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 1pob_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG GNNAcAAAVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNDY NINLKARc 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 0.000 175.475 175.510 -0.059 0.000 1.280 1 N CA 0.000 52.983 53.050 -0.112 0.000 0.885 1 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 2 L N 0.873 122.056 121.223 -0.068 0.000 2.189 2 L HA -0.041 4.299 4.340 0.000 0.000 0.214 2 L C 1.334 178.110 176.870 -0.156 0.000 1.097 2 L CA 1.633 56.412 54.840 -0.101 0.000 0.764 2 L CB -0.544 41.347 42.059 -0.279 0.000 0.900 2 L HN 0.684 nan 8.230 nan 0.000 0.436 3 Y N -0.587 119.622 120.300 -0.152 0.000 2.263 3 Y HA -0.224 4.326 4.550 0.000 0.000 0.292 3 Y C 2.595 178.415 175.900 -0.133 0.000 1.130 3 Y CA 1.415 59.407 58.100 -0.179 0.000 1.179 3 Y CB -0.152 38.234 38.460 -0.123 0.000 0.998 3 Y HN 0.286 nan 8.280 nan 0.000 0.532 4 Q N -1.653 118.183 119.800 0.059 0.000 2.123 4 Q HA -0.171 4.169 4.340 0.000 0.000 0.199 4 Q C 2.001 178.022 176.000 0.035 0.000 0.966 4 Q CA 1.243 57.057 55.803 0.019 0.000 0.845 4 Q CB -0.395 28.209 28.738 -0.224 0.000 0.907 4 Q HN 0.424 nan 8.270 nan 0.000 0.439 5 F N 2.477 122.362 119.950 -0.108 0.000 2.134 5 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 5 F C 2.198 177.899 175.800 -0.166 0.000 1.097 5 F CA 1.490 59.417 58.000 -0.120 0.000 1.264 5 F CB -0.273 38.680 39.000 -0.078 0.000 1.001 5 F HN -0.108 nan 8.300 nan 0.000 0.479 6 K N 0.319 120.558 120.400 -0.267 0.000 2.103 6 K HA -0.243 4.077 4.320 0.000 0.000 0.207 6 K C 1.778 178.245 176.600 -0.221 0.000 1.048 6 K CA 2.135 58.168 56.287 -0.422 0.000 0.930 6 K CB -0.472 31.657 32.500 -0.619 0.000 0.716 6 K HN 0.430 nan 8.250 nan 0.000 0.444 7 N N -0.196 118.449 118.700 -0.091 0.000 2.300 7 N HA -0.029 4.711 4.740 0.000 0.000 0.179 7 N C 1.863 177.394 175.510 0.036 0.000 1.016 7 N CA 0.859 53.926 53.050 0.029 0.000 0.876 7 N CB 0.013 38.587 38.487 0.145 0.000 0.979 7 N HN 0.188 nan 8.380 nan 0.000 0.432 8 M N 0.436 120.011 119.600 -0.043 0.000 2.117 8 M HA -0.111 4.369 4.480 0.000 0.000 0.262 8 M C 1.787 178.017 176.300 -0.118 0.000 1.065 8 M CA 1.376 56.636 55.300 -0.066 0.000 1.114 8 M CB -0.171 32.366 32.600 -0.105 0.000 1.361 8 M HN 0.178 nan 8.290 nan 0.000 0.408 9 I N -0.420 120.004 120.570 -0.244 0.000 2.394 9 I HA -0.268 3.902 4.170 0.000 0.000 0.251 9 I C 2.280 178.362 176.117 -0.058 0.000 1.136 9 I CA 0.953 62.110 61.300 -0.238 0.000 1.425 9 I CB -0.246 37.554 38.000 -0.334 0.000 1.079 9 I HN 0.278 nan 8.210 nan 0.000 0.425 10 Q N -0.273 119.516 119.800 -0.018 0.000 2.119 10 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 10 Q C 2.378 178.402 176.000 0.041 0.000 0.972 10 Q CA 1.468 57.297 55.803 0.043 0.000 0.847 10 Q CB -0.685 28.087 28.738 0.057 0.000 0.903 10 Q HN 0.592 nan 8.270 nan 0.000 0.433 11 c N -0.251 118.370 118.600 0.035 0.000 2.432 11 c HA -0.122 4.449 4.570 0.000 0.000 0.277 11 c C 2.649 176.755 174.090 0.026 0.000 1.249 11 c CA 1.929 58.286 56.329 0.046 0.000 1.725 11 c CB -1.011 41.544 42.510 0.075 0.000 2.028 11 c HN 0.747 nan 8.230 nan 0.000 0.477 12 T N -2.401 112.155 114.554 0.002 0.000 3.037 12 T HA 0.191 4.542 4.350 0.000 0.000 0.252 12 T C 0.435 175.148 174.700 0.022 0.000 1.073 12 T CA 0.702 62.802 62.100 -0.000 0.000 1.091 12 T CB -0.033 68.815 68.868 -0.034 0.000 0.935 12 T HN 0.249 nan 8.240 nan 0.000 0.488 13 V N 3.090 123.026 119.914 0.036 0.000 2.462 13 V HA 0.333 4.453 4.120 0.000 0.000 0.257 13 V C -2.030 174.114 176.094 0.084 0.000 0.944 13 V CA -1.483 60.865 62.300 0.081 0.000 0.903 13 V CB 1.326 33.241 31.823 0.153 0.000 1.128 13 V HN 0.111 nan 8.190 nan 0.000 0.486 14 P HA -0.084 nan 4.420 nan 0.000 0.221 14 P C 1.550 178.877 177.300 0.044 0.000 1.150 14 P CA 1.330 64.461 63.100 0.053 0.000 0.800 14 P CB 0.217 31.940 31.700 0.039 0.000 0.787 15 S N -1.907 113.812 115.700 0.032 0.000 2.607 15 S HA 0.046 4.517 4.470 0.000 0.000 0.224 15 S C 0.923 175.505 174.600 -0.031 0.000 0.969 15 S CA -0.176 58.025 58.200 0.001 0.000 0.927 15 S CB -0.381 62.816 63.200 -0.006 0.000 0.772 15 S HN 0.045 nan 8.310 nan 0.000 0.533 16 R N 0.902 121.397 120.500 -0.008 0.000 2.686 16 R HA 0.523 4.863 4.340 0.000 0.000 0.286 16 R C -0.752 175.541 176.300 -0.012 0.000 0.969 16 R CA -0.317 55.732 56.100 -0.085 0.000 0.898 16 R CB 1.799 32.037 30.300 -0.104 0.000 1.183 16 R HN 0.136 nan 8.270 nan 0.000 0.456 17 S N 3.515 119.151 115.700 -0.106 0.000 2.565 17 S HA 0.073 4.543 4.470 0.000 0.000 0.276 17 S C 1.325 175.904 174.600 -0.035 0.000 1.326 17 S CA -0.725 57.442 58.200 -0.055 0.000 1.045 17 S CB 0.353 63.485 63.200 -0.113 0.000 0.918 17 S HN 0.740 nan 8.310 nan 0.000 0.505 18 W N 3.726 125.067 121.300 0.068 0.000 2.364 18 W HA -0.132 4.528 4.660 -0.000 0.000 0.281 18 W C 0.982 177.549 176.519 0.081 0.000 1.219 18 W CA 0.300 57.708 57.345 0.105 0.000 1.220 18 W CB -1.231 28.156 29.460 -0.121 0.000 1.127 18 W HN 0.826 nan 8.180 nan 0.000 0.556 19 W N 1.954 122.673 121.300 -0.969 0.000 2.341 19 W HA -0.206 4.454 4.660 0.001 0.000 0.283 19 W C 1.820 178.131 176.519 -0.346 0.000 1.215 19 W CA 1.630 58.426 57.345 -0.915 0.000 1.211 19 W CB -0.551 28.386 29.460 -0.871 0.000 1.131 19 W HN -0.160 nan 8.180 nan 0.000 0.552 20 D N -1.279 118.994 120.400 -0.211 0.000 2.310 20 D HA -0.098 4.543 4.640 0.000 0.000 0.212 20 D C 1.348 177.552 176.300 -0.159 0.000 0.965 20 D CA 1.096 54.867 54.000 -0.381 0.000 0.879 20 D CB -0.433 39.836 40.800 -0.886 0.000 0.921 20 D HN 0.134 nan 8.370 nan 0.000 0.510 21 F N -0.287 119.738 119.950 0.125 0.000 2.721 21 F HA 0.354 4.881 4.527 0.000 0.000 0.301 21 F C 2.096 178.017 175.800 0.202 0.000 1.096 21 F CA -0.225 57.814 58.000 0.065 0.000 1.308 21 F CB -0.033 38.892 39.000 -0.126 0.000 1.086 21 F HN -0.120 nan 8.300 nan 0.000 0.587 22 A N -1.178 121.888 122.820 0.410 0.000 2.119 22 A HA -0.020 4.301 4.320 0.000 0.000 0.216 22 A C 0.425 178.207 177.584 0.329 0.000 1.152 22 A CA 1.253 53.517 52.037 0.379 0.000 0.708 22 A CB -0.154 19.064 19.000 0.363 0.000 0.805 22 A HN 0.163 nan 8.150 nan 0.000 0.460 23 D N -1.724 118.884 120.400 0.346 0.000 2.714 23 D HA 0.321 4.961 4.640 0.000 0.000 0.264 23 D C -1.747 174.598 176.300 0.075 0.000 1.231 23 D CA -0.240 53.833 54.000 0.123 0.000 0.802 23 D CB -0.048 40.711 40.800 -0.069 0.000 1.319 23 D HN 0.173 nan 8.370 nan 0.000 0.528 24 Y N 1.562 121.892 120.300 0.050 0.000 2.433 24 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 24 Y C 0.700 176.606 175.900 0.011 0.000 1.026 24 Y CA 0.543 58.661 58.100 0.029 0.000 1.037 24 Y CB 1.526 40.034 38.460 0.080 0.000 1.245 24 Y HN 0.437 nan 8.280 nan 0.000 0.443 25 G N 2.485 111.055 108.800 -0.383 0.000 2.564 25 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 25 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 25 G C 0.569 175.429 174.900 -0.068 0.000 1.242 25 G CA 0.051 45.032 45.100 -0.198 0.000 0.951 25 G HN 0.947 nan 8.290 nan 0.000 0.564 26 c N -1.025 117.575 118.600 0.000 0.000 2.799 26 c HA 0.493 5.063 4.570 0.000 0.000 0.267 26 c C 1.752 175.650 174.090 -0.320 0.000 1.257 26 c CA 1.149 57.385 56.329 -0.155 0.000 1.702 26 c CB -1.087 41.305 42.510 -0.197 0.000 1.934 26 c HN 0.493 nan 8.230 nan 0.000 0.594 27 Y N -1.492 118.865 120.300 0.095 0.000 2.494 27 Y HA 0.237 4.788 4.550 0.002 0.000 0.271 27 Y C 1.358 177.358 175.900 0.167 0.000 1.113 27 Y CA -0.300 57.872 58.100 0.121 0.000 1.240 27 Y CB -0.120 38.412 38.460 0.121 0.000 1.268 27 Y HN 0.078 nan 8.280 nan 0.000 0.510 28 c N 2.385 121.194 118.600 0.348 0.000 2.442 28 c HA 0.704 5.275 4.570 0.000 0.000 0.362 28 c C 1.043 175.299 174.090 0.276 0.000 1.242 28 c CA 0.192 56.722 56.329 0.336 0.000 1.741 28 c CB -1.141 41.574 42.510 0.341 0.000 2.378 28 c HN 0.718 nan 8.230 nan 0.000 0.549 29 G N 2.963 111.922 108.800 0.265 0.000 2.359 29 G HA2 0.105 4.065 3.960 0.000 0.000 0.303 29 G HA3 0.105 4.065 3.960 0.000 0.000 0.303 29 G C -1.060 173.960 174.900 0.201 0.000 1.293 29 G CA -1.147 44.084 45.100 0.218 0.000 0.964 29 G HN 0.792 nan 8.290 nan 0.000 0.531 30 R N 0.583 121.195 120.500 0.186 0.000 2.421 30 R HA 0.486 4.826 4.340 0.000 0.000 0.305 30 R C 1.227 177.624 176.300 0.162 0.000 1.039 30 R CA 1.765 57.993 56.100 0.213 0.000 1.003 30 R CB -0.153 30.275 30.300 0.212 0.000 0.959 30 R HN 2.537 nan 8.270 nan 0.000 0.427 31 G N 1.919 110.826 108.800 0.179 0.000 2.593 31 G HA2 0.110 4.071 3.960 0.000 0.000 0.237 31 G HA3 0.110 4.071 3.960 0.000 0.000 0.237 31 G C -0.099 174.852 174.900 0.086 0.000 1.312 31 G CA -0.607 44.566 45.100 0.122 0.000 0.896 31 G HN 1.267 nan 8.290 nan 0.000 0.574 32 G N -2.464 106.322 108.800 -0.024 0.000 2.352 32 G HA2 0.697 4.657 3.960 0.000 0.000 0.303 32 G HA3 0.697 4.657 3.960 0.000 0.000 0.303 32 G C -0.471 174.180 174.900 -0.414 0.000 1.593 32 G CA 1.008 45.914 45.100 -0.324 0.000 0.963 32 G HN 2.954 nan 8.290 nan 0.000 0.685 33 S N -0.708 114.537 115.700 -0.760 0.000 2.643 33 S HA 1.040 5.510 4.470 0.000 0.000 0.266 33 S C 0.484 174.894 174.600 -0.315 0.000 1.130 33 S CA 0.506 58.497 58.200 -0.349 0.000 0.817 33 S CB 1.180 64.314 63.200 -0.111 0.000 1.107 33 S HN 3.153 nan 8.310 nan 0.000 0.471 34 G N 0.406 109.194 108.800 -0.020 0.000 2.545 34 G HA2 0.115 4.075 3.960 0.000 0.000 0.216 34 G HA3 0.115 4.075 3.960 0.000 0.000 0.216 34 G C -0.453 174.555 174.900 0.181 0.000 1.314 34 G CA -0.305 44.817 45.100 0.036 0.000 0.906 34 G HN 1.688 nan 8.290 nan 0.000 0.563 35 T N 3.725 118.362 114.554 0.138 0.000 2.771 35 T HA 0.591 4.942 4.350 0.000 0.000 0.291 35 T C -2.181 172.647 174.700 0.213 0.000 0.954 35 T CA -0.493 61.703 62.100 0.159 0.000 1.045 35 T CB 1.558 70.475 68.868 0.081 0.000 0.917 35 T HN 0.590 nan 8.240 nan 0.000 0.484 36 P HA 0.057 nan 4.420 nan 0.000 0.265 36 P C 0.763 178.142 177.300 0.132 0.000 1.187 36 P CA -0.112 63.122 63.100 0.223 0.000 0.766 36 P CB 0.626 32.379 31.700 0.088 0.000 0.820 37 V N 1.380 121.367 119.914 0.122 0.000 2.788 37 V HA -0.026 4.094 4.120 0.000 0.000 0.251 37 V C 0.784 176.911 176.094 0.054 0.000 1.068 37 V CA 2.081 64.413 62.300 0.052 0.000 1.090 37 V CB -0.579 31.240 31.823 -0.007 0.000 0.710 37 V HN 0.828 nan 8.190 nan 0.000 0.467 38 D N -3.979 116.477 120.400 0.094 0.000 2.865 38 D HA 0.068 4.708 4.640 0.000 0.000 0.343 38 D C 0.214 176.574 176.300 0.099 0.000 1.372 38 D CA -0.362 53.691 54.000 0.089 0.000 0.862 38 D CB -0.131 40.726 40.800 0.096 0.000 1.425 38 D HN -0.217 nan 8.370 nan 0.000 0.501 39 D N -0.587 119.863 120.400 0.084 0.000 2.144 39 D HA -0.066 4.574 4.640 0.000 0.000 0.200 39 D C 1.900 178.253 176.300 0.088 0.000 0.978 39 D CA 0.797 54.841 54.000 0.073 0.000 0.833 39 D CB 0.043 40.880 40.800 0.062 0.000 0.961 39 D HN 0.220 nan 8.370 nan 0.000 0.470 40 L N 1.287 122.562 121.223 0.087 0.000 2.046 40 L HA -0.162 4.178 4.340 0.000 0.000 0.208 40 L C 1.706 178.634 176.870 0.098 0.000 1.077 40 L CA 1.758 56.617 54.840 0.031 0.000 0.747 40 L CB -0.501 41.454 42.059 -0.173 0.000 0.896 40 L HN -0.172 nan 8.230 nan 0.000 0.432 41 D N -0.670 119.855 120.400 0.209 0.000 2.178 41 D HA -0.170 4.470 4.640 0.000 0.000 0.201 41 D C 2.271 178.665 176.300 0.156 0.000 0.980 41 D CA 1.031 55.192 54.000 0.269 0.000 0.842 41 D CB 0.070 41.044 40.800 0.289 0.000 0.948 41 D HN 0.322 nan 8.370 nan 0.000 0.472 42 R N -0.591 119.962 120.500 0.087 0.000 2.148 42 R HA -0.020 4.320 4.340 0.000 0.000 0.223 42 R C 2.510 178.825 176.300 0.025 0.000 1.088 42 R CA 0.705 56.805 56.100 -0.000 0.000 0.985 42 R CB -0.417 29.887 30.300 0.007 0.000 0.880 42 R HN 0.284 nan 8.270 nan 0.000 0.451 43 c N -0.156 118.510 118.600 0.110 0.000 2.429 43 c HA -0.139 4.431 4.570 0.000 0.000 0.277 43 c C 2.897 177.109 174.090 0.204 0.000 1.262 43 c CA 0.345 56.777 56.329 0.171 0.000 1.733 43 c CB -0.738 41.981 42.510 0.349 0.000 2.010 43 c HN 0.607 nan 8.230 nan 0.000 0.483 44 c N -0.379 118.377 118.600 0.260 0.000 2.466 44 c HA -0.127 4.443 4.570 0.000 0.000 0.278 44 c C 2.777 176.953 174.090 0.143 0.000 1.288 44 c CA 1.022 57.531 56.329 0.300 0.000 1.722 44 c CB -1.523 41.203 42.510 0.361 0.000 2.017 44 c HN 0.684 nan 8.230 nan 0.000 0.488 45 Q N 0.618 120.368 119.800 -0.083 0.000 2.096 45 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 45 Q C 2.196 178.083 176.000 -0.188 0.000 0.982 45 Q CA 1.858 57.390 55.803 -0.453 0.000 0.850 45 Q CB -0.085 28.119 28.738 -0.890 0.000 0.901 45 Q HN 0.509 nan 8.270 nan 0.000 0.422 46 V N 0.500 120.356 119.914 -0.097 0.000 2.358 46 V HA -0.261 3.859 4.120 0.000 0.000 0.246 46 V C 2.360 178.441 176.094 -0.021 0.000 1.047 46 V CA 2.134 64.403 62.300 -0.052 0.000 1.035 46 V CB -0.732 31.074 31.823 -0.029 0.000 0.658 46 V HN 0.567 nan 8.190 nan 0.000 0.452 47 H N -0.285 118.710 119.070 -0.125 0.000 2.321 47 H HA -0.185 4.371 4.556 0.000 0.000 0.300 47 H C 2.124 177.290 175.328 -0.271 0.000 1.087 47 H CA 1.877 57.783 56.048 -0.237 0.000 1.319 47 H CB 0.161 29.769 29.762 -0.257 0.000 1.379 47 H HN 0.403 nan 8.280 nan 0.000 0.501 48 D N 0.268 120.553 120.400 -0.191 0.000 2.123 48 D HA -0.146 4.495 4.640 0.000 0.000 0.196 48 D C 1.949 178.217 176.300 -0.054 0.000 0.992 48 D CA 0.796 54.715 54.000 -0.135 0.000 0.833 48 D CB -0.377 40.470 40.800 0.078 0.000 0.954 48 D HN 0.428 nan 8.370 nan 0.000 0.455 49 N N -0.168 118.508 118.700 -0.041 0.000 2.244 49 N HA -0.112 4.628 4.740 0.000 0.000 0.183 49 N C 1.882 177.387 175.510 -0.008 0.000 1.016 49 N CA 0.367 53.410 53.050 -0.012 0.000 0.866 49 N CB -0.333 38.139 38.487 -0.024 0.000 0.980 49 N HN 0.225 nan 8.380 nan 0.000 0.430 50 c N 0.589 119.169 118.600 -0.033 0.000 2.446 50 c HA -0.099 4.471 4.570 0.000 0.000 0.277 50 c C 2.497 176.640 174.090 0.088 0.000 1.275 50 c CA 0.315 56.644 56.329 0.000 0.000 1.727 50 c CB -1.325 41.174 42.510 -0.018 0.000 2.010 50 c HN 0.357 nan 8.230 nan 0.000 0.486 51 Y N 1.583 121.784 120.300 -0.166 0.000 2.200 51 Y HA -0.095 4.456 4.550 0.000 0.000 0.290 51 Y C 2.301 178.149 175.900 -0.085 0.000 1.137 51 Y CA 1.747 59.761 58.100 -0.144 0.000 1.163 51 Y CB -1.264 37.095 38.460 -0.168 0.000 0.988 51 Y HN 0.507 nan 8.280 nan 0.000 0.518 52 N N -0.454 118.310 118.700 0.106 0.000 2.223 52 N HA -0.166 4.574 4.740 0.000 0.000 0.185 52 N C 1.614 177.122 175.510 -0.003 0.000 1.016 52 N CA 0.887 53.961 53.050 0.041 0.000 0.863 52 N CB 0.040 38.552 38.487 0.042 0.000 0.983 52 N HN 0.249 nan 8.380 nan 0.000 0.429 53 E N 0.795 120.994 120.200 -0.001 0.000 2.107 53 E HA -0.026 4.324 4.350 0.000 0.000 0.191 53 E C 1.932 178.502 176.600 -0.050 0.000 0.982 53 E CA 0.480 56.866 56.400 -0.023 0.000 0.809 53 E CB -0.217 29.474 29.700 -0.016 0.000 0.756 53 E HN 0.346 nan 8.360 nan 0.000 0.459 54 A N 1.284 124.072 122.820 -0.052 0.000 2.015 54 A HA -0.144 4.176 4.320 0.000 0.000 0.219 54 A C 1.862 179.349 177.584 -0.162 0.000 1.163 54 A CA 1.003 52.981 52.037 -0.097 0.000 0.646 54 A CB -0.324 18.611 19.000 -0.107 0.000 0.806 54 A HN 0.167 nan 8.150 nan 0.000 0.448 55 E N -0.162 119.940 120.200 -0.163 0.000 2.347 55 E HA -0.113 4.237 4.350 0.000 0.000 0.196 55 E C 1.466 177.919 176.600 -0.245 0.000 1.008 55 E CA 0.715 56.964 56.400 -0.251 0.000 0.852 55 E CB -0.069 29.528 29.700 -0.172 0.000 0.783 55 E HN 0.582 nan 8.360 nan 0.000 0.505 56 K N 0.464 120.770 120.400 -0.157 0.000 2.366 56 K HA 0.051 4.372 4.320 0.000 0.000 0.198 56 K C 0.499 177.016 176.600 -0.138 0.000 1.044 56 K CA 0.249 56.460 56.287 -0.126 0.000 0.973 56 K CB 0.215 32.667 32.500 -0.079 0.000 0.767 56 K HN 0.052 nan 8.250 nan 0.000 0.475 57 I N 2.550 123.024 120.570 -0.161 0.000 2.436 57 I HA -0.068 4.102 4.170 0.000 0.000 0.289 57 I C 0.459 176.452 176.117 -0.206 0.000 1.083 57 I CA -0.358 60.852 61.300 -0.150 0.000 1.372 57 I CB 0.862 38.783 38.000 -0.132 0.000 1.408 57 I HN 0.065 nan 8.210 nan 0.000 0.516 58 S N 5.178 120.785 115.700 -0.155 0.000 2.544 58 S HA 0.259 4.729 4.470 0.000 0.000 0.290 58 S C 1.193 175.688 174.600 -0.175 0.000 1.276 58 S CA -0.069 58.037 58.200 -0.158 0.000 1.075 58 S CB 0.736 63.886 63.200 -0.083 0.000 0.849 58 S HN 1.209 nan 8.310 nan 0.000 0.494 59 G N 1.598 110.252 108.800 -0.243 0.000 2.143 59 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 59 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 59 G C 0.237 174.905 174.900 -0.386 0.000 0.991 59 G CA -0.025 44.970 45.100 -0.175 0.000 0.689 59 G HN 1.302 nan 8.290 nan 0.000 0.522 60 c N 1.152 119.371 118.600 -0.635 0.000 2.265 60 c HA 0.737 5.308 4.570 0.000 0.000 0.332 60 c C -0.062 173.543 174.090 -0.809 0.000 1.248 60 c CA -0.941 55.078 56.329 -0.516 0.000 1.727 60 c CB -0.878 41.437 42.510 -0.324 0.000 2.348 60 c HN 0.386 nan 8.230 nan 0.000 0.519 61 W N 8.158 129.463 121.300 0.008 0.000 2.413 61 W HA 0.348 5.008 4.660 0.001 0.000 0.308 61 W C -1.735 174.762 176.519 -0.036 0.000 0.997 61 W CA -2.238 55.126 57.345 0.031 0.000 1.447 61 W CB 0.471 30.054 29.460 0.206 0.000 1.263 61 W HN 0.529 nan 8.180 nan 0.000 0.416 62 P HA -0.285 nan 4.420 nan 0.000 0.216 62 P C 1.345 178.485 177.300 -0.267 0.000 1.153 62 P CA 1.710 64.555 63.100 -0.424 0.000 0.858 62 P CB 0.209 31.188 31.700 -1.202 0.000 0.789 63 Y N -1.547 118.476 120.300 -0.463 0.000 2.256 63 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 63 Y C 2.142 177.682 175.900 -0.600 0.000 1.155 63 Y CA 0.996 58.745 58.100 -0.585 0.000 1.203 63 Y CB -1.198 36.626 38.460 -1.061 0.000 0.980 63 Y HN -0.048 nan 8.280 nan 0.000 0.530 64 F N -1.360 118.708 119.950 0.196 0.000 2.694 64 F HA 0.229 4.756 4.527 0.001 0.000 0.292 64 F C 0.974 176.819 175.800 0.075 0.000 1.121 64 F CA -0.473 57.602 58.000 0.126 0.000 1.352 64 F CB -0.115 38.958 39.000 0.122 0.000 1.107 64 F HN -0.409 nan 8.300 nan 0.000 0.597 65 K N 2.272 122.802 120.400 0.216 0.000 2.383 65 K HA 0.145 4.465 4.320 0.000 0.000 0.286 65 K C 0.184 176.801 176.600 0.028 0.000 1.051 65 K CA 0.033 56.404 56.287 0.139 0.000 0.974 65 K CB 0.071 32.647 32.500 0.127 0.000 0.968 65 K HN 0.186 nan 8.250 nan 0.000 0.475 66 T N 2.526 117.076 114.554 -0.006 0.000 2.889 66 T HA 0.485 4.835 4.350 0.000 0.000 0.291 66 T C -0.275 174.398 174.700 -0.044 0.000 0.995 66 T CA -0.485 61.526 62.100 -0.149 0.000 1.092 66 T CB 0.293 69.121 68.868 -0.067 0.000 0.954 66 T HN 0.450 nan 8.240 nan 0.000 0.506 67 Y N -0.316 120.042 120.300 0.096 0.000 2.665 67 Y HA 0.788 5.339 4.550 0.002 0.000 0.336 67 Y C -0.553 175.447 175.900 0.166 0.000 1.085 67 Y CA -1.867 56.293 58.100 0.100 0.000 1.096 67 Y CB 0.696 39.199 38.460 0.072 0.000 1.301 67 Y HN 0.680 nan 8.280 nan 0.000 0.493 68 S N 1.357 117.310 115.700 0.422 0.000 2.451 68 S HA 0.706 5.177 4.470 0.000 0.000 0.301 68 S C -1.441 173.396 174.600 0.396 0.000 1.116 68 S CA -0.666 57.723 58.200 0.314 0.000 1.093 68 S CB 0.646 63.931 63.200 0.141 0.000 1.017 68 S HN 0.840 nan 8.310 nan 0.000 0.482 69 Y N -0.511 119.887 120.300 0.163 0.000 2.713 69 Y HA 0.735 5.284 4.550 -0.000 0.000 0.335 69 Y C -1.339 174.607 175.900 0.077 0.000 1.222 69 Y CA -1.150 57.013 58.100 0.105 0.000 1.061 69 Y CB 1.008 39.549 38.460 0.134 0.000 1.314 69 Y HN 0.715 nan 8.280 nan 0.000 0.453 70 E N 1.639 121.769 120.200 -0.115 0.000 2.314 70 E HA 0.536 4.886 4.350 0.000 0.000 0.272 70 E C -1.891 174.722 176.600 0.021 0.000 0.884 70 E CA -0.943 55.330 56.400 -0.211 0.000 0.753 70 E CB 2.518 32.155 29.700 -0.106 0.000 1.213 70 E HN 1.035 nan 8.360 nan 0.000 0.432 71 c N 3.327 121.927 118.600 -0.000 0.000 2.303 71 c HA 0.749 5.319 4.570 0.000 0.000 0.326 71 c C -0.462 173.646 174.090 0.029 0.000 1.285 71 c CA -0.029 56.350 56.329 0.083 0.000 1.675 71 c CB -0.083 42.504 42.510 0.129 0.000 2.289 71 c HN 0.576 nan 8.230 nan 0.000 0.512 72 S N 6.862 122.581 115.700 0.031 0.000 2.733 72 S HA 0.587 5.057 4.470 0.000 0.000 0.294 72 S C -0.009 174.602 174.600 0.018 0.000 1.149 72 S CA -0.267 57.943 58.200 0.016 0.000 1.034 72 S CB 0.915 64.120 63.200 0.009 0.000 1.015 72 S HN 1.052 nan 8.310 nan 0.000 0.486 73 Q N 3.406 123.216 119.800 0.016 0.000 1.802 73 Q HA -0.201 4.140 4.340 0.000 0.000 0.335 73 Q C 0.977 176.990 176.000 0.021 0.000 0.998 73 Q CA 2.184 57.996 55.803 0.016 0.000 0.959 73 Q CB -2.149 26.596 28.738 0.013 0.000 2.323 73 Q HN 1.469 nan 8.270 nan 0.000 0.689 74 G N 0.928 109.740 108.800 0.020 0.000 3.979 74 G HA2 0.395 4.356 3.960 0.000 0.000 0.287 74 G HA3 0.395 4.356 3.960 0.000 0.000 0.287 74 G C -0.125 174.786 174.900 0.018 0.000 1.011 74 G CA 0.845 45.957 45.100 0.021 0.000 0.818 74 G HN 0.700 nan 8.290 nan 0.000 0.470 75 T N -0.865 113.702 114.554 0.021 0.000 2.895 75 T HA 0.773 5.123 4.350 0.000 0.000 0.283 75 T C -0.641 174.081 174.700 0.037 0.000 1.014 75 T CA -0.644 61.467 62.100 0.019 0.000 1.037 75 T CB 2.207 71.083 68.868 0.013 0.000 1.006 75 T HN -0.042 nan 8.240 nan 0.000 0.468 76 L N 2.456 123.700 121.223 0.035 0.000 2.365 76 L HA 0.711 5.051 4.340 0.000 0.000 0.273 76 L C -0.368 176.534 176.870 0.054 0.000 1.000 76 L CA -0.599 54.283 54.840 0.070 0.000 0.819 76 L CB 2.559 44.638 42.059 0.034 0.000 1.284 76 L HN 0.956 nan 8.230 nan 0.000 0.418 77 T N 0.071 114.681 114.554 0.093 0.000 3.032 77 T HA 0.296 4.646 4.350 0.000 0.000 0.312 77 T C -0.760 174.000 174.700 0.101 0.000 1.078 77 T CA -0.550 61.586 62.100 0.060 0.000 1.028 77 T CB 1.209 70.099 68.868 0.036 0.000 1.091 77 T HN 0.403 nan 8.240 nan 0.000 0.457 78 c N 3.958 122.590 118.600 0.052 0.000 2.527 78 c HA 0.546 5.116 4.570 0.000 0.000 0.396 78 c C 0.877 175.000 174.090 0.055 0.000 1.289 78 c CA -0.721 55.644 56.329 0.060 0.000 2.047 78 c CB -0.458 42.032 42.510 -0.033 0.000 2.568 78 c HN 0.739 nan 8.230 nan 0.000 0.573 79 K N 1.424 121.871 120.400 0.080 0.000 2.312 79 K HA 0.549 4.869 4.320 0.000 0.000 0.236 79 K C 0.481 177.110 176.600 0.048 0.000 1.079 79 K CA -0.363 55.954 56.287 0.049 0.000 0.900 79 K CB 0.906 33.428 32.500 0.037 0.000 1.297 79 K HN 0.810 nan 8.250 nan 0.000 0.498 80 G N -1.073 107.746 108.800 0.032 0.000 2.614 80 G HA2 0.323 4.283 3.960 0.000 0.000 0.239 80 G HA3 0.323 4.283 3.960 0.000 0.000 0.239 80 G C 0.760 175.682 174.900 0.038 0.000 1.240 80 G CA 0.645 45.761 45.100 0.028 0.000 0.842 80 G HN 0.690 nan 8.290 nan 0.000 0.584 81 G N 0.480 109.301 108.800 0.035 0.000 2.218 81 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 81 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 81 G C 0.380 175.311 174.900 0.050 0.000 0.994 81 G CA 0.076 45.199 45.100 0.039 0.000 0.637 81 G HN 0.792 nan 8.290 nan 0.000 0.505 82 N N 1.978 120.713 118.700 0.058 0.000 2.514 82 N HA 0.378 5.118 4.740 0.000 0.000 0.277 82 N C 0.562 176.096 175.510 0.040 0.000 1.126 82 N CA 0.136 53.226 53.050 0.067 0.000 0.978 82 N CB 0.936 39.466 38.487 0.071 0.000 1.106 82 N HN 0.739 nan 8.380 nan 0.000 0.461 83 N N 0.458 119.182 118.700 0.039 0.000 2.431 83 N HA 0.249 4.989 4.740 0.000 0.000 0.289 83 N C 0.877 176.394 175.510 0.011 0.000 1.277 83 N CA -0.413 52.650 53.050 0.021 0.000 0.972 83 N CB -0.145 38.354 38.487 0.020 0.000 1.143 83 N HN 0.344 nan 8.380 nan 0.000 0.578 84 A N -0.427 122.391 122.820 -0.003 0.000 1.908 84 A HA -0.181 4.140 4.320 0.000 0.000 0.218 84 A C 2.574 180.144 177.584 -0.023 0.000 1.181 84 A CA 1.952 53.979 52.037 -0.017 0.000 0.627 84 A CB -1.389 17.595 19.000 -0.026 0.000 0.818 84 A HN 0.805 nan 8.150 nan 0.000 0.445 85 c N -0.904 117.683 118.600 -0.022 0.000 2.462 85 c HA 0.140 4.710 4.570 0.000 0.000 0.278 85 c C 3.181 177.274 174.090 0.004 0.000 1.253 85 c CA 1.266 57.575 56.329 -0.032 0.000 1.713 85 c CB -1.335 41.153 42.510 -0.036 0.000 2.049 85 c HN 0.691 nan 8.230 nan 0.000 0.477 86 A N 0.552 123.401 122.820 0.048 0.000 1.908 86 A HA 0.069 4.389 4.320 0.000 0.000 0.218 86 A C 2.492 180.112 177.584 0.059 0.000 1.181 86 A CA 2.435 54.546 52.037 0.123 0.000 0.627 86 A CB -1.243 17.847 19.000 0.150 0.000 0.818 86 A HN 0.894 nan 8.150 nan 0.000 0.445 87 A N -0.136 122.692 122.820 0.014 0.000 1.877 87 A HA 0.128 4.448 4.320 0.000 0.000 0.216 87 A C 2.542 180.083 177.584 -0.072 0.000 1.186 87 A CA 2.303 54.321 52.037 -0.031 0.000 0.620 87 A CB -1.123 17.865 19.000 -0.019 0.000 0.822 87 A HN 1.109 nan 8.150 nan 0.000 0.443 88 A N -0.718 122.069 122.820 -0.055 0.000 1.902 88 A HA -0.005 4.315 4.320 0.000 0.000 0.217 88 A C 2.246 179.785 177.584 -0.074 0.000 1.181 88 A CA 1.902 53.902 52.037 -0.061 0.000 0.623 88 A CB -0.904 18.063 19.000 -0.056 0.000 0.818 88 A HN 0.410 nan 8.150 nan 0.000 0.443 89 V N -1.228 118.643 119.914 -0.073 0.000 2.379 89 V HA -0.255 3.865 4.120 0.000 0.000 0.245 89 V C 2.660 178.622 176.094 -0.220 0.000 1.044 89 V CA 1.700 63.962 62.300 -0.063 0.000 1.036 89 V CB -1.032 30.799 31.823 0.013 0.000 0.664 89 V HN 0.798 nan 8.190 nan 0.000 0.453 90 c N 0.577 118.886 118.600 -0.486 0.000 2.413 90 c HA -0.220 4.350 4.570 0.000 0.000 0.276 90 c C 2.638 176.421 174.090 -0.510 0.000 1.248 90 c CA 1.894 57.603 56.329 -1.033 0.000 1.742 90 c CB -0.977 41.044 42.510 -0.815 0.000 2.017 90 c HN 0.726 nan 8.230 nan 0.000 0.481 91 D N -0.625 119.607 120.400 -0.279 0.000 2.117 91 D HA -0.122 4.519 4.640 0.000 0.000 0.197 91 D C 2.219 178.431 176.300 -0.147 0.000 0.987 91 D CA 1.744 55.639 54.000 -0.174 0.000 0.829 91 D CB -0.410 40.325 40.800 -0.110 0.000 0.961 91 D HN 0.589 nan 8.370 nan 0.000 0.460 92 c N 0.431 118.969 118.600 -0.102 0.000 2.413 92 c HA -0.129 4.441 4.570 0.000 0.000 0.276 92 c C 2.236 176.269 174.090 -0.095 0.000 1.236 92 c CA 0.949 57.263 56.329 -0.025 0.000 1.735 92 c CB -0.881 41.702 42.510 0.121 0.000 2.031 92 c HN 0.432 nan 8.230 nan 0.000 0.474 93 D N -0.263 120.017 120.400 -0.200 0.000 2.117 93 D HA -0.088 4.552 4.640 0.000 0.000 0.198 93 D C 2.337 178.470 176.300 -0.278 0.000 0.982 93 D CA 0.718 54.458 54.000 -0.433 0.000 0.828 93 D CB -0.517 40.082 40.800 -0.336 0.000 0.967 93 D HN 0.444 nan 8.370 nan 0.000 0.464 94 R N 0.203 120.554 120.500 -0.248 0.000 2.097 94 R HA -0.162 4.178 4.340 0.000 0.000 0.236 94 R C 2.002 178.198 176.300 -0.174 0.000 1.135 94 R CA 1.053 57.040 56.100 -0.188 0.000 0.934 94 R CB -0.381 29.815 30.300 -0.174 0.000 0.846 94 R HN 0.099 nan 8.270 nan 0.000 0.431 95 L N 0.574 121.694 121.223 -0.171 0.000 2.083 95 L HA -0.090 4.250 4.340 0.000 0.000 0.209 95 L C 2.481 179.219 176.870 -0.221 0.000 1.083 95 L CA 2.016 56.764 54.840 -0.152 0.000 0.752 95 L CB -1.185 40.806 42.059 -0.113 0.000 0.899 95 L HN 0.316 nan 8.230 nan 0.000 0.433 96 A N -0.977 121.640 122.820 -0.338 0.000 1.898 96 A HA -0.090 4.231 4.320 0.000 0.000 0.216 96 A C 2.445 179.512 177.584 -0.861 0.000 1.181 96 A CA 1.646 53.332 52.037 -0.584 0.000 0.620 96 A CB -0.760 17.670 19.000 -0.950 0.000 0.819 96 A HN 0.392 nan 8.150 nan 0.000 0.442 97 A N -0.372 122.092 122.820 -0.593 0.000 1.969 97 A HA 0.017 4.338 4.320 0.000 0.000 0.218 97 A C 2.079 179.470 177.584 -0.322 0.000 1.169 97 A CA 1.333 53.027 52.037 -0.572 0.000 0.635 97 A CB -0.514 18.305 19.000 -0.303 0.000 0.810 97 A HN 0.483 nan 8.150 nan 0.000 0.445 98 I N -1.202 119.235 120.570 -0.222 0.000 2.353 98 I HA -0.250 3.921 4.170 0.000 0.000 0.248 98 I C 2.631 178.705 176.117 -0.072 0.000 1.119 98 I CA 0.934 62.167 61.300 -0.112 0.000 1.417 98 I CB -0.278 37.669 38.000 -0.087 0.000 1.078 98 I HN 0.533 nan 8.210 nan 0.000 0.421 99 c N 0.758 119.297 118.600 -0.101 0.000 2.453 99 c HA -0.192 4.378 4.570 0.000 0.000 0.277 99 c C 2.823 176.998 174.090 0.142 0.000 1.262 99 c CA 0.563 56.895 56.329 0.006 0.000 1.718 99 c CB -1.001 41.512 42.510 0.004 0.000 2.031 99 c HN 0.424 nan 8.230 nan 0.000 0.480 100 F N 1.792 121.666 119.950 -0.128 0.000 2.161 100 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 100 F C 2.600 178.368 175.800 -0.052 0.000 1.089 100 F CA 1.208 59.113 58.000 -0.158 0.000 1.282 100 F CB -1.582 37.129 39.000 -0.482 0.000 1.010 100 F HN 0.328 nan 8.300 nan 0.000 0.485 101 A N -0.493 122.412 122.820 0.142 0.000 2.119 101 A HA 0.140 4.460 4.320 0.000 0.000 0.217 101 A C 2.376 180.010 177.584 0.084 0.000 1.153 101 A CA 1.400 53.494 52.037 0.095 0.000 0.692 101 A CB -1.111 17.913 19.000 0.041 0.000 0.799 101 A HN 0.363 nan 8.150 nan 0.000 0.458 102 G N -1.714 107.136 108.800 0.083 0.000 3.159 102 G HA2 0.475 4.436 3.960 0.000 0.000 0.232 102 G HA3 0.475 4.436 3.960 0.000 0.000 0.232 102 G C 0.311 175.256 174.900 0.074 0.000 1.116 102 G CA 0.703 45.842 45.100 0.065 0.000 0.767 102 G HN 0.718 nan 8.290 nan 0.000 0.547 103 A N 1.137 124.017 122.820 0.099 0.000 2.330 103 A HA 0.786 5.107 4.320 0.000 0.000 0.327 103 A C -2.588 175.055 177.584 0.099 0.000 1.155 103 A CA -1.422 50.670 52.037 0.091 0.000 0.803 103 A CB 1.326 20.382 19.000 0.093 0.000 1.208 103 A HN 0.063 nan 8.150 nan 0.000 0.477 104 P HA 0.123 nan 4.420 nan 0.000 0.268 104 P C -1.204 176.163 177.300 0.112 0.000 1.205 104 P CA 0.285 63.444 63.100 0.098 0.000 0.771 104 P CB 0.166 31.912 31.700 0.077 0.000 0.858 105 Y N 3.090 123.391 120.300 0.001 0.000 2.367 105 Y HA 0.253 4.802 4.550 -0.000 0.000 0.342 105 Y C -0.040 175.899 175.900 0.066 0.000 0.979 105 Y CA -0.419 57.661 58.100 -0.033 0.000 1.161 105 Y CB 0.455 38.833 38.460 -0.138 0.000 1.155 105 Y HN 0.255 nan 8.280 nan 0.000 0.503 106 N N 6.391 125.069 118.700 -0.037 0.000 2.437 106 N HA 0.045 4.785 4.740 0.000 0.000 0.259 106 N C 0.189 175.676 175.510 -0.037 0.000 0.983 106 N CA -0.199 52.867 53.050 0.027 0.000 0.937 106 N CB 1.341 39.845 38.487 0.028 0.000 1.122 106 N HN 0.820 nan 8.380 nan 0.000 0.499 107 D N 1.411 121.869 120.400 0.097 0.000 2.218 107 D HA -0.139 4.501 4.640 0.000 0.000 0.204 107 D C 1.114 177.448 176.300 0.056 0.000 0.976 107 D CA 1.106 55.199 54.000 0.154 0.000 0.853 107 D CB 0.280 41.171 40.800 0.152 0.000 0.939 107 D HN 0.686 nan 8.370 nan 0.000 0.481 108 N N -0.061 118.635 118.700 -0.008 0.000 2.520 108 N HA -0.113 4.627 4.740 0.000 0.000 0.185 108 N C 0.738 176.168 175.510 -0.134 0.000 1.068 108 N CA 0.717 53.740 53.050 -0.045 0.000 0.911 108 N CB 0.174 38.635 38.487 -0.043 0.000 0.961 108 N HN -0.071 nan 8.380 nan 0.000 0.446 109 D N -1.173 119.070 120.400 -0.262 0.000 2.363 109 D HA -0.003 4.637 4.640 0.000 0.000 0.214 109 D C -0.905 174.960 176.300 -0.725 0.000 1.093 109 D CA -0.101 53.566 54.000 -0.555 0.000 0.837 109 D CB -0.059 40.243 40.800 -0.831 0.000 0.948 109 D HN 0.349 nan 8.370 nan 0.000 0.507 110 Y N 2.099 122.138 120.300 -0.434 0.000 2.327 110 Y HA 0.153 4.703 4.550 0.000 0.000 0.336 110 Y C 0.788 176.619 175.900 -0.115 0.000 1.035 110 Y CA -0.672 57.317 58.100 -0.184 0.000 1.165 110 Y CB 0.211 38.711 38.460 0.066 0.000 1.181 110 Y HN 0.016 nan 8.280 nan 0.000 0.494 111 N N 5.351 123.570 118.700 -0.803 0.000 2.727 111 N HA -0.228 4.512 4.740 0.000 0.000 0.251 111 N C -0.793 174.533 175.510 -0.307 0.000 1.040 111 N CA 0.421 53.100 53.050 -0.619 0.000 0.712 111 N CB -0.764 37.288 38.487 -0.724 0.000 0.912 111 N HN 0.765 nan 8.380 nan 0.000 0.545 112 I N -1.992 118.422 120.570 -0.260 0.000 2.886 112 I HA 0.212 4.382 4.170 0.000 0.000 0.299 112 I C 0.728 176.762 176.117 -0.140 0.000 1.044 112 I CA -0.639 60.553 61.300 -0.181 0.000 1.310 112 I CB 0.711 38.599 38.000 -0.188 0.000 1.441 112 I HN 0.154 nan 8.210 nan 0.000 0.578 113 N N 2.793 121.430 118.700 -0.106 0.000 2.421 113 N HA 0.099 4.839 4.740 0.000 0.000 0.260 113 N C 0.701 176.164 175.510 -0.079 0.000 1.173 113 N CA -0.494 52.507 53.050 -0.082 0.000 0.960 113 N CB 0.467 38.916 38.487 -0.063 0.000 1.273 113 N HN 0.585 nan 8.380 nan 0.000 0.497 114 L N 3.455 124.628 121.223 -0.082 0.000 2.127 114 L HA -0.158 4.182 4.340 0.000 0.000 0.211 114 L C 2.207 179.038 176.870 -0.065 0.000 1.089 114 L CA 1.501 56.292 54.840 -0.081 0.000 0.757 114 L CB -0.490 41.521 42.059 -0.080 0.000 0.899 114 L HN 0.584 nan 8.230 nan 0.000 0.434 115 K N -0.993 119.376 120.400 -0.052 0.000 2.217 115 K HA 0.090 4.410 4.320 0.000 0.000 0.202 115 K C 2.024 178.602 176.600 -0.037 0.000 1.051 115 K CA 1.110 57.373 56.287 -0.040 0.000 0.952 115 K CB -0.150 32.331 32.500 -0.032 0.000 0.736 115 K HN 0.299 nan 8.250 nan 0.000 0.453 116 A N 1.145 123.940 122.820 -0.042 0.000 1.903 116 A HA -0.021 4.300 4.320 0.000 0.000 0.213 116 A C 1.998 179.559 177.584 -0.038 0.000 1.185 116 A CA 0.710 52.725 52.037 -0.037 0.000 0.628 116 A CB 0.042 19.018 19.000 -0.039 0.000 0.830 116 A HN 0.096 nan 8.150 nan 0.000 0.446 117 R N -1.495 118.975 120.500 -0.049 0.000 2.282 117 R HA 0.196 4.536 4.340 0.000 0.000 0.195 117 R C 0.047 176.320 176.300 -0.045 0.000 0.909 117 R CA 0.289 56.359 56.100 -0.050 0.000 1.039 117 R CB -0.157 30.105 30.300 -0.065 0.000 1.015 117 R HN 0.512 nan 8.270 nan 0.000 0.513 118 c N 0.000 118.568 118.600 -0.054 0.000 2.653 118 c HA 0.000 4.570 4.570 0.000 0.000 0.325 118 c CA 0.000 56.293 56.329 -0.060 0.000 1.963 118 c CB 0.000 42.447 42.510 -0.105 0.000 2.134 118 c HN 0.000 nan 8.230 nan 0.000 0.568