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 1fe5_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLIQFKNMIQ cAGTXXRPWT AYVNYGcYcG KGGSGTPVDE LDRccYTHDN DATA SEQUENCE cYNEAEKIPG cNPNIKTYSY TcTEPNLTcT DTADTcARFL cNcDRTAAIc DATA SEQUENCE FASAPYNSNN VMISSSTNcQ 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 0.000 175.557 175.510 0.078 0.000 1.280 1 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 1 N CB 0.000 38.358 38.487 -0.215 0.000 1.341 2 L N 3.499 124.790 121.223 0.114 0.000 2.079 2 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 2 L C 1.895 178.819 176.870 0.089 0.000 1.081 2 L CA 1.506 56.458 54.840 0.186 0.000 0.752 2 L CB -0.258 41.879 42.059 0.131 0.000 0.896 2 L HN 0.701 nan 8.230 nan 0.000 0.433 3 I N -0.992 119.576 120.570 -0.005 0.000 2.179 3 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 3 I C 2.516 178.624 176.117 -0.016 0.000 1.088 3 I CA 1.369 62.632 61.300 -0.062 0.000 1.357 3 I CB -0.563 37.400 38.000 -0.061 0.000 1.051 3 I HN 0.334 nan 8.210 nan 0.000 0.409 4 Q N -0.931 118.871 119.800 0.002 0.000 2.135 4 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 4 Q C 2.269 178.324 176.000 0.092 0.000 0.981 4 Q CA 1.612 57.430 55.803 0.024 0.000 0.856 4 Q CB -0.396 28.236 28.738 -0.177 0.000 0.902 4 Q HN 0.439 nan 8.270 nan 0.000 0.425 5 F N 2.674 122.625 119.950 0.001 0.000 2.102 5 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 5 F C 2.072 177.876 175.800 0.006 0.000 1.105 5 F CA 1.741 59.760 58.000 0.030 0.000 1.239 5 F CB -0.256 38.819 39.000 0.126 0.000 0.991 5 F HN -0.035 nan 8.300 nan 0.000 0.474 6 K N -0.345 119.957 120.400 -0.164 0.000 2.217 6 K HA -0.126 4.193 4.320 -0.001 0.000 0.202 6 K C 1.636 178.189 176.600 -0.079 0.000 1.051 6 K CA 1.822 57.966 56.287 -0.240 0.000 0.952 6 K CB -0.821 31.462 32.500 -0.362 0.000 0.736 6 K HN 0.381 nan 8.250 nan 0.000 0.453 7 N N 0.688 119.377 118.700 -0.019 0.000 2.354 7 N HA -0.015 4.725 4.740 -0.001 0.000 0.179 7 N C 1.793 177.353 175.510 0.083 0.000 1.021 7 N CA 0.660 53.747 53.050 0.063 0.000 0.887 7 N CB -0.034 38.526 38.487 0.121 0.000 0.974 7 N HN 0.181 nan 8.380 nan 0.000 0.437 8 M N 0.664 120.280 119.600 0.027 0.000 2.476 8 M HA -0.002 4.477 4.480 -0.001 0.000 0.262 8 M C 1.411 177.705 176.300 -0.010 0.000 1.079 8 M CA 1.075 56.375 55.300 -0.001 0.000 1.104 8 M CB 0.163 32.705 32.600 -0.096 0.000 1.409 8 M HN 0.129 nan 8.290 nan 0.000 0.467 9 I N 0.331 120.864 120.570 -0.062 0.000 2.235 9 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 9 I C 2.448 178.594 176.117 0.048 0.000 1.085 9 I CA 1.272 62.545 61.300 -0.045 0.000 1.378 9 I CB -0.463 37.491 38.000 -0.077 0.000 1.076 9 I HN 0.425 nan 8.210 nan 0.000 0.415 10 Q N 0.206 120.048 119.800 0.070 0.000 2.437 10 Q HA -0.188 4.151 4.340 -0.001 0.000 0.210 10 Q C 2.307 178.348 176.000 0.069 0.000 0.972 10 Q CA 1.283 57.134 55.803 0.079 0.000 0.903 10 Q CB -0.628 28.162 28.738 0.088 0.000 0.967 10 Q HN 0.585 nan 8.270 nan 0.000 0.486 11 c N 0.690 119.334 118.600 0.074 0.000 2.508 11 c HA 0.136 4.706 4.570 -0.001 0.000 0.280 11 c C 2.894 177.021 174.090 0.062 0.000 1.262 11 c CA 1.213 57.590 56.329 0.080 0.000 1.706 11 c CB -0.989 41.592 42.510 0.117 0.000 2.078 11 c HN 0.688 nan 8.230 nan 0.000 0.480 12 A N -0.170 122.682 122.820 0.053 0.000 1.969 12 A HA 0.384 4.704 4.320 -0.001 0.000 0.218 12 A C 1.389 179.001 177.584 0.047 0.000 1.169 12 A CA 1.800 53.861 52.037 0.041 0.000 0.635 12 A CB -0.908 18.104 19.000 0.020 0.000 0.810 12 A HN 0.797 nan 8.150 nan 0.000 0.445 13 G N -1.963 106.873 108.800 0.061 0.000 3.217 13 G HA2 0.509 4.469 3.960 -0.001 0.000 0.213 13 G HA3 0.509 4.469 3.960 -0.001 0.000 0.213 13 G C -0.085 174.848 174.900 0.056 0.000 1.294 13 G CA 0.380 45.522 45.100 0.070 0.000 0.987 13 G HN 0.533 nan 8.290 nan 0.000 0.584 18 P HA 0.100 nan 4.420 nan 0.000 0.282 18 P C 0.521 177.876 177.300 0.093 0.000 1.287 18 P CA -0.436 62.693 63.100 0.048 0.000 0.792 18 P CB 0.395 32.073 31.700 -0.036 0.000 1.163 19 W N 0.146 121.479 121.300 0.054 0.000 2.465 19 W HA -0.103 4.557 4.660 -0.001 0.000 0.268 19 W C 1.047 177.613 176.519 0.078 0.000 1.242 19 W CA 1.837 59.239 57.345 0.095 0.000 1.248 19 W CB -2.634 26.824 29.460 -0.003 0.000 1.118 19 W HN 0.325 nan 8.180 nan 0.000 0.587 20 T N -0.647 113.332 114.554 -0.958 0.000 2.915 20 T HA 0.085 4.435 4.350 -0.001 0.000 0.269 20 T C 2.150 176.574 174.700 -0.460 0.000 1.071 20 T CA 1.686 63.237 62.100 -0.915 0.000 1.132 20 T CB -0.703 67.665 68.868 -0.834 0.000 0.878 20 T HN 0.134 nan 8.240 nan 0.000 0.479 21 A N 0.488 123.033 122.820 -0.460 0.000 2.019 21 A HA 0.059 4.379 4.320 -0.001 0.000 0.219 21 A C 1.776 179.080 177.584 -0.466 0.000 1.164 21 A CA 0.970 52.686 52.037 -0.536 0.000 0.644 21 A CB -0.875 17.578 19.000 -0.911 0.000 0.805 21 A HN 0.737 nan 8.150 nan 0.000 0.449 22 Y N -1.756 118.489 120.300 -0.092 0.000 2.449 22 Y HA 0.138 4.688 4.550 -0.001 0.000 0.254 22 Y C 2.027 177.931 175.900 0.008 0.000 1.140 22 Y CA 0.087 58.132 58.100 -0.091 0.000 1.272 22 Y CB -0.065 38.221 38.460 -0.290 0.000 1.114 22 Y HN 0.037 nan 8.280 nan 0.000 0.525 23 V N 0.637 120.607 119.914 0.094 0.000 2.439 23 V HA -0.308 3.812 4.120 -0.001 0.000 0.253 23 V C 0.415 176.582 176.094 0.122 0.000 1.074 23 V CA 2.040 64.411 62.300 0.119 0.000 1.076 23 V CB -0.592 31.223 31.823 -0.013 0.000 0.664 23 V HN 0.481 nan 8.190 nan 0.000 0.461 24 N N -0.877 117.882 118.700 0.098 0.000 2.793 24 N HA 0.281 5.021 4.740 -0.001 0.000 0.251 24 N C -1.549 174.029 175.510 0.112 0.000 1.308 24 N CA -0.497 52.608 53.050 0.091 0.000 0.781 24 N CB 0.909 39.420 38.487 0.041 0.000 1.439 24 N HN 0.263 nan 8.380 nan 0.000 0.562 25 Y N 2.808 123.099 120.300 -0.015 0.000 2.492 25 Y HA 0.617 5.167 4.550 -0.001 0.000 0.346 25 Y C 0.868 176.747 175.900 -0.035 0.000 0.997 25 Y CA 0.594 58.650 58.100 -0.072 0.000 1.025 25 Y CB 1.413 39.797 38.460 -0.125 0.000 1.263 25 Y HN 0.680 nan 8.280 nan 0.000 0.454 26 G N 2.154 110.681 108.800 -0.456 0.000 2.581 26 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.291 26 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.291 26 G C 0.671 175.540 174.900 -0.051 0.000 1.277 26 G CA 0.296 45.270 45.100 -0.209 0.000 0.959 26 G HN 1.041 nan 8.290 nan 0.000 0.554 27 c N -1.630 116.989 118.600 0.032 0.000 2.735 27 c HA 0.432 5.002 4.570 -0.001 0.000 0.271 27 c C 1.935 175.886 174.090 -0.232 0.000 1.281 27 c CA 1.192 57.473 56.329 -0.081 0.000 1.719 27 c CB -0.950 41.522 42.510 -0.064 0.000 2.024 27 c HN 0.505 nan 8.230 nan 0.000 0.566 28 Y N -1.029 119.352 120.300 0.134 0.000 2.430 28 Y HA 0.254 4.803 4.550 -0.001 0.000 0.254 28 Y C 1.359 177.369 175.900 0.184 0.000 1.088 28 Y CA -0.366 57.837 58.100 0.173 0.000 1.267 28 Y CB -0.140 38.463 38.460 0.238 0.000 1.204 28 Y HN 0.108 nan 8.280 nan 0.000 0.515 29 c N 2.180 120.968 118.600 0.314 0.000 2.555 29 c HA 0.674 5.244 4.570 -0.001 0.000 0.385 29 c C 1.080 175.300 174.090 0.217 0.000 1.296 29 c CA 0.193 56.688 56.329 0.276 0.000 1.757 29 c CB -0.960 41.706 42.510 0.260 0.000 2.445 29 c HN 0.761 nan 8.230 nan 0.000 0.571 30 G N 3.160 112.093 108.800 0.222 0.000 2.384 30 G HA2 0.042 4.002 3.960 -0.001 0.000 0.668 30 G HA3 0.042 4.002 3.960 -0.001 0.000 0.668 30 G C -0.884 174.109 174.900 0.154 0.000 1.280 30 G CA -0.984 44.225 45.100 0.182 0.000 0.992 30 G HN 0.670 nan 8.290 nan 0.000 0.512 31 K N 1.170 121.646 120.400 0.127 0.000 2.524 31 K HA 0.441 4.761 4.320 -0.001 0.000 0.279 31 K C 1.513 178.156 176.600 0.072 0.000 0.993 31 K CA 1.783 58.132 56.287 0.103 0.000 1.030 31 K CB -0.045 32.506 32.500 0.085 0.000 0.891 31 K HN 2.454 nan 8.250 nan 0.000 0.488 32 G N 2.122 110.967 108.800 0.074 0.000 2.622 32 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.272 32 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.272 32 G C 0.101 175.008 174.900 0.011 0.000 1.308 32 G CA -0.071 45.058 45.100 0.049 0.000 0.919 32 G HN 1.164 nan 8.290 nan 0.000 0.565 33 G N -2.293 106.457 108.800 -0.083 0.000 2.443 33 G HA2 0.763 4.723 3.960 -0.001 0.000 0.303 33 G HA3 0.763 4.723 3.960 -0.001 0.000 0.303 33 G C -0.599 174.034 174.900 -0.445 0.000 1.613 33 G CA 0.901 45.745 45.100 -0.427 0.000 0.879 33 G HN 2.550 nan 8.290 nan 0.000 0.632 34 S N 0.123 115.426 115.700 -0.663 0.000 2.638 34 S HA 1.009 5.479 4.470 -0.001 0.000 0.274 34 S C 0.629 175.146 174.600 -0.138 0.000 1.157 34 S CA 0.390 58.457 58.200 -0.221 0.000 0.826 34 S CB 1.509 64.650 63.200 -0.097 0.000 1.139 34 S HN 2.894 nan 8.310 nan 0.000 0.474 35 G N 0.657 109.502 108.800 0.075 0.000 2.645 35 G HA2 0.117 4.076 3.960 -0.001 0.000 0.239 35 G HA3 0.117 4.076 3.960 -0.001 0.000 0.239 35 G C -0.030 175.010 174.900 0.233 0.000 1.331 35 G CA 0.221 45.383 45.100 0.103 0.000 0.890 35 G HN 2.247 nan 8.290 nan 0.000 0.572 36 T N -0.030 114.604 114.554 0.134 0.000 2.824 36 T HA 0.684 5.033 4.350 -0.001 0.000 0.280 36 T C -2.303 172.447 174.700 0.084 0.000 0.995 36 T CA -0.971 61.160 62.100 0.051 0.000 1.009 36 T CB 1.891 70.738 68.868 -0.035 0.000 0.955 36 T HN 0.544 nan 8.240 nan 0.000 0.452 37 P HA -0.004 nan 4.420 nan 0.000 0.264 37 P C 1.250 178.571 177.300 0.034 0.000 1.179 37 P CA -0.233 62.902 63.100 0.058 0.000 0.763 37 P CB 0.431 32.059 31.700 -0.121 0.000 0.806 38 V N -0.684 119.266 119.914 0.062 0.000 2.599 38 V HA 0.070 4.190 4.120 -0.001 0.000 0.245 38 V C 0.575 176.685 176.094 0.026 0.000 1.046 38 V CA 1.501 63.812 62.300 0.019 0.000 1.065 38 V CB -0.874 30.937 31.823 -0.020 0.000 0.703 38 V HN 0.566 nan 8.190 nan 0.000 0.464 39 D N -1.507 118.934 120.400 0.068 0.000 2.798 39 D HA 0.197 4.837 4.640 -0.001 0.000 0.308 39 D C 1.030 177.384 176.300 0.090 0.000 1.187 39 D CA -0.137 53.908 54.000 0.075 0.000 1.033 39 D CB 1.184 42.043 40.800 0.098 0.000 1.445 39 D HN 0.044 nan 8.370 nan 0.000 0.550 40 E N -0.957 119.292 120.200 0.081 0.000 2.070 40 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 40 E C 1.886 178.552 176.600 0.110 0.000 1.004 40 E CA 1.192 57.641 56.400 0.080 0.000 0.805 40 E CB -0.080 29.662 29.700 0.070 0.000 0.744 40 E HN 0.360 nan 8.360 nan 0.000 0.451 41 L N 1.365 122.658 121.223 0.116 0.000 2.046 41 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 41 L C 1.931 178.901 176.870 0.166 0.000 1.077 41 L CA 2.245 57.142 54.840 0.096 0.000 0.747 41 L CB -0.567 41.420 42.059 -0.120 0.000 0.896 41 L HN 0.143 nan 8.230 nan 0.000 0.432 42 D N -0.683 119.861 120.400 0.241 0.000 2.218 42 D HA -0.196 4.444 4.640 -0.001 0.000 0.204 42 D C 2.314 178.753 176.300 0.231 0.000 0.976 42 D CA 0.993 55.168 54.000 0.292 0.000 0.853 42 D CB 0.038 41.005 40.800 0.277 0.000 0.939 42 D HN 0.285 nan 8.370 nan 0.000 0.481 43 R N -0.884 119.708 120.500 0.153 0.000 2.148 43 R HA -0.005 4.334 4.340 -0.001 0.000 0.223 43 R C 2.368 178.776 176.300 0.179 0.000 1.088 43 R CA 0.681 56.851 56.100 0.116 0.000 0.985 43 R CB -0.195 30.139 30.300 0.057 0.000 0.880 43 R HN 0.275 nan 8.270 nan 0.000 0.451 44 c N -0.578 118.146 118.600 0.206 0.000 2.432 44 c HA -0.148 4.422 4.570 -0.001 0.000 0.277 44 c C 2.770 177.024 174.090 0.273 0.000 1.249 44 c CA 0.379 56.843 56.329 0.225 0.000 1.725 44 c CB -0.738 42.007 42.510 0.390 0.000 2.028 44 c HN 0.628 nan 8.230 nan 0.000 0.477 45 c N -0.906 117.922 118.600 0.380 0.000 2.440 45 c HA -0.104 4.465 4.570 -0.001 0.000 0.278 45 c C 2.519 176.773 174.090 0.273 0.000 1.295 45 c CA 0.846 57.405 56.329 0.383 0.000 1.738 45 c CB -1.639 41.112 42.510 0.401 0.000 1.987 45 c HN 0.711 nan 8.230 nan 0.000 0.492 46 Y N 2.342 122.656 120.300 0.023 0.000 2.128 46 Y HA -0.243 4.306 4.550 -0.001 0.000 0.284 46 Y C 2.540 178.360 175.900 -0.134 0.000 1.154 46 Y CA 2.314 60.242 58.100 -0.287 0.000 1.149 46 Y CB -0.796 37.341 38.460 -0.539 0.000 0.976 46 Y HN 0.274 nan 8.280 nan 0.000 0.505 47 T N -0.358 114.158 114.554 -0.063 0.000 2.777 47 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 47 T C 1.820 176.448 174.700 -0.120 0.000 1.040 47 T CA 1.578 63.600 62.100 -0.129 0.000 1.141 47 T CB -0.626 68.232 68.868 -0.018 0.000 0.868 47 T HN 0.594 nan 8.240 nan 0.000 0.444 48 H N 1.288 120.259 119.070 -0.165 0.000 2.352 48 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 48 H C 1.620 176.781 175.328 -0.277 0.000 1.097 48 H CA 1.730 57.625 56.048 -0.254 0.000 1.311 48 H CB 0.063 29.665 29.762 -0.268 0.000 1.377 48 H HN 0.297 nan 8.280 nan 0.000 0.504 49 D N 0.376 120.655 120.400 -0.203 0.000 2.097 49 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 49 D C 1.947 178.156 176.300 -0.152 0.000 0.984 49 D CA 0.617 54.504 54.000 -0.188 0.000 0.826 49 D CB -0.585 40.206 40.800 -0.014 0.000 0.973 49 D HN 0.383 nan 8.370 nan 0.000 0.460 50 N N 0.310 118.877 118.700 -0.222 0.000 2.272 50 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 50 N C 1.849 177.315 175.510 -0.072 0.000 1.014 50 N CA 0.362 53.301 53.050 -0.184 0.000 0.870 50 N CB -0.329 37.969 38.487 -0.316 0.000 0.975 50 N HN 0.217 nan 8.380 nan 0.000 0.433 51 c N 0.193 118.742 118.600 -0.086 0.000 2.466 51 c HA -0.066 4.504 4.570 -0.001 0.000 0.278 51 c C 2.425 176.620 174.090 0.176 0.000 1.288 51 c CA 0.187 56.518 56.329 0.004 0.000 1.722 51 c CB -1.260 41.175 42.510 -0.124 0.000 2.017 51 c HN 0.367 nan 8.230 nan 0.000 0.488 52 Y N 1.256 121.442 120.300 -0.190 0.000 2.293 52 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 52 Y C 2.355 178.224 175.900 -0.052 0.000 1.137 52 Y CA 1.517 59.533 58.100 -0.140 0.000 1.202 52 Y CB -1.178 37.143 38.460 -0.231 0.000 0.990 52 Y HN 0.499 nan 8.280 nan 0.000 0.537 53 N N -0.181 118.583 118.700 0.108 0.000 2.166 53 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 53 N C 1.635 177.159 175.510 0.023 0.000 1.019 53 N CA 0.979 54.056 53.050 0.045 0.000 0.856 53 N CB 0.040 38.537 38.487 0.017 0.000 0.993 53 N HN 0.445 nan 8.380 nan 0.000 0.426 54 E N 0.327 120.565 120.200 0.063 0.000 2.072 54 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 54 E C 2.015 178.541 176.600 -0.123 0.000 0.982 54 E CA 0.736 57.148 56.400 0.021 0.000 0.803 54 E CB -0.067 29.757 29.700 0.206 0.000 0.755 54 E HN 0.382 nan 8.360 nan 0.000 0.453 55 A N 1.676 124.517 122.820 0.036 0.000 1.986 55 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 55 A C 1.839 179.327 177.584 -0.161 0.000 1.171 55 A CA 1.437 53.416 52.037 -0.096 0.000 0.640 55 A CB -0.434 18.586 19.000 0.034 0.000 0.811 55 A HN 0.196 nan 8.150 nan 0.000 0.451 56 E N -0.326 119.812 120.200 -0.103 0.000 2.347 56 E HA -0.103 4.246 4.350 -0.001 0.000 0.196 56 E C 0.899 177.437 176.600 -0.102 0.000 1.008 56 E CA 0.590 56.937 56.400 -0.089 0.000 0.852 56 E CB 0.001 29.672 29.700 -0.049 0.000 0.783 56 E HN 0.389 nan 8.360 nan 0.000 0.505 57 K N 0.502 120.821 120.400 -0.134 0.000 2.505 57 K HA 0.132 4.452 4.320 -0.001 0.000 0.192 57 K C 0.504 177.007 176.600 -0.163 0.000 1.025 57 K CA 0.255 56.464 56.287 -0.131 0.000 1.086 57 K CB 0.164 32.585 32.500 -0.131 0.000 0.840 57 K HN 0.176 nan 8.250 nan 0.000 0.514 58 I N 2.860 123.317 120.570 -0.189 0.000 2.321 58 I HA 0.163 4.333 4.170 -0.001 0.000 0.291 58 I C -2.304 173.743 176.117 -0.117 0.000 0.998 58 I CA -2.581 58.608 61.300 -0.184 0.000 1.227 58 I CB 1.400 39.254 38.000 -0.245 0.000 1.368 58 I HN -0.287 nan 8.210 nan 0.000 0.466 59 P HA -0.044 nan 4.420 nan 0.000 0.260 59 P C 0.469 177.735 177.300 -0.056 0.000 1.172 59 P CA 0.603 63.665 63.100 -0.064 0.000 0.760 59 P CB 0.323 31.991 31.700 -0.054 0.000 0.773 60 G N 2.637 111.409 108.800 -0.047 0.000 2.372 60 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.297 60 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.297 60 G C -0.075 174.799 174.900 -0.043 0.000 1.005 60 G CA -0.146 44.931 45.100 -0.038 0.000 1.173 60 G HN 0.781 nan 8.290 nan 0.000 0.511 61 c N 2.036 120.602 118.600 -0.056 0.000 2.478 61 c HA 0.659 5.229 4.570 -0.001 0.000 0.334 61 c C -0.216 173.829 174.090 -0.074 0.000 1.106 61 c CA -1.314 54.976 56.329 -0.065 0.000 1.363 61 c CB 0.873 43.330 42.510 -0.089 0.000 1.941 61 c HN 0.663 nan 8.230 nan 0.000 0.436 62 N N 6.362 125.021 118.700 -0.069 0.000 2.524 62 N HA 0.356 5.096 4.740 -0.001 0.000 0.261 62 N C -1.469 173.971 175.510 -0.117 0.000 0.998 62 N CA -1.583 51.420 53.050 -0.078 0.000 0.915 62 N CB 2.469 40.929 38.487 -0.045 0.000 1.187 62 N HN 0.439 nan 8.380 nan 0.000 0.507 63 P HA -0.150 nan 4.420 nan 0.000 0.218 63 P C 0.493 177.670 177.300 -0.205 0.000 1.146 63 P CA 1.213 64.061 63.100 -0.421 0.000 0.813 63 P CB 0.619 31.732 31.700 -0.978 0.000 0.778 64 N N 0.432 119.091 118.700 -0.068 0.000 2.173 64 N HA -0.043 4.696 4.740 -0.001 0.000 0.184 64 N C 2.140 177.649 175.510 -0.002 0.000 1.025 64 N CA 1.312 54.373 53.050 0.018 0.000 0.852 64 N CB -0.526 37.986 38.487 0.042 0.000 0.998 64 N HN 0.364 nan 8.380 nan 0.000 0.427 65 I N -1.910 118.647 120.570 -0.020 0.000 2.703 65 I HA 0.133 4.303 4.170 -0.001 0.000 0.259 65 I C 0.670 176.766 176.117 -0.034 0.000 1.151 65 I CA 0.184 61.470 61.300 -0.024 0.000 1.470 65 I CB -0.081 37.908 38.000 -0.018 0.000 1.112 65 I HN -0.277 nan 8.210 nan 0.000 0.437 66 K N 3.432 123.812 120.400 -0.032 0.000 2.453 66 K HA 0.101 4.420 4.320 -0.001 0.000 0.280 66 K C -0.604 175.975 176.600 -0.036 0.000 1.045 66 K CA 0.514 56.792 56.287 -0.015 0.000 1.059 66 K CB 0.247 32.752 32.500 0.008 0.000 0.901 66 K HN 0.185 nan 8.250 nan 0.000 0.475 67 T N 6.032 120.552 114.554 -0.056 0.000 2.749 67 T HA 0.334 4.683 4.350 -0.001 0.000 0.287 67 T C -0.296 174.368 174.700 -0.059 0.000 0.970 67 T CA -0.401 61.608 62.100 -0.152 0.000 0.980 67 T CB 0.088 68.892 68.868 -0.106 0.000 0.924 67 T HN 0.381 nan 8.240 nan 0.000 0.456 68 Y N 0.557 120.896 120.300 0.066 0.000 2.612 68 Y HA 0.840 5.389 4.550 -0.001 0.000 0.334 68 Y C 0.233 176.213 175.900 0.134 0.000 1.227 68 Y CA -1.439 56.709 58.100 0.079 0.000 1.356 68 Y CB 0.681 39.181 38.460 0.066 0.000 1.534 68 Y HN 0.342 nan 8.280 nan 0.000 0.576 69 S N 0.231 116.187 115.700 0.426 0.000 2.500 69 S HA 0.614 5.083 4.470 -0.001 0.000 0.301 69 S C -1.628 173.221 174.600 0.416 0.000 1.092 69 S CA -0.770 57.606 58.200 0.294 0.000 1.030 69 S CB 0.806 64.090 63.200 0.140 0.000 1.031 69 S HN 0.740 nan 8.310 nan 0.000 0.483 70 Y N -0.905 119.498 120.300 0.171 0.000 2.677 70 Y HA 0.776 5.326 4.550 -0.001 0.000 0.334 70 Y C -0.894 175.059 175.900 0.088 0.000 1.196 70 Y CA -0.934 57.249 58.100 0.138 0.000 1.059 70 Y CB 1.125 39.710 38.460 0.209 0.000 1.315 70 Y HN 0.502 nan 8.280 nan 0.000 0.455 71 T N 1.067 115.601 114.554 -0.033 0.000 2.893 71 T HA 0.544 4.893 4.350 -0.001 0.000 0.291 71 T C -1.810 172.921 174.700 0.052 0.000 1.028 71 T CA -0.525 61.502 62.100 -0.122 0.000 0.995 71 T CB 1.162 70.005 68.868 -0.042 0.000 1.051 71 T HN 1.103 nan 8.240 nan 0.000 0.470 72 c N 3.966 122.573 118.600 0.011 0.000 2.344 72 c HA 0.731 5.300 4.570 -0.001 0.000 0.326 72 c C 0.126 174.244 174.090 0.047 0.000 1.201 72 c CA -0.258 56.128 56.329 0.094 0.000 1.410 72 c CB -0.418 42.184 42.510 0.154 0.000 2.070 72 c HN 0.911 nan 8.230 nan 0.000 0.445 73 T N 4.937 119.519 114.554 0.047 0.000 3.378 73 T HA 0.180 4.529 4.350 -0.001 0.000 0.359 73 T C -0.019 174.702 174.700 0.036 0.000 1.815 73 T CA 0.121 62.240 62.100 0.031 0.000 1.509 73 T CB -0.098 68.783 68.868 0.023 0.000 1.049 73 T HN 0.881 nan 8.240 nan 0.000 0.705 74 E N 3.890 124.114 120.200 0.041 0.000 3.056 74 E HA -0.110 4.239 4.350 -0.001 0.000 0.264 74 E C -1.453 175.165 176.600 0.031 0.000 0.899 74 E CA -0.456 55.968 56.400 0.040 0.000 0.966 74 E CB 0.615 30.338 29.700 0.038 0.000 0.913 74 E HN 0.255 nan 8.360 nan 0.000 0.522 75 P HA 0.136 nan 4.420 nan 0.000 0.236 75 P C -1.196 176.127 177.300 0.039 0.000 1.749 75 P CA -0.173 62.949 63.100 0.037 0.000 0.994 75 P CB 0.193 31.911 31.700 0.031 0.000 1.599 76 N N 1.117 119.843 118.700 0.042 0.000 2.421 76 N HA 0.322 5.061 4.740 -0.001 0.000 0.285 76 N C -0.293 175.258 175.510 0.070 0.000 1.027 76 N CA -0.357 52.719 53.050 0.044 0.000 0.918 76 N CB 1.906 40.413 38.487 0.034 0.000 1.152 76 N HN 0.158 nan 8.380 nan 0.000 0.485 77 L N 1.465 122.730 121.223 0.070 0.000 2.329 77 L HA 0.504 4.843 4.340 -0.001 0.000 0.279 77 L C -0.027 176.898 176.870 0.092 0.000 1.014 77 L CA -0.445 54.463 54.840 0.113 0.000 0.814 77 L CB 1.844 43.951 42.059 0.081 0.000 1.257 77 L HN 0.359 nan 8.230 nan 0.000 0.424 78 T N 0.899 115.535 114.554 0.137 0.000 2.928 78 T HA 0.286 4.636 4.350 -0.001 0.000 0.296 78 T C -0.784 173.998 174.700 0.137 0.000 1.000 78 T CA -0.381 61.775 62.100 0.094 0.000 0.989 78 T CB 1.251 70.158 68.868 0.066 0.000 1.005 78 T HN 0.458 nan 8.240 nan 0.000 0.442 79 c N 3.396 122.043 118.600 0.077 0.000 2.265 79 c HA 0.388 4.958 4.570 -0.001 0.000 0.332 79 c C 2.236 176.365 174.090 0.067 0.000 1.248 79 c CA -0.486 55.892 56.329 0.080 0.000 1.727 79 c CB -0.295 42.198 42.510 -0.028 0.000 2.348 79 c HN 1.111 nan 8.230 nan 0.000 0.519 80 T N -0.757 113.855 114.554 0.096 0.000 3.054 80 T HA -0.011 4.338 4.350 -0.001 0.000 0.259 80 T C 0.090 174.822 174.700 0.054 0.000 1.092 80 T CA 0.273 62.411 62.100 0.063 0.000 1.121 80 T CB -0.374 68.528 68.868 0.057 0.000 0.912 80 T HN 0.707 nan 8.240 nan 0.000 0.489 81 D N 1.709 122.151 120.400 0.069 0.000 2.443 81 D HA 0.369 5.008 4.640 -0.001 0.000 0.239 81 D C 1.032 177.352 176.300 0.035 0.000 1.136 81 D CA 0.559 54.594 54.000 0.058 0.000 0.879 81 D CB 1.060 41.906 40.800 0.077 0.000 1.195 81 D HN 0.315 nan 8.370 nan 0.000 0.443 82 T N -1.442 113.130 114.554 0.030 0.000 3.123 82 T HA 0.276 4.626 4.350 -0.001 0.000 0.259 82 T C 1.377 176.089 174.700 0.020 0.000 0.871 82 T CA 0.456 62.569 62.100 0.021 0.000 0.857 82 T CB -0.152 68.726 68.868 0.016 0.000 1.267 82 T HN 0.297 nan 8.240 nan 0.000 0.556 83 A N 1.121 123.954 122.820 0.021 0.000 1.878 83 A HA 0.248 4.567 4.320 -0.001 0.000 0.213 83 A C 1.111 178.706 177.584 0.017 0.000 1.192 83 A CA 0.813 52.860 52.037 0.016 0.000 0.619 83 A CB -0.459 18.550 19.000 0.015 0.000 0.837 83 A HN 0.503 nan 8.150 nan 0.000 0.446 84 D N 0.387 120.802 120.400 0.025 0.000 2.352 84 D HA 0.224 4.864 4.640 -0.001 0.000 0.245 84 D C 0.893 177.211 176.300 0.031 0.000 1.224 84 D CA 0.365 54.382 54.000 0.027 0.000 0.879 84 D CB 0.998 41.822 40.800 0.040 0.000 1.057 84 D HN 0.215 nan 8.370 nan 0.000 0.491 85 T N 2.577 117.142 114.554 0.018 0.000 2.652 85 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 85 T C 2.056 176.783 174.700 0.045 0.000 1.039 85 T CA 1.107 63.221 62.100 0.023 0.000 1.153 85 T CB -0.562 68.298 68.868 -0.013 0.000 0.863 85 T HN 0.695 nan 8.240 nan 0.000 0.428 86 c N 1.882 120.492 118.600 0.016 0.000 2.388 86 c HA -0.111 4.458 4.570 -0.001 0.000 0.277 86 c C 3.174 177.310 174.090 0.076 0.000 1.210 86 c CA 1.149 57.493 56.329 0.026 0.000 1.743 86 c CB -1.530 40.978 42.510 -0.003 0.000 2.047 86 c HN 0.618 nan 8.230 nan 0.000 0.458 87 A N 0.680 123.549 122.820 0.081 0.000 1.892 87 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 87 A C 2.400 180.006 177.584 0.037 0.000 1.188 87 A CA 2.083 54.196 52.037 0.127 0.000 0.631 87 A CB -0.911 18.181 19.000 0.153 0.000 0.822 87 A HN 0.791 nan 8.150 nan 0.000 0.447 88 R N -1.523 119.001 120.500 0.040 0.000 2.088 88 R HA -0.194 4.146 4.340 -0.001 0.000 0.232 88 R C 2.066 178.350 176.300 -0.027 0.000 1.136 88 R CA 2.152 58.254 56.100 0.003 0.000 0.926 88 R CB -0.739 29.584 30.300 0.038 0.000 0.837 88 R HN 0.464 nan 8.270 nan 0.000 0.429 89 F N 1.132 121.020 119.950 -0.103 0.000 2.120 89 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 89 F C 2.084 177.786 175.800 -0.164 0.000 1.095 89 F CA 1.492 59.423 58.000 -0.115 0.000 1.249 89 F CB -0.266 38.678 39.000 -0.093 0.000 0.995 89 F HN 0.160 nan 8.300 nan 0.000 0.480 90 L N -0.246 120.980 121.223 0.004 0.000 2.072 90 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 90 L C 2.613 179.216 176.870 -0.445 0.000 1.079 90 L CA 1.692 56.441 54.840 -0.151 0.000 0.752 90 L CB -1.244 40.793 42.059 -0.036 0.000 0.906 90 L HN 0.453 nan 8.230 nan 0.000 0.436 91 c N -0.343 117.834 118.600 -0.705 0.000 2.425 91 c HA -0.135 4.434 4.570 -0.001 0.000 0.277 91 c C 2.785 176.543 174.090 -0.554 0.000 1.280 91 c CA 0.999 56.658 56.329 -1.117 0.000 1.744 91 c CB -1.195 40.790 42.510 -0.876 0.000 1.989 91 c HN 0.645 nan 8.230 nan 0.000 0.491 92 N N 0.136 118.592 118.700 -0.406 0.000 2.069 92 N HA -0.135 4.604 4.740 -0.001 0.000 0.191 92 N C 1.774 177.085 175.510 -0.331 0.000 1.031 92 N CA 2.019 54.867 53.050 -0.337 0.000 0.852 92 N CB -0.519 37.746 38.487 -0.370 0.000 1.018 92 N HN 0.599 nan 8.380 nan 0.000 0.423 93 c N 0.858 119.235 118.600 -0.372 0.000 2.413 93 c HA -0.113 4.457 4.570 -0.001 0.000 0.277 93 c C 2.322 176.337 174.090 -0.126 0.000 1.228 93 c CA 0.468 56.655 56.329 -0.237 0.000 1.731 93 c CB -0.990 41.436 42.510 -0.141 0.000 2.042 93 c HN 0.472 nan 8.230 nan 0.000 0.468 94 D N -0.005 120.296 120.400 -0.166 0.000 2.097 94 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 94 D C 2.278 178.506 176.300 -0.120 0.000 0.989 94 D CA 1.044 54.921 54.000 -0.205 0.000 0.827 94 D CB -0.588 40.167 40.800 -0.076 0.000 0.966 94 D HN 0.483 nan 8.370 nan 0.000 0.456 95 R N 0.374 120.772 120.500 -0.171 0.000 2.091 95 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 95 R C 1.928 178.138 176.300 -0.149 0.000 1.136 95 R CA 1.783 57.799 56.100 -0.139 0.000 0.959 95 R CB -0.285 29.930 30.300 -0.143 0.000 0.856 95 R HN 0.089 nan 8.270 nan 0.000 0.437 96 T N 0.610 115.060 114.554 -0.175 0.000 2.708 96 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 96 T C 1.852 176.406 174.700 -0.245 0.000 1.037 96 T CA 1.435 63.430 62.100 -0.174 0.000 1.146 96 T CB -0.355 68.413 68.868 -0.167 0.000 0.865 96 T HN 0.489 nan 8.240 nan 0.000 0.435 97 A N 1.601 124.220 122.820 -0.336 0.000 1.877 97 A HA 0.130 4.449 4.320 -0.001 0.000 0.216 97 A C 2.687 179.710 177.584 -0.935 0.000 1.186 97 A CA 1.954 53.581 52.037 -0.683 0.000 0.620 97 A CB -1.263 17.224 19.000 -0.855 0.000 0.822 97 A HN 0.507 nan 8.150 nan 0.000 0.443 98 A N -0.089 122.432 122.820 -0.499 0.000 1.883 98 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 98 A C 2.147 179.607 177.584 -0.208 0.000 1.186 98 A CA 1.717 53.548 52.037 -0.343 0.000 0.624 98 A CB -0.661 18.267 19.000 -0.121 0.000 0.822 98 A HN 0.521 nan 8.150 nan 0.000 0.444 99 I N -1.199 119.274 120.570 -0.162 0.000 2.252 99 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 99 I C 2.693 178.774 176.117 -0.060 0.000 1.102 99 I CA 1.095 62.348 61.300 -0.078 0.000 1.385 99 I CB -0.489 37.471 38.000 -0.067 0.000 1.064 99 I HN 0.555 nan 8.210 nan 0.000 0.414 100 c N 1.067 119.593 118.600 -0.124 0.000 2.413 100 c HA -0.239 4.330 4.570 -0.001 0.000 0.277 100 c C 2.851 177.002 174.090 0.101 0.000 1.228 100 c CA 0.832 57.135 56.329 -0.044 0.000 1.731 100 c CB -1.042 41.406 42.510 -0.104 0.000 2.042 100 c HN 0.425 nan 8.230 nan 0.000 0.468 101 F N 1.823 121.710 119.950 -0.105 0.000 2.065 101 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 101 F C 2.678 178.478 175.800 0.001 0.000 1.112 101 F CA 1.471 59.389 58.000 -0.137 0.000 1.212 101 F CB -1.754 36.986 39.000 -0.432 0.000 0.975 101 F HN 0.329 nan 8.300 nan 0.000 0.476 102 A N -0.993 121.948 122.820 0.203 0.000 2.019 102 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 102 A C 2.395 180.042 177.584 0.105 0.000 1.164 102 A CA 1.888 54.009 52.037 0.140 0.000 0.644 102 A CB -0.828 18.225 19.000 0.088 0.000 0.805 102 A HN 0.341 nan 8.150 nan 0.000 0.449 103 S N -0.706 115.048 115.700 0.090 0.000 2.458 103 S HA 0.400 4.870 4.470 -0.001 0.000 0.223 103 S C 1.121 175.769 174.600 0.080 0.000 1.019 103 S CA 0.309 58.550 58.200 0.068 0.000 0.937 103 S CB -0.197 63.030 63.200 0.046 0.000 0.788 103 S HN 0.744 nan 8.310 nan 0.000 0.511 104 A N 3.131 126.016 122.820 0.108 0.000 2.332 104 A HA 0.546 4.866 4.320 -0.001 0.000 0.258 104 A C -2.240 175.409 177.584 0.109 0.000 1.087 104 A CA -1.329 50.772 52.037 0.106 0.000 0.802 104 A CB -0.158 18.917 19.000 0.124 0.000 1.042 104 A HN 0.163 nan 8.150 nan 0.000 0.489 105 P HA 0.209 nan 4.420 nan 0.000 0.276 105 P C -1.501 175.877 177.300 0.131 0.000 1.252 105 P CA 0.022 63.187 63.100 0.107 0.000 0.802 105 P CB 0.593 32.344 31.700 0.085 0.000 1.035 106 Y N 1.488 121.792 120.300 0.007 0.000 2.686 106 Y HA 0.245 4.794 4.550 -0.001 0.000 0.331 106 Y C -0.058 175.898 175.900 0.093 0.000 0.996 106 Y CA -0.735 57.359 58.100 -0.009 0.000 1.293 106 Y CB 0.189 38.589 38.460 -0.100 0.000 1.092 106 Y HN 0.198 nan 8.280 nan 0.000 0.524 107 N N 3.750 122.511 118.700 0.102 0.000 2.448 107 N HA -0.013 4.726 4.740 -0.001 0.000 0.250 107 N C 1.059 176.577 175.510 0.014 0.000 1.136 107 N CA 0.438 53.534 53.050 0.077 0.000 0.953 107 N CB 1.288 39.800 38.487 0.042 0.000 1.251 107 N HN 0.739 nan 8.380 nan 0.000 0.502 108 S N 1.740 117.502 115.700 0.103 0.000 2.488 108 S HA -0.204 4.266 4.470 -0.001 0.000 0.246 108 S C 1.268 175.846 174.600 -0.036 0.000 0.992 108 S CA 0.656 58.914 58.200 0.098 0.000 0.963 108 S CB -0.156 63.140 63.200 0.161 0.000 0.754 108 S HN 0.487 nan 8.310 nan 0.000 0.519 109 N N 2.913 121.575 118.700 -0.064 0.000 2.216 109 N HA -0.056 4.683 4.740 -0.001 0.000 0.183 109 N C 0.777 176.172 175.510 -0.192 0.000 1.017 109 N CA 0.975 53.967 53.050 -0.097 0.000 0.861 109 N CB -0.787 37.661 38.487 -0.066 0.000 0.986 109 N HN 0.443 nan 8.380 nan 0.000 0.428 110 N N 1.011 119.516 118.700 -0.324 0.000 2.449 110 N HA 0.035 4.774 4.740 -0.001 0.000 0.191 110 N C -0.299 174.762 175.510 -0.749 0.000 1.161 110 N CA 0.026 52.757 53.050 -0.531 0.000 0.863 110 N CB 0.407 38.497 38.487 -0.662 0.000 0.980 110 N HN 0.050 nan 8.380 nan 0.000 0.458 111 V N 1.923 121.532 119.914 -0.507 0.000 2.439 111 V HA 0.061 4.181 4.120 -0.001 0.000 0.271 111 V C 0.925 176.899 176.094 -0.200 0.000 1.040 111 V CA -0.101 62.002 62.300 -0.328 0.000 1.002 111 V CB 0.254 32.020 31.823 -0.094 0.000 1.000 111 V HN 0.362 nan 8.190 nan 0.000 0.477 112 M N 5.858 125.358 119.600 -0.167 0.000 3.044 112 M HA -0.148 4.332 4.480 -0.001 0.000 0.177 112 M C 0.054 176.287 176.300 -0.111 0.000 1.219 112 M CA 0.634 55.871 55.300 -0.104 0.000 0.764 112 M CB -0.436 32.125 32.600 -0.065 0.000 1.242 112 M HN 0.783 nan 8.290 nan 0.000 0.731 113 I N -2.823 117.669 120.570 -0.130 0.000 3.621 113 I HA 0.305 4.474 4.170 -0.001 0.000 0.325 113 I C 1.009 177.071 176.117 -0.091 0.000 1.554 113 I CA -0.096 61.138 61.300 -0.111 0.000 1.053 113 I CB 0.708 38.626 38.000 -0.138 0.000 1.302 113 I HN 0.329 nan 8.210 nan 0.000 0.518 114 S N 0.982 116.635 115.700 -0.079 0.000 2.465 114 S HA -0.087 4.383 4.470 -0.001 0.000 0.241 114 S C 1.680 176.245 174.600 -0.058 0.000 1.000 114 S CA 2.049 60.207 58.200 -0.069 0.000 0.964 114 S CB -0.116 63.051 63.200 -0.055 0.000 0.763 114 S HN 0.697 nan 8.310 nan 0.000 0.512 115 S N 0.714 116.384 115.700 -0.051 0.000 2.512 115 S HA 0.183 4.653 4.470 -0.001 0.000 0.216 115 S C 0.689 175.265 174.600 -0.039 0.000 1.006 115 S CA 0.072 58.248 58.200 -0.040 0.000 0.915 115 S CB 0.465 63.645 63.200 -0.033 0.000 0.824 115 S HN 0.695 nan 8.310 nan 0.000 0.497 116 S N 1.619 117.291 115.700 -0.047 0.000 2.580 116 S HA 0.061 4.530 4.470 -0.001 0.000 0.266 116 S C 1.182 175.760 174.600 -0.037 0.000 1.354 116 S CA -0.098 58.076 58.200 -0.044 0.000 1.008 116 S CB 0.202 63.370 63.200 -0.054 0.000 0.898 116 S HN 0.218 nan 8.310 nan 0.000 0.555 117 T N 2.014 116.550 114.554 -0.030 0.000 2.977 117 T HA -0.086 4.264 4.350 -0.001 0.000 0.271 117 T C 1.477 176.164 174.700 -0.022 0.000 1.105 117 T CA 1.239 63.325 62.100 -0.023 0.000 1.116 117 T CB -0.619 68.237 68.868 -0.019 0.000 0.878 117 T HN 0.657 nan 8.240 nan 0.000 0.509 118 N N 1.080 119.763 118.700 -0.029 0.000 2.244 118 N HA -0.058 4.682 4.740 -0.001 0.000 0.183 118 N C 0.600 176.099 175.510 -0.018 0.000 1.016 118 N CA 0.658 53.693 53.050 -0.025 0.000 0.866 118 N CB -0.367 38.099 38.487 -0.035 0.000 0.980 118 N HN 0.402 nan 8.380 nan 0.000 0.430 119 c N 3.468 122.049 118.600 -0.032 0.000 2.694 119 c HA 0.273 4.842 4.570 -0.001 0.000 0.517 119 c C 0.946 175.015 174.090 -0.034 0.000 1.184 119 c CA -1.189 55.114 56.329 -0.043 0.000 1.476 119 c CB -1.449 41.014 42.510 -0.079 0.000 1.743 119 c HN 0.246 nan 8.230 nan 0.000 0.612 120 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 120 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 120 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481