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 1td7_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWQ DFADYGcYcG KGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 0.000 175.468 175.510 -0.070 0.000 1.280 1 N CA 0.000 52.942 53.050 -0.180 0.000 0.885 1 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 2 L N -0.240 120.961 121.223 -0.038 0.000 2.085 2 L HA -0.184 4.118 4.340 -0.063 0.000 0.218 2 L C 1.933 178.821 176.870 0.029 0.000 1.080 2 L CA 2.047 56.918 54.840 0.052 0.000 0.776 2 L CB -1.081 41.013 42.059 0.057 0.000 0.891 2 L HN 0.764 nan 8.230 nan 0.000 0.437 3 Y N -0.090 120.152 120.300 -0.097 0.000 2.145 3 Y HA -0.288 4.223 4.550 -0.065 0.000 0.286 3 Y C 2.597 178.431 175.900 -0.109 0.000 1.145 3 Y CA 2.019 60.041 58.100 -0.129 0.000 1.148 3 Y CB -0.326 38.082 38.460 -0.087 0.000 0.981 3 Y HN 0.326 nan 8.280 nan 0.000 0.507 4 Q N -1.223 118.526 119.800 -0.085 0.000 2.124 4 Q HA -0.196 4.106 4.340 -0.063 0.000 0.202 4 Q C 2.118 178.029 176.000 -0.148 0.000 0.977 4 Q CA 1.698 57.399 55.803 -0.170 0.000 0.850 4 Q CB -0.465 28.053 28.738 -0.367 0.000 0.901 4 Q HN 0.542 nan 8.270 nan 0.000 0.429 5 F N 1.720 121.543 119.950 -0.213 0.000 2.146 5 F HA -0.103 4.389 4.527 -0.058 0.000 0.298 5 F C 1.886 177.544 175.800 -0.237 0.000 1.096 5 F CA 1.313 59.203 58.000 -0.183 0.000 1.275 5 F CB -0.064 38.876 39.000 -0.100 0.000 1.008 5 F HN -0.186 nan 8.300 nan 0.000 0.480 6 K N 0.319 120.490 120.400 -0.381 0.000 2.074 6 K HA -0.202 4.081 4.320 -0.063 0.000 0.209 6 K C 1.984 178.289 176.600 -0.493 0.000 1.048 6 K CA 1.758 57.689 56.287 -0.593 0.000 0.926 6 K CB -0.309 31.717 32.500 -0.790 0.000 0.713 6 K HN 0.290 nan 8.250 nan 0.000 0.444 7 N N -0.046 118.396 118.700 -0.431 0.000 2.270 7 N HA -0.075 4.628 4.740 -0.063 0.000 0.181 7 N C 1.694 177.125 175.510 -0.131 0.000 1.016 7 N CA 0.961 53.842 53.050 -0.281 0.000 0.870 7 N CB 0.041 38.364 38.487 -0.273 0.000 0.979 7 N HN 0.241 nan 8.380 nan 0.000 0.431 8 M N 0.539 120.057 119.600 -0.136 0.000 2.159 8 M HA -0.109 4.333 4.480 -0.063 0.000 0.263 8 M C 1.990 178.178 176.300 -0.188 0.000 1.063 8 M CA 1.263 56.512 55.300 -0.086 0.000 1.110 8 M CB -0.239 32.298 32.600 -0.105 0.000 1.374 8 M HN 0.084 nan 8.290 nan 0.000 0.411 9 I N -0.045 120.320 120.570 -0.343 0.000 2.163 9 I HA -0.315 3.817 4.170 -0.063 0.000 0.240 9 I C 2.372 178.410 176.117 -0.132 0.000 1.081 9 I CA 1.455 62.563 61.300 -0.320 0.000 1.353 9 I CB -0.542 37.201 38.000 -0.429 0.000 1.054 9 I HN 0.329 nan 8.210 nan 0.000 0.407 10 Q N -0.064 119.689 119.800 -0.079 0.000 2.268 10 Q HA -0.279 4.023 4.340 -0.063 0.000 0.210 10 Q C 2.456 178.450 176.000 -0.011 0.000 0.988 10 Q CA 2.000 57.804 55.803 0.002 0.000 0.883 10 Q CB -0.380 28.361 28.738 0.005 0.000 0.911 10 Q HN 0.794 nan 8.270 nan 0.000 0.430 11 c N -2.579 116.001 118.600 -0.034 0.000 2.551 11 c HA 0.166 4.698 4.570 -0.063 0.000 0.277 11 c C 2.369 176.448 174.090 -0.020 0.000 1.349 11 c CA 0.275 56.594 56.329 -0.017 0.000 1.750 11 c CB -0.391 42.116 42.510 -0.004 0.000 2.058 11 c HN 0.257 nan 8.230 nan 0.000 0.518 12 T N 0.616 115.144 114.554 -0.044 0.000 3.044 12 T HA 0.170 4.482 4.350 -0.063 0.000 0.255 12 T C 0.642 175.329 174.700 -0.022 0.000 1.073 12 T CA 1.090 63.165 62.100 -0.043 0.000 1.125 12 T CB 0.090 68.908 68.868 -0.082 0.000 0.908 12 T HN 0.355 nan 8.240 nan 0.000 0.480 13 V N 2.971 122.875 119.914 -0.017 0.000 2.405 13 V HA 0.244 4.326 4.120 -0.063 0.000 0.253 13 V C -2.005 174.119 176.094 0.049 0.000 0.963 13 V CA -1.223 61.096 62.300 0.032 0.000 1.003 13 V CB 1.188 33.048 31.823 0.062 0.000 1.251 13 V HN 0.142 nan 8.190 nan 0.000 0.520 14 P HA -0.115 nan 4.420 nan 0.000 0.215 14 P C 1.227 178.542 177.300 0.026 0.000 1.153 14 P CA 1.164 64.280 63.100 0.028 0.000 0.853 14 P CB 0.110 31.819 31.700 0.015 0.000 0.788 18 S N 4.115 119.775 115.700 -0.067 0.000 2.552 18 S HA 0.002 4.434 4.470 -0.063 0.000 0.289 18 S C 1.507 176.108 174.600 0.002 0.000 1.304 18 S CA -0.097 58.059 58.200 -0.074 0.000 1.063 18 S CB 0.261 63.324 63.200 -0.227 0.000 0.848 18 S HN 0.678 nan 8.310 nan 0.000 0.499 19 W N 5.544 126.904 121.300 0.100 0.000 2.387 19 W HA -0.191 4.464 4.660 -0.009 0.000 0.272 19 W C 1.412 178.064 176.519 0.221 0.000 1.224 19 W CA 1.081 58.544 57.345 0.196 0.000 1.210 19 W CB -1.025 28.468 29.460 0.055 0.000 1.125 19 W HN 0.981 nan 8.180 nan 0.000 0.572 20 Q N 1.273 120.624 119.800 -0.748 0.000 2.364 20 Q HA -0.173 4.130 4.340 -0.063 0.000 0.207 20 Q C 0.858 176.791 176.000 -0.111 0.000 0.970 20 Q CA 1.832 57.264 55.803 -0.618 0.000 0.888 20 Q CB -0.570 27.572 28.738 -0.994 0.000 0.951 20 Q HN 0.044 nan 8.270 nan 0.000 0.469 21 D N 0.144 120.417 120.400 -0.211 0.000 2.309 21 D HA -0.092 4.510 4.640 -0.063 0.000 0.212 21 D C 0.385 176.607 176.300 -0.130 0.000 0.968 21 D CA 0.916 54.731 54.000 -0.308 0.000 0.882 21 D CB -0.021 40.327 40.800 -0.755 0.000 0.918 21 D HN 0.401 nan 8.370 nan 0.000 0.503 22 F N -0.437 119.632 119.950 0.200 0.000 2.704 22 F HA 0.383 4.875 4.527 -0.058 0.000 0.304 22 F C 2.139 178.099 175.800 0.266 0.000 1.094 22 F CA -0.233 57.864 58.000 0.162 0.000 1.275 22 F CB -0.068 38.988 39.000 0.093 0.000 1.073 22 F HN -0.118 nan 8.300 nan 0.000 0.586 23 A N -0.523 122.572 122.820 0.459 0.000 1.898 23 A HA -0.153 4.129 4.320 -0.063 0.000 0.216 23 A C 0.528 178.302 177.584 0.316 0.000 1.181 23 A CA 1.927 54.217 52.037 0.422 0.000 0.620 23 A CB -0.389 18.847 19.000 0.394 0.000 0.819 23 A HN 0.254 nan 8.150 nan 0.000 0.442 24 D N -2.229 118.329 120.400 0.263 0.000 2.346 24 D HA 0.439 5.041 4.640 -0.063 0.000 0.255 24 D C -1.486 174.817 176.300 0.005 0.000 1.276 24 D CA -0.395 53.644 54.000 0.064 0.000 0.941 24 D CB 0.199 40.929 40.800 -0.117 0.000 1.199 24 D HN 0.171 nan 8.370 nan 0.000 0.537 25 Y N 3.104 123.387 120.300 -0.028 0.000 2.482 25 Y HA 0.516 5.024 4.550 -0.069 0.000 0.334 25 Y C 0.557 176.430 175.900 -0.046 0.000 1.091 25 Y CA 0.377 58.447 58.100 -0.050 0.000 1.027 25 Y CB 1.528 39.979 38.460 -0.015 0.000 1.306 25 Y HN 0.617 nan 8.280 nan 0.000 0.446 26 G N 2.341 110.954 108.800 -0.312 0.000 2.575 26 G HA2 -0.312 3.611 3.960 -0.063 0.000 0.267 26 G HA3 -0.312 3.611 3.960 -0.063 0.000 0.267 26 G C 0.577 175.455 174.900 -0.036 0.000 1.264 26 G CA 0.106 45.135 45.100 -0.118 0.000 0.935 26 G HN 1.073 nan 8.290 nan 0.000 0.568 27 c N -1.107 117.507 118.600 0.023 0.000 2.912 27 c HA 0.464 4.997 4.570 -0.063 0.000 0.274 27 c C 1.930 175.861 174.090 -0.265 0.000 1.248 27 c CA 1.098 57.347 56.329 -0.134 0.000 1.694 27 c CB -1.053 41.331 42.510 -0.210 0.000 2.024 27 c HN 0.502 nan 8.230 nan 0.000 0.605 28 Y N -0.812 119.545 120.300 0.095 0.000 2.581 28 Y HA 0.210 4.722 4.550 -0.063 0.000 0.271 28 Y C 1.632 177.627 175.900 0.158 0.000 1.100 28 Y CA -0.247 57.922 58.100 0.115 0.000 1.281 28 Y CB -0.366 38.157 38.460 0.106 0.000 1.237 28 Y HN 0.067 nan 8.280 nan 0.000 0.514 29 c N 2.452 121.240 118.600 0.313 0.000 2.663 29 c HA 0.498 5.030 4.570 -0.063 0.000 0.398 29 c C 1.363 175.618 174.090 0.274 0.000 1.356 29 c CA 0.640 57.152 56.329 0.305 0.000 1.629 29 c CB -1.483 41.198 42.510 0.285 0.000 2.402 29 c HN 0.890 nan 8.230 nan 0.000 0.598 30 G N 4.380 113.360 108.800 0.301 0.000 2.785 30 G HA2 -0.099 3.824 3.960 -0.063 0.000 0.218 30 G HA3 -0.099 3.824 3.960 -0.063 0.000 0.218 30 G C -0.380 174.674 174.900 0.256 0.000 1.251 30 G CA -0.089 45.183 45.100 0.286 0.000 1.129 30 G HN 0.778 nan 8.290 nan 0.000 0.573 31 K N 0.672 121.179 120.400 0.178 0.000 2.179 31 K HA 0.650 4.932 4.320 -0.063 0.000 0.238 31 K C 0.654 177.297 176.600 0.073 0.000 1.033 31 K CA 0.107 56.474 56.287 0.134 0.000 0.926 31 K CB 0.719 33.268 32.500 0.082 0.000 1.151 31 K HN 2.576 nan 8.250 nan 0.000 0.492 32 G N -1.771 107.050 108.800 0.035 0.000 2.722 32 G HA2 0.223 4.146 3.960 -0.063 0.000 0.686 32 G HA3 0.223 4.146 3.960 -0.063 0.000 0.686 32 G C 0.045 174.900 174.900 -0.075 0.000 1.282 32 G CA -0.568 44.498 45.100 -0.055 0.000 0.817 32 G HN 1.158 nan 8.290 nan 0.000 0.605 33 G N -0.238 108.480 108.800 -0.137 0.000 4.775 33 G HA2 0.791 4.713 3.960 -0.063 0.000 0.222 33 G HA3 0.791 4.713 3.960 -0.063 0.000 0.222 33 G C -0.142 174.731 174.900 -0.044 0.000 0.974 33 G CA 1.106 46.191 45.100 -0.025 0.000 0.614 33 G HN 2.135 nan 8.290 nan 0.000 0.427 34 S N -0.668 114.831 115.700 -0.334 0.000 2.579 34 S HA 0.947 5.379 4.470 -0.063 0.000 0.272 34 S C 0.305 174.798 174.600 -0.178 0.000 1.141 34 S CA 0.007 58.133 58.200 -0.123 0.000 0.843 34 S CB 2.281 65.430 63.200 -0.084 0.000 1.122 34 S HN 2.135 nan 8.310 nan 0.000 0.468 35 G N 0.780 109.595 108.800 0.025 0.000 2.725 35 G HA2 0.009 3.932 3.960 -0.063 0.000 0.220 35 G HA3 0.009 3.932 3.960 -0.063 0.000 0.220 35 G C -0.476 174.546 174.900 0.203 0.000 1.357 35 G CA -0.421 44.713 45.100 0.056 0.000 0.866 35 G HN 1.316 nan 8.290 nan 0.000 0.548 36 T N 3.407 118.048 114.554 0.143 0.000 2.743 36 T HA 0.548 4.861 4.350 -0.063 0.000 0.293 36 T C -2.153 172.665 174.700 0.196 0.000 0.945 36 T CA -0.379 61.815 62.100 0.156 0.000 1.030 36 T CB 1.369 70.284 68.868 0.078 0.000 0.912 36 T HN 0.503 nan 8.240 nan 0.000 0.483 37 P HA 0.008 nan 4.420 nan 0.000 0.261 37 P C 1.274 178.648 177.300 0.123 0.000 1.203 37 P CA -0.168 63.066 63.100 0.224 0.000 0.767 37 P CB 0.321 32.081 31.700 0.101 0.000 0.785 38 V N 0.649 120.626 119.914 0.104 0.000 2.594 38 V HA -0.083 4.000 4.120 -0.063 0.000 0.253 38 V C 0.551 176.674 176.094 0.050 0.000 1.069 38 V CA 1.745 64.071 62.300 0.045 0.000 1.082 38 V CB -1.162 30.652 31.823 -0.016 0.000 0.680 38 V HN 0.593 nan 8.190 nan 0.000 0.469 39 D N -3.350 117.100 120.400 0.084 0.000 2.671 39 D HA 0.139 4.742 4.640 -0.063 0.000 0.273 39 D C 0.210 176.554 176.300 0.074 0.000 1.264 39 D CA -0.132 53.911 54.000 0.073 0.000 0.788 39 D CB 0.178 41.023 40.800 0.075 0.000 1.324 39 D HN -0.065 nan 8.370 nan 0.000 0.424 40 D N -0.368 120.062 120.400 0.051 0.000 2.200 40 D HA -0.195 4.407 4.640 -0.063 0.000 0.192 40 D C 1.790 178.113 176.300 0.038 0.000 1.008 40 D CA 1.455 55.480 54.000 0.042 0.000 0.872 40 D CB 0.091 40.913 40.800 0.037 0.000 0.923 40 D HN 0.283 nan 8.370 nan 0.000 0.447 41 L N 1.094 122.325 121.223 0.014 0.000 2.156 41 L HA -0.106 4.197 4.340 -0.063 0.000 0.208 41 L C 1.656 178.512 176.870 -0.023 0.000 1.095 41 L CA 1.708 56.496 54.840 -0.087 0.000 0.770 41 L CB -0.469 41.395 42.059 -0.324 0.000 0.914 41 L HN -0.207 nan 8.230 nan 0.000 0.439 42 D N -0.601 119.866 120.400 0.112 0.000 2.183 42 D HA -0.139 4.464 4.640 -0.063 0.000 0.203 42 D C 2.304 178.678 176.300 0.123 0.000 0.969 42 D CA 0.919 55.038 54.000 0.199 0.000 0.842 42 D CB 0.131 41.078 40.800 0.245 0.000 0.957 42 D HN 0.270 nan 8.370 nan 0.000 0.484 43 R N -0.650 119.888 120.500 0.064 0.000 2.092 43 R HA -0.049 4.254 4.340 -0.063 0.000 0.231 43 R C 2.516 178.828 176.300 0.021 0.000 1.119 43 R CA 1.015 57.115 56.100 0.000 0.000 0.970 43 R CB -0.377 29.925 30.300 0.003 0.000 0.864 43 R HN 0.266 nan 8.270 nan 0.000 0.440 44 c N -0.387 118.264 118.600 0.086 0.000 2.413 44 c HA -0.157 4.375 4.570 -0.063 0.000 0.276 44 c C 2.805 177.025 174.090 0.217 0.000 1.248 44 c CA 0.408 56.839 56.329 0.169 0.000 1.742 44 c CB -0.757 41.939 42.510 0.310 0.000 2.017 44 c HN 0.634 nan 8.230 nan 0.000 0.481 45 c N -0.193 118.546 118.600 0.231 0.000 2.450 45 c HA -0.114 4.418 4.570 -0.063 0.000 0.279 45 c C 2.717 176.904 174.090 0.161 0.000 1.335 45 c CA 0.912 57.403 56.329 0.270 0.000 1.749 45 c CB -1.610 41.086 42.510 0.311 0.000 1.963 45 c HN 0.707 nan 8.230 nan 0.000 0.501 46 Q N 1.086 120.861 119.800 -0.043 0.000 2.050 46 Q HA -0.174 4.128 4.340 -0.063 0.000 0.202 46 Q C 2.186 178.072 176.000 -0.190 0.000 0.980 46 Q CA 2.002 57.550 55.803 -0.424 0.000 0.840 46 Q CB -0.090 28.138 28.738 -0.850 0.000 0.898 46 Q HN 0.496 nan 8.270 nan 0.000 0.424 47 V N 1.078 120.930 119.914 -0.103 0.000 2.392 47 V HA -0.290 3.792 4.120 -0.063 0.000 0.249 47 V C 2.468 178.535 176.094 -0.044 0.000 1.059 47 V CA 2.200 64.462 62.300 -0.062 0.000 1.051 47 V CB -0.969 30.837 31.823 -0.030 0.000 0.658 47 V HN 0.569 nan 8.190 nan 0.000 0.455 48 H N 0.043 119.034 119.070 -0.132 0.000 2.321 48 H HA -0.176 4.344 4.556 -0.061 0.000 0.300 48 H C 2.165 177.294 175.328 -0.332 0.000 1.087 48 H CA 1.997 57.885 56.048 -0.266 0.000 1.319 48 H CB 0.085 29.676 29.762 -0.284 0.000 1.379 48 H HN 0.407 nan 8.280 nan 0.000 0.501 49 D N 0.342 120.649 120.400 -0.154 0.000 2.104 49 D HA -0.142 4.460 4.640 -0.063 0.000 0.194 49 D C 1.983 178.262 176.300 -0.036 0.000 0.994 49 D CA 0.804 54.756 54.000 -0.081 0.000 0.830 49 D CB -0.390 40.506 40.800 0.160 0.000 0.959 49 D HN 0.394 nan 8.370 nan 0.000 0.452 50 N N 0.345 119.024 118.700 -0.034 0.000 2.069 50 N HA -0.147 4.555 4.740 -0.063 0.000 0.191 50 N C 2.019 177.517 175.510 -0.020 0.000 1.031 50 N CA 0.667 53.709 53.050 -0.013 0.000 0.852 50 N CB -1.071 37.396 38.487 -0.033 0.000 1.018 50 N HN 0.232 nan 8.380 nan 0.000 0.423 51 c N 0.610 119.166 118.600 -0.072 0.000 2.385 51 c HA -0.200 4.332 4.570 -0.063 0.000 0.275 51 c C 2.490 176.598 174.090 0.030 0.000 1.207 51 c CA 0.653 56.948 56.329 -0.057 0.000 1.760 51 c CB -1.412 41.020 42.510 -0.129 0.000 2.051 51 c HN 0.375 nan 8.230 nan 0.000 0.467 52 Y N 1.729 121.887 120.300 -0.236 0.000 2.128 52 Y HA -0.123 4.389 4.550 -0.063 0.000 0.284 52 Y C 2.562 178.417 175.900 -0.075 0.000 1.154 52 Y CA 1.827 59.811 58.100 -0.194 0.000 1.149 52 Y CB -1.176 37.144 38.460 -0.235 0.000 0.976 52 Y HN 0.444 nan 8.280 nan 0.000 0.505 53 N N 0.232 119.012 118.700 0.132 0.000 2.094 53 N HA -0.171 4.532 4.740 -0.063 0.000 0.191 53 N C 1.763 177.300 175.510 0.045 0.000 1.023 53 N CA 1.356 54.458 53.050 0.085 0.000 0.857 53 N CB -0.264 38.270 38.487 0.078 0.000 1.013 53 N HN 0.372 nan 8.380 nan 0.000 0.426 54 E N 1.034 121.252 120.200 0.029 0.000 2.051 54 E HA -0.066 4.246 4.350 -0.063 0.000 0.192 54 E C 1.945 178.546 176.600 0.002 0.000 0.991 54 E CA 0.874 57.280 56.400 0.011 0.000 0.799 54 E CB -0.397 29.302 29.700 -0.001 0.000 0.748 54 E HN 0.322 nan 8.360 nan 0.000 0.449 55 A N 1.717 124.533 122.820 -0.006 0.000 1.940 55 A HA -0.213 4.069 4.320 -0.063 0.000 0.219 55 A C 1.974 179.543 177.584 -0.025 0.000 1.176 55 A CA 1.435 53.455 52.037 -0.030 0.000 0.631 55 A CB -0.419 18.541 19.000 -0.068 0.000 0.814 55 A HN 0.146 nan 8.150 nan 0.000 0.446 56 E N 0.133 120.326 120.200 -0.012 0.000 2.209 56 E HA -0.199 4.114 4.350 -0.063 0.000 0.196 56 E C 1.437 178.042 176.600 0.007 0.000 0.993 56 E CA 1.172 57.574 56.400 0.003 0.000 0.819 56 E CB -0.347 29.369 29.700 0.027 0.000 0.745 56 E HN 0.606 nan 8.360 nan 0.000 0.477 57 N N 0.453 119.156 118.700 0.006 0.000 2.289 57 N HA -0.058 4.645 4.740 -0.063 0.000 0.184 57 N C 0.656 176.168 175.510 0.002 0.000 1.016 57 N CA 0.454 53.507 53.050 0.006 0.000 0.872 57 N CB -0.034 38.456 38.487 0.005 0.000 0.973 57 N HN 0.170 nan 8.380 nan 0.000 0.433 58 I N 1.152 121.720 120.570 -0.002 0.000 2.496 58 I HA -0.019 4.114 4.170 -0.063 0.000 0.285 58 I C 0.488 176.605 176.117 -0.000 0.000 1.080 58 I CA -0.444 60.854 61.300 -0.003 0.000 1.404 58 I CB 0.620 38.616 38.000 -0.007 0.000 1.403 58 I HN 0.067 nan 8.210 nan 0.000 0.539 59 S N 4.332 120.033 115.700 0.001 0.000 2.560 59 S HA 0.275 4.707 4.470 -0.063 0.000 0.284 59 S C 1.204 175.806 174.600 0.003 0.000 1.327 59 S CA -0.192 58.010 58.200 0.002 0.000 1.055 59 S CB 1.059 64.260 63.200 0.001 0.000 0.868 59 S HN 1.192 nan 8.310 nan 0.000 0.506 60 G N 0.695 109.497 108.800 0.004 0.000 2.180 60 G HA2 -0.295 3.627 3.960 -0.063 0.000 0.263 60 G HA3 -0.295 3.627 3.960 -0.063 0.000 0.263 60 G C 0.242 175.149 174.900 0.012 0.000 0.989 60 G CA 0.135 45.238 45.100 0.005 0.000 0.692 60 G HN 1.282 nan 8.290 nan 0.000 0.526 61 c N 1.435 120.041 118.600 0.010 0.000 2.223 61 c HA 0.741 5.274 4.570 -0.063 0.000 0.324 61 c C 0.828 174.925 174.090 0.012 0.000 1.196 61 c CA -1.007 55.326 56.329 0.008 0.000 1.628 61 c CB -0.585 41.921 42.510 -0.008 0.000 2.229 61 c HN 0.410 nan 8.230 nan 0.000 0.486 62 R N 6.073 126.597 120.500 0.040 0.000 2.335 62 R HA 0.252 4.555 4.340 -0.063 0.000 0.302 62 R C -2.083 174.230 176.300 0.022 0.000 1.147 62 R CA -1.398 54.759 56.100 0.095 0.000 1.111 62 R CB 1.047 31.486 30.300 0.232 0.000 1.122 62 R HN 0.467 nan 8.270 nan 0.000 0.557 63 P HA -0.215 nan 4.420 nan 0.000 0.217 63 P C 0.436 177.418 177.300 -0.530 0.000 1.151 63 P CA 1.414 64.164 63.100 -0.584 0.000 0.849 63 P CB 0.117 31.047 31.700 -1.284 0.000 0.787 64 Y N -2.966 117.063 120.300 -0.451 0.000 2.373 64 Y HA -0.029 4.482 4.550 -0.065 0.000 0.293 64 Y C 1.795 177.271 175.900 -0.707 0.000 1.129 64 Y CA 1.130 58.896 58.100 -0.556 0.000 1.226 64 Y CB -0.658 37.362 38.460 -0.734 0.000 1.000 64 Y HN -0.051 nan 8.280 nan 0.000 0.549 65 F N -1.056 118.937 119.950 0.072 0.000 2.717 65 F HA 0.219 4.709 4.527 -0.062 0.000 0.297 65 F C 0.978 176.765 175.800 -0.023 0.000 1.113 65 F CA -0.444 57.573 58.000 0.028 0.000 1.319 65 F CB 0.006 39.023 39.000 0.028 0.000 1.097 65 F HN -0.401 nan 8.300 nan 0.000 0.595 66 K N 1.448 121.905 120.400 0.094 0.000 2.412 66 K HA 0.121 4.404 4.320 -0.063 0.000 0.281 66 K C -0.331 176.240 176.600 -0.048 0.000 1.027 66 K CA 0.417 56.733 56.287 0.050 0.000 0.989 66 K CB 0.237 32.769 32.500 0.053 0.000 0.935 66 K HN -0.096 nan 8.250 nan 0.000 0.475 67 T N 6.099 120.628 114.554 -0.041 0.000 2.733 67 T HA 0.301 4.613 4.350 -0.063 0.000 0.294 67 T C -0.867 173.798 174.700 -0.059 0.000 0.956 67 T CA -0.297 61.721 62.100 -0.137 0.000 0.987 67 T CB -0.201 68.638 68.868 -0.049 0.000 0.920 67 T HN 0.458 nan 8.240 nan 0.000 0.470 68 Y N 0.837 121.176 120.300 0.064 0.000 2.602 68 Y HA 0.807 5.319 4.550 -0.063 0.000 0.330 68 Y C 0.304 176.296 175.900 0.154 0.000 1.114 68 Y CA -2.006 56.136 58.100 0.070 0.000 1.182 68 Y CB 0.604 39.076 38.460 0.020 0.000 1.305 68 Y HN 0.420 nan 8.280 nan 0.000 0.502 69 S N 1.620 117.574 115.700 0.423 0.000 2.462 69 S HA 0.708 5.140 4.470 -0.063 0.000 0.294 69 S C -1.299 173.561 174.600 0.434 0.000 1.144 69 S CA -0.272 58.135 58.200 0.344 0.000 1.088 69 S CB -0.340 62.963 63.200 0.172 0.000 1.009 69 S HN 0.874 nan 8.310 nan 0.000 0.484 70 Y N 1.286 121.685 120.300 0.165 0.000 2.750 70 Y HA 0.771 5.283 4.550 -0.064 0.000 0.335 70 Y C -1.317 174.627 175.900 0.072 0.000 1.252 70 Y CA -1.072 57.096 58.100 0.113 0.000 1.064 70 Y CB 0.522 39.077 38.460 0.158 0.000 1.321 70 Y HN 0.741 nan 8.280 nan 0.000 0.451 71 E N 0.757 120.874 120.200 -0.138 0.000 2.392 71 E HA 0.594 4.906 4.350 -0.063 0.000 0.279 71 E C -2.260 174.303 176.600 -0.062 0.000 0.964 71 E CA -0.948 55.294 56.400 -0.265 0.000 0.777 71 E CB 2.292 31.904 29.700 -0.147 0.000 1.249 71 E HN 1.067 nan 8.360 nan 0.000 0.449 72 c N 3.177 121.725 118.600 -0.087 0.000 2.442 72 c HA 0.817 5.349 4.570 -0.063 0.000 0.335 72 c C -1.149 172.924 174.090 -0.028 0.000 1.134 72 c CA 0.533 56.859 56.329 -0.005 0.000 1.344 72 c CB -0.065 42.471 42.510 0.043 0.000 1.956 72 c HN 0.742 nan 8.230 nan 0.000 0.438 73 T N 2.289 116.832 114.554 -0.018 0.000 2.956 73 T HA 0.538 4.851 4.350 -0.063 0.000 0.312 73 T C -0.368 174.326 174.700 -0.010 0.000 1.151 73 T CA -0.295 61.794 62.100 -0.018 0.000 1.024 73 T CB 1.483 70.337 68.868 -0.024 0.000 1.140 73 T HN 0.808 nan 8.240 nan 0.000 0.473 74 Q N 0.851 120.646 119.800 -0.009 0.000 2.475 74 Q HA -0.225 4.077 4.340 -0.063 0.000 0.280 74 Q C 1.161 177.159 176.000 -0.004 0.000 1.234 74 Q CA 1.170 56.970 55.803 -0.006 0.000 0.873 74 Q CB -1.965 26.770 28.738 -0.006 0.000 1.256 74 Q HN 2.053 nan 8.270 nan 0.000 0.475 75 G N -1.602 107.197 108.800 -0.003 0.000 2.162 75 G HA2 -0.318 3.605 3.960 -0.063 0.000 0.260 75 G HA3 -0.318 3.605 3.960 -0.063 0.000 0.260 75 G C 0.119 175.018 174.900 -0.001 0.000 0.976 75 G CA 0.515 45.614 45.100 -0.002 0.000 0.655 75 G HN 0.347 nan 8.290 nan 0.000 0.533 76 T N 0.532 115.086 114.554 0.001 0.000 2.797 76 T HA 0.626 4.939 4.350 -0.063 0.000 0.279 76 T C -0.635 174.074 174.700 0.015 0.000 0.991 76 T CA -0.432 61.670 62.100 0.004 0.000 0.979 76 T CB 2.119 70.988 68.868 0.002 0.000 0.943 76 T HN 0.317 nan 8.240 nan 0.000 0.444 77 L N 3.449 124.685 121.223 0.022 0.000 2.296 77 L HA 0.624 4.926 4.340 -0.063 0.000 0.286 77 L C -0.305 176.593 176.870 0.047 0.000 1.023 77 L CA 0.090 54.963 54.840 0.054 0.000 0.812 77 L CB 1.545 43.628 42.059 0.040 0.000 1.223 77 L HN 0.654 nan 8.230 nan 0.000 0.421 78 T N 3.384 117.984 114.554 0.075 0.000 2.937 78 T HA 0.315 4.627 4.350 -0.063 0.000 0.297 78 T C -0.825 173.928 174.700 0.088 0.000 0.991 78 T CA -0.342 61.790 62.100 0.053 0.000 0.990 78 T CB 0.786 69.673 68.868 0.031 0.000 0.991 78 T HN 0.529 nan 8.240 nan 0.000 0.440 79 c N 4.555 123.180 118.600 0.043 0.000 2.394 79 c HA 0.375 4.907 4.570 -0.063 0.000 0.362 79 c C 1.058 175.171 174.090 0.039 0.000 1.268 79 c CA -0.935 55.417 56.329 0.039 0.000 1.828 79 c CB -0.668 41.808 42.510 -0.057 0.000 2.442 79 c HN 0.783 nan 8.230 nan 0.000 0.549 80 K N 1.888 122.329 120.400 0.068 0.000 2.180 80 K HA 0.234 4.516 4.320 -0.063 0.000 0.251 80 K C 1.420 178.039 176.600 0.032 0.000 1.014 80 K CA 0.106 56.421 56.287 0.046 0.000 0.913 80 K CB 0.539 33.072 32.500 0.055 0.000 1.008 80 K HN 0.889 nan 8.250 nan 0.000 0.490 81 G N 1.344 110.157 108.800 0.022 0.000 2.498 81 G HA2 -0.199 3.723 3.960 -0.063 0.000 0.219 81 G HA3 -0.199 3.723 3.960 -0.063 0.000 0.219 81 G C 0.546 175.458 174.900 0.020 0.000 1.119 81 G CA 0.631 45.741 45.100 0.016 0.000 0.766 81 G HN 0.805 nan 8.290 nan 0.000 0.552 82 D N 0.567 120.985 120.400 0.030 0.000 2.870 82 D HA 0.051 4.653 4.640 -0.063 0.000 0.241 82 D C -0.376 175.951 176.300 0.045 0.000 1.234 82 D CA -0.396 53.623 54.000 0.033 0.000 0.844 82 D CB -0.377 40.443 40.800 0.033 0.000 1.051 82 D HN -0.028 nan 8.370 nan 0.000 0.469 83 N N 1.347 120.072 118.700 0.041 0.000 2.362 83 N HA 0.112 4.814 4.740 -0.063 0.000 0.298 83 N C 0.070 175.598 175.510 0.029 0.000 1.048 83 N CA -0.543 52.536 53.050 0.049 0.000 0.858 83 N CB 1.804 40.319 38.487 0.048 0.000 1.218 83 N HN 0.300 nan 8.380 nan 0.000 0.488 84 N N 0.476 119.195 118.700 0.032 0.000 2.294 84 N HA 0.171 4.874 4.740 -0.063 0.000 0.248 84 N C 1.111 176.628 175.510 0.012 0.000 1.300 84 N CA -0.272 52.789 53.050 0.020 0.000 0.925 84 N CB 0.115 38.615 38.487 0.021 0.000 1.188 84 N HN 0.426 nan 8.380 nan 0.000 0.512 85 A N -0.309 122.514 122.820 0.005 0.000 1.884 85 A HA -0.252 4.030 4.320 -0.063 0.000 0.219 85 A C 2.568 180.148 177.584 -0.007 0.000 1.197 85 A CA 2.194 54.229 52.037 -0.003 0.000 0.637 85 A CB -1.531 17.466 19.000 -0.004 0.000 0.827 85 A HN 0.863 nan 8.150 nan 0.000 0.450 86 c N -0.775 117.825 118.600 0.000 0.000 2.413 86 c HA 0.022 4.555 4.570 -0.063 0.000 0.277 86 c C 3.173 177.265 174.090 0.004 0.000 1.228 86 c CA 1.575 57.903 56.329 -0.002 0.000 1.731 86 c CB -1.443 41.072 42.510 0.008 0.000 2.042 86 c HN 0.717 nan 8.230 nan 0.000 0.468 87 A N 0.379 123.219 122.820 0.034 0.000 1.902 87 A HA 0.091 4.374 4.320 -0.063 0.000 0.217 87 A C 2.500 180.075 177.584 -0.015 0.000 1.181 87 A CA 2.406 54.490 52.037 0.079 0.000 0.623 87 A CB -1.207 17.867 19.000 0.123 0.000 0.818 87 A HN 0.946 nan 8.150 nan 0.000 0.443 88 A N -0.886 121.917 122.820 -0.029 0.000 1.902 88 A HA -0.073 4.210 4.320 -0.063 0.000 0.217 88 A C 2.473 179.994 177.584 -0.105 0.000 1.181 88 A CA 2.096 54.094 52.037 -0.066 0.000 0.623 88 A CB -0.864 18.114 19.000 -0.036 0.000 0.818 88 A HN 0.439 nan 8.150 nan 0.000 0.443 89 S N -0.659 114.994 115.700 -0.079 0.000 2.355 89 S HA -0.114 4.319 4.470 -0.063 0.000 0.222 89 S C 1.965 176.495 174.600 -0.116 0.000 1.031 89 S CA 1.452 59.603 58.200 -0.083 0.000 0.993 89 S CB -0.412 62.754 63.200 -0.056 0.000 0.859 89 S HN 0.344 nan 8.310 nan 0.000 0.453 90 V N 0.673 120.511 119.914 -0.127 0.000 2.261 90 V HA -0.225 3.857 4.120 -0.063 0.000 0.246 90 V C 2.558 178.473 176.094 -0.298 0.000 1.047 90 V CA 1.736 63.950 62.300 -0.143 0.000 1.015 90 V CB -0.908 30.869 31.823 -0.076 0.000 0.642 90 V HN 0.714 nan 8.190 nan 0.000 0.446 91 c N 0.526 118.753 118.600 -0.622 0.000 2.385 91 c HA -0.268 4.264 4.570 -0.063 0.000 0.275 91 c C 2.617 176.429 174.090 -0.463 0.000 1.207 91 c CA 2.082 57.796 56.329 -1.024 0.000 1.760 91 c CB -1.121 40.830 42.510 -0.933 0.000 2.051 91 c HN 0.736 nan 8.230 nan 0.000 0.467 92 D N -0.977 119.256 120.400 -0.279 0.000 2.144 92 D HA -0.094 4.508 4.640 -0.063 0.000 0.200 92 D C 2.187 178.403 176.300 -0.139 0.000 0.978 92 D CA 1.506 55.404 54.000 -0.170 0.000 0.833 92 D CB -0.215 40.515 40.800 -0.118 0.000 0.961 92 D HN 0.610 nan 8.370 nan 0.000 0.470 93 c N 0.436 118.958 118.600 -0.130 0.000 2.413 93 c HA -0.130 4.402 4.570 -0.063 0.000 0.278 93 c C 2.250 176.296 174.090 -0.074 0.000 1.224 93 c CA 0.832 57.102 56.329 -0.099 0.000 1.732 93 c CB -0.898 41.566 42.510 -0.077 0.000 2.050 93 c HN 0.425 nan 8.230 nan 0.000 0.463 94 D N -0.100 120.231 120.400 -0.114 0.000 2.117 94 D HA -0.129 4.473 4.640 -0.063 0.000 0.197 94 D C 2.303 178.549 176.300 -0.089 0.000 0.987 94 D CA 1.025 54.942 54.000 -0.139 0.000 0.829 94 D CB -0.530 40.221 40.800 -0.081 0.000 0.961 94 D HN 0.512 nan 8.370 nan 0.000 0.460 95 R N 0.492 120.910 120.500 -0.136 0.000 2.073 95 R HA -0.068 4.234 4.340 -0.063 0.000 0.234 95 R C 2.368 178.601 176.300 -0.112 0.000 1.134 95 R CA 0.833 56.865 56.100 -0.115 0.000 0.952 95 R CB -0.410 29.822 30.300 -0.114 0.000 0.850 95 R HN 0.174 nan 8.270 nan 0.000 0.433 96 L N 0.526 121.688 121.223 -0.102 0.000 2.042 96 L HA -0.158 4.144 4.340 -0.063 0.000 0.210 96 L C 2.790 179.583 176.870 -0.127 0.000 1.076 96 L CA 1.428 56.215 54.840 -0.088 0.000 0.749 96 L CB -0.623 41.398 42.059 -0.063 0.000 0.893 96 L HN 0.388 nan 8.230 nan 0.000 0.432 97 A N -0.037 122.671 122.820 -0.186 0.000 1.877 97 A HA -0.165 4.117 4.320 -0.063 0.000 0.216 97 A C 2.542 179.711 177.584 -0.691 0.000 1.186 97 A CA 1.683 53.484 52.037 -0.393 0.000 0.620 97 A CB -0.711 17.930 19.000 -0.598 0.000 0.822 97 A HN 0.407 nan 8.150 nan 0.000 0.443 98 A N -0.079 122.427 122.820 -0.523 0.000 1.908 98 A HA -0.132 4.150 4.320 -0.063 0.000 0.218 98 A C 2.135 179.548 177.584 -0.286 0.000 1.181 98 A CA 1.644 53.362 52.037 -0.532 0.000 0.627 98 A CB -0.616 18.204 19.000 -0.301 0.000 0.818 98 A HN 0.513 nan 8.150 nan 0.000 0.445 99 I N -1.207 119.263 120.570 -0.168 0.000 2.252 99 I HA -0.271 3.861 4.170 -0.063 0.000 0.245 99 I C 2.682 178.789 176.117 -0.017 0.000 1.102 99 I CA 1.110 62.367 61.300 -0.071 0.000 1.385 99 I CB -0.385 37.583 38.000 -0.053 0.000 1.064 99 I HN 0.553 nan 8.210 nan 0.000 0.414 100 c N 0.878 119.472 118.600 -0.010 0.000 2.432 100 c HA -0.221 4.312 4.570 -0.063 0.000 0.277 100 c C 2.813 177.034 174.090 0.218 0.000 1.249 100 c CA 0.654 57.038 56.329 0.091 0.000 1.725 100 c CB -1.064 41.513 42.510 0.111 0.000 2.028 100 c HN 0.419 nan 8.230 nan 0.000 0.477 101 F N 1.878 121.770 119.950 -0.096 0.000 2.120 101 F HA -0.111 4.378 4.527 -0.063 0.000 0.300 101 F C 2.628 178.402 175.800 -0.044 0.000 1.095 101 F CA 1.415 59.338 58.000 -0.128 0.000 1.249 101 F CB -1.623 37.121 39.000 -0.427 0.000 0.995 101 F HN 0.315 nan 8.300 nan 0.000 0.480 102 A N -0.249 122.655 122.820 0.140 0.000 1.972 102 A HA 0.003 4.285 4.320 -0.063 0.000 0.219 102 A C 2.490 180.126 177.584 0.087 0.000 1.169 102 A CA 1.668 53.759 52.037 0.090 0.000 0.635 102 A CB -1.345 17.677 19.000 0.038 0.000 0.810 102 A HN 0.396 nan 8.150 nan 0.000 0.446 103 G N -1.459 107.391 108.800 0.084 0.000 2.939 103 G HA2 0.428 4.350 3.960 -0.063 0.000 0.210 103 G HA3 0.428 4.350 3.960 -0.063 0.000 0.210 103 G C 0.491 175.434 174.900 0.072 0.000 1.160 103 G CA 0.653 45.792 45.100 0.066 0.000 0.770 103 G HN 0.761 nan 8.290 nan 0.000 0.543 104 A N 0.842 123.718 122.820 0.093 0.000 2.301 104 A HA 0.736 5.018 4.320 -0.063 0.000 0.312 104 A C -2.464 175.169 177.584 0.083 0.000 1.182 104 A CA -1.289 50.793 52.037 0.074 0.000 0.826 104 A CB 0.937 19.971 19.000 0.057 0.000 1.134 104 A HN 0.098 nan 8.150 nan 0.000 0.501 105 P HA 0.202 nan 4.420 nan 0.000 0.271 105 P C -1.230 176.129 177.300 0.098 0.000 1.218 105 P CA 0.262 63.413 63.100 0.084 0.000 0.780 105 P CB 0.205 31.943 31.700 0.062 0.000 0.901 106 Y N 2.599 122.897 120.300 -0.003 0.000 2.331 106 Y HA 0.365 4.880 4.550 -0.059 0.000 0.338 106 Y C 0.013 175.951 175.900 0.063 0.000 0.976 106 Y CA -0.628 57.462 58.100 -0.015 0.000 1.137 106 Y CB 0.848 39.244 38.460 -0.106 0.000 1.172 106 Y HN 0.244 nan 8.280 nan 0.000 0.478 107 N N 5.212 123.907 118.700 -0.008 0.000 2.546 107 N HA 0.100 4.803 4.740 -0.063 0.000 0.238 107 N C 0.152 175.667 175.510 0.009 0.000 0.984 107 N CA -0.213 52.862 53.050 0.042 0.000 0.935 107 N CB 0.657 39.148 38.487 0.006 0.000 1.122 107 N HN 0.774 nan 8.380 nan 0.000 0.510 108 D N 2.611 123.105 120.400 0.156 0.000 2.220 108 D HA -0.200 4.402 4.640 -0.063 0.000 0.198 108 D C 1.391 177.718 176.300 0.044 0.000 1.001 108 D CA 1.327 55.428 54.000 0.167 0.000 0.875 108 D CB 0.039 40.911 40.800 0.121 0.000 0.921 108 D HN 0.696 nan 8.370 nan 0.000 0.454 109 A N 0.221 123.031 122.820 -0.017 0.000 2.121 109 A HA -0.122 4.160 4.320 -0.063 0.000 0.218 109 A C 1.690 179.183 177.584 -0.152 0.000 1.154 109 A CA 0.901 52.904 52.037 -0.056 0.000 0.679 109 A CB -0.557 18.413 19.000 -0.048 0.000 0.795 109 A HN 0.293 nan 8.150 nan 0.000 0.458 110 N N -1.925 116.596 118.700 -0.298 0.000 2.322 110 N HA 0.095 4.797 4.740 -0.063 0.000 0.194 110 N C -0.488 174.536 175.510 -0.810 0.000 1.126 110 N CA -0.265 52.417 53.050 -0.613 0.000 0.845 110 N CB 0.151 38.130 38.487 -0.847 0.000 0.976 110 N HN 0.548 nan 8.380 nan 0.000 0.475 111 Y N 2.261 122.264 120.300 -0.495 0.000 2.336 111 Y HA 0.085 4.603 4.550 -0.053 0.000 0.335 111 Y C 0.590 176.393 175.900 -0.163 0.000 1.046 111 Y CA -0.684 57.260 58.100 -0.260 0.000 1.198 111 Y CB 0.052 38.504 38.460 -0.013 0.000 1.182 111 Y HN 0.172 nan 8.280 nan 0.000 0.502 112 N N 5.092 123.336 118.700 -0.761 0.000 2.727 112 N HA -0.227 4.476 4.740 -0.063 0.000 0.251 112 N C -0.915 174.418 175.510 -0.295 0.000 1.040 112 N CA 0.361 53.059 53.050 -0.585 0.000 0.712 112 N CB -0.797 37.290 38.487 -0.666 0.000 0.912 112 N HN 0.734 nan 8.380 nan 0.000 0.545 113 I N -2.313 118.105 120.570 -0.254 0.000 2.612 113 I HA 0.321 4.453 4.170 -0.063 0.000 0.295 113 I C 0.536 176.571 176.117 -0.137 0.000 1.011 113 I CA -0.607 60.587 61.300 -0.177 0.000 1.326 113 I CB 0.925 38.816 38.000 -0.181 0.000 1.427 113 I HN -0.024 nan 8.210 nan 0.000 0.537 114 D N 4.965 125.303 120.400 -0.103 0.000 2.359 114 D HA 0.084 4.686 4.640 -0.063 0.000 0.273 114 D C 1.017 177.271 176.300 -0.077 0.000 1.362 114 D CA 0.319 54.270 54.000 -0.080 0.000 1.010 114 D CB 0.446 41.209 40.800 -0.062 0.000 1.090 114 D HN 0.622 nan 8.370 nan 0.000 0.521 115 L N 3.366 124.541 121.223 -0.080 0.000 2.042 115 L HA -0.210 4.093 4.340 -0.063 0.000 0.210 115 L C 2.359 179.191 176.870 -0.063 0.000 1.076 115 L CA 1.110 55.902 54.840 -0.079 0.000 0.749 115 L CB -0.270 41.741 42.059 -0.079 0.000 0.893 115 L HN 0.344 nan 8.230 nan 0.000 0.432 116 K N -0.006 120.364 120.400 -0.051 0.000 2.152 116 K HA -0.152 4.131 4.320 -0.063 0.000 0.206 116 K C 2.015 178.593 176.600 -0.036 0.000 1.048 116 K CA 1.520 57.784 56.287 -0.039 0.000 0.933 116 K CB -0.177 32.304 32.500 -0.031 0.000 0.721 116 K HN 0.331 nan 8.250 nan 0.000 0.447 117 A N 0.631 123.427 122.820 -0.039 0.000 2.085 117 A HA 0.081 4.363 4.320 -0.063 0.000 0.208 117 A C 1.682 179.244 177.584 -0.036 0.000 1.191 117 A CA 0.209 52.226 52.037 -0.034 0.000 0.799 117 A CB 0.218 19.199 19.000 -0.032 0.000 0.877 117 A HN 0.107 nan 8.150 nan 0.000 0.473 118 R N -1.695 118.777 120.500 -0.047 0.000 2.397 118 R HA 0.177 4.480 4.340 -0.063 0.000 0.241 118 R C -0.142 176.130 176.300 -0.047 0.000 0.914 118 R CA 0.366 56.439 56.100 -0.046 0.000 1.071 118 R CB 0.313 30.579 30.300 -0.057 0.000 1.116 118 R HN 0.435 nan 8.270 nan 0.000 0.524 119 c N 2.463 121.029 118.600 -0.058 0.000 2.741 119 c HA 0.242 4.775 4.570 -0.063 0.000 0.267 119 c C -0.292 173.767 174.090 -0.051 0.000 1.549 119 c CA -1.281 55.008 56.329 -0.067 0.000 1.772 119 c CB -1.712 40.723 42.510 -0.124 0.000 2.962 119 c HN 0.637 nan 8.230 nan 0.000 0.514 120 N N 0.000 118.680 118.700 -0.033 0.000 1.763 120 N HA 0.000 4.702 4.740 -0.063 0.000 0.220 120 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 120 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667