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 3gtv_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 T N 1.636 116.226 114.554 0.060 0.000 2.933 2 T HA 0.229 4.924 4.350 0.575 0.000 0.306 2 T C 0.193 174.947 174.700 0.090 0.000 1.045 2 T CA 0.804 62.940 62.100 0.061 0.000 1.143 2 T CB 0.371 69.268 68.868 0.048 0.000 1.003 2 T HN 0.546 nan 8.240 nan 0.000 0.540 3 K N 0.867 121.316 120.400 0.082 0.000 2.385 3 K HA 0.771 5.436 4.320 0.575 0.000 0.248 3 K C -0.649 175.998 176.600 0.078 0.000 0.955 3 K CA -0.821 55.533 56.287 0.111 0.000 0.816 3 K CB 2.307 34.874 32.500 0.113 0.000 1.250 3 K HN 0.705 nan 8.250 nan 0.000 0.434 4 A N 1.008 123.895 122.820 0.111 0.000 2.593 4 A HA 0.832 5.497 4.320 0.575 0.000 0.290 4 A C -1.737 175.949 177.584 0.169 0.000 1.126 4 A CA -0.694 51.380 52.037 0.062 0.000 0.695 4 A CB 1.912 20.846 19.000 -0.111 0.000 1.290 4 A HN 0.422 nan 8.150 nan 0.000 0.414 5 V N -1.080 118.906 119.914 0.119 0.000 3.188 5 V HA 0.748 5.214 4.120 0.575 0.000 0.305 5 V C -1.597 174.577 176.094 0.133 0.000 1.232 5 V CA -0.150 62.231 62.300 0.135 0.000 1.043 5 V CB 1.960 33.798 31.823 0.024 0.000 1.068 5 V HN 1.906 nan 8.190 nan 0.000 0.439 6 C N 4.260 123.644 119.300 0.140 0.000 2.716 6 C HA 0.701 5.506 4.460 0.575 0.000 0.366 6 C C -1.013 174.011 174.990 0.057 0.000 1.073 6 C CA -0.362 58.725 59.018 0.116 0.000 1.260 6 C CB 0.505 28.390 27.740 0.243 0.000 1.755 6 C HN 0.844 nan 8.230 nan 0.000 0.475 7 V N 7.464 127.394 119.914 0.027 0.000 2.385 7 V HA 0.370 4.835 4.120 0.575 0.000 0.269 7 V C 0.121 176.223 176.094 0.014 0.000 1.043 7 V CA -0.096 62.211 62.300 0.011 0.000 0.906 7 V CB 1.188 33.011 31.823 -0.000 0.000 0.995 7 V HN 0.731 nan 8.190 nan 0.000 0.467 8 L N 6.466 127.697 121.223 0.015 0.000 2.275 8 L HA 0.580 5.265 4.340 0.575 0.000 0.288 8 L C 0.136 177.002 176.870 -0.006 0.000 1.046 8 L CA -0.142 54.705 54.840 0.012 0.000 0.805 8 L CB 0.797 42.874 42.059 0.030 0.000 1.193 8 L HN 0.564 nan 8.230 nan 0.000 0.426 9 K N 1.669 122.062 120.400 -0.012 0.000 2.482 9 K HA 0.848 5.513 4.320 0.575 0.000 0.257 9 K C -0.336 176.250 176.600 -0.023 0.000 0.969 9 K CA -0.797 55.480 56.287 -0.017 0.000 0.842 9 K CB 2.695 35.187 32.500 -0.014 0.000 1.359 9 K HN 0.695 nan 8.250 nan 0.000 0.441 10 G N -0.152 108.634 108.800 -0.023 0.000 2.815 10 G HA2 0.165 4.470 3.960 0.575 0.000 0.305 10 G HA3 0.165 4.470 3.960 0.575 0.000 0.305 10 G C -0.698 174.191 174.900 -0.018 0.000 1.277 10 G CA -0.436 44.650 45.100 -0.024 0.000 0.795 10 G HN 0.501 nan 8.290 nan 0.000 0.528 11 D N -0.310 120.081 120.400 -0.015 0.000 2.289 11 D HA 0.148 5.133 4.640 0.575 0.000 0.207 11 D C 1.541 177.836 176.300 -0.008 0.000 0.966 11 D CA 0.986 54.981 54.000 -0.010 0.000 0.868 11 D CB 0.374 41.171 40.800 -0.006 0.000 0.943 11 D HN 0.438 nan 8.370 nan 0.000 0.514 12 G N 0.929 109.723 108.800 -0.010 0.000 2.736 12 G HA2 0.333 4.639 3.960 0.575 0.000 0.229 12 G HA3 0.333 4.639 3.960 0.575 0.000 0.229 12 G C -1.702 173.190 174.900 -0.014 0.000 1.380 12 G CA -0.602 44.493 45.100 -0.008 0.000 1.040 12 G HN -0.086 nan 8.290 nan 0.000 0.568 13 P HA 0.133 nan 4.420 nan 0.000 0.241 13 P C 0.285 177.567 177.300 -0.029 0.000 1.191 13 P CA -0.120 62.968 63.100 -0.019 0.000 0.771 13 P CB 0.140 31.831 31.700 -0.016 0.000 0.929 14 V N 2.828 122.720 119.914 -0.037 0.000 2.485 14 V HA 0.082 4.547 4.120 0.575 0.000 0.287 14 V C 0.570 176.638 176.094 -0.043 0.000 1.022 14 V CA 0.490 62.758 62.300 -0.053 0.000 1.067 14 V CB -0.520 31.262 31.823 -0.070 0.000 0.967 14 V HN 0.286 nan 8.190 nan 0.000 0.479 15 Q N 4.088 123.862 119.800 -0.044 0.000 2.482 15 Q HA 0.848 5.533 4.340 0.575 0.000 0.286 15 Q C -0.516 175.461 176.000 -0.039 0.000 1.007 15 Q CA -0.854 54.929 55.803 -0.034 0.000 0.801 15 Q CB 2.784 31.507 28.738 -0.026 0.000 1.455 15 Q HN 0.754 nan 8.270 nan 0.000 0.398 16 G N 0.503 109.285 108.800 -0.031 0.000 2.495 16 G HA2 0.573 4.878 3.960 0.575 0.000 0.294 16 G HA3 0.573 4.878 3.960 0.575 0.000 0.294 16 G C -1.811 173.069 174.900 -0.033 0.000 1.397 16 G CA -0.835 44.242 45.100 -0.039 0.000 0.790 16 G HN 0.551 nan 8.290 nan 0.000 0.486 17 I N 0.865 121.402 120.570 -0.056 0.000 2.512 17 I HA 0.383 4.898 4.170 0.575 0.000 0.287 17 I C -0.971 175.063 176.117 -0.139 0.000 1.069 17 I CA -0.741 60.517 61.300 -0.070 0.000 1.056 17 I CB 2.037 39.994 38.000 -0.071 0.000 1.229 17 I HN 0.160 nan 8.210 nan 0.000 0.429 18 I N 5.695 126.184 120.570 -0.135 0.000 2.389 18 I HA 0.363 4.879 4.170 0.575 0.000 0.288 18 I C -0.337 175.504 176.117 -0.459 0.000 0.999 18 I CA -0.554 60.569 61.300 -0.295 0.000 1.129 18 I CB 1.444 39.373 38.000 -0.118 0.000 1.288 18 I HN 0.535 nan 8.210 nan 0.000 0.444 19 N N 6.081 124.256 118.700 -0.875 0.000 2.487 19 N HA 0.585 5.670 4.740 0.575 0.000 0.292 19 N C -1.105 173.798 175.510 -1.012 0.000 1.108 19 N CA -0.234 52.241 53.050 -0.957 0.000 0.956 19 N CB 2.041 39.526 38.487 -1.670 0.000 1.176 19 N HN 0.206 nan 8.380 nan 0.000 0.484 20 F N 0.053 119.800 119.950 -0.339 0.000 2.551 20 F HA 0.411 5.303 4.527 0.608 0.000 0.316 20 F C 0.406 176.264 175.800 0.097 0.000 1.089 20 F CA -0.794 57.173 58.000 -0.055 0.000 0.915 20 F CB 1.968 40.958 39.000 -0.016 0.000 1.186 20 F HN 0.333 nan 8.300 nan 0.000 0.456 21 E N 1.638 122.085 120.200 0.411 0.000 2.290 21 E HA 0.306 5.001 4.350 0.575 0.000 0.274 21 E C -1.771 174.973 176.600 0.240 0.000 0.889 21 E CA -0.679 55.922 56.400 0.335 0.000 0.760 21 E CB 2.018 31.969 29.700 0.419 0.000 1.206 21 E HN 0.716 nan 8.360 nan 0.000 0.419 22 Q N 4.726 124.628 119.800 0.170 0.000 2.490 22 Q HA 0.219 4.904 4.340 0.575 0.000 0.255 22 Q C 0.065 176.121 176.000 0.092 0.000 0.997 22 Q CA -0.594 55.285 55.803 0.126 0.000 0.709 22 Q CB 0.793 29.598 28.738 0.112 0.000 1.255 22 Q HN 0.421 nan 8.270 nan 0.000 0.486 23 K N 0.962 121.410 120.400 0.080 0.000 2.097 23 K HA -0.019 4.646 4.320 0.575 0.000 0.206 23 K C 0.035 176.663 176.600 0.047 0.000 1.049 23 K CA 1.170 57.492 56.287 0.059 0.000 0.933 23 K CB 0.406 32.932 32.500 0.045 0.000 0.717 23 K HN 0.500 nan 8.250 nan 0.000 0.442 24 E N -0.332 119.896 120.200 0.046 0.000 2.248 24 E HA 0.095 4.790 4.350 0.575 0.000 0.267 24 E C 0.440 177.063 176.600 0.038 0.000 0.877 24 E CA -0.344 56.079 56.400 0.037 0.000 0.759 24 E CB 2.066 31.784 29.700 0.030 0.000 1.182 24 E HN -0.051 nan 8.360 nan 0.000 0.418 25 S N 3.436 119.155 115.700 0.031 0.000 2.068 25 S HA -0.304 4.511 4.470 0.575 0.000 0.498 25 S C 0.915 175.535 174.600 0.033 0.000 0.963 25 S CA 2.332 60.549 58.200 0.028 0.000 3.049 25 S CB -0.231 62.981 63.200 0.019 0.000 2.163 25 S HN 0.591 nan 8.310 nan 0.000 0.541 26 N N 1.745 120.463 118.700 0.030 0.000 2.321 26 N HA 0.318 5.403 4.740 0.575 0.000 0.242 26 N C 0.254 175.790 175.510 0.044 0.000 1.141 26 N CA 0.598 53.670 53.050 0.036 0.000 0.864 26 N CB 0.342 38.844 38.487 0.025 0.000 1.100 26 N HN 0.523 nan 8.380 nan 0.000 0.510 27 G N 1.123 109.951 108.800 0.046 0.000 2.553 27 G HA2 0.307 4.612 3.960 0.575 0.000 0.278 27 G HA3 0.307 4.612 3.960 0.575 0.000 0.278 27 G C -2.527 172.410 174.900 0.062 0.000 1.349 27 G CA -0.662 44.467 45.100 0.048 0.000 1.037 27 G HN 0.012 nan 8.290 nan 0.000 0.508 28 P HA 0.328 nan 4.420 nan 0.000 0.275 28 P C -0.642 176.719 177.300 0.101 0.000 1.228 28 P CA -0.431 62.715 63.100 0.076 0.000 0.786 28 P CB 1.393 33.131 31.700 0.062 0.000 0.927 29 V N 3.174 123.164 119.914 0.127 0.000 2.370 29 V HA 0.259 4.725 4.120 0.575 0.000 0.283 29 V C 0.477 176.685 176.094 0.190 0.000 1.023 29 V CA -0.553 61.852 62.300 0.177 0.000 0.857 29 V CB 0.974 32.925 31.823 0.213 0.000 0.985 29 V HN 0.459 nan 8.190 nan 0.000 0.443 30 K N 4.891 125.421 120.400 0.217 0.000 2.262 30 K HA 0.519 5.184 4.320 0.575 0.000 0.282 30 K C -1.080 175.717 176.600 0.328 0.000 1.066 30 K CA -0.360 56.070 56.287 0.239 0.000 0.901 30 K CB 1.165 33.779 32.500 0.189 0.000 1.089 30 K HN 0.475 nan 8.250 nan 0.000 0.476 31 V N 6.364 126.398 119.914 0.200 0.000 2.350 31 V HA 0.483 4.948 4.120 0.575 0.000 0.276 31 V C -0.803 175.357 176.094 0.109 0.000 1.028 31 V CA -0.494 61.785 62.300 -0.036 0.000 0.860 31 V CB -0.235 31.546 31.823 -0.071 0.000 0.990 31 V HN 0.915 nan 8.190 nan 0.000 0.453 32 W N 3.799 124.973 121.300 -0.210 0.000 3.083 32 W HA 0.943 5.583 4.660 -0.033 0.000 0.333 32 W C -0.125 176.303 176.519 -0.152 0.000 1.217 32 W CA -0.175 57.084 57.345 -0.143 0.000 1.170 32 W CB 1.522 30.928 29.460 -0.090 0.000 1.437 32 W HN 0.908 nan 8.180 nan 0.000 0.557 33 G N 0.416 109.160 108.800 -0.092 0.000 2.336 33 G HA2 0.459 4.765 3.960 0.575 0.000 0.286 33 G HA3 0.459 4.765 3.960 0.575 0.000 0.286 33 G C -1.711 173.137 174.900 -0.086 0.000 1.269 33 G CA -0.251 44.735 45.100 -0.190 0.000 0.873 33 G HN 1.113 nan 8.290 nan 0.000 0.494 34 S N -1.007 114.632 115.700 -0.102 0.000 2.540 34 S HA 0.793 5.608 4.470 0.575 0.000 0.275 34 S C -1.180 173.362 174.600 -0.096 0.000 1.123 34 S CA -0.674 57.477 58.200 -0.081 0.000 0.907 34 S CB 1.095 64.271 63.200 -0.041 0.000 1.081 34 S HN 0.729 nan 8.310 nan 0.000 0.476 35 I N 4.263 124.768 120.570 -0.107 0.000 2.582 35 I HA 0.489 5.004 4.170 0.575 0.000 0.292 35 I C -0.265 175.798 176.117 -0.089 0.000 1.066 35 I CA -0.799 60.439 61.300 -0.104 0.000 1.053 35 I CB 2.288 40.202 38.000 -0.145 0.000 1.241 35 I HN 0.701 nan 8.210 nan 0.000 0.421 36 K N 3.053 123.410 120.400 -0.072 0.000 2.313 36 K HA 0.810 5.475 4.320 0.575 0.000 0.235 36 K C 0.628 177.188 176.600 -0.067 0.000 1.035 36 K CA -0.227 56.024 56.287 -0.060 0.000 0.868 36 K CB 1.793 34.268 32.500 -0.041 0.000 1.232 36 K HN 0.736 nan 8.250 nan 0.000 0.459 37 G N 0.062 108.831 108.800 -0.051 0.000 2.148 37 G HA2 -0.222 4.083 3.960 0.575 0.000 0.254 37 G HA3 -0.222 4.083 3.960 0.575 0.000 0.254 37 G C -0.301 174.563 174.900 -0.060 0.000 0.981 37 G CA 0.400 45.472 45.100 -0.046 0.000 0.670 37 G HN 0.351 nan 8.290 nan 0.000 0.528 38 L N 1.316 122.490 121.223 -0.082 0.000 2.360 38 L HA 0.601 5.286 4.340 0.575 0.000 0.271 38 L C 1.438 178.320 176.870 0.019 0.000 1.057 38 L CA -0.410 54.358 54.840 -0.121 0.000 0.803 38 L CB 1.382 43.260 42.059 -0.302 0.000 1.207 38 L HN 0.325 nan 8.230 nan 0.000 0.445 39 T N -1.570 113.059 114.554 0.125 0.000 2.918 39 T HA 0.090 4.785 4.350 0.575 0.000 0.302 39 T C 0.007 174.845 174.700 0.228 0.000 1.045 39 T CA -0.733 61.467 62.100 0.166 0.000 1.114 39 T CB 0.899 69.863 68.868 0.160 0.000 0.965 39 T HN 0.640 nan 8.240 nan 0.000 0.540 40 E N 1.121 121.388 120.200 0.112 0.000 2.415 40 E HA 0.428 5.123 4.350 0.575 0.000 0.263 40 E C 0.684 177.318 176.600 0.057 0.000 0.995 40 E CA 0.524 56.973 56.400 0.083 0.000 0.915 40 E CB -0.505 29.220 29.700 0.040 0.000 0.951 40 E HN 1.113 nan 8.360 nan 0.000 0.449 41 G N 2.685 111.515 108.800 0.050 0.000 2.293 41 G HA2 -0.080 4.226 3.960 0.575 0.000 0.282 41 G HA3 -0.080 4.226 3.960 0.575 0.000 0.282 41 G C -1.146 173.720 174.900 -0.056 0.000 1.299 41 G CA -0.714 44.368 45.100 -0.030 0.000 1.018 41 G HN 0.534 nan 8.290 nan 0.000 0.478 42 L N 1.211 122.354 121.223 -0.134 0.000 2.350 42 L HA 0.587 5.272 4.340 0.575 0.000 0.275 42 L C -0.080 176.633 176.870 -0.262 0.000 1.099 42 L CA -0.646 54.134 54.840 -0.100 0.000 0.808 42 L CB 1.121 43.155 42.059 -0.042 0.000 1.149 42 L HN 0.536 nan 8.230 nan 0.000 0.442 43 H N 1.856 120.952 119.070 0.045 0.000 3.018 43 H HA 0.179 5.080 4.556 0.576 0.000 0.334 43 H C 0.039 175.438 175.328 0.117 0.000 0.983 43 H CA -0.636 55.463 56.048 0.085 0.000 1.363 43 H CB 1.952 31.751 29.762 0.062 0.000 1.668 43 H HN 0.783 nan 8.280 nan 0.000 0.513 44 G N 1.935 110.896 108.800 0.270 0.000 2.349 44 G HA2 0.050 4.355 3.960 0.575 0.000 0.232 44 G HA3 0.050 4.355 3.960 0.575 0.000 0.232 44 G C -0.776 174.221 174.900 0.162 0.000 1.240 44 G CA 0.266 45.477 45.100 0.184 0.000 0.870 44 G HN 0.387 nan 8.290 nan 0.000 0.528 45 F N 2.731 122.368 119.950 -0.522 0.000 2.659 45 F HA 0.482 5.354 4.527 0.576 0.000 0.342 45 F C -0.498 175.004 175.800 -0.497 0.000 1.168 45 F CA -1.093 56.717 58.000 -0.316 0.000 1.003 45 F CB 1.134 40.058 39.000 -0.128 0.000 1.267 45 F HN 0.606 nan 8.300 nan 0.000 0.463 46 H N 2.845 121.853 119.070 -0.102 0.000 2.851 46 H HA 0.616 5.520 4.556 0.579 0.000 0.372 46 H C -1.112 174.147 175.328 -0.115 0.000 1.158 46 H CA -1.269 54.672 56.048 -0.178 0.000 1.159 46 H CB 2.100 31.652 29.762 -0.351 0.000 1.757 46 H HN 0.208 nan 8.280 nan 0.000 0.546 47 V N 3.528 123.444 119.914 0.004 0.000 2.408 47 V HA 0.069 4.534 4.120 0.575 0.000 0.267 47 V C 0.268 176.403 176.094 0.070 0.000 1.047 47 V CA -0.202 62.122 62.300 0.040 0.000 0.937 47 V CB -0.186 31.667 31.823 0.049 0.000 0.999 47 V HN 0.731 nan 8.190 nan 0.000 0.472 48 H N 3.012 122.106 119.070 0.040 0.000 2.483 48 H HA 0.236 5.137 4.556 0.574 0.000 0.338 48 H C 0.881 176.149 175.328 -0.100 0.000 1.152 48 H CA -0.437 55.640 56.048 0.048 0.000 1.264 48 H CB 2.150 31.960 29.762 0.081 0.000 1.510 48 H HN 0.713 nan 8.280 nan 0.000 0.530 49 E N 1.921 122.046 120.200 -0.124 0.000 2.058 49 E HA -0.122 4.573 4.350 0.575 0.000 0.194 49 E C -0.425 175.820 176.600 -0.591 0.000 0.997 49 E CA 1.139 57.249 56.400 -0.483 0.000 0.801 49 E CB 0.262 29.452 29.700 -0.850 0.000 0.746 49 E HN 0.231 nan 8.360 nan 0.000 0.450 50 F N -0.779 119.176 119.950 0.007 0.000 2.436 50 F HA 0.387 5.260 4.527 0.576 0.000 0.340 50 F C 0.948 176.727 175.800 -0.035 0.000 1.113 50 F CA -0.833 57.151 58.000 -0.025 0.000 1.022 50 F CB 1.786 40.785 39.000 -0.003 0.000 1.128 50 F HN -0.169 nan 8.300 nan 0.000 0.466 51 G N 1.366 110.245 108.800 0.132 0.000 3.471 51 G HA2 0.085 4.390 3.960 0.575 0.000 0.254 51 G HA3 0.085 4.390 3.960 0.575 0.000 0.254 51 G C -0.710 174.222 174.900 0.053 0.000 1.199 51 G CA -0.086 45.041 45.100 0.045 0.000 1.683 51 G HN 0.486 nan 8.290 nan 0.000 0.625 52 D N 0.119 120.572 120.400 0.088 0.000 2.425 52 D HA 0.125 5.110 4.640 0.575 0.000 0.240 52 D C 0.153 176.471 176.300 0.030 0.000 1.080 52 D CA -0.650 53.378 54.000 0.046 0.000 0.836 52 D CB 0.787 41.609 40.800 0.037 0.000 1.125 52 D HN 0.178 nan 8.370 nan 0.000 0.525 53 N N 2.694 121.398 118.700 0.007 0.000 2.282 53 N HA -0.050 5.035 4.740 0.575 0.000 0.240 53 N C 0.941 176.447 175.510 -0.007 0.000 1.182 53 N CA 0.083 53.132 53.050 -0.001 0.000 0.874 53 N CB 0.570 39.053 38.487 -0.006 0.000 1.126 53 N HN 0.448 nan 8.380 nan 0.000 0.516 54 T N -2.034 112.515 114.554 -0.009 0.000 2.746 54 T HA -0.026 4.669 4.350 0.575 0.000 0.267 54 T C 1.330 176.023 174.700 -0.012 0.000 1.039 54 T CA 1.079 63.171 62.100 -0.014 0.000 1.142 54 T CB -0.174 68.681 68.868 -0.021 0.000 0.866 54 T HN 0.173 nan 8.240 nan 0.000 0.444 55 A N 1.120 123.934 122.820 -0.009 0.000 3.159 55 A HA 0.719 5.384 4.320 0.575 0.000 0.301 55 A C 1.283 178.864 177.584 -0.006 0.000 1.271 55 A CA 0.041 52.074 52.037 -0.007 0.000 0.998 55 A CB -1.181 17.816 19.000 -0.005 0.000 1.101 55 A HN 1.208 nan 8.150 nan 0.000 0.610 56 G N -0.754 108.041 108.800 -0.009 0.000 2.552 56 G HA2 -0.332 3.973 3.960 0.575 0.000 0.265 56 G HA3 -0.332 3.973 3.960 0.575 0.000 0.265 56 G C 1.057 175.945 174.900 -0.019 0.000 1.234 56 G CA -0.009 45.083 45.100 -0.014 0.000 0.944 56 G HN 0.797 nan 8.290 nan 0.000 0.568 57 C N 0.045 119.326 119.300 -0.033 0.000 2.432 57 C HA 0.085 4.890 4.460 0.575 0.000 0.280 57 C C 3.192 178.153 174.990 -0.048 0.000 1.353 57 C CA 1.948 60.929 59.018 -0.061 0.000 1.766 57 C CB -1.564 26.118 27.740 -0.096 0.000 1.924 57 C HN 0.858 nan 8.230 nan 0.000 0.509 58 T N 1.415 115.958 114.554 -0.017 0.000 2.803 58 T HA -0.147 4.548 4.350 0.575 0.000 0.269 58 T C 1.742 176.465 174.700 0.039 0.000 1.052 58 T CA 1.911 64.017 62.100 0.010 0.000 1.136 58 T CB -0.304 68.573 68.868 0.015 0.000 0.864 58 T HN 0.664 nan 8.240 nan 0.000 0.467 59 S N 1.272 116.992 115.700 0.034 0.000 2.603 59 S HA 0.209 5.024 4.470 0.575 0.000 0.229 59 S C 2.264 176.946 174.600 0.138 0.000 0.972 59 S CA 0.431 58.667 58.200 0.059 0.000 0.935 59 S CB -0.236 62.978 63.200 0.024 0.000 0.769 59 S HN 0.584 nan 8.310 nan 0.000 0.536 60 A N 1.345 124.239 122.820 0.123 0.000 2.119 60 A HA 0.495 5.161 4.320 0.575 0.000 0.216 60 A C 1.482 179.243 177.584 0.295 0.000 1.152 60 A CA 0.714 52.859 52.037 0.180 0.000 0.708 60 A CB -0.939 18.088 19.000 0.045 0.000 0.805 60 A HN 0.880 nan 8.150 nan 0.000 0.460 61 G N -1.156 107.820 108.800 0.294 0.000 2.693 61 G HA2 -0.113 4.192 3.960 0.575 0.000 0.226 61 G HA3 -0.113 4.192 3.960 0.575 0.000 0.226 61 G C -2.816 172.238 174.900 0.256 0.000 1.354 61 G CA -0.325 44.946 45.100 0.285 0.000 0.873 61 G HN 0.396 nan 8.290 nan 0.000 0.562 62 P HA 0.323 nan 4.420 nan 0.000 0.277 62 P C 0.088 177.274 177.300 -0.191 0.000 1.276 62 P CA -0.395 62.662 63.100 -0.073 0.000 0.788 62 P CB 0.081 31.667 31.700 -0.190 0.000 1.114 63 H N -1.002 117.775 119.070 -0.488 0.000 3.001 63 H HA -0.013 4.890 4.556 0.578 0.000 0.334 63 H C 0.138 175.267 175.328 -0.331 0.000 1.034 63 H CA -0.683 55.035 56.048 -0.551 0.000 1.420 63 H CB -0.209 29.304 29.762 -0.415 0.000 1.405 63 H HN 0.292 nan 8.280 nan 0.000 0.593 64 F N 3.578 123.395 119.950 -0.221 0.000 2.569 64 F HA -0.085 4.786 4.527 0.574 0.000 0.395 64 F C 0.189 175.875 175.800 -0.189 0.000 1.028 64 F CA -0.248 57.624 58.000 -0.212 0.000 1.158 64 F CB -0.224 38.682 39.000 -0.157 0.000 1.023 64 F HN 0.496 nan 8.300 nan 0.000 0.547 65 N N 7.960 126.417 118.700 -0.406 0.000 2.733 65 N HA 0.351 5.436 4.740 0.575 0.000 0.271 65 N C -2.147 173.131 175.510 -0.386 0.000 1.720 65 N CA -1.761 51.035 53.050 -0.424 0.000 0.803 65 N CB 0.619 38.905 38.487 -0.334 0.000 1.208 65 N HN 0.185 nan 8.380 nan 0.000 0.498 66 P HA -0.044 nan 4.420 nan 0.000 0.216 66 P C 0.774 177.983 177.300 -0.153 0.000 1.150 66 P CA 1.047 63.955 63.100 -0.319 0.000 0.837 66 P CB 0.433 31.883 31.700 -0.417 0.000 0.786 67 L N -1.479 119.621 121.223 -0.204 0.000 2.685 67 L HA 0.183 4.868 4.340 0.575 0.000 0.233 67 L C 0.052 176.887 176.870 -0.059 0.000 1.173 67 L CA -0.263 54.524 54.840 -0.089 0.000 0.961 67 L CB -0.711 41.292 42.059 -0.094 0.000 1.217 67 L HN -0.175 nan 8.230 nan 0.000 0.478 68 S N 1.335 116.998 115.700 -0.062 0.000 3.267 68 S HA -0.167 4.649 4.470 0.575 0.000 0.389 68 S C 0.203 174.804 174.600 0.002 0.000 0.863 68 S CA 0.750 58.936 58.200 -0.023 0.000 1.354 68 S CB -0.687 62.505 63.200 -0.014 0.000 1.008 68 S HN 0.532 nan 8.310 nan 0.000 0.602 69 R N 0.559 121.085 120.500 0.044 0.000 2.906 69 R HA 0.504 5.189 4.340 0.575 0.000 0.258 69 R C -0.510 175.821 176.300 0.053 0.000 1.156 69 R CA -1.164 54.950 56.100 0.023 0.000 0.996 69 R CB 1.180 31.462 30.300 -0.031 0.000 1.259 69 R HN 0.225 nan 8.270 nan 0.000 0.462 70 K N 0.487 120.840 120.400 -0.078 0.000 2.106 70 K HA 0.207 4.872 4.320 0.575 0.000 0.246 70 K C -0.549 175.754 176.600 -0.495 0.000 0.987 70 K CA -0.667 55.535 56.287 -0.142 0.000 0.904 70 K CB 0.922 33.377 32.500 -0.074 0.000 1.071 70 K HN 0.455 nan 8.250 nan 0.000 0.453 71 H N -0.677 118.068 119.070 -0.542 0.000 2.764 71 H HA 0.312 5.213 4.556 0.574 0.000 0.341 71 H C -0.073 175.093 175.328 -0.271 0.000 1.072 71 H CA 0.879 56.590 56.048 -0.562 0.000 1.444 71 H CB 0.718 30.361 29.762 -0.198 0.000 1.458 71 H HN 0.682 nan 8.280 nan 0.000 0.572 72 G N 1.806 110.114 108.800 -0.819 0.000 2.782 72 G HA2 0.499 4.804 3.960 0.575 0.000 0.304 72 G HA3 0.499 4.804 3.960 0.575 0.000 0.304 72 G C -0.522 174.072 174.900 -0.511 0.000 1.315 72 G CA -0.482 44.334 45.100 -0.475 0.000 0.791 72 G HN 0.895 nan 8.290 nan 0.000 0.519 73 G N -1.084 107.581 108.800 -0.224 0.000 2.511 73 G HA2 0.561 4.866 3.960 0.575 0.000 0.316 73 G HA3 0.561 4.866 3.960 0.575 0.000 0.316 73 G C -1.419 173.428 174.900 -0.089 0.000 1.210 73 G CA -1.047 43.982 45.100 -0.118 0.000 0.969 73 G HN 0.310 nan 8.290 nan 0.000 0.492 74 P HA -0.107 nan 4.420 nan 0.000 0.216 74 P C 1.410 178.699 177.300 -0.018 0.000 1.154 74 P CA 1.345 64.439 63.100 -0.010 0.000 0.865 74 P CB 0.271 31.986 31.700 0.024 0.000 0.789 75 K N -0.982 119.407 120.400 -0.018 0.000 2.417 75 K HA 0.109 4.774 4.320 0.575 0.000 0.196 75 K C -0.009 176.574 176.600 -0.028 0.000 1.023 75 K CA 0.310 56.587 56.287 -0.015 0.000 1.122 75 K CB -0.090 32.406 32.500 -0.006 0.000 0.850 75 K HN 0.276 nan 8.250 nan 0.000 0.521 76 D N 1.173 121.544 120.400 -0.049 0.000 2.312 76 D HA 0.080 5.065 4.640 0.575 0.000 0.248 76 D C 1.140 177.404 176.300 -0.060 0.000 1.086 76 D CA -0.127 53.838 54.000 -0.059 0.000 0.948 76 D CB 1.410 42.158 40.800 -0.086 0.000 1.162 76 D HN -0.053 nan 8.370 nan 0.000 0.446 77 E N 0.223 120.391 120.200 -0.053 0.000 2.060 77 E HA -0.059 4.636 4.350 0.575 0.000 0.189 77 E C -0.000 176.559 176.600 -0.069 0.000 0.974 77 E CA 0.436 56.807 56.400 -0.049 0.000 0.808 77 E CB 0.274 29.953 29.700 -0.035 0.000 0.768 77 E HN 0.350 nan 8.360 nan 0.000 0.453 78 E N 2.162 122.316 120.200 -0.077 0.000 2.081 78 E HA 0.025 4.721 4.350 0.575 0.000 0.270 78 E C -0.070 176.434 176.600 -0.160 0.000 1.180 78 E CA 0.371 56.708 56.400 -0.104 0.000 0.926 78 E CB 0.142 29.787 29.700 -0.091 0.000 1.035 78 E HN 0.232 nan 8.360 nan 0.000 0.418 79 R N 1.533 121.924 120.500 -0.182 0.000 2.752 79 R HA 0.437 5.122 4.340 0.575 0.000 0.271 79 R C -0.531 175.631 176.300 -0.230 0.000 1.026 79 R CA -0.891 55.047 56.100 -0.269 0.000 0.901 79 R CB 0.929 31.105 30.300 -0.206 0.000 1.243 79 R HN 0.316 nan 8.270 nan 0.000 0.463 80 H N -0.438 118.549 119.070 -0.138 0.000 2.679 80 H HA 0.088 4.989 4.556 0.574 0.000 0.369 80 H C 1.020 176.229 175.328 -0.197 0.000 1.178 80 H CA -0.593 55.363 56.048 -0.153 0.000 1.419 80 H CB 1.440 31.168 29.762 -0.057 0.000 1.458 80 H HN 0.241 nan 8.280 nan 0.000 0.605 81 V N 1.959 121.759 119.914 -0.191 0.000 2.515 81 V HA -0.151 4.315 4.120 0.575 0.000 0.250 81 V C 2.151 178.213 176.094 -0.053 0.000 1.058 81 V CA 2.269 64.420 62.300 -0.248 0.000 1.064 81 V CB -0.525 30.940 31.823 -0.596 0.000 0.675 81 V HN 1.042 nan 8.190 nan 0.000 0.461 82 G N -0.743 108.066 108.800 0.015 0.000 3.181 82 G HA2 -0.026 4.279 3.960 0.575 0.000 0.219 82 G HA3 -0.026 4.279 3.960 0.575 0.000 0.219 82 G C 0.006 174.938 174.900 0.052 0.000 1.182 82 G CA -0.189 44.963 45.100 0.088 0.000 0.791 82 G HN 0.415 nan 8.290 nan 0.000 0.537 83 D N 1.007 121.438 120.400 0.052 0.000 2.435 83 D HA 0.190 5.176 4.640 0.575 0.000 0.230 83 D C 1.201 177.541 176.300 0.067 0.000 1.215 83 D CA -0.005 54.039 54.000 0.075 0.000 0.947 83 D CB 1.063 41.816 40.800 -0.078 0.000 1.048 83 D HN 0.147 nan 8.370 nan 0.000 0.512 84 L N 1.012 122.287 121.223 0.087 0.000 2.667 84 L HA 0.247 4.932 4.340 0.575 0.000 0.232 84 L C 1.565 178.503 176.870 0.114 0.000 1.138 84 L CA -0.223 54.668 54.840 0.085 0.000 0.921 84 L CB -0.257 41.847 42.059 0.075 0.000 1.180 84 L HN 0.513 nan 8.230 nan 0.000 0.487 85 G N 1.128 109.987 108.800 0.097 0.000 2.514 85 G HA2 -0.259 4.046 3.960 0.575 0.000 0.265 85 G HA3 -0.259 4.046 3.960 0.575 0.000 0.265 85 G C -0.141 174.813 174.900 0.089 0.000 1.150 85 G CA -0.308 44.855 45.100 0.106 0.000 0.959 85 G HN 0.300 nan 8.290 nan 0.000 0.556 86 N N 0.008 118.764 118.700 0.093 0.000 2.362 86 N HA 0.646 5.731 4.740 0.575 0.000 0.299 86 N C -0.055 175.479 175.510 0.040 0.000 1.170 86 N CA 0.277 53.376 53.050 0.083 0.000 0.825 86 N CB 2.256 40.782 38.487 0.063 0.000 1.299 86 N HN 1.220 nan 8.380 nan 0.000 0.502 87 V N -1.785 118.130 119.914 0.001 0.000 2.815 87 V HA 0.703 5.168 4.120 0.575 0.000 0.314 87 V C -0.031 176.061 176.094 -0.004 0.000 1.064 87 V CA -0.568 61.674 62.300 -0.097 0.000 0.952 87 V CB 1.608 33.232 31.823 -0.331 0.000 1.020 87 V HN 0.546 nan 8.190 nan 0.000 0.439 88 T N 2.835 117.377 114.554 -0.021 0.000 2.779 88 T HA 0.768 5.464 4.350 0.575 0.000 0.280 88 T C 0.010 174.723 174.700 0.021 0.000 0.987 88 T CA 0.046 62.157 62.100 0.019 0.000 0.966 88 T CB 1.305 70.174 68.868 0.002 0.000 0.933 88 T HN 1.319 nan 8.240 nan 0.000 0.442 89 A N 2.781 125.648 122.820 0.079 0.000 2.290 89 A HA 0.796 5.462 4.320 0.575 0.000 0.310 89 A C 0.829 178.436 177.584 0.038 0.000 1.202 89 A CA -0.630 51.438 52.037 0.052 0.000 0.837 89 A CB 0.455 19.509 19.000 0.090 0.000 1.139 89 A HN 0.939 nan 8.150 nan 0.000 0.509 90 G N 0.381 109.190 108.800 0.014 0.000 2.653 90 G HA2 0.295 4.600 3.960 0.575 0.000 0.265 90 G HA3 0.295 4.600 3.960 0.575 0.000 0.265 90 G C 0.829 175.739 174.900 0.016 0.000 1.237 90 G CA 0.043 45.150 45.100 0.011 0.000 0.946 90 G HN 0.938 nan 8.290 nan 0.000 0.522 91 K N -0.878 119.530 120.400 0.012 0.000 2.281 91 K HA -0.153 4.512 4.320 0.575 0.000 0.203 91 K C 1.695 178.302 176.600 0.011 0.000 1.046 91 K CA 1.687 57.982 56.287 0.013 0.000 0.938 91 K CB -0.102 32.403 32.500 0.009 0.000 0.737 91 K HN 0.451 nan 8.250 nan 0.000 0.458 92 D N -0.451 119.953 120.400 0.006 0.000 2.133 92 D HA -0.153 4.832 4.640 0.575 0.000 0.195 92 D C 1.329 177.629 176.300 -0.000 0.000 0.997 92 D CA 1.999 55.999 54.000 0.001 0.000 0.840 92 D CB -0.099 40.699 40.800 -0.003 0.000 0.947 92 D HN 0.539 nan 8.370 nan 0.000 0.452 93 G N -1.496 107.306 108.800 0.003 0.000 2.213 93 G HA2 -0.233 4.072 3.960 0.575 0.000 0.226 93 G HA3 -0.233 4.072 3.960 0.575 0.000 0.226 93 G C 0.195 175.079 174.900 -0.026 0.000 0.992 93 G CA 0.280 45.377 45.100 -0.005 0.000 0.632 93 G HN 0.337 nan 8.290 nan 0.000 0.511 94 V N 1.593 121.494 119.914 -0.023 0.000 2.394 94 V HA 0.755 5.220 4.120 0.575 0.000 0.282 94 V C 0.591 176.661 176.094 -0.040 0.000 1.031 94 V CA -0.056 62.222 62.300 -0.036 0.000 0.881 94 V CB 1.451 33.258 31.823 -0.027 0.000 0.982 94 V HN 1.118 nan 8.190 nan 0.000 0.451 95 A N 5.196 127.976 122.820 -0.068 0.000 2.249 95 A HA 0.571 5.236 4.320 0.575 0.000 0.314 95 A C -0.005 177.525 177.584 -0.090 0.000 1.290 95 A CA -0.666 51.323 52.037 -0.080 0.000 0.893 95 A CB 0.149 19.076 19.000 -0.123 0.000 1.165 95 A HN 0.772 nan 8.150 nan 0.000 0.530 96 N N 1.986 120.648 118.700 -0.063 0.000 2.414 96 N HA 0.337 5.422 4.740 0.575 0.000 0.256 96 N C -0.854 174.616 175.510 -0.067 0.000 1.029 96 N CA -0.040 52.981 53.050 -0.049 0.000 0.948 96 N CB 1.859 40.335 38.487 -0.018 0.000 1.102 96 N HN 0.320 nan 8.380 nan 0.000 0.496 97 V N 1.335 121.198 119.914 -0.084 0.000 2.435 97 V HA 0.413 4.878 4.120 0.575 0.000 0.290 97 V C 0.255 176.351 176.094 0.002 0.000 1.030 97 V CA -0.466 61.761 62.300 -0.121 0.000 0.881 97 V CB 1.511 33.166 31.823 -0.280 0.000 0.983 97 V HN 0.657 nan 8.190 nan 0.000 0.445 98 S N 5.701 121.411 115.700 0.018 0.000 2.511 98 S HA 0.637 5.452 4.470 0.575 0.000 0.233 98 S C -1.075 173.562 174.600 0.061 0.000 1.104 98 S CA -0.352 57.895 58.200 0.080 0.000 1.129 98 S CB 0.159 63.391 63.200 0.053 0.000 1.159 98 S HN 0.545 nan 8.310 nan 0.000 0.451 99 I N 2.886 123.511 120.570 0.091 0.000 2.646 99 I HA 0.543 5.058 4.170 0.575 0.000 0.299 99 I C -0.174 176.005 176.117 0.103 0.000 1.036 99 I CA -0.599 60.756 61.300 0.091 0.000 1.074 99 I CB 2.112 40.186 38.000 0.124 0.000 1.258 99 I HN 0.510 nan 8.210 nan 0.000 0.430 100 E N 4.248 124.498 120.200 0.084 0.000 2.191 100 E HA 0.409 5.105 4.350 0.575 0.000 0.263 100 E C -1.876 174.773 176.600 0.082 0.000 0.881 100 E CA -0.518 55.933 56.400 0.085 0.000 0.757 100 E CB 1.936 31.671 29.700 0.058 0.000 1.147 100 E HN 0.588 nan 8.360 nan 0.000 0.414 101 D N 2.443 122.902 120.400 0.097 0.000 2.738 101 D HA 0.323 5.308 4.640 0.575 0.000 0.237 101 D C 0.036 176.387 176.300 0.086 0.000 1.123 101 D CA -0.450 53.602 54.000 0.088 0.000 0.856 101 D CB 1.271 42.132 40.800 0.102 0.000 1.552 101 D HN 0.385 nan 8.370 nan 0.000 0.480 102 R N 1.905 122.445 120.500 0.067 0.000 2.397 102 R HA 0.200 4.885 4.340 0.575 0.000 0.241 102 R C 1.054 177.396 176.300 0.069 0.000 0.914 102 R CA 0.018 56.157 56.100 0.065 0.000 1.071 102 R CB 0.655 30.985 30.300 0.049 0.000 1.116 102 R HN 0.235 nan 8.270 nan 0.000 0.524 103 V N 2.023 121.975 119.914 0.062 0.000 2.575 103 V HA 0.047 4.513 4.120 0.575 0.000 0.242 103 V C 1.301 177.444 176.094 0.082 0.000 1.045 103 V CA 0.597 62.929 62.300 0.053 0.000 1.065 103 V CB -0.104 31.720 31.823 0.002 0.000 0.717 103 V HN 0.250 nan 8.190 nan 0.000 0.467 104 I N -0.974 119.655 120.570 0.098 0.000 2.779 104 I HA 0.488 5.003 4.170 0.575 0.000 0.285 104 I C 0.063 176.269 176.117 0.148 0.000 1.134 104 I CA 0.526 61.911 61.300 0.142 0.000 1.398 104 I CB 0.974 39.063 38.000 0.150 0.000 1.404 104 I HN 0.108 nan 8.210 nan 0.000 0.587 105 S N 4.041 119.835 115.700 0.157 0.000 2.569 105 S HA 0.558 5.373 4.470 0.575 0.000 0.280 105 S C 0.095 174.736 174.600 0.068 0.000 1.111 105 S CA -0.938 57.332 58.200 0.117 0.000 0.887 105 S CB 1.738 65.009 63.200 0.118 0.000 1.095 105 S HN 0.728 nan 8.310 nan 0.000 0.476 106 L N 2.591 123.842 121.223 0.046 0.000 2.628 106 L HA 0.322 5.008 4.340 0.575 0.000 0.229 106 L C 0.538 177.409 176.870 0.003 0.000 1.137 106 L CA -0.089 54.751 54.840 -0.000 0.000 0.909 106 L CB -0.259 41.807 42.059 0.012 0.000 1.137 106 L HN 0.690 nan 8.230 nan 0.000 0.470 107 S N -1.679 114.035 115.700 0.022 0.000 2.671 107 S HA 0.835 5.650 4.470 0.575 0.000 0.277 107 S C 0.022 174.634 174.600 0.020 0.000 1.165 107 S CA -0.137 58.072 58.200 0.015 0.000 0.822 107 S CB 2.208 65.417 63.200 0.015 0.000 1.150 107 S HN 0.296 nan 8.310 nan 0.000 0.479 108 G N 1.401 110.205 108.800 0.006 0.000 2.698 108 G HA2 -0.194 4.111 3.960 0.575 0.000 0.233 108 G HA3 -0.194 4.111 3.960 0.575 0.000 0.233 108 G C 0.156 175.055 174.900 -0.001 0.000 1.352 108 G CA 0.614 45.709 45.100 -0.009 0.000 0.879 108 G HN 0.939 nan 8.290 nan 0.000 0.567 109 E N -0.513 119.653 120.200 -0.056 0.000 2.110 109 E HA -0.030 4.665 4.350 0.575 0.000 0.193 109 E C 1.782 178.465 176.600 0.138 0.000 0.988 109 E CA 1.831 58.212 56.400 -0.032 0.000 0.804 109 E CB -0.146 29.460 29.700 -0.157 0.000 0.745 109 E HN 0.718 nan 8.360 nan 0.000 0.458 110 H N -0.392 118.758 119.070 0.134 0.000 2.568 110 H HA 0.270 5.171 4.556 0.574 0.000 0.302 110 H C 0.077 175.553 175.328 0.247 0.000 1.065 110 H CA -0.659 55.537 56.048 0.246 0.000 1.140 110 H CB 0.412 30.251 29.762 0.128 0.000 1.474 110 H HN -0.063 nan 8.280 nan 0.000 0.545 111 S N 1.232 117.057 115.700 0.209 0.000 2.579 111 S HA 0.052 4.867 4.470 0.575 0.000 0.275 111 S C 1.285 175.844 174.600 -0.068 0.000 1.345 111 S CA -0.463 57.772 58.200 0.059 0.000 1.031 111 S CB 0.406 63.606 63.200 -0.001 0.000 0.892 111 S HN 0.576 nan 8.310 nan 0.000 0.529 112 I N 1.716 122.204 120.570 -0.138 0.000 4.154 112 I HA 0.432 4.947 4.170 0.575 0.000 0.334 112 I C -0.369 175.572 176.117 -0.293 0.000 1.371 112 I CA -0.586 60.547 61.300 -0.280 0.000 1.110 112 I CB 0.167 38.035 38.000 -0.219 0.000 1.085 112 I HN 0.331 nan 8.210 nan 0.000 0.398 113 I N 3.924 124.360 120.570 -0.223 0.000 2.668 113 I HA 0.167 4.682 4.170 0.575 0.000 0.285 113 I C 1.508 177.524 176.117 -0.168 0.000 1.168 113 I CA 1.225 62.408 61.300 -0.195 0.000 1.424 113 I CB -0.396 37.527 38.000 -0.129 0.000 1.377 113 I HN 0.623 nan 8.210 nan 0.000 0.560 114 G N 6.080 114.788 108.800 -0.153 0.000 2.157 114 G HA2 -0.234 4.071 3.960 0.575 0.000 0.248 114 G HA3 -0.234 4.071 3.960 0.575 0.000 0.248 114 G C 0.609 175.438 174.900 -0.119 0.000 0.979 114 G CA -0.185 44.849 45.100 -0.111 0.000 0.650 114 G HN 0.588 nan 8.290 nan 0.000 0.529 115 R N -0.698 119.693 120.500 -0.181 0.000 2.748 115 R HA 0.752 5.437 4.340 0.575 0.000 0.220 115 R C -0.570 175.661 176.300 -0.115 0.000 1.404 115 R CA -0.273 55.716 56.100 -0.185 0.000 1.039 115 R CB 0.465 30.554 30.300 -0.351 0.000 1.904 115 R HN 0.122 nan 8.270 nan 0.000 0.529 116 T N 1.468 115.981 114.554 -0.069 0.000 2.841 116 T HA 0.334 5.029 4.350 0.575 0.000 0.285 116 T C -0.520 174.189 174.700 0.015 0.000 0.991 116 T CA -0.657 61.434 62.100 -0.015 0.000 0.966 116 T CB 1.339 70.218 68.868 0.019 0.000 0.962 116 T HN 0.141 nan 8.240 nan 0.000 0.438 117 M N 3.700 123.300 119.600 0.000 0.000 2.180 117 M HA 0.460 5.285 4.480 0.575 0.000 0.358 117 M C -0.186 176.109 176.300 -0.009 0.000 1.233 117 M CA -0.805 54.484 55.300 -0.019 0.000 1.114 117 M CB 0.924 33.535 32.600 0.019 0.000 1.594 117 M HN 0.521 nan 8.290 nan 0.000 0.467 118 V N 5.201 125.116 119.914 0.001 0.000 2.735 118 V HA 0.732 5.197 4.120 0.575 0.000 0.310 118 V C -1.523 174.559 176.094 -0.021 0.000 1.061 118 V CA -0.756 61.494 62.300 -0.084 0.000 0.913 118 V CB 2.278 33.900 31.823 -0.335 0.000 1.005 118 V HN 0.612 nan 8.190 nan 0.000 0.428 119 V N 6.676 126.588 119.914 -0.003 0.000 2.427 119 V HA 0.632 5.098 4.120 0.575 0.000 0.286 119 V C -0.204 175.855 176.094 -0.058 0.000 1.034 119 V CA -0.205 62.164 62.300 0.114 0.000 0.893 119 V CB 1.219 33.113 31.823 0.119 0.000 0.982 119 V HN 1.072 nan 8.190 nan 0.000 0.452 120 H N 3.786 122.982 119.070 0.210 0.000 2.615 120 H HA 0.306 5.207 4.556 0.575 0.000 0.346 120 H C 0.627 176.115 175.328 0.267 0.000 1.200 120 H CA -0.077 56.105 56.048 0.223 0.000 1.264 120 H CB 1.903 31.834 29.762 0.281 0.000 1.699 120 H HN 0.815 nan 8.280 nan 0.000 0.567 121 E N 1.063 121.476 120.200 0.356 0.000 2.106 121 E HA -0.077 4.618 4.350 0.575 0.000 0.192 121 E C -0.385 176.375 176.600 0.266 0.000 0.984 121 E CA 1.069 57.641 56.400 0.288 0.000 0.806 121 E CB 0.406 30.216 29.700 0.184 0.000 0.750 121 E HN 0.426 nan 8.360 nan 0.000 0.458 122 K N -0.003 120.515 120.400 0.197 0.000 2.349 122 K HA 0.224 4.889 4.320 0.575 0.000 0.243 122 K C -0.716 175.906 176.600 0.036 0.000 1.058 122 K CA -0.841 55.477 56.287 0.052 0.000 0.871 122 K CB 1.302 33.831 32.500 0.048 0.000 1.337 122 K HN -0.090 nan 8.250 nan 0.000 0.469 123 Q N 1.584 121.369 119.800 -0.025 0.000 2.337 123 Q HA -0.033 4.652 4.340 0.575 0.000 0.270 123 Q C -0.899 175.139 176.000 0.062 0.000 1.002 123 Q CA 0.017 55.822 55.803 0.003 0.000 0.888 123 Q CB 0.720 29.445 28.738 -0.022 0.000 1.222 123 Q HN 0.367 nan 8.270 nan 0.000 0.400 124 D N 2.899 123.366 120.400 0.112 0.000 2.325 124 D HA -0.017 4.969 4.640 0.575 0.000 0.251 124 D C 0.023 176.409 176.300 0.142 0.000 1.196 124 D CA -0.365 53.736 54.000 0.169 0.000 0.866 124 D CB 0.957 41.944 40.800 0.311 0.000 1.101 124 D HN 0.642 nan 8.370 nan 0.000 0.476 125 D N 3.904 124.372 120.400 0.113 0.000 2.378 125 D HA -0.105 4.880 4.640 0.575 0.000 0.227 125 D C 1.192 177.563 176.300 0.118 0.000 1.012 125 D CA 0.033 54.087 54.000 0.090 0.000 0.905 125 D CB -0.476 40.356 40.800 0.054 0.000 0.895 125 D HN 0.574 nan 8.370 nan 0.000 0.532 126 L N -1.685 119.662 121.223 0.206 0.000 4.291 126 L HA -0.208 4.478 4.340 0.575 0.000 0.413 126 L C 1.231 178.161 176.870 0.099 0.000 1.162 126 L CA 0.167 55.090 54.840 0.138 0.000 0.961 126 L CB -2.161 39.930 42.059 0.054 0.000 2.095 126 L HN 0.435 nan 8.230 nan 0.000 0.838 127 G N -0.303 108.641 108.800 0.241 0.000 2.137 127 G HA2 -0.293 4.013 3.960 0.575 0.000 0.237 127 G HA3 -0.293 4.013 3.960 0.575 0.000 0.237 127 G C 0.546 175.483 174.900 0.061 0.000 1.002 127 G CA 0.567 45.766 45.100 0.164 0.000 0.702 127 G HN 0.534 nan 8.290 nan 0.000 0.515 128 K N -0.179 120.253 120.400 0.054 0.000 2.438 128 K HA 0.322 4.988 4.320 0.575 0.000 0.205 128 K C 2.131 178.745 176.600 0.023 0.000 1.033 128 K CA 0.246 56.550 56.287 0.027 0.000 1.089 128 K CB 0.922 33.435 32.500 0.021 0.000 0.857 128 K HN 0.259 nan 8.250 nan 0.000 0.522 129 G N 1.045 109.861 108.800 0.027 0.000 2.448 129 G HA2 -0.009 4.296 3.960 0.575 0.000 0.218 129 G HA3 -0.009 4.296 3.960 0.575 0.000 0.218 129 G C 1.111 176.016 174.900 0.009 0.000 1.135 129 G CA 0.953 46.063 45.100 0.016 0.000 0.784 129 G HN 0.421 nan 8.290 nan 0.000 0.543 130 G N 0.624 109.428 108.800 0.008 0.000 2.420 130 G HA2 -0.339 3.966 3.960 0.575 0.000 0.221 130 G HA3 -0.339 3.966 3.960 0.575 0.000 0.221 130 G C 0.815 175.715 174.900 0.001 0.000 1.117 130 G CA 0.612 45.714 45.100 0.003 0.000 0.657 130 G HN 0.970 nan 8.290 nan 0.000 0.512 131 N N 1.274 119.973 118.700 -0.001 0.000 2.294 131 N HA 0.239 5.324 4.740 0.575 0.000 0.275 131 N C 0.991 176.497 175.510 -0.006 0.000 1.291 131 N CA 0.781 53.829 53.050 -0.004 0.000 0.933 131 N CB 0.254 38.737 38.487 -0.006 0.000 1.096 131 N HN 0.441 nan 8.380 nan 0.000 0.525 132 E N -1.241 118.953 120.200 -0.010 0.000 2.307 132 E HA -0.030 4.665 4.350 0.575 0.000 0.195 132 E C 1.026 177.613 176.600 -0.022 0.000 0.975 132 E CA -0.043 56.350 56.400 -0.012 0.000 0.878 132 E CB 0.211 29.905 29.700 -0.010 0.000 0.845 132 E HN 0.445 nan 8.360 nan 0.000 0.488 133 E N 0.673 120.855 120.200 -0.030 0.000 2.097 133 E HA -0.191 4.505 4.350 0.575 0.000 0.196 133 E C 1.972 178.526 176.600 -0.077 0.000 1.000 133 E CA 0.832 57.200 56.400 -0.054 0.000 0.804 133 E CB -0.445 29.225 29.700 -0.048 0.000 0.740 133 E HN 0.075 nan 8.360 nan 0.000 0.454 134 S N 0.241 115.912 115.700 -0.049 0.000 2.380 134 S HA -0.197 4.618 4.470 0.575 0.000 0.229 134 S C 2.024 176.619 174.600 -0.009 0.000 1.043 134 S CA 2.447 60.627 58.200 -0.034 0.000 1.038 134 S CB -0.438 62.766 63.200 0.006 0.000 0.872 134 S HN 0.505 nan 8.310 nan 0.000 0.456 135 T N -2.110 112.445 114.554 0.003 0.000 3.163 135 T HA 0.180 4.875 4.350 0.575 0.000 0.260 135 T C 1.342 176.074 174.700 0.054 0.000 1.156 135 T CA 0.791 62.910 62.100 0.031 0.000 1.072 135 T CB -0.058 68.817 68.868 0.012 0.000 0.937 135 T HN 0.445 nan 8.240 nan 0.000 0.528 136 K N 0.595 120.987 120.400 -0.014 0.000 2.354 136 K HA 0.157 4.822 4.320 0.575 0.000 0.210 136 K C 2.303 178.771 176.600 -0.219 0.000 1.184 136 K CA 0.897 57.169 56.287 -0.025 0.000 0.880 136 K CB 0.456 32.907 32.500 -0.082 0.000 1.328 136 K HN 0.365 nan 8.250 nan 0.000 0.466 137 T N -3.157 111.167 114.554 -0.383 0.000 2.975 137 T HA 0.231 4.926 4.350 0.575 0.000 0.257 137 T C 1.292 175.613 174.700 -0.633 0.000 1.003 137 T CA 0.437 62.226 62.100 -0.518 0.000 0.932 137 T CB 0.987 69.666 68.868 -0.315 0.000 1.087 137 T HN 0.321 nan 8.240 nan 0.000 0.512 138 G N 2.638 111.029 108.800 -0.681 0.000 2.153 138 G HA2 -0.332 3.973 3.960 0.575 0.000 0.252 138 G HA3 -0.332 3.973 3.960 0.575 0.000 0.252 138 G C 0.409 175.226 174.900 -0.137 0.000 0.994 138 G CA 0.142 45.000 45.100 -0.403 0.000 0.698 138 G HN 0.639 nan 8.290 nan 0.000 0.521 139 N N -2.282 116.337 118.700 -0.135 0.000 2.714 139 N HA -0.274 4.811 4.740 0.575 0.000 0.250 139 N C 1.452 176.948 175.510 -0.023 0.000 1.117 139 N CA 1.491 54.507 53.050 -0.057 0.000 0.719 139 N CB -1.353 37.118 38.487 -0.026 0.000 1.081 139 N HN 1.544 nan 8.380 nan 0.000 0.557 140 A N -0.094 122.697 122.820 -0.048 0.000 2.167 140 A HA 0.422 5.088 4.320 0.575 0.000 0.214 140 A C 1.545 179.182 177.584 0.088 0.000 1.151 140 A CA 1.849 53.895 52.037 0.014 0.000 0.735 140 A CB -0.130 18.849 19.000 -0.035 0.000 0.802 140 A HN 1.231 nan 8.150 nan 0.000 0.467 141 G N -0.683 108.161 108.800 0.073 0.000 2.568 141 G HA2 -0.015 4.291 3.960 0.575 0.000 0.222 141 G HA3 -0.015 4.291 3.960 0.575 0.000 0.222 141 G C 0.339 175.379 174.900 0.233 0.000 1.321 141 G CA 0.254 45.433 45.100 0.130 0.000 0.893 141 G HN 1.694 nan 8.290 nan 0.000 0.569 142 S N -0.372 115.447 115.700 0.197 0.000 2.617 142 S HA 0.591 5.407 4.470 0.575 0.000 0.259 142 S C 0.476 175.203 174.600 0.211 0.000 1.301 142 S CA 0.389 58.697 58.200 0.180 0.000 0.984 142 S CB 0.827 64.088 63.200 0.101 0.000 0.954 142 S HN 0.861 nan 8.310 nan 0.000 0.572 143 R N 1.181 121.727 120.500 0.076 0.000 2.198 143 R HA 0.382 5.067 4.340 0.575 0.000 0.339 143 R C 0.435 176.698 176.300 -0.061 0.000 1.020 143 R CA -0.372 55.671 56.100 -0.094 0.000 0.864 143 R CB 0.498 30.699 30.300 -0.165 0.000 1.105 143 R HN 0.617 nan 8.270 nan 0.000 0.463 144 L N 1.297 122.483 121.223 -0.061 0.000 2.162 144 L HA 0.219 4.905 4.340 0.575 0.000 0.205 144 L C 0.811 177.651 176.870 -0.050 0.000 1.086 144 L CA 0.583 55.402 54.840 -0.034 0.000 0.778 144 L CB 0.055 42.097 42.059 -0.027 0.000 0.928 144 L HN 0.658 nan 8.230 nan 0.000 0.446 145 A N -0.951 121.827 122.820 -0.070 0.000 2.605 145 A HA 0.594 5.259 4.320 0.575 0.000 0.294 145 A C -1.200 176.347 177.584 -0.061 0.000 1.062 145 A CA -0.600 51.405 52.037 -0.053 0.000 0.682 145 A CB 1.221 20.199 19.000 -0.037 0.000 1.278 145 A HN 0.231 nan 8.150 nan 0.000 0.410 146 C N -0.621 118.652 119.300 -0.046 0.000 3.288 146 C HA 1.063 5.869 4.460 0.575 0.000 0.318 146 C C 0.122 175.103 174.990 -0.016 0.000 1.356 146 C CA 0.014 59.007 59.018 -0.041 0.000 1.359 146 C CB 1.232 28.924 27.740 -0.080 0.000 1.688 146 C HN 2.400 nan 8.230 nan 0.000 0.467 147 G N 0.062 108.860 108.800 -0.004 0.000 2.698 147 G HA2 0.635 4.940 3.960 0.575 0.000 0.293 147 G HA3 0.635 4.940 3.960 0.575 0.000 0.293 147 G C -1.648 173.249 174.900 -0.004 0.000 1.437 147 G CA -0.534 44.566 45.100 0.001 0.000 0.852 147 G HN 1.230 nan 8.290 nan 0.000 0.499 148 V N 1.280 121.186 119.914 -0.013 0.000 2.546 148 V HA 0.301 4.767 4.120 0.575 0.000 0.284 148 V C 0.524 176.589 176.094 -0.049 0.000 1.050 148 V CA -0.399 61.882 62.300 -0.032 0.000 0.981 148 V CB 1.327 33.133 31.823 -0.028 0.000 0.990 148 V HN 0.545 nan 8.190 nan 0.000 0.474 149 I N 4.499 125.009 120.570 -0.100 0.000 2.421 149 I HA 0.396 4.912 4.170 0.575 0.000 0.291 149 I C 0.977 177.006 176.117 -0.148 0.000 1.089 149 I CA 0.602 61.798 61.300 -0.173 0.000 1.354 149 I CB 0.464 38.250 38.000 -0.357 0.000 1.413 149 I HN 0.749 nan 8.210 nan 0.000 0.513 150 G N 6.571 115.311 108.800 -0.101 0.000 2.473 150 G HA2 0.664 4.970 3.960 0.575 0.000 0.321 150 G HA3 0.664 4.970 3.960 0.575 0.000 0.321 150 G C -0.382 174.481 174.900 -0.062 0.000 1.200 150 G CA -0.864 44.193 45.100 -0.071 0.000 0.963 150 G HN 0.468 nan 8.290 nan 0.000 0.483 151 I N 1.032 121.574 120.570 -0.046 0.000 2.683 151 I HA 0.309 4.824 4.170 0.575 0.000 0.286 151 I C 0.897 177.011 176.117 -0.005 0.000 1.175 151 I CA 0.236 61.521 61.300 -0.025 0.000 1.429 151 I CB 0.890 38.879 38.000 -0.019 0.000 1.371 151 I HN 0.504 nan 8.210 nan 0.000 0.569 152 A N 6.338 129.165 122.820 0.012 0.000 2.386 152 A HA 0.641 5.306 4.320 0.575 0.000 0.308 152 A C -0.506 177.098 177.584 0.033 0.000 1.128 152 A CA -0.710 51.342 52.037 0.024 0.000 0.789 152 A CB 1.485 20.507 19.000 0.036 0.000 1.325 152 A HN 0.747 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.685 4.340 0.575 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481