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 1f6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc E 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.629 176.600 0.048 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 Q N 5.198 125.032 119.800 0.057 0.000 2.402 2 Q HA 0.314 4.654 4.340 -0.000 0.000 0.238 2 Q C -0.607 175.446 176.000 0.089 0.000 1.126 2 Q CA -0.086 55.769 55.803 0.087 0.000 0.904 2 Q CB 0.328 29.119 28.738 0.089 0.000 1.357 2 Q HN 0.492 nan 8.270 nan 0.000 0.491 3 L N 1.759 123.029 121.223 0.079 0.000 2.456 3 L HA 0.346 4.686 4.340 -0.000 0.000 0.246 3 L C 0.796 177.671 176.870 0.008 0.000 1.238 3 L CA -0.199 54.645 54.840 0.006 0.000 0.826 3 L CB 0.376 42.386 42.059 -0.082 0.000 1.150 3 L HN 0.655 nan 8.230 nan 0.000 0.514 4 T N -3.732 110.761 114.554 -0.102 0.000 2.924 4 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 4 T C 0.589 175.113 174.700 -0.292 0.000 1.045 4 T CA -0.932 61.117 62.100 -0.085 0.000 1.015 4 T CB 1.942 70.803 68.868 -0.011 0.000 1.103 4 T HN 0.588 nan 8.240 nan 0.000 0.496 5 K N -0.027 120.271 120.400 -0.171 0.000 2.071 5 K HA -0.204 4.115 4.320 -0.000 0.000 0.217 5 K C 1.869 178.463 176.600 -0.010 0.000 1.054 5 K CA 2.343 58.574 56.287 -0.094 0.000 0.937 5 K CB -0.573 32.018 32.500 0.151 0.000 0.719 5 K HN 0.744 nan 8.250 nan 0.000 0.454 6 c N 0.227 118.832 118.600 0.008 0.000 2.485 6 c HA 0.050 4.620 4.570 -0.000 0.000 0.277 6 c C 2.307 176.423 174.090 0.044 0.000 1.376 6 c CA 0.133 56.489 56.329 0.045 0.000 1.759 6 c CB -0.542 41.951 42.510 -0.029 0.000 1.970 6 c HN 0.580 nan 8.230 nan 0.000 0.509 7 E N 0.568 120.749 120.200 -0.031 0.000 2.150 7 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 7 E C 1.985 178.554 176.600 -0.052 0.000 0.985 7 E CA 0.957 57.334 56.400 -0.038 0.000 0.814 7 E CB 0.182 29.847 29.700 -0.059 0.000 0.752 7 E HN 0.459 nan 8.360 nan 0.000 0.466 8 V N 0.349 120.188 119.914 -0.125 0.000 2.591 8 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 8 V C 1.793 177.865 176.094 -0.038 0.000 1.053 8 V CA 1.121 63.329 62.300 -0.153 0.000 1.068 8 V CB -0.426 31.192 31.823 -0.341 0.000 0.689 8 V HN 0.295 nan 8.190 nan 0.000 0.462 9 F N 1.975 121.877 119.950 -0.080 0.000 2.126 9 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 9 F C 2.715 178.508 175.800 -0.011 0.000 1.096 9 F CA 2.287 60.279 58.000 -0.014 0.000 1.255 9 F CB -0.012 38.991 39.000 0.005 0.000 0.997 9 F HN 0.110 nan 8.300 nan 0.000 0.479 10 R N 0.089 120.748 120.500 0.265 0.000 2.100 10 R HA -0.037 4.303 4.340 -0.000 0.000 0.220 10 R C 1.742 178.078 176.300 0.060 0.000 1.091 10 R CA 1.458 57.659 56.100 0.169 0.000 0.986 10 R CB -0.995 29.371 30.300 0.110 0.000 0.888 10 R HN 0.277 nan 8.270 nan 0.000 0.444 11 E N 1.243 121.455 120.200 0.020 0.000 2.204 11 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 11 E C 1.151 177.725 176.600 -0.042 0.000 0.990 11 E CA 0.861 57.252 56.400 -0.015 0.000 0.821 11 E CB 0.038 29.721 29.700 -0.028 0.000 0.750 11 E HN 0.411 nan 8.360 nan 0.000 0.477 12 L N 1.576 122.757 121.223 -0.070 0.000 2.851 12 L HA 0.130 4.470 4.340 -0.000 0.000 0.237 12 L C 1.948 178.747 176.870 -0.119 0.000 1.257 12 L CA -0.168 54.597 54.840 -0.124 0.000 1.061 12 L CB -0.164 41.788 42.059 -0.179 0.000 1.372 12 L HN 0.056 nan 8.230 nan 0.000 0.493 13 K N -0.488 119.876 120.400 -0.060 0.000 2.097 13 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 13 K C 0.947 177.524 176.600 -0.039 0.000 1.049 13 K CA 1.578 57.849 56.287 -0.028 0.000 0.933 13 K CB 0.002 32.511 32.500 0.015 0.000 0.717 13 K HN 0.209 nan 8.250 nan 0.000 0.442 14 D N 0.760 121.121 120.400 -0.065 0.000 2.392 14 D HA -0.043 4.597 4.640 -0.000 0.000 0.228 14 D C 1.525 177.766 176.300 -0.099 0.000 1.003 14 D CA 0.662 54.617 54.000 -0.075 0.000 0.917 14 D CB 0.223 40.965 40.800 -0.098 0.000 0.890 14 D HN 0.340 nan 8.370 nan 0.000 0.532 15 L N 0.066 121.218 121.223 -0.118 0.000 2.554 15 L HA 0.062 4.401 4.340 -0.000 0.000 0.225 15 L C 1.162 178.078 176.870 0.077 0.000 1.104 15 L CA -0.109 54.667 54.840 -0.107 0.000 0.866 15 L CB 0.236 42.077 42.059 -0.363 0.000 1.047 15 L HN -0.219 nan 8.230 nan 0.000 0.468 16 K N 1.017 121.448 120.400 0.053 0.000 2.437 16 K HA 0.016 4.336 4.320 -0.000 0.000 0.277 16 K C 1.140 177.807 176.600 0.111 0.000 1.073 16 K CA 0.978 57.317 56.287 0.086 0.000 1.105 16 K CB 0.053 32.584 32.500 0.052 0.000 0.881 16 K HN 0.280 nan 8.250 nan 0.000 0.475 17 G N 3.432 112.304 108.800 0.119 0.000 2.304 17 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.252 17 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.252 17 G C -0.090 174.867 174.900 0.096 0.000 1.014 17 G CA 0.341 45.493 45.100 0.087 0.000 0.619 17 G HN 0.729 nan 8.290 nan 0.000 0.525 18 Y N 1.712 122.039 120.300 0.044 0.000 2.717 18 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 18 Y C 1.663 177.588 175.900 0.042 0.000 1.217 18 Y CA 1.598 59.718 58.100 0.033 0.000 1.506 18 Y CB 0.647 39.117 38.460 0.017 0.000 1.268 18 Y HN 1.385 nan 8.280 nan 0.000 0.561 19 G N 3.168 111.706 108.800 -0.436 0.000 2.180 19 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.263 19 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.263 19 G C 0.917 175.747 174.900 -0.116 0.000 0.989 19 G CA 0.711 45.672 45.100 -0.233 0.000 0.692 19 G HN 2.114 nan 8.290 nan 0.000 0.526 20 G N -2.670 106.076 108.800 -0.090 0.000 2.160 20 G HA2 0.063 4.023 3.960 -0.000 0.000 0.244 20 G HA3 0.063 4.023 3.960 -0.000 0.000 0.244 20 G C 0.151 175.016 174.900 -0.058 0.000 1.022 20 G CA 0.516 45.581 45.100 -0.059 0.000 0.741 20 G HN 1.637 nan 8.290 nan 0.000 0.508 21 V N 1.161 121.048 119.914 -0.045 0.000 2.459 21 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 21 V C 0.839 176.916 176.094 -0.028 0.000 1.029 21 V CA -0.127 62.095 62.300 -0.129 0.000 0.874 21 V CB 1.779 33.392 31.823 -0.350 0.000 0.985 21 V HN 0.922 nan 8.190 nan 0.000 0.438 22 S N 4.744 120.416 115.700 -0.048 0.000 2.652 22 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 22 S C 1.044 175.655 174.600 0.019 0.000 1.243 22 S CA -0.710 57.498 58.200 0.014 0.000 0.999 22 S CB 1.075 64.288 63.200 0.022 0.000 0.973 22 S HN 0.513 nan 8.310 nan 0.000 0.544 23 L N 0.835 122.056 121.223 -0.003 0.000 2.012 23 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 23 L C -0.685 176.090 176.870 -0.157 0.000 1.073 23 L CA 1.420 56.175 54.840 -0.142 0.000 0.748 23 L CB -1.899 39.831 42.059 -0.547 0.000 0.891 23 L HN 0.517 nan 8.230 nan 0.000 0.431 24 P HA -0.197 nan 4.420 nan 0.000 0.216 24 P C 1.281 178.578 177.300 -0.004 0.000 1.153 24 P CA 1.377 64.540 63.100 0.104 0.000 0.858 24 P CB 0.031 31.859 31.700 0.213 0.000 0.789 25 E N -1.899 118.262 120.200 -0.065 0.000 2.118 25 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 25 E C 1.976 178.439 176.600 -0.228 0.000 0.992 25 E CA 1.097 57.395 56.400 -0.170 0.000 0.804 25 E CB -0.506 29.090 29.700 -0.172 0.000 0.741 25 E HN 0.387 nan 8.360 nan 0.000 0.458 26 W N 0.174 121.391 121.300 -0.138 0.000 2.409 26 W HA -0.149 4.511 4.660 -0.000 0.000 0.299 26 W C 2.255 178.674 176.519 -0.167 0.000 1.203 26 W CA 0.299 57.544 57.345 -0.167 0.000 1.298 26 W CB -0.076 29.286 29.460 -0.164 0.000 1.127 26 W HN -0.097 nan 8.180 nan 0.000 0.528 27 V N -0.418 119.548 119.914 0.088 0.000 2.343 27 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 27 V C 2.116 178.183 176.094 -0.046 0.000 1.051 27 V CA 1.747 64.109 62.300 0.103 0.000 1.036 27 V CB -1.257 30.684 31.823 0.197 0.000 0.654 27 V HN 0.455 nan 8.190 nan 0.000 0.451 28 c N 0.031 118.311 118.600 -0.533 0.000 2.462 28 c HA -0.169 4.401 4.570 -0.000 0.000 0.278 28 c C 3.051 176.826 174.090 -0.525 0.000 1.253 28 c CA 1.955 57.458 56.329 -1.377 0.000 1.713 28 c CB -1.136 40.440 42.510 -1.557 0.000 2.049 28 c HN 0.622 nan 8.230 nan 0.000 0.477 29 T N 0.860 115.267 114.554 -0.245 0.000 2.720 29 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 29 T C 1.810 176.530 174.700 0.033 0.000 1.037 29 T CA 2.544 64.607 62.100 -0.062 0.000 1.144 29 T CB -0.717 68.075 68.868 -0.127 0.000 0.864 29 T HN 0.881 nan 8.240 nan 0.000 0.444 30 T N 0.470 115.070 114.554 0.077 0.000 2.867 30 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 30 T C 1.715 176.420 174.700 0.008 0.000 1.057 30 T CA 0.721 62.857 62.100 0.061 0.000 1.136 30 T CB -0.720 68.160 68.868 0.020 0.000 0.874 30 T HN 0.329 nan 8.240 nan 0.000 0.466 31 F N 2.469 122.282 119.950 -0.228 0.000 2.102 31 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 31 F C 2.067 177.603 175.800 -0.441 0.000 1.105 31 F CA 1.172 58.765 58.000 -0.678 0.000 1.239 31 F CB -0.645 37.866 39.000 -0.815 0.000 0.991 31 F HN 0.247 nan 8.300 nan 0.000 0.474 32 H N -1.111 117.802 119.070 -0.263 0.000 2.556 32 H HA 0.044 4.600 4.556 -0.000 0.000 0.268 32 H C 1.783 177.017 175.328 -0.157 0.000 0.996 32 H CA 1.155 57.055 56.048 -0.246 0.000 1.157 32 H CB 0.040 29.767 29.762 -0.060 0.000 1.355 32 H HN 0.420 nan 8.280 nan 0.000 0.597 33 T N -4.441 110.093 114.554 -0.034 0.000 3.026 33 T HA 0.016 4.366 4.350 -0.000 0.000 0.245 33 T C 1.705 176.397 174.700 -0.014 0.000 1.004 33 T CA 0.536 62.671 62.100 0.060 0.000 1.069 33 T CB 0.132 69.150 68.868 0.250 0.000 1.005 33 T HN 0.228 nan 8.240 nan 0.000 0.472 34 S N -0.194 115.454 115.700 -0.088 0.000 2.817 34 S HA 0.501 4.971 4.470 -0.000 0.000 0.262 34 S C 1.603 176.104 174.600 -0.164 0.000 1.051 34 S CA 0.450 58.599 58.200 -0.084 0.000 1.185 34 S CB 0.029 63.215 63.200 -0.024 0.000 1.152 34 S HN 1.414 nan 8.310 nan 0.000 0.653 35 G N 1.535 110.116 108.800 -0.366 0.000 2.249 35 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.273 35 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.273 35 G C 0.315 175.129 174.900 -0.143 0.000 1.036 35 G CA 0.235 45.031 45.100 -0.506 0.000 0.824 35 G HN 0.948 nan 8.290 nan 0.000 0.504 36 Y N -2.669 117.623 120.300 -0.014 0.000 4.798 36 Y HA -0.263 4.287 4.550 -0.000 0.000 0.237 36 Y C 0.975 176.866 175.900 -0.015 0.000 1.017 36 Y CA 0.470 58.575 58.100 0.009 0.000 2.010 36 Y CB -1.289 37.233 38.460 0.103 0.000 1.582 36 Y HN 0.576 nan 8.280 nan 0.000 0.621 37 D N 1.254 121.715 120.400 0.102 0.000 2.359 37 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 37 D C 1.112 177.436 176.300 0.040 0.000 1.118 37 D CA 0.457 54.495 54.000 0.063 0.000 0.844 37 D CB 1.214 42.036 40.800 0.037 0.000 1.059 37 D HN 0.210 nan 8.370 nan 0.000 0.493 38 T N 0.829 115.408 114.554 0.040 0.000 3.098 38 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 38 T C 0.977 175.727 174.700 0.082 0.000 1.145 38 T CA 0.923 63.050 62.100 0.044 0.000 1.092 38 T CB -0.095 68.797 68.868 0.041 0.000 0.908 38 T HN 0.488 nan 8.240 nan 0.000 0.526 39 Q N 0.567 120.410 119.800 0.072 0.000 2.179 39 Q HA 0.528 4.868 4.340 -0.000 0.000 0.213 39 Q C 0.460 176.502 176.000 0.069 0.000 0.833 39 Q CA -0.430 55.424 55.803 0.085 0.000 0.990 39 Q CB 0.684 29.461 28.738 0.066 0.000 1.132 39 Q HN 0.622 nan 8.270 nan 0.000 0.493 40 A N 1.633 124.487 122.820 0.056 0.000 2.520 40 A HA 0.327 4.647 4.320 -0.000 0.000 0.245 40 A C -0.188 177.401 177.584 0.009 0.000 1.072 40 A CA 0.297 52.349 52.037 0.025 0.000 0.761 40 A CB 0.039 19.048 19.000 0.015 0.000 1.004 40 A HN 0.355 nan 8.150 nan 0.000 0.499 41 I N 3.144 123.686 120.570 -0.048 0.000 2.478 41 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 41 I C -0.945 175.093 176.117 -0.132 0.000 1.042 41 I CA -0.612 60.593 61.300 -0.158 0.000 1.067 41 I CB 2.094 39.981 38.000 -0.188 0.000 1.233 41 I HN 0.312 nan 8.210 nan 0.000 0.431 42 V N 5.923 125.749 119.914 -0.146 0.000 2.709 42 V HA 0.371 4.491 4.120 -0.000 0.000 0.308 42 V C -0.490 175.548 176.094 -0.094 0.000 1.062 42 V CA -0.599 61.646 62.300 -0.091 0.000 0.901 42 V CB 2.300 34.092 31.823 -0.052 0.000 1.003 42 V HN 0.658 nan 8.190 nan 0.000 0.425 43 Q N 3.138 122.898 119.800 -0.066 0.000 2.293 43 Q HA 0.413 4.753 4.340 -0.000 0.000 0.261 43 Q C -0.444 175.540 176.000 -0.026 0.000 0.960 43 Q CA -0.474 55.302 55.803 -0.044 0.000 0.882 43 Q CB 2.209 30.925 28.738 -0.036 0.000 1.275 43 Q HN 0.959 nan 8.270 nan 0.000 0.445 44 N N 1.281 119.973 118.700 -0.014 0.000 2.948 44 N HA 0.184 4.924 4.740 -0.000 0.000 0.323 44 N C 0.579 176.086 175.510 -0.004 0.000 1.374 44 N CA -0.433 52.610 53.050 -0.011 0.000 0.765 44 N CB -0.041 38.439 38.487 -0.011 0.000 1.152 44 N HN 0.252 nan 8.380 nan 0.000 0.528 45 N N -0.015 118.684 118.700 -0.002 0.000 2.005 45 N HA -0.134 4.606 4.740 -0.000 0.000 0.194 45 N C -0.647 174.867 175.510 0.007 0.000 1.088 45 N CA 1.416 54.467 53.050 0.001 0.000 0.889 45 N CB -0.596 37.892 38.487 0.002 0.000 1.069 45 N HN 0.619 nan 8.380 nan 0.000 0.444 46 D N 0.210 120.618 120.400 0.013 0.000 2.607 46 D HA 0.269 4.909 4.640 -0.000 0.000 0.318 46 D C -0.669 175.651 176.300 0.033 0.000 1.212 46 D CA 0.021 54.032 54.000 0.019 0.000 0.861 46 D CB 0.499 41.309 40.800 0.016 0.000 1.064 46 D HN 0.278 nan 8.370 nan 0.000 0.500 47 S N -0.927 114.797 115.700 0.040 0.000 2.586 47 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 47 S C -1.010 173.628 174.600 0.062 0.000 1.131 47 S CA -0.621 57.620 58.200 0.068 0.000 0.848 47 S CB 1.954 65.203 63.200 0.081 0.000 1.091 47 S HN -0.106 nan 8.310 nan 0.000 0.453 48 T N 2.145 116.761 114.554 0.103 0.000 2.829 48 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 48 T C -1.057 173.693 174.700 0.084 0.000 0.999 48 T CA -0.623 61.493 62.100 0.027 0.000 0.983 48 T CB 1.427 70.291 68.868 -0.006 0.000 0.968 48 T HN 0.667 nan 8.240 nan 0.000 0.446 49 E N 1.685 121.860 120.200 -0.042 0.000 2.171 49 E HA 0.437 4.787 4.350 -0.000 0.000 0.271 49 E C -1.263 175.328 176.600 -0.016 0.000 0.916 49 E CA -0.663 55.797 56.400 0.101 0.000 0.774 49 E CB 1.642 31.396 29.700 0.090 0.000 1.128 49 E HN 0.569 nan 8.360 nan 0.000 0.403 50 Y N 0.829 121.260 120.300 0.218 0.000 2.429 50 Y HA 0.528 5.078 4.550 -0.000 0.000 0.342 50 Y C 0.935 176.978 175.900 0.237 0.000 1.004 50 Y CA -0.189 58.053 58.100 0.236 0.000 1.075 50 Y CB 2.210 40.862 38.460 0.320 0.000 1.214 50 Y HN 0.809 nan 8.280 nan 0.000 0.455 51 G N 1.224 110.229 108.800 0.342 0.000 2.698 51 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 51 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 51 G C 0.315 175.283 174.900 0.114 0.000 1.352 51 G CA 0.033 45.274 45.100 0.234 0.000 0.879 51 G HN 0.812 nan 8.290 nan 0.000 0.567 52 L N -1.055 120.168 121.223 0.000 0.000 2.079 52 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 52 L C 2.386 179.090 176.870 -0.275 0.000 1.081 52 L CA 2.734 57.449 54.840 -0.207 0.000 0.752 52 L CB -0.361 41.426 42.059 -0.453 0.000 0.896 52 L HN 0.509 nan 8.230 nan 0.000 0.433 53 F N -1.049 118.956 119.950 0.091 0.000 2.727 53 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 53 F C 0.805 176.862 175.800 0.427 0.000 1.097 53 F CA -0.422 57.735 58.000 0.262 0.000 1.330 53 F CB -0.135 38.947 39.000 0.136 0.000 1.084 53 F HN -0.016 nan 8.300 nan 0.000 0.578 54 Q N 1.150 121.171 119.800 0.368 0.000 2.454 54 Q HA -0.201 4.139 4.340 -0.000 0.000 0.341 54 Q C -0.353 175.853 176.000 0.343 0.000 1.437 54 Q CA 0.609 56.595 55.803 0.304 0.000 0.935 54 Q CB -1.871 27.008 28.738 0.235 0.000 1.164 54 Q HN 0.466 nan 8.270 nan 0.000 0.373 55 I N 1.900 122.653 120.570 0.305 0.000 2.416 55 I HA 0.034 4.204 4.170 -0.000 0.000 0.288 55 I C 1.133 177.512 176.117 0.436 0.000 1.051 55 I CA -0.432 61.004 61.300 0.226 0.000 1.375 55 I CB 0.717 38.677 38.000 -0.066 0.000 1.407 55 I HN 0.294 nan 8.210 nan 0.000 0.516 56 N N 4.967 123.961 118.700 0.491 0.000 2.445 56 N HA 0.060 4.800 4.740 -0.000 0.000 0.264 56 N C 0.208 175.987 175.510 0.447 0.000 1.227 56 N CA -0.664 52.667 53.050 0.468 0.000 0.963 56 N CB 0.411 39.134 38.487 0.393 0.000 1.188 56 N HN 0.569 nan 8.380 nan 0.000 0.491 57 N N -0.227 118.690 118.700 0.361 0.000 2.295 57 N HA 0.017 4.757 4.740 -0.000 0.000 0.221 57 N C 0.323 175.926 175.510 0.154 0.000 1.129 57 N CA 0.053 53.255 53.050 0.253 0.000 0.836 57 N CB 0.225 38.882 38.487 0.283 0.000 1.040 57 N HN 0.676 nan 8.380 nan 0.000 0.494 58 K N 0.464 120.950 120.400 0.143 0.000 2.099 58 K HA 0.166 4.486 4.320 -0.000 0.000 0.203 58 K C 1.419 177.996 176.600 -0.039 0.000 1.047 58 K CA 1.168 57.491 56.287 0.059 0.000 0.963 58 K CB 0.189 32.732 32.500 0.071 0.000 0.759 58 K HN 0.383 nan 8.250 nan 0.000 0.451 59 I N -5.210 115.274 120.570 -0.144 0.000 4.864 59 I HA 0.197 4.367 4.170 -0.000 0.000 0.337 59 I C 0.859 176.692 176.117 -0.472 0.000 1.283 59 I CA -0.536 60.537 61.300 -0.378 0.000 1.350 59 I CB -0.043 37.584 38.000 -0.621 0.000 1.412 59 I HN 0.013 nan 8.210 nan 0.000 0.487 60 W N 2.958 124.286 121.300 0.048 0.000 2.539 60 W HA 0.282 4.942 4.660 -0.000 0.000 0.281 60 W C 1.121 177.693 176.519 0.088 0.000 1.220 60 W CA 0.603 57.976 57.345 0.046 0.000 1.332 60 W CB 0.159 29.628 29.460 0.016 0.000 1.095 60 W HN 0.374 nan 8.180 nan 0.000 0.571 61 c N 0.204 118.972 118.600 0.280 0.000 3.090 61 c HA 0.786 5.356 4.570 -0.000 0.000 0.305 61 c C -0.482 173.628 174.090 0.033 0.000 1.292 61 c CA -1.695 54.711 56.329 0.128 0.000 1.482 61 c CB 1.123 43.690 42.510 0.096 0.000 1.897 61 c HN 0.266 nan 8.230 nan 0.000 0.469 62 K N 0.923 121.296 120.400 -0.045 0.000 2.156 62 K HA 0.876 5.196 4.320 -0.000 0.000 0.254 62 K C -0.989 175.554 176.600 -0.096 0.000 0.950 62 K CA -0.159 56.104 56.287 -0.040 0.000 0.849 62 K CB 1.665 34.151 32.500 -0.024 0.000 1.100 62 K HN 0.885 nan 8.250 nan 0.000 0.434 63 D N 0.214 120.582 120.400 -0.053 0.000 2.781 63 D HA 0.167 4.807 4.640 -0.000 0.000 0.295 63 D C -0.180 176.114 176.300 -0.011 0.000 1.143 63 D CA -0.620 53.345 54.000 -0.059 0.000 1.076 63 D CB 0.425 41.203 40.800 -0.037 0.000 1.444 63 D HN 0.483 nan 8.370 nan 0.000 0.567 64 D N -0.817 119.585 120.400 0.004 0.000 2.219 64 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 64 D C 1.495 177.800 176.300 0.008 0.000 0.970 64 D CA 0.852 54.853 54.000 0.003 0.000 0.851 64 D CB 0.203 41.007 40.800 0.008 0.000 0.943 64 D HN 0.528 nan 8.370 nan 0.000 0.488 65 Q N 0.551 120.374 119.800 0.039 0.000 2.119 65 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 65 Q C 0.553 176.560 176.000 0.012 0.000 0.972 65 Q CA 0.833 56.657 55.803 0.036 0.000 0.847 65 Q CB 0.198 28.980 28.738 0.074 0.000 0.903 65 Q HN 0.114 nan 8.270 nan 0.000 0.433 66 N N -0.467 118.245 118.700 0.020 0.000 2.750 66 N HA 0.203 4.943 4.740 -0.000 0.000 0.253 66 N C -2.486 173.026 175.510 0.004 0.000 1.408 66 N CA -1.423 51.630 53.050 0.005 0.000 0.780 66 N CB 1.412 39.923 38.487 0.041 0.000 1.191 66 N HN -0.031 nan 8.380 nan 0.000 0.511 67 P HA -0.064 nan 4.420 nan 0.000 0.230 67 P C 0.010 177.381 177.300 0.119 0.000 1.158 67 P CA 1.043 64.143 63.100 0.000 0.000 0.769 67 P CB 0.010 31.683 31.700 -0.046 0.000 0.807 68 H N -1.659 117.405 119.070 -0.010 0.000 2.538 68 H HA 0.211 4.767 4.556 -0.000 0.000 0.286 68 H C 0.631 175.945 175.328 -0.023 0.000 1.035 68 H CA -0.608 55.430 56.048 -0.016 0.000 1.169 68 H CB 0.254 30.008 29.762 -0.013 0.000 1.417 68 H HN 0.062 nan 8.280 nan 0.000 0.567 69 S N 0.119 115.873 115.700 0.090 0.000 2.572 69 S HA -0.037 4.433 4.470 -0.000 0.000 0.279 69 S C 1.502 176.095 174.600 -0.011 0.000 1.341 69 S CA -0.415 57.802 58.200 0.029 0.000 1.043 69 S CB 1.044 64.260 63.200 0.026 0.000 0.887 69 S HN 0.353 nan 8.310 nan 0.000 0.516 70 S N 3.352 119.015 115.700 -0.062 0.000 2.419 70 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 70 S C 0.974 175.526 174.600 -0.081 0.000 1.019 70 S CA 1.166 59.308 58.200 -0.097 0.000 0.982 70 S CB -0.801 62.296 63.200 -0.171 0.000 0.789 70 S HN 0.983 nan 8.310 nan 0.000 0.490 71 N N 0.425 119.086 118.700 -0.064 0.000 2.688 71 N HA -0.182 4.558 4.740 -0.000 0.000 0.258 71 N C 0.338 175.842 175.510 -0.011 0.000 1.016 71 N CA 0.251 53.292 53.050 -0.016 0.000 0.747 71 N CB -1.791 36.691 38.487 -0.009 0.000 0.895 71 N HN 0.466 nan 8.380 nan 0.000 0.543 72 I N -1.108 119.434 120.570 -0.046 0.000 2.361 72 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 72 I C 1.806 177.993 176.117 0.117 0.000 1.133 72 I CA 1.134 62.428 61.300 -0.010 0.000 1.413 72 I CB -0.218 37.697 38.000 -0.141 0.000 1.073 72 I HN 0.488 nan 8.210 nan 0.000 0.424 73 c N 0.737 119.458 118.600 0.201 0.000 2.613 73 c HA 0.118 4.688 4.570 -0.000 0.000 0.273 73 c C 1.202 175.356 174.090 0.107 0.000 1.304 73 c CA -0.383 56.064 56.329 0.196 0.000 1.702 73 c CB -2.336 40.356 42.510 0.304 0.000 1.792 73 c HN 0.661 nan 8.230 nan 0.000 0.588 74 N N 0.998 119.735 118.700 0.062 0.000 2.669 74 N HA -0.214 4.526 4.740 -0.000 0.000 0.266 74 N C -0.759 174.748 175.510 -0.005 0.000 1.024 74 N CA 0.769 53.830 53.050 0.018 0.000 0.766 74 N CB -1.002 37.493 38.487 0.014 0.000 0.898 74 N HN 0.727 nan 8.380 nan 0.000 0.548 75 I N -0.885 119.664 120.570 -0.035 0.000 2.897 75 I HA 0.269 4.439 4.170 -0.000 0.000 0.299 75 I C -0.827 175.168 176.117 -0.204 0.000 1.527 75 I CA -0.800 60.431 61.300 -0.116 0.000 0.979 75 I CB 1.786 39.707 38.000 -0.132 0.000 1.360 75 I HN 0.141 nan 8.210 nan 0.000 0.495 76 S N 3.028 118.573 115.700 -0.258 0.000 2.523 76 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 76 S C 0.997 175.282 174.600 -0.525 0.000 1.281 76 S CA -0.561 57.462 58.200 -0.294 0.000 1.050 76 S CB 0.810 63.882 63.200 -0.213 0.000 0.937 76 S HN 0.739 nan 8.310 nan 0.000 0.492 77 c N 3.376 121.639 118.600 -0.561 0.000 2.411 77 c HA -0.096 4.474 4.570 -0.000 0.000 0.279 77 c C 2.372 176.025 174.090 -0.729 0.000 1.288 77 c CA 0.923 56.752 56.329 -0.833 0.000 1.764 77 c CB -1.298 40.501 42.510 -1.185 0.000 1.974 77 c HN 0.984 nan 8.230 nan 0.000 0.498 78 D N 0.609 120.729 120.400 -0.467 0.000 2.263 78 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 78 D C 1.520 177.724 176.300 -0.159 0.000 0.971 78 D CA 0.892 54.767 54.000 -0.209 0.000 0.867 78 D CB -0.420 40.314 40.800 -0.110 0.000 0.929 78 D HN 0.360 nan 8.370 nan 0.000 0.492 79 K N 0.257 120.471 120.400 -0.309 0.000 2.442 79 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 79 K C 1.337 177.930 176.600 -0.013 0.000 1.042 79 K CA 0.234 56.397 56.287 -0.207 0.000 0.958 79 K CB -0.374 31.946 32.500 -0.300 0.000 0.766 79 K HN 0.436 nan 8.250 nan 0.000 0.474 80 F N 0.017 119.981 119.950 0.024 0.000 2.692 80 F HA 0.132 4.659 4.527 -0.000 0.000 0.303 80 F C 1.402 177.274 175.800 0.121 0.000 1.114 80 F CA -0.249 57.805 58.000 0.089 0.000 1.361 80 F CB 0.209 39.288 39.000 0.132 0.000 1.063 80 F HN -0.143 nan 8.300 nan 0.000 0.550 81 L N -0.603 120.761 121.223 0.236 0.000 2.817 81 L HA 0.126 4.466 4.340 -0.000 0.000 0.248 81 L C 0.387 177.329 176.870 0.121 0.000 1.133 81 L CA -0.319 54.633 54.840 0.186 0.000 0.935 81 L CB -0.166 42.001 42.059 0.180 0.000 1.266 81 L HN 0.063 nan 8.230 nan 0.000 0.535 82 D N -1.563 118.899 120.400 0.103 0.000 2.425 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.274 82 D C 0.306 176.648 176.300 0.070 0.000 1.242 82 D CA -0.373 53.669 54.000 0.071 0.000 1.060 82 D CB 0.461 41.292 40.800 0.051 0.000 1.112 82 D HN -0.174 nan 8.370 nan 0.000 0.561 83 D N -1.599 118.831 120.400 0.050 0.000 2.349 83 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 83 D C -0.469 175.853 176.300 0.036 0.000 1.063 83 D CA 0.194 54.218 54.000 0.040 0.000 0.847 83 D CB -0.007 40.810 40.800 0.028 0.000 0.933 83 D HN 0.351 nan 8.370 nan 0.000 0.513 84 D N 0.928 121.356 120.400 0.045 0.000 2.396 84 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 84 D C 0.991 177.327 176.300 0.061 0.000 1.121 84 D CA -0.352 53.672 54.000 0.040 0.000 0.853 84 D CB 0.831 41.651 40.800 0.033 0.000 1.043 84 D HN -0.049 nan 8.370 nan 0.000 0.500 85 L N 2.974 124.226 121.223 0.048 0.000 2.627 85 L HA 0.014 4.354 4.340 -0.000 0.000 0.233 85 L C 1.851 178.745 176.870 0.039 0.000 1.144 85 L CA 0.144 55.024 54.840 0.067 0.000 0.892 85 L CB -0.296 41.794 42.059 0.053 0.000 1.039 85 L HN 0.381 nan 8.230 nan 0.000 0.442 86 T N 0.158 114.726 114.554 0.023 0.000 2.684 86 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 86 T C 1.454 176.154 174.700 0.000 0.000 1.036 86 T CA 1.929 64.026 62.100 -0.005 0.000 1.148 86 T CB -0.203 68.664 68.868 -0.003 0.000 0.863 86 T HN 0.557 nan 8.240 nan 0.000 0.436 87 D N 1.487 121.922 120.400 0.059 0.000 2.149 87 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 87 D C 1.442 177.831 176.300 0.147 0.000 0.972 87 D CA 0.828 54.891 54.000 0.105 0.000 0.835 87 D CB -0.828 40.056 40.800 0.139 0.000 0.966 87 D HN 0.271 nan 8.370 nan 0.000 0.476 88 D N 0.630 121.122 120.400 0.152 0.000 2.133 88 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 88 D C 2.086 178.183 176.300 -0.338 0.000 0.997 88 D CA 1.027 54.966 54.000 -0.101 0.000 0.840 88 D CB -0.222 40.622 40.800 0.074 0.000 0.947 88 D HN 0.296 nan 8.370 nan 0.000 0.452 89 I N -0.052 120.356 120.570 -0.271 0.000 2.252 89 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 89 I C 2.275 178.166 176.117 -0.377 0.000 1.102 89 I CA 0.811 61.848 61.300 -0.438 0.000 1.385 89 I CB -0.203 37.610 38.000 -0.311 0.000 1.064 89 I HN 0.030 nan 8.210 nan 0.000 0.414 90 M N -0.464 119.002 119.600 -0.224 0.000 2.202 90 M HA -0.277 4.202 4.480 -0.000 0.000 0.262 90 M C 2.602 178.797 176.300 -0.174 0.000 1.063 90 M CA 1.490 56.681 55.300 -0.181 0.000 1.097 90 M CB -0.554 31.997 32.600 -0.083 0.000 1.382 90 M HN 0.487 nan 8.290 nan 0.000 0.413 91 c N -0.173 118.327 118.600 -0.167 0.000 2.457 91 c HA -0.046 4.524 4.570 -0.000 0.000 0.278 91 c C 2.653 176.541 174.090 -0.337 0.000 1.309 91 c CA 0.519 56.754 56.329 -0.158 0.000 1.735 91 c CB -0.633 41.824 42.510 -0.090 0.000 1.992 91 c HN 0.361 nan 8.230 nan 0.000 0.493 92 V N 1.203 120.828 119.914 -0.481 0.000 2.343 92 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 92 V C 2.560 178.475 176.094 -0.299 0.000 1.051 92 V CA 2.128 64.131 62.300 -0.495 0.000 1.036 92 V CB -0.648 30.595 31.823 -0.966 0.000 0.654 92 V HN 0.567 nan 8.190 nan 0.000 0.451 93 K N -0.189 120.010 120.400 -0.334 0.000 2.097 93 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 93 K C 2.265 178.835 176.600 -0.049 0.000 1.049 93 K CA 1.316 57.441 56.287 -0.270 0.000 0.933 93 K CB -0.199 31.929 32.500 -0.620 0.000 0.717 93 K HN 0.410 nan 8.250 nan 0.000 0.442 94 K N 0.751 121.098 120.400 -0.090 0.000 2.057 94 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 94 K C 2.105 178.704 176.600 -0.002 0.000 1.049 94 K CA 1.162 57.464 56.287 0.024 0.000 0.931 94 K CB -0.121 32.432 32.500 0.089 0.000 0.714 94 K HN 0.118 nan 8.250 nan 0.000 0.440 95 I N 1.191 121.568 120.570 -0.320 0.000 2.226 95 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 95 I C 2.215 178.254 176.117 -0.130 0.000 1.100 95 I CA 1.189 62.106 61.300 -0.637 0.000 1.374 95 I CB -0.269 37.056 38.000 -1.124 0.000 1.057 95 I HN 0.129 nan 8.210 nan 0.000 0.413 96 L N 0.217 121.462 121.223 0.037 0.000 2.017 96 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 96 L C 2.210 179.162 176.870 0.137 0.000 1.073 96 L CA 1.353 56.292 54.840 0.164 0.000 0.745 96 L CB -0.701 41.530 42.059 0.287 0.000 0.894 96 L HN 0.273 nan 8.230 nan 0.000 0.432 97 D N 0.020 120.520 120.400 0.167 0.000 2.182 97 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 97 D C 2.143 178.512 176.300 0.114 0.000 0.986 97 D CA 1.320 55.401 54.000 0.134 0.000 0.847 97 D CB 0.125 41.020 40.800 0.159 0.000 0.942 97 D HN 0.388 nan 8.370 nan 0.000 0.467 98 K N -0.234 120.256 120.400 0.149 0.000 2.172 98 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 98 K C 1.979 178.677 176.600 0.163 0.000 1.040 98 K CA 0.606 56.998 56.287 0.174 0.000 0.974 98 K CB 0.530 33.202 32.500 0.287 0.000 0.857 98 K HN 0.051 nan 8.250 nan 0.000 0.464 99 V N -2.686 117.337 119.914 0.181 0.000 3.645 99 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 99 V C 0.640 176.807 176.094 0.123 0.000 1.356 99 V CA 0.121 62.518 62.300 0.161 0.000 1.051 99 V CB -0.172 31.792 31.823 0.235 0.000 0.828 99 V HN 0.412 nan 8.190 nan 0.000 0.441 100 G N 0.886 109.754 108.800 0.112 0.000 2.728 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.294 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.294 100 G C 0.032 175.036 174.900 0.173 0.000 1.342 100 G CA -0.001 45.163 45.100 0.107 0.000 0.866 100 G HN 0.651 nan 8.290 nan 0.000 0.534 101 I N 0.715 121.340 120.570 0.091 0.000 2.756 101 I HA -0.013 4.157 4.170 -0.000 0.000 0.262 101 I C 1.990 178.222 176.117 0.191 0.000 1.225 101 I CA 1.460 62.801 61.300 0.068 0.000 1.472 101 I CB -0.282 37.463 38.000 -0.424 0.000 1.094 101 I HN 0.456 nan 8.210 nan 0.000 0.454 102 N N -0.640 118.144 118.700 0.140 0.000 2.571 102 N HA -0.187 4.553 4.740 -0.000 0.000 0.189 102 N C 1.484 177.066 175.510 0.121 0.000 1.154 102 N CA 0.490 53.621 53.050 0.135 0.000 0.907 102 N CB -0.472 38.067 38.487 0.086 0.000 0.977 102 N HN 0.560 nan 8.380 nan 0.000 0.449 103 Y N -0.064 120.225 120.300 -0.019 0.000 2.293 103 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 103 Y C 0.250 175.941 175.900 -0.349 0.000 1.137 103 Y CA 0.827 58.750 58.100 -0.296 0.000 1.202 103 Y CB 0.102 38.130 38.460 -0.720 0.000 0.990 103 Y HN 0.005 nan 8.280 nan 0.000 0.537 104 W N 2.284 123.624 121.300 0.066 0.000 2.317 104 W HA 0.221 4.881 4.660 -0.000 0.000 0.327 104 W C 0.423 176.942 176.519 -0.000 0.000 1.036 104 W CA -0.785 56.572 57.345 0.020 0.000 1.419 104 W CB 0.723 30.268 29.460 0.142 0.000 1.253 104 W HN 0.121 nan 8.180 nan 0.000 0.392 105 L N 3.166 124.440 121.223 0.086 0.000 2.127 105 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 105 L C 2.476 179.391 176.870 0.075 0.000 1.089 105 L CA 1.489 56.362 54.840 0.055 0.000 0.757 105 L CB -0.783 41.270 42.059 -0.010 0.000 0.899 105 L HN 0.446 nan 8.230 nan 0.000 0.434 106 A N -1.005 121.879 122.820 0.107 0.000 2.070 106 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 106 A C 2.251 179.846 177.584 0.019 0.000 1.159 106 A CA 1.482 53.547 52.037 0.046 0.000 0.656 106 A CB -0.857 18.204 19.000 0.101 0.000 0.800 106 A HN 0.523 nan 8.150 nan 0.000 0.453 107 H N -0.032 119.037 119.070 -0.002 0.000 2.293 107 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 107 H C 2.094 177.381 175.328 -0.068 0.000 1.082 107 H CA 2.083 58.084 56.048 -0.077 0.000 1.308 107 H CB -0.098 29.602 29.762 -0.104 0.000 1.375 107 H HN 0.537 nan 8.280 nan 0.000 0.495 108 K N 0.131 120.524 120.400 -0.012 0.000 2.062 108 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 108 K C 2.380 178.920 176.600 -0.101 0.000 1.051 108 K CA 0.912 57.163 56.287 -0.061 0.000 0.941 108 K CB -0.070 32.456 32.500 0.043 0.000 0.719 108 K HN 0.255 nan 8.250 nan 0.000 0.440 109 A N 0.959 123.734 122.820 -0.075 0.000 1.845 109 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 109 A C 1.838 179.354 177.584 -0.114 0.000 1.195 109 A CA 1.458 53.444 52.037 -0.084 0.000 0.616 109 A CB -0.326 18.627 19.000 -0.079 0.000 0.832 109 A HN 0.344 nan 8.150 nan 0.000 0.443 110 L N -2.077 119.050 121.223 -0.160 0.000 2.920 110 L HA 0.144 4.484 4.340 -0.000 0.000 0.257 110 L C 0.346 177.157 176.870 -0.099 0.000 1.150 110 L CA -0.213 54.539 54.840 -0.146 0.000 0.959 110 L CB 0.834 42.704 42.059 -0.315 0.000 1.321 110 L HN 0.380 nan 8.230 nan 0.000 0.555 111 c N -1.283 117.194 118.600 -0.205 0.000 2.742 111 c HA 0.201 4.771 4.570 -0.000 0.000 0.283 111 c C 2.161 176.000 174.090 -0.418 0.000 1.451 111 c CA -0.167 56.003 56.329 -0.265 0.000 1.785 111 c CB -0.344 41.988 42.510 -0.297 0.000 2.664 111 c HN 0.433 nan 8.230 nan 0.000 0.544 112 S N 1.188 116.675 115.700 -0.356 0.000 2.483 112 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 112 S C 0.647 175.171 174.600 -0.125 0.000 1.030 112 S CA 0.433 58.437 58.200 -0.328 0.000 0.925 112 S CB 0.179 63.221 63.200 -0.262 0.000 0.795 112 S HN 0.862 nan 8.310 nan 0.000 0.511 113 E N -0.553 119.609 120.200 -0.063 0.000 2.450 113 E HA 0.578 4.928 4.350 -0.000 0.000 0.272 113 E C -0.623 176.011 176.600 0.056 0.000 0.967 113 E CA -1.010 55.390 56.400 -0.000 0.000 0.818 113 E CB 0.526 30.224 29.700 -0.003 0.000 1.401 113 E HN -0.150 nan 8.360 nan 0.000 0.450 114 K N -0.130 120.311 120.400 0.067 0.000 3.071 114 K HA -0.161 4.159 4.320 -0.000 0.000 0.265 114 K C -0.089 176.614 176.600 0.173 0.000 1.060 114 K CA 0.660 57.002 56.287 0.092 0.000 0.767 114 K CB -1.880 30.672 32.500 0.087 0.000 1.241 114 K HN 0.670 nan 8.250 nan 0.000 0.486 115 L N -0.274 121.063 121.223 0.190 0.000 2.650 115 L HA -0.030 4.309 4.340 -0.000 0.000 0.235 115 L C 1.530 178.561 176.870 0.269 0.000 1.149 115 L CA 0.305 55.346 54.840 0.335 0.000 0.887 115 L CB -0.131 42.066 42.059 0.229 0.000 1.021 115 L HN 0.298 nan 8.230 nan 0.000 0.441 116 D N 0.839 121.312 120.400 0.121 0.000 2.178 116 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 116 D C 2.016 178.296 176.300 -0.034 0.000 0.980 116 D CA 1.321 55.350 54.000 0.049 0.000 0.842 116 D CB 0.095 40.901 40.800 0.011 0.000 0.948 116 D HN 0.619 nan 8.370 nan 0.000 0.472 117 Q N -0.464 119.228 119.800 -0.181 0.000 2.437 117 Q HA -0.142 4.198 4.340 -0.000 0.000 0.210 117 Q C 0.596 176.248 176.000 -0.579 0.000 0.972 117 Q CA 0.759 56.279 55.803 -0.471 0.000 0.903 117 Q CB -0.445 27.854 28.738 -0.732 0.000 0.967 117 Q HN 0.395 nan 8.270 nan 0.000 0.486 118 W N 1.239 122.579 121.300 0.067 0.000 2.862 118 W HA 0.428 5.088 4.660 -0.000 0.000 0.426 118 W C -0.699 175.948 176.519 0.213 0.000 0.950 118 W CA -0.655 56.765 57.345 0.126 0.000 2.150 118 W CB 0.471 30.015 29.460 0.139 0.000 1.161 118 W HN -0.108 nan 8.180 nan 0.000 0.696 119 L N 1.993 123.368 121.223 0.253 0.000 2.314 119 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 119 L C 0.646 177.499 176.870 -0.029 0.000 1.068 119 L CA -0.615 54.348 54.840 0.205 0.000 0.894 119 L CB 0.086 42.217 42.059 0.119 0.000 1.275 119 L HN 0.016 nan 8.230 nan 0.000 0.432 120 c N 3.409 121.863 118.600 -0.243 0.000 2.679 120 c HA 0.579 5.149 4.570 -0.000 0.000 0.417 120 c C 0.728 174.557 174.090 -0.435 0.000 1.302 120 c CA 0.525 56.602 56.329 -0.421 0.000 1.973 120 c CB -0.047 42.072 42.510 -0.652 0.000 2.715 120 c HN 0.962 nan 8.230 nan 0.000 0.628 121 E N 0.000 120.044 120.200 -0.260 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.287 56.400 -0.189 0.000 0.976 121 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440