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 1hfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIV cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 0.000 176.641 176.600 0.069 0.000 1.382 1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 1 E CB 0.000 29.732 29.700 0.053 0.000 0.812 2 Q N 2.472 122.320 119.800 0.080 0.000 2.221 2 Q HA 0.605 4.705 4.340 -0.400 0.000 0.242 2 Q C -0.049 176.010 176.000 0.099 0.000 0.940 2 Q CA -0.799 55.074 55.803 0.116 0.000 0.896 2 Q CB 1.760 30.586 28.738 0.146 0.000 1.226 2 Q HN 0.427 nan 8.270 nan 0.000 0.463 3 L N 0.378 121.669 121.223 0.114 0.000 2.304 3 L HA 0.548 4.648 4.340 -0.400 0.000 0.268 3 L C 0.412 177.317 176.870 0.059 0.000 1.010 3 L CA -0.808 54.049 54.840 0.028 0.000 0.813 3 L CB 1.857 43.871 42.059 -0.074 0.000 1.315 3 L HN 0.758 nan 8.230 nan 0.000 0.445 4 T N -3.223 111.324 114.554 -0.012 0.000 2.927 4 T HA 0.213 4.323 4.350 -0.400 0.000 0.281 4 T C 0.828 175.446 174.700 -0.136 0.000 0.998 4 T CA -0.699 61.415 62.100 0.024 0.000 1.019 4 T CB 1.884 70.763 68.868 0.018 0.000 1.061 4 T HN 0.669 nan 8.240 nan 0.000 0.518 5 K N -0.101 120.294 120.400 -0.008 0.000 2.077 5 K HA -0.185 3.894 4.320 -0.400 0.000 0.213 5 K C 2.086 178.681 176.600 -0.008 0.000 1.051 5 K CA 2.142 58.420 56.287 -0.014 0.000 0.929 5 K CB -0.702 31.904 32.500 0.177 0.000 0.715 5 K HN 0.738 nan 8.250 nan 0.000 0.451 6 c N 0.885 119.487 118.600 0.004 0.000 2.435 6 c HA -0.025 4.305 4.570 -0.400 0.000 0.279 6 c C 2.293 176.393 174.090 0.017 0.000 1.321 6 c CA 0.712 57.045 56.329 0.007 0.000 1.752 6 c CB -0.745 41.736 42.510 -0.048 0.000 1.959 6 c HN 0.577 nan 8.230 nan 0.000 0.500 7 E N 0.289 120.465 120.200 -0.040 0.000 2.072 7 E HA -0.148 3.961 4.350 -0.400 0.000 0.191 7 E C 2.122 178.680 176.600 -0.070 0.000 0.985 7 E CA 1.170 57.542 56.400 -0.047 0.000 0.801 7 E CB -0.064 29.600 29.700 -0.061 0.000 0.750 7 E HN 0.462 nan 8.360 nan 0.000 0.452 8 V N 0.803 120.608 119.914 -0.181 0.000 2.407 8 V HA -0.236 3.644 4.120 -0.400 0.000 0.248 8 V C 1.939 177.984 176.094 -0.082 0.000 1.055 8 V CA 1.471 63.627 62.300 -0.241 0.000 1.049 8 V CB -0.477 31.005 31.823 -0.568 0.000 0.662 8 V HN 0.226 nan 8.190 nan 0.000 0.455 9 F N 0.382 120.258 119.950 -0.124 0.000 2.216 9 F HA -0.095 4.192 4.527 -0.401 0.000 0.300 9 F C 2.580 178.354 175.800 -0.043 0.000 1.085 9 F CA 1.534 59.506 58.000 -0.046 0.000 1.326 9 F CB -0.155 38.835 39.000 -0.016 0.000 1.027 9 F HN -0.074 nan 8.300 nan 0.000 0.497 10 R N 0.464 121.068 120.500 0.172 0.000 2.080 10 R HA -0.042 4.058 4.340 -0.400 0.000 0.222 10 R C 1.904 178.220 176.300 0.027 0.000 1.107 10 R CA 1.262 57.418 56.100 0.092 0.000 0.980 10 R CB -0.359 29.968 30.300 0.044 0.000 0.879 10 R HN 0.309 nan 8.270 nan 0.000 0.439 11 E N 0.344 120.536 120.200 -0.012 0.000 2.427 11 E HA -0.014 4.096 4.350 -0.400 0.000 0.196 11 E C 1.081 177.639 176.600 -0.070 0.000 1.028 11 E CA 0.326 56.702 56.400 -0.040 0.000 0.864 11 E CB 0.281 29.953 29.700 -0.047 0.000 0.813 11 E HN 0.288 nan 8.360 nan 0.000 0.514 12 L N 0.519 121.684 121.223 -0.098 0.000 2.741 12 L HA 0.148 4.248 4.340 -0.400 0.000 0.237 12 L C 1.898 178.678 176.870 -0.149 0.000 1.178 12 L CA -0.031 54.711 54.840 -0.162 0.000 0.973 12 L CB -0.007 41.914 42.059 -0.231 0.000 1.255 12 L HN -0.029 nan 8.230 nan 0.000 0.498 13 K N 0.650 121.004 120.400 -0.076 0.000 2.218 13 K HA -0.203 3.877 4.320 -0.400 0.000 0.205 13 K C 1.320 177.892 176.600 -0.046 0.000 1.046 13 K CA 1.390 57.656 56.287 -0.036 0.000 0.933 13 K CB 0.225 32.728 32.500 0.006 0.000 0.728 13 K HN 0.334 nan 8.250 nan 0.000 0.454 14 D N 0.325 120.674 120.400 -0.085 0.000 2.183 14 D HA -0.101 4.299 4.640 -0.400 0.000 0.203 14 D C 1.605 177.856 176.300 -0.082 0.000 0.969 14 D CA 0.875 54.826 54.000 -0.082 0.000 0.842 14 D CB 0.134 40.862 40.800 -0.120 0.000 0.957 14 D HN 0.268 nan 8.370 nan 0.000 0.484 15 L N 0.492 121.618 121.223 -0.162 0.000 2.552 15 L HA -0.030 4.070 4.340 -0.400 0.000 0.227 15 L C 0.974 177.904 176.870 0.100 0.000 1.146 15 L CA -0.007 54.751 54.840 -0.136 0.000 0.858 15 L CB -0.181 41.536 42.059 -0.570 0.000 0.969 15 L HN -0.217 nan 8.230 nan 0.000 0.451 16 K N 1.361 121.798 120.400 0.061 0.000 2.402 16 K HA 0.184 4.264 4.320 -0.400 0.000 0.279 16 K C 1.046 177.719 176.600 0.122 0.000 1.082 16 K CA 1.016 57.362 56.287 0.099 0.000 1.080 16 K CB -0.141 32.390 32.500 0.053 0.000 0.899 16 K HN 0.229 nan 8.250 nan 0.000 0.469 17 G N 3.519 112.402 108.800 0.139 0.000 2.336 17 G HA2 -0.332 3.387 3.960 -0.400 0.000 0.233 17 G HA3 -0.332 3.387 3.960 -0.400 0.000 0.233 17 G C -0.229 174.733 174.900 0.103 0.000 1.053 17 G CA 0.147 45.304 45.100 0.095 0.000 0.625 17 G HN 0.653 nan 8.290 nan 0.000 0.511 18 Y N 2.291 122.630 120.300 0.065 0.000 2.745 18 Y HA 0.321 4.630 4.550 -0.403 0.000 0.335 18 Y C 1.593 177.535 175.900 0.070 0.000 1.212 18 Y CA 1.707 59.839 58.100 0.054 0.000 1.535 18 Y CB 0.279 38.761 38.460 0.037 0.000 1.220 18 Y HN 1.498 nan 8.280 nan 0.000 0.531 19 G N 3.317 112.013 108.800 -0.172 0.000 2.148 19 G HA2 -0.142 3.577 3.960 -0.400 0.000 0.254 19 G HA3 -0.142 3.577 3.960 -0.400 0.000 0.254 19 G C 1.022 175.899 174.900 -0.038 0.000 0.981 19 G CA 0.621 45.688 45.100 -0.055 0.000 0.670 19 G HN 2.008 nan 8.290 nan 0.000 0.528 20 G N -2.268 106.512 108.800 -0.034 0.000 2.205 20 G HA2 0.009 3.729 3.960 -0.400 0.000 0.261 20 G HA3 0.009 3.729 3.960 -0.400 0.000 0.261 20 G C 1.052 175.943 174.900 -0.015 0.000 0.980 20 G CA 1.239 46.324 45.100 -0.025 0.000 0.632 20 G HN 2.161 nan 8.290 nan 0.000 0.533 21 V N 2.807 122.710 119.914 -0.018 0.000 2.455 21 V HA 0.630 4.510 4.120 -0.400 0.000 0.273 21 V C 1.039 177.138 176.094 0.008 0.000 1.045 21 V CA 0.481 62.729 62.300 -0.087 0.000 0.976 21 V CB 0.935 32.538 31.823 -0.366 0.000 0.993 21 V HN 1.275 nan 8.190 nan 0.000 0.475 22 S N 6.277 121.973 115.700 -0.007 0.000 2.617 22 S HA 0.252 4.482 4.470 -0.400 0.000 0.259 22 S C 1.028 175.658 174.600 0.050 0.000 1.301 22 S CA -0.298 57.923 58.200 0.035 0.000 0.984 22 S CB 1.005 64.222 63.200 0.028 0.000 0.954 22 S HN 0.758 nan 8.310 nan 0.000 0.572 23 L N 0.685 121.908 121.223 0.001 0.000 2.109 23 L HA 0.071 4.170 4.340 -0.400 0.000 0.207 23 L C -0.839 175.889 176.870 -0.236 0.000 1.086 23 L CA 0.777 55.518 54.840 -0.164 0.000 0.760 23 L CB -1.087 40.694 42.059 -0.463 0.000 0.910 23 L HN 0.553 nan 8.230 nan 0.000 0.437 24 P HA -0.126 nan 4.420 nan 0.000 0.223 24 P C 1.050 178.319 177.300 -0.051 0.000 1.151 24 P CA 1.058 64.186 63.100 0.045 0.000 0.787 24 P CB 0.136 31.953 31.700 0.195 0.000 0.788 25 E N -1.716 118.426 120.200 -0.096 0.000 2.072 25 E HA -0.145 3.965 4.350 -0.400 0.000 0.190 25 E C 1.823 178.294 176.600 -0.215 0.000 0.982 25 E CA 0.949 57.225 56.400 -0.205 0.000 0.803 25 E CB -0.488 29.105 29.700 -0.178 0.000 0.755 25 E HN 0.353 nan 8.360 nan 0.000 0.453 26 W N 0.594 121.805 121.300 -0.148 0.000 2.363 26 W HA -0.154 4.243 4.660 -0.439 0.000 0.296 26 W C 2.208 178.602 176.519 -0.209 0.000 1.212 26 W CA 0.251 57.489 57.345 -0.180 0.000 1.260 26 W CB 0.020 29.375 29.460 -0.176 0.000 1.131 26 W HN -0.079 nan 8.180 nan 0.000 0.530 27 V N -0.862 119.062 119.914 0.016 0.000 2.453 27 V HA -0.307 3.573 4.120 -0.400 0.000 0.247 27 V C 2.069 178.051 176.094 -0.186 0.000 1.048 27 V CA 1.632 63.951 62.300 0.032 0.000 1.049 27 V CB -0.776 31.119 31.823 0.119 0.000 0.672 27 V HN 0.403 nan 8.190 nan 0.000 0.457 28 c N -0.019 118.185 118.600 -0.660 0.000 2.453 28 c HA -0.156 4.174 4.570 -0.400 0.000 0.277 28 c C 3.036 176.792 174.090 -0.556 0.000 1.262 28 c CA 1.930 57.402 56.329 -1.428 0.000 1.718 28 c CB -1.058 40.636 42.510 -1.361 0.000 2.031 28 c HN 0.628 nan 8.230 nan 0.000 0.480 29 T N 0.802 115.204 114.554 -0.254 0.000 2.652 29 T HA -0.194 3.916 4.350 -0.400 0.000 0.267 29 T C 1.816 176.529 174.700 0.022 0.000 1.039 29 T CA 2.654 64.727 62.100 -0.046 0.000 1.153 29 T CB -0.917 67.931 68.868 -0.034 0.000 0.863 29 T HN 0.857 nan 8.240 nan 0.000 0.428 30 T N 0.477 115.052 114.554 0.036 0.000 2.881 30 T HA -0.071 4.039 4.350 -0.400 0.000 0.270 30 T C 1.706 176.393 174.700 -0.020 0.000 1.068 30 T CA 0.717 62.836 62.100 0.031 0.000 1.131 30 T CB -0.674 68.163 68.868 -0.051 0.000 0.871 30 T HN 0.297 nan 8.240 nan 0.000 0.479 31 F N 2.494 122.255 119.950 -0.315 0.000 2.113 31 F HA 0.039 4.186 4.527 -0.634 0.000 0.297 31 F C 2.113 177.632 175.800 -0.468 0.000 1.103 31 F CA 0.985 58.534 58.000 -0.751 0.000 1.248 31 F CB -0.733 37.814 39.000 -0.756 0.000 0.999 31 F HN 0.263 nan 8.300 nan 0.000 0.475 32 H N -1.362 117.529 119.070 -0.299 0.000 2.546 32 H HA -0.012 4.494 4.556 -0.083 0.000 0.277 32 H C 1.931 177.153 175.328 -0.176 0.000 1.004 32 H CA 1.369 57.240 56.048 -0.295 0.000 1.231 32 H CB -0.030 29.663 29.762 -0.115 0.000 1.382 32 H HN 0.237 nan 8.280 nan 0.000 0.580 33 T N -1.163 113.389 114.554 -0.003 0.000 2.866 33 T HA -0.065 4.044 4.350 -0.400 0.000 0.250 33 T C 1.862 176.563 174.700 0.002 0.000 1.033 33 T CA 1.364 63.519 62.100 0.092 0.000 1.145 33 T CB 0.041 69.073 68.868 0.274 0.000 0.866 33 T HN 0.415 nan 8.240 nan 0.000 0.434 34 S N -0.598 115.064 115.700 -0.064 0.000 2.733 34 S HA 0.465 4.695 4.470 -0.400 0.000 0.247 34 S C 1.537 176.059 174.600 -0.130 0.000 1.043 34 S CA 0.478 58.640 58.200 -0.063 0.000 1.066 34 S CB 0.485 63.687 63.200 0.003 0.000 1.045 34 S HN 0.687 nan 8.310 nan 0.000 0.586 35 G N 1.217 109.828 108.800 -0.316 0.000 2.168 35 G HA2 -0.349 3.371 3.960 -0.400 0.000 0.257 35 G HA3 -0.349 3.371 3.960 -0.400 0.000 0.257 35 G C 0.383 175.236 174.900 -0.078 0.000 0.997 35 G CA 0.312 45.213 45.100 -0.331 0.000 0.708 35 G HN 0.785 nan 8.290 nan 0.000 0.520 36 Y N -2.125 118.201 120.300 0.043 0.000 4.907 36 Y HA -0.187 4.166 4.550 -0.328 0.000 0.246 36 Y C 0.920 176.825 175.900 0.007 0.000 0.968 36 Y CA 0.512 58.627 58.100 0.025 0.000 1.961 36 Y CB -2.164 36.349 38.460 0.088 0.000 1.487 36 Y HN 0.618 nan 8.280 nan 0.000 0.575 37 D N 1.195 121.675 120.400 0.134 0.000 2.336 37 D HA 0.256 4.656 4.640 -0.400 0.000 0.249 37 D C 1.257 177.602 176.300 0.075 0.000 1.213 37 D CA 0.808 54.862 54.000 0.091 0.000 0.870 37 D CB 0.928 41.765 40.800 0.062 0.000 1.076 37 D HN 0.316 nan 8.370 nan 0.000 0.483 38 T N 1.127 115.726 114.554 0.075 0.000 3.025 38 T HA -0.168 3.942 4.350 -0.400 0.000 0.270 38 T C 1.080 175.848 174.700 0.114 0.000 1.126 38 T CA 0.998 63.147 62.100 0.081 0.000 1.105 38 T CB -0.084 68.827 68.868 0.072 0.000 0.884 38 T HN 0.472 nan 8.240 nan 0.000 0.522 39 Q N 0.617 120.478 119.800 0.101 0.000 2.165 39 Q HA 0.577 4.677 4.340 -0.400 0.000 0.245 39 Q C 0.066 176.124 176.000 0.096 0.000 0.841 39 Q CA -0.533 55.340 55.803 0.116 0.000 1.078 39 Q CB 0.814 29.609 28.738 0.095 0.000 1.169 39 Q HN 0.588 nan 8.270 nan 0.000 0.475 40 A N 1.241 124.112 122.820 0.085 0.000 2.524 40 A HA 0.318 4.398 4.320 -0.400 0.000 0.250 40 A C -0.260 177.346 177.584 0.036 0.000 1.078 40 A CA 0.350 52.417 52.037 0.051 0.000 0.761 40 A CB 0.089 19.114 19.000 0.041 0.000 1.012 40 A HN 0.441 nan 8.150 nan 0.000 0.500 41 I N 3.210 123.767 120.570 -0.023 0.000 2.478 41 I HA 0.348 4.278 4.170 -0.400 0.000 0.287 41 I C -1.021 175.026 176.117 -0.117 0.000 1.042 41 I CA -0.562 60.656 61.300 -0.136 0.000 1.067 41 I CB 2.169 40.084 38.000 -0.142 0.000 1.233 41 I HN 0.315 nan 8.210 nan 0.000 0.431 42 V N 5.764 125.593 119.914 -0.141 0.000 2.525 42 V HA 0.361 4.241 4.120 -0.400 0.000 0.299 42 V C -0.519 175.518 176.094 -0.095 0.000 1.034 42 V CA -0.599 61.649 62.300 -0.087 0.000 0.863 42 V CB 2.011 33.804 31.823 -0.050 0.000 0.999 42 V HN 0.699 nan 8.190 nan 0.000 0.423 43 Q N 3.866 123.625 119.800 -0.070 0.000 2.312 43 Q HA 0.500 4.600 4.340 -0.400 0.000 0.263 43 Q C 0.419 176.401 176.000 -0.031 0.000 0.995 43 Q CA -0.063 55.711 55.803 -0.049 0.000 0.853 43 Q CB 1.622 30.338 28.738 -0.038 0.000 1.300 43 Q HN 0.827 nan 8.270 nan 0.000 0.448 44 N N 2.508 121.195 118.700 -0.021 0.000 2.782 44 N HA 0.211 4.711 4.740 -0.400 0.000 0.244 44 N C 0.563 176.066 175.510 -0.012 0.000 1.029 44 N CA -0.342 52.697 53.050 -0.018 0.000 0.999 44 N CB 0.372 38.846 38.487 -0.023 0.000 1.634 44 N HN 0.516 nan 8.380 nan 0.000 0.478 45 N N -0.437 118.259 118.700 -0.007 0.000 3.085 45 N HA 0.050 4.550 4.740 -0.400 0.000 0.270 45 N C -0.417 175.096 175.510 0.006 0.000 1.319 45 N CA 0.007 53.055 53.050 -0.003 0.000 1.379 45 N CB 0.730 39.213 38.487 -0.007 0.000 0.903 45 N HN -0.081 nan 8.380 nan 0.000 1.080 46 D N 0.797 121.202 120.400 0.008 0.000 2.339 46 D HA 0.110 4.510 4.640 -0.400 0.000 0.217 46 D C -0.099 176.222 176.300 0.036 0.000 1.050 46 D CA 0.467 54.479 54.000 0.020 0.000 0.856 46 D CB 0.665 41.473 40.800 0.012 0.000 0.922 46 D HN 0.261 nan 8.370 nan 0.000 0.518 47 S N -1.030 114.689 115.700 0.031 0.000 2.564 47 S HA 0.580 4.809 4.470 -0.400 0.000 0.274 47 S C -0.454 174.167 174.600 0.034 0.000 1.124 47 S CA -0.712 57.520 58.200 0.053 0.000 0.869 47 S CB 2.495 65.736 63.200 0.069 0.000 1.105 47 S HN -0.171 nan 8.310 nan 0.000 0.472 48 T N 1.874 116.459 114.554 0.052 0.000 2.859 48 T HA 0.579 4.689 4.350 -0.400 0.000 0.281 48 T C -0.913 173.767 174.700 -0.033 0.000 1.005 48 T CA -0.712 61.356 62.100 -0.054 0.000 1.025 48 T CB 1.153 69.966 68.868 -0.092 0.000 0.977 48 T HN 0.710 nan 8.240 nan 0.000 0.458 49 E N 1.401 121.520 120.200 -0.135 0.000 2.199 49 E HA 0.389 4.499 4.350 -0.400 0.000 0.265 49 E C -1.334 175.214 176.600 -0.087 0.000 0.882 49 E CA -0.679 55.733 56.400 0.020 0.000 0.759 49 E CB 1.615 31.354 29.700 0.066 0.000 1.148 49 E HN 0.556 nan 8.360 nan 0.000 0.412 50 Y N 1.100 121.534 120.300 0.225 0.000 2.387 50 Y HA 0.532 4.842 4.550 -0.401 0.000 0.336 50 Y C 1.093 177.139 175.900 0.243 0.000 1.067 50 Y CA 0.155 58.402 58.100 0.245 0.000 1.114 50 Y CB 1.937 40.600 38.460 0.338 0.000 1.208 50 Y HN 0.806 nan 8.280 nan 0.000 0.458 51 G N 1.337 110.351 108.800 0.357 0.000 2.698 51 G HA2 -0.324 3.396 3.960 -0.400 0.000 0.233 51 G HA3 -0.324 3.396 3.960 -0.400 0.000 0.233 51 G C 0.478 175.470 174.900 0.154 0.000 1.352 51 G CA 0.092 45.346 45.100 0.257 0.000 0.879 51 G HN 0.836 nan 8.290 nan 0.000 0.567 52 L N -1.190 120.077 121.223 0.073 0.000 2.131 52 L HA 0.209 4.309 4.340 -0.400 0.000 0.210 52 L C 2.382 179.140 176.870 -0.187 0.000 1.092 52 L CA 2.267 57.045 54.840 -0.103 0.000 0.759 52 L CB -0.218 41.675 42.059 -0.278 0.000 0.903 52 L HN 0.487 nan 8.230 nan 0.000 0.435 53 F N -1.088 118.924 119.950 0.103 0.000 2.727 53 F HA 0.167 4.469 4.527 -0.375 0.000 0.302 53 F C 0.636 176.710 175.800 0.456 0.000 1.097 53 F CA -0.455 57.706 58.000 0.269 0.000 1.330 53 F CB 0.107 39.172 39.000 0.109 0.000 1.084 53 F HN -0.037 nan 8.300 nan 0.000 0.578 54 Q N 1.249 121.291 119.800 0.405 0.000 2.453 54 Q HA -0.192 3.908 4.340 -0.400 0.000 0.350 54 Q C -0.545 175.672 176.000 0.361 0.000 1.447 54 Q CA 0.665 56.660 55.803 0.320 0.000 0.968 54 Q CB -1.900 26.983 28.738 0.241 0.000 1.175 54 Q HN 0.467 nan 8.270 nan 0.000 0.354 55 I N 2.039 122.815 120.570 0.342 0.000 2.325 55 I HA 0.091 4.021 4.170 -0.400 0.000 0.291 55 I C 0.989 177.400 176.117 0.490 0.000 1.019 55 I CA -0.695 60.792 61.300 0.312 0.000 1.302 55 I CB 0.855 38.906 38.000 0.084 0.000 1.401 55 I HN 0.294 nan 8.210 nan 0.000 0.485 56 N N 4.869 123.884 118.700 0.525 0.000 2.525 56 N HA 0.015 4.515 4.740 -0.400 0.000 0.271 56 N C 0.472 176.250 175.510 0.446 0.000 1.194 56 N CA -0.608 52.709 53.050 0.444 0.000 0.964 56 N CB 0.419 39.107 38.487 0.335 0.000 1.126 56 N HN 0.570 nan 8.380 nan 0.000 0.452 57 N N 0.904 119.829 118.700 0.375 0.000 2.434 57 N HA -0.071 4.429 4.740 -0.400 0.000 0.196 57 N C 0.510 176.120 175.510 0.166 0.000 1.183 57 N CA 0.480 53.701 53.050 0.285 0.000 0.849 57 N CB 0.135 38.816 38.487 0.324 0.000 0.992 57 N HN 0.687 nan 8.380 nan 0.000 0.460 58 K N -0.143 120.346 120.400 0.147 0.000 2.099 58 K HA 0.189 4.269 4.320 -0.400 0.000 0.203 58 K C 0.861 177.439 176.600 -0.037 0.000 1.047 58 K CA 0.620 56.945 56.287 0.063 0.000 0.963 58 K CB 0.262 32.800 32.500 0.063 0.000 0.759 58 K HN 0.051 nan 8.250 nan 0.000 0.451 59 I N -1.530 118.958 120.570 -0.137 0.000 3.971 59 I HA 0.005 3.935 4.170 -0.400 0.000 0.303 59 I C 1.278 177.079 176.117 -0.527 0.000 1.233 59 I CA 0.489 61.506 61.300 -0.472 0.000 1.346 59 I CB -0.775 36.670 38.000 -0.924 0.000 1.273 59 I HN 0.225 nan 8.210 nan 0.000 0.448 60 W N 1.754 123.112 121.300 0.097 0.000 2.630 60 W HA 0.104 4.529 4.660 -0.392 0.000 0.271 60 W C 1.202 177.787 176.519 0.110 0.000 1.244 60 W CA 0.056 57.460 57.345 0.097 0.000 1.353 60 W CB -0.164 29.352 29.460 0.094 0.000 1.080 60 W HN 0.144 nan 8.180 nan 0.000 0.594 61 c N -0.738 118.029 118.600 0.278 0.000 3.080 61 c HA 0.739 5.069 4.570 -0.400 0.000 0.307 61 c C -0.401 173.703 174.090 0.023 0.000 1.311 61 c CA -1.745 54.656 56.329 0.120 0.000 1.533 61 c CB 1.211 43.751 42.510 0.050 0.000 1.970 61 c HN -0.081 nan 8.230 nan 0.000 0.467 62 K N 1.202 121.567 120.400 -0.058 0.000 2.276 62 K HA 0.556 4.636 4.320 -0.400 0.000 0.283 62 K C -0.849 175.693 176.600 -0.097 0.000 1.044 62 K CA 0.502 56.749 56.287 -0.066 0.000 0.944 62 K CB 0.333 32.788 32.500 -0.075 0.000 1.012 62 K HN 0.854 nan 8.250 nan 0.000 0.472 63 D N 1.952 122.324 120.400 -0.046 0.000 2.649 63 D HA 0.208 4.608 4.640 -0.400 0.000 0.249 63 D C -0.199 176.089 176.300 -0.020 0.000 1.112 63 D CA -0.396 53.589 54.000 -0.025 0.000 0.850 63 D CB 1.297 42.139 40.800 0.070 0.000 1.399 63 D HN 0.494 nan 8.370 nan 0.000 0.503 64 D N 1.956 122.345 120.400 -0.019 0.000 2.384 64 D HA -0.152 4.247 4.640 -0.400 0.000 0.222 64 D C 0.658 176.953 176.300 -0.008 0.000 0.976 64 D CA 0.862 54.851 54.000 -0.018 0.000 0.915 64 D CB 0.359 41.152 40.800 -0.012 0.000 0.896 64 D HN 0.559 nan 8.370 nan 0.000 0.523 65 Q N -0.145 119.662 119.800 0.011 0.000 2.089 65 Q HA 0.214 4.314 4.340 -0.400 0.000 0.248 65 Q C -0.451 175.552 176.000 0.006 0.000 0.828 65 Q CA -0.489 55.320 55.803 0.011 0.000 1.102 65 Q CB 0.335 29.095 28.738 0.037 0.000 1.221 65 Q HN -0.159 nan 8.270 nan 0.000 0.455 66 N N 0.923 119.610 118.700 -0.021 0.000 2.827 66 N HA 0.222 4.722 4.740 -0.400 0.000 0.240 66 N C -2.523 172.917 175.510 -0.117 0.000 1.352 66 N CA -1.461 51.565 53.050 -0.040 0.000 0.760 66 N CB 1.555 40.069 38.487 0.045 0.000 1.426 66 N HN -0.077 nan 8.380 nan 0.000 0.561 67 P HA 0.027 nan 4.420 nan 0.000 0.236 67 P C 0.411 177.551 177.300 -0.266 0.000 1.177 67 P CA 0.729 63.660 63.100 -0.281 0.000 0.773 67 P CB 0.152 31.665 31.700 -0.312 0.000 0.878 68 H N -0.810 118.257 119.070 -0.005 0.000 2.556 68 H HA 0.110 4.425 4.556 -0.401 0.000 0.268 68 H C 0.930 176.246 175.328 -0.021 0.000 0.996 68 H CA 0.181 56.222 56.048 -0.013 0.000 1.157 68 H CB -0.428 29.328 29.762 -0.010 0.000 1.355 68 H HN 0.138 nan 8.280 nan 0.000 0.597 69 S N 0.579 116.309 115.700 0.049 0.000 2.563 69 S HA -0.004 4.226 4.470 -0.400 0.000 0.284 69 S C 1.333 175.926 174.600 -0.012 0.000 1.331 69 S CA -0.141 58.069 58.200 0.018 0.000 1.047 69 S CB 0.709 63.917 63.200 0.012 0.000 0.859 69 S HN 0.321 nan 8.310 nan 0.000 0.514 70 S N 2.893 118.560 115.700 -0.055 0.000 2.478 70 S HA 0.049 4.279 4.470 -0.400 0.000 0.222 70 S C 0.844 175.403 174.600 -0.068 0.000 1.008 70 S CA 0.400 58.551 58.200 -0.082 0.000 0.928 70 S CB -0.540 62.565 63.200 -0.159 0.000 0.781 70 S HN 0.926 nan 8.310 nan 0.000 0.518 71 N N 1.144 119.815 118.700 -0.048 0.000 2.714 71 N HA -0.183 4.316 4.740 -0.400 0.000 0.252 71 N C 0.389 175.910 175.510 0.019 0.000 1.014 71 N CA 0.203 53.254 53.050 0.000 0.000 0.735 71 N CB -1.904 36.578 38.487 -0.008 0.000 0.924 71 N HN 0.497 nan 8.380 nan 0.000 0.540 72 I N -1.235 119.334 120.570 -0.001 0.000 2.335 72 I HA -0.308 3.622 4.170 -0.400 0.000 0.251 72 I C 2.044 178.265 176.117 0.174 0.000 1.129 72 I CA 1.156 62.488 61.300 0.053 0.000 1.402 72 I CB -0.286 37.686 38.000 -0.046 0.000 1.069 72 I HN 0.437 nan 8.210 nan 0.000 0.424 73 c N 0.488 119.240 118.600 0.253 0.000 2.522 73 c HA 0.049 4.378 4.570 -0.400 0.000 0.271 73 c C 1.434 175.595 174.090 0.117 0.000 1.425 73 c CA -0.034 56.429 56.329 0.223 0.000 1.751 73 c CB -1.922 40.779 42.510 0.319 0.000 1.775 73 c HN 0.582 nan 8.230 nan 0.000 0.557 74 N N 0.335 119.079 118.700 0.073 0.000 2.725 74 N HA -0.193 4.307 4.740 -0.400 0.000 0.249 74 N C -0.445 175.058 175.510 -0.012 0.000 1.103 74 N CA 0.861 53.924 53.050 0.022 0.000 0.707 74 N CB -0.732 37.768 38.487 0.021 0.000 1.043 74 N HN 0.627 nan 8.380 nan 0.000 0.553 75 I N -0.884 119.664 120.570 -0.038 0.000 3.174 75 I HA 0.288 4.218 4.170 -0.400 0.000 0.313 75 I C -0.219 175.768 176.117 -0.217 0.000 1.155 75 I CA -0.664 60.559 61.300 -0.129 0.000 0.977 75 I CB 2.190 40.096 38.000 -0.156 0.000 1.248 75 I HN -0.043 nan 8.210 nan 0.000 0.453 76 S N 2.359 117.891 115.700 -0.281 0.000 2.537 76 S HA 0.177 4.407 4.470 -0.400 0.000 0.275 76 S C 0.940 175.206 174.600 -0.556 0.000 1.272 76 S CA -0.654 57.358 58.200 -0.314 0.000 1.050 76 S CB 0.886 63.947 63.200 -0.232 0.000 0.961 76 S HN 0.773 nan 8.310 nan 0.000 0.496 77 c N 3.294 121.544 118.600 -0.582 0.000 2.410 77 c HA -0.081 4.248 4.570 -0.400 0.000 0.281 77 c C 1.994 175.591 174.090 -0.822 0.000 1.318 77 c CA 1.064 56.868 56.329 -0.875 0.000 1.776 77 c CB -1.645 40.122 42.510 -1.238 0.000 1.942 77 c HN 0.991 nan 8.230 nan 0.000 0.508 78 D N 0.940 121.015 120.400 -0.542 0.000 2.264 78 D HA -0.132 4.268 4.640 -0.400 0.000 0.208 78 D C 1.726 177.921 176.300 -0.175 0.000 0.966 78 D CA 0.830 54.674 54.000 -0.260 0.000 0.864 78 D CB -0.587 40.123 40.800 -0.149 0.000 0.933 78 D HN 0.401 nan 8.370 nan 0.000 0.499 79 K N -0.613 119.605 120.400 -0.303 0.000 2.515 79 K HA -0.007 4.073 4.320 -0.400 0.000 0.196 79 K C 0.352 176.953 176.600 0.003 0.000 1.038 79 K CA 0.322 56.497 56.287 -0.186 0.000 0.967 79 K CB -0.028 32.322 32.500 -0.249 0.000 0.780 79 K HN 0.205 nan 8.250 nan 0.000 0.483 80 F N -0.157 119.792 119.950 -0.002 0.000 2.727 80 F HA 0.154 4.446 4.527 -0.391 0.000 0.302 80 F C 1.341 177.207 175.800 0.110 0.000 1.097 80 F CA 0.033 58.074 58.000 0.068 0.000 1.330 80 F CB -0.052 39.014 39.000 0.110 0.000 1.084 80 F HN -0.112 nan 8.300 nan 0.000 0.578 81 L N -0.346 121.022 121.223 0.241 0.000 2.640 81 L HA 0.113 4.213 4.340 -0.400 0.000 0.230 81 L C 0.531 177.482 176.870 0.136 0.000 1.123 81 L CA -0.239 54.724 54.840 0.205 0.000 0.900 81 L CB -0.352 41.826 42.059 0.198 0.000 1.146 81 L HN -0.014 nan 8.230 nan 0.000 0.484 82 D N -1.273 119.198 120.400 0.117 0.000 2.478 82 D HA -0.042 4.357 4.640 -0.400 0.000 0.274 82 D C 0.753 177.102 176.300 0.081 0.000 1.234 82 D CA -0.343 53.706 54.000 0.081 0.000 1.069 82 D CB 0.339 41.173 40.800 0.057 0.000 1.113 82 D HN 0.048 nan 8.370 nan 0.000 0.571 83 D N -1.858 118.577 120.400 0.058 0.000 2.323 83 D HA -0.095 4.305 4.640 -0.400 0.000 0.209 83 D C -0.315 176.010 176.300 0.042 0.000 0.973 83 D CA 0.032 54.060 54.000 0.046 0.000 0.874 83 D CB -0.188 40.632 40.800 0.033 0.000 0.930 83 D HN 0.317 nan 8.370 nan 0.000 0.521 84 D N 0.760 121.189 120.400 0.047 0.000 2.313 84 D HA 0.153 4.553 4.640 -0.400 0.000 0.239 84 D C 0.829 177.164 176.300 0.059 0.000 1.142 84 D CA -0.441 53.583 54.000 0.040 0.000 0.847 84 D CB 1.192 42.011 40.800 0.032 0.000 1.082 84 D HN 0.002 nan 8.370 nan 0.000 0.480 85 L N 3.051 124.298 121.223 0.041 0.000 2.629 85 L HA 0.071 4.170 4.340 -0.400 0.000 0.230 85 L C 1.873 178.744 176.870 0.002 0.000 1.151 85 L CA -0.048 54.821 54.840 0.049 0.000 0.924 85 L CB -0.097 41.992 42.059 0.051 0.000 1.137 85 L HN 0.376 nan 8.230 nan 0.000 0.457 86 T N 0.467 115.021 114.554 -0.001 0.000 2.674 86 T HA -0.169 3.941 4.350 -0.400 0.000 0.265 86 T C 1.491 176.169 174.700 -0.037 0.000 1.039 86 T CA 2.068 64.150 62.100 -0.030 0.000 1.150 86 T CB -0.145 68.714 68.868 -0.016 0.000 0.864 86 T HN 0.563 nan 8.240 nan 0.000 0.427 87 D N 1.191 121.606 120.400 0.024 0.000 2.234 87 D HA -0.056 4.344 4.640 -0.400 0.000 0.205 87 D C 1.356 177.694 176.300 0.062 0.000 0.962 87 D CA 0.726 54.764 54.000 0.064 0.000 0.855 87 D CB -0.676 40.198 40.800 0.123 0.000 0.951 87 D HN 0.276 nan 8.370 nan 0.000 0.500 88 D N 0.436 120.840 120.400 0.007 0.000 2.097 88 D HA -0.113 4.287 4.640 -0.400 0.000 0.195 88 D C 1.872 177.872 176.300 -0.500 0.000 0.989 88 D CA 0.682 54.500 54.000 -0.304 0.000 0.827 88 D CB -0.276 40.446 40.800 -0.131 0.000 0.966 88 D HN 0.148 nan 8.370 nan 0.000 0.456 89 I N 0.153 120.483 120.570 -0.400 0.000 2.264 89 I HA -0.186 3.743 4.170 -0.400 0.000 0.248 89 I C 2.346 178.195 176.117 -0.446 0.000 1.111 89 I CA 0.728 61.717 61.300 -0.518 0.000 1.382 89 I CB -0.340 37.451 38.000 -0.349 0.000 1.060 89 I HN -0.055 nan 8.210 nan 0.000 0.418 90 V N -0.760 118.988 119.914 -0.277 0.000 2.358 90 V HA -0.331 3.549 4.120 -0.400 0.000 0.246 90 V C 2.555 178.513 176.094 -0.227 0.000 1.047 90 V CA 2.128 64.299 62.300 -0.215 0.000 1.035 90 V CB -0.086 31.679 31.823 -0.097 0.000 0.658 90 V HN 0.688 nan 8.190 nan 0.000 0.452 91 c N -0.537 117.935 118.600 -0.213 0.000 2.432 91 c HA -0.114 4.216 4.570 -0.400 0.000 0.277 91 c C 2.636 176.483 174.090 -0.405 0.000 1.249 91 c CA 1.466 57.671 56.329 -0.207 0.000 1.725 91 c CB -0.940 41.476 42.510 -0.156 0.000 2.028 91 c HN 0.466 nan 8.230 nan 0.000 0.477 92 V N 0.745 120.315 119.914 -0.572 0.000 2.688 92 V HA -0.209 3.670 4.120 -0.400 0.000 0.256 92 V C 2.402 178.224 176.094 -0.452 0.000 1.084 92 V CA 2.028 63.961 62.300 -0.611 0.000 1.103 92 V CB -0.675 30.487 31.823 -1.101 0.000 0.688 92 V HN 0.597 nan 8.190 nan 0.000 0.480 93 K N -0.402 119.714 120.400 -0.473 0.000 2.243 93 K HA -0.051 4.028 4.320 -0.400 0.000 0.201 93 K C 2.182 178.667 176.600 -0.192 0.000 1.051 93 K CA 0.710 56.708 56.287 -0.481 0.000 0.970 93 K CB -0.030 32.050 32.500 -0.699 0.000 0.755 93 K HN 0.368 nan 8.250 nan 0.000 0.465 94 K N 0.803 121.098 120.400 -0.176 0.000 2.103 94 K HA 0.028 4.108 4.320 -0.400 0.000 0.204 94 K C 1.891 178.435 176.600 -0.095 0.000 1.052 94 K CA 0.883 57.143 56.287 -0.044 0.000 0.945 94 K CB 0.074 32.595 32.500 0.035 0.000 0.722 94 K HN 0.035 nan 8.250 nan 0.000 0.443 95 I N 0.907 121.220 120.570 -0.428 0.000 2.226 95 I HA -0.282 3.648 4.170 -0.400 0.000 0.245 95 I C 1.961 177.986 176.117 -0.153 0.000 1.100 95 I CA 1.239 62.125 61.300 -0.691 0.000 1.374 95 I CB -0.259 37.069 38.000 -1.119 0.000 1.057 95 I HN 0.106 nan 8.210 nan 0.000 0.413 96 L N 0.198 121.414 121.223 -0.012 0.000 2.201 96 L HA -0.201 3.898 4.340 -0.400 0.000 0.212 96 L C 2.057 179.015 176.870 0.146 0.000 1.105 96 L CA 1.017 55.940 54.840 0.139 0.000 0.775 96 L CB -0.561 41.643 42.059 0.242 0.000 0.913 96 L HN 0.241 nan 8.230 nan 0.000 0.440 97 D N 0.206 120.691 120.400 0.141 0.000 2.097 97 D HA -0.134 4.266 4.640 -0.400 0.000 0.197 97 D C 2.199 178.577 176.300 0.129 0.000 0.984 97 D CA 1.260 55.346 54.000 0.143 0.000 0.826 97 D CB 0.139 41.023 40.800 0.141 0.000 0.973 97 D HN 0.280 nan 8.370 nan 0.000 0.460 98 K N -0.256 120.241 120.400 0.162 0.000 2.128 98 K HA 0.067 4.147 4.320 -0.400 0.000 0.202 98 K C 1.990 178.707 176.600 0.196 0.000 1.050 98 K CA 0.408 56.816 56.287 0.201 0.000 0.966 98 K CB 0.644 33.338 32.500 0.325 0.000 0.759 98 K HN -0.039 nan 8.250 nan 0.000 0.454 99 V N -0.325 119.714 119.914 0.207 0.000 2.806 99 V HA 0.236 4.116 4.120 -0.400 0.000 0.239 99 V C 0.777 176.954 176.094 0.138 0.000 1.113 99 V CA 0.690 63.107 62.300 0.194 0.000 1.137 99 V CB 0.450 32.440 31.823 0.279 0.000 0.865 99 V HN 0.567 nan 8.190 nan 0.000 0.482 100 G N -0.039 108.840 108.800 0.131 0.000 2.479 100 G HA2 -0.090 3.630 3.960 -0.400 0.000 0.686 100 G HA3 -0.090 3.630 3.960 -0.400 0.000 0.686 100 G C -0.073 174.928 174.900 0.168 0.000 1.295 100 G CA -0.145 45.023 45.100 0.113 0.000 0.922 100 G HN 0.141 nan 8.290 nan 0.000 0.582 101 I N 0.548 121.170 120.570 0.087 0.000 2.850 101 I HA -0.004 3.925 4.170 -0.400 0.000 0.266 101 I C 1.831 178.045 176.117 0.162 0.000 1.257 101 I CA 1.202 62.547 61.300 0.074 0.000 1.465 101 I CB -0.239 37.510 38.000 -0.418 0.000 1.091 101 I HN 0.464 nan 8.210 nan 0.000 0.467 102 N N -0.653 118.108 118.700 0.102 0.000 2.515 102 N HA -0.163 4.337 4.740 -0.400 0.000 0.191 102 N C 1.446 177.014 175.510 0.097 0.000 1.182 102 N CA 0.381 53.489 53.050 0.096 0.000 0.879 102 N CB -0.272 38.245 38.487 0.050 0.000 0.984 102 N HN 0.546 nan 8.380 nan 0.000 0.453 103 Y N 0.108 120.384 120.300 -0.041 0.000 2.293 103 Y HA -0.072 4.232 4.550 -0.411 0.000 0.291 103 Y C 0.364 176.029 175.900 -0.393 0.000 1.137 103 Y CA 0.855 58.780 58.100 -0.292 0.000 1.202 103 Y CB 0.129 38.204 38.460 -0.641 0.000 0.990 103 Y HN 0.001 nan 8.280 nan 0.000 0.537 104 W N 2.458 123.872 121.300 0.190 0.000 2.311 104 W HA 0.220 4.633 4.660 -0.412 0.000 0.317 104 W C 0.343 176.896 176.519 0.057 0.000 1.065 104 W CA -0.707 56.718 57.345 0.133 0.000 1.364 104 W CB 0.839 30.418 29.460 0.198 0.000 1.233 104 W HN 0.107 nan 8.180 nan 0.000 0.409 105 L N 3.083 124.370 121.223 0.107 0.000 2.201 105 L HA -0.154 3.945 4.340 -0.400 0.000 0.212 105 L C 2.390 179.312 176.870 0.087 0.000 1.105 105 L CA 1.079 55.958 54.840 0.065 0.000 0.775 105 L CB -0.914 41.139 42.059 -0.010 0.000 0.913 105 L HN 0.430 nan 8.230 nan 0.000 0.440 106 A N -0.805 122.087 122.820 0.119 0.000 2.070 106 A HA -0.237 3.843 4.320 -0.400 0.000 0.220 106 A C 2.232 179.836 177.584 0.033 0.000 1.159 106 A CA 1.195 53.262 52.037 0.051 0.000 0.656 106 A CB -0.814 18.246 19.000 0.101 0.000 0.800 106 A HN 0.461 nan 8.150 nan 0.000 0.453 107 H N 0.220 119.307 119.070 0.028 0.000 2.253 107 H HA -0.143 4.173 4.556 -0.401 0.000 0.296 107 H C 2.085 177.388 175.328 -0.043 0.000 1.074 107 H CA 2.237 58.261 56.048 -0.039 0.000 1.263 107 H CB -0.197 29.535 29.762 -0.050 0.000 1.363 107 H HN 0.504 nan 8.280 nan 0.000 0.489 108 K N 0.007 120.494 120.400 0.146 0.000 2.057 108 K HA -0.087 3.993 4.320 -0.400 0.000 0.207 108 K C 2.316 178.907 176.600 -0.014 0.000 1.049 108 K CA 1.050 57.383 56.287 0.077 0.000 0.931 108 K CB -0.087 32.469 32.500 0.092 0.000 0.714 108 K HN 0.296 nan 8.250 nan 0.000 0.440 109 A N 0.407 123.212 122.820 -0.024 0.000 1.897 109 A HA -0.046 4.034 4.320 -0.400 0.000 0.215 109 A C 1.774 179.307 177.584 -0.086 0.000 1.181 109 A CA 1.235 53.241 52.037 -0.051 0.000 0.620 109 A CB -0.079 18.888 19.000 -0.055 0.000 0.821 109 A HN 0.307 nan 8.150 nan 0.000 0.443 110 L N -2.518 118.628 121.223 -0.128 0.000 2.878 110 L HA 0.165 4.264 4.340 -0.400 0.000 0.253 110 L C 0.512 177.321 176.870 -0.102 0.000 1.135 110 L CA -0.088 54.665 54.840 -0.144 0.000 0.943 110 L CB 0.971 42.821 42.059 -0.348 0.000 1.307 110 L HN 0.323 nan 8.230 nan 0.000 0.545 111 c N -1.378 117.108 118.600 -0.191 0.000 2.976 111 c HA 0.272 4.602 4.570 -0.400 0.000 0.274 111 c C 1.941 175.801 174.090 -0.383 0.000 1.487 111 c CA -0.254 55.910 56.329 -0.275 0.000 1.789 111 c CB -0.404 41.882 42.510 -0.373 0.000 2.771 111 c HN 0.282 nan 8.230 nan 0.000 0.551 112 S N 1.398 116.928 115.700 -0.283 0.000 2.524 112 S HA 0.058 4.288 4.470 -0.400 0.000 0.215 112 S C 0.580 175.130 174.600 -0.083 0.000 0.986 112 S CA 0.400 58.467 58.200 -0.222 0.000 0.911 112 S CB 0.065 63.185 63.200 -0.133 0.000 0.805 112 S HN 0.827 nan 8.310 nan 0.000 0.501 113 E N 0.911 121.085 120.200 -0.044 0.000 2.317 113 E HA 0.384 4.493 4.350 -0.400 0.000 0.270 113 E C -1.135 175.500 176.600 0.057 0.000 0.885 113 E CA -0.782 55.623 56.400 0.009 0.000 0.760 113 E CB 0.595 30.299 29.700 0.007 0.000 1.227 113 E HN -0.069 nan 8.360 nan 0.000 0.434 114 K N 2.258 122.699 120.400 0.069 0.000 3.653 114 K HA -0.151 3.928 4.320 -0.400 0.000 0.275 114 K C 0.301 177.008 176.600 0.177 0.000 0.962 114 K CA 0.477 56.823 56.287 0.098 0.000 0.773 114 K CB -1.517 31.035 32.500 0.087 0.000 1.463 114 K HN 0.546 nan 8.250 nan 0.000 0.450 115 L N -0.100 121.232 121.223 0.181 0.000 2.591 115 L HA -0.026 4.074 4.340 -0.400 0.000 0.228 115 L C 1.821 178.865 176.870 0.291 0.000 1.133 115 L CA 0.183 55.206 54.840 0.304 0.000 0.880 115 L CB -0.048 42.123 42.059 0.187 0.000 1.033 115 L HN 0.309 nan 8.230 nan 0.000 0.450 116 D N 0.690 121.184 120.400 0.157 0.000 2.219 116 D HA -0.196 4.204 4.640 -0.400 0.000 0.205 116 D C 1.986 178.296 176.300 0.016 0.000 0.970 116 D CA 1.099 55.153 54.000 0.088 0.000 0.851 116 D CB 0.226 41.053 40.800 0.046 0.000 0.943 116 D HN 0.596 nan 8.370 nan 0.000 0.488 117 Q N -0.533 119.214 119.800 -0.089 0.000 2.472 117 Q HA -0.119 3.981 4.340 -0.400 0.000 0.208 117 Q C 0.839 176.565 176.000 -0.457 0.000 0.958 117 Q CA 0.497 56.114 55.803 -0.310 0.000 0.932 117 Q CB -0.381 28.086 28.738 -0.452 0.000 1.007 117 Q HN 0.324 nan 8.270 nan 0.000 0.508 118 W N 1.353 122.701 121.300 0.080 0.000 3.325 118 W HA 0.391 4.971 4.660 -0.133 0.000 0.370 118 W C -0.294 176.372 176.519 0.245 0.000 1.169 118 W CA -0.661 56.767 57.345 0.139 0.000 1.874 118 W CB 0.387 29.933 29.460 0.144 0.000 1.076 118 W HN -0.015 nan 8.180 nan 0.000 0.684 119 L N 0.277 121.636 121.223 0.227 0.000 2.379 119 L HA 0.413 4.513 4.340 -0.400 0.000 0.269 119 L C -0.049 176.748 176.870 -0.122 0.000 1.084 119 L CA -0.331 54.586 54.840 0.127 0.000 0.802 119 L CB 1.112 43.210 42.059 0.065 0.000 1.175 119 L HN -0.213 nan 8.230 nan 0.000 0.448 120 c N 2.000 120.313 118.600 -0.478 0.000 2.571 120 c HA 0.189 4.519 4.570 -0.400 0.000 0.343 120 c C 0.198 174.014 174.090 -0.456 0.000 1.082 120 c CA -0.756 55.291 56.329 -0.470 0.000 1.339 120 c CB 0.782 42.970 42.510 -0.537 0.000 1.893 120 c HN 0.741 nan 8.230 nan 0.000 0.445 121 E N 4.109 124.158 120.200 -0.251 0.000 3.012 121 E HA 0.275 4.384 4.350 -0.400 0.000 0.228 121 E C -0.233 176.285 176.600 -0.137 0.000 1.184 121 E CA 0.150 56.441 56.400 -0.181 0.000 1.407 121 E CB 0.088 29.716 29.700 -0.119 0.000 1.438 121 E HN 0.694 nan 8.360 nan 0.000 0.435 122 K N 0.000 120.309 120.400 -0.152 0.000 2.780 122 K HA 0.000 4.080 4.320 -0.400 0.000 0.191 122 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 122 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543