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 1bpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.692 177.584 0.180 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 L N 0.519 121.924 121.223 0.304 0.000 2.079 2 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 2 L C 2.047 179.087 176.870 0.283 0.000 1.081 2 L CA 2.952 58.024 54.840 0.386 0.000 0.752 2 L CB -0.314 41.990 42.059 0.408 0.000 0.896 2 L HN 0.875 nan 8.230 nan 0.000 0.433 3 W N 0.161 121.538 121.300 0.129 0.000 2.342 3 W HA -0.270 4.390 4.660 0.000 0.000 0.297 3 W C 1.942 178.517 176.519 0.094 0.000 1.213 3 W CA 1.826 59.226 57.345 0.091 0.000 1.251 3 W CB -0.175 29.320 29.460 0.058 0.000 1.136 3 W HN 0.316 nan 8.180 nan 0.000 0.526 4 Q N -0.540 119.226 119.800 -0.056 0.000 2.096 4 Q HA -0.118 4.222 4.340 -0.000 0.000 0.197 4 Q C 2.089 178.028 176.000 -0.102 0.000 0.964 4 Q CA 1.581 57.316 55.803 -0.115 0.000 0.838 4 Q CB -1.178 27.413 28.738 -0.245 0.000 0.906 4 Q HN 0.164 nan 8.270 nan 0.000 0.444 5 F N 1.919 121.798 119.950 -0.118 0.000 2.161 5 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 5 F C 1.825 177.515 175.800 -0.184 0.000 1.089 5 F CA 1.323 59.251 58.000 -0.120 0.000 1.282 5 F CB -0.591 38.421 39.000 0.021 0.000 1.010 5 F HN 0.221 nan 8.300 nan 0.000 0.485 6 N N 0.343 118.933 118.700 -0.184 0.000 2.069 6 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 6 N C 2.138 177.468 175.510 -0.300 0.000 1.031 6 N CA 1.635 54.508 53.050 -0.295 0.000 0.852 6 N CB -0.650 37.672 38.487 -0.274 0.000 1.018 6 N HN 0.407 nan 8.380 nan 0.000 0.423 7 G N 1.030 109.627 108.800 -0.339 0.000 2.408 7 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 7 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 7 G C 1.702 176.561 174.900 -0.068 0.000 1.150 7 G CA 0.355 45.339 45.100 -0.194 0.000 0.776 7 G HN 0.264 nan 8.290 nan 0.000 0.542 8 M N -0.053 119.443 119.600 -0.173 0.000 2.080 8 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 8 M C 2.571 178.781 176.300 -0.150 0.000 1.068 8 M CA 1.363 56.556 55.300 -0.178 0.000 1.109 8 M CB -0.343 32.110 32.600 -0.245 0.000 1.342 8 M HN 0.222 nan 8.290 nan 0.000 0.405 9 I N -0.146 120.278 120.570 -0.242 0.000 2.202 9 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 9 I C 2.217 178.257 176.117 -0.129 0.000 1.091 9 I CA 1.362 62.506 61.300 -0.260 0.000 1.368 9 I CB -0.445 37.307 38.000 -0.413 0.000 1.058 9 I HN 0.244 nan 8.210 nan 0.000 0.410 10 K N 0.035 120.374 120.400 -0.101 0.000 2.152 10 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 10 K C 2.297 178.883 176.600 -0.024 0.000 1.048 10 K CA 1.585 57.843 56.287 -0.048 0.000 0.933 10 K CB -0.531 31.936 32.500 -0.054 0.000 0.721 10 K HN 0.434 nan 8.250 nan 0.000 0.447 11 c N 1.592 120.183 118.600 -0.016 0.000 2.401 11 c HA -0.126 4.444 4.570 -0.000 0.000 0.276 11 c C 2.151 176.240 174.090 -0.001 0.000 1.233 11 c CA 1.099 57.436 56.329 0.014 0.000 1.753 11 c CB -0.396 42.148 42.510 0.057 0.000 2.029 11 c HN 0.338 nan 8.230 nan 0.000 0.478 12 K N 0.130 120.516 120.400 -0.025 0.000 2.284 12 K HA 0.296 4.616 4.320 -0.000 0.000 0.198 12 K C 0.581 177.178 176.600 -0.007 0.000 1.048 12 K CA 0.832 57.106 56.287 -0.022 0.000 0.987 12 K CB 0.012 32.484 32.500 -0.046 0.000 0.800 12 K HN 0.520 nan 8.250 nan 0.000 0.486 13 I N 2.357 122.925 120.570 -0.004 0.000 2.750 13 I HA 0.152 4.322 4.170 -0.000 0.000 0.279 13 I C -2.065 174.060 176.117 0.014 0.000 1.206 13 I CA -1.733 59.581 61.300 0.023 0.000 1.101 13 I CB 1.716 39.759 38.000 0.073 0.000 1.431 13 I HN -0.221 nan 8.210 nan 0.000 0.551 14 P HA -0.136 nan 4.420 nan 0.000 0.223 14 P C 1.306 178.605 177.300 -0.002 0.000 1.144 14 P CA 1.085 64.185 63.100 0.001 0.000 0.783 14 P CB 0.167 31.868 31.700 0.002 0.000 0.771 15 S N -3.178 112.519 115.700 -0.005 0.000 2.575 15 S HA 0.123 4.593 4.470 -0.000 0.000 0.215 15 S C 0.983 175.566 174.600 -0.028 0.000 0.966 15 S CA -0.294 57.895 58.200 -0.018 0.000 0.911 15 S CB -0.484 62.700 63.200 -0.026 0.000 0.780 15 S HN 0.010 nan 8.310 nan 0.000 0.514 16 S N 1.541 117.236 115.700 -0.008 0.000 2.578 16 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 16 S C -0.602 173.999 174.600 0.001 0.000 1.195 16 S CA -0.531 57.666 58.200 -0.005 0.000 1.050 16 S CB 0.712 63.977 63.200 0.109 0.000 1.012 16 S HN 0.218 nan 8.310 nan 0.000 0.511 17 E N 4.209 124.400 120.200 -0.015 0.000 2.042 17 E HA 0.251 4.601 4.350 -0.000 0.000 0.260 17 E C -1.912 174.710 176.600 0.036 0.000 0.975 17 E CA -2.185 54.216 56.400 0.001 0.000 0.799 17 E CB 1.234 30.930 29.700 -0.006 0.000 1.131 17 E HN 0.436 nan 8.360 nan 0.000 0.423 18 P HA -0.157 nan 4.420 nan 0.000 0.216 18 P C 1.397 178.794 177.300 0.163 0.000 1.150 18 P CA 0.550 63.773 63.100 0.205 0.000 0.843 18 P CB 0.402 32.111 31.700 0.016 0.000 0.787 19 L N -1.480 119.785 121.223 0.071 0.000 2.376 19 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 19 L C 1.703 178.619 176.870 0.077 0.000 1.133 19 L CA 1.533 56.420 54.840 0.080 0.000 0.816 19 L CB -0.961 41.139 42.059 0.068 0.000 0.933 19 L HN 0.036 nan 8.230 nan 0.000 0.449 20 L N -0.993 120.260 121.223 0.049 0.000 2.185 20 L HA -0.004 4.336 4.340 -0.000 0.000 0.198 20 L C 2.238 179.106 176.870 -0.003 0.000 1.079 20 L CA 1.085 55.939 54.840 0.024 0.000 0.780 20 L CB -1.420 40.639 42.059 0.000 0.000 0.955 20 L HN 0.145 nan 8.230 nan 0.000 0.462 21 D N 0.008 120.356 120.400 -0.086 0.000 2.104 21 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 21 D C 1.747 177.852 176.300 -0.325 0.000 0.994 21 D CA 1.652 55.474 54.000 -0.297 0.000 0.830 21 D CB -0.067 40.358 40.800 -0.626 0.000 0.959 21 D HN 0.267 nan 8.370 nan 0.000 0.452 22 F N -0.164 119.794 119.950 0.014 0.000 2.639 22 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 22 F C 0.837 176.644 175.800 0.012 0.000 1.097 22 F CA -0.633 57.322 58.000 -0.074 0.000 1.294 22 F CB 0.012 38.880 39.000 -0.221 0.000 1.027 22 F HN -0.269 nan 8.300 nan 0.000 0.550 23 N N 1.185 119.990 118.700 0.175 0.000 2.509 23 N HA 0.106 4.846 4.740 -0.000 0.000 0.287 23 N C 0.016 175.614 175.510 0.147 0.000 1.121 23 N CA 0.069 53.216 53.050 0.162 0.000 0.977 23 N CB 0.506 39.070 38.487 0.128 0.000 1.167 23 N HN 0.075 nan 8.380 nan 0.000 0.476 24 N N 1.660 120.444 118.700 0.140 0.000 2.708 24 N HA -0.279 4.460 4.740 -0.000 0.000 0.255 24 N C -1.919 173.662 175.510 0.119 0.000 1.046 24 N CA 0.693 53.805 53.050 0.104 0.000 0.715 24 N CB -1.711 36.816 38.487 0.066 0.000 0.895 24 N HN 0.532 nan 8.380 nan 0.000 0.545 25 Y N 0.321 120.622 120.300 0.001 0.000 2.391 25 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 25 Y C 1.000 176.875 175.900 -0.041 0.000 0.965 25 Y CA 0.688 58.761 58.100 -0.044 0.000 1.067 25 Y CB 1.277 39.678 38.460 -0.100 0.000 1.199 25 Y HN 0.550 nan 8.280 nan 0.000 0.450 26 G N 2.689 111.320 108.800 -0.282 0.000 2.633 26 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 26 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 26 G C 0.679 175.535 174.900 -0.073 0.000 1.310 26 G CA -0.125 44.856 45.100 -0.198 0.000 0.914 26 G HN 0.967 nan 8.290 nan 0.000 0.569 27 c N -0.992 117.583 118.600 -0.042 0.000 2.539 27 c HA 0.341 4.911 4.570 -0.000 0.000 0.268 27 c C 1.933 175.847 174.090 -0.294 0.000 1.395 27 c CA 1.488 57.722 56.329 -0.158 0.000 1.757 27 c CB -1.370 41.037 42.510 -0.172 0.000 1.851 27 c HN 0.499 nan 8.230 nan 0.000 0.545 28 Y N -2.016 118.319 120.300 0.058 0.000 2.572 28 Y HA 0.217 4.767 4.550 -0.000 0.000 0.274 28 Y C 1.547 177.529 175.900 0.137 0.000 1.135 28 Y CA -0.318 57.837 58.100 0.091 0.000 1.230 28 Y CB -0.268 38.244 38.460 0.088 0.000 1.293 28 Y HN 0.029 nan 8.280 nan 0.000 0.501 29 c N 2.869 121.647 118.600 0.297 0.000 2.573 29 c HA 0.593 5.163 4.570 -0.000 0.000 0.369 29 c C 1.058 175.282 174.090 0.223 0.000 1.205 29 c CA 0.397 56.883 56.329 0.262 0.000 1.535 29 c CB -1.839 40.802 42.510 0.219 0.000 2.159 29 c HN 0.686 nan 8.230 nan 0.000 0.558 30 G N 2.858 111.804 108.800 0.242 0.000 2.347 30 G HA2 0.188 4.148 3.960 -0.000 0.000 0.477 30 G HA3 0.188 4.148 3.960 -0.000 0.000 0.477 30 G C -1.214 173.800 174.900 0.189 0.000 1.349 30 G CA -1.219 43.997 45.100 0.193 0.000 1.000 30 G HN 0.423 nan 8.290 nan 0.000 0.605 31 L N 1.839 123.144 121.223 0.136 0.000 2.513 31 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 31 L C 1.533 178.451 176.870 0.081 0.000 1.187 31 L CA 2.534 57.435 54.840 0.101 0.000 0.895 31 L CB 0.123 42.184 42.059 0.003 0.000 1.147 31 L HN 2.455 nan 8.230 nan 0.000 0.483 32 G N 2.204 111.068 108.800 0.106 0.000 2.725 32 G HA2 0.388 4.348 3.960 -0.000 0.000 0.220 32 G HA3 0.388 4.348 3.960 -0.000 0.000 0.220 32 G C -0.219 174.697 174.900 0.025 0.000 1.357 32 G CA -0.395 44.739 45.100 0.057 0.000 0.866 32 G HN 1.435 nan 8.290 nan 0.000 0.548 33 G N -1.972 106.763 108.800 -0.109 0.000 2.378 33 G HA2 0.748 4.708 3.960 -0.000 0.000 0.302 33 G HA3 0.748 4.708 3.960 -0.000 0.000 0.302 33 G C -0.555 174.041 174.900 -0.507 0.000 1.669 33 G CA 0.928 45.745 45.100 -0.472 0.000 0.920 33 G HN 2.747 nan 8.290 nan 0.000 0.697 34 S N -0.063 115.201 115.700 -0.726 0.000 2.588 34 S HA 1.029 5.499 4.470 -0.000 0.000 0.269 34 S C 0.515 174.984 174.600 -0.218 0.000 1.157 34 S CA 0.324 58.349 58.200 -0.291 0.000 0.824 34 S CB 1.487 64.603 63.200 -0.139 0.000 1.126 34 S HN 2.965 nan 8.310 nan 0.000 0.464 35 G N 0.765 109.585 108.800 0.034 0.000 2.584 35 G HA2 0.025 3.985 3.960 -0.000 0.000 0.229 35 G HA3 0.025 3.985 3.960 -0.000 0.000 0.229 35 G C -0.436 174.585 174.900 0.202 0.000 1.320 35 G CA -0.275 44.867 45.100 0.070 0.000 0.891 35 G HN 1.536 nan 8.290 nan 0.000 0.573 36 T N 3.381 118.022 114.554 0.146 0.000 2.795 36 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 36 T C -2.238 172.569 174.700 0.178 0.000 0.980 36 T CA -0.497 61.688 62.100 0.143 0.000 1.012 36 T CB 1.680 70.587 68.868 0.064 0.000 0.936 36 T HN 0.513 nan 8.240 nan 0.000 0.457 37 P HA -0.018 nan 4.420 nan 0.000 0.264 37 P C 1.184 178.499 177.300 0.025 0.000 1.183 37 P CA -0.151 63.023 63.100 0.123 0.000 0.763 37 P CB 0.447 32.144 31.700 -0.005 0.000 0.807 38 V N -0.343 119.535 119.914 -0.060 0.000 2.788 38 V HA 0.030 4.149 4.120 -0.000 0.000 0.251 38 V C 0.527 176.543 176.094 -0.131 0.000 1.068 38 V CA 1.633 63.813 62.300 -0.200 0.000 1.090 38 V CB -0.930 30.556 31.823 -0.562 0.000 0.710 38 V HN 0.599 nan 8.190 nan 0.000 0.467 39 D N -2.427 117.938 120.400 -0.058 0.000 2.946 39 D HA 0.203 4.842 4.640 -0.000 0.000 0.337 39 D C 0.215 176.547 176.300 0.053 0.000 1.332 39 D CA -0.154 53.874 54.000 0.048 0.000 0.935 39 D CB 0.100 40.991 40.800 0.152 0.000 1.440 39 D HN -0.127 nan 8.370 nan 0.000 0.540 40 D N -0.428 120.010 120.400 0.064 0.000 2.144 40 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 40 D C 1.884 178.211 176.300 0.046 0.000 0.978 40 D CA 0.602 54.631 54.000 0.048 0.000 0.833 40 D CB 0.031 40.860 40.800 0.048 0.000 0.961 40 D HN 0.289 nan 8.370 nan 0.000 0.470 41 L N 0.655 121.900 121.223 0.037 0.000 2.046 41 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 41 L C 1.957 178.816 176.870 -0.019 0.000 1.077 41 L CA 1.451 56.259 54.840 -0.053 0.000 0.747 41 L CB -0.063 41.839 42.059 -0.262 0.000 0.896 41 L HN -0.078 nan 8.230 nan 0.000 0.432 42 D N -0.350 120.103 120.400 0.088 0.000 2.144 42 D HA -0.231 4.409 4.640 -0.000 0.000 0.200 42 D C 2.255 178.591 176.300 0.060 0.000 0.978 42 D CA 0.965 55.049 54.000 0.140 0.000 0.833 42 D CB 0.103 40.990 40.800 0.145 0.000 0.961 42 D HN 0.125 nan 8.370 nan 0.000 0.470 43 R N -0.611 119.896 120.500 0.011 0.000 2.092 43 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 43 R C 2.285 178.577 176.300 -0.013 0.000 1.119 43 R CA 1.335 57.404 56.100 -0.051 0.000 0.970 43 R CB -0.448 29.835 30.300 -0.028 0.000 0.864 43 R HN 0.214 nan 8.270 nan 0.000 0.440 44 c N -0.459 118.184 118.600 0.071 0.000 2.413 44 c HA -0.149 4.421 4.570 -0.000 0.000 0.276 44 c C 2.840 177.060 174.090 0.217 0.000 1.248 44 c CA 0.600 57.025 56.329 0.159 0.000 1.742 44 c CB -0.991 41.721 42.510 0.335 0.000 2.017 44 c HN 0.686 nan 8.230 nan 0.000 0.481 45 c N -0.212 118.532 118.600 0.240 0.000 2.440 45 c HA -0.149 4.421 4.570 -0.000 0.000 0.278 45 c C 2.770 176.956 174.090 0.159 0.000 1.295 45 c CA 1.247 57.744 56.329 0.281 0.000 1.738 45 c CB -1.580 41.105 42.510 0.292 0.000 1.987 45 c HN 0.704 nan 8.230 nan 0.000 0.492 46 Q N 0.736 120.486 119.800 -0.083 0.000 2.061 46 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 46 Q C 2.060 177.976 176.000 -0.139 0.000 0.984 46 Q CA 2.418 57.996 55.803 -0.375 0.000 0.846 46 Q CB -0.250 28.003 28.738 -0.808 0.000 0.902 46 Q HN 0.632 nan 8.270 nan 0.000 0.421 47 T N 0.435 114.942 114.554 -0.077 0.000 2.684 47 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 47 T C 1.585 176.275 174.700 -0.018 0.000 1.036 47 T CA 1.501 63.577 62.100 -0.040 0.000 1.148 47 T CB -0.579 68.273 68.868 -0.026 0.000 0.863 47 T HN 0.479 nan 8.240 nan 0.000 0.436 48 H N 1.154 120.160 119.070 -0.106 0.000 2.352 48 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 48 H C 1.678 176.851 175.328 -0.258 0.000 1.097 48 H CA 1.723 57.640 56.048 -0.218 0.000 1.311 48 H CB -0.089 29.529 29.762 -0.240 0.000 1.377 48 H HN 0.261 nan 8.280 nan 0.000 0.504 49 D N 0.345 120.670 120.400 -0.124 0.000 2.117 49 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 49 D C 1.973 178.256 176.300 -0.028 0.000 0.987 49 D CA 0.746 54.704 54.000 -0.070 0.000 0.829 49 D CB -0.376 40.515 40.800 0.151 0.000 0.961 49 D HN 0.375 nan 8.370 nan 0.000 0.460 50 N N -0.051 118.641 118.700 -0.014 0.000 2.244 50 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 50 N C 1.853 177.383 175.510 0.033 0.000 1.016 50 N CA 0.367 53.426 53.050 0.015 0.000 0.866 50 N CB -0.671 37.817 38.487 0.001 0.000 0.980 50 N HN 0.224 nan 8.380 nan 0.000 0.430 51 c N 0.259 118.860 118.600 0.001 0.000 2.453 51 c HA -0.076 4.494 4.570 -0.000 0.000 0.277 51 c C 2.381 176.594 174.090 0.204 0.000 1.262 51 c CA 0.285 56.669 56.329 0.092 0.000 1.718 51 c CB -1.297 41.192 42.510 -0.035 0.000 2.031 51 c HN 0.356 nan 8.230 nan 0.000 0.480 52 Y N 1.623 121.812 120.300 -0.185 0.000 2.165 52 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 52 Y C 2.468 178.307 175.900 -0.102 0.000 1.155 52 Y CA 1.501 59.487 58.100 -0.190 0.000 1.164 52 Y CB -0.829 37.446 38.460 -0.309 0.000 0.978 52 Y HN 0.445 nan 8.280 nan 0.000 0.513 53 K N -0.479 119.984 120.400 0.105 0.000 2.032 53 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 53 K C 2.145 178.743 176.600 -0.004 0.000 1.048 53 K CA 1.688 58.003 56.287 0.048 0.000 0.927 53 K CB -0.238 32.295 32.500 0.055 0.000 0.712 53 K HN 0.148 nan 8.250 nan 0.000 0.441 54 Q N 0.892 120.700 119.800 0.013 0.000 2.124 54 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 54 Q C 1.877 177.704 176.000 -0.288 0.000 0.977 54 Q CA 1.832 57.602 55.803 -0.056 0.000 0.850 54 Q CB -0.267 28.524 28.738 0.088 0.000 0.901 54 Q HN 0.327 nan 8.270 nan 0.000 0.429 55 A N 0.739 123.372 122.820 -0.312 0.000 1.908 55 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 55 A C 2.046 179.435 177.584 -0.326 0.000 1.181 55 A CA 2.021 53.742 52.037 -0.527 0.000 0.627 55 A CB -0.834 18.037 19.000 -0.215 0.000 0.818 55 A HN 0.666 nan 8.150 nan 0.000 0.445 56 M N -1.583 117.901 119.600 -0.194 0.000 2.460 56 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 56 M C 1.349 177.575 176.300 -0.122 0.000 1.071 56 M CA 1.642 56.860 55.300 -0.137 0.000 1.096 56 M CB -0.489 32.062 32.600 -0.081 0.000 1.408 56 M HN 0.169 nan 8.290 nan 0.000 0.463 57 K N 1.373 121.687 120.400 -0.143 0.000 2.366 57 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 57 K C 0.479 176.992 176.600 -0.146 0.000 1.044 57 K CA 0.250 56.465 56.287 -0.120 0.000 0.973 57 K CB -0.021 32.420 32.500 -0.098 0.000 0.767 57 K HN 0.415 nan 8.250 nan 0.000 0.475 58 L N 1.940 123.035 121.223 -0.215 0.000 2.380 58 L HA 0.015 4.355 4.340 -0.000 0.000 0.273 58 L C 1.039 177.829 176.870 -0.133 0.000 1.138 58 L CA -0.512 54.206 54.840 -0.203 0.000 0.832 58 L CB 0.526 42.402 42.059 -0.306 0.000 1.124 58 L HN 0.028 nan 8.230 nan 0.000 0.454 59 D N 0.963 121.305 120.400 -0.096 0.000 2.149 59 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 59 D C 2.021 178.284 176.300 -0.062 0.000 1.001 59 D CA 1.646 55.606 54.000 -0.067 0.000 0.849 59 D CB 0.056 40.826 40.800 -0.050 0.000 0.939 59 D HN 0.614 nan 8.370 nan 0.000 0.449 60 S N 0.188 115.848 115.700 -0.067 0.000 2.365 60 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 60 S C 2.352 176.916 174.600 -0.060 0.000 1.039 60 S CA 1.102 59.269 58.200 -0.055 0.000 1.033 60 S CB -0.547 62.622 63.200 -0.052 0.000 0.887 60 S HN 0.398 nan 8.310 nan 0.000 0.447 61 c N 1.603 120.148 118.600 -0.092 0.000 2.457 61 c HA 0.077 4.647 4.570 -0.000 0.000 0.278 61 c C 2.516 176.566 174.090 -0.068 0.000 1.309 61 c CA 0.172 56.448 56.329 -0.089 0.000 1.735 61 c CB -0.919 41.508 42.510 -0.138 0.000 1.992 61 c HN 0.576 nan 8.230 nan 0.000 0.493 62 K N 0.744 121.104 120.400 -0.067 0.000 2.209 62 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 62 K C 1.736 178.316 176.600 -0.033 0.000 1.048 62 K CA 0.999 57.257 56.287 -0.048 0.000 0.940 62 K CB -0.199 32.273 32.500 -0.047 0.000 0.729 62 K HN 0.377 nan 8.250 nan 0.000 0.451 63 V N 1.664 121.559 119.914 -0.032 0.000 2.626 63 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 63 V C 1.159 177.243 176.094 -0.016 0.000 1.067 63 V CA 0.974 63.261 62.300 -0.021 0.000 1.081 63 V CB -0.374 31.437 31.823 -0.020 0.000 0.686 63 V HN 0.189 nan 8.190 nan 0.000 0.468 64 L N -0.484 120.728 121.223 -0.019 0.000 2.292 64 L HA 0.269 4.608 4.340 -0.000 0.000 0.284 64 L C 1.318 178.182 176.870 -0.008 0.000 1.065 64 L CA -0.080 54.753 54.840 -0.012 0.000 0.806 64 L CB 1.620 43.671 42.059 -0.013 0.000 1.175 64 L HN -0.055 nan 8.230 nan 0.000 0.431 65 V N 1.874 121.787 119.914 -0.001 0.000 2.252 65 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 65 V C 0.930 177.029 176.094 0.009 0.000 1.056 65 V CA 1.673 63.976 62.300 0.004 0.000 1.022 65 V CB -0.181 31.646 31.823 0.007 0.000 0.641 65 V HN 0.825 nan 8.190 nan 0.000 0.445 66 D N 1.237 121.643 120.400 0.010 0.000 2.506 66 D HA 0.025 4.665 4.640 -0.000 0.000 0.234 66 D C 0.117 176.420 176.300 0.004 0.000 1.143 66 D CA 0.557 54.566 54.000 0.016 0.000 0.871 66 D CB 0.304 41.112 40.800 0.014 0.000 1.190 66 D HN 0.805 nan 8.370 nan 0.000 0.459 67 N N 1.565 120.279 118.700 0.022 0.000 2.502 67 N HA 0.327 5.067 4.740 -0.000 0.000 0.280 67 N C -2.476 172.984 175.510 -0.082 0.000 1.223 67 N CA -1.601 51.448 53.050 -0.002 0.000 0.966 67 N CB 0.161 38.700 38.487 0.087 0.000 1.203 67 N HN -0.094 nan 8.380 nan 0.000 0.565 68 P HA -0.063 nan 4.420 nan 0.000 0.221 68 P C 0.418 177.471 177.300 -0.411 0.000 1.145 68 P CA 1.247 64.012 63.100 -0.559 0.000 0.795 68 P CB -0.126 30.794 31.700 -1.301 0.000 0.775 69 Y N -0.952 119.335 120.300 -0.022 0.000 2.365 69 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 69 Y C 2.283 178.237 175.900 0.090 0.000 1.119 69 Y CA 1.587 59.752 58.100 0.109 0.000 1.203 69 Y CB -1.298 37.250 38.460 0.147 0.000 1.026 69 Y HN 0.057 nan 8.280 nan 0.000 0.549 70 T N -3.636 111.027 114.554 0.182 0.000 3.001 70 T HA 0.063 4.413 4.350 -0.000 0.000 0.251 70 T C 0.485 175.222 174.700 0.062 0.000 1.040 70 T CA -0.374 61.797 62.100 0.119 0.000 0.985 70 T CB -0.619 68.309 68.868 0.099 0.000 1.011 70 T HN 0.163 nan 8.240 nan 0.000 0.509 71 N N 2.522 121.243 118.700 0.035 0.000 2.400 71 N HA 0.048 4.788 4.740 -0.000 0.000 0.267 71 N C -0.547 174.975 175.510 0.020 0.000 1.208 71 N CA -0.266 52.801 53.050 0.027 0.000 0.951 71 N CB 0.098 38.595 38.487 0.017 0.000 1.227 71 N HN 0.322 nan 8.380 nan 0.000 0.488 72 N N 2.390 121.090 118.700 0.001 0.000 2.492 72 N HA 0.023 4.763 4.740 -0.000 0.000 0.262 72 N C -0.995 174.509 175.510 -0.010 0.000 1.202 72 N CA 0.497 53.509 53.050 -0.063 0.000 0.926 72 N CB 0.608 39.085 38.487 -0.017 0.000 1.078 72 N HN 0.486 nan 8.380 nan 0.000 0.454 73 Y N -1.335 119.041 120.300 0.126 0.000 2.698 73 Y HA 0.610 5.160 4.550 -0.000 0.000 0.332 73 Y C -0.489 175.510 175.900 0.166 0.000 1.119 73 Y CA -1.522 56.646 58.100 0.113 0.000 1.109 73 Y CB 0.358 38.871 38.460 0.087 0.000 1.308 73 Y HN 0.331 nan 8.280 nan 0.000 0.499 74 S N 0.674 116.649 115.700 0.459 0.000 2.503 74 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 74 S C -1.450 173.408 174.600 0.430 0.000 1.087 74 S CA -0.569 57.844 58.200 0.356 0.000 1.042 74 S CB 1.605 64.900 63.200 0.158 0.000 1.043 74 S HN 1.183 nan 8.310 nan 0.000 0.489 75 Y N -0.740 119.694 120.300 0.222 0.000 2.638 75 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 75 Y C -1.048 174.915 175.900 0.106 0.000 1.155 75 Y CA -1.024 57.171 58.100 0.158 0.000 1.046 75 Y CB 0.831 39.418 38.460 0.212 0.000 1.303 75 Y HN 0.895 nan 8.280 nan 0.000 0.460 76 S N 1.061 116.626 115.700 -0.226 0.000 2.536 76 S HA 0.638 5.107 4.470 -0.000 0.000 0.298 76 S C -1.185 173.374 174.600 -0.069 0.000 1.083 76 S CA -0.735 57.281 58.200 -0.307 0.000 0.995 76 S CB 1.409 64.537 63.200 -0.120 0.000 1.058 76 S HN 1.199 nan 8.310 nan 0.000 0.488 77 c N 2.405 120.969 118.600 -0.061 0.000 2.295 77 c HA 0.842 5.412 4.570 -0.000 0.000 0.331 77 c C 0.081 174.181 174.090 0.016 0.000 1.280 77 c CA 0.069 56.440 56.329 0.071 0.000 1.746 77 c CB 0.113 42.686 42.510 0.106 0.000 2.328 77 c HN 0.952 nan 8.230 nan 0.000 0.521 78 S N 5.377 121.091 115.700 0.023 0.000 2.614 78 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 78 S C -0.407 174.201 174.600 0.013 0.000 1.161 78 S CA -0.423 57.783 58.200 0.010 0.000 0.969 78 S CB 0.282 63.484 63.200 0.003 0.000 1.059 78 S HN 0.981 nan 8.310 nan 0.000 0.482 79 N N 3.236 121.943 118.700 0.010 0.000 2.740 79 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 79 N C -0.174 175.342 175.510 0.011 0.000 1.062 79 N CA 1.286 54.342 53.050 0.009 0.000 0.704 79 N CB -1.999 36.492 38.487 0.006 0.000 0.968 79 N HN 0.946 nan 8.380 nan 0.000 0.547 80 N N -1.613 117.096 118.700 0.015 0.000 2.714 80 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 80 N C -0.736 174.784 175.510 0.017 0.000 1.117 80 N CA 1.428 54.487 53.050 0.016 0.000 0.719 80 N CB -0.220 38.273 38.487 0.009 0.000 1.081 80 N HN 0.508 nan 8.380 nan 0.000 0.557 81 E N 0.084 120.299 120.200 0.024 0.000 2.277 81 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 81 E C -0.407 176.224 176.600 0.053 0.000 0.901 81 E CA -0.715 55.700 56.400 0.025 0.000 0.782 81 E CB 1.619 31.327 29.700 0.013 0.000 1.228 81 E HN 0.146 nan 8.360 nan 0.000 0.424 82 I N 1.425 122.028 120.570 0.054 0.000 2.354 82 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 82 I C 0.297 176.466 176.117 0.086 0.000 0.989 82 I CA -0.458 60.910 61.300 0.113 0.000 1.188 82 I CB 1.892 39.932 38.000 0.066 0.000 1.342 82 I HN 0.238 nan 8.210 nan 0.000 0.457 83 T N 5.233 119.864 114.554 0.128 0.000 2.841 83 T HA 0.401 4.750 4.350 -0.000 0.000 0.285 83 T C -0.532 174.242 174.700 0.122 0.000 0.991 83 T CA -0.399 61.750 62.100 0.080 0.000 0.966 83 T CB 0.674 69.566 68.868 0.039 0.000 0.962 83 T HN 0.608 nan 8.240 nan 0.000 0.438 84 c N 3.722 122.362 118.600 0.066 0.000 2.601 84 c HA 0.656 5.226 4.570 -0.000 0.000 0.409 84 c C 1.170 175.293 174.090 0.056 0.000 1.293 84 c CA -0.375 55.989 56.329 0.059 0.000 2.101 84 c CB 0.541 43.016 42.510 -0.058 0.000 2.639 84 c HN 0.992 nan 8.230 nan 0.000 0.592 85 S N 1.243 116.993 115.700 0.082 0.000 2.562 85 S HA 0.177 4.647 4.470 -0.000 0.000 0.275 85 S C 1.295 175.918 174.600 0.039 0.000 1.281 85 S CA -0.068 58.169 58.200 0.061 0.000 1.045 85 S CB 0.864 64.112 63.200 0.081 0.000 0.962 85 S HN 0.966 nan 8.310 nan 0.000 0.503 86 S N 3.281 118.997 115.700 0.026 0.000 2.440 86 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 86 S C 1.184 175.800 174.600 0.027 0.000 1.010 86 S CA 0.757 58.969 58.200 0.020 0.000 0.972 86 S CB -0.373 62.835 63.200 0.014 0.000 0.774 86 S HN 0.768 nan 8.310 nan 0.000 0.501 87 E N 1.930 122.151 120.200 0.036 0.000 2.338 87 E HA 0.104 4.454 4.350 -0.000 0.000 0.197 87 E C -0.085 176.545 176.600 0.049 0.000 1.007 87 E CA 0.141 56.564 56.400 0.039 0.000 0.849 87 E CB -0.539 29.185 29.700 0.040 0.000 0.774 87 E HN 0.566 nan 8.360 nan 0.000 0.506 88 N N 2.300 121.037 118.700 0.061 0.000 2.454 88 N HA -0.015 4.725 4.740 -0.000 0.000 0.260 88 N C -0.039 175.500 175.510 0.048 0.000 1.218 88 N CA 0.200 53.292 53.050 0.071 0.000 0.904 88 N CB 0.189 38.720 38.487 0.072 0.000 1.065 88 N HN 0.115 nan 8.380 nan 0.000 0.462 89 N N 0.269 118.999 118.700 0.049 0.000 2.326 89 N HA 0.138 4.878 4.740 -0.000 0.000 0.239 89 N C 1.212 176.743 175.510 0.035 0.000 1.301 89 N CA -0.264 52.807 53.050 0.035 0.000 0.909 89 N CB 0.511 39.015 38.487 0.029 0.000 1.156 89 N HN 0.544 nan 8.380 nan 0.000 0.462 90 A N 0.099 122.935 122.820 0.026 0.000 1.908 90 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 90 A C 2.281 179.892 177.584 0.044 0.000 1.181 90 A CA 1.475 53.532 52.037 0.033 0.000 0.627 90 A CB -1.219 17.791 19.000 0.017 0.000 0.818 90 A HN 0.861 nan 8.150 nan 0.000 0.445 91 c N 0.702 119.311 118.600 0.015 0.000 2.436 91 c HA -0.123 4.446 4.570 -0.000 0.000 0.277 91 c C 2.832 176.947 174.090 0.041 0.000 1.241 91 c CA 1.584 57.912 56.329 -0.002 0.000 1.721 91 c CB -1.312 41.179 42.510 -0.032 0.000 2.043 91 c HN 0.788 nan 8.230 nan 0.000 0.472 92 E N 0.971 121.205 120.200 0.056 0.000 2.204 92 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 92 E C 2.078 178.692 176.600 0.024 0.000 0.989 92 E CA 1.316 57.776 56.400 0.099 0.000 0.824 92 E CB -0.428 29.369 29.700 0.161 0.000 0.756 92 E HN 0.658 nan 8.360 nan 0.000 0.477 93 A N 0.942 123.773 122.820 0.019 0.000 1.968 93 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 93 A C 1.893 179.447 177.584 -0.050 0.000 1.169 93 A CA 0.803 52.819 52.037 -0.035 0.000 0.638 93 A CB -0.707 18.296 19.000 0.004 0.000 0.812 93 A HN 0.374 nan 8.150 nan 0.000 0.446 94 F N 0.573 120.450 119.950 -0.122 0.000 2.146 94 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 94 F C 1.934 177.633 175.800 -0.169 0.000 1.096 94 F CA 1.486 59.411 58.000 -0.125 0.000 1.275 94 F CB -0.145 38.796 39.000 -0.098 0.000 1.008 94 F HN 0.156 nan 8.300 nan 0.000 0.480 95 I N -0.954 119.661 120.570 0.074 0.000 2.226 95 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 95 I C 2.765 178.695 176.117 -0.312 0.000 1.100 95 I CA 1.209 62.465 61.300 -0.074 0.000 1.374 95 I CB -0.765 37.190 38.000 -0.076 0.000 1.057 95 I HN 0.340 nan 8.210 nan 0.000 0.413 96 c N 1.125 119.349 118.600 -0.627 0.000 2.425 96 c HA -0.196 4.374 4.570 -0.000 0.000 0.277 96 c C 2.697 176.495 174.090 -0.487 0.000 1.280 96 c CA 1.864 57.611 56.329 -0.970 0.000 1.744 96 c CB -1.345 40.615 42.510 -0.917 0.000 1.989 96 c HN 0.570 nan 8.230 nan 0.000 0.491 97 N N -0.385 118.095 118.700 -0.367 0.000 2.142 97 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 97 N C 1.759 177.089 175.510 -0.299 0.000 1.023 97 N CA 2.241 55.099 53.050 -0.320 0.000 0.852 97 N CB -0.527 37.738 38.487 -0.370 0.000 0.998 97 N HN 0.608 nan 8.380 nan 0.000 0.424 98 c N 0.421 118.847 118.600 -0.290 0.000 2.393 98 c HA -0.119 4.451 4.570 -0.000 0.000 0.276 98 c C 2.142 176.148 174.090 -0.141 0.000 1.215 98 c CA 0.944 57.168 56.329 -0.175 0.000 1.743 98 c CB -1.125 41.359 42.510 -0.044 0.000 2.044 98 c HN 0.547 nan 8.230 nan 0.000 0.464 99 D N -0.257 120.008 120.400 -0.224 0.000 2.144 99 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 99 D C 2.295 178.435 176.300 -0.267 0.000 0.978 99 D CA 0.863 54.603 54.000 -0.434 0.000 0.833 99 D CB -0.528 40.080 40.800 -0.320 0.000 0.961 99 D HN 0.489 nan 8.370 nan 0.000 0.470 100 R N 0.545 120.905 120.500 -0.234 0.000 2.073 100 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 100 R C 1.677 177.867 176.300 -0.183 0.000 1.134 100 R CA 1.202 57.190 56.100 -0.186 0.000 0.952 100 R CB 0.046 30.244 30.300 -0.169 0.000 0.850 100 R HN 0.045 nan 8.270 nan 0.000 0.433 101 N N 0.576 119.163 118.700 -0.188 0.000 2.120 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 101 N C 1.572 176.958 175.510 -0.206 0.000 1.024 101 N CA 1.560 54.510 53.050 -0.166 0.000 0.852 101 N CB -0.433 37.965 38.487 -0.149 0.000 1.003 101 N HN 0.330 nan 8.380 nan 0.000 0.424 102 A N 0.910 123.561 122.820 -0.282 0.000 1.902 102 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 102 A C 2.351 179.464 177.584 -0.785 0.000 1.181 102 A CA 2.020 53.749 52.037 -0.513 0.000 0.623 102 A CB -0.950 17.613 19.000 -0.728 0.000 0.818 102 A HN 0.314 nan 8.150 nan 0.000 0.443 103 A N -0.066 122.447 122.820 -0.511 0.000 1.908 103 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 103 A C 2.136 179.544 177.584 -0.293 0.000 1.181 103 A CA 1.593 53.339 52.037 -0.485 0.000 0.627 103 A CB -0.630 18.215 19.000 -0.259 0.000 0.818 103 A HN 0.515 nan 8.150 nan 0.000 0.445 104 I N -1.081 119.370 120.570 -0.198 0.000 2.142 104 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 104 I C 2.698 178.777 176.117 -0.064 0.000 1.078 104 I CA 1.327 62.563 61.300 -0.107 0.000 1.343 104 I CB -0.584 37.363 38.000 -0.089 0.000 1.046 104 I HN 0.531 nan 8.210 nan 0.000 0.405 105 c N 1.002 119.559 118.600 -0.072 0.000 2.398 105 c HA -0.250 4.320 4.570 -0.000 0.000 0.276 105 c C 2.848 177.027 174.090 0.148 0.000 1.222 105 c CA 0.870 57.214 56.329 0.024 0.000 1.746 105 c CB -1.149 41.373 42.510 0.020 0.000 2.039 105 c HN 0.438 nan 8.230 nan 0.000 0.470 106 F N 2.111 121.973 119.950 -0.147 0.000 2.120 106 F HA -0.113 4.414 4.527 0.000 0.000 0.300 106 F C 2.860 178.612 175.800 -0.080 0.000 1.095 106 F CA 1.854 59.733 58.000 -0.201 0.000 1.249 106 F CB -1.486 37.173 39.000 -0.567 0.000 0.995 106 F HN 0.419 nan 8.300 nan 0.000 0.480 107 S N -1.156 114.607 115.700 0.105 0.000 2.522 107 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 107 S C 1.483 176.124 174.600 0.069 0.000 0.986 107 S CA 0.483 58.728 58.200 0.075 0.000 0.929 107 S CB -0.162 63.051 63.200 0.022 0.000 0.769 107 S HN 0.206 nan 8.310 nan 0.000 0.529 108 K N 1.323 121.764 120.400 0.068 0.000 2.358 108 K HA 0.322 4.642 4.320 -0.000 0.000 0.200 108 K C 0.409 177.047 176.600 0.063 0.000 1.030 108 K CA 0.174 56.491 56.287 0.051 0.000 1.097 108 K CB 1.100 33.619 32.500 0.032 0.000 0.862 108 K HN 0.532 nan 8.250 nan 0.000 0.534 109 V N -0.702 119.263 119.914 0.085 0.000 2.960 109 V HA 0.600 4.720 4.120 -0.000 0.000 0.315 109 V C -2.766 173.386 176.094 0.097 0.000 1.087 109 V CA -2.725 59.623 62.300 0.080 0.000 0.982 109 V CB 1.377 33.245 31.823 0.075 0.000 1.039 109 V HN -0.167 nan 8.190 nan 0.000 0.437 110 P HA 0.224 nan 4.420 nan 0.000 0.269 110 P C -1.539 175.847 177.300 0.143 0.000 1.209 110 P CA 0.238 63.404 63.100 0.110 0.000 0.776 110 P CB 0.054 31.808 31.700 0.090 0.000 0.876 111 Y N 2.294 122.609 120.300 0.025 0.000 2.353 111 Y HA 0.309 4.859 4.550 -0.000 0.000 0.340 111 Y C -0.172 175.780 175.900 0.087 0.000 0.972 111 Y CA -0.399 57.700 58.100 -0.002 0.000 1.157 111 Y CB 0.452 38.862 38.460 -0.083 0.000 1.157 111 Y HN 0.326 nan 8.280 nan 0.000 0.495 112 N N 6.964 125.667 118.700 0.005 0.000 2.801 112 N HA 0.058 4.798 4.740 -0.000 0.000 0.235 112 N C 0.628 176.089 175.510 -0.082 0.000 1.069 112 N CA -0.570 52.483 53.050 0.005 0.000 0.946 112 N CB 0.747 39.205 38.487 -0.049 0.000 1.212 112 N HN 0.565 nan 8.380 nan 0.000 0.509 113 K N 1.628 122.082 120.400 0.090 0.000 2.227 113 K HA -0.307 4.013 4.320 -0.000 0.000 0.208 113 K C 0.999 177.559 176.600 -0.067 0.000 1.045 113 K CA 1.627 57.992 56.287 0.129 0.000 0.931 113 K CB -0.251 32.361 32.500 0.188 0.000 0.721 113 K HN 0.591 nan 8.250 nan 0.000 0.469 114 E N 1.158 121.251 120.200 -0.180 0.000 2.418 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 114 E C 1.118 177.525 176.600 -0.321 0.000 1.026 114 E CA 0.989 57.248 56.400 -0.236 0.000 0.862 114 E CB -0.726 28.834 29.700 -0.232 0.000 0.799 114 E HN 0.716 nan 8.360 nan 0.000 0.518 115 H N 0.183 119.013 119.070 -0.400 0.000 2.539 115 H HA 0.146 4.702 4.556 -0.000 0.000 0.267 115 H C 0.357 175.233 175.328 -0.753 0.000 0.982 115 H CA -0.230 55.416 56.048 -0.670 0.000 1.146 115 H CB 0.368 29.492 29.762 -1.064 0.000 1.382 115 H HN -0.130 nan 8.280 nan 0.000 0.577 116 K N 1.748 121.929 120.400 -0.364 0.000 2.416 116 K HA -0.040 4.280 4.320 -0.000 0.000 0.283 116 K C -0.114 176.428 176.600 -0.096 0.000 1.037 116 K CA -0.115 56.085 56.287 -0.145 0.000 0.995 116 K CB -0.002 32.512 32.500 0.024 0.000 0.938 116 K HN 0.199 nan 8.250 nan 0.000 0.475 117 N N 1.544 120.211 118.700 -0.057 0.000 2.740 117 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 117 N C -0.893 174.583 175.510 -0.056 0.000 1.062 117 N CA 0.692 53.721 53.050 -0.035 0.000 0.704 117 N CB -1.742 36.737 38.487 -0.014 0.000 0.968 117 N HN 0.535 nan 8.380 nan 0.000 0.547 118 L N 0.670 121.839 121.223 -0.091 0.000 2.499 118 L HA 0.094 4.434 4.340 -0.000 0.000 0.273 118 L C 0.619 177.453 176.870 -0.060 0.000 1.195 118 L CA 0.256 55.045 54.840 -0.085 0.000 0.882 118 L CB 0.447 42.431 42.059 -0.125 0.000 1.133 118 L HN 0.148 nan 8.230 nan 0.000 0.483 119 D N 4.826 125.198 120.400 -0.047 0.000 2.412 119 D HA -0.047 4.593 4.640 -0.000 0.000 0.257 119 D C 0.317 176.591 176.300 -0.042 0.000 1.217 119 D CA 0.050 54.028 54.000 -0.037 0.000 0.897 119 D CB 0.846 41.628 40.800 -0.029 0.000 1.132 119 D HN 0.507 nan 8.370 nan 0.000 0.493 120 K N 3.517 123.891 120.400 -0.043 0.000 2.569 120 K HA -0.086 4.234 4.320 -0.000 0.000 0.193 120 K C 1.614 178.189 176.600 -0.042 0.000 1.026 120 K CA 0.114 56.371 56.287 -0.051 0.000 1.093 120 K CB 0.058 32.527 32.500 -0.052 0.000 0.849 120 K HN 0.569 nan 8.250 nan 0.000 0.509 121 K N 0.194 120.574 120.400 -0.033 0.000 2.152 121 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 121 K C 1.149 177.732 176.600 -0.028 0.000 1.048 121 K CA 1.195 57.466 56.287 -0.026 0.000 0.933 121 K CB -0.112 32.376 32.500 -0.020 0.000 0.721 121 K HN 0.014 nan 8.250 nan 0.000 0.447 122 N N 0.379 119.059 118.700 -0.034 0.000 2.515 122 N HA 0.014 4.754 4.740 -0.000 0.000 0.191 122 N C -0.160 175.328 175.510 -0.037 0.000 1.182 122 N CA 0.341 53.373 53.050 -0.032 0.000 0.879 122 N CB -0.056 38.410 38.487 -0.035 0.000 0.984 122 N HN 0.246 nan 8.380 nan 0.000 0.453 123 c N 0.000 118.572 118.600 -0.046 0.000 2.653 123 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 123 c CA 0.000 56.294 56.329 -0.058 0.000 1.963 123 c CB 0.000 42.443 42.510 -0.111 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568