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 3hse_1_B DATA FIRST_RESID 4 DATA SEQUENCE SHMYLSKQLC FLFYVSSKEI IKKYTNYLKE YDLTYTGYIV LMAIENDEKL DATA SEQUENCE NIKKLGERVF LDSGTLTPLL KKLEKKDYVV XXXXXXXXXX XXXXXTEQGK DATA SEQUENCE AIKSPLAEIS VKVFNEFNIS EREASDIINN LRNFVS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.697 174.600 0.162 0.000 1.055 4 S CA 0.000 58.296 58.200 0.161 0.000 1.107 4 S CB 0.000 63.282 63.200 0.136 0.000 0.593 5 H N 1.408 120.515 119.070 0.061 0.000 2.394 5 H HA -0.049 4.506 4.556 -0.001 0.000 0.297 5 H C 1.945 177.292 175.328 0.032 0.000 1.113 5 H CA 2.121 58.197 56.048 0.047 0.000 1.277 5 H CB -0.182 29.597 29.762 0.029 0.000 1.370 5 H HN 0.271 nan 8.280 nan 0.000 0.506 6 M N -0.466 119.202 119.600 0.114 0.000 2.086 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 6 M C 1.727 177.995 176.300 -0.054 0.000 1.067 6 M CA 1.489 56.767 55.300 -0.038 0.000 1.116 6 M CB -0.796 31.693 32.600 -0.185 0.000 1.348 6 M HN 0.246 nan 8.290 nan 0.000 0.407 7 Y N -0.411 119.922 120.300 0.056 0.000 2.500 7 Y HA 0.145 4.695 4.550 -0.001 0.000 0.270 7 Y C 2.044 177.968 175.900 0.041 0.000 1.134 7 Y CA 0.253 58.378 58.100 0.041 0.000 1.293 7 Y CB -0.234 38.244 38.460 0.030 0.000 1.063 7 Y HN 0.102 nan 8.280 nan 0.000 0.534 8 L N -1.639 119.688 121.223 0.173 0.000 2.022 8 L HA -0.147 4.192 4.340 -0.001 0.000 0.204 8 L C 2.238 179.175 176.870 0.111 0.000 1.076 8 L CA 1.186 56.089 54.840 0.105 0.000 0.749 8 L CB -0.736 41.340 42.059 0.028 0.000 0.903 8 L HN -0.092 nan 8.230 nan 0.000 0.439 9 S N -0.492 115.264 115.700 0.093 0.000 2.462 9 S HA -0.214 4.256 4.470 -0.001 0.000 0.243 9 S C 1.847 176.524 174.600 0.128 0.000 1.003 9 S CA 1.283 59.549 58.200 0.110 0.000 0.970 9 S CB -0.168 63.086 63.200 0.090 0.000 0.762 9 S HN 0.259 nan 8.310 nan 0.000 0.510 10 K N 0.226 120.705 120.400 0.131 0.000 2.242 10 K HA 0.099 4.418 4.320 -0.001 0.000 0.200 10 K C 2.280 179.002 176.600 0.203 0.000 1.050 10 K CA 0.325 56.700 56.287 0.146 0.000 0.981 10 K CB 0.079 32.656 32.500 0.128 0.000 0.795 10 K HN 0.158 nan 8.250 nan 0.000 0.477 11 Q N 0.907 120.829 119.800 0.204 0.000 1.990 11 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 11 Q C 2.219 178.338 176.000 0.199 0.000 0.980 11 Q CA 1.192 57.128 55.803 0.221 0.000 0.832 11 Q CB -0.304 28.524 28.738 0.151 0.000 0.897 11 Q HN 0.324 nan 8.270 nan 0.000 0.427 12 L N 0.237 121.550 121.223 0.149 0.000 2.034 12 L HA -0.327 4.012 4.340 -0.001 0.000 0.217 12 L C 2.853 179.889 176.870 0.276 0.000 1.077 12 L CA 1.524 56.463 54.840 0.166 0.000 0.769 12 L CB -0.685 41.530 42.059 0.260 0.000 0.890 12 L HN 0.409 nan 8.230 nan 0.000 0.435 13 C N -0.095 119.361 119.300 0.260 0.000 2.413 13 C HA -0.278 4.181 4.460 -0.001 0.000 0.278 13 C C 2.817 177.969 174.990 0.271 0.000 1.224 13 C CA 1.173 60.342 59.018 0.251 0.000 1.732 13 C CB -0.942 26.908 27.740 0.184 0.000 2.050 13 C HN 0.616 nan 8.230 nan 0.000 0.463 14 F N 1.173 121.198 119.950 0.124 0.000 2.134 14 F HA -0.006 4.520 4.527 -0.002 0.000 0.299 14 F C 1.945 177.828 175.800 0.139 0.000 1.097 14 F CA 1.743 59.816 58.000 0.122 0.000 1.264 14 F CB -0.644 38.402 39.000 0.076 0.000 1.001 14 F HN 0.214 nan 8.300 nan 0.000 0.479 15 L N -1.172 119.901 121.223 -0.251 0.000 2.056 15 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 15 L C 2.453 179.125 176.870 -0.330 0.000 1.078 15 L CA 1.136 55.707 54.840 -0.448 0.000 0.749 15 L CB -0.788 41.083 42.059 -0.314 0.000 0.901 15 L HN 0.115 nan 8.230 nan 0.000 0.433 16 F N -0.995 118.867 119.950 -0.146 0.000 2.146 16 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 16 F C 2.500 178.244 175.800 -0.092 0.000 1.096 16 F CA 1.353 59.277 58.000 -0.127 0.000 1.275 16 F CB -0.665 38.284 39.000 -0.085 0.000 1.008 16 F HN -0.010 nan 8.300 nan 0.000 0.480 17 Y N 0.221 120.546 120.300 0.042 0.000 2.089 17 Y HA -0.250 4.299 4.550 -0.002 0.000 0.282 17 Y C 2.371 178.220 175.900 -0.085 0.000 1.139 17 Y CA 1.953 60.051 58.100 -0.002 0.000 1.123 17 Y CB -0.834 37.642 38.460 0.026 0.000 0.980 17 Y HN -0.155 nan 8.280 nan 0.000 0.493 18 V N 0.363 120.177 119.914 -0.168 0.000 2.237 18 V HA -0.335 3.785 4.120 -0.001 0.000 0.245 18 V C 2.696 178.619 176.094 -0.284 0.000 1.046 18 V CA 2.312 64.445 62.300 -0.278 0.000 1.007 18 V CB -1.417 30.155 31.823 -0.419 0.000 0.638 18 V HN 0.663 nan 8.190 nan 0.000 0.445 19 S N 1.387 116.904 115.700 -0.305 0.000 2.372 19 S HA -0.289 4.181 4.470 -0.001 0.000 0.227 19 S C 2.108 176.568 174.600 -0.233 0.000 1.044 19 S CA 2.304 60.333 58.200 -0.284 0.000 1.050 19 S CB -0.973 62.032 63.200 -0.324 0.000 0.901 19 S HN 0.757 nan 8.310 nan 0.000 0.447 20 S N 0.984 116.573 115.700 -0.185 0.000 2.489 20 S HA 0.127 4.597 4.470 -0.001 0.000 0.228 20 S C 1.754 176.223 174.600 -0.218 0.000 0.995 20 S CA 0.844 58.957 58.200 -0.145 0.000 0.934 20 S CB -0.334 62.827 63.200 -0.065 0.000 0.771 20 S HN 0.439 nan 8.310 nan 0.000 0.522 21 K N 1.645 121.864 120.400 -0.301 0.000 2.097 21 K HA 0.071 4.390 4.320 -0.001 0.000 0.205 21 K C 1.922 178.407 176.600 -0.193 0.000 1.050 21 K CA 1.607 57.688 56.287 -0.344 0.000 0.938 21 K CB -0.358 31.821 32.500 -0.536 0.000 0.718 21 K HN 0.610 nan 8.250 nan 0.000 0.442 22 E N -0.563 119.563 120.200 -0.122 0.000 2.371 22 E HA 0.018 4.368 4.350 -0.001 0.000 0.194 22 E C 1.781 178.437 176.600 0.093 0.000 1.012 22 E CA 0.354 56.757 56.400 0.004 0.000 0.860 22 E CB 0.100 29.859 29.700 0.098 0.000 0.811 22 E HN 0.277 nan 8.360 nan 0.000 0.502 23 I N 0.863 121.439 120.570 0.009 0.000 2.233 23 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 23 I C 2.210 178.340 176.117 0.023 0.000 1.093 23 I CA 0.962 62.298 61.300 0.060 0.000 1.380 23 I CB -0.048 37.963 38.000 0.019 0.000 1.067 23 I HN 0.104 nan 8.210 nan 0.000 0.413 24 I N 0.682 121.137 120.570 -0.192 0.000 2.361 24 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 24 I C 2.563 178.607 176.117 -0.123 0.000 1.133 24 I CA 1.276 62.353 61.300 -0.372 0.000 1.413 24 I CB -0.403 37.289 38.000 -0.513 0.000 1.073 24 I HN 0.212 nan 8.210 nan 0.000 0.424 25 K N 1.545 121.887 120.400 -0.096 0.000 2.009 25 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 25 K C 2.148 178.683 176.600 -0.108 0.000 1.049 25 K CA 1.589 57.827 56.287 -0.081 0.000 0.929 25 K CB 0.047 32.503 32.500 -0.073 0.000 0.714 25 K HN 0.200 nan 8.250 nan 0.000 0.440 26 K N -0.606 119.715 120.400 -0.130 0.000 2.057 26 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 26 K C 2.188 178.650 176.600 -0.230 0.000 1.049 26 K CA 1.665 57.795 56.287 -0.261 0.000 0.931 26 K CB -0.294 32.033 32.500 -0.289 0.000 0.714 26 K HN 0.203 nan 8.250 nan 0.000 0.440 27 Y N 1.702 121.949 120.300 -0.089 0.000 2.053 27 Y HA -0.291 4.259 4.550 -0.001 0.000 0.277 27 Y C 2.730 178.615 175.900 -0.026 0.000 1.159 27 Y CA 1.773 59.862 58.100 -0.019 0.000 1.125 27 Y CB -0.651 37.815 38.460 0.011 0.000 0.969 27 Y HN 0.086 nan 8.280 nan 0.000 0.492 28 T N 0.480 115.109 114.554 0.125 0.000 2.760 28 T HA -0.236 4.114 4.350 -0.001 0.000 0.269 28 T C 1.471 176.172 174.700 0.002 0.000 1.047 28 T CA 1.573 63.715 62.100 0.070 0.000 1.139 28 T CB -0.309 68.575 68.868 0.027 0.000 0.855 28 T HN 0.384 nan 8.240 nan 0.000 0.471 29 N N 0.240 118.868 118.700 -0.119 0.000 2.148 29 N HA -0.017 4.722 4.740 -0.001 0.000 0.186 29 N C 1.685 177.117 175.510 -0.130 0.000 1.031 29 N CA 1.096 54.029 53.050 -0.195 0.000 0.848 29 N CB -0.669 37.584 38.487 -0.390 0.000 1.005 29 N HN 0.394 nan 8.380 nan 0.000 0.427 30 Y N 1.859 122.141 120.300 -0.030 0.000 2.114 30 Y HA -0.029 4.521 4.550 -0.000 0.000 0.282 30 Y C 2.282 178.239 175.900 0.094 0.000 1.165 30 Y CA 0.658 58.757 58.100 -0.001 0.000 1.148 30 Y CB -0.978 37.439 38.460 -0.072 0.000 0.972 30 Y HN -0.009 nan 8.280 nan 0.000 0.504 31 L N -0.033 121.334 121.223 0.239 0.000 2.642 31 L HA -0.190 4.149 4.340 -0.001 0.000 0.236 31 L C 2.005 179.027 176.870 0.253 0.000 1.169 31 L CA 0.925 55.915 54.840 0.250 0.000 0.851 31 L CB -0.503 41.661 42.059 0.174 0.000 0.968 31 L HN 0.249 nan 8.230 nan 0.000 0.453 32 K N 0.457 120.958 120.400 0.168 0.000 2.025 32 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 32 K C 1.925 178.583 176.600 0.097 0.000 1.049 32 K CA 1.405 57.757 56.287 0.109 0.000 0.933 32 K CB -0.125 32.404 32.500 0.047 0.000 0.714 32 K HN 0.280 nan 8.250 nan 0.000 0.438 33 E N 0.189 120.433 120.200 0.073 0.000 2.284 33 E HA -0.227 4.122 4.350 -0.001 0.000 0.200 33 E C 0.681 177.108 176.600 -0.289 0.000 1.008 33 E CA 1.403 57.731 56.400 -0.121 0.000 0.829 33 E CB 0.048 29.639 29.700 -0.182 0.000 0.744 33 E HN 0.449 nan 8.360 nan 0.000 0.491 34 Y N -0.189 120.181 120.300 0.118 0.000 2.500 34 Y HA 0.169 4.718 4.550 -0.001 0.000 0.246 34 Y C -0.281 175.735 175.900 0.192 0.000 1.146 34 Y CA -0.137 58.069 58.100 0.176 0.000 1.230 34 Y CB 0.898 39.461 38.460 0.172 0.000 1.214 34 Y HN -0.099 nan 8.280 nan 0.000 0.526 35 D N 1.189 121.736 120.400 0.244 0.000 2.705 35 D HA -0.179 4.460 4.640 -0.001 0.000 0.240 35 D C -0.758 175.672 176.300 0.217 0.000 1.137 35 D CA 0.784 54.892 54.000 0.180 0.000 0.677 35 D CB -1.316 39.561 40.800 0.130 0.000 1.049 35 D HN 0.326 nan 8.370 nan 0.000 0.427 36 L N -0.052 121.308 121.223 0.230 0.000 2.354 36 L HA 0.508 4.848 4.340 -0.001 0.000 0.264 36 L C 0.934 177.906 176.870 0.170 0.000 1.008 36 L CA -0.744 54.223 54.840 0.211 0.000 0.819 36 L CB 2.071 44.268 42.059 0.231 0.000 1.339 36 L HN 0.052 nan 8.230 nan 0.000 0.420 37 T N -2.662 111.982 114.554 0.150 0.000 2.909 37 T HA 0.158 4.507 4.350 -0.001 0.000 0.286 37 T C 0.801 175.607 174.700 0.175 0.000 1.002 37 T CA -0.431 61.759 62.100 0.149 0.000 1.074 37 T CB 1.040 69.980 68.868 0.119 0.000 0.984 37 T HN 0.548 nan 8.240 nan 0.000 0.495 38 Y N 2.737 123.078 120.300 0.069 0.000 2.151 38 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 38 Y C 2.409 178.346 175.900 0.063 0.000 1.166 38 Y CA 2.422 60.548 58.100 0.044 0.000 1.163 38 Y CB -1.230 37.231 38.460 0.002 0.000 0.974 38 Y HN 0.778 nan 8.280 nan 0.000 0.511 39 T N 0.014 114.547 114.554 -0.035 0.000 2.746 39 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 39 T C 2.062 176.691 174.700 -0.117 0.000 1.039 39 T CA 1.500 63.515 62.100 -0.142 0.000 1.142 39 T CB -1.128 67.750 68.868 0.017 0.000 0.866 39 T HN 0.610 nan 8.240 nan 0.000 0.444 40 G N 0.177 108.971 108.800 -0.011 0.000 2.440 40 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 40 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 40 G C 1.351 176.239 174.900 -0.021 0.000 1.154 40 G CA 0.912 46.020 45.100 0.014 0.000 0.767 40 G HN 0.528 nan 8.290 nan 0.000 0.552 41 Y N 1.474 121.680 120.300 -0.157 0.000 2.053 41 Y HA -0.206 4.344 4.550 -0.000 0.000 0.277 41 Y C 2.664 178.410 175.900 -0.256 0.000 1.159 41 Y CA 1.395 59.374 58.100 -0.201 0.000 1.125 41 Y CB -0.270 38.070 38.460 -0.201 0.000 0.969 41 Y HN 0.115 nan 8.280 nan 0.000 0.492 42 I N -0.495 119.825 120.570 -0.416 0.000 2.151 42 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 42 I C 2.493 178.417 176.117 -0.322 0.000 1.080 42 I CA 1.591 62.616 61.300 -0.459 0.000 1.339 42 I CB -1.642 36.091 38.000 -0.446 0.000 1.039 42 I HN 0.204 nan 8.210 nan 0.000 0.409 43 V N 1.026 120.807 119.914 -0.222 0.000 2.287 43 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 43 V C 2.649 178.642 176.094 -0.169 0.000 1.053 43 V CA 1.624 63.837 62.300 -0.145 0.000 1.027 43 V CB -0.551 31.223 31.823 -0.082 0.000 0.646 43 V HN 0.324 nan 8.190 nan 0.000 0.447 44 L N -1.129 119.966 121.223 -0.213 0.000 1.971 44 L HA -0.252 4.088 4.340 -0.001 0.000 0.215 44 L C 2.689 179.402 176.870 -0.262 0.000 1.072 44 L CA 1.689 56.394 54.840 -0.225 0.000 0.758 44 L CB -0.617 41.276 42.059 -0.277 0.000 0.889 44 L HN 0.284 nan 8.230 nan 0.000 0.433 45 M N -0.627 118.730 119.600 -0.405 0.000 2.192 45 M HA -0.236 4.243 4.480 -0.001 0.000 0.259 45 M C 2.368 178.543 176.300 -0.208 0.000 1.071 45 M CA 2.075 57.162 55.300 -0.355 0.000 1.082 45 M CB -1.514 30.782 32.600 -0.506 0.000 1.373 45 M HN 0.384 nan 8.290 nan 0.000 0.408 46 A N 0.563 123.274 122.820 -0.183 0.000 1.855 46 A HA -0.049 4.270 4.320 -0.001 0.000 0.213 46 A C 2.097 179.628 177.584 -0.089 0.000 1.195 46 A CA 0.814 52.784 52.037 -0.110 0.000 0.610 46 A CB -0.514 18.433 19.000 -0.088 0.000 0.837 46 A HN 0.343 nan 8.150 nan 0.000 0.444 47 I N 1.243 121.758 120.570 -0.092 0.000 2.181 47 I HA -0.325 3.844 4.170 -0.001 0.000 0.247 47 I C 2.366 178.446 176.117 -0.062 0.000 1.081 47 I CA 2.421 63.681 61.300 -0.066 0.000 1.340 47 I CB -1.583 36.381 38.000 -0.061 0.000 1.036 47 I HN 0.708 nan 8.210 nan 0.000 0.417 48 E N 0.325 120.476 120.200 -0.082 0.000 2.299 48 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 48 E C 1.688 178.255 176.600 -0.055 0.000 0.998 48 E CA 0.967 57.325 56.400 -0.070 0.000 0.851 48 E CB -0.599 29.045 29.700 -0.092 0.000 0.795 48 E HN 0.535 nan 8.360 nan 0.000 0.492 49 N N -0.073 118.592 118.700 -0.058 0.000 2.376 49 N HA -0.057 4.682 4.740 -0.001 0.000 0.177 49 N C 0.675 176.165 175.510 -0.032 0.000 1.024 49 N CA 0.918 53.942 53.050 -0.043 0.000 0.893 49 N CB 0.209 38.669 38.487 -0.044 0.000 0.980 49 N HN 0.132 nan 8.380 nan 0.000 0.439 50 D N 0.174 120.554 120.400 -0.034 0.000 2.652 50 D HA 0.055 4.695 4.640 -0.001 0.000 0.261 50 D C -0.244 176.042 176.300 -0.023 0.000 1.024 50 D CA 0.688 54.672 54.000 -0.026 0.000 0.958 50 D CB 0.264 41.047 40.800 -0.027 0.000 1.113 50 D HN -0.093 nan 8.370 nan 0.000 0.471 51 E N 0.708 120.892 120.200 -0.026 0.000 7.473 51 E HA -0.198 4.152 4.350 -0.001 0.000 0.374 51 E C -0.510 176.081 176.600 -0.015 0.000 0.644 51 E CA 0.451 56.839 56.400 -0.019 0.000 1.131 51 E CB -0.580 29.110 29.700 -0.016 0.000 0.938 51 E HN 0.440 nan 8.360 nan 0.000 0.266 52 K N -0.059 120.333 120.400 -0.013 0.000 3.261 52 K HA -0.170 4.149 4.320 -0.001 0.000 0.272 52 K C -0.185 176.407 176.600 -0.013 0.000 1.212 52 K CA 0.393 56.673 56.287 -0.011 0.000 0.808 52 K CB -1.082 31.413 32.500 -0.009 0.000 1.344 52 K HN 0.403 nan 8.250 nan 0.000 0.517 53 L N 2.105 123.319 121.223 -0.016 0.000 2.329 53 L HA 0.332 4.671 4.340 -0.001 0.000 0.279 53 L C 0.727 177.586 176.870 -0.019 0.000 1.014 53 L CA -1.104 53.725 54.840 -0.019 0.000 0.814 53 L CB 1.163 43.208 42.059 -0.024 0.000 1.257 53 L HN 0.224 nan 8.230 nan 0.000 0.424 54 N N 3.563 122.251 118.700 -0.019 0.000 2.329 54 N HA -0.066 4.673 4.740 -0.001 0.000 0.237 54 N C 0.800 176.296 175.510 -0.022 0.000 1.258 54 N CA 0.023 53.062 53.050 -0.019 0.000 0.866 54 N CB 1.037 39.511 38.487 -0.020 0.000 1.102 54 N HN 0.572 nan 8.380 nan 0.000 0.440 55 I N -0.538 120.020 120.570 -0.019 0.000 3.102 55 I HA -0.205 3.964 4.170 -0.001 0.000 0.278 55 I C 2.271 178.371 176.117 -0.029 0.000 1.316 55 I CA 0.946 62.234 61.300 -0.020 0.000 1.425 55 I CB -0.266 37.725 38.000 -0.014 0.000 1.073 55 I HN 0.613 nan 8.210 nan 0.000 0.503 56 K N 1.528 121.908 120.400 -0.032 0.000 2.056 56 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 56 K C 2.179 178.747 176.600 -0.053 0.000 1.035 56 K CA 0.791 57.052 56.287 -0.042 0.000 0.955 56 K CB 0.034 32.512 32.500 -0.037 0.000 0.769 56 K HN 0.020 nan 8.250 nan 0.000 0.447 57 K N 0.671 121.043 120.400 -0.046 0.000 2.280 57 K HA -0.143 4.176 4.320 -0.001 0.000 0.202 57 K C 2.041 178.610 176.600 -0.051 0.000 1.047 57 K CA 0.828 57.085 56.287 -0.050 0.000 0.942 57 K CB 0.065 32.542 32.500 -0.038 0.000 0.739 57 K HN 0.073 nan 8.250 nan 0.000 0.457 58 L N -0.293 120.904 121.223 -0.043 0.000 2.121 58 L HA 0.181 4.520 4.340 -0.001 0.000 0.200 58 L C 2.215 179.062 176.870 -0.039 0.000 1.077 58 L CA 1.828 56.646 54.840 -0.037 0.000 0.766 58 L CB -0.909 41.133 42.059 -0.030 0.000 0.931 58 L HN 0.182 nan 8.230 nan 0.000 0.452 59 G N -0.973 107.803 108.800 -0.040 0.000 2.475 59 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 59 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 59 G C 1.397 176.251 174.900 -0.077 0.000 1.125 59 G CA 1.120 46.197 45.100 -0.039 0.000 0.755 59 G HN 0.534 nan 8.290 nan 0.000 0.565 60 E N -0.547 119.580 120.200 -0.122 0.000 2.060 60 E HA 0.028 4.377 4.350 -0.001 0.000 0.189 60 E C 2.540 178.949 176.600 -0.319 0.000 0.974 60 E CA -0.082 56.174 56.400 -0.240 0.000 0.808 60 E CB -0.114 29.462 29.700 -0.206 0.000 0.768 60 E HN 0.230 nan 8.360 nan 0.000 0.453 61 R N 1.390 121.803 120.500 -0.145 0.000 2.193 61 R HA -0.093 4.246 4.340 -0.001 0.000 0.229 61 R C 1.786 178.168 176.300 0.136 0.000 1.110 61 R CA 1.210 57.287 56.100 -0.039 0.000 0.988 61 R CB 0.156 30.450 30.300 -0.009 0.000 0.871 61 R HN 0.166 nan 8.270 nan 0.000 0.458 62 V N -3.849 116.134 119.914 0.114 0.000 3.483 62 V HA 0.243 4.362 4.120 -0.001 0.000 0.301 62 V C 0.168 176.480 176.094 0.364 0.000 1.389 62 V CA -0.369 62.060 62.300 0.215 0.000 1.101 62 V CB -0.884 30.976 31.823 0.062 0.000 0.971 62 V HN 0.172 nan 8.190 nan 0.000 0.434 63 F N -0.055 119.885 119.950 -0.018 0.000 2.891 63 F HA -0.195 4.332 4.527 -0.001 0.000 0.272 63 F C 0.049 175.846 175.800 -0.005 0.000 1.004 63 F CA 0.379 58.374 58.000 -0.009 0.000 0.938 63 F CB -1.458 37.541 39.000 -0.002 0.000 0.939 63 F HN 0.221 nan 8.300 nan 0.000 0.833 64 L N 0.939 122.214 121.223 0.088 0.000 2.408 64 L HA 0.426 4.765 4.340 -0.001 0.000 0.268 64 L C -0.079 176.804 176.870 0.022 0.000 0.986 64 L CA -1.202 53.675 54.840 0.061 0.000 0.820 64 L CB 1.791 43.878 42.059 0.048 0.000 1.303 64 L HN 0.125 nan 8.230 nan 0.000 0.411 65 D N 0.774 121.189 120.400 0.025 0.000 2.345 65 D HA -0.042 4.597 4.640 -0.001 0.000 0.247 65 D C 0.952 177.256 176.300 0.007 0.000 1.108 65 D CA -0.222 53.785 54.000 0.010 0.000 0.894 65 D CB 1.872 42.682 40.800 0.015 0.000 1.203 65 D HN 0.467 nan 8.370 nan 0.000 0.430 66 S N 1.625 117.324 115.700 -0.002 0.000 2.444 66 S HA -0.161 4.309 4.470 -0.001 0.000 0.244 66 S C 1.826 176.428 174.600 0.004 0.000 1.025 66 S CA 1.766 59.965 58.200 -0.002 0.000 0.995 66 S CB -0.724 62.473 63.200 -0.006 0.000 0.781 66 S HN 0.701 nan 8.310 nan 0.000 0.496 67 G N 0.247 109.052 108.800 0.008 0.000 2.394 67 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 67 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 67 G C 1.630 176.540 174.900 0.016 0.000 1.176 67 G CA 1.406 46.513 45.100 0.012 0.000 0.786 67 G HN 0.693 nan 8.290 nan 0.000 0.533 68 T N -1.131 113.435 114.554 0.020 0.000 2.978 68 T HA 0.172 4.522 4.350 -0.001 0.000 0.262 68 T C 2.344 177.057 174.700 0.022 0.000 1.063 68 T CA 0.508 62.623 62.100 0.024 0.000 1.140 68 T CB -0.124 68.763 68.868 0.032 0.000 0.886 68 T HN 0.111 nan 8.240 nan 0.000 0.470 69 L N 1.120 122.353 121.223 0.017 0.000 2.056 69 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 69 L C 2.717 179.593 176.870 0.011 0.000 1.078 69 L CA 1.622 56.469 54.840 0.012 0.000 0.749 69 L CB -0.843 41.220 42.059 0.005 0.000 0.901 69 L HN 0.336 nan 8.230 nan 0.000 0.433 70 T N 0.462 115.021 114.554 0.009 0.000 2.607 70 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 70 T C -0.551 174.156 174.700 0.013 0.000 1.049 70 T CA 1.740 63.846 62.100 0.009 0.000 1.162 70 T CB -1.321 67.551 68.868 0.007 0.000 0.863 70 T HN 0.293 nan 8.240 nan 0.000 0.424 71 P HA 0.015 nan 4.420 nan 0.000 0.216 71 P C 1.662 178.975 177.300 0.023 0.000 1.150 71 P CA 0.689 63.800 63.100 0.019 0.000 0.837 71 P CB -0.129 31.583 31.700 0.020 0.000 0.786 72 L N -1.309 119.928 121.223 0.024 0.000 2.156 72 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 72 L C 2.155 179.043 176.870 0.030 0.000 1.095 72 L CA 1.173 56.031 54.840 0.030 0.000 0.770 72 L CB -0.542 41.533 42.059 0.027 0.000 0.914 72 L HN 0.001 nan 8.230 nan 0.000 0.439 73 L N -0.307 120.929 121.223 0.022 0.000 2.027 73 L HA -0.264 4.075 4.340 -0.001 0.000 0.206 73 L C 2.655 179.539 176.870 0.025 0.000 1.074 73 L CA 1.398 56.251 54.840 0.021 0.000 0.745 73 L CB -0.361 41.705 42.059 0.012 0.000 0.898 73 L HN 0.226 nan 8.230 nan 0.000 0.433 74 K N -0.095 120.317 120.400 0.020 0.000 2.044 74 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 74 K C 2.175 178.787 176.600 0.019 0.000 1.049 74 K CA 1.552 57.849 56.287 0.016 0.000 0.927 74 K CB -0.166 32.342 32.500 0.013 0.000 0.713 74 K HN 0.174 nan 8.250 nan 0.000 0.443 75 K N 1.266 121.682 120.400 0.026 0.000 1.991 75 K HA -0.145 4.174 4.320 -0.001 0.000 0.212 75 K C 2.115 178.738 176.600 0.039 0.000 1.049 75 K CA 1.350 57.655 56.287 0.030 0.000 0.932 75 K CB -0.222 32.302 32.500 0.041 0.000 0.717 75 K HN 0.092 nan 8.250 nan 0.000 0.441 76 L N 0.876 122.137 121.223 0.064 0.000 2.263 76 L HA -0.205 4.134 4.340 -0.001 0.000 0.216 76 L C 2.137 179.050 176.870 0.072 0.000 1.111 76 L CA 1.214 56.120 54.840 0.110 0.000 0.773 76 L CB -0.246 41.887 42.059 0.123 0.000 0.906 76 L HN 0.345 nan 8.230 nan 0.000 0.439 77 E N -0.247 119.974 120.200 0.034 0.000 2.086 77 E HA -0.212 4.138 4.350 -0.001 0.000 0.190 77 E C 2.054 178.641 176.600 -0.022 0.000 0.975 77 E CA 0.609 57.017 56.400 0.013 0.000 0.813 77 E CB 0.055 29.764 29.700 0.014 0.000 0.768 77 E HN 0.353 nan 8.360 nan 0.000 0.457 78 K N 1.576 121.961 120.400 -0.025 0.000 2.057 78 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 78 K C 1.859 178.402 176.600 -0.096 0.000 1.049 78 K CA 1.073 57.334 56.287 -0.043 0.000 0.931 78 K CB 0.171 32.655 32.500 -0.027 0.000 0.714 78 K HN -0.147 nan 8.250 nan 0.000 0.440 79 K N 0.854 121.178 120.400 -0.127 0.000 2.362 79 K HA -0.182 4.137 4.320 -0.001 0.000 0.202 79 K C 0.199 176.505 176.600 -0.490 0.000 1.045 79 K CA 1.313 57.413 56.287 -0.311 0.000 0.936 79 K CB -0.516 31.808 32.500 -0.293 0.000 0.747 79 K HN 0.373 nan 8.250 nan 0.000 0.467 80 D N -1.721 118.532 120.400 -0.244 0.000 2.716 80 D HA -0.199 4.440 4.640 -0.001 0.000 0.239 80 D C -0.317 175.930 176.300 -0.087 0.000 1.125 80 D CA 0.463 54.375 54.000 -0.147 0.000 0.681 80 D CB -1.203 39.519 40.800 -0.130 0.000 1.070 80 D HN 0.224 nan 8.370 nan 0.000 0.432 81 Y N -1.590 118.727 120.300 0.027 0.000 2.535 81 Y HA 0.416 4.966 4.550 -0.001 0.000 0.264 81 Y C 1.003 176.908 175.900 0.009 0.000 1.087 81 Y CA 0.160 58.275 58.100 0.024 0.000 1.285 81 Y CB 0.840 39.317 38.460 0.028 0.000 1.200 81 Y HN 0.045 nan 8.280 nan 0.000 0.514 82 V N -0.306 119.704 119.914 0.159 0.000 3.087 82 V HA 0.716 4.835 4.120 -0.001 0.000 0.306 82 V C -0.707 175.418 176.094 0.051 0.000 1.187 82 V CA -1.087 61.263 62.300 0.084 0.000 0.999 82 V CB 2.507 34.371 31.823 0.068 0.000 1.049 82 V HN -0.275 nan 8.190 nan 0.000 0.431 100 E N 0.627 120.861 120.200 0.057 0.000 2.150 100 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 100 E C 2.163 178.804 176.600 0.068 0.000 0.985 100 E CA 1.945 58.375 56.400 0.050 0.000 0.814 100 E CB -0.249 29.474 29.700 0.038 0.000 0.752 100 E HN 0.862 nan 8.360 nan 0.000 0.466 101 Q N -0.185 119.672 119.800 0.094 0.000 2.172 101 Q HA 0.024 4.363 4.340 -0.001 0.000 0.200 101 Q C 2.211 178.314 176.000 0.172 0.000 0.964 101 Q CA 1.359 57.240 55.803 0.129 0.000 0.855 101 Q CB -0.618 28.204 28.738 0.141 0.000 0.918 101 Q HN 0.157 nan 8.270 nan 0.000 0.444 102 G N 2.350 111.270 108.800 0.201 0.000 2.480 102 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 102 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 102 G C 1.366 176.283 174.900 0.028 0.000 1.200 102 G CA 0.926 46.119 45.100 0.155 0.000 0.782 102 G HN 0.294 nan 8.290 nan 0.000 0.554 103 K N 0.844 121.263 120.400 0.032 0.000 2.442 103 K HA 0.062 4.381 4.320 -0.001 0.000 0.199 103 K C 2.705 179.312 176.600 0.012 0.000 1.044 103 K CA 0.628 56.919 56.287 0.006 0.000 0.941 103 K CB -0.105 32.402 32.500 0.012 0.000 0.759 103 K HN 0.317 nan 8.250 nan 0.000 0.472 104 A N 1.812 124.655 122.820 0.038 0.000 1.897 104 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 104 A C 1.972 179.583 177.584 0.045 0.000 1.181 104 A CA 0.933 52.999 52.037 0.048 0.000 0.620 104 A CB -0.448 18.597 19.000 0.074 0.000 0.821 104 A HN 0.421 nan 8.150 nan 0.000 0.443 105 I N -3.049 117.543 120.570 0.037 0.000 3.810 105 I HA 0.169 4.338 4.170 -0.001 0.000 0.322 105 I C 1.595 177.676 176.117 -0.059 0.000 1.288 105 I CA 0.560 61.873 61.300 0.022 0.000 1.143 105 I CB -0.168 37.862 38.000 0.050 0.000 1.012 105 I HN 0.203 nan 8.210 nan 0.000 0.423 106 K N 1.578 121.946 120.400 -0.053 0.000 2.103 106 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 106 K C 2.141 178.719 176.600 -0.036 0.000 1.048 106 K CA 1.773 58.021 56.287 -0.066 0.000 0.930 106 K CB 0.020 32.492 32.500 -0.048 0.000 0.716 106 K HN 0.416 nan 8.250 nan 0.000 0.444 107 S N 0.609 116.303 115.700 -0.010 0.000 2.335 107 S HA 0.006 4.475 4.470 -0.001 0.000 0.217 107 S C -1.055 173.553 174.600 0.013 0.000 1.032 107 S CA 0.906 59.109 58.200 0.006 0.000 0.985 107 S CB -0.705 62.504 63.200 0.016 0.000 0.896 107 S HN 0.322 nan 8.310 nan 0.000 0.445 108 P HA -0.049 nan 4.420 nan 0.000 0.218 108 P C 1.545 178.841 177.300 -0.008 0.000 1.149 108 P CA 0.911 64.041 63.100 0.050 0.000 0.817 108 P CB -0.171 31.621 31.700 0.154 0.000 0.785 109 L N -0.405 120.773 121.223 -0.075 0.000 2.027 109 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 109 L C 2.834 179.792 176.870 0.147 0.000 1.074 109 L CA 1.550 56.366 54.840 -0.041 0.000 0.745 109 L CB -1.246 40.767 42.059 -0.077 0.000 0.898 109 L HN -0.053 nan 8.230 nan 0.000 0.433 110 A N -0.432 122.439 122.820 0.086 0.000 1.908 110 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 110 A C 2.195 179.840 177.584 0.101 0.000 1.181 110 A CA 1.597 53.703 52.037 0.115 0.000 0.627 110 A CB -0.491 18.539 19.000 0.050 0.000 0.818 110 A HN 0.321 nan 8.150 nan 0.000 0.445 111 E N 0.171 120.393 120.200 0.036 0.000 2.171 111 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 111 E C 1.818 178.369 176.600 -0.082 0.000 0.997 111 E CA 1.062 57.454 56.400 -0.013 0.000 0.810 111 E CB -0.387 29.297 29.700 -0.026 0.000 0.738 111 E HN 0.737 nan 8.360 nan 0.000 0.467 112 I N 0.276 120.790 120.570 -0.093 0.000 2.361 112 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 112 I C 2.141 178.114 176.117 -0.240 0.000 1.133 112 I CA 0.812 61.955 61.300 -0.263 0.000 1.413 112 I CB -0.203 37.662 38.000 -0.225 0.000 1.073 112 I HN -0.044 nan 8.210 nan 0.000 0.424 113 S N 0.196 115.929 115.700 0.055 0.000 2.453 113 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 113 S C 2.023 176.709 174.600 0.143 0.000 1.005 113 S CA 0.757 59.076 58.200 0.198 0.000 0.949 113 S CB 0.019 63.497 63.200 0.464 0.000 0.774 113 S HN 0.243 nan 8.310 nan 0.000 0.510 114 V N 1.965 121.908 119.914 0.049 0.000 2.407 114 V HA -0.068 4.051 4.120 -0.001 0.000 0.245 114 V C 2.328 178.394 176.094 -0.048 0.000 1.041 114 V CA 1.129 63.460 62.300 0.052 0.000 1.040 114 V CB -0.404 31.431 31.823 0.021 0.000 0.671 114 V HN 0.314 nan 8.190 nan 0.000 0.455 115 K N 0.457 120.730 120.400 -0.213 0.000 2.002 115 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 115 K C 2.205 178.652 176.600 -0.254 0.000 1.048 115 K CA 1.220 57.326 56.287 -0.301 0.000 0.930 115 K CB -1.022 31.069 32.500 -0.681 0.000 0.714 115 K HN 0.382 nan 8.250 nan 0.000 0.438 116 V N 1.084 120.763 119.914 -0.391 0.000 2.282 116 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 116 V C 2.199 178.072 176.094 -0.367 0.000 1.057 116 V CA 1.821 63.843 62.300 -0.464 0.000 1.032 116 V CB -0.599 30.600 31.823 -1.041 0.000 0.645 116 V HN 0.081 nan 8.190 nan 0.000 0.447 117 F N 0.316 120.306 119.950 0.067 0.000 2.615 117 F HA 0.057 4.584 4.527 -0.001 0.000 0.297 117 F C 2.118 178.001 175.800 0.137 0.000 1.124 117 F CA 0.547 58.665 58.000 0.197 0.000 1.451 117 F CB -0.691 38.381 39.000 0.121 0.000 1.103 117 F HN 0.197 nan 8.300 nan 0.000 0.569 118 N N 0.308 119.093 118.700 0.140 0.000 2.216 118 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 118 N C 1.751 177.266 175.510 0.008 0.000 1.017 118 N CA 0.873 53.966 53.050 0.072 0.000 0.861 118 N CB -0.484 38.013 38.487 0.016 0.000 0.986 118 N HN 0.355 nan 8.380 nan 0.000 0.428 119 E N -0.828 119.312 120.200 -0.100 0.000 2.455 119 E HA -0.117 4.232 4.350 -0.001 0.000 0.202 119 E C -0.047 176.312 176.600 -0.401 0.000 1.045 119 E CA 0.698 56.931 56.400 -0.277 0.000 0.872 119 E CB -0.024 29.418 29.700 -0.430 0.000 0.792 119 E HN 0.289 nan 8.360 nan 0.000 0.542 120 F N 0.372 120.323 119.950 0.002 0.000 2.683 120 F HA 0.253 4.779 4.527 -0.002 0.000 0.306 120 F C 0.015 175.833 175.800 0.030 0.000 1.102 120 F CA -0.500 57.511 58.000 0.018 0.000 1.244 120 F CB 0.386 39.420 39.000 0.057 0.000 1.029 120 F HN -0.144 nan 8.300 nan 0.000 0.545 121 N N 1.853 120.645 118.700 0.155 0.000 2.688 121 N HA -0.225 4.514 4.740 -0.001 0.000 0.258 121 N C -0.568 175.010 175.510 0.113 0.000 1.016 121 N CA 0.619 53.730 53.050 0.102 0.000 0.747 121 N CB -1.378 37.150 38.487 0.068 0.000 0.895 121 N HN 0.328 nan 8.380 nan 0.000 0.543 122 I N 0.886 121.539 120.570 0.139 0.000 2.328 122 I HA 0.090 4.260 4.170 -0.001 0.000 0.287 122 I C 1.128 177.283 176.117 0.064 0.000 1.012 122 I CA -0.476 60.885 61.300 0.102 0.000 1.195 122 I CB 1.163 39.245 38.000 0.135 0.000 1.350 122 I HN 0.229 nan 8.210 nan 0.000 0.464 123 S N 4.003 119.723 115.700 0.034 0.000 2.617 123 S HA 0.155 4.625 4.470 -0.001 0.000 0.259 123 S C 0.816 175.421 174.600 0.008 0.000 1.301 123 S CA -0.449 57.764 58.200 0.021 0.000 0.984 123 S CB 0.827 64.034 63.200 0.011 0.000 0.954 123 S HN 0.649 nan 8.310 nan 0.000 0.572 124 E N -0.129 120.073 120.200 0.004 0.000 2.478 124 E HA -0.070 4.279 4.350 -0.001 0.000 0.198 124 E C 2.077 178.668 176.600 -0.016 0.000 1.046 124 E CA 0.188 56.584 56.400 -0.008 0.000 0.870 124 E CB -0.049 29.650 29.700 -0.002 0.000 0.818 124 E HN 0.643 nan 8.360 nan 0.000 0.527 125 R N 1.207 121.700 120.500 -0.012 0.000 2.066 125 R HA -0.109 4.231 4.340 -0.001 0.000 0.224 125 R C 2.017 178.303 176.300 -0.024 0.000 1.122 125 R CA 1.172 57.263 56.100 -0.015 0.000 0.974 125 R CB 0.078 30.372 30.300 -0.009 0.000 0.871 125 R HN -0.065 nan 8.270 nan 0.000 0.435 126 E N 1.066 121.252 120.200 -0.023 0.000 2.072 126 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 126 E C 1.741 178.305 176.600 -0.060 0.000 0.985 126 E CA 1.701 58.080 56.400 -0.035 0.000 0.801 126 E CB -0.247 29.440 29.700 -0.022 0.000 0.750 126 E HN 0.432 nan 8.360 nan 0.000 0.452 127 A N 0.034 122.813 122.820 -0.068 0.000 1.883 127 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 127 A C 2.494 180.020 177.584 -0.097 0.000 1.186 127 A CA 2.127 54.095 52.037 -0.116 0.000 0.624 127 A CB -0.978 17.951 19.000 -0.117 0.000 0.822 127 A HN 0.304 nan 8.150 nan 0.000 0.444 128 S N 0.001 115.663 115.700 -0.062 0.000 2.353 128 S HA -0.182 4.287 4.470 -0.001 0.000 0.222 128 S C 1.718 176.291 174.600 -0.044 0.000 1.035 128 S CA 1.460 59.633 58.200 -0.046 0.000 1.025 128 S CB -0.512 62.670 63.200 -0.030 0.000 0.902 128 S HN 0.611 nan 8.310 nan 0.000 0.440 129 D N 1.043 121.417 120.400 -0.043 0.000 2.123 129 D HA -0.077 4.562 4.640 -0.001 0.000 0.196 129 D C 1.868 178.137 176.300 -0.051 0.000 0.992 129 D CA 1.019 54.995 54.000 -0.040 0.000 0.833 129 D CB -0.247 40.529 40.800 -0.039 0.000 0.954 129 D HN 0.387 nan 8.370 nan 0.000 0.455 130 I N 0.732 121.256 120.570 -0.076 0.000 2.286 130 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 130 I C 2.472 178.545 176.117 -0.074 0.000 1.104 130 I CA 0.524 61.767 61.300 -0.095 0.000 1.397 130 I CB -0.112 37.805 38.000 -0.139 0.000 1.072 130 I HN -0.073 nan 8.210 nan 0.000 0.417 131 I N 0.823 121.348 120.570 -0.074 0.000 2.264 131 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 131 I C 2.176 178.284 176.117 -0.014 0.000 1.111 131 I CA 1.685 62.955 61.300 -0.050 0.000 1.382 131 I CB -0.489 37.478 38.000 -0.054 0.000 1.060 131 I HN 0.327 nan 8.210 nan 0.000 0.418 132 N N 0.409 119.101 118.700 -0.012 0.000 2.207 132 N HA -0.114 4.625 4.740 -0.001 0.000 0.182 132 N C 1.565 177.091 175.510 0.028 0.000 1.020 132 N CA 0.917 53.972 53.050 0.008 0.000 0.858 132 N CB -0.023 38.465 38.487 0.002 0.000 0.991 132 N HN 0.418 nan 8.380 nan 0.000 0.427 133 N N 0.837 119.546 118.700 0.015 0.000 2.084 133 N HA -0.080 4.659 4.740 -0.001 0.000 0.190 133 N C 1.700 177.267 175.510 0.095 0.000 1.030 133 N CA 0.706 53.778 53.050 0.037 0.000 0.849 133 N CB 0.035 38.514 38.487 -0.013 0.000 1.012 133 N HN 0.153 nan 8.380 nan 0.000 0.423 134 L N 0.735 121.999 121.223 0.069 0.000 2.093 134 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 134 L C 2.602 179.580 176.870 0.181 0.000 1.085 134 L CA 0.824 55.746 54.840 0.137 0.000 0.755 134 L CB -0.371 41.731 42.059 0.072 0.000 0.904 134 L HN 0.204 nan 8.230 nan 0.000 0.435 135 R N 0.569 121.132 120.500 0.105 0.000 2.092 135 R HA -0.179 4.161 4.340 -0.001 0.000 0.231 135 R C 2.175 178.534 176.300 0.098 0.000 1.119 135 R CA 1.612 57.764 56.100 0.087 0.000 0.970 135 R CB -0.202 30.127 30.300 0.049 0.000 0.864 135 R HN 0.420 nan 8.270 nan 0.000 0.440 136 N N -0.117 118.648 118.700 0.109 0.000 2.080 136 N HA -0.210 4.530 4.740 -0.001 0.000 0.189 136 N C 1.802 177.389 175.510 0.127 0.000 1.036 136 N CA 1.315 54.423 53.050 0.097 0.000 0.846 136 N CB -0.238 38.303 38.487 0.090 0.000 1.015 136 N HN 0.153 nan 8.380 nan 0.000 0.423 137 F N 2.308 122.280 119.950 0.036 0.000 2.048 137 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 137 F C 2.188 177.995 175.800 0.012 0.000 1.109 137 F CA 1.582 59.606 58.000 0.040 0.000 1.214 137 F CB -0.751 38.302 39.000 0.088 0.000 0.963 137 F HN -0.135 nan 8.300 nan 0.000 0.491 138 V N 0.826 120.790 119.914 0.082 0.000 3.444 138 V HA -0.081 4.038 4.120 -0.001 0.000 0.271 138 V C 1.208 177.283 176.094 -0.033 0.000 1.188 138 V CA 0.806 63.086 62.300 -0.034 0.000 1.168 138 V CB -1.355 30.527 31.823 0.098 0.000 0.810 138 V HN 0.545 nan 8.190 nan 0.000 0.500 139 S N 0.000 115.692 115.700 -0.014 0.000 2.498 139 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 139 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 139 S CB 0.000 63.209 63.200 0.015 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517