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 2p1n_1_D DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVX XXXXXNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHXX XXXXXXXXXX XXXXXXXXXX XWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.605 176.600 0.009 0.000 0.988 5 K CA 0.000 56.291 56.287 0.007 0.000 0.838 5 K CB 0.000 32.501 32.500 0.002 0.000 1.064 6 I N 2.569 123.148 120.570 0.014 0.000 2.569 6 I HA 0.400 4.570 4.170 0.000 0.000 0.296 6 I C -0.507 175.630 176.117 0.033 0.000 1.028 6 I CA -1.175 60.134 61.300 0.016 0.000 1.082 6 I CB 1.874 39.878 38.000 0.006 0.000 1.264 6 I HN -0.114 nan 8.210 nan 0.000 0.429 7 V N 6.381 126.317 119.914 0.037 0.000 2.384 7 V HA 0.482 4.602 4.120 0.000 0.000 0.287 7 V C -0.017 176.118 176.094 0.069 0.000 1.020 7 V CA -0.636 61.700 62.300 0.060 0.000 0.850 7 V CB 1.568 33.419 31.823 0.048 0.000 0.987 7 V HN 0.407 nan 8.190 nan 0.000 0.436 8 L N 4.843 126.131 121.223 0.108 0.000 2.317 8 L HA 0.665 5.005 4.340 0.000 0.000 0.281 8 L C -0.221 176.747 176.870 0.163 0.000 1.024 8 L CA -0.729 54.166 54.840 0.092 0.000 0.810 8 L CB 1.441 43.516 42.059 0.027 0.000 1.240 8 L HN 0.502 nan 8.230 nan 0.000 0.427 9 K N 1.366 121.837 120.400 0.118 0.000 2.270 9 K HA 0.475 4.795 4.320 0.000 0.000 0.255 9 K C -0.237 176.437 176.600 0.123 0.000 0.936 9 K CA -0.555 55.823 56.287 0.152 0.000 0.809 9 K CB 2.204 34.765 32.500 0.102 0.000 1.131 9 K HN 0.741 nan 8.250 nan 0.000 0.427 10 S N 0.189 115.988 115.700 0.164 0.000 2.652 10 S HA 0.064 4.534 4.470 0.000 0.000 0.267 10 S C 1.144 175.796 174.600 0.087 0.000 1.201 10 S CA -0.144 58.117 58.200 0.101 0.000 0.996 10 S CB 1.044 64.327 63.200 0.138 0.000 1.054 10 S HN 0.617 nan 8.310 nan 0.000 0.561 11 S N -0.677 115.064 115.700 0.068 0.000 2.561 11 S HA 0.043 4.514 4.470 0.000 0.000 0.225 11 S C -0.155 174.474 174.600 0.049 0.000 0.977 11 S CA 0.348 58.580 58.200 0.053 0.000 0.926 11 S CB -0.893 62.328 63.200 0.036 0.000 0.769 11 S HN 0.809 nan 8.310 nan 0.000 0.533 12 D N -0.146 120.291 120.400 0.063 0.000 3.008 12 D HA 0.512 5.153 4.640 0.000 0.000 0.312 12 D C 1.091 177.430 176.300 0.064 0.000 1.361 12 D CA -0.112 53.921 54.000 0.055 0.000 0.858 12 D CB -0.016 40.813 40.800 0.048 0.000 1.098 12 D HN 0.252 nan 8.370 nan 0.000 0.482 13 G N 0.150 108.991 108.800 0.067 0.000 2.267 13 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 13 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 13 G C 0.152 175.092 174.900 0.067 0.000 0.998 13 G CA -0.002 45.133 45.100 0.057 0.000 0.620 13 G HN 0.459 nan 8.290 nan 0.000 0.529 14 E N 0.708 120.965 120.200 0.095 0.000 2.283 14 E HA 0.568 4.918 4.350 0.000 0.000 0.271 14 E C 0.246 176.917 176.600 0.119 0.000 1.031 14 E CA 0.191 56.629 56.400 0.062 0.000 0.868 14 E CB 1.597 31.326 29.700 0.047 0.000 1.094 14 E HN 0.556 nan 8.360 nan 0.000 0.401 15 S N 1.129 116.836 115.700 0.011 0.000 2.599 15 S HA 0.705 5.175 4.470 0.000 0.000 0.287 15 S C -1.132 173.448 174.600 -0.034 0.000 1.105 15 S CA -0.800 57.461 58.200 0.103 0.000 0.899 15 S CB 0.897 64.141 63.200 0.073 0.000 1.100 15 S HN 0.357 nan 8.310 nan 0.000 0.482 16 F N 0.373 120.330 119.950 0.012 0.000 2.569 16 F HA 0.538 5.065 4.527 0.000 0.000 0.312 16 F C 0.069 175.874 175.800 0.008 0.000 1.109 16 F CA -0.464 57.543 58.000 0.012 0.000 0.919 16 F CB 2.378 41.387 39.000 0.015 0.000 1.211 16 F HN 0.747 nan 8.300 nan 0.000 0.446 17 E N 3.088 123.373 120.200 0.142 0.000 2.155 17 E HA 0.617 4.967 4.350 0.000 0.000 0.264 17 E C -1.548 175.102 176.600 0.083 0.000 0.886 17 E CA -0.644 55.807 56.400 0.085 0.000 0.752 17 E CB 1.831 31.552 29.700 0.035 0.000 1.133 17 E HN 0.491 nan 8.360 nan 0.000 0.414 18 V N 0.742 120.697 119.914 0.067 0.000 2.823 18 V HA 0.514 4.634 4.120 0.000 0.000 0.312 18 V C -0.255 175.854 176.094 0.025 0.000 1.072 18 V CA -1.130 61.201 62.300 0.050 0.000 0.937 18 V CB 1.730 33.582 31.823 0.048 0.000 1.013 18 V HN 0.587 nan 8.190 nan 0.000 0.430 19 E N 2.205 122.414 120.200 0.015 0.000 2.413 19 E HA 0.036 4.386 4.350 0.000 0.000 0.263 19 E C 1.028 177.627 176.600 -0.002 0.000 1.015 19 E CA 0.332 56.734 56.400 0.004 0.000 0.916 19 E CB 0.863 30.562 29.700 -0.002 0.000 0.947 19 E HN 0.877 nan 8.360 nan 0.000 0.440 20 E N 3.341 123.538 120.200 -0.006 0.000 2.187 20 E HA -0.324 4.026 4.350 0.000 0.000 0.199 20 E C 1.585 178.173 176.600 -0.020 0.000 1.004 20 E CA 1.722 58.114 56.400 -0.013 0.000 0.813 20 E CB -0.052 29.640 29.700 -0.014 0.000 0.736 20 E HN 0.604 nan 8.360 nan 0.000 0.468 21 A N 1.162 123.970 122.820 -0.020 0.000 1.865 21 A HA -0.140 4.180 4.320 0.000 0.000 0.217 21 A C 2.653 180.221 177.584 -0.027 0.000 1.191 21 A CA 1.887 53.908 52.037 -0.026 0.000 0.623 21 A CB -0.959 18.026 19.000 -0.025 0.000 0.826 21 A HN 0.197 nan 8.150 nan 0.000 0.444 22 V N 0.010 119.911 119.914 -0.022 0.000 2.250 22 V HA -0.346 3.774 4.120 0.000 0.000 0.250 22 V C 3.056 179.137 176.094 -0.023 0.000 1.060 22 V CA 2.307 64.595 62.300 -0.020 0.000 1.030 22 V CB -1.361 30.457 31.823 -0.009 0.000 0.643 22 V HN 0.649 nan 8.190 nan 0.000 0.445 23 A N -0.747 122.060 122.820 -0.023 0.000 1.972 23 A HA -0.122 4.198 4.320 0.000 0.000 0.219 23 A C 2.092 179.644 177.584 -0.052 0.000 1.169 23 A CA 1.663 53.679 52.037 -0.034 0.000 0.635 23 A CB -0.501 18.483 19.000 -0.027 0.000 0.810 23 A HN 0.549 nan 8.150 nan 0.000 0.446 24 L N -1.006 120.186 121.223 -0.053 0.000 2.599 24 L HA 0.018 4.358 4.340 0.000 0.000 0.230 24 L C 2.055 178.884 176.870 -0.067 0.000 1.141 24 L CA 0.282 55.079 54.840 -0.071 0.000 0.877 24 L CB -0.143 41.875 42.059 -0.069 0.000 1.009 24 L HN 0.308 nan 8.230 nan 0.000 0.447 25 E N 0.023 120.194 120.200 -0.049 0.000 2.153 25 E HA -0.135 4.215 4.350 0.000 0.000 0.194 25 E C 1.140 177.713 176.600 -0.045 0.000 0.988 25 E CA 0.487 56.865 56.400 -0.037 0.000 0.811 25 E CB 0.139 29.829 29.700 -0.017 0.000 0.746 25 E HN 0.210 nan 8.360 nan 0.000 0.466 26 S N -0.252 115.409 115.700 -0.064 0.000 2.499 26 S HA 0.058 4.528 4.470 0.000 0.000 0.275 26 S C 0.683 175.225 174.600 -0.098 0.000 1.257 26 S CA -0.360 57.789 58.200 -0.085 0.000 1.050 26 S CB 1.067 64.198 63.200 -0.115 0.000 0.937 26 S HN 0.124 nan 8.310 nan 0.000 0.490 27 Q N 2.880 122.635 119.800 -0.075 0.000 2.311 27 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 27 Q C 1.927 177.911 176.000 -0.026 0.000 0.954 27 Q CA 1.373 57.125 55.803 -0.084 0.000 0.885 27 Q CB -0.116 28.637 28.738 0.025 0.000 0.963 27 Q HN 0.845 nan 8.270 nan 0.000 0.471 28 T N 1.113 115.642 114.554 -0.041 0.000 2.652 28 T HA -0.173 4.177 4.350 0.000 0.000 0.267 28 T C 1.645 176.299 174.700 -0.077 0.000 1.039 28 T CA 1.229 63.291 62.100 -0.064 0.000 1.153 28 T CB -0.149 68.576 68.868 -0.240 0.000 0.863 28 T HN 0.173 nan 8.240 nan 0.000 0.428 29 I N 2.005 122.500 120.570 -0.125 0.000 2.087 29 I HA -0.240 3.930 4.170 0.000 0.000 0.240 29 I C 3.009 179.066 176.117 -0.101 0.000 1.054 29 I CA 1.707 62.946 61.300 -0.101 0.000 1.311 29 I CB -1.904 36.038 38.000 -0.097 0.000 1.024 29 I HN 0.222 nan 8.210 nan 0.000 0.402 30 A N 0.019 122.734 122.820 -0.174 0.000 1.971 30 A HA -0.265 4.056 4.320 0.000 0.000 0.222 30 A C 2.121 179.556 177.584 -0.248 0.000 1.182 30 A CA 2.156 54.037 52.037 -0.260 0.000 0.649 30 A CB -0.944 17.806 19.000 -0.416 0.000 0.818 30 A HN 0.577 nan 8.150 nan 0.000 0.458 31 H N -2.383 116.669 119.070 -0.029 0.000 2.553 31 H HA 0.224 4.781 4.556 0.000 0.000 0.276 31 H C 2.063 177.381 175.328 -0.016 0.000 0.979 31 H CA 0.923 56.959 56.048 -0.020 0.000 1.268 31 H CB -0.184 29.566 29.762 -0.020 0.000 1.450 31 H HN 0.511 nan 8.280 nan 0.000 0.527 32 M N 0.511 120.156 119.600 0.074 0.000 2.080 32 M HA -0.113 4.367 4.480 0.000 0.000 0.260 32 M C 1.061 177.373 176.300 0.021 0.000 1.068 32 M CA 0.865 56.187 55.300 0.036 0.000 1.109 32 M CB 0.027 32.635 32.600 0.012 0.000 1.342 32 M HN -0.137 nan 8.290 nan 0.000 0.405 41 G N 0.899 109.711 108.800 0.021 0.000 3.239 41 G HA2 0.015 3.975 3.960 0.000 0.000 0.666 41 G HA3 0.015 3.975 3.960 0.000 0.000 0.666 41 G C -1.265 173.655 174.900 0.032 0.000 1.313 41 G CA -0.579 44.538 45.100 0.028 0.000 1.001 41 G HN 0.546 nan 8.290 nan 0.000 0.573 42 V N 5.300 125.233 119.914 0.031 0.000 2.415 42 V HA 0.380 4.500 4.120 0.000 0.000 0.267 42 V C -1.082 175.033 176.094 0.036 0.000 1.042 42 V CA -0.441 61.875 62.300 0.027 0.000 1.000 42 V CB 0.968 32.798 31.823 0.012 0.000 1.015 42 V HN 0.681 nan 8.190 nan 0.000 0.478 43 P HA 0.432 nan 4.420 nan 0.000 0.281 43 P C -0.781 176.562 177.300 0.072 0.000 1.264 43 P CA -0.552 62.582 63.100 0.056 0.000 0.824 43 P CB 1.402 33.133 31.700 0.052 0.000 1.092 44 L N 1.693 122.970 121.223 0.089 0.000 2.475 44 L HA 0.238 4.578 4.340 0.000 0.000 0.253 44 L C -1.720 175.245 176.870 0.159 0.000 1.483 44 L CA -1.403 53.523 54.840 0.143 0.000 0.869 44 L CB 1.886 43.998 42.059 0.087 0.000 1.086 44 L HN 0.191 nan 8.230 nan 0.000 0.514 45 P HA -0.072 nan 4.420 nan 0.000 0.236 45 P C 0.402 177.698 177.300 -0.006 0.000 1.172 45 P CA 0.994 64.124 63.100 0.051 0.000 0.759 45 P CB 0.297 32.012 31.700 0.025 0.000 0.843 46 N N -0.683 118.016 118.700 -0.002 0.000 2.205 46 N HA 0.081 4.821 4.740 0.000 0.000 0.201 46 N C -0.144 175.385 175.510 0.032 0.000 1.128 46 N CA 0.195 53.167 53.050 -0.130 0.000 0.867 46 N CB 1.286 39.379 38.487 -0.656 0.000 0.996 46 N HN 0.053 nan 8.380 nan 0.000 0.503 47 V N 1.508 121.494 119.914 0.121 0.000 2.313 47 V HA 0.221 4.341 4.120 0.000 0.000 0.278 47 V C 0.703 176.817 176.094 0.033 0.000 1.017 47 V CA -0.835 61.512 62.300 0.078 0.000 0.823 47 V CB 0.930 32.793 31.823 0.067 0.000 1.010 47 V HN -0.023 nan 8.190 nan 0.000 0.443 48 T N 4.002 118.572 114.554 0.025 0.000 2.746 48 T HA -0.126 4.224 4.350 0.000 0.000 0.267 48 T C 1.653 176.365 174.700 0.019 0.000 1.022 48 T CA 1.213 63.330 62.100 0.028 0.000 1.144 48 T CB 0.365 69.247 68.868 0.023 0.000 1.061 48 T HN 0.922 nan 8.240 nan 0.000 0.470 49 S N 3.180 118.926 115.700 0.077 0.000 2.377 49 S HA -0.184 4.286 4.470 0.000 0.000 0.224 49 S C 2.103 176.767 174.600 0.105 0.000 1.042 49 S CA 1.627 59.922 58.200 0.158 0.000 1.086 49 S CB -0.320 63.052 63.200 0.286 0.000 0.995 49 S HN 0.758 nan 8.310 nan 0.000 0.428 50 K N 0.086 120.542 120.400 0.092 0.000 2.090 50 K HA -0.248 4.072 4.320 0.000 0.000 0.218 50 K C 1.828 178.449 176.600 0.034 0.000 1.055 50 K CA 2.050 58.375 56.287 0.064 0.000 0.941 50 K CB -0.293 32.229 32.500 0.036 0.000 0.722 50 K HN 0.220 nan 8.250 nan 0.000 0.458 51 I N 0.739 121.312 120.570 0.004 0.000 2.585 51 I HA -0.119 4.051 4.170 0.000 0.000 0.254 51 I C 2.093 178.179 176.117 -0.051 0.000 1.129 51 I CA 0.558 61.852 61.300 -0.010 0.000 1.455 51 I CB -0.374 37.626 38.000 -0.000 0.000 1.111 51 I HN 0.236 nan 8.210 nan 0.000 0.433 52 L N 0.302 121.446 121.223 -0.132 0.000 2.081 52 L HA -0.283 4.057 4.340 0.000 0.000 0.212 52 L C 2.543 179.225 176.870 -0.313 0.000 1.080 52 L CA 1.746 56.403 54.840 -0.305 0.000 0.754 52 L CB -0.335 41.372 42.059 -0.586 0.000 0.893 52 L HN 0.289 nan 8.230 nan 0.000 0.433 53 A N -0.309 122.408 122.820 -0.173 0.000 1.865 53 A HA -0.228 4.092 4.320 0.000 0.000 0.217 53 A C 2.293 179.929 177.584 0.087 0.000 1.191 53 A CA 1.626 53.698 52.037 0.057 0.000 0.623 53 A CB -0.443 18.686 19.000 0.215 0.000 0.826 53 A HN 0.267 nan 8.150 nan 0.000 0.444 54 K N -0.298 120.156 120.400 0.090 0.000 1.991 54 K HA -0.112 4.208 4.320 0.000 0.000 0.212 54 K C 2.042 178.784 176.600 0.238 0.000 1.049 54 K CA 1.515 57.912 56.287 0.183 0.000 0.932 54 K CB -1.073 31.493 32.500 0.110 0.000 0.717 54 K HN 0.303 nan 8.250 nan 0.000 0.441 55 V N 2.471 122.455 119.914 0.116 0.000 2.370 55 V HA -0.281 3.839 4.120 0.000 0.000 0.252 55 V C 2.358 178.501 176.094 0.082 0.000 1.068 55 V CA 1.609 63.952 62.300 0.073 0.000 1.061 55 V CB -0.441 31.371 31.823 -0.018 0.000 0.656 55 V HN 0.255 nan 8.190 nan 0.000 0.455 56 I N -0.312 120.284 120.570 0.043 0.000 2.286 56 I HA -0.198 3.972 4.170 0.000 0.000 0.245 56 I C 2.536 178.705 176.117 0.085 0.000 1.104 56 I CA 1.753 63.081 61.300 0.047 0.000 1.397 56 I CB -0.826 37.206 38.000 0.054 0.000 1.072 56 I HN 0.489 nan 8.210 nan 0.000 0.417 57 E N 1.162 121.442 120.200 0.133 0.000 2.058 57 E HA -0.308 4.042 4.350 0.000 0.000 0.194 57 E C 2.392 179.039 176.600 0.078 0.000 0.997 57 E CA 1.787 58.271 56.400 0.140 0.000 0.801 57 E CB -0.357 29.482 29.700 0.231 0.000 0.746 57 E HN 0.509 nan 8.360 nan 0.000 0.450 58 Y N 0.602 120.849 120.300 -0.090 0.000 2.163 58 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 58 Y C 2.409 178.230 175.900 -0.131 0.000 1.136 58 Y CA 1.857 59.770 58.100 -0.310 0.000 1.147 58 Y CB -0.607 37.493 38.460 -0.600 0.000 0.987 58 Y HN 0.164 nan 8.280 nan 0.000 0.509 59 C N 1.409 120.746 119.300 0.062 0.000 2.411 59 C HA -0.157 4.303 4.460 0.000 0.000 0.279 59 C C 2.634 177.566 174.990 -0.096 0.000 1.288 59 C CA 1.371 60.367 59.018 -0.036 0.000 1.764 59 C CB -1.006 26.760 27.740 0.043 0.000 1.974 59 C HN 0.568 nan 8.230 nan 0.000 0.498 60 K N 0.261 120.623 120.400 -0.063 0.000 2.026 60 K HA -0.125 4.195 4.320 0.000 0.000 0.208 60 K C 2.408 178.934 176.600 -0.123 0.000 1.048 60 K CA 1.175 57.423 56.287 -0.064 0.000 0.929 60 K CB -0.254 32.232 32.500 -0.023 0.000 0.713 60 K HN 0.483 nan 8.250 nan 0.000 0.439 61 R N 0.610 121.000 120.500 -0.184 0.000 2.097 61 R HA -0.099 4.241 4.340 0.000 0.000 0.236 61 R C 1.085 177.151 176.300 -0.390 0.000 1.135 61 R CA 1.478 57.402 56.100 -0.294 0.000 0.934 61 R CB -0.708 29.362 30.300 -0.384 0.000 0.846 61 R HN 0.358 nan 8.270 nan 0.000 0.431 87 D N 0.973 121.089 120.400 -0.472 0.000 2.422 87 D HA 0.207 4.847 4.640 0.000 0.000 0.245 87 D C 0.872 177.299 176.300 0.211 0.000 1.102 87 D CA 1.680 55.515 54.000 -0.275 0.000 0.981 87 D CB -0.213 40.215 40.800 -0.620 0.000 0.877 87 D HN 0.450 nan 8.370 nan 0.000 0.522 88 A N -0.800 122.214 122.820 0.323 0.000 1.519 88 A HA 0.006 4.326 4.320 0.000 0.000 0.210 88 A C 1.605 179.336 177.584 0.246 0.000 1.889 88 A CA 0.641 52.875 52.037 0.329 0.000 1.478 88 A CB -0.362 18.902 19.000 0.440 0.000 1.432 88 A HN 0.158 nan 8.150 nan 0.000 0.340 89 D N 0.055 120.605 120.400 0.250 0.000 2.242 89 D HA -0.299 4.341 4.640 0.000 0.000 0.190 89 D C 1.459 177.862 176.300 0.172 0.000 1.012 89 D CA 2.533 56.645 54.000 0.185 0.000 0.875 89 D CB -0.378 40.538 40.800 0.193 0.000 0.922 89 D HN 0.457 nan 8.370 nan 0.000 0.448 90 F N -0.432 119.567 119.950 0.082 0.000 2.325 90 F HA 0.079 4.606 4.527 0.000 0.000 0.299 90 F C 1.862 177.693 175.800 0.051 0.000 1.090 90 F CA 0.749 58.787 58.000 0.063 0.000 1.392 90 F CB 0.061 39.106 39.000 0.074 0.000 1.053 90 F HN -0.006 nan 8.300 nan 0.000 0.521 91 M N 0.346 120.012 119.600 0.110 0.000 2.465 91 M HA 0.079 4.559 4.480 0.000 0.000 0.249 91 M C 0.316 176.592 176.300 -0.040 0.000 1.130 91 M CA 0.447 55.757 55.300 0.016 0.000 1.067 91 M CB -0.493 32.194 32.600 0.144 0.000 1.394 91 M HN -0.087 nan 8.290 nan 0.000 0.483 92 K N 2.951 123.339 120.400 -0.019 0.000 1.981 92 K HA 0.082 4.402 4.320 0.000 0.000 0.220 92 K C 0.079 176.623 176.600 -0.092 0.000 1.176 92 K CA 0.388 56.655 56.287 -0.034 0.000 1.181 92 K CB -0.622 31.877 32.500 -0.001 0.000 1.218 92 K HN 0.278 nan 8.250 nan 0.000 0.260 93 I N -0.984 119.519 120.570 -0.112 0.000 3.195 93 I HA 0.339 4.510 4.170 0.000 0.000 0.313 93 I C -0.893 175.155 176.117 -0.114 0.000 1.237 93 I CA -1.085 60.132 61.300 -0.139 0.000 0.963 93 I CB 1.891 39.761 38.000 -0.217 0.000 1.278 93 I HN 0.342 nan 8.210 nan 0.000 0.460 94 D N 1.912 122.240 120.400 -0.120 0.000 2.507 94 D HA 0.267 4.907 4.640 0.000 0.000 0.280 94 D C 0.811 177.001 176.300 -0.183 0.000 1.219 94 D CA -0.186 53.735 54.000 -0.132 0.000 1.085 94 D CB 0.916 41.642 40.800 -0.123 0.000 1.134 94 D HN 0.692 nan 8.370 nan 0.000 0.583 95 Q N -0.728 118.916 119.800 -0.260 0.000 1.984 95 Q HA -0.056 4.284 4.340 0.000 0.000 0.196 95 Q C 2.158 177.806 176.000 -0.586 0.000 0.975 95 Q CA 1.326 56.846 55.803 -0.472 0.000 0.827 95 Q CB -0.632 27.772 28.738 -0.556 0.000 0.894 95 Q HN 0.603 nan 8.270 nan 0.000 0.438 96 A N -0.141 122.415 122.820 -0.440 0.000 1.997 96 A HA -0.238 4.082 4.320 0.000 0.000 0.221 96 A C 2.179 179.681 177.584 -0.138 0.000 1.172 96 A CA 2.206 54.059 52.037 -0.308 0.000 0.645 96 A CB -1.028 17.867 19.000 -0.174 0.000 0.813 96 A HN 0.537 nan 8.150 nan 0.000 0.454 97 T N -0.521 113.957 114.554 -0.128 0.000 2.814 97 T HA -0.022 4.329 4.350 0.000 0.000 0.254 97 T C 1.861 176.548 174.700 -0.022 0.000 1.037 97 T CA 1.070 63.132 62.100 -0.063 0.000 1.143 97 T CB -0.426 68.391 68.868 -0.085 0.000 0.866 97 T HN 0.403 nan 8.240 nan 0.000 0.431 98 L N 1.012 122.212 121.223 -0.038 0.000 2.034 98 L HA -0.174 4.166 4.340 0.000 0.000 0.217 98 L C 2.030 179.016 176.870 0.193 0.000 1.077 98 L CA 1.906 56.770 54.840 0.040 0.000 0.769 98 L CB -0.866 41.206 42.059 0.022 0.000 0.890 98 L HN 0.330 nan 8.230 nan 0.000 0.435 99 F N -0.367 119.524 119.950 -0.098 0.000 2.141 99 F HA -0.340 4.187 4.527 0.000 0.000 0.300 99 F C 2.619 178.387 175.800 -0.054 0.000 1.079 99 F CA 1.646 59.594 58.000 -0.087 0.000 1.264 99 F CB -0.240 38.697 39.000 -0.106 0.000 1.011 99 F HN 0.325 nan 8.300 nan 0.000 0.487 100 E N 0.151 120.430 120.200 0.132 0.000 2.140 100 E HA -0.082 4.268 4.350 0.000 0.000 0.191 100 E C 2.360 178.984 176.600 0.040 0.000 0.973 100 E CA -0.065 56.374 56.400 0.064 0.000 0.829 100 E CB 0.062 29.787 29.700 0.041 0.000 0.781 100 E HN 0.316 nan 8.360 nan 0.000 0.466 101 L N 1.399 122.642 121.223 0.033 0.000 1.976 101 L HA -0.312 4.028 4.340 0.000 0.000 0.223 101 L C 2.468 179.343 176.870 0.008 0.000 1.081 101 L CA 1.540 56.390 54.840 0.018 0.000 0.784 101 L CB -0.574 41.493 42.059 0.014 0.000 0.896 101 L HN 0.324 nan 8.230 nan 0.000 0.438 102 I N -0.240 120.338 120.570 0.012 0.000 2.113 102 I HA -0.414 3.756 4.170 0.000 0.000 0.242 102 I C 2.593 178.707 176.117 -0.005 0.000 1.057 102 I CA 1.907 63.201 61.300 -0.009 0.000 1.314 102 I CB -0.574 37.409 38.000 -0.029 0.000 1.022 102 I HN 0.374 nan 8.210 nan 0.000 0.408 103 L N 0.268 121.494 121.223 0.005 0.000 2.056 103 L HA -0.179 4.161 4.340 0.000 0.000 0.207 103 L C 2.843 179.755 176.870 0.070 0.000 1.078 103 L CA 1.330 56.181 54.840 0.019 0.000 0.749 103 L CB -0.678 41.384 42.059 0.005 0.000 0.901 103 L HN 0.230 nan 8.230 nan 0.000 0.433 104 A N 0.039 122.901 122.820 0.069 0.000 1.933 104 A HA -0.182 4.138 4.320 0.000 0.000 0.218 104 A C 2.517 180.134 177.584 0.055 0.000 1.175 104 A CA 1.765 53.866 52.037 0.106 0.000 0.628 104 A CB -0.684 18.348 19.000 0.054 0.000 0.814 104 A HN 0.410 nan 8.150 nan 0.000 0.444 105 A N 0.074 122.895 122.820 0.001 0.000 1.930 105 A HA -0.195 4.125 4.320 0.000 0.000 0.217 105 A C 1.970 179.543 177.584 -0.019 0.000 1.175 105 A CA 2.063 54.074 52.037 -0.043 0.000 0.627 105 A CB -0.673 18.277 19.000 -0.084 0.000 0.815 105 A HN 0.615 nan 8.150 nan 0.000 0.443 106 N N -1.565 117.145 118.700 0.017 0.000 2.171 106 N HA -0.181 4.559 4.740 0.000 0.000 0.184 106 N C 1.623 177.184 175.510 0.084 0.000 1.021 106 N CA 1.693 54.764 53.050 0.034 0.000 0.854 106 N CB -0.424 38.084 38.487 0.034 0.000 0.994 106 N HN 0.473 nan 8.380 nan 0.000 0.426 107 Y N 0.785 121.070 120.300 -0.025 0.000 2.224 107 Y HA 0.030 4.580 4.550 0.000 0.000 0.289 107 Y C 1.453 177.345 175.900 -0.013 0.000 1.146 107 Y CA 1.359 59.448 58.100 -0.018 0.000 1.182 107 Y CB -0.378 38.070 38.460 -0.020 0.000 0.983 107 Y HN 0.118 nan 8.280 nan 0.000 0.524 108 L N 0.321 121.397 121.223 -0.244 0.000 2.558 108 L HA 0.024 4.365 4.340 0.000 0.000 0.225 108 L C 0.162 176.940 176.870 -0.154 0.000 1.128 108 L CA 0.499 55.150 54.840 -0.316 0.000 0.868 108 L CB -0.570 41.340 42.059 -0.247 0.000 1.006 108 L HN 0.080 nan 8.230 nan 0.000 0.454 109 N N 1.188 119.841 118.700 -0.078 0.000 2.708 109 N HA -0.164 4.577 4.740 0.000 0.000 0.255 109 N C -0.780 174.705 175.510 -0.042 0.000 1.046 109 N CA 0.655 53.683 53.050 -0.037 0.000 0.715 109 N CB -0.996 37.484 38.487 -0.013 0.000 0.895 109 N HN 0.230 nan 8.380 nan 0.000 0.545 110 I N 0.209 120.749 120.570 -0.050 0.000 2.388 110 I HA 0.113 4.283 4.170 0.000 0.000 0.281 110 I C 1.487 177.577 176.117 -0.044 0.000 1.046 110 I CA -0.714 60.560 61.300 -0.045 0.000 1.187 110 I CB 1.407 39.372 38.000 -0.057 0.000 1.351 110 I HN 0.096 nan 8.210 nan 0.000 0.472 111 K N 6.664 127.049 120.400 -0.025 0.000 2.000 111 K HA -0.265 4.055 4.320 0.000 0.000 0.218 111 K C 1.631 178.212 176.600 -0.031 0.000 1.053 111 K CA 2.684 58.959 56.287 -0.021 0.000 0.946 111 K CB -0.116 32.379 32.500 -0.007 0.000 0.723 111 K HN 0.650 nan 8.250 nan 0.000 0.446 112 N N 0.982 119.671 118.700 -0.018 0.000 2.091 112 N HA -0.232 4.508 4.740 0.000 0.000 0.193 112 N C 1.895 177.349 175.510 -0.092 0.000 1.021 112 N CA 1.913 54.953 53.050 -0.016 0.000 0.862 112 N CB -0.787 37.699 38.487 -0.001 0.000 1.018 112 N HN 0.363 nan 8.380 nan 0.000 0.429 113 L N 0.542 121.642 121.223 -0.204 0.000 2.072 113 L HA 0.110 4.450 4.340 0.000 0.000 0.205 113 L C 2.327 179.037 176.870 -0.268 0.000 1.079 113 L CA 0.998 55.520 54.840 -0.530 0.000 0.752 113 L CB -0.614 41.017 42.059 -0.714 0.000 0.906 113 L HN 0.133 nan 8.230 nan 0.000 0.436 114 L N -0.529 120.603 121.223 -0.151 0.000 2.043 114 L HA -0.275 4.065 4.340 0.000 0.000 0.212 114 L C 2.166 179.002 176.870 -0.057 0.000 1.075 114 L CA 1.935 56.725 54.840 -0.083 0.000 0.752 114 L CB -0.612 41.416 42.059 -0.051 0.000 0.891 114 L HN 0.399 nan 8.230 nan 0.000 0.432 115 D N -0.233 120.137 120.400 -0.051 0.000 2.095 115 D HA -0.237 4.403 4.640 0.000 0.000 0.192 115 D C 1.936 178.228 176.300 -0.013 0.000 0.990 115 D CA 1.324 55.313 54.000 -0.019 0.000 0.836 115 D CB -0.536 40.263 40.800 -0.002 0.000 0.979 115 D HN 0.195 nan 8.370 nan 0.000 0.447 116 L N 0.850 122.054 121.223 -0.033 0.000 2.051 116 L HA -0.226 4.114 4.340 0.000 0.000 0.214 116 L C 2.287 179.161 176.870 0.007 0.000 1.076 116 L CA 2.741 57.579 54.840 -0.004 0.000 0.758 116 L CB -1.300 40.742 42.059 -0.029 0.000 0.890 116 L HN 0.237 nan 8.230 nan 0.000 0.433 117 T N -4.552 109.983 114.554 -0.031 0.000 2.942 117 T HA -0.134 4.216 4.350 0.000 0.000 0.265 117 T C 1.975 176.687 174.700 0.020 0.000 1.062 117 T CA 1.042 63.144 62.100 0.003 0.000 1.139 117 T CB -1.446 67.414 68.868 -0.014 0.000 0.883 117 T HN 0.473 nan 8.240 nan 0.000 0.468 118 C N 2.088 121.393 119.300 0.009 0.000 2.462 118 C HA -0.064 4.396 4.460 0.000 0.000 0.278 118 C C 3.039 178.056 174.990 0.044 0.000 1.253 118 C CA 0.628 59.660 59.018 0.023 0.000 1.713 118 C CB -1.157 26.590 27.740 0.011 0.000 2.049 118 C HN 0.607 nan 8.230 nan 0.000 0.477 119 Q N 0.586 120.412 119.800 0.044 0.000 2.118 119 Q HA -0.263 4.077 4.340 0.000 0.000 0.211 119 Q C 2.035 178.079 176.000 0.073 0.000 0.998 119 Q CA 2.362 58.201 55.803 0.059 0.000 0.872 119 Q CB -1.064 27.713 28.738 0.066 0.000 0.925 119 Q HN 0.676 nan 8.270 nan 0.000 0.414 120 T N 1.106 115.705 114.554 0.075 0.000 2.737 120 T HA -0.070 4.280 4.350 0.000 0.000 0.265 120 T C 2.181 176.941 174.700 0.099 0.000 1.038 120 T CA 1.269 63.420 62.100 0.086 0.000 1.144 120 T CB -0.222 68.696 68.868 0.082 0.000 0.866 120 T HN 0.068 nan 8.240 nan 0.000 0.434 121 V N 1.830 121.808 119.914 0.108 0.000 2.343 121 V HA -0.175 3.945 4.120 0.000 0.000 0.247 121 V C 2.897 179.102 176.094 0.185 0.000 1.051 121 V CA 1.680 64.077 62.300 0.161 0.000 1.036 121 V CB -1.268 30.642 31.823 0.147 0.000 0.654 121 V HN 0.522 nan 8.190 nan 0.000 0.451 122 A N 0.033 122.927 122.820 0.123 0.000 1.873 122 A HA -0.301 4.019 4.320 0.000 0.000 0.218 122 A C 1.947 179.590 177.584 0.098 0.000 1.193 122 A CA 2.211 54.306 52.037 0.096 0.000 0.629 122 A CB -0.804 18.234 19.000 0.064 0.000 0.826 122 A HN 0.525 nan 8.150 nan 0.000 0.447 123 D N -0.854 119.602 120.400 0.093 0.000 2.354 123 D HA -0.096 4.544 4.640 0.000 0.000 0.216 123 D C 1.691 178.050 176.300 0.098 0.000 0.970 123 D CA 0.927 54.978 54.000 0.084 0.000 0.905 123 D CB -0.228 40.620 40.800 0.080 0.000 0.903 123 D HN 0.528 nan 8.370 nan 0.000 0.508 124 M N -0.860 118.822 119.600 0.136 0.000 2.514 124 M HA 0.092 4.572 4.480 0.000 0.000 0.258 124 M C 1.632 178.043 176.300 0.186 0.000 1.119 124 M CA 0.389 55.794 55.300 0.174 0.000 1.111 124 M CB 0.512 33.256 32.600 0.240 0.000 1.390 124 M HN -0.037 nan 8.290 nan 0.000 0.475 125 I N -0.447 120.210 120.570 0.146 0.000 2.867 125 I HA -0.066 4.104 4.170 0.000 0.000 0.265 125 I C 0.473 176.623 176.117 0.055 0.000 1.162 125 I CA 0.398 61.752 61.300 0.090 0.000 1.471 125 I CB 0.186 38.208 38.000 0.036 0.000 1.123 125 I HN 0.031 nan 8.210 nan 0.000 0.440 126 K N 1.725 122.158 120.400 0.055 0.000 2.368 126 K HA 0.329 4.649 4.320 0.000 0.000 0.282 126 K C 0.854 177.477 176.600 0.038 0.000 1.035 126 K CA 0.709 57.020 56.287 0.039 0.000 0.973 126 K CB 0.365 32.888 32.500 0.039 0.000 0.957 126 K HN 0.352 nan 8.250 nan 0.000 0.474 127 G N 2.232 111.050 108.800 0.030 0.000 2.141 127 G HA2 -0.233 3.727 3.960 0.000 0.000 0.231 127 G HA3 -0.233 3.727 3.960 0.000 0.000 0.231 127 G C -0.278 174.640 174.900 0.029 0.000 0.984 127 G CA -0.180 44.938 45.100 0.029 0.000 0.660 127 G HN 0.513 nan 8.290 nan 0.000 0.525 128 K N 1.179 121.596 120.400 0.028 0.000 2.259 128 K HA 0.566 4.886 4.320 0.000 0.000 0.252 128 K C 0.762 177.372 176.600 0.017 0.000 0.936 128 K CA -0.062 56.242 56.287 0.029 0.000 0.810 128 K CB 1.760 34.284 32.500 0.040 0.000 1.143 128 K HN 0.347 nan 8.250 nan 0.000 0.427 129 T N -0.949 113.615 114.554 0.018 0.000 2.860 129 T HA 0.097 4.447 4.350 0.000 0.000 0.299 129 T C -1.813 172.890 174.700 0.006 0.000 1.045 129 T CA -1.310 60.796 62.100 0.010 0.000 1.071 129 T CB 0.580 69.455 68.868 0.012 0.000 0.985 129 T HN 0.196 nan 8.240 nan 0.000 0.537 130 P HA -0.141 nan 4.420 nan 0.000 0.218 130 P C 1.206 178.513 177.300 0.012 0.000 1.154 130 P CA 1.281 64.380 63.100 -0.002 0.000 0.872 130 P CB 0.024 31.722 31.700 -0.005 0.000 0.790 131 E N -0.761 119.450 120.200 0.020 0.000 2.152 131 E HA -0.134 4.216 4.350 0.000 0.000 0.192 131 E C 1.859 178.483 176.600 0.040 0.000 0.983 131 E CA 0.974 57.392 56.400 0.031 0.000 0.818 131 E CB -0.492 29.225 29.700 0.028 0.000 0.758 131 E HN 0.446 nan 8.360 nan 0.000 0.467 132 E N 0.009 120.232 120.200 0.038 0.000 2.122 132 E HA -0.008 4.342 4.350 0.000 0.000 0.190 132 E C 1.939 178.586 176.600 0.078 0.000 0.977 132 E CA 0.483 56.916 56.400 0.054 0.000 0.820 132 E CB 0.045 29.774 29.700 0.048 0.000 0.770 132 E HN 0.247 nan 8.360 nan 0.000 0.462 133 I N 0.917 121.516 120.570 0.048 0.000 2.163 133 I HA -0.215 3.955 4.170 0.000 0.000 0.240 133 I C 2.405 178.544 176.117 0.037 0.000 1.081 133 I CA 0.902 62.212 61.300 0.018 0.000 1.353 133 I CB -0.323 37.617 38.000 -0.100 0.000 1.054 133 I HN -0.026 nan 8.210 nan 0.000 0.407 134 R N 0.033 120.546 120.500 0.021 0.000 2.438 134 R HA -0.155 4.185 4.340 0.000 0.000 0.227 134 R C 1.542 177.901 176.300 0.098 0.000 1.153 134 R CA 1.318 57.446 56.100 0.046 0.000 1.059 134 R CB -0.145 30.181 30.300 0.043 0.000 0.831 134 R HN 0.406 nan 8.270 nan 0.000 0.487 135 T N -2.414 112.217 114.554 0.128 0.000 3.177 135 T HA 0.021 4.372 4.350 0.000 0.000 0.262 135 T C 1.362 176.153 174.700 0.153 0.000 0.959 135 T CA 0.532 62.703 62.100 0.119 0.000 0.996 135 T CB 0.262 69.178 68.868 0.080 0.000 1.185 135 T HN 0.230 nan 8.240 nan 0.000 0.486 136 T N 2.054 116.732 114.554 0.206 0.000 2.622 136 T HA 0.049 4.399 4.350 0.000 0.000 0.266 136 T C 1.044 175.912 174.700 0.280 0.000 1.047 136 T CA 1.095 63.334 62.100 0.232 0.000 1.159 136 T CB -0.761 68.284 68.868 0.295 0.000 0.863 136 T HN 0.315 nan 8.240 nan 0.000 0.422 137 F N 1.979 122.019 119.950 0.151 0.000 2.378 137 F HA 0.161 4.688 4.527 0.000 0.000 0.290 137 F C 1.616 177.488 175.800 0.120 0.000 1.282 137 F CA -0.513 57.611 58.000 0.207 0.000 1.278 137 F CB 0.164 39.263 39.000 0.165 0.000 1.364 137 F HN 0.109 nan 8.300 nan 0.000 0.514 138 N N 1.258 120.154 118.700 0.327 0.000 2.723 138 N HA 0.194 4.934 4.740 0.000 0.000 0.290 138 N C -1.277 174.322 175.510 0.149 0.000 1.882 138 N CA -0.042 53.118 53.050 0.184 0.000 0.851 138 N CB 0.046 38.607 38.487 0.124 0.000 1.234 138 N HN 0.362 nan 8.380 nan 0.000 0.491 139 I N 1.510 122.164 120.570 0.140 0.000 2.519 139 I HA 0.118 4.288 4.170 0.000 0.000 0.287 139 I C 0.638 176.785 176.117 0.049 0.000 1.047 139 I CA -0.510 60.833 61.300 0.071 0.000 1.381 139 I CB 0.980 38.997 38.000 0.029 0.000 1.417 139 I HN 0.266 nan 8.210 nan 0.000 0.540 140 K N 4.595 125.011 120.400 0.027 0.000 2.159 140 K HA 0.249 4.570 4.320 0.000 0.000 0.266 140 K C -0.347 176.258 176.600 0.007 0.000 0.975 140 K CA -0.607 55.693 56.287 0.021 0.000 0.865 140 K CB 1.166 33.674 32.500 0.014 0.000 1.087 140 K HN 0.501 nan 8.250 nan 0.000 0.446 141 N N 2.996 121.713 118.700 0.028 0.000 2.401 141 N HA 0.020 4.760 4.740 0.000 0.000 0.255 141 N C -0.974 174.545 175.510 0.015 0.000 1.110 141 N CA -0.465 52.613 53.050 0.046 0.000 0.949 141 N CB 0.816 39.368 38.487 0.109 0.000 1.110 141 N HN 0.720 nan 8.380 nan 0.000 0.490 142 D N 2.962 123.305 120.400 -0.094 0.000 2.643 142 D HA 0.076 4.716 4.640 0.000 0.000 0.244 142 D C -0.461 175.708 176.300 -0.218 0.000 1.257 142 D CA -0.357 53.561 54.000 -0.136 0.000 0.831 142 D CB -0.902 39.790 40.800 -0.179 0.000 1.043 142 D HN 0.288 nan 8.370 nan 0.000 0.488 143 F N 1.852 121.791 119.950 -0.018 0.000 2.399 143 F HA 0.226 4.753 4.527 0.000 0.000 0.342 143 F C 1.740 177.530 175.800 -0.016 0.000 1.106 143 F CA -0.764 57.224 58.000 -0.020 0.000 1.196 143 F CB 1.117 40.103 39.000 -0.023 0.000 1.163 143 F HN -0.192 nan 8.300 nan 0.000 0.547 144 T N 1.904 116.564 114.554 0.178 0.000 2.926 144 T HA 0.129 4.479 4.350 0.000 0.000 0.307 144 T C -1.499 173.252 174.700 0.085 0.000 1.059 144 T CA -1.406 60.755 62.100 0.102 0.000 1.122 144 T CB 1.081 69.987 68.868 0.064 0.000 0.972 144 T HN 0.438 nan 8.240 nan 0.000 0.545 145 P HA -0.396 nan 4.420 nan 0.000 0.230 145 P C 1.326 178.627 177.300 0.000 0.000 0.781 145 P CA 2.486 65.597 63.100 0.018 0.000 1.067 145 P CB -0.060 31.649 31.700 0.015 0.000 0.733 146 E N 0.490 120.692 120.200 0.003 0.000 2.216 146 E HA -0.140 4.210 4.350 0.000 0.000 0.192 146 E C 1.859 178.442 176.600 -0.029 0.000 0.988 146 E CA 1.034 57.424 56.400 -0.017 0.000 0.834 146 E CB -0.736 28.958 29.700 -0.010 0.000 0.772 146 E HN 0.436 nan 8.360 nan 0.000 0.479 147 E N 1.465 121.668 120.200 0.004 0.000 2.007 147 E HA -0.221 4.130 4.350 0.000 0.000 0.194 147 E C 2.074 178.613 176.600 -0.103 0.000 0.999 147 E CA 1.382 57.787 56.400 0.009 0.000 0.811 147 E CB -0.275 29.507 29.700 0.136 0.000 0.762 147 E HN 0.414 nan 8.360 nan 0.000 0.450 148 E N 0.971 121.084 120.200 -0.145 0.000 2.301 148 E HA -0.307 4.043 4.350 0.000 0.000 0.202 148 E C 1.952 178.380 176.600 -0.287 0.000 1.017 148 E CA 1.663 57.823 56.400 -0.400 0.000 0.831 148 E CB 0.015 29.566 29.700 -0.250 0.000 0.742 148 E HN 0.342 nan 8.360 nan 0.000 0.491 149 E N -0.029 120.066 120.200 -0.176 0.000 2.216 149 E HA -0.126 4.224 4.350 0.000 0.000 0.192 149 E C 2.024 178.510 176.600 -0.191 0.000 0.973 149 E CA 0.406 56.711 56.400 -0.158 0.000 0.851 149 E CB -0.076 29.561 29.700 -0.105 0.000 0.804 149 E HN 0.293 nan 8.360 nan 0.000 0.477 150 E N 0.312 120.411 120.200 -0.169 0.000 2.106 150 E HA -0.134 4.216 4.350 0.000 0.000 0.192 150 E C 2.044 178.532 176.600 -0.188 0.000 0.984 150 E CA 1.215 57.508 56.400 -0.178 0.000 0.806 150 E CB 0.275 29.906 29.700 -0.115 0.000 0.750 150 E HN 0.196 nan 8.360 nan 0.000 0.458 151 V N 1.024 120.823 119.914 -0.192 0.000 2.283 151 V HA -0.237 3.883 4.120 0.000 0.000 0.243 151 V C 2.556 178.545 176.094 -0.175 0.000 1.039 151 V CA 1.982 64.176 62.300 -0.177 0.000 1.016 151 V CB -0.585 31.084 31.823 -0.256 0.000 0.650 151 V HN 0.273 nan 8.190 nan 0.000 0.449 152 R N 0.318 120.687 120.500 -0.218 0.000 2.134 152 R HA -0.283 4.057 4.340 0.000 0.000 0.248 152 R C 2.465 178.653 176.300 -0.188 0.000 1.143 152 R CA 2.514 58.512 56.100 -0.170 0.000 0.957 152 R CB -0.367 29.837 30.300 -0.160 0.000 0.867 152 R HN 0.461 nan 8.270 nan 0.000 0.441 153 R N 0.195 120.500 120.500 -0.324 0.000 2.062 153 R HA -0.145 4.195 4.340 0.000 0.000 0.229 153 R C 2.221 178.171 176.300 -0.583 0.000 1.128 153 R CA 1.881 57.586 56.100 -0.658 0.000 0.960 153 R CB -0.219 29.544 30.300 -0.895 0.000 0.855 153 R HN 0.395 nan 8.270 nan 0.000 0.432 154 E N 0.099 120.116 120.200 -0.306 0.000 2.072 154 E HA -0.197 4.153 4.350 0.000 0.000 0.191 154 E C 1.470 178.155 176.600 0.142 0.000 0.985 154 E CA 1.347 57.695 56.400 -0.087 0.000 0.801 154 E CB 0.039 29.764 29.700 0.042 0.000 0.750 154 E HN 0.319 nan 8.360 nan 0.000 0.452 155 N N 0.741 119.537 118.700 0.161 0.000 2.021 155 N HA -0.227 4.513 4.740 0.000 0.000 0.198 155 N C 1.788 177.431 175.510 0.221 0.000 1.041 155 N CA 1.731 54.935 53.050 0.257 0.000 0.862 155 N CB -0.366 38.169 38.487 0.081 0.000 1.048 155 N HN 0.287 nan 8.380 nan 0.000 0.427 156 Q N -1.602 118.279 119.800 0.135 0.000 2.137 156 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 156 Q C 1.504 177.683 176.000 0.298 0.000 0.960 156 Q CA 0.873 56.796 55.803 0.201 0.000 0.847 156 Q CB -0.024 28.856 28.738 0.237 0.000 0.915 156 Q HN 0.482 nan 8.270 nan 0.000 0.448 157 W N -0.924 120.351 121.300 -0.041 0.000 2.640 157 W HA 0.276 4.936 4.660 0.000 0.000 0.268 157 W C 1.828 178.250 176.519 -0.161 0.000 1.263 157 W CA 0.404 57.700 57.345 -0.081 0.000 1.344 157 W CB -0.338 29.076 29.460 -0.077 0.000 1.093 157 W HN 0.108 nan 8.180 nan 0.000 0.603 158 A N -1.889 120.885 122.820 -0.076 0.000 2.035 158 A HA 0.237 4.557 4.320 0.000 0.000 0.208 158 A C 1.259 178.528 177.584 -0.525 0.000 1.206 158 A CA 0.640 52.365 52.037 -0.519 0.000 0.773 158 A CB -0.510 17.741 19.000 -1.249 0.000 0.878 158 A HN 0.132 nan 8.150 nan 0.000 0.469 159 F N -0.029 119.958 119.950 0.061 0.000 2.746 159 F HA 0.347 4.874 4.527 0.000 0.000 0.320 159 F C 0.707 176.528 175.800 0.034 0.000 1.097 159 F CA -0.187 57.836 58.000 0.037 0.000 1.195 159 F CB 0.601 39.613 39.000 0.020 0.000 1.056 159 F HN 0.068 nan 8.300 nan 0.000 0.562 160 E N 0.000 120.306 120.200 0.176 0.000 2.725 160 E HA 0.000 4.350 4.350 0.000 0.000 0.291 160 E CA 0.000 56.471 56.400 0.118 0.000 0.976 160 E CB 0.000 29.761 29.700 0.101 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440