 0.000 2.637 111 C HN 0.690 nan 8.230 nan 0.000 0.605 112 I N 3.658 124.160 120.570 -0.114 0.000 4.082 112 I HA 0.379 4.549 4.170 -0.000 0.000 0.337 112 I C 0.375 176.314 176.117 -0.296 0.000 1.352 112 I CA -0.187 60.954 61.300 -0.264 0.000 1.097 112 I CB -0.279 37.582 38.000 -0.231 0.000 1.048 112 I HN 0.437 nan 8.210 nan 0.000 0.393 113 I N 3.422 123.858 120.570 -0.223 0.000 2.710 113 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 113 I C 1.523 177.537 176.117 -0.172 0.000 1.181 113 I CA 1.619 62.801 61.300 -0.197 0.000 1.430 113 I CB 0.639 38.559 38.000 -0.132 0.000 1.367 113 I HN 0.525 nan 8.210 nan 0.000 0.577 114 G N 4.724 113.434 108.800 -0.150 0.000 2.195 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 114 G C 0.496 175.320 174.900 -0.127 0.000 0.984 114 G CA -0.298 44.733 45.100 -0.115 0.000 0.633 114 G HN 0.568 nan 8.290 nan 0.000 0.525 115 R N -0.336 120.050 120.500 -0.191 0.000 2.730 115 R HA 0.711 5.051 4.340 -0.000 0.000 0.228 115 R C -0.535 175.687 176.300 -0.130 0.000 1.312 115 R CA -0.231 55.753 56.100 -0.193 0.000 1.093 115 R CB 0.523 30.605 30.300 -0.364 0.000 1.583 115 R HN 0.115 nan 8.270 nan 0.000 0.535 116 T N 1.477 115.979 114.554 -0.087 0.000 2.807 116 T HA 0.317 4.666 4.350 -0.000 0.000 0.279 116 T C -1.020 173.657 174.700 -0.039 0.000 0.993 116 T CA -0.614 61.455 62.100 -0.052 0.000 0.970 116 T CB 1.256 70.106 68.868 -0.030 0.000 0.950 116 T HN 0.152 nan 8.240 nan 0.000 0.441 117 L N 5.080 126.272 121.223 -0.051 0.000 2.292 117 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 117 L C -0.958 175.860 176.870 -0.086 0.000 1.065 117 L CA -0.148 54.649 54.840 -0.072 0.000 0.806 117 L CB 0.831 42.867 42.059 -0.038 0.000 1.175 117 L HN 0.429 nan 8.230 nan 0.000 0.431 118 V N 5.468 125.323 119.914 -0.099 0.000 2.656 118 V HA 0.544 4.664 4.120 -0.000 0.000 0.307 118 V C -0.625 175.465 176.094 -0.006 0.000 1.051 118 V CA -0.822 61.398 62.300 -0.134 0.000 0.893 118 V CB 1.928 33.539 31.823 -0.353 0.000 0.999 118 V HN 0.566 nan 8.190 nan 0.000 0.426 119 V N 4.249 124.172 119.914 0.014 0.000 2.513 119 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 119 V C -0.496 175.603 176.094 0.009 0.000 1.035 119 V CA -0.203 62.186 62.300 0.149 0.000 0.889 119 V CB 1.464 33.382 31.823 0.159 0.000 0.988 119 V HN 0.926 nan 8.190 nan 0.000 0.440 120 H N 3.476 122.646 119.070 0.167 0.000 2.595 120 H HA 0.311 4.867 4.556 -0.000 0.000 0.346 120 H C 0.616 176.103 175.328 0.266 0.000 1.181 120 H CA -0.058 56.106 56.048 0.192 0.000 1.242 120 H CB 2.088 31.991 29.762 0.235 0.000 1.652 120 H HN 0.837 nan 8.280 nan 0.000 0.548 121 E N 1.268 121.670 120.200 0.337 0.000 2.085 121 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 121 E C -0.326 176.429 176.600 0.258 0.000 0.994 121 E CA 1.341 57.913 56.400 0.287 0.000 0.801 121 E CB 0.365 30.174 29.700 0.181 0.000 0.743 121 E HN 0.439 nan 8.360 nan 0.000 0.453 122 K N -0.841 119.667 120.400 0.180 0.000 2.331 122 K HA 0.577 4.897 4.320 -0.000 0.000 0.238 122 K C -0.824 175.782 176.600 0.011 0.000 1.058 122 K CA -0.598 55.704 56.287 0.023 0.000 0.871 122 K CB 1.415 33.936 32.500 0.035 0.000 1.292 122 K HN 0.035 nan 8.250 nan 0.000 0.470 123 A N 1.126 123.919 122.820 -0.045 0.000 2.462 123 A HA 0.029 4.349 4.320 -0.000 0.000 0.243 123 A C -0.353 177.265 177.584 0.057 0.000 1.076 123 A CA 0.058 52.092 52.037 -0.005 0.000 0.773 123 A CB 0.017 19.003 19.000 -0.024 0.000 1.010 123 A HN 0.654 nan 8.150 nan 0.000 0.493 124 D N 1.181 121.642 120.400 0.102 0.000 2.312 124 D HA 0.148 4.788 4.640 -0.000 0.000 0.252 124 D C 0.237 176.618 176.300 0.135 0.000 1.150 124 D CA -0.192 53.910 54.000 0.170 0.000 0.870 124 D CB 1.027 42.003 40.800 0.293 0.000 1.153 124 D HN 0.527 nan 8.370 nan 0.000 0.457 125 D N 3.617 124.091 120.400 0.122 0.000 2.349 125 D HA -0.044 4.596 4.640 -0.000 0.000 0.224 125 D C 1.129 177.484 176.300 0.091 0.000 1.029 125 D CA -0.115 53.935 54.000 0.084 0.000 0.879 125 D CB -0.544 40.291 40.800 0.058 0.000 0.906 125 D HN 0.547 nan 8.370 nan 0.000 0.528 126 L N -1.204 120.105 121.223 0.143 0.000 4.040 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.410 126 L C 1.179 178.042 176.870 -0.012 0.000 1.187 126 L CA 0.192 55.059 54.840 0.046 0.000 0.956 126 L CB -2.261 39.801 42.059 0.004 0.000 2.022 126 L HN 0.436 nan 8.230 nan 0.000 0.897 127 G N -0.463 108.411 108.800 0.124 0.000 2.160 127 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 127 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 127 G C 0.430 175.342 174.900 0.021 0.000 1.022 127 G CA 0.661 45.811 45.100 0.083 0.000 0.741 127 G HN 0.500 nan 8.290 nan 0.000 0.508 128 K N -0.657 119.761 120.400 0.029 0.000 2.477 128 K HA 0.350 4.669 4.320 -0.000 0.000 0.208 128 K C 2.180 178.789 176.600 0.015 0.000 1.117 128 K CA 0.529 56.823 56.287 0.011 0.000 1.039 128 K CB 0.450 32.953 32.500 0.006 0.000 0.937 128 K HN 0.289 nan 8.250 nan 0.000 0.570 129 G N 0.605 109.419 108.800 0.024 0.000 2.625 129 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.214 129 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.214 129 G C 0.911 175.817 174.900 0.010 0.000 1.132 129 G CA 0.433 45.544 45.100 0.018 0.000 0.782 129 G HN 0.373 nan 8.290 nan 0.000 0.538 130 G N 0.196 109.000 108.800 0.007 0.000 2.298 130 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 130 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 130 G C -0.020 174.881 174.900 0.001 0.000 1.075 130 G CA 0.430 45.532 45.100 0.003 0.000 0.960 130 G HN 1.160 nan 8.290 nan 0.000 0.502 131 N N -2.413 116.287 118.700 0.001 0.000 3.116 131 N HA 0.275 5.014 4.740 -0.000 0.000 0.244 131 N C 0.306 175.813 175.510 -0.006 0.000 1.485 131 N CA -0.737 52.312 53.050 -0.002 0.000 0.884 131 N CB 0.644 39.129 38.487 -0.003 0.000 1.415 131 N HN -0.125 nan 8.380 nan 0.000 0.524 132 E N 0.750 120.944 120.200 -0.010 0.000 2.028 132 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 132 E C 1.253 177.837 176.600 -0.026 0.000 0.988 132 E CA 1.509 57.901 56.400 -0.015 0.000 0.799 132 E CB -0.150 29.541 29.700 -0.014 0.000 0.755 132 E HN 0.691 nan 8.360 nan 0.000 0.447 133 E N 0.696 120.877 120.200 -0.032 0.000 2.097 133 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 133 E C 2.075 178.631 176.600 -0.073 0.000 1.000 133 E CA 1.498 57.864 56.400 -0.056 0.000 0.804 133 E CB -0.428 29.246 29.700 -0.043 0.000 0.740 133 E HN 0.039 nan 8.360 nan 0.000 0.454 134 S N -1.145 114.536 115.700 -0.033 0.000 2.374 134 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 134 S C 2.056 176.672 174.600 0.027 0.000 1.037 134 S CA 2.256 60.456 58.200 -0.001 0.000 1.024 134 S CB -0.774 62.437 63.200 0.019 0.000 0.861 134 S HN 0.646 nan 8.310 nan 0.000 0.456 135 T N -1.235 113.323 114.554 0.006 0.000 3.085 135 T HA 0.127 4.477 4.350 -0.000 0.000 0.263 135 T C 1.488 176.198 174.700 0.017 0.000 1.127 135 T CA 0.587 62.701 62.100 0.023 0.000 1.103 135 T CB -0.112 68.758 68.868 0.004 0.000 0.921 135 T HN 0.429 nan 8.240 nan 0.000 0.510 136 K N 1.037 121.391 120.400 -0.076 0.000 2.102 136 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 136 K C 2.284 178.608 176.600 -0.460 0.000 1.031 136 K CA 1.513 57.707 56.287 -0.155 0.000 0.962 136 K CB -0.139 32.256 32.500 -0.175 0.000 0.811 136 K HN 0.492 nan 8.250 nan 0.000 0.453 137 T N -3.105 111.087 114.554 -0.604 0.000 3.043 137 T HA 0.243 4.592 4.350 -0.000 0.000 0.272 137 T C 1.168 175.460 174.700 -0.681 0.000 0.990 137 T CA 0.391 62.011 62.100 -0.801 0.000 0.897 137 T CB 0.882 69.514 68.868 -0.393 0.000 1.111 137 T HN 0.407 nan 8.240 nan 0.000 0.529 138 G N 2.762 111.243 108.800 -0.532 0.000 2.180 138 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 138 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 138 G C 0.503 175.386 174.900 -0.029 0.000 0.989 138 G CA 0.278 45.333 45.100 -0.074 0.000 0.692 138 G HN 0.690 nan 8.290 nan 0.000 0.526 139 N N -2.305 116.349 118.700 -0.078 0.000 2.741 139 N HA -0.281 4.459 4.740 -0.000 0.000 0.250 139 N C 1.388 176.899 175.510 0.001 0.000 1.115 139 N CA 1.381 54.415 53.050 -0.026 0.000 0.724 139 N CB -1.360 37.127 38.487 -0.001 0.000 1.090 139 N HN 1.525 nan 8.380 nan 0.000 0.558 140 A N 0.179 122.987 122.820 -0.021 0.000 2.239 140 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 140 A C 1.605 179.255 177.584 0.111 0.000 1.171 140 A CA 1.673 53.719 52.037 0.015 0.000 0.768 140 A CB -0.343 18.596 19.000 -0.101 0.000 0.790 140 A HN 1.092 nan 8.150 nan 0.000 0.478 141 G N -0.299 108.569 108.800 0.112 0.000 2.552 141 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.265 141 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.265 141 G C 0.442 175.527 174.900 0.309 0.000 1.234 141 G CA 0.473 45.672 45.100 0.166 0.000 0.944 141 G HN 1.820 nan 8.290 nan 0.000 0.568 142 S N -0.060 115.780 115.700 0.232 0.000 2.593 142 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 142 S C 0.520 175.198 174.600 0.129 0.000 1.334 142 S CA 0.280 58.584 58.200 0.172 0.000 1.015 142 S CB 0.917 64.176 63.200 0.097 0.000 0.912 142 S HN 0.796 nan 8.310 nan 0.000 0.541 143 R N 2.280 122.764 120.500 -0.026 0.000 2.220 143 R HA 0.315 4.655 4.340 -0.000 0.000 0.340 143 R C 0.482 176.710 176.300 -0.121 0.000 1.076 143 R CA -0.253 55.710 56.100 -0.228 0.000 0.920 143 R CB 0.242 30.397 30.300 -0.243 0.000 1.062 143 R HN 0.664 nan 8.270 nan 0.000 0.469 144 L N 1.420 122.581 121.223 -0.102 0.000 2.249 144 L HA 0.235 4.575 4.340 -0.000 0.000 0.207 144 L C 0.778 177.609 176.870 -0.065 0.000 1.090 144 L CA 0.430 55.239 54.840 -0.052 0.000 0.802 144 L CB 0.141 42.180 42.059 -0.033 0.000 0.947 144 L HN 0.644 nan 8.230 nan 0.000 0.453 145 A N -0.987 121.782 122.820 -0.085 0.000 2.608 145 A HA 0.613 4.933 4.320 -0.000 0.000 0.292 145 A C -1.244 176.293 177.584 -0.077 0.000 1.066 145 A CA -0.495 51.503 52.037 -0.066 0.000 0.676 145 A CB 1.279 20.251 19.000 -0.047 0.000 1.277 145 A HN 0.215 nan 8.150 nan 0.000 0.413 146 C N -0.921 118.342 119.300 -0.062 0.000 3.306 146 C HA 1.043 5.503 4.460 -0.000 0.000 0.335 146 C C -0.014 174.951 174.990 -0.040 0.000 1.382 146 C CA 0.036 59.013 59.018 -0.068 0.000 1.254 146 C CB 1.192 28.864 27.740 -0.113 0.000 1.555 146 C HN 2.574 nan 8.230 nan 0.000 0.463 147 G N 0.196 108.975 108.800 -0.034 0.000 2.703 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 147 G C -1.532 173.352 174.900 -0.026 0.000 1.451 147 G CA -0.417 44.670 45.100 -0.021 0.000 0.869 147 G HN 1.390 nan 8.290 nan 0.000 0.516 148 V N 1.635 121.532 119.914 -0.028 0.000 2.583 148 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 148 V C 0.580 176.644 176.094 -0.049 0.000 1.051 148 V CA -0.305 61.970 62.300 -0.041 0.000 1.010 148 V CB 1.244 33.046 31.823 -0.036 0.000 0.988 148 V HN 0.549 nan 8.190 nan 0.000 0.478 149 I N 4.093 124.607 120.570 -0.093 0.000 2.337 149 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 149 I C 0.911 176.956 176.117 -0.120 0.000 1.046 149 I CA 0.398 61.619 61.300 -0.132 0.000 1.324 149 I CB 0.840 38.657 38.000 -0.304 0.000 1.409 149 I HN 0.753 nan 8.210 nan 0.000 0.494 150 G N 6.321 115.078 108.800 -0.072 0.000 2.454 150 G HA2 0.691 4.651 3.960 -0.000 0.000 0.329 150 G HA3 0.691 4.651 3.960 -0.000 0.000 0.329 150 G C -0.477 174.397 174.900 -0.043 0.000 1.177 150 G CA -0.817 44.251 45.100 -0.054 0.000 0.951 150 G HN 0.474 nan 8.290 nan 0.000 0.485 151 I N 0.994 121.543 120.570 -0.034 0.000 2.648 151 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 151 I C 0.904 177.021 176.117 0.001 0.000 1.153 151 I CA 0.282 61.572 61.300 -0.016 0.000 1.426 151 I CB 1.060 39.051 38.000 -0.014 0.000 1.381 151 I HN 0.510 nan 8.210 nan 0.000 0.571 152 A N 5.727 128.557 122.820 0.016 0.000 2.386 152 A HA 0.500 4.820 4.320 -0.000 0.000 0.308 152 A C -0.392 177.210 177.584 0.030 0.000 1.128 152 A CA -0.633 51.418 52.037 0.023 0.000 0.789 152 A CB 1.360 20.378 19.000 0.031 0.000 1.325 152 A HN 0.718 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.817 119.800 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 55.822 55.803 0.032 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