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 3gtt_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGCTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 M N 1.679 121.301 119.600 0.038 0.000 2.233 2 M HA 0.425 4.905 4.480 0.000 0.000 0.350 2 M C 0.249 176.586 176.300 0.062 0.000 1.176 2 M CA 0.776 56.100 55.300 0.042 0.000 1.150 2 M CB 0.989 33.611 32.600 0.036 0.000 1.530 2 M HN 0.575 nan 8.290 nan 0.000 0.459 3 K N 1.201 121.640 120.400 0.065 0.000 2.426 3 K HA 0.869 5.189 4.320 0.000 0.000 0.251 3 K C -1.384 175.278 176.600 0.104 0.000 0.941 3 K CA -0.717 55.632 56.287 0.102 0.000 0.808 3 K CB 2.436 34.990 32.500 0.090 0.000 1.265 3 K HN 0.743 nan 8.250 nan 0.000 0.432 4 A N 1.110 124.038 122.820 0.178 0.000 2.530 4 A HA 0.894 5.214 4.320 0.000 0.000 0.288 4 A C -1.639 176.134 177.584 0.315 0.000 1.172 4 A CA -0.745 51.376 52.037 0.141 0.000 0.733 4 A CB 1.992 20.946 19.000 -0.077 0.000 1.320 4 A HN 0.417 nan 8.150 nan 0.000 0.419 5 V N -1.254 118.801 119.914 0.235 0.000 3.147 5 V HA 0.645 4.765 4.120 0.000 0.000 0.299 5 V C -1.719 174.481 176.094 0.176 0.000 1.302 5 V CA -0.174 62.268 62.300 0.237 0.000 1.015 5 V CB 1.741 33.650 31.823 0.144 0.000 1.086 5 V HN 1.829 nan 8.190 nan 0.000 0.437 6 C N 5.465 124.858 119.300 0.155 0.000 2.607 6 C HA 0.736 5.196 4.460 0.000 0.000 0.350 6 C C -1.022 173.991 174.990 0.039 0.000 1.101 6 C CA -0.307 58.785 59.018 0.123 0.000 1.282 6 C CB 0.704 28.600 27.740 0.260 0.000 1.825 6 C HN 0.850 nan 8.230 nan 0.000 0.460 7 V N 7.611 127.535 119.914 0.017 0.000 2.350 7 V HA 0.371 4.492 4.120 0.000 0.000 0.276 7 V C 0.098 176.195 176.094 0.005 0.000 1.028 7 V CA -0.171 62.129 62.300 -0.001 0.000 0.860 7 V CB 1.235 33.055 31.823 -0.005 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 8 L N 6.399 127.626 121.223 0.007 0.000 2.290 8 L HA 0.559 4.899 4.340 0.000 0.000 0.284 8 L C 0.101 176.965 176.870 -0.009 0.000 1.078 8 L CA -0.145 54.698 54.840 0.006 0.000 0.815 8 L CB 0.570 42.644 42.059 0.025 0.000 1.162 8 L HN 0.563 nan 8.230 nan 0.000 0.435 9 K N 1.947 122.337 120.400 -0.016 0.000 2.477 9 K HA 0.864 5.184 4.320 0.000 0.000 0.255 9 K C -0.340 176.245 176.600 -0.026 0.000 0.952 9 K CA -0.797 55.479 56.287 -0.019 0.000 0.826 9 K CB 2.698 35.189 32.500 -0.015 0.000 1.331 9 K HN 0.699 nan 8.250 nan 0.000 0.437 10 G N 0.030 108.815 108.800 -0.025 0.000 2.706 10 G HA2 0.142 4.102 3.960 0.000 0.000 0.307 10 G HA3 0.142 4.102 3.960 0.000 0.000 0.307 10 G C -0.726 174.162 174.900 -0.020 0.000 1.307 10 G CA -0.491 44.593 45.100 -0.027 0.000 0.790 10 G HN 0.474 nan 8.290 nan 0.000 0.503 11 D N -0.350 120.039 120.400 -0.018 0.000 2.224 11 D HA 0.117 4.757 4.640 0.000 0.000 0.205 11 D C 1.727 178.022 176.300 -0.010 0.000 0.965 11 D CA 1.317 55.310 54.000 -0.012 0.000 0.852 11 D CB 0.071 40.866 40.800 -0.008 0.000 0.947 11 D HN 0.460 nan 8.370 nan 0.000 0.494 12 G N 0.607 109.400 108.800 -0.011 0.000 2.882 12 G HA2 0.293 4.253 3.960 0.000 0.000 0.164 12 G HA3 0.293 4.253 3.960 0.000 0.000 0.164 12 G C -1.537 173.355 174.900 -0.013 0.000 1.429 12 G CA -0.376 44.719 45.100 -0.009 0.000 1.059 12 G HN 0.006 nan 8.290 nan 0.000 0.581 13 P HA 0.216 nan 4.420 nan 0.000 0.245 13 P C 0.165 177.449 177.300 -0.028 0.000 1.199 13 P CA -0.141 62.948 63.100 -0.018 0.000 0.807 13 P CB 0.344 32.035 31.700 -0.015 0.000 1.002 14 V N 2.501 122.394 119.914 -0.037 0.000 2.637 14 V HA 0.219 4.339 4.120 0.000 0.000 0.296 14 V C 0.394 176.463 176.094 -0.041 0.000 1.046 14 V CA 0.296 62.564 62.300 -0.053 0.000 1.066 14 V CB 0.089 31.868 31.823 -0.074 0.000 0.968 14 V HN 0.271 nan 8.190 nan 0.000 0.483 15 Q N 3.494 123.269 119.800 -0.041 0.000 2.633 15 Q HA 0.803 5.143 4.340 0.000 0.000 0.289 15 Q C -0.597 175.385 176.000 -0.031 0.000 0.940 15 Q CA -0.695 55.090 55.803 -0.030 0.000 0.785 15 Q CB 2.365 31.090 28.738 -0.023 0.000 1.467 15 Q HN 0.905 nan 8.270 nan 0.000 0.401 16 G N -0.051 108.735 108.800 -0.023 0.000 2.342 16 G HA2 0.560 4.520 3.960 0.000 0.000 0.297 16 G HA3 0.560 4.520 3.960 0.000 0.000 0.297 16 G C -1.640 173.241 174.900 -0.031 0.000 1.313 16 G CA -0.410 44.673 45.100 -0.028 0.000 0.830 16 G HN 0.559 nan 8.290 nan 0.000 0.506 17 T N 1.278 115.796 114.554 -0.060 0.000 2.949 17 T HA 0.531 4.881 4.350 0.000 0.000 0.300 17 T C -0.496 174.078 174.700 -0.210 0.000 0.988 17 T CA -0.370 61.653 62.100 -0.129 0.000 0.993 17 T CB 1.077 69.857 68.868 -0.147 0.000 0.984 17 T HN 0.467 nan 8.240 nan 0.000 0.442 18 I N 3.638 124.090 120.570 -0.197 0.000 2.359 18 I HA 0.368 4.538 4.170 0.000 0.000 0.294 18 I C 0.210 176.086 176.117 -0.402 0.000 0.987 18 I CA -0.757 60.389 61.300 -0.256 0.000 1.225 18 I CB 1.092 39.005 38.000 -0.145 0.000 1.366 18 I HN 0.600 nan 8.210 nan 0.000 0.466 19 H N 5.922 124.885 119.070 -0.177 0.000 2.457 19 H HA 0.490 5.046 4.556 0.000 0.000 0.335 19 H C -1.086 174.103 175.328 -0.233 0.000 1.115 19 H CA -0.309 55.696 56.048 -0.072 0.000 1.219 19 H CB 1.649 31.400 29.762 -0.020 0.000 1.471 19 H HN 0.268 nan 8.280 nan 0.000 0.491 20 F N 0.871 120.912 119.950 0.152 0.000 2.495 20 F HA 0.357 4.884 4.527 0.000 0.000 0.327 20 F C 0.526 176.379 175.800 0.087 0.000 1.103 20 F CA -0.645 57.416 58.000 0.102 0.000 0.949 20 F CB 2.031 41.073 39.000 0.069 0.000 1.142 20 F HN 0.415 nan 8.300 nan 0.000 0.457 21 E N 2.007 122.344 120.200 0.229 0.000 2.331 21 E HA 0.331 4.681 4.350 0.000 0.000 0.275 21 E C -1.858 174.817 176.600 0.124 0.000 0.895 21 E CA -0.751 55.738 56.400 0.150 0.000 0.753 21 E CB 2.558 32.315 29.700 0.095 0.000 1.216 21 E HN 0.746 nan 8.360 nan 0.000 0.434 22 Q N 3.698 123.556 119.800 0.096 0.000 2.309 22 Q HA 0.232 4.572 4.340 0.000 0.000 0.254 22 Q C -0.139 175.894 176.000 0.054 0.000 0.938 22 Q CA -0.350 55.499 55.803 0.077 0.000 0.789 22 Q CB 1.251 30.038 28.738 0.081 0.000 1.313 22 Q HN 0.532 nan 8.270 nan 0.000 0.438 23 K N 0.873 121.300 120.400 0.044 0.000 2.209 23 K HA 0.061 4.381 4.320 0.000 0.000 0.204 23 K C 0.332 176.948 176.600 0.027 0.000 1.048 23 K CA 1.176 57.483 56.287 0.033 0.000 0.940 23 K CB 0.240 32.756 32.500 0.027 0.000 0.729 23 K HN 0.521 nan 8.250 nan 0.000 0.451 24 A N 0.234 123.071 122.820 0.029 0.000 2.566 24 A HA 0.373 4.693 4.320 0.000 0.000 0.290 24 A C -0.994 176.604 177.584 0.024 0.000 1.071 24 A CA -0.874 51.176 52.037 0.023 0.000 0.658 24 A CB 0.856 19.866 19.000 0.017 0.000 1.285 24 A HN 0.043 nan 8.150 nan 0.000 0.427 25 S N -0.083 115.628 115.700 0.019 0.000 2.558 25 S HA 0.411 4.881 4.470 0.000 0.000 0.288 25 S C 1.475 176.083 174.600 0.013 0.000 1.318 25 S CA 0.935 59.145 58.200 0.017 0.000 1.056 25 S CB 0.605 63.811 63.200 0.011 0.000 0.853 25 S HN 2.597 nan 8.310 nan 0.000 0.505 26 G N 0.988 109.795 108.800 0.012 0.000 2.228 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.270 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.270 26 G C 0.091 175.000 174.900 0.014 0.000 0.976 26 G CA 0.408 45.510 45.100 0.003 0.000 0.636 26 G HN 0.649 nan 8.290 nan 0.000 0.542 27 E N 1.125 121.339 120.200 0.024 0.000 2.369 27 E HA 0.360 4.711 4.350 0.000 0.000 0.255 27 E C -2.087 174.540 176.600 0.044 0.000 1.172 27 E CA -1.682 54.736 56.400 0.030 0.000 0.932 27 E CB 0.187 29.904 29.700 0.029 0.000 1.040 27 E HN 0.157 nan 8.360 nan 0.000 0.454 28 P HA 0.011 nan 4.420 nan 0.000 0.269 28 P C -0.628 176.719 177.300 0.077 0.000 1.209 28 P CA 0.000 63.136 63.100 0.060 0.000 0.776 28 P CB 0.461 32.191 31.700 0.051 0.000 0.876 29 V N 3.758 123.734 119.914 0.103 0.000 2.407 29 V HA 0.178 4.298 4.120 0.000 0.000 0.278 29 V C 0.242 176.412 176.094 0.126 0.000 1.037 29 V CA -0.458 61.924 62.300 0.137 0.000 0.900 29 V CB 1.556 33.492 31.823 0.189 0.000 0.983 29 V HN 0.217 nan 8.190 nan 0.000 0.459 30 V N 6.794 126.774 119.914 0.110 0.000 2.370 30 V HA 0.436 4.556 4.120 0.000 0.000 0.279 30 V C -0.015 176.103 176.094 0.039 0.000 1.029 30 V CA -0.462 61.880 62.300 0.069 0.000 0.870 30 V CB 1.360 33.211 31.823 0.048 0.000 0.984 30 V HN 0.606 nan 8.190 nan 0.000 0.451 31 L N 4.866 126.080 121.223 -0.015 0.000 2.309 31 L HA 0.813 5.153 4.340 0.000 0.000 0.282 31 L C 0.290 177.104 176.870 -0.093 0.000 1.036 31 L CA -0.150 54.597 54.840 -0.156 0.000 0.806 31 L CB 1.658 43.575 42.059 -0.237 0.000 1.220 31 L HN 0.775 nan 8.230 nan 0.000 0.429 32 S N 0.524 116.168 115.700 -0.094 0.000 2.732 32 S HA 1.026 5.496 4.470 0.000 0.000 0.293 32 S C -0.165 174.426 174.600 -0.015 0.000 1.159 32 S CA -0.217 57.964 58.200 -0.031 0.000 0.847 32 S CB 2.408 65.617 63.200 0.014 0.000 1.169 32 S HN 1.242 nan 8.310 nan 0.000 0.501 33 G N -0.331 108.484 108.800 0.025 0.000 2.343 33 G HA2 0.317 4.277 3.960 0.000 0.000 0.562 33 G HA3 0.317 4.277 3.960 0.000 0.000 0.562 33 G C -1.678 173.201 174.900 -0.035 0.000 1.269 33 G CA -0.268 44.850 45.100 0.030 0.000 1.011 33 G HN 1.000 nan 8.290 nan 0.000 0.498 34 Q N -0.982 118.790 119.800 -0.047 0.000 2.379 34 Q HA 0.738 5.078 4.340 0.000 0.000 0.278 34 Q C -1.379 174.577 176.000 -0.074 0.000 1.068 34 Q CA -0.978 54.788 55.803 -0.062 0.000 0.816 34 Q CB 2.011 30.729 28.738 -0.032 0.000 1.387 34 Q HN 0.742 nan 8.270 nan 0.000 0.413 35 I N 2.080 122.593 120.570 -0.095 0.000 2.608 35 I HA 0.519 4.689 4.170 0.000 0.000 0.295 35 I C -0.364 175.703 176.117 -0.083 0.000 1.049 35 I CA -0.750 60.495 61.300 -0.092 0.000 1.063 35 I CB 2.384 40.306 38.000 -0.129 0.000 1.248 35 I HN 0.751 nan 8.210 nan 0.000 0.424 36 T N 0.000 114.513 114.554 -0.069 0.000 2.916 36 T HA 0.703 5.053 4.350 0.000 0.000 0.292 36 T C 0.611 175.273 174.700 -0.063 0.000 1.064 36 T CA -0.115 61.950 62.100 -0.058 0.000 1.011 36 T CB 1.842 70.687 68.868 -0.039 0.000 1.152 36 T HN 1.124 nan 8.240 nan 0.000 0.510 37 G N 0.308 109.077 108.800 -0.052 0.000 2.176 37 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 37 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 37 G C -0.041 174.823 174.900 -0.060 0.000 0.979 37 G CA 0.086 45.159 45.100 -0.046 0.000 0.641 37 G HN 0.880 nan 8.290 nan 0.000 0.530 38 L N 1.647 122.812 121.223 -0.096 0.000 2.453 38 L HA 0.526 4.866 4.340 0.000 0.000 0.261 38 L C 1.600 178.465 176.870 -0.008 0.000 1.179 38 L CA 0.057 54.806 54.840 -0.151 0.000 0.813 38 L CB 0.670 42.532 42.059 -0.328 0.000 1.110 38 L HN 0.370 nan 8.230 nan 0.000 0.466 39 T N -1.785 112.831 114.554 0.103 0.000 2.904 39 T HA 0.171 4.521 4.350 0.000 0.000 0.290 39 T C -0.073 174.773 174.700 0.243 0.000 1.018 39 T CA -0.873 61.325 62.100 0.164 0.000 1.075 39 T CB 1.163 70.131 68.868 0.166 0.000 0.986 39 T HN 0.634 nan 8.240 nan 0.000 0.523 40 E N 0.751 121.021 120.200 0.117 0.000 2.442 40 E HA 0.404 4.754 4.350 0.000 0.000 0.262 40 E C 0.727 177.359 176.600 0.053 0.000 1.004 40 E CA 0.691 57.140 56.400 0.081 0.000 0.928 40 E CB -0.492 29.231 29.700 0.038 0.000 0.937 40 E HN 1.171 nan 8.360 nan 0.000 0.446 41 G N 2.674 111.494 108.800 0.034 0.000 2.362 41 G HA2 -0.168 3.792 3.960 0.000 0.000 0.517 41 G HA3 -0.168 3.792 3.960 0.000 0.000 0.517 41 G C -1.101 173.764 174.900 -0.058 0.000 1.256 41 G CA -0.616 44.461 45.100 -0.037 0.000 1.027 41 G HN 0.599 nan 8.290 nan 0.000 0.491 42 Q N 0.096 119.821 119.800 -0.125 0.000 2.259 42 Q HA 0.566 4.906 4.340 0.000 0.000 0.246 42 Q C -0.680 175.157 176.000 -0.273 0.000 0.920 42 Q CA -0.328 55.417 55.803 -0.096 0.000 0.895 42 Q CB 1.172 29.885 28.738 -0.043 0.000 1.220 42 Q HN 0.576 nan 8.270 nan 0.000 0.439 43 H N 0.023 119.111 119.070 0.030 0.000 2.877 43 H HA 0.189 4.746 4.556 0.000 0.000 0.347 43 H C -0.249 175.140 175.328 0.101 0.000 1.042 43 H CA -0.564 55.528 56.048 0.073 0.000 1.276 43 H CB 1.711 31.507 29.762 0.056 0.000 1.681 43 H HN 0.911 nan 8.280 nan 0.000 0.521 44 G N 1.855 110.804 108.800 0.248 0.000 2.287 44 G HA2 0.080 4.041 3.960 0.000 0.000 0.235 44 G HA3 0.080 4.041 3.960 0.000 0.000 0.235 44 G C -0.816 174.165 174.900 0.136 0.000 1.258 44 G CA 0.258 45.444 45.100 0.143 0.000 0.884 44 G HN 0.379 nan 8.290 nan 0.000 0.518 45 F N 2.850 122.509 119.950 -0.485 0.000 2.716 45 F HA 0.446 4.973 4.527 0.000 0.000 0.354 45 F C -0.403 175.148 175.800 -0.416 0.000 1.168 45 F CA -1.046 56.792 58.000 -0.270 0.000 1.045 45 F CB 1.087 40.022 39.000 -0.109 0.000 1.311 45 F HN 0.600 nan 8.300 nan 0.000 0.477 46 H N 2.576 121.619 119.070 -0.045 0.000 2.768 46 H HA 0.655 5.211 4.556 0.000 0.000 0.371 46 H C -1.013 174.263 175.328 -0.086 0.000 1.151 46 H CA -1.296 54.659 56.048 -0.155 0.000 1.165 46 H CB 2.035 31.513 29.762 -0.473 0.000 1.722 46 H HN 0.179 nan 8.280 nan 0.000 0.543 47 V N 3.149 123.087 119.914 0.040 0.000 2.461 47 V HA 0.096 4.217 4.120 0.000 0.000 0.275 47 V C 0.367 176.533 176.094 0.119 0.000 1.047 47 V CA -0.300 62.045 62.300 0.076 0.000 0.955 47 V CB 0.032 31.892 31.823 0.063 0.000 0.988 47 V HN 0.741 nan 8.190 nan 0.000 0.471 48 H N 2.729 121.832 119.070 0.056 0.000 2.544 48 H HA 0.238 4.794 4.556 0.000 0.000 0.342 48 H C 0.643 175.945 175.328 -0.044 0.000 1.185 48 H CA -0.492 55.606 56.048 0.082 0.000 1.264 48 H CB 2.203 32.032 29.762 0.111 0.000 1.607 48 H HN 0.655 nan 8.280 nan 0.000 0.550 49 Q N 1.156 120.941 119.800 -0.025 0.000 2.083 49 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 49 Q C -0.486 175.234 176.000 -0.467 0.000 0.969 49 Q CA 1.381 56.989 55.803 -0.325 0.000 0.838 49 Q CB 0.334 28.716 28.738 -0.593 0.000 0.900 49 Q HN 0.428 nan 8.270 nan 0.000 0.436 50 Y N -1.278 119.030 120.300 0.014 0.000 2.387 50 Y HA 0.478 5.029 4.550 0.000 0.000 0.336 50 Y C 0.615 176.495 175.900 -0.032 0.000 1.067 50 Y CA -0.955 57.132 58.100 -0.022 0.000 1.114 50 Y CB 1.729 40.187 38.460 -0.003 0.000 1.208 50 Y HN -0.019 nan 8.280 nan 0.000 0.458 51 G N 1.891 110.756 108.800 0.108 0.000 3.636 51 G HA2 0.096 4.056 3.960 0.000 0.000 0.260 51 G HA3 0.096 4.056 3.960 0.000 0.000 0.260 51 G C -0.737 174.187 174.900 0.040 0.000 1.014 51 G CA -0.203 44.918 45.100 0.035 0.000 1.797 51 G HN 0.527 nan 8.290 nan 0.000 0.637 52 D N 0.852 121.288 120.400 0.060 0.000 2.446 52 D HA 0.092 4.733 4.640 0.000 0.000 0.251 52 D C 0.217 176.522 176.300 0.008 0.000 1.137 52 D CA -0.619 53.395 54.000 0.022 0.000 0.890 52 D CB 0.956 41.760 40.800 0.006 0.000 1.071 52 D HN 0.136 nan 8.370 nan 0.000 0.528 53 N N 1.821 120.518 118.700 -0.006 0.000 2.313 53 N HA -0.062 4.678 4.740 0.000 0.000 0.207 53 N C 1.414 176.915 175.510 -0.015 0.000 1.141 53 N CA 0.360 53.403 53.050 -0.012 0.000 0.830 53 N CB 0.217 38.696 38.487 -0.014 0.000 1.008 53 N HN 0.372 nan 8.380 nan 0.000 0.481 54 T N -2.970 111.574 114.554 -0.018 0.000 2.867 54 T HA -0.126 4.224 4.350 0.000 0.000 0.268 54 T C 1.096 175.785 174.700 -0.018 0.000 1.057 54 T CA 0.912 63.000 62.100 -0.021 0.000 1.136 54 T CB -0.104 68.747 68.868 -0.028 0.000 0.874 54 T HN 0.259 nan 8.240 nan 0.000 0.466 55 Q N 0.860 120.650 119.800 -0.017 0.000 2.324 55 Q HA 0.454 4.794 4.340 0.000 0.000 0.373 55 Q C 0.811 176.803 176.000 -0.013 0.000 0.909 55 Q CA 0.018 55.812 55.803 -0.014 0.000 1.135 55 Q CB -0.251 28.480 28.738 -0.012 0.000 1.313 55 Q HN 0.685 nan 8.270 nan 0.000 0.417 56 G N 0.170 108.960 108.800 -0.016 0.000 2.547 56 G HA2 -0.379 3.581 3.960 0.000 0.000 0.271 56 G HA3 -0.379 3.581 3.960 0.000 0.000 0.271 56 G C 0.683 175.565 174.900 -0.029 0.000 1.209 56 G CA 0.011 45.098 45.100 -0.021 0.000 0.959 56 G HN 0.492 nan 8.290 nan 0.000 0.563 57 C N 0.503 119.778 119.300 -0.043 0.000 2.456 57 C HA 0.178 4.638 4.460 0.000 0.000 0.279 57 C C 3.093 178.047 174.990 -0.060 0.000 1.427 57 C CA 1.719 60.692 59.018 -0.074 0.000 1.778 57 C CB -1.524 26.152 27.740 -0.106 0.000 1.842 57 C HN 0.814 nan 8.230 nan 0.000 0.531 58 T N 1.570 116.109 114.554 -0.024 0.000 2.821 58 T HA -0.124 4.226 4.350 0.000 0.000 0.267 58 T C 1.877 176.591 174.700 0.024 0.000 1.046 58 T CA 1.900 64.002 62.100 0.003 0.000 1.139 58 T CB -0.315 68.558 68.868 0.007 0.000 0.871 58 T HN 0.747 nan 8.240 nan 0.000 0.454 59 S N 1.427 117.136 115.700 0.016 0.000 2.607 59 S HA 0.296 4.766 4.470 0.000 0.000 0.224 59 S C 2.107 176.760 174.600 0.088 0.000 0.969 59 S CA 0.370 58.587 58.200 0.029 0.000 0.927 59 S CB -0.330 62.867 63.200 -0.004 0.000 0.772 59 S HN 0.479 nan 8.310 nan 0.000 0.533 60 A N 1.473 124.347 122.820 0.089 0.000 2.119 60 A HA 0.492 4.812 4.320 0.000 0.000 0.217 60 A C 1.578 179.337 177.584 0.293 0.000 1.153 60 A CA 0.712 52.838 52.037 0.148 0.000 0.692 60 A CB -1.169 17.836 19.000 0.007 0.000 0.799 60 A HN 1.387 nan 8.150 nan 0.000 0.458 61 G N -1.352 107.622 108.800 0.291 0.000 2.632 61 G HA2 -0.084 3.876 3.960 0.000 0.000 0.224 61 G HA3 -0.084 3.876 3.960 0.000 0.000 0.224 61 G C -2.898 172.173 174.900 0.286 0.000 1.341 61 G CA -0.317 44.973 45.100 0.317 0.000 0.880 61 G HN 0.420 nan 8.290 nan 0.000 0.566 62 P HA 0.388 nan 4.420 nan 0.000 0.293 62 P C -0.017 177.175 177.300 -0.179 0.000 1.304 62 P CA -0.559 62.501 63.100 -0.067 0.000 0.767 62 P CB 0.151 31.748 31.700 -0.172 0.000 1.247 63 H N -1.213 117.560 119.070 -0.495 0.000 2.897 63 H HA 0.019 4.576 4.556 0.000 0.000 0.347 63 H C 0.010 175.156 175.328 -0.302 0.000 1.068 63 H CA -0.652 55.078 56.048 -0.531 0.000 1.426 63 H CB -0.091 29.433 29.762 -0.396 0.000 1.410 63 H HN 0.287 nan 8.280 nan 0.000 0.597 64 F N 3.424 123.262 119.950 -0.185 0.000 2.546 64 F HA -0.048 4.479 4.527 0.000 0.000 0.388 64 F C 0.097 175.777 175.800 -0.200 0.000 1.051 64 F CA -0.354 57.522 58.000 -0.207 0.000 1.130 64 F CB -0.315 38.587 39.000 -0.164 0.000 1.044 64 F HN 0.487 nan 8.300 nan 0.000 0.553 65 N N 7.627 126.019 118.700 -0.514 0.000 2.726 65 N HA 0.381 5.121 4.740 0.000 0.000 0.253 65 N C -2.326 172.879 175.510 -0.509 0.000 1.530 65 N CA -1.533 51.216 53.050 -0.502 0.000 0.772 65 N CB 0.794 39.026 38.487 -0.424 0.000 1.220 65 N HN 0.175 nan 8.380 nan 0.000 0.508 66 P HA 0.004 nan 4.420 nan 0.000 0.225 66 P C 0.139 177.123 177.300 -0.526 0.000 1.156 66 P CA 1.055 63.758 63.100 -0.662 0.000 0.787 66 P CB 0.190 31.341 31.700 -0.915 0.000 0.802 67 H N -1.259 117.692 119.070 -0.198 0.000 2.507 67 H HA 0.297 4.853 4.556 0.000 0.000 0.294 67 H C 0.320 175.612 175.328 -0.060 0.000 1.064 67 H CA -0.367 55.623 56.048 -0.097 0.000 1.138 67 H CB -0.306 29.408 29.762 -0.079 0.000 1.515 67 H HN -0.066 nan 8.280 nan 0.000 0.547 68 S N 1.233 116.930 115.700 -0.006 0.000 3.491 68 S HA -0.197 4.273 4.470 0.000 0.000 0.371 68 S C 0.633 175.268 174.600 0.059 0.000 0.980 68 S CA 0.750 58.957 58.200 0.012 0.000 1.204 68 S CB -0.929 62.275 63.200 0.007 0.000 0.915 68 S HN 0.520 nan 8.310 nan 0.000 0.482 69 K N 0.357 120.821 120.400 0.107 0.000 2.240 69 K HA 0.470 4.790 4.320 0.000 0.000 0.237 69 K C 0.386 177.051 176.600 0.107 0.000 1.027 69 K CA -0.849 55.487 56.287 0.082 0.000 0.937 69 K CB 0.805 33.328 32.500 0.037 0.000 1.171 69 K HN 0.071 nan 8.250 nan 0.000 0.479 70 K N 0.863 121.242 120.400 -0.034 0.000 2.098 70 K HA 0.110 4.430 4.320 0.000 0.000 0.261 70 K C -0.430 175.905 176.600 -0.441 0.000 0.987 70 K CA -0.488 55.746 56.287 -0.087 0.000 0.916 70 K CB 0.812 33.283 32.500 -0.048 0.000 1.039 70 K HN 0.471 nan 8.250 nan 0.000 0.455 71 H N -0.150 118.574 119.070 -0.578 0.000 2.928 71 H HA 0.210 4.766 4.556 0.000 0.000 0.338 71 H C -0.010 175.142 175.328 -0.293 0.000 1.047 71 H CA 1.133 56.798 56.048 -0.638 0.000 1.435 71 H CB 0.501 30.144 29.762 -0.198 0.000 1.428 71 H HN 0.673 nan 8.280 nan 0.000 0.590 72 G N 2.007 110.280 108.800 -0.878 0.000 2.749 72 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 72 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 72 G C -0.329 174.260 174.900 -0.519 0.000 1.352 72 G CA -0.570 44.210 45.100 -0.533 0.000 0.789 72 G HN 0.898 nan 8.290 nan 0.000 0.509 73 G N -0.903 107.758 108.800 -0.232 0.000 2.562 73 G HA2 0.497 4.457 3.960 0.000 0.000 0.275 73 G HA3 0.497 4.457 3.960 0.000 0.000 0.275 73 G C -1.325 173.525 174.900 -0.083 0.000 1.196 73 G CA -0.862 44.169 45.100 -0.115 0.000 0.908 73 G HN 0.309 nan 8.290 nan 0.000 0.524 74 P HA -0.069 nan 4.420 nan 0.000 0.218 74 P C 1.617 178.915 177.300 -0.004 0.000 1.148 74 P CA 1.800 64.901 63.100 0.002 0.000 0.822 74 P CB 0.251 31.971 31.700 0.033 0.000 0.784 75 A N -1.427 121.387 122.820 -0.010 0.000 2.251 75 A HA 0.035 4.356 4.320 0.000 0.000 0.209 75 A C 0.388 177.960 177.584 -0.020 0.000 1.187 75 A CA 0.359 52.391 52.037 -0.008 0.000 0.823 75 A CB -0.691 18.307 19.000 -0.004 0.000 0.846 75 A HN 0.072 nan 8.150 nan 0.000 0.486 76 D N -0.299 120.078 120.400 -0.038 0.000 2.229 76 D HA 0.242 4.882 4.640 0.000 0.000 0.249 76 D C 0.774 177.047 176.300 -0.045 0.000 1.027 76 D CA -0.491 53.480 54.000 -0.048 0.000 0.923 76 D CB 0.821 41.575 40.800 -0.077 0.000 1.174 76 D HN 0.113 nan 8.370 nan 0.000 0.443 77 E N 0.516 120.692 120.200 -0.041 0.000 2.047 77 E HA -0.112 4.238 4.350 0.000 0.000 0.191 77 E C 0.025 176.595 176.600 -0.049 0.000 0.987 77 E CA 0.890 57.268 56.400 -0.038 0.000 0.799 77 E CB 0.263 29.942 29.700 -0.034 0.000 0.752 77 E HN 0.423 nan 8.360 nan 0.000 0.449 78 E N 1.789 121.951 120.200 -0.063 0.000 1.941 78 E HA 0.115 4.465 4.350 0.000 0.000 0.275 78 E C -0.123 176.393 176.600 -0.141 0.000 1.113 78 E CA -0.001 56.349 56.400 -0.083 0.000 0.878 78 E CB 0.309 29.964 29.700 -0.074 0.000 1.070 78 E HN 0.202 nan 8.360 nan 0.000 0.399 79 R N 1.159 121.571 120.500 -0.146 0.000 2.799 79 R HA 0.476 4.816 4.340 0.000 0.000 0.270 79 R C -0.541 175.657 176.300 -0.169 0.000 1.010 79 R CA -0.903 55.057 56.100 -0.232 0.000 0.916 79 R CB 1.012 31.218 30.300 -0.157 0.000 1.228 79 R HN 0.265 nan 8.270 nan 0.000 0.469 80 H N -0.211 118.822 119.070 -0.063 0.000 2.629 80 H HA 0.078 4.634 4.556 0.000 0.000 0.357 80 H C 1.143 176.406 175.328 -0.108 0.000 1.121 80 H CA -0.645 55.355 56.048 -0.080 0.000 1.406 80 H CB 1.533 31.290 29.762 -0.008 0.000 1.456 80 H HN 0.283 nan 8.280 nan 0.000 0.579 81 V N 2.583 122.433 119.914 -0.106 0.000 2.380 81 V HA -0.249 3.871 4.120 0.000 0.000 0.251 81 V C 2.263 178.369 176.094 0.021 0.000 1.063 81 V CA 2.359 64.561 62.300 -0.162 0.000 1.055 81 V CB -0.708 30.771 31.823 -0.573 0.000 0.657 81 V HN 1.080 nan 8.190 nan 0.000 0.455 82 G N -0.832 108.011 108.800 0.072 0.000 3.026 82 G HA2 -0.056 3.905 3.960 0.000 0.000 0.208 82 G HA3 -0.056 3.905 3.960 0.000 0.000 0.208 82 G C 0.142 175.097 174.900 0.092 0.000 1.169 82 G CA -0.110 45.065 45.100 0.125 0.000 0.788 82 G HN 0.441 nan 8.290 nan 0.000 0.533 83 D N 0.903 121.368 120.400 0.108 0.000 2.435 83 D HA 0.186 4.826 4.640 0.000 0.000 0.230 83 D C 1.274 177.646 176.300 0.121 0.000 1.215 83 D CA -0.013 54.073 54.000 0.143 0.000 0.947 83 D CB 1.028 41.831 40.800 0.005 0.000 1.048 83 D HN 0.138 nan 8.370 nan 0.000 0.512 84 L N 0.986 122.290 121.223 0.136 0.000 2.607 84 L HA 0.212 4.552 4.340 0.000 0.000 0.228 84 L C 1.621 178.565 176.870 0.123 0.000 1.123 84 L CA -0.051 54.861 54.840 0.119 0.000 0.890 84 L CB -0.184 41.957 42.059 0.137 0.000 1.103 84 L HN 0.532 nan 8.230 nan 0.000 0.468 85 G N 0.962 109.834 108.800 0.119 0.000 2.552 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 85 G C -0.135 174.812 174.900 0.079 0.000 1.174 85 G CA -0.312 44.855 45.100 0.113 0.000 0.955 85 G HN 0.287 nan 8.290 nan 0.000 0.546 86 N N 0.086 118.834 118.700 0.080 0.000 2.328 86 N HA 0.640 5.380 4.740 0.000 0.000 0.299 86 N C -0.134 175.385 175.510 0.015 0.000 1.179 86 N CA 0.251 53.339 53.050 0.064 0.000 0.793 86 N CB 2.521 41.038 38.487 0.050 0.000 1.366 86 N HN 1.217 nan 8.380 nan 0.000 0.493 87 V N -1.753 118.137 119.914 -0.040 0.000 2.919 87 V HA 0.733 4.853 4.120 0.000 0.000 0.316 87 V C -0.055 176.014 176.094 -0.041 0.000 1.077 87 V CA -0.473 61.738 62.300 -0.148 0.000 0.977 87 V CB 1.716 33.271 31.823 -0.446 0.000 1.039 87 V HN 0.547 nan 8.190 nan 0.000 0.441 88 T N 2.435 116.959 114.554 -0.050 0.000 2.812 88 T HA 0.790 5.140 4.350 0.000 0.000 0.282 88 T C -0.155 174.545 174.700 0.001 0.000 0.990 88 T CA 0.043 62.144 62.100 0.002 0.000 0.960 88 T CB 1.342 70.203 68.868 -0.011 0.000 0.948 88 T HN 1.340 nan 8.240 nan 0.000 0.438 89 A N 2.590 125.444 122.820 0.056 0.000 2.317 89 A HA 0.842 5.162 4.320 0.000 0.000 0.327 89 A C 0.789 178.389 177.584 0.027 0.000 1.178 89 A CA -0.607 51.447 52.037 0.028 0.000 0.817 89 A CB 0.669 19.694 19.000 0.042 0.000 1.189 89 A HN 0.933 nan 8.150 nan 0.000 0.489 90 G N 0.261 109.065 108.800 0.006 0.000 2.611 90 G HA2 0.271 4.231 3.960 0.000 0.000 0.273 90 G HA3 0.271 4.231 3.960 0.000 0.000 0.273 90 G C 0.695 175.603 174.900 0.013 0.000 1.305 90 G CA -0.438 44.665 45.100 0.006 0.000 1.010 90 G HN 0.777 nan 8.290 nan 0.000 0.509 91 K N -0.848 119.558 120.400 0.010 0.000 2.281 91 K HA -0.121 4.199 4.320 0.000 0.000 0.203 91 K C 1.833 178.437 176.600 0.007 0.000 1.046 91 K CA 1.027 57.321 56.287 0.011 0.000 0.938 91 K CB -0.057 32.447 32.500 0.007 0.000 0.737 91 K HN 0.425 nan 8.250 nan 0.000 0.458 92 D N -0.121 120.280 120.400 0.002 0.000 2.149 92 D HA -0.181 4.459 4.640 0.000 0.000 0.194 92 D C 1.383 177.680 176.300 -0.005 0.000 1.001 92 D CA 1.913 55.911 54.000 -0.004 0.000 0.849 92 D CB -0.096 40.699 40.800 -0.009 0.000 0.939 92 D HN 0.468 nan 8.370 nan 0.000 0.449 93 G N -1.421 107.377 108.800 -0.002 0.000 2.195 93 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 93 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 93 G C 0.292 175.172 174.900 -0.032 0.000 0.984 93 G CA 0.393 45.486 45.100 -0.012 0.000 0.633 93 G HN 0.361 nan 8.290 nan 0.000 0.525 94 V N 1.582 121.479 119.914 -0.028 0.000 2.385 94 V HA 0.693 4.813 4.120 0.000 0.000 0.269 94 V C 0.697 176.763 176.094 -0.047 0.000 1.043 94 V CA -0.004 62.272 62.300 -0.040 0.000 0.906 94 V CB 1.239 33.044 31.823 -0.031 0.000 0.995 94 V HN 1.110 nan 8.190 nan 0.000 0.467 95 A N 5.176 127.952 122.820 -0.075 0.000 2.253 95 A HA 0.500 4.820 4.320 0.000 0.000 0.316 95 A C 0.184 177.703 177.584 -0.109 0.000 1.327 95 A CA -0.629 51.351 52.037 -0.095 0.000 0.917 95 A CB 0.063 18.980 19.000 -0.138 0.000 1.162 95 A HN 0.772 nan 8.150 nan 0.000 0.535 96 N N 2.705 121.353 118.700 -0.087 0.000 2.521 96 N HA 0.187 4.927 4.740 0.000 0.000 0.236 96 N C -0.245 175.204 175.510 -0.102 0.000 1.067 96 N CA -0.038 52.965 53.050 -0.079 0.000 0.939 96 N CB 1.400 39.857 38.487 -0.050 0.000 1.201 96 N HN 0.397 nan 8.380 nan 0.000 0.511 97 V N 1.477 121.307 119.914 -0.140 0.000 2.673 97 V HA 0.044 4.164 4.120 0.000 0.000 0.303 97 V C 0.909 176.940 176.094 -0.104 0.000 1.046 97 V CA 0.373 62.565 62.300 -0.180 0.000 1.126 97 V CB 1.110 32.779 31.823 -0.256 0.000 0.934 97 V HN 0.616 nan 8.190 nan 0.000 0.487 98 S N 5.755 121.403 115.700 -0.087 0.000 2.387 98 S HA 0.566 5.037 4.470 0.000 0.000 0.211 98 S C -1.087 173.501 174.600 -0.021 0.000 1.055 98 S CA -0.527 57.646 58.200 -0.044 0.000 1.133 98 S CB -0.035 63.145 63.200 -0.034 0.000 1.235 98 S HN 0.540 nan 8.310 nan 0.000 0.425 99 I N 3.046 123.616 120.570 0.001 0.000 2.499 99 I HA 0.461 4.631 4.170 0.000 0.000 0.288 99 I C -0.314 175.832 176.117 0.048 0.000 1.048 99 I CA -0.559 60.764 61.300 0.039 0.000 1.062 99 I CB 2.123 40.178 38.000 0.092 0.000 1.238 99 I HN 0.520 nan 8.210 nan 0.000 0.426 100 E N 5.144 125.374 120.200 0.049 0.000 2.158 100 E HA 0.406 4.756 4.350 0.000 0.000 0.271 100 E C -1.687 174.954 176.600 0.069 0.000 0.911 100 E CA -0.496 55.939 56.400 0.057 0.000 0.767 100 E CB 1.939 31.664 29.700 0.042 0.000 1.120 100 E HN 0.607 nan 8.360 nan 0.000 0.405 101 D N 2.380 122.833 120.400 0.088 0.000 2.879 101 D HA 0.278 4.918 4.640 0.000 0.000 0.236 101 D C -0.079 176.277 176.300 0.094 0.000 1.171 101 D CA -0.503 53.553 54.000 0.092 0.000 0.868 101 D CB 1.105 41.974 40.800 0.114 0.000 1.598 101 D HN 0.379 nan 8.370 nan 0.000 0.497 102 R N 2.285 122.834 120.500 0.081 0.000 2.432 102 R HA 0.193 4.533 4.340 0.000 0.000 0.260 102 R C 0.687 177.043 176.300 0.093 0.000 0.935 102 R CA 0.014 56.158 56.100 0.074 0.000 1.080 102 R CB 0.674 31.003 30.300 0.049 0.000 1.155 102 R HN 0.248 nan 8.270 nan 0.000 0.531 103 V N 1.470 121.464 119.914 0.132 0.000 2.922 103 V HA 0.098 4.219 4.120 0.000 0.000 0.242 103 V C 1.180 177.467 176.094 0.322 0.000 1.094 103 V CA 0.303 62.734 62.300 0.217 0.000 1.106 103 V CB 0.109 32.041 31.823 0.183 0.000 0.799 103 V HN 0.226 nan 8.190 nan 0.000 0.474 104 I N -1.153 119.553 120.570 0.226 0.000 2.720 104 I HA 0.549 4.719 4.170 0.000 0.000 0.287 104 I C 0.053 176.287 176.117 0.196 0.000 1.090 104 I CA 0.523 61.961 61.300 0.231 0.000 1.384 104 I CB 1.094 39.207 38.000 0.188 0.000 1.420 104 I HN 0.066 nan 8.210 nan 0.000 0.575 105 S N 3.170 118.980 115.700 0.182 0.000 2.627 105 S HA 0.586 5.056 4.470 0.000 0.000 0.283 105 S C -0.050 174.586 174.600 0.059 0.000 1.127 105 S CA -0.651 57.620 58.200 0.118 0.000 0.863 105 S CB 1.693 64.962 63.200 0.115 0.000 1.121 105 S HN 0.620 nan 8.310 nan 0.000 0.479 106 L N 2.602 123.846 121.223 0.035 0.000 2.628 106 L HA 0.433 4.773 4.340 0.000 0.000 0.229 106 L C 0.590 177.456 176.870 -0.007 0.000 1.137 106 L CA 0.467 55.300 54.840 -0.011 0.000 0.909 106 L CB -0.546 41.514 42.059 0.003 0.000 1.137 106 L HN 0.735 nan 8.230 nan 0.000 0.470 107 S N -3.381 112.330 115.700 0.017 0.000 2.752 107 S HA 0.831 5.301 4.470 0.000 0.000 0.284 107 S C 0.269 174.893 174.600 0.040 0.000 1.189 107 S CA -0.333 57.877 58.200 0.017 0.000 0.835 107 S CB 1.217 64.425 63.200 0.015 0.000 1.192 107 S HN 0.414 nan 8.310 nan 0.000 0.506 108 G N 1.159 109.981 108.800 0.036 0.000 2.641 108 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 108 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 108 G C 0.111 175.068 174.900 0.095 0.000 1.315 108 G CA 0.737 45.867 45.100 0.051 0.000 0.907 108 G HN 1.035 nan 8.290 nan 0.000 0.572 109 E N -0.485 119.794 120.200 0.132 0.000 2.358 109 E HA 0.099 4.449 4.350 0.000 0.000 0.195 109 E C 1.671 178.512 176.600 0.402 0.000 1.010 109 E CA 1.303 57.834 56.400 0.219 0.000 0.856 109 E CB -0.025 29.804 29.700 0.214 0.000 0.795 109 E HN 0.705 nan 8.360 nan 0.000 0.504 110 H N -0.293 118.875 119.070 0.163 0.000 2.507 110 H HA 0.267 4.824 4.556 0.000 0.000 0.294 110 H C 0.114 175.571 175.328 0.214 0.000 1.064 110 H CA -0.532 55.671 56.048 0.257 0.000 1.138 110 H CB 0.574 30.445 29.762 0.180 0.000 1.515 110 H HN -0.034 nan 8.280 nan 0.000 0.547 111 S N 1.629 117.448 115.700 0.199 0.000 2.537 111 S HA 0.022 4.492 4.470 0.000 0.000 0.286 111 S C 1.454 175.974 174.600 -0.134 0.000 1.299 111 S CA -0.448 57.769 58.200 0.027 0.000 1.067 111 S CB 0.150 63.342 63.200 -0.014 0.000 0.864 111 S HN 0.548 nan 8.310 nan 0.000 0.494 112 I N 3.309 123.780 120.570 -0.164 0.000 4.057 112 I HA 0.376 4.546 4.170 0.000 0.000 0.334 112 I C -0.076 175.860 176.117 -0.302 0.000 1.308 112 I CA -0.505 60.622 61.300 -0.290 0.000 1.125 112 I CB 0.064 37.934 38.000 -0.217 0.000 1.034 112 I HN 0.382 nan 8.210 nan 0.000 0.401 113 I N 3.983 124.409 120.570 -0.240 0.000 2.741 113 I HA 0.049 4.219 4.170 0.000 0.000 0.288 113 I C 1.557 177.566 176.117 -0.180 0.000 1.192 113 I CA 1.629 62.806 61.300 -0.204 0.000 1.426 113 I CB -0.456 37.462 38.000 -0.137 0.000 1.367 113 I HN 0.644 nan 8.210 nan 0.000 0.563 114 G N 6.145 114.852 108.800 -0.156 0.000 2.176 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 114 G C 0.636 175.460 174.900 -0.128 0.000 0.979 114 G CA -0.070 44.960 45.100 -0.117 0.000 0.641 114 G HN 0.590 nan 8.290 nan 0.000 0.530 115 R N -0.449 119.937 120.500 -0.190 0.000 2.603 115 R HA 0.717 5.057 4.340 0.000 0.000 0.231 115 R C -0.450 175.781 176.300 -0.115 0.000 1.263 115 R CA -0.147 55.842 56.100 -0.185 0.000 1.102 115 R CB 0.532 30.629 30.300 -0.340 0.000 1.527 115 R HN 0.115 nan 8.270 nan 0.000 0.554 116 T N 1.509 116.026 114.554 -0.061 0.000 2.812 116 T HA 0.344 4.694 4.350 0.000 0.000 0.282 116 T C -0.496 174.208 174.700 0.006 0.000 0.990 116 T CA -0.650 61.439 62.100 -0.019 0.000 0.960 116 T CB 1.161 70.033 68.868 0.006 0.000 0.948 116 T HN 0.154 nan 8.240 nan 0.000 0.438 117 M N 3.725 123.315 119.600 -0.017 0.000 2.144 117 M HA 0.448 4.928 4.480 0.000 0.000 0.356 117 M C -0.182 176.080 176.300 -0.062 0.000 1.217 117 M CA -0.698 54.570 55.300 -0.054 0.000 1.087 117 M CB 0.990 33.568 32.600 -0.038 0.000 1.609 117 M HN 0.494 nan 8.290 nan 0.000 0.467 118 V N 5.191 125.068 119.914 -0.062 0.000 2.656 118 V HA 0.709 4.829 4.120 0.000 0.000 0.307 118 V C -1.522 174.547 176.094 -0.041 0.000 1.051 118 V CA -0.748 61.478 62.300 -0.122 0.000 0.893 118 V CB 2.290 33.902 31.823 -0.351 0.000 0.999 118 V HN 0.631 nan 8.190 nan 0.000 0.426 119 V N 6.821 126.736 119.914 0.002 0.000 2.472 119 V HA 0.634 4.754 4.120 0.000 0.000 0.290 119 V C -0.282 175.800 176.094 -0.021 0.000 1.037 119 V CA -0.205 62.191 62.300 0.160 0.000 0.908 119 V CB 1.275 33.205 31.823 0.178 0.000 0.985 119 V HN 1.059 nan 8.190 nan 0.000 0.454 120 H N 3.710 122.909 119.070 0.215 0.000 2.595 120 H HA 0.292 4.849 4.556 0.000 0.000 0.346 120 H C 0.651 176.138 175.328 0.265 0.000 1.181 120 H CA 0.015 56.197 56.048 0.223 0.000 1.242 120 H CB 2.036 31.963 29.762 0.275 0.000 1.652 120 H HN 0.851 nan 8.280 nan 0.000 0.548 121 E N 1.508 121.913 120.200 0.342 0.000 2.058 121 E HA -0.145 4.205 4.350 0.000 0.000 0.194 121 E C -0.294 176.478 176.600 0.287 0.000 0.997 121 E CA 1.357 57.927 56.400 0.283 0.000 0.801 121 E CB 0.364 30.176 29.700 0.186 0.000 0.746 121 E HN 0.404 nan 8.360 nan 0.000 0.450 122 K N -0.139 120.386 120.400 0.208 0.000 2.316 122 K HA 0.226 4.546 4.320 0.000 0.000 0.234 122 K C -0.615 176.006 176.600 0.035 0.000 1.054 122 K CA -0.732 55.594 56.287 0.064 0.000 0.879 122 K CB 1.209 33.744 32.500 0.058 0.000 1.252 122 K HN -0.073 nan 8.250 nan 0.000 0.471 123 Q N 1.410 121.193 119.800 -0.029 0.000 2.332 123 Q HA -0.017 4.323 4.340 0.000 0.000 0.263 123 Q C -0.893 175.147 176.000 0.067 0.000 0.979 123 Q CA -0.128 55.675 55.803 -0.001 0.000 0.885 123 Q CB 0.841 29.563 28.738 -0.028 0.000 1.218 123 Q HN 0.388 nan 8.270 nan 0.000 0.405 124 D N 2.593 123.064 120.400 0.117 0.000 2.343 124 D HA -0.036 4.604 4.640 0.000 0.000 0.255 124 D C 0.030 176.423 176.300 0.154 0.000 1.187 124 D CA -0.249 53.863 54.000 0.186 0.000 0.875 124 D CB 0.966 41.960 40.800 0.323 0.000 1.136 124 D HN 0.623 nan 8.370 nan 0.000 0.469 125 D N 3.784 124.266 120.400 0.136 0.000 2.349 125 D HA -0.064 4.576 4.640 0.000 0.000 0.224 125 D C 1.336 177.713 176.300 0.127 0.000 1.029 125 D CA -0.053 54.009 54.000 0.103 0.000 0.879 125 D CB -0.488 40.351 40.800 0.065 0.000 0.906 125 D HN 0.572 nan 8.370 nan 0.000 0.528 126 L N -1.660 119.695 121.223 0.219 0.000 4.696 126 L HA -0.230 4.110 4.340 0.000 0.000 0.425 126 L C 1.324 178.229 176.870 0.057 0.000 1.115 126 L CA 0.314 55.224 54.840 0.116 0.000 0.996 126 L CB -2.016 40.066 42.059 0.040 0.000 2.077 126 L HN 0.438 nan 8.230 nan 0.000 0.792 127 G N -0.437 108.478 108.800 0.191 0.000 2.141 127 G HA2 -0.271 3.689 3.960 0.000 0.000 0.231 127 G HA3 -0.271 3.689 3.960 0.000 0.000 0.231 127 G C 0.370 175.301 174.900 0.052 0.000 0.984 127 G CA 0.380 45.558 45.100 0.129 0.000 0.660 127 G HN 0.452 nan 8.290 nan 0.000 0.525 128 K N 0.307 120.736 120.400 0.048 0.000 2.699 128 K HA 0.415 4.735 4.320 0.000 0.000 0.210 128 K C 1.717 178.332 176.600 0.025 0.000 1.076 128 K CA 0.228 56.531 56.287 0.026 0.000 1.109 128 K CB 0.833 33.344 32.500 0.019 0.000 0.862 128 K HN 0.255 nan 8.250 nan 0.000 0.470 129 G N -0.021 108.796 108.800 0.029 0.000 2.986 129 G HA2 0.141 4.101 3.960 0.000 0.000 0.213 129 G HA3 0.141 4.101 3.960 0.000 0.000 0.213 129 G C 0.965 175.873 174.900 0.013 0.000 1.156 129 G CA 0.286 45.399 45.100 0.021 0.000 0.763 129 G HN 0.412 nan 8.290 nan 0.000 0.547 130 G N 0.166 108.973 108.800 0.011 0.000 2.159 130 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 130 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 130 G C 0.187 175.090 174.900 0.005 0.000 0.977 130 G CA 0.604 45.708 45.100 0.007 0.000 0.652 130 G HN 1.050 nan 8.290 nan 0.000 0.531 131 N N -1.359 117.344 118.700 0.005 0.000 2.761 131 N HA 0.523 5.263 4.740 0.000 0.000 0.283 131 N C 0.613 176.123 175.510 -0.000 0.000 1.377 131 N CA -0.463 52.587 53.050 0.001 0.000 0.791 131 N CB 0.371 38.858 38.487 -0.001 0.000 1.540 131 N HN 0.004 nan 8.380 nan 0.000 0.539 132 E N -0.687 119.511 120.200 -0.004 0.000 2.152 132 E HA -0.091 4.259 4.350 0.000 0.000 0.192 132 E C 0.573 177.163 176.600 -0.017 0.000 0.983 132 E CA 0.661 57.057 56.400 -0.007 0.000 0.818 132 E CB 0.083 29.778 29.700 -0.007 0.000 0.758 132 E HN 0.499 nan 8.360 nan 0.000 0.467 133 E N 0.557 120.742 120.200 -0.024 0.000 2.118 133 E HA -0.163 4.187 4.350 0.000 0.000 0.195 133 E C 2.068 178.632 176.600 -0.060 0.000 0.992 133 E CA 0.657 57.030 56.400 -0.046 0.000 0.804 133 E CB -0.278 29.400 29.700 -0.037 0.000 0.741 133 E HN 0.029 nan 8.360 nan 0.000 0.458 134 S N -0.046 115.639 115.700 -0.025 0.000 2.356 134 S HA -0.119 4.351 4.470 0.000 0.000 0.223 134 S C 1.833 176.454 174.600 0.035 0.000 1.032 134 S CA 1.939 60.139 58.200 -0.000 0.000 1.005 134 S CB -0.260 62.955 63.200 0.026 0.000 0.867 134 S HN 0.454 nan 8.310 nan 0.000 0.449 135 T N -1.689 112.885 114.554 0.033 0.000 3.317 135 T HA 0.323 4.673 4.350 0.000 0.000 0.250 135 T C 0.989 175.736 174.700 0.078 0.000 1.106 135 T CA 0.343 62.479 62.100 0.060 0.000 0.986 135 T CB 0.185 69.069 68.868 0.027 0.000 1.010 135 T HN 0.283 nan 8.240 nan 0.000 0.560 136 K N 0.952 121.362 120.400 0.016 0.000 2.509 136 K HA 0.166 4.486 4.320 0.000 0.000 0.205 136 K C 1.883 178.347 176.600 -0.227 0.000 1.336 136 K CA 0.831 57.106 56.287 -0.021 0.000 0.912 136 K CB 0.540 32.991 32.500 -0.082 0.000 1.568 136 K HN 0.294 nan 8.250 nan 0.000 0.475 137 T N -3.654 110.657 114.554 -0.405 0.000 3.087 137 T HA 0.257 4.607 4.350 0.000 0.000 0.283 137 T C 1.031 175.318 174.700 -0.688 0.000 0.956 137 T CA 0.401 62.133 62.100 -0.612 0.000 0.894 137 T CB 0.958 69.593 68.868 -0.389 0.000 1.160 137 T HN 0.338 nan 8.240 nan 0.000 0.532 138 G N 2.766 111.180 108.800 -0.642 0.000 2.179 138 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 138 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 138 G C 0.388 175.233 174.900 -0.092 0.000 1.010 138 G CA 0.160 45.095 45.100 -0.274 0.000 0.736 138 G HN 0.684 nan 8.290 nan 0.000 0.513 139 N N -2.164 116.473 118.700 -0.106 0.000 2.721 139 N HA -0.286 4.455 4.740 0.000 0.000 0.249 139 N C 1.460 176.963 175.510 -0.012 0.000 1.072 139 N CA 1.407 54.431 53.050 -0.043 0.000 0.710 139 N CB -1.219 37.261 38.487 -0.011 0.000 0.993 139 N HN 1.479 nan 8.380 nan 0.000 0.547 140 A N -0.197 122.600 122.820 -0.038 0.000 2.206 140 A HA 0.407 4.727 4.320 0.000 0.000 0.211 140 A C 1.560 179.211 177.584 0.112 0.000 1.158 140 A CA 1.676 53.733 52.037 0.032 0.000 0.761 140 A CB -0.122 18.865 19.000 -0.022 0.000 0.801 140 A HN 1.120 nan 8.150 nan 0.000 0.473 141 G N -0.422 108.428 108.800 0.083 0.000 2.553 141 G HA2 -0.100 3.860 3.960 0.000 0.000 0.242 141 G HA3 -0.100 3.860 3.960 0.000 0.000 0.242 141 G C 0.375 175.424 174.900 0.249 0.000 1.277 141 G CA 0.331 45.512 45.100 0.135 0.000 0.910 141 G HN 1.748 nan 8.290 nan 0.000 0.576 142 S N -0.085 115.735 115.700 0.201 0.000 2.600 142 S HA 0.580 5.050 4.470 0.000 0.000 0.265 142 S C 0.496 175.205 174.600 0.183 0.000 1.325 142 S CA 0.271 58.576 58.200 0.175 0.000 1.002 142 S CB 0.892 64.150 63.200 0.096 0.000 0.921 142 S HN 0.846 nan 8.310 nan 0.000 0.554 143 R N 1.605 122.138 120.500 0.054 0.000 2.202 143 R HA 0.357 4.697 4.340 0.000 0.000 0.334 143 R C 0.499 176.749 176.300 -0.084 0.000 1.036 143 R CA -0.418 55.600 56.100 -0.136 0.000 0.878 143 R CB 0.417 30.606 30.300 -0.186 0.000 1.067 143 R HN 0.642 nan 8.270 nan 0.000 0.457 144 L N 1.301 122.472 121.223 -0.087 0.000 2.102 144 L HA 0.214 4.554 4.340 0.000 0.000 0.202 144 L C 0.879 177.715 176.870 -0.058 0.000 1.076 144 L CA 0.693 55.505 54.840 -0.047 0.000 0.761 144 L CB -0.014 42.023 42.059 -0.036 0.000 0.921 144 L HN 0.646 nan 8.230 nan 0.000 0.444 145 A N -1.050 121.726 122.820 -0.074 0.000 2.572 145 A HA 0.617 4.937 4.320 0.000 0.000 0.295 145 A C -0.951 176.592 177.584 -0.069 0.000 1.072 145 A CA -0.597 51.406 52.037 -0.056 0.000 0.691 145 A CB 1.379 20.358 19.000 -0.035 0.000 1.291 145 A HN 0.325 nan 8.150 nan 0.000 0.404 146 C N -0.947 118.318 119.300 -0.057 0.000 3.340 146 C HA 1.079 5.539 4.460 0.000 0.000 0.333 146 C C 0.154 175.126 174.990 -0.028 0.000 1.464 146 C CA -0.227 58.757 59.018 -0.058 0.000 1.337 146 C CB 1.200 28.878 27.740 -0.102 0.000 1.740 146 C HN 2.441 nan 8.230 nan 0.000 0.450 147 G N -0.308 108.479 108.800 -0.021 0.000 2.596 147 G HA2 0.560 4.520 3.960 0.000 0.000 0.296 147 G HA3 0.560 4.520 3.960 0.000 0.000 0.296 147 G C -1.613 173.279 174.900 -0.013 0.000 1.513 147 G CA -0.403 44.691 45.100 -0.010 0.000 0.851 147 G HN 1.248 nan 8.290 nan 0.000 0.548 148 V N 1.885 121.788 119.914 -0.019 0.000 2.614 148 V HA 0.265 4.385 4.120 0.000 0.000 0.291 148 V C 0.722 176.789 176.094 -0.046 0.000 1.049 148 V CA -0.160 62.119 62.300 -0.034 0.000 1.038 148 V CB 1.114 32.919 31.823 -0.030 0.000 0.980 148 V HN 0.540 nan 8.190 nan 0.000 0.481 149 I N 4.397 124.910 120.570 -0.095 0.000 2.396 149 I HA 0.489 4.659 4.170 0.000 0.000 0.289 149 I C 0.907 176.941 176.117 -0.139 0.000 1.056 149 I CA 0.479 61.686 61.300 -0.156 0.000 1.365 149 I CB 0.740 38.534 38.000 -0.342 0.000 1.407 149 I HN 0.737 nan 8.210 nan 0.000 0.509 150 G N 6.428 115.176 108.800 -0.087 0.000 2.498 150 G HA2 0.669 4.629 3.960 0.000 0.000 0.312 150 G HA3 0.669 4.629 3.960 0.000 0.000 0.312 150 G C -0.458 174.420 174.900 -0.037 0.000 1.230 150 G CA -0.870 44.196 45.100 -0.056 0.000 0.968 150 G HN 0.479 nan 8.290 nan 0.000 0.481 151 I N 1.088 121.642 120.570 -0.027 0.000 2.683 151 I HA 0.312 4.482 4.170 0.000 0.000 0.286 151 I C 0.896 177.028 176.117 0.025 0.000 1.175 151 I CA 0.211 61.508 61.300 -0.005 0.000 1.429 151 I CB 0.838 38.834 38.000 -0.007 0.000 1.371 151 I HN 0.509 nan 8.210 nan 0.000 0.569 152 A N 6.094 128.944 122.820 0.050 0.000 2.387 152 A HA 0.620 4.940 4.320 0.000 0.000 0.303 152 A C -0.436 177.181 177.584 0.056 0.000 1.145 152 A CA -0.710 51.368 52.037 0.069 0.000 0.801 152 A CB 1.457 20.529 19.000 0.121 0.000 1.342 152 A HN 0.752 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.831 119.800 0.051 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 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