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 1t13_1_E DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.693 174.700 -0.011 0.000 1.109 11 T CA 0.000 62.184 62.100 0.139 0.000 1.349 11 T CB 0.000 68.949 68.868 0.136 0.000 0.612 12 S N 2.433 118.141 115.700 0.014 0.000 2.733 12 S HA 0.901 5.371 4.470 -0.000 0.000 0.307 12 S C -0.499 174.096 174.600 -0.008 0.000 1.127 12 S CA -0.759 57.367 58.200 -0.124 0.000 1.097 12 S CB 0.073 63.242 63.200 -0.052 0.000 1.003 12 S HN 0.881 nan 8.310 nan 0.000 0.477 13 F N -0.248 119.721 119.950 0.031 0.000 2.869 13 F HA 0.779 5.305 4.527 -0.000 0.000 0.325 13 F C -1.081 174.766 175.800 0.079 0.000 1.184 13 F CA -1.595 56.431 58.000 0.044 0.000 0.951 13 F CB 0.890 39.922 39.000 0.053 0.000 1.421 13 F HN 0.073 nan 8.300 nan 0.000 0.501 14 K N 1.207 121.890 120.400 0.471 0.000 2.221 14 K HA 0.730 5.050 4.320 -0.000 0.000 0.258 14 K C -1.349 175.644 176.600 0.654 0.000 0.944 14 K CA -0.506 56.041 56.287 0.433 0.000 0.823 14 K CB 2.432 35.082 32.500 0.250 0.000 1.113 14 K HN 0.567 nan 8.250 nan 0.000 0.431 15 I N 1.837 122.776 120.570 0.616 0.000 2.474 15 I HA 0.371 4.541 4.170 -0.000 0.000 0.294 15 I C -0.497 175.874 176.117 0.424 0.000 1.005 15 I CA -0.994 60.635 61.300 0.548 0.000 1.113 15 I CB 2.048 40.401 38.000 0.588 0.000 1.289 15 I HN 0.639 nan 8.210 nan 0.000 0.436 16 A N 6.191 129.061 122.820 0.082 0.000 2.260 16 A HA 0.498 4.818 4.320 -0.000 0.000 0.308 16 A C -1.032 176.633 177.584 0.136 0.000 1.254 16 A CA -0.175 51.793 52.037 -0.114 0.000 0.874 16 A CB 0.122 18.601 19.000 -0.868 0.000 1.153 16 A HN 0.562 nan 8.150 nan 0.000 0.527 17 F N 4.269 124.316 119.950 0.161 0.000 2.308 17 F HA 0.508 5.035 4.527 -0.000 0.000 0.370 17 F C -0.275 175.613 175.800 0.146 0.000 1.100 17 F CA -0.831 57.205 58.000 0.060 0.000 1.108 17 F CB 0.675 39.708 39.000 0.054 0.000 1.293 17 F HN 0.457 nan 8.300 nan 0.000 0.478 18 I N 6.753 127.203 120.570 -0.201 0.000 2.287 18 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 18 I C -0.440 175.557 176.117 -0.199 0.000 1.069 18 I CA -0.463 60.807 61.300 -0.049 0.000 1.237 18 I CB 0.643 38.614 38.000 -0.048 0.000 1.418 18 I HN 0.523 nan 8.210 nan 0.000 0.481 19 Q N 5.962 125.755 119.800 -0.012 0.000 2.290 19 Q HA 0.748 5.088 4.340 -0.000 0.000 0.259 19 Q C -0.692 175.352 176.000 0.074 0.000 0.941 19 Q CA -0.862 54.957 55.803 0.026 0.000 0.912 19 Q CB 2.250 31.122 28.738 0.224 0.000 1.244 19 Q HN 0.648 nan 8.270 nan 0.000 0.441 20 A N 3.025 125.894 122.820 0.081 0.000 2.366 20 A HA 0.263 4.583 4.320 -0.000 0.000 0.249 20 A C 0.557 178.256 177.584 0.192 0.000 1.084 20 A CA -0.599 51.513 52.037 0.125 0.000 0.794 20 A CB 0.456 19.534 19.000 0.130 0.000 1.034 20 A HN 0.828 nan 8.150 nan 0.000 0.491 21 R N -0.217 120.418 120.500 0.225 0.000 2.312 21 R HA 0.020 4.360 4.340 -0.000 0.000 0.205 21 R C -0.853 175.575 176.300 0.213 0.000 0.904 21 R CA -0.131 56.083 56.100 0.191 0.000 1.052 21 R CB -0.128 30.241 30.300 0.115 0.000 1.014 21 R HN 0.747 nan 8.270 nan 0.000 0.503 22 W N 2.347 123.664 121.300 0.029 0.000 2.216 22 W HA 0.090 4.750 4.660 -0.000 0.000 0.326 22 W C 0.925 177.460 176.519 0.026 0.000 1.319 22 W CA 0.586 57.892 57.345 -0.064 0.000 1.213 22 W CB 0.167 29.602 29.460 -0.041 0.000 1.171 22 W HN 0.306 nan 8.180 nan 0.000 0.557 23 H N 0.790 120.024 119.070 0.274 0.000 2.820 23 H HA -0.260 4.296 4.556 -0.000 0.000 0.295 23 H C 1.532 176.943 175.328 0.137 0.000 1.187 23 H CA 0.822 57.004 56.048 0.222 0.000 1.144 23 H CB -1.667 28.300 29.762 0.340 0.000 1.354 23 H HN 0.617 nan 8.280 nan 0.000 0.395 24 A N 1.180 124.110 122.820 0.182 0.000 1.929 24 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 24 A C 2.312 179.968 177.584 0.120 0.000 1.211 24 A CA 2.454 54.578 52.037 0.145 0.000 0.657 24 A CB -0.333 18.730 19.000 0.105 0.000 0.827 24 A HN 0.682 nan 8.150 nan 0.000 0.462 25 D N 0.136 120.621 120.400 0.141 0.000 2.158 25 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 25 D C 1.815 178.145 176.300 0.050 0.000 0.995 25 D CA 1.654 55.755 54.000 0.169 0.000 0.846 25 D CB -0.583 40.408 40.800 0.318 0.000 0.941 25 D HN 0.467 nan 8.370 nan 0.000 0.456 26 I N 0.934 121.443 120.570 -0.100 0.000 2.206 26 I HA -0.165 4.005 4.170 -0.000 0.000 0.239 26 I C 2.846 178.716 176.117 -0.411 0.000 1.078 26 I CA 0.465 61.471 61.300 -0.489 0.000 1.367 26 I CB -1.036 36.421 38.000 -0.904 0.000 1.078 26 I HN -0.045 nan 8.210 nan 0.000 0.413 27 V N 1.597 121.423 119.914 -0.147 0.000 2.324 27 V HA -0.304 3.815 4.120 -0.000 0.000 0.250 27 V C 2.201 178.444 176.094 0.248 0.000 1.060 27 V CA 2.071 64.517 62.300 0.242 0.000 1.042 27 V CB -0.939 31.052 31.823 0.281 0.000 0.650 27 V HN 0.338 nan 8.190 nan 0.000 0.450 28 D N -0.346 120.133 120.400 0.131 0.000 2.158 28 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 28 D C 2.210 178.537 176.300 0.044 0.000 0.995 28 D CA 1.235 55.294 54.000 0.099 0.000 0.846 28 D CB -0.237 40.603 40.800 0.067 0.000 0.941 28 D HN 0.409 nan 8.370 nan 0.000 0.456 29 E N 0.367 120.549 120.200 -0.029 0.000 2.110 29 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 29 E C 1.957 178.574 176.600 0.027 0.000 0.988 29 E CA 1.080 57.420 56.400 -0.100 0.000 0.804 29 E CB -0.385 29.114 29.700 -0.334 0.000 0.745 29 E HN 0.255 nan 8.360 nan 0.000 0.458 30 A N 0.513 123.439 122.820 0.177 0.000 1.898 30 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 30 A C 2.195 179.841 177.584 0.104 0.000 1.181 30 A CA 1.662 53.792 52.037 0.155 0.000 0.620 30 A CB -0.432 18.674 19.000 0.178 0.000 0.819 30 A HN 0.202 nan 8.150 nan 0.000 0.442 31 R N 0.134 120.668 120.500 0.057 0.000 2.075 31 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 31 R C 2.075 178.240 176.300 -0.226 0.000 1.140 31 R CA 1.838 57.698 56.100 -0.400 0.000 0.928 31 R CB -0.376 29.760 30.300 -0.275 0.000 0.834 31 R HN 0.435 nan 8.270 nan 0.000 0.429 32 K N 0.241 120.579 120.400 -0.103 0.000 2.059 32 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 32 K C 2.313 178.873 176.600 -0.067 0.000 1.050 32 K CA 1.919 58.161 56.287 -0.075 0.000 0.927 32 K CB -0.395 32.079 32.500 -0.043 0.000 0.714 32 K HN 0.199 nan 8.250 nan 0.000 0.447 33 S N 0.611 116.286 115.700 -0.042 0.000 2.355 33 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 33 S C 1.797 176.379 174.600 -0.030 0.000 1.031 33 S CA 0.941 59.119 58.200 -0.036 0.000 0.993 33 S CB -0.372 62.813 63.200 -0.026 0.000 0.859 33 S HN 0.336 nan 8.310 nan 0.000 0.453 34 F N 2.354 122.207 119.950 -0.161 0.000 2.065 34 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 34 F C 2.161 177.875 175.800 -0.144 0.000 1.112 34 F CA 2.010 59.921 58.000 -0.150 0.000 1.212 34 F CB -0.910 37.959 39.000 -0.218 0.000 0.975 34 F HN 0.082 nan 8.300 nan 0.000 0.476 35 V N 0.533 120.333 119.914 -0.189 0.000 2.295 35 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 35 V C 2.758 178.728 176.094 -0.207 0.000 1.049 35 V CA 1.914 64.073 62.300 -0.236 0.000 1.024 35 V CB -1.631 30.109 31.823 -0.139 0.000 0.648 35 V HN 0.527 nan 8.190 nan 0.000 0.447 36 A N -0.820 121.915 122.820 -0.143 0.000 1.940 36 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 36 A C 2.241 179.755 177.584 -0.118 0.000 1.176 36 A CA 1.732 53.704 52.037 -0.108 0.000 0.631 36 A CB -0.425 18.530 19.000 -0.074 0.000 0.814 36 A HN 0.500 nan 8.150 nan 0.000 0.446 37 E N 0.050 120.162 120.200 -0.145 0.000 2.047 37 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 37 E C 2.112 178.636 176.600 -0.127 0.000 0.987 37 E CA 0.976 57.308 56.400 -0.112 0.000 0.799 37 E CB -0.418 29.205 29.700 -0.129 0.000 0.752 37 E HN 0.671 nan 8.360 nan 0.000 0.449 38 L N 0.348 121.418 121.223 -0.254 0.000 2.017 38 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 38 L C 2.581 179.347 176.870 -0.173 0.000 1.073 38 L CA 1.184 55.875 54.840 -0.247 0.000 0.745 38 L CB -0.644 41.177 42.059 -0.398 0.000 0.894 38 L HN 0.071 nan 8.230 nan 0.000 0.432 39 A N 0.308 123.030 122.820 -0.163 0.000 1.859 39 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 39 A C 2.546 180.076 177.584 -0.090 0.000 1.198 39 A CA 2.352 54.318 52.037 -0.118 0.000 0.629 39 A CB -1.009 17.931 19.000 -0.100 0.000 0.830 39 A HN 0.429 nan 8.150 nan 0.000 0.446 40 A N -0.797 121.978 122.820 -0.075 0.000 1.865 40 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 40 A C 2.077 179.632 177.584 -0.049 0.000 1.191 40 A CA 2.032 54.039 52.037 -0.051 0.000 0.623 40 A CB -0.442 18.538 19.000 -0.034 0.000 0.826 40 A HN 0.379 nan 8.150 nan 0.000 0.444 41 K N -0.448 119.923 120.400 -0.048 0.000 2.283 41 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 41 K C 1.488 178.047 176.600 -0.068 0.000 1.048 41 K CA 1.652 57.909 56.287 -0.050 0.000 0.948 41 K CB -0.501 31.976 32.500 -0.038 0.000 0.742 41 K HN 0.728 nan 8.250 nan 0.000 0.458 42 T N -3.658 110.842 114.554 -0.091 0.000 3.200 42 T HA 0.275 4.625 4.350 -0.000 0.000 0.284 42 T C 1.074 175.715 174.700 -0.098 0.000 1.009 42 T CA 0.347 62.383 62.100 -0.107 0.000 0.907 42 T CB 0.371 69.138 68.868 -0.168 0.000 1.120 42 T HN 0.231 nan 8.240 nan 0.000 0.534 43 G N 0.964 109.717 108.800 -0.077 0.000 2.309 43 G HA2 0.006 3.966 3.960 -0.000 0.000 0.286 43 G HA3 0.006 3.966 3.960 -0.000 0.000 0.286 43 G C 1.219 176.075 174.900 -0.073 0.000 1.002 43 G CA 0.714 45.774 45.100 -0.066 0.000 0.786 43 G HN 1.912 nan 8.290 nan 0.000 0.511 44 G N -2.213 106.530 108.800 -0.094 0.000 2.194 44 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 44 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 44 G C 1.495 176.325 174.900 -0.115 0.000 0.987 44 G CA 1.157 46.200 45.100 -0.095 0.000 0.635 44 G HN 1.445 nan 8.290 nan 0.000 0.520 45 S N -0.678 114.941 115.700 -0.135 0.000 2.374 45 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 45 S C 1.302 175.752 174.600 -0.251 0.000 1.037 45 S CA 1.339 59.440 58.200 -0.164 0.000 1.024 45 S CB -0.003 63.095 63.200 -0.170 0.000 0.861 45 S HN 0.717 nan 8.310 nan 0.000 0.456 46 V N 2.712 122.431 119.914 -0.326 0.000 2.432 46 V HA 0.195 4.315 4.120 -0.000 0.000 0.271 46 V C 0.111 176.094 176.094 -0.184 0.000 1.046 46 V CA -0.261 61.785 62.300 -0.423 0.000 0.945 46 V CB 0.976 32.474 31.823 -0.541 0.000 0.992 46 V HN 0.308 nan 8.190 nan 0.000 0.471 47 E N 3.564 123.714 120.200 -0.084 0.000 2.174 47 E HA 0.433 4.783 4.350 -0.000 0.000 0.282 47 E C -1.073 175.604 176.600 0.127 0.000 0.992 47 E CA -0.454 55.958 56.400 0.020 0.000 0.803 47 E CB 1.980 31.709 29.700 0.048 0.000 1.090 47 E HN 0.471 nan 8.360 nan 0.000 0.396 48 V N 4.122 124.108 119.914 0.121 0.000 2.313 48 V HA 0.137 4.257 4.120 -0.000 0.000 0.278 48 V C -0.161 176.042 176.094 0.183 0.000 1.017 48 V CA -0.616 61.818 62.300 0.224 0.000 0.823 48 V CB 0.986 32.935 31.823 0.210 0.000 1.010 48 V HN 0.650 nan 8.190 nan 0.000 0.443 49 E N 4.162 124.512 120.200 0.250 0.000 2.194 49 E HA 0.380 4.730 4.350 -0.000 0.000 0.284 49 E C -0.781 175.776 176.600 -0.071 0.000 1.035 49 E CA -0.699 55.743 56.400 0.071 0.000 0.836 49 E CB 1.526 31.348 29.700 0.204 0.000 1.070 49 E HN 0.419 nan 8.360 nan 0.000 0.401 50 I N 3.592 124.042 120.570 -0.201 0.000 2.395 50 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 50 I C -0.521 175.356 176.117 -0.400 0.000 1.023 50 I CA -0.091 61.156 61.300 -0.088 0.000 1.350 50 I CB 0.056 38.056 38.000 0.001 0.000 1.409 50 I HN 0.378 nan 8.210 nan 0.000 0.507 51 F N 4.122 124.170 119.950 0.164 0.000 2.496 51 F HA 0.359 4.886 4.527 -0.000 0.000 0.341 51 F C 0.223 176.092 175.800 0.116 0.000 1.134 51 F CA -1.044 57.049 58.000 0.155 0.000 0.968 51 F CB 0.960 40.078 39.000 0.198 0.000 1.205 51 F HN 0.358 nan 8.300 nan 0.000 0.436 52 D N 1.669 122.194 120.400 0.208 0.000 2.357 52 D HA 0.557 5.197 4.640 -0.000 0.000 0.242 52 D C -0.732 175.587 176.300 0.031 0.000 1.153 52 D CA 0.239 54.312 54.000 0.121 0.000 0.918 52 D CB 1.534 42.388 40.800 0.090 0.000 1.181 52 D HN 0.223 nan 8.370 nan 0.000 0.435 53 V N 1.975 121.889 119.914 0.000 0.000 3.000 53 V HA 0.158 4.278 4.120 -0.000 0.000 0.300 53 V C -1.864 174.245 176.094 0.026 0.000 1.251 53 V CA -1.381 60.867 62.300 -0.086 0.000 0.972 53 V CB 2.344 34.056 31.823 -0.185 0.000 1.065 53 V HN 0.382 nan 8.190 nan 0.000 0.431 54 P HA -0.034 nan 4.420 nan 0.000 0.209 54 P C 0.393 177.856 177.300 0.271 0.000 1.167 54 P CA 2.002 65.186 63.100 0.140 0.000 0.941 54 P CB 0.167 31.941 31.700 0.124 0.000 0.787 55 G N -4.170 104.742 108.800 0.186 0.000 2.708 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.289 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.289 55 G C 0.561 175.465 174.900 0.008 0.000 1.416 55 G CA 0.003 45.165 45.100 0.104 0.000 0.829 55 G HN 0.161 nan 8.290 nan 0.000 0.480 56 A N -0.671 122.117 122.820 -0.052 0.000 1.940 56 A HA -0.192 4.127 4.320 -0.000 0.000 0.221 56 A C 2.009 179.599 177.584 0.011 0.000 1.190 56 A CA 2.467 54.489 52.037 -0.025 0.000 0.647 56 A CB -0.906 18.069 19.000 -0.042 0.000 0.821 56 A HN 0.901 nan 8.150 nan 0.000 0.457 57 Y N 0.581 120.807 120.300 -0.123 0.000 2.384 57 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 57 Y C 1.893 177.754 175.900 -0.065 0.000 1.152 57 Y CA 1.990 60.034 58.100 -0.093 0.000 1.258 57 Y CB -0.123 38.277 38.460 -0.101 0.000 0.979 57 Y HN 0.417 nan 8.280 nan 0.000 0.549 58 E N -0.551 119.645 120.200 -0.007 0.000 2.435 58 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 58 E C 2.062 178.608 176.600 -0.091 0.000 1.029 58 E CA 0.433 56.794 56.400 -0.066 0.000 0.865 58 E CB -0.182 29.490 29.700 -0.045 0.000 0.833 58 E HN 0.513 nan 8.360 nan 0.000 0.510 59 I N 1.068 121.586 120.570 -0.086 0.000 2.202 59 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 59 I C -0.822 175.251 176.117 -0.074 0.000 1.091 59 I CA 0.945 62.202 61.300 -0.072 0.000 1.368 59 I CB -1.243 36.705 38.000 -0.088 0.000 1.058 59 I HN 0.102 nan 8.210 nan 0.000 0.410 60 P HA -0.230 nan 4.420 nan 0.000 0.213 60 P C 1.861 179.102 177.300 -0.098 0.000 1.176 60 P CA 1.351 64.377 63.100 -0.123 0.000 0.919 60 P CB -0.056 31.542 31.700 -0.170 0.000 0.791 61 L N -1.276 119.887 121.223 -0.100 0.000 1.990 61 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 61 L C 2.333 179.183 176.870 -0.035 0.000 1.072 61 L CA 2.107 56.907 54.840 -0.067 0.000 0.755 61 L CB -1.694 40.330 42.059 -0.057 0.000 0.889 61 L HN -0.004 nan 8.230 nan 0.000 0.432 62 H N -0.493 118.500 119.070 -0.128 0.000 2.319 62 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 62 H C 2.125 177.333 175.328 -0.199 0.000 1.097 62 H CA 2.013 57.971 56.048 -0.150 0.000 1.285 62 H CB -0.346 29.336 29.762 -0.133 0.000 1.368 62 H HN 0.515 nan 8.280 nan 0.000 0.495 63 A N 0.426 123.183 122.820 -0.106 0.000 1.902 63 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 63 A C 2.305 179.793 177.584 -0.160 0.000 1.181 63 A CA 1.819 53.752 52.037 -0.173 0.000 0.623 63 A CB -0.553 18.367 19.000 -0.132 0.000 0.818 63 A HN 0.481 nan 8.150 nan 0.000 0.443 64 K N -0.883 119.444 120.400 -0.121 0.000 1.991 64 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 64 K C 2.093 178.626 176.600 -0.112 0.000 1.049 64 K CA 2.035 58.262 56.287 -0.099 0.000 0.932 64 K CB -0.548 31.904 32.500 -0.081 0.000 0.717 64 K HN 0.388 nan 8.250 nan 0.000 0.441 65 T N 1.878 116.350 114.554 -0.137 0.000 2.653 65 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 65 T C 1.801 176.395 174.700 -0.176 0.000 1.035 65 T CA 1.798 63.808 62.100 -0.151 0.000 1.154 65 T CB -0.214 68.540 68.868 -0.189 0.000 0.862 65 T HN 0.182 nan 8.240 nan 0.000 0.441 66 L N 0.260 121.312 121.223 -0.285 0.000 2.093 66 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 66 L C 2.961 179.799 176.870 -0.053 0.000 1.085 66 L CA 1.022 55.695 54.840 -0.278 0.000 0.755 66 L CB -0.597 41.083 42.059 -0.632 0.000 0.904 66 L HN 0.250 nan 8.230 nan 0.000 0.435 67 A N 0.194 122.967 122.820 -0.079 0.000 1.845 67 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 67 A C 2.314 179.911 177.584 0.022 0.000 1.195 67 A CA 1.465 53.504 52.037 0.003 0.000 0.616 67 A CB -0.565 18.412 19.000 -0.039 0.000 0.832 67 A HN 0.293 nan 8.150 nan 0.000 0.443 68 R N -0.350 120.140 120.500 -0.016 0.000 2.211 68 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 68 R C 2.257 178.555 176.300 -0.003 0.000 1.144 68 R CA 1.686 57.778 56.100 -0.014 0.000 0.992 68 R CB -0.818 29.465 30.300 -0.029 0.000 0.869 68 R HN 0.824 nan 8.270 nan 0.000 0.462 69 T N -2.944 111.617 114.554 0.013 0.000 2.929 69 T HA -0.046 4.304 4.350 -0.000 0.000 0.271 69 T C 1.643 176.338 174.700 -0.008 0.000 1.085 69 T CA 1.201 63.307 62.100 0.009 0.000 1.125 69 T CB -0.097 68.794 68.868 0.038 0.000 0.874 69 T HN 0.447 nan 8.240 nan 0.000 0.494 70 G N 1.477 110.284 108.800 0.011 0.000 2.184 70 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.264 70 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.264 70 G C 0.913 175.773 174.900 -0.067 0.000 0.975 70 G CA 0.608 45.702 45.100 -0.010 0.000 0.642 70 G HN 0.634 nan 8.290 nan 0.000 0.536 71 R N -0.676 119.724 120.500 -0.167 0.000 2.241 71 R HA 0.078 4.418 4.340 -0.000 0.000 0.224 71 R C 0.058 175.965 176.300 -0.654 0.000 1.101 71 R CA 0.991 56.813 56.100 -0.463 0.000 0.995 71 R CB -0.099 29.776 30.300 -0.709 0.000 0.870 71 R HN 0.501 nan 8.270 nan 0.000 0.463 72 Y N -2.152 118.181 120.300 0.056 0.000 2.429 72 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 72 Y C 0.687 176.607 175.900 0.033 0.000 1.004 72 Y CA -0.723 57.428 58.100 0.085 0.000 1.075 72 Y CB 1.801 40.318 38.460 0.095 0.000 1.214 72 Y HN -0.163 nan 8.280 nan 0.000 0.455 73 A N 1.935 124.853 122.820 0.164 0.000 2.067 73 A HA 0.551 4.871 4.320 -0.000 0.000 0.217 73 A C 0.763 178.302 177.584 -0.075 0.000 1.156 73 A CA 1.148 53.139 52.037 -0.077 0.000 0.683 73 A CB -0.186 18.541 19.000 -0.456 0.000 0.808 73 A HN 0.841 nan 8.150 nan 0.000 0.455 74 A N -1.145 121.721 122.820 0.076 0.000 2.605 74 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 74 A C -1.164 176.488 177.584 0.114 0.000 1.062 74 A CA -0.456 51.620 52.037 0.065 0.000 0.682 74 A CB 0.622 19.653 19.000 0.051 0.000 1.278 74 A HN 0.197 nan 8.150 nan 0.000 0.410 75 I N 1.128 121.712 120.570 0.024 0.000 2.569 75 I HA 0.575 4.745 4.170 -0.000 0.000 0.296 75 I C -0.853 175.208 176.117 -0.094 0.000 1.028 75 I CA -1.145 60.123 61.300 -0.053 0.000 1.082 75 I CB 2.178 40.105 38.000 -0.121 0.000 1.264 75 I HN 0.363 nan 8.210 nan 0.000 0.429 76 V N 3.692 123.500 119.914 -0.177 0.000 2.448 76 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 76 V C 0.344 176.141 176.094 -0.495 0.000 1.025 76 V CA -0.580 61.508 62.300 -0.353 0.000 0.859 76 V CB 1.676 33.179 31.823 -0.533 0.000 0.988 76 V HN 0.905 nan 8.190 nan 0.000 0.431 77 G N 3.010 111.573 108.800 -0.394 0.000 2.335 77 G HA2 0.668 4.628 3.960 -0.000 0.000 0.314 77 G HA3 0.668 4.628 3.960 -0.000 0.000 0.314 77 G C -0.386 174.277 174.900 -0.395 0.000 1.129 77 G CA -0.212 44.681 45.100 -0.344 0.000 0.912 77 G HN 1.107 nan 8.290 nan 0.000 0.443 78 A N 1.440 123.995 122.820 -0.441 0.000 2.319 78 A HA 0.980 5.300 4.320 -0.000 0.000 0.310 78 A C -0.025 177.536 177.584 -0.039 0.000 1.152 78 A CA -0.064 51.796 52.037 -0.295 0.000 0.783 78 A CB 1.459 20.187 19.000 -0.454 0.000 1.184 78 A HN 2.104 nan 8.150 nan 0.000 0.474 79 A N 1.567 124.444 122.820 0.095 0.000 2.608 79 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 79 A C -1.650 176.196 177.584 0.435 0.000 1.066 79 A CA -0.386 51.790 52.037 0.231 0.000 0.676 79 A CB 0.657 19.725 19.000 0.114 0.000 1.277 79 A HN 1.354 nan 8.150 nan 0.000 0.413 80 F N 2.113 122.217 119.950 0.256 0.000 2.366 80 F HA 0.548 5.075 4.527 -0.000 0.000 0.366 80 F C -0.786 175.081 175.800 0.112 0.000 1.096 80 F CA -0.740 57.385 58.000 0.208 0.000 1.060 80 F CB 1.221 40.235 39.000 0.022 0.000 1.282 80 F HN 0.356 nan 8.300 nan 0.000 0.450 81 V N 8.034 127.960 119.914 0.020 0.000 2.318 81 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 81 V C 0.137 176.092 176.094 -0.232 0.000 1.030 81 V CA -0.434 61.814 62.300 -0.087 0.000 0.844 81 V CB 0.955 32.755 31.823 -0.039 0.000 1.015 81 V HN 0.624 nan 8.190 nan 0.000 0.460 82 I N 0.734 121.103 120.570 -0.336 0.000 2.957 82 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 82 I C -0.511 175.291 176.117 -0.524 0.000 1.063 82 I CA -0.784 60.195 61.300 -0.536 0.000 1.033 82 I CB 2.242 39.763 38.000 -0.798 0.000 1.230 82 I HN 0.347 nan 8.210 nan 0.000 0.447 83 D N 3.284 123.120 120.400 -0.939 0.000 2.365 83 D HA 0.255 4.895 4.640 -0.000 0.000 0.237 83 D C 0.807 176.920 176.300 -0.311 0.000 1.190 83 D CA -0.128 53.383 54.000 -0.814 0.000 0.867 83 D CB 1.521 41.751 40.800 -0.952 0.000 1.050 83 D HN 0.842 nan 8.370 nan 0.000 0.491 84 G N 2.105 110.842 108.800 -0.104 0.000 3.262 84 G HA2 0.266 4.226 3.960 -0.000 0.000 0.228 84 G HA3 0.266 4.226 3.960 -0.000 0.000 0.228 84 G C 1.191 176.088 174.900 -0.005 0.000 1.197 84 G CA 0.140 45.242 45.100 0.004 0.000 0.819 84 G HN 0.794 nan 8.290 nan 0.000 0.531 85 G N -0.200 108.574 108.800 -0.043 0.000 2.189 85 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 85 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 85 G C 1.138 176.001 174.900 -0.061 0.000 0.975 85 G CA 0.872 45.951 45.100 -0.035 0.000 0.644 85 G HN 0.476 nan 8.290 nan 0.000 0.537 86 I N -1.626 118.889 120.570 -0.091 0.000 3.341 86 I HA 0.292 4.462 4.170 -0.000 0.000 0.243 86 I C 1.277 177.199 176.117 -0.325 0.000 1.094 86 I CA 0.109 61.242 61.300 -0.279 0.000 1.507 86 I CB -0.008 37.729 38.000 -0.437 0.000 1.441 86 I HN 0.110 nan 8.210 nan 0.000 0.465 87 Y N 0.617 120.950 120.300 0.055 0.000 2.545 87 Y HA 0.467 5.016 4.550 -0.000 0.000 0.324 87 Y C 0.270 176.228 175.900 0.097 0.000 1.220 87 Y CA -0.921 57.220 58.100 0.068 0.000 1.290 87 Y CB 0.409 38.904 38.460 0.059 0.000 1.355 87 Y HN -0.139 nan 8.280 nan 0.000 0.516 88 R N 1.401 122.098 120.500 0.328 0.000 2.390 88 R HA 0.091 4.430 4.340 -0.000 0.000 0.291 88 R C 0.507 176.970 176.300 0.272 0.000 1.070 88 R CA -0.292 55.978 56.100 0.284 0.000 1.014 88 R CB 0.417 30.900 30.300 0.305 0.000 1.007 88 R HN 0.835 nan 8.270 nan 0.000 0.466 89 H N 2.245 121.310 119.070 -0.009 0.000 2.604 89 H HA -0.046 4.510 4.556 -0.000 0.000 0.273 89 H C 0.856 176.120 175.328 -0.107 0.000 0.971 89 H CA 0.719 56.729 56.048 -0.064 0.000 1.249 89 H CB -0.064 29.629 29.762 -0.115 0.000 1.449 89 H HN 0.709 nan 8.280 nan 0.000 0.512 90 D N 1.312 121.151 120.400 -0.935 0.000 2.172 90 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 90 D C 1.684 177.704 176.300 -0.466 0.000 0.999 90 D CA 0.896 54.420 54.000 -0.795 0.000 0.856 90 D CB -0.890 39.455 40.800 -0.758 0.000 0.934 90 D HN 0.341 nan 8.370 nan 0.000 0.453 91 F N 1.198 121.033 119.950 -0.192 0.000 2.026 91 F HA -0.207 4.319 4.527 -0.000 0.000 0.296 91 F C 2.983 178.722 175.800 -0.101 0.000 1.133 91 F CA 1.157 59.084 58.000 -0.122 0.000 1.188 91 F CB -0.727 38.209 39.000 -0.107 0.000 0.968 91 F HN -0.169 nan 8.300 nan 0.000 0.476 92 V N 0.185 120.144 119.914 0.075 0.000 2.287 92 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 92 V C 2.552 178.660 176.094 0.023 0.000 1.053 92 V CA 1.770 64.093 62.300 0.039 0.000 1.027 92 V CB -1.418 30.358 31.823 -0.079 0.000 0.646 92 V HN 0.431 nan 8.190 nan 0.000 0.447 93 A N -0.268 122.506 122.820 -0.075 0.000 1.884 93 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 93 A C 2.396 179.937 177.584 -0.071 0.000 1.197 93 A CA 3.025 55.002 52.037 -0.099 0.000 0.637 93 A CB -1.288 17.591 19.000 -0.201 0.000 0.827 93 A HN 0.508 nan 8.150 nan 0.000 0.450 94 T N 0.122 114.625 114.554 -0.084 0.000 2.622 94 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 94 T C 2.251 176.949 174.700 -0.005 0.000 1.047 94 T CA 2.222 64.290 62.100 -0.053 0.000 1.159 94 T CB -0.721 68.115 68.868 -0.053 0.000 0.863 94 T HN 0.716 nan 8.240 nan 0.000 0.422 95 A N 0.748 123.599 122.820 0.052 0.000 1.927 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 95 A C 2.582 180.170 177.584 0.007 0.000 1.185 95 A CA 2.065 54.148 52.037 0.078 0.000 0.639 95 A CB -1.137 18.011 19.000 0.247 0.000 0.820 95 A HN 0.391 nan 8.150 nan 0.000 0.451 96 V N 0.111 120.031 119.914 0.010 0.000 2.302 96 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 96 V C 2.409 178.471 176.094 -0.054 0.000 1.036 96 V CA 1.497 63.773 62.300 -0.040 0.000 1.020 96 V CB -0.605 31.204 31.823 -0.022 0.000 0.657 96 V HN 0.503 nan 8.190 nan 0.000 0.453 97 I N 0.988 121.531 120.570 -0.046 0.000 2.286 97 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 97 I C 2.164 178.251 176.117 -0.049 0.000 1.115 97 I CA 1.708 62.977 61.300 -0.052 0.000 1.392 97 I CB -1.674 36.296 38.000 -0.051 0.000 1.065 97 I HN 0.477 nan 8.210 nan 0.000 0.418 98 N N 0.449 119.124 118.700 -0.042 0.000 2.135 98 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 98 N C 2.053 177.533 175.510 -0.049 0.000 1.027 98 N CA 1.022 54.048 53.050 -0.039 0.000 0.849 98 N CB -0.351 38.120 38.487 -0.027 0.000 1.002 98 N HN 0.380 nan 8.380 nan 0.000 0.425 99 G N 2.007 110.770 108.800 -0.061 0.000 2.553 99 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 99 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 99 G C 1.478 176.330 174.900 -0.081 0.000 1.195 99 G CA 0.979 46.029 45.100 -0.084 0.000 0.779 99 G HN 0.168 nan 8.290 nan 0.000 0.577 100 M N -0.660 118.892 119.600 -0.081 0.000 2.080 100 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 100 M C 2.604 178.864 176.300 -0.066 0.000 1.068 100 M CA 1.892 57.144 55.300 -0.080 0.000 1.109 100 M CB -0.405 32.144 32.600 -0.086 0.000 1.342 100 M HN 0.355 nan 8.290 nan 0.000 0.405 101 M N 0.799 120.364 119.600 -0.057 0.000 2.065 101 M HA -0.239 4.240 4.480 -0.000 0.000 0.259 101 M C 2.147 178.420 176.300 -0.044 0.000 1.069 101 M CA 1.995 57.268 55.300 -0.046 0.000 1.110 101 M CB -0.775 31.802 32.600 -0.040 0.000 1.328 101 M HN 0.260 nan 8.290 nan 0.000 0.405 102 Q N -0.545 119.227 119.800 -0.046 0.000 1.985 102 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 102 Q C 1.884 177.856 176.000 -0.046 0.000 0.996 102 Q CA 3.063 58.840 55.803 -0.043 0.000 0.851 102 Q CB -0.442 28.268 28.738 -0.046 0.000 0.921 102 Q HN 0.458 nan 8.270 nan 0.000 0.418 103 V N 1.857 121.737 119.914 -0.056 0.000 2.220 103 V HA -0.405 3.715 4.120 -0.000 0.000 0.250 103 V C 2.613 178.676 176.094 -0.051 0.000 1.056 103 V CA 2.633 64.897 62.300 -0.059 0.000 1.016 103 V CB -1.292 30.487 31.823 -0.073 0.000 0.639 103 V HN 0.668 nan 8.190 nan 0.000 0.446 104 Q N -0.113 119.656 119.800 -0.051 0.000 2.197 104 Q HA -0.218 4.122 4.340 -0.000 0.000 0.207 104 Q C 2.129 178.108 176.000 -0.036 0.000 0.984 104 Q CA 2.175 57.952 55.803 -0.044 0.000 0.869 104 Q CB -0.525 28.186 28.738 -0.044 0.000 0.906 104 Q HN 0.605 nan 8.270 nan 0.000 0.426 105 L N 0.473 121.676 121.223 -0.034 0.000 2.141 105 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 105 L C 2.355 179.208 176.870 -0.027 0.000 1.094 105 L CA 1.395 56.218 54.840 -0.029 0.000 0.763 105 L CB -0.326 41.717 42.059 -0.027 0.000 0.908 105 L HN 0.370 nan 8.230 nan 0.000 0.437 106 E N -0.278 119.903 120.200 -0.031 0.000 2.021 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 106 E C 2.037 178.621 176.600 -0.027 0.000 0.980 106 E CA 1.722 58.105 56.400 -0.029 0.000 0.803 106 E CB -0.312 29.368 29.700 -0.032 0.000 0.766 106 E HN 0.474 nan 8.360 nan 0.000 0.449 107 T N -0.794 113.742 114.554 -0.031 0.000 3.051 107 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 107 T C 0.671 175.357 174.700 -0.024 0.000 1.127 107 T CA 0.688 62.771 62.100 -0.028 0.000 1.107 107 T CB -0.124 68.725 68.868 -0.032 0.000 0.898 107 T HN 0.091 nan 8.240 nan 0.000 0.517 108 E N -0.511 119.674 120.200 -0.025 0.000 2.971 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.278 108 E C -0.659 175.926 176.600 -0.025 0.000 1.009 108 E CA 0.561 56.947 56.400 -0.024 0.000 0.862 108 E CB -2.218 27.470 29.700 -0.021 0.000 1.436 108 E HN 0.559 nan 8.360 nan 0.000 0.434 109 V N 0.938 120.837 119.914 -0.025 0.000 2.384 109 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 109 V C -2.126 173.951 176.094 -0.028 0.000 1.020 109 V CA -1.782 60.505 62.300 -0.022 0.000 0.850 109 V CB 1.746 33.565 31.823 -0.007 0.000 0.987 109 V HN -0.121 nan 8.190 nan 0.000 0.436 110 P HA 0.013 nan 4.420 nan 0.000 0.258 110 P C -0.649 176.633 177.300 -0.029 0.000 1.172 110 P CA 0.445 63.528 63.100 -0.029 0.000 0.762 110 P CB 0.296 31.978 31.700 -0.030 0.000 0.764 111 V N 6.226 126.115 119.914 -0.041 0.000 2.350 111 V HA 0.205 4.325 4.120 -0.000 0.000 0.285 111 V C 0.186 176.242 176.094 -0.064 0.000 1.014 111 V CA -0.617 61.645 62.300 -0.063 0.000 0.831 111 V CB 1.186 32.963 31.823 -0.077 0.000 1.000 111 V HN 0.327 nan 8.190 nan 0.000 0.433 112 L N 3.666 124.847 121.223 -0.071 0.000 2.350 112 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 112 L C 0.632 177.428 176.870 -0.124 0.000 1.099 112 L CA 0.685 55.483 54.840 -0.071 0.000 0.808 112 L CB 1.717 43.752 42.059 -0.039 0.000 1.149 112 L HN 0.651 nan 8.230 nan 0.000 0.442 113 S N 1.889 117.526 115.700 -0.105 0.000 2.422 113 S HA 0.543 5.013 4.470 -0.000 0.000 0.308 113 S C -0.144 174.369 174.600 -0.144 0.000 1.097 113 S CA -0.548 57.577 58.200 -0.125 0.000 1.099 113 S CB 0.577 63.723 63.200 -0.090 0.000 0.976 113 S HN 0.337 nan 8.310 nan 0.000 0.471 114 V N 5.982 125.780 119.914 -0.193 0.000 2.838 114 V HA 0.258 4.378 4.120 -0.000 0.000 0.363 114 V C -0.452 175.533 176.094 -0.181 0.000 1.324 114 V CA -0.322 61.841 62.300 -0.228 0.000 1.220 114 V CB 0.895 32.561 31.823 -0.262 0.000 1.328 114 V HN 0.699 nan 8.190 nan 0.000 0.595 115 V N 3.233 123.082 119.914 -0.108 0.000 2.247 115 V HA 0.381 4.501 4.120 -0.000 0.000 0.262 115 V C -0.183 175.921 176.094 0.017 0.000 1.096 115 V CA -0.277 62.009 62.300 -0.024 0.000 0.895 115 V CB 1.018 32.814 31.823 -0.044 0.000 1.141 115 V HN 0.259 nan 8.190 nan 0.000 0.478 116 L N 3.923 125.212 121.223 0.110 0.000 2.334 116 L HA 0.619 4.959 4.340 -0.000 0.000 0.277 116 L C 0.597 177.593 176.870 0.210 0.000 1.075 116 L CA 0.380 55.325 54.840 0.175 0.000 0.804 116 L CB 1.613 43.807 42.059 0.225 0.000 1.174 116 L HN 0.458 nan 8.230 nan 0.000 0.438 117 T N 3.591 118.190 114.554 0.075 0.000 2.930 117 T HA 0.449 4.799 4.350 -0.000 0.000 0.313 117 T C -2.447 172.186 174.700 -0.111 0.000 1.019 117 T CA -0.889 61.179 62.100 -0.054 0.000 1.004 117 T CB 1.423 70.267 68.868 -0.040 0.000 0.987 117 T HN 0.391 nan 8.240 nan 0.000 0.456 118 P HA 0.315 nan 4.420 nan 0.000 0.282 118 P C 0.641 177.801 177.300 -0.234 0.000 1.249 118 P CA -0.453 62.542 63.100 -0.175 0.000 0.806 118 P CB 1.045 32.559 31.700 -0.310 0.000 0.984 119 H N 0.704 119.734 119.070 -0.067 0.000 2.422 119 H HA -0.048 4.508 4.556 -0.000 0.000 0.298 119 H C 0.735 175.705 175.328 -0.596 0.000 1.098 119 H CA 1.417 57.316 56.048 -0.247 0.000 1.315 119 H CB 0.184 29.886 29.762 -0.099 0.000 1.382 119 H HN 0.557 nan 8.280 nan 0.000 0.523 120 H N -1.397 117.662 119.070 -0.019 0.000 3.015 120 H HA 0.328 4.884 4.556 -0.000 0.000 0.282 120 H C 0.286 175.328 175.328 -0.477 0.000 1.508 120 H CA 0.035 55.969 56.048 -0.191 0.000 1.209 120 H CB 1.903 31.614 29.762 -0.086 0.000 1.869 120 H HN 0.242 nan 8.280 nan 0.000 0.591 121 S N -0.344 115.505 115.700 0.249 0.000 3.634 121 S HA -0.176 4.294 4.470 -0.000 0.000 0.749 121 S C 0.728 175.417 174.600 0.148 0.000 1.019 121 S CA 0.346 58.625 58.200 0.132 0.000 1.133 121 S CB -0.212 63.009 63.200 0.035 0.000 0.657 121 S HN 0.818 nan 8.310 nan 0.000 0.411 122 K N 1.365 121.809 120.400 0.074 0.000 2.020 122 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 122 K C 1.913 178.589 176.600 0.127 0.000 1.050 122 K CA 2.723 59.055 56.287 0.075 0.000 0.929 122 K CB -0.822 31.692 32.500 0.023 0.000 0.714 122 K HN 0.668 nan 8.250 nan 0.000 0.443 123 E N -0.674 119.559 120.200 0.055 0.000 2.033 123 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 123 E C 2.204 178.918 176.600 0.191 0.000 1.011 123 E CA 1.889 58.318 56.400 0.047 0.000 0.815 123 E CB -0.353 29.283 29.700 -0.107 0.000 0.755 123 E HN 0.394 nan 8.360 nan 0.000 0.451 124 H N -0.583 118.637 119.070 0.250 0.000 2.290 124 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 124 H C 2.267 177.911 175.328 0.527 0.000 1.087 124 H CA 1.695 57.983 56.048 0.400 0.000 1.291 124 H CB -0.589 29.387 29.762 0.357 0.000 1.369 124 H HN 0.305 nan 8.280 nan 0.000 0.492 125 H N 1.234 120.567 119.070 0.439 0.000 2.321 125 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 125 H C 1.270 176.761 175.328 0.272 0.000 1.087 125 H CA 1.645 57.894 56.048 0.336 0.000 1.319 125 H CB 0.026 29.918 29.762 0.216 0.000 1.379 125 H HN 0.263 nan 8.280 nan 0.000 0.501 126 D N -0.021 120.625 120.400 0.409 0.000 2.123 126 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 126 D C 2.129 178.536 176.300 0.179 0.000 0.992 126 D CA 0.829 54.982 54.000 0.255 0.000 0.833 126 D CB -0.797 40.100 40.800 0.161 0.000 0.954 126 D HN 0.314 nan 8.370 nan 0.000 0.455 127 F N 0.244 120.232 119.950 0.062 0.000 2.046 127 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 127 F C 2.010 177.680 175.800 -0.215 0.000 1.123 127 F CA 1.489 59.411 58.000 -0.130 0.000 1.199 127 F CB -0.450 38.377 39.000 -0.288 0.000 0.972 127 F HN -0.116 nan 8.300 nan 0.000 0.474 128 F N -0.798 119.261 119.950 0.182 0.000 2.259 128 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 128 F C 2.506 178.161 175.800 -0.241 0.000 1.088 128 F CA 1.538 59.511 58.000 -0.044 0.000 1.358 128 F CB -1.100 37.769 39.000 -0.219 0.000 1.040 128 F HN 0.144 nan 8.300 nan 0.000 0.505 129 H N 0.027 118.988 119.070 -0.182 0.000 2.387 129 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 129 H C 2.154 177.433 175.328 -0.082 0.000 1.099 129 H CA 1.607 57.538 56.048 -0.196 0.000 1.315 129 H CB 0.015 29.707 29.762 -0.116 0.000 1.380 129 H HN 0.155 nan 8.280 nan 0.000 0.513 130 A N -0.408 122.443 122.820 0.052 0.000 1.898 130 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 130 A C 2.292 179.835 177.584 -0.067 0.000 1.183 130 A CA 1.326 53.354 52.037 -0.015 0.000 0.622 130 A CB -0.930 18.023 19.000 -0.079 0.000 0.824 130 A HN 0.706 nan 8.150 nan 0.000 0.444 131 H N -2.156 116.726 119.070 -0.314 0.000 2.321 131 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 131 H C 1.773 177.114 175.328 0.022 0.000 1.087 131 H CA 1.522 57.426 56.048 -0.240 0.000 1.319 131 H CB -0.121 29.409 29.762 -0.385 0.000 1.379 131 H HN 0.441 nan 8.280 nan 0.000 0.501 132 F N 1.670 121.538 119.950 -0.137 0.000 2.225 132 F HA -0.218 4.309 4.527 -0.000 0.000 0.302 132 F C 2.610 178.314 175.800 -0.161 0.000 1.068 132 F CA 1.446 59.348 58.000 -0.163 0.000 1.327 132 F CB -0.369 38.524 39.000 -0.179 0.000 1.043 132 F HN 0.148 nan 8.300 nan 0.000 0.506 133 K N 0.101 120.504 120.400 0.005 0.000 2.057 133 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 133 K C 2.038 178.584 176.600 -0.090 0.000 1.049 133 K CA 1.493 57.753 56.287 -0.046 0.000 0.931 133 K CB -0.219 32.251 32.500 -0.050 0.000 0.714 133 K HN 0.107 nan 8.250 nan 0.000 0.440 134 V N 2.138 121.969 119.914 -0.140 0.000 2.295 134 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 134 V C 2.275 178.238 176.094 -0.218 0.000 1.049 134 V CA 1.727 63.919 62.300 -0.181 0.000 1.024 134 V CB -0.424 31.263 31.823 -0.226 0.000 0.648 134 V HN 0.318 nan 8.190 nan 0.000 0.447 135 K N 0.560 120.778 120.400 -0.303 0.000 2.063 135 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 135 K C 2.276 178.783 176.600 -0.155 0.000 1.048 135 K CA 1.623 57.740 56.287 -0.284 0.000 0.928 135 K CB -0.993 31.239 32.500 -0.447 0.000 0.713 135 K HN 0.553 nan 8.250 nan 0.000 0.442 136 G N 1.509 110.249 108.800 -0.100 0.000 2.459 136 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 136 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 136 G C 1.726 176.677 174.900 0.085 0.000 1.183 136 G CA 1.026 46.160 45.100 0.056 0.000 0.776 136 G HN 0.120 nan 8.290 nan 0.000 0.552 137 V N 0.928 120.805 119.914 -0.062 0.000 2.324 137 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 137 V C 2.728 178.656 176.094 -0.276 0.000 1.060 137 V CA 2.357 64.540 62.300 -0.196 0.000 1.042 137 V CB -0.550 31.129 31.823 -0.240 0.000 0.650 137 V HN 0.505 nan 8.190 nan 0.000 0.450 138 E N 0.306 120.407 120.200 -0.165 0.000 2.051 138 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 138 E C 2.371 178.988 176.600 0.028 0.000 0.991 138 E CA 1.337 57.675 56.400 -0.103 0.000 0.799 138 E CB -0.378 29.275 29.700 -0.080 0.000 0.748 138 E HN 0.601 nan 8.360 nan 0.000 0.449 139 A N 1.615 124.495 122.820 0.100 0.000 1.978 139 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 139 A C 2.372 180.266 177.584 0.517 0.000 1.170 139 A CA 1.756 53.932 52.037 0.232 0.000 0.636 139 A CB -0.609 18.475 19.000 0.140 0.000 0.810 139 A HN 0.299 nan 8.150 nan 0.000 0.448 140 A N -0.517 122.578 122.820 0.458 0.000 1.845 140 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 140 A C 1.942 179.670 177.584 0.239 0.000 1.195 140 A CA 1.645 53.766 52.037 0.139 0.000 0.616 140 A CB -1.185 17.715 19.000 -0.166 0.000 0.832 140 A HN 0.749 nan 8.150 nan 0.000 0.443 141 H N -0.794 118.321 119.070 0.075 0.000 2.422 141 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 141 H C 2.468 177.849 175.328 0.087 0.000 1.098 141 H CA 0.568 56.651 56.048 0.059 0.000 1.315 141 H CB 0.011 29.796 29.762 0.037 0.000 1.382 141 H HN 0.579 nan 8.280 nan 0.000 0.523 142 A N 1.376 124.340 122.820 0.239 0.000 1.855 142 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 142 A C 2.621 180.308 177.584 0.172 0.000 1.191 142 A CA 1.275 53.412 52.037 0.167 0.000 0.613 142 A CB -0.949 18.129 19.000 0.129 0.000 0.829 142 A HN 0.440 nan 8.150 nan 0.000 0.442 143 A N -0.027 122.944 122.820 0.252 0.000 1.859 143 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 143 A C 2.213 179.932 177.584 0.225 0.000 1.198 143 A CA 1.704 53.903 52.037 0.271 0.000 0.629 143 A CB -0.863 18.426 19.000 0.481 0.000 0.830 143 A HN 0.483 nan 8.150 nan 0.000 0.446 144 L N -1.234 120.140 121.223 0.251 0.000 1.956 144 L HA -0.342 3.998 4.340 -0.000 0.000 0.216 144 L C 3.009 179.964 176.870 0.143 0.000 1.073 144 L CA 2.252 57.234 54.840 0.237 0.000 0.762 144 L CB -0.860 41.291 42.059 0.154 0.000 0.889 144 L HN 0.510 nan 8.230 nan 0.000 0.433 145 Q N -0.628 119.236 119.800 0.105 0.000 2.062 145 Q HA -0.289 4.051 4.340 -0.000 0.000 0.209 145 Q C 2.148 178.174 176.000 0.044 0.000 0.996 145 Q CA 2.184 58.025 55.803 0.064 0.000 0.859 145 Q CB -0.290 28.485 28.738 0.061 0.000 0.920 145 Q HN 0.377 nan 8.270 nan 0.000 0.415 146 I N -0.342 120.255 120.570 0.045 0.000 2.179 146 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 146 I C 1.903 178.002 176.117 -0.029 0.000 1.088 146 I CA 1.160 62.467 61.300 0.011 0.000 1.357 146 I CB -0.300 37.708 38.000 0.014 0.000 1.051 146 I HN 0.004 nan 8.210 nan 0.000 0.409 147 V N -0.129 119.745 119.914 -0.067 0.000 2.332 147 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 147 V C 2.698 178.725 176.094 -0.112 0.000 1.055 147 V CA 2.085 64.266 62.300 -0.198 0.000 1.038 147 V CB -1.173 30.329 31.823 -0.535 0.000 0.651 147 V HN 0.613 nan 8.190 nan 0.000 0.450 148 S N -0.294 115.393 115.700 -0.021 0.000 2.356 148 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 148 S C 2.063 176.663 174.600 0.000 0.000 1.032 148 S CA 2.043 60.253 58.200 0.017 0.000 1.005 148 S CB -0.246 62.983 63.200 0.048 0.000 0.867 148 S HN 0.645 nan 8.310 nan 0.000 0.449 149 E N 1.111 121.310 120.200 -0.002 0.000 2.077 149 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 149 E C 2.314 178.906 176.600 -0.013 0.000 0.989 149 E CA 1.334 57.732 56.400 -0.004 0.000 0.800 149 E CB -0.200 29.500 29.700 -0.000 0.000 0.746 149 E HN 0.529 nan 8.360 nan 0.000 0.452 150 R N 0.071 120.555 120.500 -0.026 0.000 2.088 150 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 150 R C 2.674 178.958 176.300 -0.028 0.000 1.136 150 R CA 1.836 57.917 56.100 -0.031 0.000 0.926 150 R CB -0.983 29.288 30.300 -0.049 0.000 0.837 150 R HN 0.345 nan 8.270 nan 0.000 0.429 151 S N 1.197 116.876 115.700 -0.034 0.000 2.392 151 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 151 S C 2.086 176.680 174.600 -0.009 0.000 1.041 151 S CA 1.631 59.818 58.200 -0.022 0.000 1.026 151 S CB -0.448 62.741 63.200 -0.017 0.000 0.845 151 S HN 0.385 nan 8.310 nan 0.000 0.465 152 R N 2.050 122.546 120.500 -0.006 0.000 2.070 152 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 152 R C 2.598 178.896 176.300 -0.004 0.000 1.138 152 R CA 1.891 57.990 56.100 -0.002 0.000 0.936 152 R CB -0.687 29.613 30.300 0.001 0.000 0.839 152 R HN 0.705 nan 8.270 nan 0.000 0.429 153 I N -1.380 119.186 120.570 -0.006 0.000 3.083 153 I HA 0.028 4.198 4.170 -0.000 0.000 0.273 153 I C 1.936 178.049 176.117 -0.007 0.000 1.297 153 I CA 1.351 62.647 61.300 -0.006 0.000 1.452 153 I CB -0.249 37.746 38.000 -0.007 0.000 1.078 153 I HN 0.173 nan 8.210 nan 0.000 0.484 154 A N 1.254 124.069 122.820 -0.009 0.000 2.016 154 A HA 0.500 4.820 4.320 -0.000 0.000 0.217 154 A C 1.631 179.211 177.584 -0.006 0.000 1.162 154 A CA 0.796 52.827 52.037 -0.009 0.000 0.662 154 A CB -0.421 18.572 19.000 -0.012 0.000 0.812 154 A HN 0.592 nan 8.150 nan 0.000 0.450 155 A N 0.000 122.818 122.820 -0.004 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 155 A CB 0.000 19.000 19.000 0.001 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486