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 2rd4_1_B DATA FIRST_RESID 1 DATA SEQUENCE NRWQFKNMIS cTVPSXRSWW DFADYGcYcG RGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAEKISG cNPRFRTYSY EcTAGTLTcT GRNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLQARcN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.458 175.510 -0.086 0.000 1.280 1 N CA 0.000 52.944 53.050 -0.177 0.000 0.885 1 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 2 R N -0.025 120.417 120.500 -0.096 0.000 2.190 2 R HA -0.220 4.145 4.340 0.042 0.000 0.255 2 R C 1.204 177.456 176.300 -0.081 0.000 1.143 2 R CA 2.552 58.619 56.100 -0.056 0.000 0.965 2 R CB -0.965 29.230 30.300 -0.176 0.000 0.889 2 R HN 0.731 nan 8.270 nan 0.000 0.448 3 W N 1.058 122.218 121.300 -0.234 0.000 2.358 3 W HA -0.149 4.522 4.660 0.019 0.000 0.303 3 W C 2.180 178.597 176.519 -0.170 0.000 1.208 3 W CA 2.103 59.304 57.345 -0.240 0.000 1.274 3 W CB -0.210 29.148 29.460 -0.170 0.000 1.138 3 W HN 0.316 nan 8.180 nan 0.000 0.515 4 Q N -1.307 118.546 119.800 0.090 0.000 2.124 4 Q HA -0.232 4.133 4.340 0.042 0.000 0.202 4 Q C 2.144 178.091 176.000 -0.088 0.000 0.977 4 Q CA 1.559 57.378 55.803 0.027 0.000 0.850 4 Q CB -0.769 27.889 28.738 -0.133 0.000 0.901 4 Q HN 0.294 nan 8.270 nan 0.000 0.429 5 F N 1.734 121.562 119.950 -0.203 0.000 2.333 5 F HA -0.108 4.445 4.527 0.042 0.000 0.300 5 F C 1.482 177.099 175.800 -0.305 0.000 1.083 5 F CA 1.182 59.058 58.000 -0.206 0.000 1.395 5 F CB 0.070 39.005 39.000 -0.109 0.000 1.056 5 F HN -0.129 nan 8.300 nan 0.000 0.529 6 K N -0.262 119.803 120.400 -0.558 0.000 2.116 6 K HA -0.086 4.259 4.320 0.042 0.000 0.203 6 K C 1.772 178.076 176.600 -0.493 0.000 1.052 6 K CA 1.029 56.888 56.287 -0.714 0.000 0.952 6 K CB -0.178 31.671 32.500 -1.085 0.000 0.729 6 K HN 0.200 nan 8.250 nan 0.000 0.446 7 N N 0.752 119.183 118.700 -0.449 0.000 2.331 7 N HA -0.044 4.721 4.740 0.042 0.000 0.180 7 N C 1.681 177.136 175.510 -0.091 0.000 1.019 7 N CA 0.991 53.901 53.050 -0.234 0.000 0.881 7 N CB 0.068 38.500 38.487 -0.092 0.000 0.972 7 N HN 0.217 nan 8.380 nan 0.000 0.435 8 M N 0.322 119.837 119.600 -0.142 0.000 2.132 8 M HA -0.027 4.478 4.480 0.042 0.000 0.263 8 M C 1.934 178.135 176.300 -0.165 0.000 1.065 8 M CA 1.134 56.370 55.300 -0.108 0.000 1.122 8 M CB -0.169 32.359 32.600 -0.120 0.000 1.365 8 M HN 0.045 nan 8.290 nan 0.000 0.411 9 I N -0.937 119.452 120.570 -0.301 0.000 2.394 9 I HA -0.242 3.953 4.170 0.042 0.000 0.251 9 I C 2.632 178.683 176.117 -0.111 0.000 1.136 9 I CA 0.947 62.075 61.300 -0.287 0.000 1.425 9 I CB -0.400 37.356 38.000 -0.407 0.000 1.079 9 I HN 0.277 nan 8.210 nan 0.000 0.425 10 S N -0.186 115.459 115.700 -0.092 0.000 2.402 10 S HA -0.215 4.280 4.470 0.042 0.000 0.229 10 S C 2.192 176.787 174.600 -0.008 0.000 1.021 10 S CA 1.389 59.574 58.200 -0.025 0.000 0.974 10 S CB -0.406 62.769 63.200 -0.042 0.000 0.800 10 S HN 0.630 nan 8.310 nan 0.000 0.484 11 c N 1.691 120.284 118.600 -0.011 0.000 2.446 11 c HA 0.119 4.714 4.570 0.042 0.000 0.279 11 c C 2.631 176.725 174.090 0.007 0.000 1.366 11 c CA 1.557 57.896 56.329 0.017 0.000 1.763 11 c CB -1.450 41.093 42.510 0.054 0.000 1.929 11 c HN 0.836 nan 8.230 nan 0.000 0.509 12 T N -3.297 111.248 114.554 -0.014 0.000 2.985 12 T HA 0.257 4.632 4.350 0.042 0.000 0.254 12 T C 0.378 175.087 174.700 0.015 0.000 1.021 12 T CA 0.349 62.444 62.100 -0.008 0.000 0.957 12 T CB 0.168 69.013 68.868 -0.038 0.000 1.047 12 T HN 0.156 nan 8.240 nan 0.000 0.511 13 V N 3.528 123.459 119.914 0.027 0.000 2.575 13 V HA 0.321 4.466 4.120 0.042 0.000 0.281 13 V C -1.785 174.347 176.094 0.062 0.000 1.087 13 V CA -1.467 60.877 62.300 0.073 0.000 1.193 13 V CB 1.187 33.105 31.823 0.158 0.000 1.426 13 V HN 0.173 nan 8.190 nan 0.000 0.623 14 P HA -0.126 nan 4.420 nan 0.000 0.222 14 P C 0.854 178.165 177.300 0.017 0.000 1.142 14 P CA 1.137 64.252 63.100 0.026 0.000 0.788 14 P CB 0.377 32.088 31.700 0.019 0.000 0.767 18 S N 1.582 117.260 115.700 -0.037 0.000 2.596 18 S HA 0.108 4.603 4.470 0.042 0.000 0.260 18 S C 1.290 175.931 174.600 0.068 0.000 1.336 18 S CA -0.412 57.785 58.200 -0.005 0.000 0.993 18 S CB 0.288 63.445 63.200 -0.071 0.000 0.923 18 S HN 0.717 nan 8.310 nan 0.000 0.567 19 W N 0.886 122.215 121.300 0.048 0.000 2.800 19 W HA 0.068 4.747 4.660 0.032 0.000 0.249 19 W C 0.735 177.278 176.519 0.041 0.000 1.294 19 W CA -0.318 57.049 57.345 0.037 0.000 1.402 19 W CB -0.985 28.332 29.460 -0.237 0.000 1.126 19 W HN 0.741 nan 8.180 nan 0.000 0.652 20 W N 2.115 122.983 121.300 -0.720 0.000 2.525 20 W HA -0.090 4.595 4.660 0.042 0.000 0.259 20 W C 1.290 177.690 176.519 -0.198 0.000 1.253 20 W CA 1.054 58.018 57.345 -0.636 0.000 1.262 20 W CB -0.326 28.716 29.460 -0.696 0.000 1.122 20 W HN -0.191 nan 8.180 nan 0.000 0.607 21 D N -1.182 119.150 120.400 -0.113 0.000 2.347 21 D HA -0.050 4.615 4.640 0.042 0.000 0.215 21 D C 1.230 177.399 176.300 -0.218 0.000 0.976 21 D CA 1.029 54.843 54.000 -0.309 0.000 0.884 21 D CB -0.408 39.916 40.800 -0.792 0.000 0.915 21 D HN 0.181 nan 8.370 nan 0.000 0.526 22 F N -0.144 119.913 119.950 0.178 0.000 2.727 22 F HA 0.358 4.909 4.527 0.040 0.000 0.302 22 F C 2.228 178.139 175.800 0.185 0.000 1.107 22 F CA -0.234 57.813 58.000 0.080 0.000 1.277 22 F CB -0.067 38.903 39.000 -0.049 0.000 1.079 22 F HN -0.134 nan 8.300 nan 0.000 0.594 23 A N -0.336 122.712 122.820 0.381 0.000 1.892 23 A HA -0.239 4.106 4.320 0.042 0.000 0.218 23 A C 0.692 178.448 177.584 0.287 0.000 1.188 23 A CA 2.325 54.565 52.037 0.339 0.000 0.631 23 A CB -0.507 18.666 19.000 0.288 0.000 0.822 23 A HN 0.280 nan 8.150 nan 0.000 0.447 24 D N -2.621 117.942 120.400 0.272 0.000 2.429 24 D HA 0.408 5.073 4.640 0.042 0.000 0.255 24 D C -1.536 174.805 176.300 0.069 0.000 1.257 24 D CA -0.384 53.682 54.000 0.109 0.000 0.890 24 D CB 0.115 40.906 40.800 -0.015 0.000 1.267 24 D HN 0.210 nan 8.370 nan 0.000 0.521 25 Y N 2.552 122.862 120.300 0.016 0.000 2.406 25 Y HA 0.564 5.141 4.550 0.045 0.000 0.340 25 Y C 0.588 176.465 175.900 -0.038 0.000 0.975 25 Y CA 0.460 58.550 58.100 -0.017 0.000 1.056 25 Y CB 1.498 39.950 38.460 -0.013 0.000 1.210 25 Y HN 0.514 nan 8.280 nan 0.000 0.448 26 G N 2.529 111.142 108.800 -0.311 0.000 2.601 26 G HA2 -0.292 3.693 3.960 0.042 0.000 0.252 26 G HA3 -0.292 3.693 3.960 0.042 0.000 0.252 26 G C 0.457 175.308 174.900 -0.082 0.000 1.294 26 G CA -0.099 44.904 45.100 -0.163 0.000 0.912 26 G HN 0.987 nan 8.290 nan 0.000 0.574 27 c N -0.781 117.786 118.600 -0.055 0.000 2.780 27 c HA 0.457 5.052 4.570 0.042 0.000 0.267 27 c C 1.969 175.778 174.090 -0.469 0.000 1.266 27 c CA 1.195 57.374 56.329 -0.250 0.000 1.709 27 c CB -1.204 41.117 42.510 -0.315 0.000 1.975 27 c HN 0.499 nan 8.230 nan 0.000 0.582 28 Y N -0.846 119.496 120.300 0.070 0.000 2.576 28 Y HA 0.201 4.775 4.550 0.040 0.000 0.282 28 Y C 1.772 177.748 175.900 0.126 0.000 1.139 28 Y CA -0.152 58.003 58.100 0.092 0.000 1.265 28 Y CB -0.626 37.890 38.460 0.093 0.000 1.376 28 Y HN 0.004 nan 8.280 nan 0.000 0.511 29 c N 2.816 121.591 118.600 0.292 0.000 2.519 29 c HA 0.430 5.025 4.570 0.042 0.000 0.402 29 c C 1.086 175.314 174.090 0.230 0.000 1.475 29 c CA 0.664 57.148 56.329 0.259 0.000 1.504 29 c CB -1.825 40.813 42.510 0.215 0.000 2.454 29 c HN 0.749 nan 8.230 nan 0.000 0.615 30 G N 3.422 112.364 108.800 0.237 0.000 2.555 30 G HA2 0.010 3.995 3.960 0.042 0.000 0.686 30 G HA3 0.010 3.995 3.960 0.042 0.000 0.686 30 G C -0.447 174.551 174.900 0.162 0.000 1.275 30 G CA -1.030 44.193 45.100 0.204 0.000 0.871 30 G HN 0.885 nan 8.290 nan 0.000 0.603 31 R N 0.040 120.625 120.500 0.142 0.000 2.840 31 R HA 0.363 4.728 4.340 0.042 0.000 0.272 31 R C 1.975 178.327 176.300 0.087 0.000 0.975 31 R CA 2.790 58.961 56.100 0.118 0.000 1.132 31 R CB -0.414 29.948 30.300 0.105 0.000 1.024 31 R HN 2.621 nan 8.270 nan 0.000 0.455 32 G N -0.377 108.472 108.800 0.082 0.000 2.564 32 G HA2 0.034 4.019 3.960 0.042 0.000 0.309 32 G HA3 0.034 4.019 3.960 0.042 0.000 0.309 32 G C 0.177 175.094 174.900 0.029 0.000 1.320 32 G CA -0.075 45.057 45.100 0.053 0.000 0.941 32 G HN 1.301 nan 8.290 nan 0.000 0.543 33 G N -2.758 106.002 108.800 -0.068 0.000 2.249 33 G HA2 0.658 4.643 3.960 0.042 0.000 0.252 33 G HA3 0.658 4.643 3.960 0.042 0.000 0.252 33 G C -0.553 174.169 174.900 -0.296 0.000 1.697 33 G CA 0.805 45.716 45.100 -0.315 0.000 0.916 33 G HN 2.767 nan 8.290 nan 0.000 0.725 34 S N 0.315 115.679 115.700 -0.560 0.000 2.587 34 S HA 1.048 5.543 4.470 0.042 0.000 0.269 34 S C 0.554 175.054 174.600 -0.166 0.000 1.154 34 S CA 0.392 58.481 58.200 -0.185 0.000 0.824 34 S CB 1.417 64.565 63.200 -0.086 0.000 1.118 34 S HN 3.049 nan 8.310 nan 0.000 0.462 35 G N 0.660 109.486 108.800 0.043 0.000 2.615 35 G HA2 0.051 4.036 3.960 0.042 0.000 0.218 35 G HA3 0.051 4.036 3.960 0.042 0.000 0.218 35 G C -0.458 174.556 174.900 0.190 0.000 1.339 35 G CA -0.292 44.849 45.100 0.067 0.000 0.884 35 G HN 1.588 nan 8.290 nan 0.000 0.559 36 T N 3.273 117.909 114.554 0.136 0.000 2.749 36 T HA 0.586 4.961 4.350 0.042 0.000 0.287 36 T C -2.282 172.528 174.700 0.182 0.000 0.970 36 T CA -0.501 61.690 62.100 0.152 0.000 0.980 36 T CB 1.618 70.531 68.868 0.076 0.000 0.924 36 T HN 0.525 nan 8.240 nan 0.000 0.456 37 P HA -0.029 nan 4.420 nan 0.000 0.260 37 P C 1.332 178.702 177.300 0.115 0.000 1.172 37 P CA -0.126 63.110 63.100 0.226 0.000 0.760 37 P CB 0.375 32.153 31.700 0.130 0.000 0.773 38 V N 0.764 120.729 119.914 0.085 0.000 2.407 38 V HA -0.129 4.016 4.120 0.042 0.000 0.248 38 V C 0.696 176.811 176.094 0.034 0.000 1.055 38 V CA 2.124 64.436 62.300 0.020 0.000 1.049 38 V CB -1.044 30.743 31.823 -0.061 0.000 0.662 38 V HN 0.588 nan 8.190 nan 0.000 0.455 39 D N -2.292 118.152 120.400 0.073 0.000 3.236 39 D HA 0.225 4.890 4.640 0.042 0.000 0.325 39 D C 0.407 176.759 176.300 0.086 0.000 1.352 39 D CA -0.028 54.017 54.000 0.074 0.000 0.979 39 D CB -0.041 40.805 40.800 0.078 0.000 1.410 39 D HN -0.070 nan 8.370 nan 0.000 0.588 40 D N -0.836 119.611 120.400 0.077 0.000 2.123 40 D HA -0.014 4.651 4.640 0.042 0.000 0.200 40 D C 1.837 178.185 176.300 0.079 0.000 0.976 40 D CA 0.672 54.714 54.000 0.069 0.000 0.831 40 D CB -0.127 40.709 40.800 0.060 0.000 0.974 40 D HN 0.227 nan 8.370 nan 0.000 0.469 41 L N 0.887 122.151 121.223 0.067 0.000 2.046 41 L HA -0.154 4.211 4.340 0.042 0.000 0.208 41 L C 1.566 178.457 176.870 0.035 0.000 1.077 41 L CA 1.867 56.698 54.840 -0.015 0.000 0.747 41 L CB -0.664 41.253 42.059 -0.236 0.000 0.896 41 L HN -0.091 nan 8.230 nan 0.000 0.432 42 D N -0.970 119.534 120.400 0.173 0.000 2.144 42 D HA -0.204 4.461 4.640 0.042 0.000 0.200 42 D C 2.349 178.748 176.300 0.165 0.000 0.978 42 D CA 0.992 55.133 54.000 0.235 0.000 0.833 42 D CB -0.021 40.944 40.800 0.275 0.000 0.961 42 D HN 0.233 nan 8.370 nan 0.000 0.470 43 R N -0.753 119.806 120.500 0.098 0.000 2.152 43 R HA -0.069 4.296 4.340 0.042 0.000 0.232 43 R C 2.124 178.448 176.300 0.040 0.000 1.117 43 R CA 0.930 57.042 56.100 0.020 0.000 0.981 43 R CB -0.302 30.012 30.300 0.023 0.000 0.870 43 R HN 0.318 nan 8.270 nan 0.000 0.451 44 c N -0.855 117.821 118.600 0.127 0.000 2.446 44 c HA -0.115 4.480 4.570 0.042 0.000 0.277 44 c C 2.734 176.984 174.090 0.265 0.000 1.275 44 c CA 0.331 56.789 56.329 0.215 0.000 1.727 44 c CB -0.695 42.071 42.510 0.426 0.000 2.010 44 c HN 0.645 nan 8.230 nan 0.000 0.486 45 c N -0.284 118.489 118.600 0.288 0.000 2.450 45 c HA -0.104 4.491 4.570 0.042 0.000 0.279 45 c C 2.727 176.921 174.090 0.174 0.000 1.335 45 c CA 0.831 57.345 56.329 0.307 0.000 1.749 45 c CB -1.512 41.186 42.510 0.313 0.000 1.963 45 c HN 0.689 nan 8.230 nan 0.000 0.501 46 Q N 0.982 120.758 119.800 -0.040 0.000 2.016 46 Q HA -0.164 4.201 4.340 0.042 0.000 0.200 46 Q C 2.234 178.135 176.000 -0.165 0.000 0.978 46 Q CA 1.920 57.484 55.803 -0.398 0.000 0.833 46 Q CB -0.104 28.087 28.738 -0.911 0.000 0.895 46 Q HN 0.485 nan 8.270 nan 0.000 0.427 47 V N 1.186 121.042 119.914 -0.096 0.000 2.324 47 V HA -0.313 3.832 4.120 0.042 0.000 0.250 47 V C 2.505 178.575 176.094 -0.041 0.000 1.060 47 V CA 2.294 64.561 62.300 -0.056 0.000 1.042 47 V CB -1.000 30.810 31.823 -0.022 0.000 0.650 47 V HN 0.582 nan 8.190 nan 0.000 0.450 48 H N -0.247 118.760 119.070 -0.106 0.000 2.387 48 H HA -0.169 4.413 4.556 0.043 0.000 0.299 48 H C 2.106 177.279 175.328 -0.258 0.000 1.090 48 H CA 1.815 57.736 56.048 -0.211 0.000 1.332 48 H CB 0.118 29.735 29.762 -0.243 0.000 1.386 48 H HN 0.471 nan 8.280 nan 0.000 0.516 49 D N 0.251 120.568 120.400 -0.140 0.000 2.097 49 D HA -0.132 4.533 4.640 0.042 0.000 0.197 49 D C 1.964 178.217 176.300 -0.078 0.000 0.984 49 D CA 0.468 54.397 54.000 -0.118 0.000 0.826 49 D CB -0.218 40.619 40.800 0.062 0.000 0.973 49 D HN 0.402 nan 8.370 nan 0.000 0.460 50 N N 0.884 119.544 118.700 -0.066 0.000 2.036 50 N HA -0.162 4.603 4.740 0.042 0.000 0.195 50 N C 2.089 177.572 175.510 -0.045 0.000 1.037 50 N CA 0.666 53.691 53.050 -0.042 0.000 0.855 50 N CB -0.969 37.486 38.487 -0.052 0.000 1.033 50 N HN 0.212 nan 8.380 nan 0.000 0.423 51 c N 0.729 119.276 118.600 -0.089 0.000 2.385 51 c HA -0.197 4.398 4.570 0.042 0.000 0.275 51 c C 2.570 176.657 174.090 -0.004 0.000 1.207 51 c CA 0.595 56.877 56.329 -0.079 0.000 1.760 51 c CB -1.495 40.927 42.510 -0.147 0.000 2.051 51 c HN 0.394 nan 8.230 nan 0.000 0.467 52 Y N 1.084 121.218 120.300 -0.277 0.000 2.274 52 Y HA -0.087 4.486 4.550 0.038 0.000 0.290 52 Y C 2.597 178.427 175.900 -0.116 0.000 1.145 52 Y CA 1.553 59.518 58.100 -0.224 0.000 1.203 52 Y CB -0.922 37.389 38.460 -0.248 0.000 0.984 52 Y HN 0.466 nan 8.280 nan 0.000 0.533 53 N N 0.123 118.871 118.700 0.079 0.000 2.309 53 N HA -0.140 4.625 4.740 0.042 0.000 0.182 53 N C 1.578 177.094 175.510 0.010 0.000 1.018 53 N CA 0.951 54.025 53.050 0.040 0.000 0.876 53 N CB 0.180 38.687 38.487 0.033 0.000 0.972 53 N HN 0.363 nan 8.380 nan 0.000 0.434 54 E N 0.833 121.031 120.200 -0.003 0.000 2.042 54 E HA 0.047 4.422 4.350 0.042 0.000 0.189 54 E C 1.886 178.469 176.600 -0.028 0.000 0.974 54 E CA 0.531 56.922 56.400 -0.016 0.000 0.806 54 E CB -0.593 29.093 29.700 -0.023 0.000 0.769 54 E HN 0.263 nan 8.360 nan 0.000 0.451 55 A N 1.547 124.341 122.820 -0.044 0.000 2.093 55 A HA -0.242 4.103 4.320 0.042 0.000 0.222 55 A C 1.870 179.413 177.584 -0.069 0.000 1.162 55 A CA 1.665 53.659 52.037 -0.072 0.000 0.655 55 A CB -0.537 18.386 19.000 -0.128 0.000 0.805 55 A HN 0.232 nan 8.150 nan 0.000 0.461 56 E N -0.726 119.442 120.200 -0.053 0.000 2.435 56 E HA -0.057 4.318 4.350 0.042 0.000 0.195 56 E C 1.588 178.174 176.600 -0.023 0.000 1.029 56 E CA 0.388 56.765 56.400 -0.038 0.000 0.865 56 E CB -0.000 29.688 29.700 -0.019 0.000 0.833 56 E HN 0.621 nan 8.360 nan 0.000 0.510 57 K N 0.510 120.898 120.400 -0.021 0.000 2.288 57 K HA -0.008 4.337 4.320 0.042 0.000 0.201 57 K C 0.779 177.369 176.600 -0.017 0.000 1.048 57 K CA 0.401 56.679 56.287 -0.015 0.000 0.956 57 K CB 0.239 32.731 32.500 -0.013 0.000 0.746 57 K HN 0.069 nan 8.250 nan 0.000 0.461 58 I N 1.776 122.332 120.570 -0.023 0.000 2.648 58 I HA -0.065 4.130 4.170 0.042 0.000 0.284 58 I C 0.834 176.940 176.117 -0.019 0.000 1.153 58 I CA 0.122 61.409 61.300 -0.022 0.000 1.426 58 I CB 0.858 38.842 38.000 -0.026 0.000 1.381 58 I HN -0.004 nan 8.210 nan 0.000 0.571 59 S N 4.562 120.252 115.700 -0.016 0.000 2.546 59 S HA 0.217 4.712 4.470 0.042 0.000 0.290 59 S C 1.170 175.760 174.600 -0.016 0.000 1.262 59 S CA 0.480 58.671 58.200 -0.015 0.000 1.083 59 S CB -0.176 63.017 63.200 -0.012 0.000 0.859 59 S HN 1.111 nan 8.310 nan 0.000 0.495 60 G N 3.550 112.339 108.800 -0.018 0.000 2.249 60 G HA2 -0.263 3.722 3.960 0.042 0.000 0.273 60 G HA3 -0.263 3.722 3.960 0.042 0.000 0.273 60 G C 0.285 175.173 174.900 -0.020 0.000 1.036 60 G CA 0.213 45.300 45.100 -0.021 0.000 0.824 60 G HN 1.034 nan 8.290 nan 0.000 0.504 61 c N 1.588 120.175 118.600 -0.021 0.000 2.200 61 c HA 0.566 5.161 4.570 0.042 0.000 0.328 61 c C 0.277 174.350 174.090 -0.028 0.000 1.148 61 c CA -1.466 54.847 56.329 -0.026 0.000 1.624 61 c CB -0.816 41.671 42.510 -0.039 0.000 2.167 61 c HN 0.423 nan 8.230 nan 0.000 0.484 62 N N 7.679 126.381 118.700 0.003 0.000 2.645 62 N HA 0.220 4.985 4.740 0.042 0.000 0.233 62 N C -1.822 173.698 175.510 0.016 0.000 1.058 62 N CA -1.520 51.563 53.050 0.054 0.000 0.942 62 N CB 1.155 39.735 38.487 0.155 0.000 1.210 62 N HN 0.441 nan 8.380 nan 0.000 0.512 63 P HA -0.201 nan 4.420 nan 0.000 0.216 63 P C 1.363 178.510 177.300 -0.256 0.000 1.167 63 P CA 1.323 64.180 63.100 -0.406 0.000 0.914 63 P CB 0.391 31.451 31.700 -1.066 0.000 0.793 64 R N -2.234 118.158 120.500 -0.180 0.000 2.249 64 R HA -0.076 4.289 4.340 0.042 0.000 0.230 64 R C 1.631 177.649 176.300 -0.470 0.000 1.121 64 R CA 1.422 57.382 56.100 -0.233 0.000 0.997 64 R CB -0.914 29.243 30.300 -0.238 0.000 0.867 64 R HN 0.312 nan 8.270 nan 0.000 0.465 65 F N -1.846 118.076 119.950 -0.047 0.000 2.699 65 F HA 0.285 4.839 4.527 0.045 0.000 0.295 65 F C 0.792 176.558 175.800 -0.056 0.000 1.052 65 F CA -0.635 57.341 58.000 -0.040 0.000 1.239 65 F CB 0.042 39.024 39.000 -0.031 0.000 1.018 65 F HN -0.309 nan 8.300 nan 0.000 0.627 66 R N 2.451 123.016 120.500 0.107 0.000 2.561 66 R HA 0.024 4.389 4.340 0.042 0.000 0.347 66 R C -0.713 175.579 176.300 -0.015 0.000 0.916 66 R CA 0.267 56.398 56.100 0.053 0.000 1.063 66 R CB -0.999 29.328 30.300 0.045 0.000 0.916 66 R HN -0.023 nan 8.270 nan 0.000 0.410 67 T N 7.035 121.570 114.554 -0.032 0.000 2.779 67 T HA 0.216 4.591 4.350 0.042 0.000 0.296 67 T C -0.124 174.541 174.700 -0.058 0.000 0.938 67 T CA 0.072 62.095 62.100 -0.129 0.000 1.119 67 T CB 0.013 68.846 68.868 -0.058 0.000 0.891 67 T HN 0.424 nan 8.240 nan 0.000 0.526 68 Y N 0.506 120.857 120.300 0.085 0.000 2.654 68 Y HA 0.772 5.341 4.550 0.032 0.000 0.328 68 Y C 0.453 176.442 175.900 0.147 0.000 1.174 68 Y CA -2.044 56.107 58.100 0.086 0.000 1.293 68 Y CB 0.552 39.045 38.460 0.054 0.000 1.464 68 Y HN 0.396 nan 8.280 nan 0.000 0.559 69 S N 1.130 117.096 115.700 0.443 0.000 2.528 69 S HA 0.477 4.972 4.470 0.042 0.000 0.303 69 S C -1.421 173.400 174.600 0.368 0.000 1.123 69 S CA -0.586 57.798 58.200 0.306 0.000 1.138 69 S CB -1.204 62.093 63.200 0.162 0.000 0.984 69 S HN 0.623 nan 8.310 nan 0.000 0.474 70 Y N 1.433 121.867 120.300 0.223 0.000 2.693 70 Y HA 0.824 5.397 4.550 0.039 0.000 0.331 70 Y C -0.756 175.207 175.900 0.104 0.000 1.092 70 Y CA -1.386 56.806 58.100 0.154 0.000 1.131 70 Y CB 0.944 39.525 38.460 0.203 0.000 1.318 70 Y HN 0.446 nan 8.280 nan 0.000 0.510 71 E N 1.143 121.355 120.200 0.019 0.000 2.291 71 E HA 0.414 4.789 4.350 0.042 0.000 0.276 71 E C -2.113 174.511 176.600 0.041 0.000 0.896 71 E CA -0.787 55.549 56.400 -0.107 0.000 0.774 71 E CB 1.999 31.678 29.700 -0.035 0.000 1.227 71 E HN 1.015 nan 8.360 nan 0.000 0.413 72 c N 4.351 122.949 118.600 -0.003 0.000 2.271 72 c HA 0.647 5.242 4.570 0.042 0.000 0.323 72 c C -0.504 173.602 174.090 0.027 0.000 1.245 72 c CA 0.091 56.464 56.329 0.074 0.000 1.548 72 c CB -0.341 42.243 42.510 0.123 0.000 2.214 72 c HN 0.649 nan 8.230 nan 0.000 0.477 73 T N 5.192 119.763 114.554 0.029 0.000 2.809 73 T HA 0.574 4.949 4.350 0.042 0.000 0.296 73 T C 0.523 175.234 174.700 0.018 0.000 1.015 73 T CA 0.568 62.677 62.100 0.016 0.000 0.954 73 T CB 1.196 70.071 68.868 0.012 0.000 0.950 73 T HN 1.777 nan 8.240 nan 0.000 0.450 74 A N 2.526 125.356 122.820 0.016 0.000 2.311 74 A HA 0.031 4.376 4.320 0.042 0.000 0.284 74 A C 1.771 179.365 177.584 0.017 0.000 1.409 74 A CA 1.354 53.400 52.037 0.015 0.000 0.764 74 A CB -1.861 17.146 19.000 0.011 0.000 1.095 74 A HN 2.164 nan 8.150 nan 0.000 0.369 75 G N -2.015 106.797 108.800 0.021 0.000 2.268 75 G HA2 -0.123 3.862 3.960 0.042 0.000 0.240 75 G HA3 -0.123 3.862 3.960 0.042 0.000 0.240 75 G C 0.404 175.317 174.900 0.021 0.000 1.010 75 G CA 0.621 45.733 45.100 0.020 0.000 0.618 75 G HN 1.817 nan 8.290 nan 0.000 0.516 76 T N 2.545 117.113 114.554 0.024 0.000 2.727 76 T HA 0.603 4.978 4.350 0.042 0.000 0.298 76 T C 0.484 175.210 174.700 0.043 0.000 0.942 76 T CA -0.240 61.875 62.100 0.024 0.000 0.997 76 T CB 1.422 70.301 68.868 0.018 0.000 0.917 76 T HN 0.336 nan 8.240 nan 0.000 0.487 77 L N 3.744 124.994 121.223 0.044 0.000 2.349 77 L HA 0.447 4.812 4.340 0.042 0.000 0.275 77 L C 0.393 177.302 176.870 0.065 0.000 1.115 77 L CA -0.199 54.688 54.840 0.080 0.000 0.820 77 L CB 0.868 42.953 42.059 0.044 0.000 1.135 77 L HN 0.628 nan 8.230 nan 0.000 0.445 78 T N 1.458 116.077 114.554 0.108 0.000 2.991 78 T HA 0.226 4.601 4.350 0.042 0.000 0.303 78 T C -0.779 173.982 174.700 0.102 0.000 1.015 78 T CA -0.437 61.705 62.100 0.070 0.000 1.007 78 T CB 1.151 70.049 68.868 0.049 0.000 1.034 78 T HN 0.466 nan 8.240 nan 0.000 0.446 79 c N 4.373 122.998 118.600 0.041 0.000 2.281 79 c HA 0.525 5.120 4.570 0.042 0.000 0.336 79 c C 1.656 175.769 174.090 0.038 0.000 1.217 79 c CA -0.798 55.550 56.329 0.032 0.000 1.730 79 c CB -1.202 41.266 42.510 -0.071 0.000 2.338 79 c HN 1.025 nan 8.230 nan 0.000 0.521 80 T N 0.895 115.490 114.554 0.069 0.000 2.701 80 T HA 0.294 4.669 4.350 0.042 0.000 0.303 80 T C 1.355 176.076 174.700 0.035 0.000 1.030 80 T CA 0.203 62.331 62.100 0.046 0.000 1.010 80 T CB 0.755 69.653 68.868 0.049 0.000 1.007 80 T HN 0.749 nan 8.240 nan 0.000 0.532 81 G N -0.704 108.111 108.800 0.025 0.000 2.920 81 G HA2 -0.000 3.985 3.960 0.042 0.000 0.208 81 G HA3 -0.000 3.985 3.960 0.042 0.000 0.208 81 G C 1.297 176.211 174.900 0.023 0.000 1.159 81 G CA -0.504 44.606 45.100 0.018 0.000 0.784 81 G HN 0.734 nan 8.290 nan 0.000 0.535 82 R N 0.591 121.112 120.500 0.035 0.000 2.346 82 R HA 0.074 4.439 4.340 0.042 0.000 0.199 82 R C -0.097 176.231 176.300 0.046 0.000 1.015 82 R CA 0.012 56.134 56.100 0.037 0.000 1.058 82 R CB -0.059 30.266 30.300 0.041 0.000 0.921 82 R HN 0.239 nan 8.270 nan 0.000 0.475 83 N N 1.918 120.647 118.700 0.049 0.000 2.509 83 N HA 0.064 4.829 4.740 0.042 0.000 0.287 83 N C -0.539 174.991 175.510 0.032 0.000 1.121 83 N CA -0.433 52.651 53.050 0.057 0.000 0.977 83 N CB 1.037 39.566 38.487 0.069 0.000 1.167 83 N HN 0.123 nan 8.380 nan 0.000 0.476 84 N N -0.221 118.498 118.700 0.032 0.000 2.408 84 N HA 0.322 5.087 4.740 0.042 0.000 0.260 84 N C 1.059 176.573 175.510 0.007 0.000 1.242 84 N CA -0.682 52.378 53.050 0.016 0.000 0.959 84 N CB 0.334 38.830 38.487 0.015 0.000 1.201 84 N HN 0.484 nan 8.380 nan 0.000 0.511 85 A N -0.240 122.579 122.820 -0.002 0.000 1.954 85 A HA -0.314 4.031 4.320 0.042 0.000 0.222 85 A C 2.293 179.867 177.584 -0.016 0.000 1.199 85 A CA 2.160 54.191 52.037 -0.011 0.000 0.657 85 A CB -1.436 17.556 19.000 -0.012 0.000 0.823 85 A HN 0.856 nan 8.150 nan 0.000 0.463 86 c N -1.355 117.240 118.600 -0.010 0.000 2.541 86 c HA 0.204 4.799 4.570 0.042 0.000 0.282 86 c C 3.185 177.272 174.090 -0.004 0.000 1.263 86 c CA 1.393 57.713 56.329 -0.015 0.000 1.709 86 c CB -1.359 41.146 42.510 -0.009 0.000 2.097 86 c HN 0.770 nan 8.230 nan 0.000 0.480 87 A N 0.867 123.708 122.820 0.034 0.000 1.892 87 A HA -0.033 4.312 4.320 0.042 0.000 0.218 87 A C 2.517 180.119 177.584 0.031 0.000 1.188 87 A CA 2.912 55.006 52.037 0.095 0.000 0.631 87 A CB -1.417 17.660 19.000 0.129 0.000 0.822 87 A HN 1.039 nan 8.150 nan 0.000 0.447 88 A N -1.029 121.790 122.820 -0.002 0.000 1.873 88 A HA -0.151 4.194 4.320 0.042 0.000 0.218 88 A C 2.500 180.032 177.584 -0.088 0.000 1.193 88 A CA 2.367 54.378 52.037 -0.043 0.000 0.629 88 A CB -1.105 17.880 19.000 -0.026 0.000 0.826 88 A HN 0.476 nan 8.150 nan 0.000 0.447 89 S N -0.825 114.832 115.700 -0.071 0.000 2.344 89 S HA -0.141 4.354 4.470 0.042 0.000 0.217 89 S C 1.978 176.504 174.600 -0.124 0.000 1.033 89 S CA 1.494 59.642 58.200 -0.086 0.000 1.017 89 S CB -0.588 62.570 63.200 -0.070 0.000 0.941 89 S HN 0.337 nan 8.310 nan 0.000 0.430 90 V N 0.852 120.694 119.914 -0.120 0.000 2.278 90 V HA -0.310 3.835 4.120 0.042 0.000 0.251 90 V C 2.576 178.512 176.094 -0.263 0.000 1.062 90 V CA 2.090 64.306 62.300 -0.141 0.000 1.038 90 V CB -0.912 30.885 31.823 -0.043 0.000 0.646 90 V HN 0.781 nan 8.190 nan 0.000 0.447 91 c N 0.035 118.333 118.600 -0.502 0.000 2.413 91 c HA -0.200 4.395 4.570 0.042 0.000 0.277 91 c C 2.530 176.310 174.090 -0.517 0.000 1.265 91 c CA 1.712 57.423 56.329 -1.031 0.000 1.752 91 c CB -1.166 40.790 42.510 -0.924 0.000 1.998 91 c HN 0.709 nan 8.230 nan 0.000 0.489 92 D N -0.776 119.448 120.400 -0.293 0.000 2.144 92 D HA -0.088 4.577 4.640 0.042 0.000 0.200 92 D C 2.209 178.417 176.300 -0.153 0.000 0.978 92 D CA 1.324 55.212 54.000 -0.188 0.000 0.833 92 D CB -0.224 40.500 40.800 -0.128 0.000 0.961 92 D HN 0.572 nan 8.370 nan 0.000 0.470 93 c N 0.521 119.042 118.600 -0.131 0.000 2.432 93 c HA -0.105 4.490 4.570 0.042 0.000 0.277 93 c C 2.172 176.235 174.090 -0.046 0.000 1.249 93 c CA 0.639 56.921 56.329 -0.078 0.000 1.725 93 c CB -0.701 41.791 42.510 -0.030 0.000 2.028 93 c HN 0.418 nan 8.230 nan 0.000 0.477 94 D N -0.078 120.250 120.400 -0.120 0.000 2.123 94 D HA -0.099 4.566 4.640 0.042 0.000 0.200 94 D C 2.300 178.484 176.300 -0.193 0.000 0.976 94 D CA 0.828 54.669 54.000 -0.265 0.000 0.831 94 D CB -0.518 40.169 40.800 -0.189 0.000 0.974 94 D HN 0.497 nan 8.370 nan 0.000 0.469 95 R N 0.734 121.115 120.500 -0.198 0.000 2.082 95 R HA -0.087 4.278 4.340 0.042 0.000 0.234 95 R C 2.439 178.650 176.300 -0.149 0.000 1.136 95 R CA 0.985 56.989 56.100 -0.160 0.000 0.935 95 R CB -0.459 29.751 30.300 -0.150 0.000 0.842 95 R HN 0.146 nan 8.270 nan 0.000 0.430 96 L N 0.373 121.516 121.223 -0.134 0.000 2.265 96 L HA -0.126 4.239 4.340 0.042 0.000 0.215 96 L C 2.584 179.353 176.870 -0.169 0.000 1.117 96 L CA 1.039 55.808 54.840 -0.118 0.000 0.782 96 L CB -0.411 41.598 42.059 -0.084 0.000 0.914 96 L HN 0.381 nan 8.230 nan 0.000 0.441 97 A N -0.049 122.622 122.820 -0.248 0.000 1.878 97 A HA 0.040 4.385 4.320 0.042 0.000 0.213 97 A C 2.514 179.606 177.584 -0.819 0.000 1.192 97 A CA 1.109 52.851 52.037 -0.492 0.000 0.619 97 A CB -0.536 18.075 19.000 -0.648 0.000 0.837 97 A HN 0.321 nan 8.150 nan 0.000 0.446 98 A N -0.502 121.995 122.820 -0.538 0.000 2.070 98 A HA 0.023 4.368 4.320 0.042 0.000 0.220 98 A C 1.974 179.378 177.584 -0.300 0.000 1.159 98 A CA 1.310 53.049 52.037 -0.496 0.000 0.656 98 A CB -0.486 18.360 19.000 -0.256 0.000 0.800 98 A HN 0.497 nan 8.150 nan 0.000 0.453 99 I N -1.856 118.584 120.570 -0.216 0.000 2.703 99 I HA -0.136 4.059 4.170 0.042 0.000 0.259 99 I C 2.401 178.483 176.117 -0.058 0.000 1.151 99 I CA 0.430 61.668 61.300 -0.102 0.000 1.470 99 I CB -0.044 37.911 38.000 -0.075 0.000 1.112 99 I HN 0.499 nan 8.210 nan 0.000 0.437 100 c N 0.719 119.264 118.600 -0.091 0.000 2.450 100 c HA -0.139 4.456 4.570 0.042 0.000 0.279 100 c C 2.749 176.962 174.090 0.205 0.000 1.335 100 c CA 0.492 56.840 56.329 0.032 0.000 1.749 100 c CB -0.902 41.622 42.510 0.023 0.000 1.963 100 c HN 0.390 nan 8.230 nan 0.000 0.501 101 F N 1.695 121.592 119.950 -0.088 0.000 2.163 101 F HA 0.106 4.658 4.527 0.041 0.000 0.297 101 F C 2.651 178.444 175.800 -0.012 0.000 1.094 101 F CA 1.015 58.959 58.000 -0.093 0.000 1.290 101 F CB -1.724 37.052 39.000 -0.373 0.000 1.017 101 F HN 0.257 nan 8.300 nan 0.000 0.483 102 A N 0.209 123.123 122.820 0.156 0.000 2.024 102 A HA -0.053 4.292 4.320 0.042 0.000 0.220 102 A C 2.551 180.191 177.584 0.094 0.000 1.164 102 A CA 1.775 53.874 52.037 0.105 0.000 0.643 102 A CB -1.401 17.625 19.000 0.044 0.000 0.806 102 A HN 0.397 nan 8.150 nan 0.000 0.451 103 G N -0.822 108.032 108.800 0.090 0.000 2.426 103 G HA2 0.354 4.339 3.960 0.042 0.000 0.214 103 G HA3 0.354 4.339 3.960 0.042 0.000 0.214 103 G C 0.800 175.750 174.900 0.083 0.000 1.156 103 G CA 0.696 45.839 45.100 0.072 0.000 0.802 103 G HN 0.808 nan 8.290 nan 0.000 0.534 104 A N 0.584 123.468 122.820 0.108 0.000 2.322 104 A HA 0.662 5.007 4.320 0.042 0.000 0.269 104 A C -2.428 175.214 177.584 0.097 0.000 1.094 104 A CA -0.958 51.135 52.037 0.094 0.000 0.807 104 A CB 0.488 19.542 19.000 0.090 0.000 1.047 104 A HN 0.185 nan 8.150 nan 0.000 0.487 105 P HA 0.309 nan 4.420 nan 0.000 0.288 105 P C -1.346 176.014 177.300 0.101 0.000 1.267 105 P CA -0.178 62.980 63.100 0.096 0.000 0.815 105 P CB 0.453 32.200 31.700 0.078 0.000 0.989 106 Y N 2.760 123.064 120.300 0.007 0.000 2.452 106 Y HA 0.188 4.763 4.550 0.042 0.000 0.348 106 Y C 0.418 176.371 175.900 0.089 0.000 0.985 106 Y CA -0.045 58.047 58.100 -0.013 0.000 1.214 106 Y CB 0.144 38.538 38.460 -0.111 0.000 1.136 106 Y HN 0.280 nan 8.280 nan 0.000 0.523 107 N N 6.094 124.839 118.700 0.076 0.000 2.602 107 N HA -0.019 4.746 4.740 0.042 0.000 0.238 107 N C 0.172 175.754 175.510 0.119 0.000 1.084 107 N CA 0.123 53.237 53.050 0.107 0.000 0.952 107 N CB 0.764 39.277 38.487 0.043 0.000 1.244 107 N HN 0.850 nan 8.380 nan 0.000 0.512 108 D N 0.889 121.446 120.400 0.262 0.000 2.203 108 D HA -0.161 4.504 4.640 0.042 0.000 0.199 108 D C 0.991 177.373 176.300 0.137 0.000 0.997 108 D CA 1.248 55.417 54.000 0.283 0.000 0.863 108 D CB 0.187 41.092 40.800 0.174 0.000 0.928 108 D HN 0.407 nan 8.370 nan 0.000 0.458 109 N N 0.231 118.957 118.700 0.043 0.000 2.575 109 N HA -0.030 4.735 4.740 0.042 0.000 0.192 109 N C 0.416 175.858 175.510 -0.113 0.000 1.200 109 N CA 0.306 53.348 53.050 -0.014 0.000 0.897 109 N CB 0.182 38.659 38.487 -0.018 0.000 0.990 109 N HN 0.189 nan 8.380 nan 0.000 0.449 110 N N -0.394 118.160 118.700 -0.243 0.000 2.184 110 N HA -0.028 4.737 4.740 0.042 0.000 0.206 110 N C -0.616 174.462 175.510 -0.719 0.000 1.151 110 N CA -0.193 52.513 53.050 -0.573 0.000 0.878 110 N CB 0.324 38.264 38.487 -0.912 0.000 1.014 110 N HN 0.237 nan 8.380 nan 0.000 0.512 111 Y N 1.861 121.928 120.300 -0.388 0.000 2.336 111 Y HA 0.229 4.804 4.550 0.042 0.000 0.335 111 Y C 0.337 176.184 175.900 -0.089 0.000 1.046 111 Y CA -0.638 57.391 58.100 -0.119 0.000 1.198 111 Y CB 0.150 38.693 38.460 0.139 0.000 1.182 111 Y HN 0.067 nan 8.280 nan 0.000 0.502 112 N N 3.957 122.288 118.700 -0.616 0.000 2.696 112 N HA -0.241 4.524 4.740 0.042 0.000 0.256 112 N C -0.415 174.937 175.510 -0.263 0.000 1.031 112 N CA 1.020 53.762 53.050 -0.513 0.000 0.730 112 N CB -0.903 37.164 38.487 -0.701 0.000 0.894 112 N HN 0.736 nan 8.380 nan 0.000 0.544 113 I N -3.575 116.861 120.570 -0.222 0.000 3.418 113 I HA 0.353 4.548 4.170 0.042 0.000 0.279 113 I C 0.564 176.605 176.117 -0.127 0.000 1.143 113 I CA -0.432 60.771 61.300 -0.161 0.000 0.983 113 I CB 0.524 38.422 38.000 -0.171 0.000 1.558 113 I HN -0.003 nan 8.210 nan 0.000 0.766 114 D N 1.462 121.803 120.400 -0.098 0.000 2.411 114 D HA 0.298 4.963 4.640 0.042 0.000 0.225 114 D C 1.009 177.263 176.300 -0.078 0.000 1.156 114 D CA -0.193 53.760 54.000 -0.078 0.000 0.874 114 D CB 0.663 41.427 40.800 -0.060 0.000 1.034 114 D HN 0.555 nan 8.370 nan 0.000 0.502 115 L N 2.623 123.799 121.223 -0.080 0.000 1.990 115 L HA -0.236 4.129 4.340 0.042 0.000 0.213 115 L C 2.400 179.231 176.870 -0.065 0.000 1.072 115 L CA 1.309 56.101 54.840 -0.080 0.000 0.755 115 L CB -0.405 41.608 42.059 -0.076 0.000 0.889 115 L HN 0.568 nan 8.230 nan 0.000 0.432 116 Q N -0.042 119.727 119.800 -0.051 0.000 2.045 116 Q HA -0.272 4.093 4.340 0.042 0.000 0.206 116 Q C 2.286 178.263 176.000 -0.037 0.000 0.991 116 Q CA 2.242 58.022 55.803 -0.039 0.000 0.851 116 Q CB -0.154 28.565 28.738 -0.031 0.000 0.911 116 Q HN 0.519 nan 8.270 nan 0.000 0.418 117 A N 0.561 123.358 122.820 -0.039 0.000 1.902 117 A HA -0.163 4.182 4.320 0.042 0.000 0.217 117 A C 1.941 179.503 177.584 -0.036 0.000 1.181 117 A CA 1.700 53.717 52.037 -0.035 0.000 0.623 117 A CB -0.308 18.670 19.000 -0.036 0.000 0.818 117 A HN 0.372 nan 8.150 nan 0.000 0.443 118 R N -2.226 118.246 120.500 -0.047 0.000 2.362 118 R HA 0.180 4.545 4.340 0.042 0.000 0.227 118 R C 0.389 176.660 176.300 -0.048 0.000 0.905 118 R CA 0.455 56.527 56.100 -0.048 0.000 1.067 118 R CB 0.195 30.459 30.300 -0.061 0.000 1.078 118 R HN 0.543 nan 8.270 nan 0.000 0.516 119 c N -0.148 118.419 118.600 -0.056 0.000 3.385 119 c HA 0.281 4.876 4.570 0.042 0.000 0.288 119 c C 0.691 174.753 174.090 -0.046 0.000 1.429 119 c CA -1.024 55.267 56.329 -0.064 0.000 1.778 119 c CB -0.976 41.465 42.510 -0.116 0.000 2.503 119 c HN 0.370 nan 8.230 nan 0.000 0.646 120 N N 0.000 118.682 118.700 -0.030 0.000 1.763 120 N HA 0.000 4.765 4.740 0.042 0.000 0.220 120 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 120 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667