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 2ofa_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATL VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.046 0.000 0.988 3 K CA 0.000 56.312 56.287 0.041 0.000 0.838 3 K CB 0.000 32.520 32.500 0.032 0.000 1.064 4 c N 2.706 121.336 118.600 0.050 0.000 2.319 4 c HA 0.804 5.374 4.570 0.000 0.000 0.323 4 c C -0.480 173.630 174.090 0.033 0.000 1.277 4 c CA -0.180 56.186 56.329 0.061 0.000 1.517 4 c CB 0.394 42.953 42.510 0.082 0.000 2.206 4 c HN 0.662 nan 8.230 nan 0.000 0.486 5 S N 4.398 120.115 115.700 0.028 0.000 2.472 5 S HA 0.534 5.004 4.470 0.000 0.000 0.303 5 S C 0.732 175.318 174.600 -0.023 0.000 1.099 5 S CA -0.721 57.467 58.200 -0.021 0.000 1.077 5 S CB 1.015 64.203 63.200 -0.020 0.000 1.031 5 S HN 0.811 nan 8.310 nan 0.000 0.487 6 L N 2.917 124.017 121.223 -0.204 0.000 2.376 6 L HA 0.043 4.383 4.340 0.000 0.000 0.219 6 L C 1.095 177.921 176.870 -0.074 0.000 1.133 6 L CA 0.365 55.017 54.840 -0.313 0.000 0.816 6 L CB -0.713 40.764 42.059 -0.969 0.000 0.933 6 L HN 0.616 nan 8.230 nan 0.000 0.449 7 T N 0.999 115.481 114.554 -0.119 0.000 2.891 7 T HA 0.336 4.686 4.350 0.000 0.000 0.296 7 T C 0.574 175.247 174.700 -0.045 0.000 1.025 7 T CA 0.916 62.971 62.100 -0.075 0.000 1.149 7 T CB 0.414 69.241 68.868 -0.068 0.000 1.007 7 T HN 0.631 nan 8.240 nan 0.000 0.528 8 G N 2.654 111.409 108.800 -0.074 0.000 2.343 8 G HA2 0.060 4.020 3.960 0.000 0.000 0.562 8 G HA3 0.060 4.020 3.960 0.000 0.000 0.562 8 G C -1.537 173.246 174.900 -0.195 0.000 1.269 8 G CA -1.080 43.907 45.100 -0.188 0.000 1.011 8 G HN 0.678 nan 8.290 nan 0.000 0.498 9 K N -0.668 119.534 120.400 -0.329 0.000 2.164 9 K HA 0.637 4.958 4.320 0.000 0.000 0.258 9 K C -1.270 175.101 176.600 -0.382 0.000 0.951 9 K CA -0.410 55.750 56.287 -0.211 0.000 0.844 9 K CB 1.842 34.258 32.500 -0.140 0.000 1.099 9 K HN 0.470 nan 8.250 nan 0.000 0.435 10 W N 0.112 121.375 121.300 -0.061 0.000 3.033 10 W HA 0.362 5.022 4.660 -0.000 0.000 0.336 10 W C -0.460 176.113 176.519 0.091 0.000 1.173 10 W CA -0.482 56.882 57.345 0.032 0.000 1.185 10 W CB 2.134 31.617 29.460 0.039 0.000 1.425 10 W HN 0.310 nan 8.180 nan 0.000 0.536 11 T N 2.189 116.964 114.554 0.369 0.000 2.907 11 T HA 0.422 4.772 4.350 0.000 0.000 0.292 11 T C -0.413 174.363 174.700 0.127 0.000 1.043 11 T CA -0.724 61.494 62.100 0.197 0.000 1.003 11 T CB 1.373 70.292 68.868 0.085 0.000 1.084 11 T HN 0.452 nan 8.240 nan 0.000 0.483 12 N N 0.593 119.216 118.700 -0.129 0.000 2.815 12 N HA 0.275 5.015 4.740 0.000 0.000 0.315 12 N C 0.891 176.320 175.510 -0.134 0.000 1.320 12 N CA -0.997 51.838 53.050 -0.358 0.000 0.846 12 N CB 0.232 38.111 38.487 -1.013 0.000 1.344 12 N HN 0.502 nan 8.380 nan 0.000 0.593 13 N N -0.210 118.429 118.700 -0.102 0.000 2.443 13 N HA -0.117 4.624 4.740 0.000 0.000 0.184 13 N C 0.781 176.281 175.510 -0.017 0.000 1.037 13 N CA 0.890 53.934 53.050 -0.011 0.000 0.896 13 N CB -0.227 38.291 38.487 0.052 0.000 0.959 13 N HN 0.579 nan 8.380 nan 0.000 0.442 14 L N -0.860 120.337 121.223 -0.043 0.000 2.592 14 L HA 0.279 4.619 4.340 0.000 0.000 0.227 14 L C 1.424 178.287 176.870 -0.011 0.000 1.127 14 L CA 0.425 55.253 54.840 -0.019 0.000 0.884 14 L CB -0.143 41.910 42.059 -0.010 0.000 1.065 14 L HN 0.349 nan 8.230 nan 0.000 0.457 15 G N -0.572 108.215 108.800 -0.020 0.000 2.175 15 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 15 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 15 G C 0.344 175.235 174.900 -0.014 0.000 0.982 15 G CA 0.200 45.293 45.100 -0.011 0.000 0.641 15 G HN 0.304 nan 8.290 nan 0.000 0.527 16 S N 0.013 115.701 115.700 -0.019 0.000 2.579 16 S HA 0.621 5.091 4.470 0.000 0.000 0.275 16 S C 0.447 174.993 174.600 -0.090 0.000 1.345 16 S CA 0.224 58.403 58.200 -0.035 0.000 1.031 16 S CB 1.140 64.362 63.200 0.037 0.000 0.892 16 S HN 0.428 nan 8.310 nan 0.000 0.529 17 I N 2.493 122.969 120.570 -0.156 0.000 2.509 17 I HA 0.478 4.648 4.170 0.000 0.000 0.293 17 I C -0.254 175.709 176.117 -0.257 0.000 1.020 17 I CA -0.563 60.671 61.300 -0.111 0.000 1.088 17 I CB 1.628 39.598 38.000 -0.051 0.000 1.267 17 I HN 0.599 nan 8.210 nan 0.000 0.430 18 M N 3.201 122.718 119.600 -0.138 0.000 2.572 18 M HA 0.691 5.171 4.480 0.000 0.000 0.299 18 M C -1.349 174.936 176.300 -0.026 0.000 1.205 18 M CA -0.448 54.753 55.300 -0.165 0.000 0.876 18 M CB 2.410 34.851 32.600 -0.265 0.000 1.728 18 M HN 0.280 nan 8.290 nan 0.000 0.458 19 T N 2.993 117.522 114.554 -0.042 0.000 2.809 19 T HA 0.653 5.003 4.350 0.000 0.000 0.284 19 T C -0.643 174.027 174.700 -0.050 0.000 0.992 19 T CA -0.444 61.641 62.100 -0.025 0.000 0.957 19 T CB 0.995 69.847 68.868 -0.027 0.000 0.942 19 T HN 0.578 nan 8.240 nan 0.000 0.439 20 I N 3.410 123.947 120.570 -0.054 0.000 2.378 20 I HA 0.443 4.613 4.170 0.000 0.000 0.291 20 I C 0.823 176.902 176.117 -0.064 0.000 0.992 20 I CA -0.922 60.313 61.300 -0.107 0.000 1.154 20 I CB 1.662 39.493 38.000 -0.282 0.000 1.315 20 I HN 0.409 nan 8.210 nan 0.000 0.448 21 R N 3.394 123.881 120.500 -0.022 0.000 2.611 21 R HA 0.596 4.936 4.340 0.000 0.000 0.243 21 R C 0.213 176.510 176.300 -0.006 0.000 1.260 21 R CA -0.731 55.363 56.100 -0.010 0.000 1.095 21 R CB 0.250 30.554 30.300 0.006 0.000 1.259 21 R HN 0.680 nan 8.270 nan 0.000 0.575 22 A N 0.791 123.613 122.820 0.004 0.000 2.540 22 A HA 0.173 4.494 4.320 0.000 0.000 0.239 22 A C -0.056 177.551 177.584 0.039 0.000 1.061 22 A CA -0.227 51.814 52.037 0.006 0.000 0.758 22 A CB 0.180 19.183 19.000 0.006 0.000 0.991 22 A HN 0.317 nan 8.150 nan 0.000 0.502 23 V N 4.777 124.710 119.914 0.031 0.000 2.406 23 V HA 0.158 4.278 4.120 0.000 0.000 0.272 23 V C 0.630 176.759 176.094 0.057 0.000 1.043 23 V CA -0.586 61.761 62.300 0.078 0.000 0.915 23 V CB 0.488 32.340 31.823 0.047 0.000 0.988 23 V HN 1.093 nan 8.190 nan 0.000 0.466 24 N N 3.900 122.638 118.700 0.063 0.000 2.322 24 N HA 0.060 4.800 4.740 0.000 0.000 0.270 24 N C 1.355 176.884 175.510 0.031 0.000 1.286 24 N CA 0.092 53.162 53.050 0.034 0.000 0.948 24 N CB 0.348 38.848 38.487 0.022 0.000 1.164 24 N HN 0.509 nan 8.380 nan 0.000 0.551 25 S N -1.496 114.215 115.700 0.018 0.000 2.481 25 S HA 0.016 4.486 4.470 0.000 0.000 0.231 25 S C 1.335 175.943 174.600 0.014 0.000 0.996 25 S CA 0.132 58.342 58.200 0.016 0.000 0.942 25 S CB -0.167 63.039 63.200 0.011 0.000 0.768 25 S HN 0.469 nan 8.310 nan 0.000 0.520 26 R N 0.938 121.443 120.500 0.008 0.000 2.275 26 R HA 0.226 4.566 4.340 0.000 0.000 0.199 26 R C 1.765 178.065 176.300 -0.000 0.000 0.989 26 R CA 0.676 56.774 56.100 -0.004 0.000 1.016 26 R CB -0.982 29.308 30.300 -0.016 0.000 0.918 26 R HN 0.677 nan 8.270 nan 0.000 0.473 27 G N 1.153 109.973 108.800 0.034 0.000 2.175 27 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 27 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 27 G C -0.222 174.756 174.900 0.129 0.000 0.982 27 G CA -0.019 45.131 45.100 0.082 0.000 0.641 27 G HN 0.388 nan 8.290 nan 0.000 0.527 28 E N -0.270 119.960 120.200 0.050 0.000 2.366 28 E HA 0.587 4.937 4.350 0.000 0.000 0.266 28 E C 0.038 176.685 176.600 0.079 0.000 1.051 28 E CA -0.022 56.359 56.400 -0.032 0.000 0.884 28 E CB 0.535 30.194 29.700 -0.069 0.000 1.006 28 E HN 0.643 nan 8.360 nan 0.000 0.417 29 F N -1.287 118.639 119.950 -0.039 0.000 2.631 29 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 29 F C -0.533 175.223 175.800 -0.072 0.000 1.097 29 F CA -0.978 56.983 58.000 -0.064 0.000 0.952 29 F CB 1.611 40.553 39.000 -0.097 0.000 1.307 29 F HN 0.250 nan 8.300 nan 0.000 0.450 30 T N 0.123 114.755 114.554 0.130 0.000 2.910 30 T HA 0.929 5.279 4.350 0.000 0.000 0.287 30 T C -0.381 174.366 174.700 0.080 0.000 1.050 30 T CA -0.050 62.078 62.100 0.046 0.000 1.011 30 T CB 1.560 70.424 68.868 -0.006 0.000 1.195 30 T HN 1.592 nan 8.240 nan 0.000 0.540 31 G N 0.423 109.236 108.800 0.022 0.000 2.341 31 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 31 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 31 G C -0.875 174.027 174.900 0.002 0.000 1.274 31 G CA 0.054 45.153 45.100 -0.001 0.000 0.853 31 G HN 1.074 nan 8.290 nan 0.000 0.493 32 T N -2.853 111.706 114.554 0.009 0.000 2.906 32 T HA 0.711 5.061 4.350 0.000 0.000 0.295 32 T C -1.758 173.000 174.700 0.097 0.000 1.075 32 T CA -0.712 61.424 62.100 0.059 0.000 1.005 32 T CB 2.469 71.371 68.868 0.058 0.000 1.136 32 T HN 1.147 nan 8.240 nan 0.000 0.498 33 Y N 1.293 121.619 120.300 0.043 0.000 2.386 33 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 33 Y C -1.667 174.365 175.900 0.221 0.000 1.002 33 Y CA -1.579 56.587 58.100 0.110 0.000 1.068 33 Y CB 1.809 40.319 38.460 0.082 0.000 1.203 33 Y HN 0.805 nan 8.280 nan 0.000 0.443 34 L N 6.393 127.695 121.223 0.132 0.000 2.301 34 L HA 0.437 4.777 4.340 0.000 0.000 0.278 34 L C -0.120 176.882 176.870 0.221 0.000 1.022 34 L CA -0.085 54.880 54.840 0.209 0.000 0.854 34 L CB 1.024 43.127 42.059 0.074 0.000 1.226 34 L HN 0.699 nan 8.230 nan 0.000 0.429 35 T N 2.902 117.750 114.554 0.490 0.000 2.919 35 T HA 0.422 4.772 4.350 0.000 0.000 0.302 35 T C 1.254 176.036 174.700 0.136 0.000 1.031 35 T CA 0.305 62.653 62.100 0.413 0.000 1.127 35 T CB 1.203 70.303 68.868 0.387 0.000 0.952 35 T HN 0.767 nan 8.240 nan 0.000 0.540 36 A N 4.123 126.996 122.820 0.088 0.000 2.123 36 A HA 0.368 4.688 4.320 0.000 0.000 0.214 36 A C 0.802 178.376 177.584 -0.017 0.000 1.152 36 A CA 0.766 52.813 52.037 0.017 0.000 0.728 36 A CB -0.165 18.842 19.000 0.011 0.000 0.814 36 A HN 0.987 nan 8.150 nan 0.000 0.464 37 V N -4.624 115.276 119.914 -0.024 0.000 2.735 37 V HA 0.946 5.066 4.120 0.000 0.000 0.310 37 V C -0.470 175.551 176.094 -0.121 0.000 1.061 37 V CA -0.487 61.774 62.300 -0.066 0.000 0.913 37 V CB 0.939 32.729 31.823 -0.055 0.000 1.005 37 V HN 1.055 nan 8.190 nan 0.000 0.428 38 A N 2.105 124.856 122.820 -0.114 0.000 2.566 38 A HA 0.655 4.975 4.320 0.000 0.000 0.290 38 A C 0.125 177.663 177.584 -0.077 0.000 1.071 38 A CA -0.063 51.906 52.037 -0.113 0.000 0.658 38 A CB 1.128 20.090 19.000 -0.064 0.000 1.285 38 A HN 0.700 nan 8.150 nan 0.000 0.427 39 D N 0.740 121.104 120.400 -0.060 0.000 2.133 39 D HA -0.078 4.562 4.640 0.000 0.000 0.195 39 D C -0.049 176.229 176.300 -0.037 0.000 0.997 39 D CA 1.641 55.615 54.000 -0.044 0.000 0.840 39 D CB 0.089 40.865 40.800 -0.039 0.000 0.947 39 D HN 0.456 nan 8.370 nan 0.000 0.452 40 N N 0.221 118.900 118.700 -0.034 0.000 2.682 40 N HA 0.131 4.871 4.740 0.000 0.000 0.252 40 N C -2.117 173.337 175.510 -0.094 0.000 1.081 40 N CA -1.001 52.021 53.050 -0.047 0.000 0.844 40 N CB 2.353 40.824 38.487 -0.026 0.000 1.167 40 N HN -0.029 nan 8.380 nan 0.000 0.523 41 P HA -0.088 nan 4.420 nan 0.000 0.221 41 P C 1.420 178.626 177.300 -0.157 0.000 1.145 41 P CA 0.891 63.906 63.100 -0.141 0.000 0.795 41 P CB 0.270 31.913 31.700 -0.096 0.000 0.775 42 G N -0.168 108.564 108.800 -0.112 0.000 2.509 42 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 42 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 42 G C 1.326 176.153 174.900 -0.122 0.000 1.124 42 G CA 0.331 45.372 45.100 -0.098 0.000 0.776 42 G HN 0.253 nan 8.290 nan 0.000 0.547 43 N N 0.001 118.601 118.700 -0.165 0.000 2.280 43 N HA 0.157 4.897 4.740 0.000 0.000 0.192 43 N C 0.601 175.828 175.510 -0.471 0.000 1.109 43 N CA -0.242 52.700 53.050 -0.180 0.000 0.855 43 N CB 0.552 39.008 38.487 -0.052 0.000 0.974 43 N HN 0.271 nan 8.380 nan 0.000 0.482 44 I N 1.617 121.775 120.570 -0.686 0.000 2.775 44 I HA -0.073 4.097 4.170 0.000 0.000 0.290 44 I C 0.714 176.498 176.117 -0.555 0.000 1.203 44 I CA 0.532 61.142 61.300 -1.151 0.000 1.433 44 I CB 0.361 37.964 38.000 -0.662 0.000 1.354 44 I HN 0.063 nan 8.210 nan 0.000 0.579 45 T N 4.187 118.515 114.554 -0.377 0.000 2.903 45 T HA 0.460 4.810 4.350 0.000 0.000 0.299 45 T C -0.503 174.352 174.700 0.259 0.000 1.093 45 T CA -1.013 61.121 62.100 0.057 0.000 1.002 45 T CB 1.524 70.493 68.868 0.168 0.000 1.127 45 T HN 0.319 nan 8.240 nan 0.000 0.488 46 L N 2.374 123.715 121.223 0.198 0.000 2.578 46 L HA 0.423 4.763 4.340 0.000 0.000 0.279 46 L C -0.078 176.961 176.870 0.282 0.000 1.227 46 L CA 1.136 56.113 54.840 0.227 0.000 0.900 46 L CB 0.012 42.154 42.059 0.137 0.000 1.144 46 L HN 0.891 nan 8.230 nan 0.000 0.496 47 S N 5.975 121.865 115.700 0.317 0.000 2.542 47 S HA 0.662 5.132 4.470 0.000 0.000 0.293 47 S C -2.674 172.004 174.600 0.131 0.000 1.089 47 S CA -0.983 57.371 58.200 0.255 0.000 0.961 47 S CB 2.050 65.437 63.200 0.312 0.000 1.062 47 S HN 0.562 nan 8.310 nan 0.000 0.483 48 P HA 0.489 nan 4.420 nan 0.000 0.282 48 P C -1.341 175.945 177.300 -0.022 0.000 1.249 48 P CA -0.649 62.462 63.100 0.018 0.000 0.806 48 P CB 0.625 32.315 31.700 -0.017 0.000 0.984 49 L N 1.215 122.429 121.223 -0.015 0.000 2.333 49 L HA 0.905 5.245 4.340 0.000 0.000 0.263 49 L C -1.367 175.482 176.870 -0.035 0.000 1.014 49 L CA -1.096 53.740 54.840 -0.008 0.000 0.820 49 L CB 1.721 43.780 42.059 0.000 0.000 1.352 49 L HN 0.174 nan 8.230 nan 0.000 0.421 50 L N 1.045 122.241 121.223 -0.045 0.000 2.493 50 L HA 1.001 5.341 4.340 0.000 0.000 0.265 50 L C -0.325 176.388 176.870 -0.263 0.000 0.954 50 L CA 0.483 55.224 54.840 -0.165 0.000 0.844 50 L CB 1.712 43.699 42.059 -0.120 0.000 1.302 50 L HN 1.095 nan 8.230 nan 0.000 0.405 51 G N 4.003 112.367 108.800 -0.726 0.000 2.663 51 G HA2 0.707 4.667 3.960 0.000 0.000 0.299 51 G HA3 0.707 4.667 3.960 0.000 0.000 0.299 51 G C -1.842 172.452 174.900 -1.011 0.000 1.372 51 G CA -0.578 44.029 45.100 -0.821 0.000 0.781 51 G HN 0.561 nan 8.290 nan 0.000 0.491 52 I N 0.323 120.626 120.570 -0.445 0.000 2.569 52 I HA 0.402 4.572 4.170 0.000 0.000 0.290 52 I C -0.420 175.873 176.117 0.292 0.000 1.088 52 I CA -0.848 60.395 61.300 -0.094 0.000 1.047 52 I CB 2.375 40.327 38.000 -0.080 0.000 1.237 52 I HN 0.751 nan 8.210 nan 0.000 0.421 53 Q N 3.211 123.248 119.800 0.395 0.000 2.351 53 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 53 Q C -1.159 174.932 176.000 0.152 0.000 1.077 53 Q CA -0.950 55.076 55.803 0.372 0.000 0.843 53 Q CB 1.724 30.661 28.738 0.331 0.000 1.367 53 Q HN 0.514 nan 8.270 nan 0.000 0.449 54 H N 0.418 119.578 119.070 0.149 0.000 2.707 54 H HA 0.149 4.705 4.556 0.000 0.000 0.359 54 H C 0.325 175.699 175.328 0.076 0.000 1.113 54 H CA -0.053 56.049 56.048 0.090 0.000 1.422 54 H CB 1.054 30.854 29.762 0.064 0.000 1.443 54 H HN 0.559 nan 8.280 nan 0.000 0.591 55 K N 1.844 122.337 120.400 0.155 0.000 2.262 55 K HA 0.094 4.414 4.320 0.000 0.000 0.200 55 K C 1.843 178.495 176.600 0.087 0.000 1.058 55 K CA 0.433 56.778 56.287 0.096 0.000 0.974 55 K CB 0.301 32.837 32.500 0.061 0.000 0.910 55 K HN 0.500 nan 8.250 nan 0.000 0.484 56 R N 0.871 121.428 120.500 0.096 0.000 2.093 56 R HA 0.106 4.446 4.340 0.000 0.000 0.224 56 R C 0.922 177.258 176.300 0.061 0.000 1.101 56 R CA 0.439 56.580 56.100 0.069 0.000 0.979 56 R CB -0.093 30.246 30.300 0.065 0.000 0.877 56 R HN 0.003 nan 8.270 nan 0.000 0.441 57 A N 0.919 123.781 122.820 0.071 0.000 2.462 57 A HA 0.074 4.394 4.320 0.000 0.000 0.243 57 A C 1.230 178.840 177.584 0.044 0.000 1.076 57 A CA 0.180 52.243 52.037 0.044 0.000 0.773 57 A CB 0.484 19.496 19.000 0.020 0.000 1.010 57 A HN 0.387 nan 8.150 nan 0.000 0.493 58 S N 1.366 117.088 115.700 0.037 0.000 2.428 58 S HA -0.067 4.403 4.470 0.000 0.000 0.230 58 S C 0.662 175.286 174.600 0.040 0.000 1.014 58 S CA 1.117 59.343 58.200 0.042 0.000 0.957 58 S CB -0.117 63.111 63.200 0.046 0.000 0.784 58 S HN 0.733 nan 8.310 nan 0.000 0.499 59 Q N 2.456 122.268 119.800 0.021 0.000 2.849 59 Q HA 0.388 4.728 4.340 0.000 0.000 0.289 59 Q C -2.796 173.162 176.000 -0.071 0.000 1.012 59 Q CA -2.136 53.650 55.803 -0.028 0.000 0.899 59 Q CB 1.660 30.387 28.738 -0.018 0.000 1.235 59 Q HN 0.441 nan 8.270 nan 0.000 0.457 60 P HA 0.036 nan 4.420 nan 0.000 0.275 60 P C -0.164 177.171 177.300 0.059 0.000 1.228 60 P CA -0.039 63.094 63.100 0.055 0.000 0.786 60 P CB 1.240 33.032 31.700 0.152 0.000 0.927 61 T N 2.896 117.455 114.554 0.008 0.000 2.828 61 T HA 0.546 4.896 4.350 0.000 0.000 0.290 61 T C 0.109 174.957 174.700 0.248 0.000 1.019 61 T CA 0.340 62.429 62.100 -0.019 0.000 1.031 61 T CB -0.085 68.716 68.868 -0.111 0.000 1.001 61 T HN 0.476 nan 8.240 nan 0.000 0.531 62 F N -2.120 117.916 119.950 0.143 0.000 2.773 62 F HA 0.784 5.311 4.527 -0.000 0.000 0.314 62 F C -0.420 175.492 175.800 0.186 0.000 1.160 62 F CA -1.358 56.767 58.000 0.209 0.000 0.920 62 F CB 1.046 40.191 39.000 0.242 0.000 1.323 62 F HN 0.802 nan 8.300 nan 0.000 0.457 63 G N 0.296 109.370 108.800 0.456 0.000 2.696 63 G HA2 0.746 4.706 3.960 0.000 0.000 0.295 63 G HA3 0.746 4.706 3.960 0.000 0.000 0.295 63 G C -2.208 172.961 174.900 0.448 0.000 1.398 63 G CA -0.866 44.415 45.100 0.303 0.000 0.920 63 G HN 1.283 nan 8.290 nan 0.000 0.492 64 F N -1.413 118.694 119.950 0.263 0.000 2.668 64 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 64 F C -0.633 175.237 175.800 0.116 0.000 1.117 64 F CA -1.223 56.844 58.000 0.113 0.000 0.951 64 F CB 1.535 40.628 39.000 0.155 0.000 1.323 64 F HN 0.446 nan 8.300 nan 0.000 0.451 65 T N 2.056 116.741 114.554 0.218 0.000 2.823 65 T HA 0.634 4.984 4.350 0.000 0.000 0.279 65 T C -0.985 173.761 174.700 0.077 0.000 0.998 65 T CA -0.621 61.529 62.100 0.083 0.000 0.994 65 T CB 1.722 70.595 68.868 0.008 0.000 0.960 65 T HN 0.573 nan 8.240 nan 0.000 0.448 66 V N 3.439 123.289 119.914 -0.107 0.000 2.384 66 V HA 0.279 4.399 4.120 0.000 0.000 0.287 66 V C -0.183 175.553 176.094 -0.597 0.000 1.020 66 V CA -0.898 61.149 62.300 -0.421 0.000 0.850 66 V CB 0.889 32.176 31.823 -0.893 0.000 0.987 66 V HN 0.951 nan 8.190 nan 0.000 0.436 67 H N 4.568 123.358 119.070 -0.466 0.000 2.820 67 H HA 0.298 4.854 4.556 0.000 0.000 0.278 67 H C -0.638 174.472 175.328 -0.363 0.000 1.142 67 H CA -0.559 55.282 56.048 -0.345 0.000 1.346 67 H CB 0.246 29.909 29.762 -0.164 0.000 1.438 67 H HN 0.668 nan 8.280 nan 0.000 0.473 68 W N 4.818 125.900 121.300 -0.364 0.000 2.308 68 W HA 0.033 4.693 4.660 0.001 0.000 0.324 68 W C 0.759 176.999 176.519 -0.465 0.000 1.387 68 W CA -0.650 56.413 57.345 -0.470 0.000 1.250 68 W CB 0.414 29.392 29.460 -0.803 0.000 1.257 68 W HN 0.671 nan 8.180 nan 0.000 0.554 69 N N 2.054 120.822 118.700 0.115 0.000 2.398 69 N HA 0.001 4.741 4.740 0.000 0.000 0.188 69 N C 0.588 176.222 175.510 0.207 0.000 1.122 69 N CA 0.450 53.627 53.050 0.211 0.000 0.866 69 N CB -0.134 38.540 38.487 0.310 0.000 0.970 69 N HN 0.473 nan 8.380 nan 0.000 0.462 70 F N -1.892 118.135 119.950 0.128 0.000 2.729 70 F HA 0.511 5.038 4.527 0.000 0.000 0.315 70 F C 0.440 176.255 175.800 0.025 0.000 1.102 70 F CA -0.820 57.220 58.000 0.067 0.000 1.204 70 F CB -0.218 38.817 39.000 0.057 0.000 1.052 70 F HN -0.145 nan 8.300 nan 0.000 0.551 71 S N -1.002 114.511 115.700 -0.313 0.000 2.688 71 S HA 0.404 4.874 4.470 0.000 0.000 0.275 71 S C 0.020 174.504 174.600 -0.194 0.000 1.175 71 S CA -0.686 57.380 58.200 -0.223 0.000 0.818 71 S CB 1.484 64.488 63.200 -0.327 0.000 1.157 71 S HN 0.024 nan 8.310 nan 0.000 0.482 72 E N 0.902 121.019 120.200 -0.137 0.000 2.465 72 E HA 0.305 4.655 4.350 0.000 0.000 0.191 72 E C -0.024 176.512 176.600 -0.108 0.000 1.053 72 E CA 0.082 56.413 56.400 -0.116 0.000 0.869 72 E CB 0.262 29.917 29.700 -0.075 0.000 0.977 72 E HN 0.511 nan 8.360 nan 0.000 0.483 73 S N 0.228 115.870 115.700 -0.098 0.000 2.652 73 S HA 0.479 4.949 4.470 0.000 0.000 0.270 73 S C 0.245 174.903 174.600 0.096 0.000 1.243 73 S CA -0.306 57.890 58.200 -0.007 0.000 0.999 73 S CB 1.553 64.733 63.200 -0.033 0.000 0.973 73 S HN -0.058 nan 8.310 nan 0.000 0.544 74 T N 1.757 116.369 114.554 0.096 0.000 2.916 74 T HA 0.535 4.885 4.350 0.000 0.000 0.298 74 T C -0.775 173.969 174.700 0.073 0.000 1.031 74 T CA -0.555 61.548 62.100 0.004 0.000 0.993 74 T CB 1.742 70.581 68.868 -0.049 0.000 1.045 74 T HN 0.498 nan 8.240 nan 0.000 0.454 75 T N 2.360 116.913 114.554 -0.002 0.000 2.856 75 T HA 0.676 5.026 4.350 0.000 0.000 0.283 75 T C -0.086 174.558 174.700 -0.094 0.000 1.008 75 T CA -0.708 61.390 62.100 -0.004 0.000 0.997 75 T CB 1.280 70.194 68.868 0.077 0.000 0.992 75 T HN 0.607 nan 8.240 nan 0.000 0.454 76 V N 0.550 120.393 119.914 -0.118 0.000 2.555 76 V HA 0.841 4.961 4.120 0.000 0.000 0.302 76 V C -1.229 174.723 176.094 -0.236 0.000 1.038 76 V CA -1.030 61.203 62.300 -0.112 0.000 0.887 76 V CB 1.008 32.794 31.823 -0.061 0.000 0.991 76 V HN 0.707 nan 8.190 nan 0.000 0.434 77 F N 1.654 121.381 119.950 -0.371 0.000 2.508 77 F HA 0.820 5.347 4.527 0.000 0.000 0.325 77 F C 0.493 176.120 175.800 -0.289 0.000 1.090 77 F CA -0.336 57.460 58.000 -0.340 0.000 0.945 77 F CB 2.408 40.938 39.000 -0.783 0.000 1.156 77 F HN 0.764 nan 8.300 nan 0.000 0.463 78 T N 0.887 115.440 114.554 -0.003 0.000 2.916 78 T HA 0.828 5.178 4.350 0.000 0.000 0.305 78 T C -0.469 174.052 174.700 -0.298 0.000 1.119 78 T CA -0.155 61.837 62.100 -0.179 0.000 1.008 78 T CB 1.538 70.329 68.868 -0.129 0.000 1.129 78 T HN 1.027 nan 8.240 nan 0.000 0.480 79 G N 1.672 110.011 108.800 -0.769 0.000 2.364 79 G HA2 0.515 4.475 3.960 0.000 0.000 0.286 79 G HA3 0.515 4.475 3.960 0.000 0.000 0.286 79 G C -1.951 172.430 174.900 -0.864 0.000 1.241 79 G CA -0.502 44.221 45.100 -0.629 0.000 0.887 79 G HN 0.798 nan 8.290 nan 0.000 0.484 80 Q N -1.251 118.308 119.800 -0.402 0.000 2.345 80 Q HA 0.519 4.859 4.340 0.000 0.000 0.275 80 Q C -1.346 174.552 176.000 -0.169 0.000 1.063 80 Q CA -0.725 54.881 55.803 -0.328 0.000 0.819 80 Q CB 2.554 30.952 28.738 -0.566 0.000 1.356 80 Q HN 0.838 nan 8.270 nan 0.000 0.418 81 c N 4.865 123.421 118.600 -0.074 0.000 2.303 81 c HA 0.630 5.200 4.570 0.000 0.000 0.341 81 c C -1.019 172.934 174.090 -0.227 0.000 1.244 81 c CA -0.320 55.975 56.329 -0.057 0.000 1.765 81 c CB -1.192 41.322 42.510 0.007 0.000 2.379 81 c HN 0.666 nan 8.230 nan 0.000 0.530 82 F N 5.783 125.819 119.950 0.144 0.000 2.450 82 F HA 0.649 5.176 4.527 0.000 0.000 0.332 82 F C 0.419 176.290 175.800 0.118 0.000 1.093 82 F CA -0.796 57.273 58.000 0.114 0.000 1.003 82 F CB 1.102 40.164 39.000 0.102 0.000 1.151 82 F HN 0.339 nan 8.300 nan 0.000 0.474 83 I N 2.986 123.730 120.570 0.291 0.000 2.362 83 I HA 0.241 4.411 4.170 0.000 0.000 0.289 83 I C -0.526 175.688 176.117 0.162 0.000 0.994 83 I CA -0.882 60.533 61.300 0.191 0.000 1.158 83 I CB 1.229 39.310 38.000 0.134 0.000 1.315 83 I HN 0.548 nan 8.210 nan 0.000 0.451 84 D N 5.607 126.084 120.400 0.128 0.000 2.451 84 D HA 0.126 4.766 4.640 0.000 0.000 0.259 84 D C 1.178 177.517 176.300 0.065 0.000 1.201 84 D CA -0.690 53.361 54.000 0.086 0.000 1.028 84 D CB 0.586 41.427 40.800 0.068 0.000 1.095 84 D HN 0.579 nan 8.370 nan 0.000 0.539 85 R N -0.135 120.393 120.500 0.046 0.000 2.241 85 R HA -0.092 4.248 4.340 0.000 0.000 0.224 85 R C 0.356 176.677 176.300 0.034 0.000 1.101 85 R CA 1.276 57.398 56.100 0.037 0.000 0.995 85 R CB -0.896 29.419 30.300 0.026 0.000 0.870 85 R HN 0.424 nan 8.270 nan 0.000 0.463 86 N N -0.043 118.678 118.700 0.036 0.000 2.280 86 N HA 0.142 4.882 4.740 0.000 0.000 0.192 86 N C 0.384 175.914 175.510 0.034 0.000 1.109 86 N CA 0.346 53.414 53.050 0.031 0.000 0.855 86 N CB 1.256 39.760 38.487 0.027 0.000 0.974 86 N HN 0.463 nan 8.380 nan 0.000 0.482 87 G N 1.343 110.170 108.800 0.045 0.000 2.157 87 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 87 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 87 G C 0.091 175.025 174.900 0.057 0.000 0.979 87 G CA -0.071 45.058 45.100 0.048 0.000 0.650 87 G HN 0.378 nan 8.290 nan 0.000 0.529 88 K N 1.039 121.479 120.400 0.067 0.000 2.298 88 K HA 0.443 4.763 4.320 0.000 0.000 0.280 88 K C 0.133 176.813 176.600 0.134 0.000 1.032 88 K CA -0.223 56.113 56.287 0.081 0.000 0.958 88 K CB 0.329 32.875 32.500 0.077 0.000 0.978 88 K HN 0.391 nan 8.250 nan 0.000 0.472 89 E N 2.366 122.665 120.200 0.164 0.000 2.191 89 E HA 0.311 4.661 4.350 0.000 0.000 0.278 89 E C -1.181 175.639 176.600 0.367 0.000 0.972 89 E CA -0.959 55.604 56.400 0.272 0.000 0.804 89 E CB 2.096 31.987 29.700 0.318 0.000 1.110 89 E HN 0.215 nan 8.360 nan 0.000 0.394 90 V N 3.990 124.132 119.914 0.380 0.000 2.638 90 V HA 0.295 4.415 4.120 0.000 0.000 0.306 90 V C -0.524 175.780 176.094 0.351 0.000 1.052 90 V CA -0.818 61.719 62.300 0.396 0.000 0.885 90 V CB 1.551 33.577 31.823 0.338 0.000 0.999 90 V HN 0.539 nan 8.190 nan 0.000 0.424 91 L N 4.999 126.388 121.223 0.277 0.000 2.257 91 L HA 0.541 4.882 4.340 0.000 0.000 0.290 91 L C 0.054 177.178 176.870 0.423 0.000 1.044 91 L CA -0.579 54.399 54.840 0.230 0.000 0.810 91 L CB 0.870 42.880 42.059 -0.081 0.000 1.193 91 L HN 0.445 nan 8.230 nan 0.000 0.425 92 K N 3.266 123.910 120.400 0.406 0.000 2.253 92 K HA 0.450 4.770 4.320 0.000 0.000 0.277 92 K C -0.016 176.783 176.600 0.332 0.000 1.053 92 K CA -0.247 56.275 56.287 0.392 0.000 0.892 92 K CB 1.830 34.580 32.500 0.417 0.000 1.102 92 K HN 0.711 nan 8.250 nan 0.000 0.469 93 T N -0.051 114.754 114.554 0.417 0.000 2.906 93 T HA 0.670 5.020 4.350 0.000 0.000 0.295 93 T C -0.061 174.849 174.700 0.350 0.000 1.061 93 T CA -0.996 61.342 62.100 0.396 0.000 1.000 93 T CB 1.474 70.744 68.868 0.670 0.000 1.103 93 T HN 0.204 nan 8.240 nan 0.000 0.486 94 M N 2.416 122.139 119.600 0.205 0.000 2.598 94 M HA 0.591 5.071 4.480 0.000 0.000 0.317 94 M C -0.965 175.361 176.300 0.044 0.000 1.179 94 M CA -0.714 54.618 55.300 0.054 0.000 0.936 94 M CB 2.185 34.759 32.600 -0.043 0.000 1.713 94 M HN 0.938 nan 8.290 nan 0.000 0.460 95 W N 1.872 123.087 121.300 -0.141 0.000 3.031 95 W HA 0.780 5.440 4.660 -0.000 0.000 0.337 95 W C -2.593 173.774 176.519 -0.253 0.000 1.187 95 W CA -0.969 56.144 57.345 -0.388 0.000 1.166 95 W CB 1.042 29.953 29.460 -0.915 0.000 1.437 95 W HN 0.514 nan 8.180 nan 0.000 0.551 96 L N 3.591 124.899 121.223 0.142 0.000 2.356 96 L HA 0.425 4.765 4.340 0.000 0.000 0.277 96 L C -0.828 176.172 176.870 0.218 0.000 0.996 96 L CA -1.042 53.890 54.840 0.154 0.000 0.822 96 L CB 1.885 43.959 42.059 0.024 0.000 1.256 96 L HN 0.306 nan 8.230 nan 0.000 0.413 97 L N 4.217 125.621 121.223 0.302 0.000 2.295 97 L HA 0.519 4.859 4.340 0.000 0.000 0.281 97 L C -0.299 176.623 176.870 0.087 0.000 1.018 97 L CA -0.397 54.536 54.840 0.155 0.000 0.841 97 L CB 1.035 43.154 42.059 0.101 0.000 1.218 97 L HN 0.509 nan 8.230 nan 0.000 0.424 98 R N 3.250 123.780 120.500 0.051 0.000 2.202 98 R HA 0.607 4.947 4.340 0.000 0.000 0.334 98 R C -0.421 175.875 176.300 -0.007 0.000 1.036 98 R CA 0.089 56.197 56.100 0.014 0.000 0.878 98 R CB 0.601 30.904 30.300 0.006 0.000 1.067 98 R HN 0.820 nan 8.270 nan 0.000 0.457 99 S N 2.105 117.783 115.700 -0.036 0.000 2.654 99 S HA 0.369 4.839 4.470 0.000 0.000 0.283 99 S C -0.164 174.399 174.600 -0.062 0.000 1.180 99 S CA -0.810 57.354 58.200 -0.060 0.000 1.021 99 S CB 1.602 64.753 63.200 -0.083 0.000 1.018 99 S HN 0.559 nan 8.310 nan 0.000 0.532 100 S N 0.863 116.522 115.700 -0.068 0.000 2.499 100 S HA 0.504 4.974 4.470 0.000 0.000 0.275 100 S C -0.091 174.458 174.600 -0.085 0.000 1.257 100 S CA -0.526 57.636 58.200 -0.064 0.000 1.050 100 S CB -0.682 62.481 63.200 -0.061 0.000 0.937 100 S HN 1.218 nan 8.310 nan 0.000 0.490 101 V N 3.536 123.407 119.914 -0.073 0.000 3.019 101 V HA 0.600 4.720 4.120 0.000 0.000 0.317 101 V C 1.039 177.090 176.094 -0.070 0.000 1.094 101 V CA -0.808 61.431 62.300 -0.103 0.000 1.000 101 V CB 1.376 33.161 31.823 -0.064 0.000 1.060 101 V HN 0.854 nan 8.190 nan 0.000 0.443 102 N N 1.353 119.972 118.700 -0.134 0.000 2.188 102 N HA -0.041 4.699 4.740 0.000 0.000 0.184 102 N C 0.169 175.715 175.510 0.061 0.000 1.018 102 N CA 1.851 54.864 53.050 -0.062 0.000 0.858 102 N CB 0.042 38.448 38.487 -0.134 0.000 0.989 102 N HN 1.105 nan 8.380 nan 0.000 0.426 103 D N -3.008 117.502 120.400 0.182 0.000 2.692 103 D HA 0.084 4.724 4.640 0.000 0.000 0.290 103 D C 0.268 176.686 176.300 0.196 0.000 1.281 103 D CA -0.720 53.385 54.000 0.176 0.000 0.804 103 D CB 0.134 41.035 40.800 0.168 0.000 1.331 103 D HN -0.047 nan 8.370 nan 0.000 0.432 104 I N 0.527 121.167 120.570 0.116 0.000 2.567 104 I HA -0.200 3.970 4.170 0.000 0.000 0.257 104 I C 1.838 178.010 176.117 0.092 0.000 1.184 104 I CA 1.647 63.002 61.300 0.091 0.000 1.451 104 I CB -0.037 37.998 38.000 0.058 0.000 1.089 104 I HN 0.558 nan 8.210 nan 0.000 0.441 105 S N -0.309 115.419 115.700 0.046 0.000 2.469 105 S HA -0.198 4.272 4.470 0.000 0.000 0.238 105 S C 1.479 176.056 174.600 -0.039 0.000 0.998 105 S CA 0.915 59.083 58.200 -0.053 0.000 0.957 105 S CB -0.620 62.458 63.200 -0.203 0.000 0.764 105 S HN 0.593 nan 8.310 nan 0.000 0.514 106 Y N 1.128 121.508 120.300 0.133 0.000 2.458 106 Y HA 0.312 4.862 4.550 0.000 0.000 0.256 106 Y C 1.803 177.613 175.900 -0.150 0.000 1.159 106 Y CA -0.478 57.637 58.100 0.024 0.000 1.261 106 Y CB -0.259 38.173 38.460 -0.047 0.000 1.119 106 Y HN 0.317 nan 8.280 nan 0.000 0.524 107 D N 0.618 121.089 120.400 0.119 0.000 2.149 107 D HA -0.227 4.413 4.640 0.000 0.000 0.198 107 D C 2.072 178.370 176.300 -0.003 0.000 0.990 107 D CA 1.707 55.736 54.000 0.048 0.000 0.839 107 D CB -0.216 40.636 40.800 0.087 0.000 0.948 107 D HN 0.490 nan 8.370 nan 0.000 0.460 108 W N 1.992 123.314 121.300 0.038 0.000 2.341 108 W HA -0.179 4.481 4.660 0.000 0.000 0.283 108 W C 1.016 177.557 176.519 0.036 0.000 1.215 108 W CA 1.195 58.555 57.345 0.025 0.000 1.211 108 W CB -0.811 28.654 29.460 0.008 0.000 1.131 108 W HN 0.183 nan 8.180 nan 0.000 0.552 109 K N 0.379 120.155 120.400 -1.040 0.000 2.397 109 K HA 0.507 4.827 4.320 0.000 0.000 0.202 109 K C 1.511 177.849 176.600 -0.436 0.000 1.022 109 K CA 0.587 56.274 56.287 -1.001 0.000 1.141 109 K CB 0.096 31.611 32.500 -1.641 0.000 0.857 109 K HN -0.029 nan 8.250 nan 0.000 0.514 110 A N 0.894 123.555 122.820 -0.265 0.000 2.238 110 A HA 0.119 4.440 4.320 0.000 0.000 0.210 110 A C 0.226 177.764 177.584 -0.077 0.000 1.179 110 A CA 0.210 52.158 52.037 -0.148 0.000 0.827 110 A CB 0.190 19.130 19.000 -0.100 0.000 0.856 110 A HN 0.245 nan 8.150 nan 0.000 0.488 111 T N 1.139 115.661 114.554 -0.054 0.000 2.892 111 T HA 0.551 4.901 4.350 0.000 0.000 0.311 111 T C -0.454 174.252 174.700 0.010 0.000 1.033 111 T CA -0.255 61.841 62.100 -0.006 0.000 0.991 111 T CB 0.975 69.843 68.868 -0.000 0.000 0.981 111 T HN 0.185 nan 8.240 nan 0.000 0.457 112 L N 2.835 124.095 121.223 0.061 0.000 2.375 112 L HA 0.738 5.078 4.340 0.000 0.000 0.271 112 L C 0.058 176.956 176.870 0.047 0.000 1.107 112 L CA -0.847 54.051 54.840 0.096 0.000 0.806 112 L CB 1.299 43.492 42.059 0.223 0.000 1.146 112 L HN 0.319 nan 8.230 nan 0.000 0.447 113 V N 1.504 121.309 119.914 -0.182 0.000 2.823 113 V HA 0.985 5.105 4.120 0.000 0.000 0.312 113 V C -0.119 175.355 176.094 -1.033 0.000 1.072 113 V CA 0.160 62.152 62.300 -0.514 0.000 0.937 113 V CB 1.786 33.436 31.823 -0.289 0.000 1.013 113 V HN 0.871 nan 8.190 nan 0.000 0.430 114 G N 3.880 111.593 108.800 -1.810 0.000 2.554 114 G HA2 0.577 4.537 3.960 0.000 0.000 0.306 114 G HA3 0.577 4.537 3.960 0.000 0.000 0.306 114 G C -1.801 172.377 174.900 -1.203 0.000 1.320 114 G CA -0.099 44.076 45.100 -1.541 0.000 0.800 114 G HN 1.380 nan 8.290 nan 0.000 0.481 115 Y N -1.000 119.000 120.300 -0.501 0.000 2.602 115 Y HA 0.851 5.401 4.550 0.000 0.000 0.342 115 Y C -0.650 175.478 175.900 0.380 0.000 1.029 115 Y CA -1.459 56.608 58.100 -0.055 0.000 1.080 115 Y CB 1.778 40.237 38.460 -0.003 0.000 1.284 115 Y HN 0.583 nan 8.280 nan 0.000 0.485 116 N N 1.000 120.034 118.700 0.556 0.000 2.446 116 N HA 0.319 5.060 4.740 0.000 0.000 0.272 116 N C -2.197 173.568 175.510 0.426 0.000 1.127 116 N CA -1.051 52.224 53.050 0.375 0.000 0.896 116 N CB 1.456 40.167 38.487 0.374 0.000 1.658 116 N HN 0.577 nan 8.380 nan 0.000 0.483 117 N N 1.414 120.270 118.700 0.261 0.000 2.372 117 N HA 0.464 5.204 4.740 0.000 0.000 0.291 117 N C -1.477 174.124 175.510 0.152 0.000 1.024 117 N CA -0.074 53.157 53.050 0.301 0.000 0.873 117 N CB 1.280 39.937 38.487 0.283 0.000 1.206 117 N HN 0.332 nan 8.380 nan 0.000 0.486 118 F N 0.095 120.194 119.950 0.249 0.000 2.508 118 F HA 0.485 5.012 4.527 0.001 0.000 0.325 118 F C 0.952 176.979 175.800 0.377 0.000 1.090 118 F CA -0.671 57.484 58.000 0.258 0.000 0.945 118 F CB 2.042 41.119 39.000 0.128 0.000 1.156 118 F HN 0.282 nan 8.300 nan 0.000 0.463 119 T N -0.750 114.160 114.554 0.594 0.000 2.901 119 T HA 0.564 4.914 4.350 0.000 0.000 0.293 119 T C -0.437 174.478 174.700 0.357 0.000 1.084 119 T CA -1.292 61.113 62.100 0.508 0.000 1.008 119 T CB 1.640 70.665 68.868 0.261 0.000 1.170 119 T HN 0.488 nan 8.240 nan 0.000 0.509 120 R N 0.252 120.715 120.500 -0.061 0.000 2.543 120 R HA 0.325 4.665 4.340 0.000 0.000 0.277 120 R C -0.505 175.667 176.300 -0.213 0.000 1.074 120 R CA -0.744 55.069 56.100 -0.479 0.000 1.076 120 R CB 0.419 30.343 30.300 -0.626 0.000 0.993 120 R HN 0.521 nan 8.270 nan 0.000 0.459 121 L N 2.545 123.628 121.223 -0.235 0.000 2.328 121 L HA 0.168 4.509 4.340 0.000 0.000 0.280 121 L C -0.356 176.410 176.870 -0.173 0.000 1.111 121 L CA 1.002 55.759 54.840 -0.137 0.000 0.909 121 L CB 0.025 42.025 42.059 -0.099 0.000 1.277 121 L HN 0.792 nan 8.230 nan 0.000 0.433 122 S N 0.000 115.617 115.700 -0.139 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.131 58.200 -0.116 0.000 1.107 122 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517