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 1hn4_1_B DATA FIRST_RESID -7 DATA SEQUENCE QEGISSRXAL WQFRSMIKcA IPGSHPLMDF NNYGcYcGLG GSGTPVDELD DATA SEQUENCE RccETHDNcY RDAKNLDScK FLVDNPYTES YSYScSNTEI TcNSKNNAcE DATA SEQUENCE AFIcNcDRNA AIcFSKAPYN KEHKNLDXXX Xc 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 -7 Q HA 0.000 nan 4.340 nan 0.000 0.214 -7 Q C 0.000 176.050 176.000 0.084 0.000 1.003 -7 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 -7 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 -6 E N 0.180 120.441 120.200 0.103 0.000 2.415 -6 E HA 0.446 4.798 4.350 0.004 0.000 0.260 -6 E C 1.329 178.043 176.600 0.190 0.000 1.016 -6 E CA 2.256 58.740 56.400 0.140 0.000 0.924 -6 E CB 0.176 29.949 29.700 0.123 0.000 0.961 -6 E HN 1.979 nan 8.360 nan 0.000 0.459 -5 G N 3.832 112.802 108.800 0.283 0.000 2.176 -5 G HA2 -0.318 3.644 3.960 0.004 0.000 0.232 -5 G HA3 -0.318 3.644 3.960 0.004 0.000 0.232 -5 G C 1.011 176.084 174.900 0.288 0.000 0.986 -5 G CA -0.041 45.286 45.100 0.377 0.000 0.643 -5 G HN 0.717 nan 8.290 nan 0.000 0.522 -4 I N -1.365 119.283 120.570 0.131 0.000 4.624 -4 I HA -0.352 3.821 4.170 0.004 0.000 0.049 -4 I C 0.930 177.084 176.117 0.061 0.000 0.621 -4 I CA 2.586 63.883 61.300 -0.006 0.000 0.836 -4 I CB -1.592 36.291 38.000 -0.195 0.000 0.765 -4 I HN 1.790 nan 8.210 nan 0.000 0.159 -3 S N -1.360 114.413 115.700 0.122 0.000 2.587 -3 S HA 0.529 5.001 4.470 0.004 0.000 0.269 -3 S C 0.085 174.800 174.600 0.191 0.000 1.154 -3 S CA -0.146 58.150 58.200 0.160 0.000 0.824 -3 S CB 1.795 65.091 63.200 0.161 0.000 1.118 -3 S HN 0.119 nan 8.310 nan 0.000 0.462 -2 S N 0.807 116.616 115.700 0.182 0.000 2.368 -2 S HA 0.007 4.479 4.470 0.004 0.000 0.225 -2 S C 1.194 175.937 174.600 0.239 0.000 1.030 -2 S CA 0.929 59.248 58.200 0.198 0.000 0.999 -2 S CB -0.492 62.793 63.200 0.141 0.000 0.844 -2 S HN 0.614 nan 8.310 nan 0.000 0.459 2 L N -0.434 121.003 121.223 0.357 0.000 2.083 2 L HA -0.153 4.190 4.340 0.004 0.000 0.209 2 L C 2.455 179.547 176.870 0.370 0.000 1.083 2 L CA 1.792 56.878 54.840 0.410 0.000 0.752 2 L CB -0.248 42.022 42.059 0.352 0.000 0.899 2 L HN 0.792 nan 8.230 nan 0.000 0.433 3 W N 0.926 122.335 121.300 0.181 0.000 2.388 3 W HA -0.178 4.484 4.660 0.003 0.000 0.294 3 W C 2.326 178.934 176.519 0.148 0.000 1.212 3 W CA 1.411 58.839 57.345 0.139 0.000 1.271 3 W CB -0.077 29.442 29.460 0.100 0.000 1.126 3 W HN 0.292 nan 8.180 nan 0.000 0.535 4 Q N -0.668 119.328 119.800 0.327 0.000 2.079 4 Q HA -0.224 4.119 4.340 0.004 0.000 0.200 4 Q C 2.185 178.338 176.000 0.255 0.000 0.974 4 Q CA 1.721 57.663 55.803 0.232 0.000 0.840 4 Q CB -0.905 27.838 28.738 0.010 0.000 0.898 4 Q HN 0.196 nan 8.270 nan 0.000 0.430 5 F N 1.918 121.946 119.950 0.129 0.000 2.134 5 F HA -0.188 4.341 4.527 0.003 0.000 0.299 5 F C 2.381 178.168 175.800 -0.022 0.000 1.097 5 F CA 1.545 59.593 58.000 0.080 0.000 1.264 5 F CB -0.371 38.713 39.000 0.140 0.000 1.001 5 F HN -0.083 nan 8.300 nan 0.000 0.479 6 R N 0.341 120.771 120.500 -0.118 0.000 2.083 6 R HA -0.180 4.162 4.340 0.004 0.000 0.237 6 R C 2.544 178.685 176.300 -0.264 0.000 1.137 6 R CA 2.093 58.007 56.100 -0.311 0.000 0.951 6 R CB -0.622 29.437 30.300 -0.402 0.000 0.851 6 R HN 0.458 nan 8.270 nan 0.000 0.434 7 S N 0.214 115.803 115.700 -0.186 0.000 2.382 7 S HA -0.223 4.249 4.470 0.004 0.000 0.228 7 S C 2.073 176.709 174.600 0.061 0.000 1.027 7 S CA 1.415 59.593 58.200 -0.037 0.000 0.991 7 S CB -0.357 62.921 63.200 0.130 0.000 0.823 7 S HN 0.461 nan 8.310 nan 0.000 0.469 8 M N 0.756 120.355 119.600 -0.001 0.000 2.175 8 M HA 0.105 4.587 4.480 0.004 0.000 0.264 8 M C 1.902 178.126 176.300 -0.127 0.000 1.063 8 M CA 1.390 56.619 55.300 -0.119 0.000 1.119 8 M CB -0.281 32.156 32.600 -0.273 0.000 1.377 8 M HN 0.357 nan 8.290 nan 0.000 0.415 9 I N 0.022 120.461 120.570 -0.218 0.000 2.315 9 I HA -0.298 3.874 4.170 0.004 0.000 0.248 9 I C 2.029 178.091 176.117 -0.092 0.000 1.117 9 I CA 1.240 62.410 61.300 -0.216 0.000 1.404 9 I CB -0.368 37.449 38.000 -0.305 0.000 1.071 9 I HN 0.236 nan 8.210 nan 0.000 0.419 10 K N -0.050 120.297 120.400 -0.088 0.000 2.209 10 K HA -0.193 4.129 4.320 0.004 0.000 0.204 10 K C 2.286 178.870 176.600 -0.026 0.000 1.048 10 K CA 1.368 57.616 56.287 -0.065 0.000 0.940 10 K CB -0.397 32.057 32.500 -0.078 0.000 0.729 10 K HN 0.449 nan 8.250 nan 0.000 0.451 11 c N 0.775 119.380 118.600 0.008 0.000 2.453 11 c HA 0.017 4.589 4.570 0.004 0.000 0.277 11 c C 2.827 176.925 174.090 0.013 0.000 1.262 11 c CA 1.204 57.560 56.329 0.044 0.000 1.718 11 c CB -0.760 41.829 42.510 0.131 0.000 2.031 11 c HN 0.513 nan 8.230 nan 0.000 0.480 12 A N -0.082 122.730 122.820 -0.013 0.000 1.968 12 A HA 0.254 4.577 4.320 0.004 0.000 0.217 12 A C 1.041 178.618 177.584 -0.013 0.000 1.169 12 A CA 1.080 53.103 52.037 -0.022 0.000 0.638 12 A CB -0.382 18.584 19.000 -0.057 0.000 0.812 12 A HN 0.664 nan 8.150 nan 0.000 0.446 13 I N 1.741 122.305 120.570 -0.011 0.000 2.464 13 I HA 0.233 4.405 4.170 0.004 0.000 0.277 13 I C -2.603 173.489 176.117 -0.043 0.000 1.040 13 I CA -2.286 59.011 61.300 -0.005 0.000 1.153 13 I CB 1.752 39.783 38.000 0.053 0.000 1.274 13 I HN 0.047 nan 8.210 nan 0.000 0.469 14 P HA 0.036 nan 4.420 nan 0.000 0.265 14 P C 0.900 178.134 177.300 -0.111 0.000 1.193 14 P CA 0.762 63.824 63.100 -0.065 0.000 0.765 14 P CB 1.022 32.697 31.700 -0.041 0.000 0.823 15 G N 1.919 110.626 108.800 -0.156 0.000 2.179 15 G HA2 -0.251 3.711 3.960 0.004 0.000 0.260 15 G HA3 -0.251 3.711 3.960 0.004 0.000 0.260 15 G C 0.322 174.927 174.900 -0.493 0.000 0.977 15 G CA 0.366 45.318 45.100 -0.246 0.000 0.641 15 G HN 0.892 nan 8.290 nan 0.000 0.533 16 S N 0.242 115.703 115.700 -0.397 0.000 2.592 16 S HA 0.599 5.071 4.470 0.004 0.000 0.271 16 S C -0.060 174.159 174.600 -0.636 0.000 1.326 16 S CA -0.350 57.588 58.200 -0.437 0.000 1.024 16 S CB 1.032 64.153 63.200 -0.133 0.000 0.921 16 S HN 0.382 nan 8.310 nan 0.000 0.527 17 H N 1.669 120.637 119.070 -0.169 0.000 2.541 17 H HA 0.299 4.857 4.556 0.004 0.000 0.246 17 H C -2.244 172.979 175.328 -0.174 0.000 1.341 17 H CA -1.824 54.133 56.048 -0.150 0.000 1.469 17 H CB 0.719 30.394 29.762 -0.145 0.000 1.472 17 H HN 0.443 nan 8.280 nan 0.000 0.503 18 P HA -0.265 nan 4.420 nan 0.000 0.218 18 P C 1.853 179.160 177.300 0.013 0.000 1.165 18 P CA 0.998 64.119 63.100 0.035 0.000 0.922 18 P CB 0.467 32.140 31.700 -0.044 0.000 0.794 19 L N -1.525 119.700 121.223 0.003 0.000 2.046 19 L HA -0.118 4.225 4.340 0.004 0.000 0.208 19 L C 2.455 179.329 176.870 0.006 0.000 1.077 19 L CA 1.843 56.702 54.840 0.031 0.000 0.747 19 L CB -1.139 40.945 42.059 0.042 0.000 0.896 19 L HN -0.081 nan 8.230 nan 0.000 0.432 20 M N -1.291 118.296 119.600 -0.021 0.000 2.159 20 M HA -0.195 4.287 4.480 0.004 0.000 0.263 20 M C 1.365 177.611 176.300 -0.090 0.000 1.063 20 M CA 2.120 57.396 55.300 -0.039 0.000 1.110 20 M CB -0.214 32.360 32.600 -0.043 0.000 1.374 20 M HN 0.280 nan 8.290 nan 0.000 0.411 21 D N -0.285 119.962 120.400 -0.255 0.000 2.197 21 D HA -0.001 4.641 4.640 0.004 0.000 0.212 21 D C 1.151 177.132 176.300 -0.532 0.000 0.963 21 D CA 1.230 54.919 54.000 -0.518 0.000 0.864 21 D CB -0.196 39.917 40.800 -1.145 0.000 1.009 21 D HN 0.402 nan 8.370 nan 0.000 0.479 22 F N 0.365 120.257 119.950 -0.097 0.000 2.639 22 F HA 0.244 4.773 4.527 0.003 0.000 0.300 22 F C 0.480 176.250 175.800 -0.050 0.000 1.109 22 F CA -0.716 57.155 58.000 -0.215 0.000 1.335 22 F CB -0.470 38.278 39.000 -0.421 0.000 1.014 22 F HN -0.224 nan 8.300 nan 0.000 0.537 23 N N 0.511 119.286 118.700 0.124 0.000 2.314 23 N HA 0.253 4.995 4.740 0.004 0.000 0.304 23 N C -0.134 175.460 175.510 0.139 0.000 1.073 23 N CA -0.395 52.740 53.050 0.141 0.000 0.822 23 N CB 0.740 39.295 38.487 0.114 0.000 1.280 23 N HN 0.024 nan 8.380 nan 0.000 0.489 24 N N 1.506 120.287 118.700 0.136 0.000 2.727 24 N HA -0.269 4.473 4.740 0.004 0.000 0.251 24 N C -2.055 173.539 175.510 0.140 0.000 1.040 24 N CA 0.851 53.965 53.050 0.106 0.000 0.712 24 N CB -1.587 36.944 38.487 0.073 0.000 0.912 24 N HN 0.609 nan 8.380 nan 0.000 0.545 25 Y N 0.152 120.464 120.300 0.019 0.000 2.406 25 Y HA 0.543 5.095 4.550 0.003 0.000 0.340 25 Y C 1.046 176.950 175.900 0.007 0.000 0.975 25 Y CA 0.537 58.633 58.100 -0.006 0.000 1.056 25 Y CB 1.277 39.716 38.460 -0.035 0.000 1.210 25 Y HN 0.525 nan 8.280 nan 0.000 0.448 26 G N 2.639 111.265 108.800 -0.291 0.000 2.578 26 G HA2 -0.330 3.632 3.960 0.004 0.000 0.275 26 G HA3 -0.330 3.632 3.960 0.004 0.000 0.275 26 G C 0.602 175.477 174.900 -0.042 0.000 1.271 26 G CA 0.073 45.081 45.100 -0.154 0.000 0.941 26 G HN 0.921 nan 8.290 nan 0.000 0.564 27 c N -1.303 117.306 118.600 0.015 0.000 2.735 27 c HA 0.418 4.991 4.570 0.004 0.000 0.271 27 c C 1.902 175.833 174.090 -0.264 0.000 1.281 27 c CA 1.248 57.505 56.329 -0.120 0.000 1.719 27 c CB -1.006 41.413 42.510 -0.151 0.000 2.024 27 c HN 0.500 nan 8.230 nan 0.000 0.566 28 Y N -1.375 118.969 120.300 0.073 0.000 2.430 28 Y HA 0.253 4.806 4.550 0.005 0.000 0.254 28 Y C 1.318 177.297 175.900 0.132 0.000 1.088 28 Y CA -0.370 57.787 58.100 0.094 0.000 1.267 28 Y CB -0.202 38.314 38.460 0.093 0.000 1.204 28 Y HN 0.089 nan 8.280 nan 0.000 0.515 29 c N 2.351 121.123 118.600 0.287 0.000 2.383 29 c HA 0.682 5.255 4.570 0.004 0.000 0.350 29 c C 1.155 175.366 174.090 0.203 0.000 1.173 29 c CA 0.376 56.857 56.329 0.254 0.000 1.645 29 c CB -1.323 41.340 42.510 0.254 0.000 2.221 29 c HN 0.797 nan 8.230 nan 0.000 0.528 30 G N 2.590 111.507 108.800 0.195 0.000 2.250 30 G HA2 0.163 4.125 3.960 0.004 0.000 0.252 30 G HA3 0.163 4.125 3.960 0.004 0.000 0.252 30 G C -1.094 173.889 174.900 0.139 0.000 1.325 30 G CA -0.915 44.279 45.100 0.157 0.000 1.091 30 G HN 0.635 nan 8.290 nan 0.000 0.476 31 L N 2.495 123.781 121.223 0.104 0.000 2.530 31 L HA 0.512 4.855 4.340 0.004 0.000 0.273 31 L C 1.531 178.438 176.870 0.061 0.000 1.141 31 L CA 2.450 57.343 54.840 0.090 0.000 0.905 31 L CB -0.184 41.917 42.059 0.070 0.000 1.202 31 L HN 2.643 nan 8.230 nan 0.000 0.473 32 G N 3.450 112.297 108.800 0.078 0.000 2.574 32 G HA2 0.212 4.175 3.960 0.004 0.000 0.282 32 G HA3 0.212 4.175 3.960 0.004 0.000 0.282 32 G C 0.233 175.128 174.900 -0.009 0.000 1.257 32 G CA -0.112 45.019 45.100 0.051 0.000 0.956 32 G HN 2.079 nan 8.290 nan 0.000 0.560 33 G N -2.641 106.083 108.800 -0.127 0.000 2.352 33 G HA2 0.684 4.647 3.960 0.004 0.000 0.305 33 G HA3 0.684 4.647 3.960 0.004 0.000 0.305 33 G C -0.523 174.034 174.900 -0.572 0.000 1.537 33 G CA 0.911 45.724 45.100 -0.478 0.000 0.959 33 G HN 2.837 nan 8.290 nan 0.000 0.668 34 S N -0.766 114.469 115.700 -0.776 0.000 2.636 34 S HA 1.048 5.520 4.470 0.004 0.000 0.268 34 S C 0.541 175.008 174.600 -0.223 0.000 1.159 34 S CA 0.462 58.465 58.200 -0.327 0.000 0.815 34 S CB 1.271 64.394 63.200 -0.128 0.000 1.130 34 S HN 3.097 nan 8.310 nan 0.000 0.471 35 G N 0.316 109.137 108.800 0.035 0.000 2.681 35 G HA2 0.037 3.999 3.960 0.004 0.000 0.220 35 G HA3 0.037 3.999 3.960 0.004 0.000 0.220 35 G C -0.397 174.628 174.900 0.207 0.000 1.353 35 G CA -0.330 44.814 45.100 0.073 0.000 0.872 35 G HN 1.542 nan 8.290 nan 0.000 0.557 36 T N 4.141 118.774 114.554 0.133 0.000 2.749 36 T HA 0.564 4.916 4.350 0.004 0.000 0.295 36 T C -1.745 173.051 174.700 0.160 0.000 0.936 36 T CA -0.140 62.035 62.100 0.126 0.000 1.060 36 T CB 1.487 70.386 68.868 0.051 0.000 0.904 36 T HN 0.661 nan 8.240 nan 0.000 0.500 37 P HA 0.008 nan 4.420 nan 0.000 0.262 37 P C 1.240 178.576 177.300 0.059 0.000 1.182 37 P CA -0.163 63.028 63.100 0.151 0.000 0.761 37 P CB 0.674 32.375 31.700 0.002 0.000 0.795 38 V N -0.271 119.650 119.914 0.011 0.000 2.970 38 V HA -0.029 4.093 4.120 0.004 0.000 0.260 38 V C 0.447 176.523 176.094 -0.030 0.000 1.100 38 V CA 1.579 63.799 62.300 -0.134 0.000 1.122 38 V CB -1.262 30.287 31.823 -0.456 0.000 0.721 38 V HN 0.675 nan 8.190 nan 0.000 0.483 39 D N -2.481 117.974 120.400 0.091 0.000 2.792 39 D HA 0.154 4.797 4.640 0.004 0.000 0.335 39 D C 0.681 177.060 176.300 0.131 0.000 1.353 39 D CA 0.040 54.133 54.000 0.156 0.000 0.839 39 D CB 0.782 41.755 40.800 0.288 0.000 1.396 39 D HN -0.094 nan 8.370 nan 0.000 0.479 40 E N 0.064 120.332 120.200 0.113 0.000 2.058 40 E HA -0.126 4.226 4.350 0.004 0.000 0.194 40 E C 1.809 178.469 176.600 0.100 0.000 0.997 40 E CA 1.557 58.009 56.400 0.085 0.000 0.801 40 E CB -0.377 29.366 29.700 0.071 0.000 0.746 40 E HN 0.497 nan 8.360 nan 0.000 0.450 41 L N 0.365 121.654 121.223 0.110 0.000 2.012 41 L HA -0.233 4.109 4.340 0.004 0.000 0.210 41 L C 2.021 178.956 176.870 0.108 0.000 1.073 41 L CA 2.184 57.056 54.840 0.053 0.000 0.748 41 L CB -0.427 41.556 42.059 -0.127 0.000 0.891 41 L HN 0.249 nan 8.230 nan 0.000 0.431 42 D N -0.510 120.017 120.400 0.211 0.000 2.178 42 D HA -0.224 4.418 4.640 0.004 0.000 0.201 42 D C 2.293 178.664 176.300 0.119 0.000 0.980 42 D CA 0.764 54.907 54.000 0.240 0.000 0.842 42 D CB -0.021 40.933 40.800 0.257 0.000 0.948 42 D HN 0.057 nan 8.370 nan 0.000 0.472 43 R N 0.135 120.670 120.500 0.058 0.000 2.115 43 R HA -0.044 4.298 4.340 0.004 0.000 0.230 43 R C 2.074 178.377 176.300 0.005 0.000 1.111 43 R CA 0.724 56.804 56.100 -0.033 0.000 0.976 43 R CB -1.018 29.271 30.300 -0.018 0.000 0.870 43 R HN 0.286 nan 8.270 nan 0.000 0.445 44 c N -0.169 118.491 118.600 0.100 0.000 2.429 44 c HA -0.126 4.447 4.570 0.004 0.000 0.277 44 c C 3.006 177.228 174.090 0.219 0.000 1.262 44 c CA 0.709 57.136 56.329 0.163 0.000 1.733 44 c CB -1.139 41.586 42.510 0.359 0.000 2.010 44 c HN 0.583 nan 8.230 nan 0.000 0.483 45 c N 0.139 118.910 118.600 0.286 0.000 2.446 45 c HA -0.112 4.460 4.570 0.004 0.000 0.277 45 c C 2.665 176.863 174.090 0.181 0.000 1.275 45 c CA 1.215 57.726 56.329 0.305 0.000 1.727 45 c CB -1.429 41.270 42.510 0.315 0.000 2.010 45 c HN 0.688 nan 8.230 nan 0.000 0.486 46 E N 0.652 120.848 120.200 -0.006 0.000 2.077 46 E HA -0.212 4.140 4.350 0.004 0.000 0.193 46 E C 1.910 178.445 176.600 -0.109 0.000 0.989 46 E CA 1.732 57.974 56.400 -0.264 0.000 0.800 46 E CB -0.103 29.073 29.700 -0.874 0.000 0.746 46 E HN 0.565 nan 8.360 nan 0.000 0.452 47 T N 0.151 114.658 114.554 -0.078 0.000 2.746 47 T HA -0.186 4.166 4.350 0.004 0.000 0.267 47 T C 1.629 176.291 174.700 -0.064 0.000 1.039 47 T CA 1.302 63.363 62.100 -0.065 0.000 1.142 47 T CB -0.416 68.416 68.868 -0.060 0.000 0.866 47 T HN 0.359 nan 8.240 nan 0.000 0.444 48 H N 1.163 120.142 119.070 -0.152 0.000 2.389 48 H HA -0.090 4.468 4.556 0.003 0.000 0.299 48 H C 1.600 176.757 175.328 -0.285 0.000 1.081 48 H CA 1.442 57.316 56.048 -0.290 0.000 1.345 48 H CB 0.025 29.574 29.762 -0.355 0.000 1.393 48 H HN 0.274 nan 8.280 nan 0.000 0.520 49 D N 0.434 120.785 120.400 -0.080 0.000 2.117 49 D HA -0.135 4.507 4.640 0.004 0.000 0.197 49 D C 1.918 178.205 176.300 -0.021 0.000 0.987 49 D CA 0.621 54.599 54.000 -0.037 0.000 0.829 49 D CB -0.309 40.573 40.800 0.136 0.000 0.961 49 D HN 0.386 nan 8.370 nan 0.000 0.460 50 N N 0.352 119.042 118.700 -0.017 0.000 2.166 50 N HA -0.120 4.622 4.740 0.004 0.000 0.186 50 N C 1.943 177.465 175.510 0.021 0.000 1.019 50 N CA 0.393 53.448 53.050 0.008 0.000 0.856 50 N CB -0.726 37.756 38.487 -0.008 0.000 0.993 50 N HN 0.213 nan 8.380 nan 0.000 0.426 51 c N 0.316 118.891 118.600 -0.042 0.000 2.429 51 c HA -0.062 4.511 4.570 0.004 0.000 0.277 51 c C 2.481 176.681 174.090 0.182 0.000 1.262 51 c CA 0.290 56.624 56.329 0.009 0.000 1.733 51 c CB -1.341 41.049 42.510 -0.200 0.000 2.010 51 c HN 0.475 nan 8.230 nan 0.000 0.483 52 Y N -0.123 120.070 120.300 -0.179 0.000 2.333 52 Y HA -0.167 4.385 4.550 0.003 0.000 0.290 52 Y C 2.868 178.745 175.900 -0.037 0.000 1.144 52 Y CA 1.195 59.221 58.100 -0.125 0.000 1.228 52 Y CB -0.234 38.113 38.460 -0.188 0.000 0.985 52 Y HN 0.339 nan 8.280 nan 0.000 0.542 53 R N 0.574 121.155 120.500 0.135 0.000 2.073 53 R HA -0.149 4.193 4.340 0.004 0.000 0.229 53 R C 1.414 177.734 176.300 0.034 0.000 1.120 53 R CA 1.810 57.949 56.100 0.066 0.000 0.967 53 R CB -0.092 30.242 30.300 0.056 0.000 0.862 53 R HN 0.244 nan 8.270 nan 0.000 0.436 54 D N 0.470 120.917 120.400 0.079 0.000 2.144 54 D HA -0.117 4.525 4.640 0.004 0.000 0.199 54 D C 1.712 177.926 176.300 -0.144 0.000 0.984 54 D CA 1.408 55.420 54.000 0.020 0.000 0.834 54 D CB -0.270 40.636 40.800 0.176 0.000 0.955 54 D HN 0.352 nan 8.370 nan 0.000 0.465 55 A N 1.317 124.148 122.820 0.017 0.000 1.865 55 A HA -0.231 4.091 4.320 0.004 0.000 0.217 55 A C 1.996 179.458 177.584 -0.205 0.000 1.191 55 A CA 1.611 53.568 52.037 -0.133 0.000 0.623 55 A CB -0.498 18.580 19.000 0.131 0.000 0.826 55 A HN 0.162 nan 8.150 nan 0.000 0.444 56 K N -0.189 120.126 120.400 -0.141 0.000 2.360 56 K HA -0.083 4.239 4.320 0.004 0.000 0.201 56 K C 0.813 177.324 176.600 -0.148 0.000 1.046 56 K CA 1.124 57.316 56.287 -0.158 0.000 0.945 56 K CB -0.156 32.278 32.500 -0.111 0.000 0.750 56 K HN 0.405 nan 8.250 nan 0.000 0.464 57 N N 0.487 119.099 118.700 -0.147 0.000 2.336 57 N HA 0.055 4.797 4.740 0.004 0.000 0.189 57 N C 0.107 175.517 175.510 -0.166 0.000 1.113 57 N CA 0.246 53.217 53.050 -0.132 0.000 0.858 57 N CB 0.358 38.785 38.487 -0.101 0.000 0.970 57 N HN 0.113 nan 8.380 nan 0.000 0.471 58 L N 1.343 122.425 121.223 -0.235 0.000 2.380 58 L HA 0.077 4.419 4.340 0.004 0.000 0.273 58 L C 1.223 178.003 176.870 -0.151 0.000 1.138 58 L CA -0.398 54.295 54.840 -0.244 0.000 0.832 58 L CB 0.818 42.653 42.059 -0.373 0.000 1.124 58 L HN -0.113 nan 8.230 nan 0.000 0.454 59 D N 0.572 120.907 120.400 -0.108 0.000 2.149 59 D HA -0.139 4.504 4.640 0.004 0.000 0.198 59 D C 1.887 178.170 176.300 -0.029 0.000 0.990 59 D CA 1.364 55.327 54.000 -0.060 0.000 0.839 59 D CB 0.187 40.961 40.800 -0.044 0.000 0.948 59 D HN 0.512 nan 8.370 nan 0.000 0.460 60 S N -0.445 115.237 115.700 -0.030 0.000 2.474 60 S HA -0.085 4.388 4.470 0.004 0.000 0.235 60 S C 1.666 176.335 174.600 0.115 0.000 0.997 60 S CA 0.284 58.507 58.200 0.038 0.000 0.949 60 S CB 0.046 63.262 63.200 0.027 0.000 0.766 60 S HN 0.335 nan 8.310 nan 0.000 0.517 61 c N 1.632 120.222 118.600 -0.017 0.000 2.688 61 c HA 0.306 4.879 4.570 0.004 0.000 0.297 61 c C 1.885 175.821 174.090 -0.257 0.000 1.308 61 c CA -0.894 55.335 56.329 -0.167 0.000 1.726 61 c CB -1.133 41.219 42.510 -0.263 0.000 1.982 61 c HN 0.527 nan 8.230 nan 0.000 0.604 62 K N 1.629 121.997 120.400 -0.053 0.000 2.152 62 K HA -0.173 4.149 4.320 0.004 0.000 0.206 62 K C 1.489 178.053 176.600 -0.059 0.000 1.048 62 K CA 1.542 57.796 56.287 -0.054 0.000 0.933 62 K CB -0.216 32.290 32.500 0.010 0.000 0.721 62 K HN 0.765 nan 8.250 nan 0.000 0.447 63 F N -0.228 119.681 119.950 -0.067 0.000 2.451 63 F HA -0.034 4.496 4.527 0.005 0.000 0.299 63 F C 1.361 177.094 175.800 -0.112 0.000 1.101 63 F CA 0.691 58.644 58.000 -0.079 0.000 1.436 63 F CB -0.712 38.245 39.000 -0.070 0.000 1.074 63 F HN -0.144 nan 8.300 nan 0.000 0.553 64 L N 0.107 120.800 121.223 -0.883 0.000 2.362 64 L HA -0.105 4.237 4.340 0.004 0.000 0.219 64 L C 2.394 179.059 176.870 -0.342 0.000 1.134 64 L CA 0.232 54.663 54.840 -0.681 0.000 0.807 64 L CB -0.628 41.022 42.059 -0.682 0.000 0.927 64 L HN 0.140 nan 8.230 nan 0.000 0.447 65 V N 0.019 119.787 119.914 -0.242 0.000 2.255 65 V HA -0.297 3.825 4.120 0.004 0.000 0.247 65 V C 1.808 177.838 176.094 -0.106 0.000 1.051 65 V CA 2.112 64.328 62.300 -0.140 0.000 1.018 65 V CB -0.340 31.428 31.823 -0.092 0.000 0.641 65 V HN 0.495 nan 8.190 nan 0.000 0.445 66 D N -1.216 119.124 120.400 -0.099 0.000 2.380 66 D HA 0.053 4.695 4.640 0.004 0.000 0.212 66 D C 0.577 176.788 176.300 -0.149 0.000 1.021 66 D CA 0.363 54.325 54.000 -0.063 0.000 0.884 66 D CB 0.045 40.838 40.800 -0.012 0.000 1.001 66 D HN 0.392 nan 8.370 nan 0.000 0.506 67 N N 1.696 120.227 118.700 -0.281 0.000 2.696 67 N HA 0.124 4.866 4.740 0.004 0.000 0.308 67 N C -1.940 173.140 175.510 -0.717 0.000 1.915 67 N CA -0.940 51.695 53.050 -0.692 0.000 0.906 67 N CB 1.910 40.202 38.487 -0.326 0.000 1.284 67 N HN 0.072 nan 8.380 nan 0.000 0.488 68 P HA -0.163 nan 4.420 nan 0.000 0.219 68 P C 0.954 178.113 177.300 -0.236 0.000 1.146 68 P CA 1.117 64.005 63.100 -0.354 0.000 0.808 68 P CB -0.118 31.462 31.700 -0.201 0.000 0.779 69 Y N -0.038 120.285 120.300 0.039 0.000 2.632 69 Y HA 0.118 4.669 4.550 0.002 0.000 0.301 69 Y C 1.736 177.681 175.900 0.075 0.000 1.172 69 Y CA 0.767 58.898 58.100 0.052 0.000 1.328 69 Y CB -2.079 36.407 38.460 0.042 0.000 1.016 69 Y HN -0.032 nan 8.280 nan 0.000 0.529 70 T N -3.792 110.777 114.554 0.025 0.000 3.060 70 T HA 0.054 4.406 4.350 0.004 0.000 0.249 70 T C 0.451 175.259 174.700 0.181 0.000 1.079 70 T CA -0.243 61.939 62.100 0.136 0.000 1.013 70 T CB 0.086 69.019 68.868 0.107 0.000 0.975 70 T HN 0.284 nan 8.240 nan 0.000 0.518 71 E N 2.572 122.895 120.200 0.205 0.000 2.343 71 E HA 0.438 4.790 4.350 0.004 0.000 0.269 71 E C -0.699 175.978 176.600 0.127 0.000 1.047 71 E CA 0.020 56.565 56.400 0.241 0.000 0.874 71 E CB 1.428 31.240 29.700 0.186 0.000 1.033 71 E HN 0.546 nan 8.360 nan 0.000 0.409 72 S N 2.795 118.566 115.700 0.119 0.000 2.580 72 S HA 0.473 4.946 4.470 0.004 0.000 0.281 72 S C -1.259 173.392 174.600 0.085 0.000 1.129 72 S CA -0.933 57.276 58.200 0.014 0.000 0.862 72 S CB 0.383 63.589 63.200 0.010 0.000 1.090 72 S HN 0.483 nan 8.310 nan 0.000 0.451 73 Y N -0.429 119.959 120.300 0.146 0.000 2.662 73 Y HA 0.899 5.451 4.550 0.003 0.000 0.335 73 Y C -0.171 175.831 175.900 0.170 0.000 1.066 73 Y CA -1.264 56.921 58.100 0.142 0.000 1.116 73 Y CB 1.022 39.563 38.460 0.136 0.000 1.308 73 Y HN 0.837 nan 8.280 nan 0.000 0.502 74 S N 1.103 117.089 115.700 0.477 0.000 2.472 74 S HA 0.760 5.233 4.470 0.004 0.000 0.303 74 S C -1.580 173.284 174.600 0.440 0.000 1.099 74 S CA -0.393 58.013 58.200 0.343 0.000 1.077 74 S CB 0.235 63.539 63.200 0.172 0.000 1.031 74 S HN 0.944 nan 8.310 nan 0.000 0.487 75 Y N 1.105 121.543 120.300 0.229 0.000 2.624 75 Y HA 0.733 5.285 4.550 0.004 0.000 0.334 75 Y C -0.975 174.993 175.900 0.113 0.000 1.155 75 Y CA -0.944 57.253 58.100 0.161 0.000 1.046 75 Y CB 0.728 39.311 38.460 0.206 0.000 1.316 75 Y HN 0.607 nan 8.280 nan 0.000 0.457 76 S N 1.449 117.172 115.700 0.039 0.000 2.566 76 S HA 0.712 5.185 4.470 0.004 0.000 0.298 76 S C -1.309 173.338 174.600 0.079 0.000 1.083 76 S CA -0.708 57.441 58.200 -0.086 0.000 0.978 76 S CB 1.521 64.714 63.200 -0.013 0.000 1.073 76 S HN 1.250 nan 8.310 nan 0.000 0.491 77 c N 2.246 120.855 118.600 0.015 0.000 2.369 77 c HA 0.841 5.413 4.570 0.004 0.000 0.322 77 c C -0.558 173.561 174.090 0.048 0.000 1.258 77 c CA -0.072 56.320 56.329 0.104 0.000 1.487 77 c CB 0.337 42.927 42.510 0.134 0.000 2.165 77 c HN 0.903 nan 8.230 nan 0.000 0.483 78 S N 4.582 120.312 115.700 0.050 0.000 2.775 78 S HA 0.321 4.793 4.470 0.004 0.000 0.277 78 S C -0.287 174.328 174.600 0.025 0.000 1.156 78 S CA -0.354 57.863 58.200 0.029 0.000 1.081 78 S CB 0.792 64.006 63.200 0.023 0.000 1.054 78 S HN 1.022 nan 8.310 nan 0.000 0.482 79 N N 2.910 121.622 118.700 0.020 0.000 2.688 79 N HA -0.249 4.494 4.740 0.004 0.000 0.258 79 N C 0.710 176.229 175.510 0.015 0.000 1.016 79 N CA 1.965 55.023 53.050 0.014 0.000 0.747 79 N CB -1.340 37.152 38.487 0.010 0.000 0.895 79 N HN 1.174 nan 8.380 nan 0.000 0.543 80 T N -6.441 108.126 114.554 0.021 0.000 7.578 80 T HA -0.317 4.036 4.350 0.004 0.000 0.299 80 T C 0.068 174.781 174.700 0.022 0.000 2.097 80 T CA 2.476 64.587 62.100 0.019 0.000 3.248 80 T CB -2.318 66.553 68.868 0.005 0.000 2.014 80 T HN 1.192 nan 8.240 nan 0.000 1.198 81 E N 0.772 120.989 120.200 0.029 0.000 2.229 81 E HA 0.710 5.062 4.350 0.004 0.000 0.283 81 E C 0.156 176.791 176.600 0.058 0.000 1.030 81 E CA -0.351 56.066 56.400 0.028 0.000 0.836 81 E CB 0.498 30.211 29.700 0.022 0.000 1.068 81 E HN 0.778 nan 8.360 nan 0.000 0.401 82 I N 2.082 122.681 120.570 0.048 0.000 2.353 82 I HA 0.398 4.570 4.170 0.004 0.000 0.293 82 I C -0.019 176.143 176.117 0.075 0.000 0.992 82 I CA -0.547 60.807 61.300 0.090 0.000 1.268 82 I CB 2.213 40.214 38.000 0.002 0.000 1.387 82 I HN 0.444 nan 8.210 nan 0.000 0.478 83 T N 4.766 119.405 114.554 0.142 0.000 2.906 83 T HA 0.249 4.601 4.350 0.004 0.000 0.302 83 T C -0.541 174.237 174.700 0.130 0.000 1.002 83 T CA -0.334 61.822 62.100 0.093 0.000 0.988 83 T CB 0.728 69.640 68.868 0.073 0.000 0.972 83 T HN 0.502 nan 8.240 nan 0.000 0.447 84 c N 4.311 122.945 118.600 0.057 0.000 2.576 84 c HA 0.285 4.857 4.570 0.004 0.000 0.401 84 c C 1.265 175.394 174.090 0.065 0.000 1.314 84 c CA -0.909 55.450 56.329 0.050 0.000 1.855 84 c CB -0.800 41.669 42.510 -0.069 0.000 2.537 84 c HN 0.778 nan 8.230 nan 0.000 0.578 85 N N 1.799 120.562 118.700 0.106 0.000 2.483 85 N HA -0.038 4.705 4.740 0.004 0.000 0.264 85 N C 1.252 176.798 175.510 0.060 0.000 1.197 85 N CA 0.361 53.460 53.050 0.082 0.000 0.927 85 N CB 1.043 39.589 38.487 0.098 0.000 1.065 85 N HN 0.833 nan 8.380 nan 0.000 0.461 86 S N 3.071 118.796 115.700 0.043 0.000 2.507 86 S HA -0.170 4.302 4.470 0.004 0.000 0.235 86 S C 1.427 176.049 174.600 0.038 0.000 0.988 86 S CA 0.921 59.142 58.200 0.034 0.000 0.944 86 S CB -0.178 63.037 63.200 0.025 0.000 0.762 86 S HN 0.803 nan 8.310 nan 0.000 0.526 87 K N 1.326 121.753 120.400 0.045 0.000 2.432 87 K HA 0.070 4.392 4.320 0.004 0.000 0.196 87 K C 0.148 176.781 176.600 0.054 0.000 1.038 87 K CA 0.193 56.506 56.287 0.043 0.000 0.986 87 K CB -0.542 31.983 32.500 0.041 0.000 0.782 87 K HN 0.371 nan 8.250 nan 0.000 0.485 88 N N 2.615 121.358 118.700 0.072 0.000 2.412 88 N HA -0.077 4.665 4.740 0.004 0.000 0.254 88 N C -0.356 175.197 175.510 0.072 0.000 1.232 88 N CA -0.256 52.849 53.050 0.092 0.000 0.880 88 N CB 0.325 38.875 38.487 0.105 0.000 1.076 88 N HN 0.387 nan 8.380 nan 0.000 0.458 89 N N 1.238 119.982 118.700 0.074 0.000 2.327 89 N HA 0.185 4.927 4.740 0.004 0.000 0.257 89 N C 0.804 176.363 175.510 0.082 0.000 1.281 89 N CA -0.284 52.801 53.050 0.058 0.000 0.942 89 N CB 0.122 38.629 38.487 0.034 0.000 1.199 89 N HN 0.471 nan 8.380 nan 0.000 0.532 90 A N -0.410 122.453 122.820 0.073 0.000 1.873 90 A HA -0.235 4.087 4.320 0.004 0.000 0.218 90 A C 2.496 180.156 177.584 0.126 0.000 1.193 90 A CA 2.054 54.141 52.037 0.084 0.000 0.629 90 A CB -1.469 17.564 19.000 0.054 0.000 0.826 90 A HN 0.832 nan 8.150 nan 0.000 0.447 91 c N -0.254 118.436 118.600 0.150 0.000 2.453 91 c HA -0.088 4.484 4.570 0.004 0.000 0.277 91 c C 2.633 176.852 174.090 0.215 0.000 1.262 91 c CA 1.499 57.939 56.329 0.185 0.000 1.718 91 c CB -1.447 41.246 42.510 0.306 0.000 2.031 91 c HN 0.712 nan 8.230 nan 0.000 0.480 92 E N 0.850 121.185 120.200 0.224 0.000 2.077 92 E HA -0.155 4.197 4.350 0.004 0.000 0.193 92 E C 2.406 179.095 176.600 0.148 0.000 0.989 92 E CA 1.383 57.925 56.400 0.237 0.000 0.800 92 E CB -0.329 29.514 29.700 0.238 0.000 0.746 92 E HN 0.752 nan 8.360 nan 0.000 0.452 93 A N 1.158 124.046 122.820 0.113 0.000 1.877 93 A HA -0.200 4.122 4.320 0.004 0.000 0.216 93 A C 2.002 179.593 177.584 0.012 0.000 1.186 93 A CA 1.179 53.241 52.037 0.041 0.000 0.620 93 A CB -0.774 18.263 19.000 0.063 0.000 0.822 93 A HN 0.295 nan 8.150 nan 0.000 0.443 94 F N 0.542 120.467 119.950 -0.043 0.000 2.095 94 F HA -0.161 4.368 4.527 0.003 0.000 0.298 94 F C 2.027 177.774 175.800 -0.087 0.000 1.104 94 F CA 1.833 59.797 58.000 -0.060 0.000 1.232 94 F CB -0.194 38.779 39.000 -0.046 0.000 0.987 94 F HN 0.179 nan 8.300 nan 0.000 0.475 95 I N -1.205 119.395 120.570 0.051 0.000 2.315 95 I HA -0.328 3.844 4.170 0.004 0.000 0.248 95 I C 2.758 178.740 176.117 -0.226 0.000 1.117 95 I CA 1.093 62.375 61.300 -0.029 0.000 1.404 95 I CB -0.744 37.303 38.000 0.079 0.000 1.071 95 I HN 0.337 nan 8.210 nan 0.000 0.419 96 c N 1.076 119.381 118.600 -0.492 0.000 2.429 96 c HA -0.190 4.382 4.570 0.004 0.000 0.277 96 c C 2.742 176.521 174.090 -0.518 0.000 1.262 96 c CA 1.556 57.287 56.329 -0.996 0.000 1.733 96 c CB -1.459 40.488 42.510 -0.937 0.000 2.010 96 c HN 0.548 nan 8.230 nan 0.000 0.483 97 N N -0.459 118.009 118.700 -0.387 0.000 2.166 97 N HA -0.136 4.606 4.740 0.004 0.000 0.186 97 N C 1.784 177.083 175.510 -0.351 0.000 1.019 97 N CA 1.922 54.766 53.050 -0.344 0.000 0.856 97 N CB -0.227 38.042 38.487 -0.363 0.000 0.993 97 N HN 0.597 nan 8.380 nan 0.000 0.426 98 c N 0.921 119.286 118.600 -0.392 0.000 2.432 98 c HA -0.085 4.488 4.570 0.004 0.000 0.277 98 c C 2.242 176.217 174.090 -0.191 0.000 1.249 98 c CA 0.511 56.647 56.329 -0.322 0.000 1.725 98 c CB -1.029 41.325 42.510 -0.260 0.000 2.028 98 c HN 0.503 nan 8.230 nan 0.000 0.477 99 D N -0.000 120.308 120.400 -0.153 0.000 2.117 99 D HA -0.115 4.527 4.640 0.004 0.000 0.197 99 D C 2.279 178.515 176.300 -0.108 0.000 0.987 99 D CA 0.969 54.911 54.000 -0.097 0.000 0.829 99 D CB -0.515 40.327 40.800 0.071 0.000 0.961 99 D HN 0.481 nan 8.370 nan 0.000 0.460 100 R N 0.590 120.970 120.500 -0.200 0.000 2.073 100 R HA -0.105 4.237 4.340 0.004 0.000 0.234 100 R C 1.786 177.973 176.300 -0.189 0.000 1.134 100 R CA 1.265 57.246 56.100 -0.198 0.000 0.952 100 R CB 0.016 30.195 30.300 -0.202 0.000 0.850 100 R HN 0.061 nan 8.270 nan 0.000 0.433 101 N N 0.503 119.086 118.700 -0.196 0.000 2.166 101 N HA -0.158 4.584 4.740 0.004 0.000 0.186 101 N C 1.575 176.943 175.510 -0.238 0.000 1.019 101 N CA 1.574 54.512 53.050 -0.187 0.000 0.856 101 N CB -0.342 38.038 38.487 -0.179 0.000 0.993 101 N HN 0.355 nan 8.380 nan 0.000 0.426 102 A N 0.948 123.588 122.820 -0.300 0.000 1.898 102 A HA 0.096 4.418 4.320 0.004 0.000 0.216 102 A C 2.385 179.432 177.584 -0.895 0.000 1.181 102 A CA 1.739 53.422 52.037 -0.590 0.000 0.620 102 A CB -0.776 17.844 19.000 -0.633 0.000 0.819 102 A HN 0.302 nan 8.150 nan 0.000 0.442 103 A N 0.103 122.601 122.820 -0.536 0.000 1.883 103 A HA -0.115 4.207 4.320 0.004 0.000 0.217 103 A C 2.123 179.536 177.584 -0.286 0.000 1.186 103 A CA 1.615 53.382 52.037 -0.449 0.000 0.624 103 A CB -0.639 18.212 19.000 -0.249 0.000 0.822 103 A HN 0.500 nan 8.150 nan 0.000 0.444 104 I N -1.086 119.356 120.570 -0.214 0.000 2.179 104 I HA -0.294 3.878 4.170 0.004 0.000 0.242 104 I C 2.694 178.755 176.117 -0.094 0.000 1.088 104 I CA 1.221 62.447 61.300 -0.123 0.000 1.357 104 I CB -0.492 37.446 38.000 -0.104 0.000 1.051 104 I HN 0.540 nan 8.210 nan 0.000 0.409 105 c N 0.917 119.435 118.600 -0.135 0.000 2.413 105 c HA -0.221 4.351 4.570 0.004 0.000 0.276 105 c C 2.853 176.996 174.090 0.088 0.000 1.236 105 c CA 0.746 57.048 56.329 -0.045 0.000 1.735 105 c CB -1.064 41.401 42.510 -0.075 0.000 2.031 105 c HN 0.429 nan 8.230 nan 0.000 0.474 106 F N 2.095 121.924 119.950 -0.202 0.000 2.126 106 F HA -0.083 4.446 4.527 0.003 0.000 0.299 106 F C 2.889 178.620 175.800 -0.117 0.000 1.096 106 F CA 1.748 59.576 58.000 -0.287 0.000 1.255 106 F CB -1.607 36.943 39.000 -0.749 0.000 0.997 106 F HN 0.416 nan 8.300 nan 0.000 0.479 107 S N -0.527 115.230 115.700 0.094 0.000 2.474 107 S HA -0.126 4.346 4.470 0.004 0.000 0.235 107 S C 1.517 176.153 174.600 0.059 0.000 0.997 107 S CA 0.860 59.100 58.200 0.067 0.000 0.949 107 S CB -0.394 62.816 63.200 0.017 0.000 0.766 107 S HN 0.442 nan 8.310 nan 0.000 0.517 108 K N 0.562 120.996 120.400 0.057 0.000 2.373 108 K HA 0.437 4.759 4.320 0.004 0.000 0.200 108 K C 0.233 176.869 176.600 0.060 0.000 1.054 108 K CA 0.239 56.554 56.287 0.045 0.000 1.065 108 K CB 0.864 33.378 32.500 0.024 0.000 0.886 108 K HN 0.395 nan 8.250 nan 0.000 0.546 109 A N 3.520 126.391 122.820 0.085 0.000 2.301 109 A HA 0.353 4.676 4.320 0.004 0.000 0.298 109 A C -2.317 175.325 177.584 0.097 0.000 1.185 109 A CA -1.460 50.629 52.037 0.086 0.000 0.830 109 A CB -0.041 19.016 19.000 0.094 0.000 1.112 109 A HN -0.047 nan 8.150 nan 0.000 0.508 110 P HA 0.015 nan 4.420 nan 0.000 0.269 110 P C -1.259 176.111 177.300 0.115 0.000 1.209 110 P CA 0.326 63.480 63.100 0.092 0.000 0.776 110 P CB 0.345 32.082 31.700 0.062 0.000 0.876 111 Y N 2.666 122.971 120.300 0.009 0.000 2.369 111 Y HA 0.250 4.803 4.550 0.004 0.000 0.337 111 Y C 0.017 175.939 175.900 0.036 0.000 0.961 111 Y CA -0.491 57.611 58.100 0.003 0.000 1.186 111 Y CB 0.531 38.956 38.460 -0.058 0.000 1.139 111 Y HN 0.236 nan 8.280 nan 0.000 0.494 112 N N 5.777 124.387 118.700 -0.149 0.000 2.527 112 N HA 0.124 4.867 4.740 0.004 0.000 0.236 112 N C 1.013 176.384 175.510 -0.233 0.000 0.999 112 N CA 0.111 53.028 53.050 -0.222 0.000 0.935 112 N CB 1.682 39.832 38.487 -0.562 0.000 1.132 112 N HN 0.861 nan 8.380 nan 0.000 0.511 113 K N 2.184 122.567 120.400 -0.028 0.000 2.160 113 K HA -0.187 4.135 4.320 0.004 0.000 0.206 113 K C 1.411 177.970 176.600 -0.067 0.000 1.047 113 K CA 1.423 57.740 56.287 0.050 0.000 0.930 113 K CB -0.668 31.900 32.500 0.113 0.000 0.720 113 K HN 0.672 nan 8.250 nan 0.000 0.450 114 E N 0.028 120.147 120.200 -0.135 0.000 2.510 114 E HA -0.177 4.176 4.350 0.004 0.000 0.202 114 E C 0.491 177.082 176.600 -0.015 0.000 1.072 114 E CA 1.040 57.386 56.400 -0.090 0.000 0.883 114 E CB -0.587 29.060 29.700 -0.089 0.000 0.818 114 E HN 0.908 nan 8.360 nan 0.000 0.548 115 H N 0.202 119.075 119.070 -0.327 0.000 2.592 115 H HA 0.248 4.806 4.556 0.004 0.000 0.279 115 H C -0.098 174.808 175.328 -0.703 0.000 1.089 115 H CA -0.547 55.166 56.048 -0.558 0.000 1.150 115 H CB 0.627 29.908 29.762 -0.801 0.000 1.575 115 H HN -0.042 nan 8.280 nan 0.000 0.547 116 K N 1.659 121.887 120.400 -0.288 0.000 2.174 116 K HA 0.067 4.389 4.320 0.004 0.000 0.275 116 K C 0.065 176.611 176.600 -0.089 0.000 1.015 116 K CA -0.647 55.551 56.287 -0.149 0.000 0.933 116 K CB 0.904 33.411 32.500 0.011 0.000 1.025 116 K HN 0.112 nan 8.250 nan 0.000 0.463 117 N N 2.001 120.671 118.700 -0.051 0.000 2.556 117 N HA -0.212 4.530 4.740 0.004 0.000 0.288 117 N C -0.749 174.727 175.510 -0.057 0.000 1.226 117 N CA 0.282 53.312 53.050 -0.034 0.000 0.719 117 N CB -0.588 37.891 38.487 -0.014 0.000 0.923 117 N HN 0.560 nan 8.380 nan 0.000 0.544 118 L N 0.369 121.548 121.223 -0.074 0.000 3.058 118 L HA 0.576 4.918 4.340 0.004 0.000 0.179 118 L C 1.343 178.176 176.870 -0.061 0.000 1.400 118 L CA 0.795 55.586 54.840 -0.082 0.000 1.241 118 L CB -0.535 41.449 42.059 -0.124 0.000 1.515 118 L HN 0.580 nan 8.230 nan 0.000 0.724 124 c N 0.000 118.563 118.600 -0.062 0.000 2.653 124 c HA 0.000 4.572 4.570 0.004 0.000 0.325 124 c CA 0.000 56.287 56.329 -0.070 0.000 1.963 124 c CB 0.000 42.441 42.510 -0.116 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568