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 1bp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS 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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 L N 0.482 121.817 121.223 0.186 0.000 2.093 2 L HA -0.030 4.305 4.340 -0.007 0.000 0.208 2 L C 2.419 179.396 176.870 0.180 0.000 1.085 2 L CA 2.905 57.897 54.840 0.254 0.000 0.755 2 L CB -0.517 41.701 42.059 0.266 0.000 0.904 2 L HN 0.896 nan 8.230 nan 0.000 0.435 3 W N -0.572 120.803 121.300 0.125 0.000 2.363 3 W HA -0.235 4.421 4.660 -0.008 0.000 0.296 3 W C 1.749 178.340 176.519 0.120 0.000 1.212 3 W CA 1.056 58.462 57.345 0.102 0.000 1.260 3 W CB -1.164 28.340 29.460 0.073 0.000 1.131 3 W HN 0.253 nan 8.180 nan 0.000 0.530 4 Q N 0.055 119.277 119.800 -0.963 0.000 2.083 4 Q HA -0.126 4.210 4.340 -0.007 0.000 0.198 4 Q C 2.204 178.001 176.000 -0.337 0.000 0.969 4 Q CA 1.923 57.244 55.803 -0.803 0.000 0.838 4 Q CB -0.939 27.103 28.738 -1.161 0.000 0.900 4 Q HN 0.204 nan 8.270 nan 0.000 0.436 5 F N 1.996 121.772 119.950 -0.291 0.000 2.134 5 F HA -0.184 4.339 4.527 -0.006 0.000 0.299 5 F C 1.875 177.602 175.800 -0.123 0.000 1.097 5 F CA 1.446 59.348 58.000 -0.165 0.000 1.264 5 F CB -0.637 38.355 39.000 -0.014 0.000 1.001 5 F HN 0.189 nan 8.300 nan 0.000 0.479 6 N N 0.316 118.978 118.700 -0.064 0.000 2.166 6 N HA -0.143 4.593 4.740 -0.007 0.000 0.186 6 N C 2.101 177.592 175.510 -0.031 0.000 1.019 6 N CA 1.403 54.390 53.050 -0.105 0.000 0.856 6 N CB -0.577 37.936 38.487 0.043 0.000 0.993 6 N HN 0.416 nan 8.380 nan 0.000 0.426 7 G N 1.104 109.933 108.800 0.048 0.000 2.402 7 G HA2 -0.173 3.782 3.960 -0.007 0.000 0.216 7 G HA3 -0.173 3.782 3.960 -0.007 0.000 0.216 7 G C 1.691 176.646 174.900 0.090 0.000 1.162 7 G CA 0.405 45.604 45.100 0.165 0.000 0.777 7 G HN 0.261 nan 8.290 nan 0.000 0.539 8 M N -0.021 119.501 119.600 -0.129 0.000 2.086 8 M HA 0.040 4.515 4.480 -0.007 0.000 0.261 8 M C 2.602 178.852 176.300 -0.084 0.000 1.067 8 M CA 1.211 56.428 55.300 -0.139 0.000 1.116 8 M CB -0.379 32.095 32.600 -0.210 0.000 1.348 8 M HN 0.200 nan 8.290 nan 0.000 0.407 9 I N 0.096 120.569 120.570 -0.163 0.000 2.208 9 I HA -0.329 3.837 4.170 -0.007 0.000 0.245 9 I C 2.276 178.372 176.117 -0.036 0.000 1.097 9 I CA 1.458 62.662 61.300 -0.161 0.000 1.363 9 I CB -0.501 37.340 38.000 -0.264 0.000 1.051 9 I HN 0.284 nan 8.210 nan 0.000 0.413 10 K N -0.112 120.290 120.400 0.004 0.000 2.148 10 K HA -0.189 4.127 4.320 -0.007 0.000 0.204 10 K C 2.297 178.930 176.600 0.055 0.000 1.050 10 K CA 1.380 57.696 56.287 0.048 0.000 0.942 10 K CB -0.383 32.157 32.500 0.068 0.000 0.724 10 K HN 0.451 nan 8.250 nan 0.000 0.446 11 c N 1.506 120.145 118.600 0.065 0.000 2.446 11 c HA -0.053 4.513 4.570 -0.007 0.000 0.277 11 c C 2.275 176.391 174.090 0.044 0.000 1.275 11 c CA 0.952 57.327 56.329 0.078 0.000 1.727 11 c CB -0.344 42.241 42.510 0.125 0.000 2.010 11 c HN 0.290 nan 8.230 nan 0.000 0.486 12 K N 0.504 120.916 120.400 0.020 0.000 2.167 12 K HA 0.260 4.576 4.320 -0.007 0.000 0.203 12 K C 0.640 177.253 176.600 0.021 0.000 1.052 12 K CA 0.986 57.278 56.287 0.008 0.000 0.956 12 K CB -0.145 32.341 32.500 -0.024 0.000 0.735 12 K HN 0.548 nan 8.250 nan 0.000 0.451 13 I N 2.353 122.943 120.570 0.032 0.000 2.782 13 I HA 0.116 4.282 4.170 -0.007 0.000 0.279 13 I C -1.984 174.165 176.117 0.054 0.000 1.247 13 I CA -1.476 59.857 61.300 0.055 0.000 1.062 13 I CB 1.810 39.871 38.000 0.101 0.000 1.421 13 I HN -0.202 nan 8.210 nan 0.000 0.558 14 P HA -0.119 nan 4.420 nan 0.000 0.228 14 P C 1.282 178.598 177.300 0.027 0.000 1.151 14 P CA 1.057 64.178 63.100 0.036 0.000 0.770 14 P CB 0.083 31.801 31.700 0.030 0.000 0.786 15 S N -3.073 112.639 115.700 0.021 0.000 2.548 15 S HA 0.116 4.582 4.470 -0.007 0.000 0.215 15 S C 1.067 175.661 174.600 -0.009 0.000 0.976 15 S CA -0.281 57.920 58.200 0.001 0.000 0.908 15 S CB -0.499 62.693 63.200 -0.013 0.000 0.781 15 S HN 0.004 nan 8.310 nan 0.000 0.519 16 S N 1.387 117.099 115.700 0.020 0.000 2.616 16 S HA 0.384 4.850 4.470 -0.007 0.000 0.277 16 S C -0.652 173.965 174.600 0.029 0.000 1.234 16 S CA -0.497 57.716 58.200 0.022 0.000 1.028 16 S CB 0.661 63.960 63.200 0.165 0.000 0.988 16 S HN 0.291 nan 8.310 nan 0.000 0.522 17 E N 3.433 123.632 120.200 -0.002 0.000 2.489 17 E HA 0.252 4.598 4.350 -0.007 0.000 0.232 17 E C -1.991 174.629 176.600 0.034 0.000 0.990 17 E CA -2.050 54.359 56.400 0.015 0.000 0.768 17 E CB 1.322 31.017 29.700 -0.008 0.000 1.270 17 E HN 0.379 nan 8.360 nan 0.000 0.423 18 P HA -0.177 nan 4.420 nan 0.000 0.217 18 P C 1.353 178.733 177.300 0.134 0.000 1.151 18 P CA 1.065 64.297 63.100 0.220 0.000 0.849 18 P CB 0.264 32.059 31.700 0.159 0.000 0.787 19 L N -2.277 118.991 121.223 0.075 0.000 2.275 19 L HA -0.115 4.221 4.340 -0.007 0.000 0.215 19 L C 2.349 179.244 176.870 0.042 0.000 1.119 19 L CA 1.024 55.904 54.840 0.066 0.000 0.790 19 L CB -0.677 41.420 42.059 0.063 0.000 0.919 19 L HN 0.003 nan 8.230 nan 0.000 0.443 20 L N -1.252 119.976 121.223 0.010 0.000 2.269 20 L HA 0.007 4.342 4.340 -0.007 0.000 0.200 20 L C 2.012 178.841 176.870 -0.067 0.000 1.069 20 L CA 0.458 55.287 54.840 -0.019 0.000 0.804 20 L CB -0.305 41.733 42.059 -0.034 0.000 0.987 20 L HN 0.122 nan 8.230 nan 0.000 0.468 21 D N 0.053 120.348 120.400 -0.175 0.000 2.137 21 D HA -0.087 4.548 4.640 -0.007 0.000 0.202 21 D C 1.862 177.856 176.300 -0.509 0.000 0.970 21 D CA 1.489 55.231 54.000 -0.430 0.000 0.837 21 D CB 0.061 40.380 40.800 -0.801 0.000 0.981 21 D HN 0.208 nan 8.370 nan 0.000 0.475 22 F N 0.436 120.381 119.950 -0.007 0.000 2.746 22 F HA 0.153 4.678 4.527 -0.003 0.000 0.297 22 F C 1.083 176.876 175.800 -0.011 0.000 1.113 22 F CA -0.377 57.566 58.000 -0.094 0.000 1.367 22 F CB -0.230 38.609 39.000 -0.268 0.000 1.111 22 F HN -0.213 nan 8.300 nan 0.000 0.590 23 N N 0.729 119.515 118.700 0.144 0.000 2.530 23 N HA 0.016 4.752 4.740 -0.007 0.000 0.277 23 N C -0.302 175.285 175.510 0.128 0.000 1.168 23 N CA -0.052 53.079 53.050 0.135 0.000 0.979 23 N CB 0.221 38.767 38.487 0.098 0.000 1.141 23 N HN 0.062 nan 8.380 nan 0.000 0.459 24 N N 1.163 119.938 118.700 0.124 0.000 2.696 24 N HA -0.275 4.460 4.740 -0.007 0.000 0.256 24 N C -2.023 173.561 175.510 0.123 0.000 1.031 24 N CA 0.700 53.807 53.050 0.095 0.000 0.730 24 N CB -1.027 37.494 38.487 0.058 0.000 0.894 24 N HN 0.445 nan 8.380 nan 0.000 0.544 25 Y N 0.325 120.628 120.300 0.005 0.000 2.391 25 Y HA 0.594 5.139 4.550 -0.008 0.000 0.341 25 Y C 0.947 176.835 175.900 -0.019 0.000 0.965 25 Y CA 0.628 58.707 58.100 -0.034 0.000 1.067 25 Y CB 1.133 39.551 38.460 -0.071 0.000 1.199 25 Y HN 0.388 nan 8.280 nan 0.000 0.450 26 G N 2.673 111.312 108.800 -0.268 0.000 2.601 26 G HA2 -0.312 3.643 3.960 -0.007 0.000 0.261 26 G HA3 -0.312 3.643 3.960 -0.007 0.000 0.261 26 G C 0.644 175.513 174.900 -0.051 0.000 1.289 26 G CA -0.058 44.953 45.100 -0.149 0.000 0.920 26 G HN 0.941 nan 8.290 nan 0.000 0.571 27 c N -1.295 117.300 118.600 -0.007 0.000 2.590 27 c HA 0.362 4.927 4.570 -0.007 0.000 0.272 27 c C 2.140 176.059 174.090 -0.284 0.000 1.338 27 c CA 1.451 57.695 56.329 -0.141 0.000 1.746 27 c CB -1.122 41.284 42.510 -0.174 0.000 2.020 27 c HN 0.502 nan 8.230 nan 0.000 0.531 28 Y N -1.018 119.322 120.300 0.068 0.000 2.581 28 Y HA 0.197 4.741 4.550 -0.008 0.000 0.271 28 Y C 1.575 177.557 175.900 0.136 0.000 1.100 28 Y CA -0.120 58.039 58.100 0.097 0.000 1.281 28 Y CB -0.190 38.330 38.460 0.099 0.000 1.237 28 Y HN 0.082 nan 8.280 nan 0.000 0.514 29 c N 2.620 121.394 118.600 0.289 0.000 2.492 29 c HA 0.632 5.198 4.570 -0.007 0.000 0.362 29 c C 1.063 175.276 174.090 0.204 0.000 1.207 29 c CA 0.185 56.667 56.329 0.255 0.000 1.626 29 c CB -1.733 40.905 42.510 0.214 0.000 2.239 29 c HN 0.708 nan 8.230 nan 0.000 0.547 30 G N 2.741 111.666 108.800 0.209 0.000 2.347 30 G HA2 0.107 4.063 3.960 -0.007 0.000 0.341 30 G HA3 0.107 4.063 3.960 -0.007 0.000 0.341 30 G C -0.965 174.014 174.900 0.133 0.000 1.287 30 G CA -1.194 43.998 45.100 0.153 0.000 0.984 30 G HN 0.582 nan 8.290 nan 0.000 0.526 31 L N 1.438 122.713 121.223 0.086 0.000 2.514 31 L HA 0.394 4.729 4.340 -0.007 0.000 0.280 31 L C 1.706 178.608 176.870 0.054 0.000 1.223 31 L CA 1.523 56.401 54.840 0.062 0.000 0.864 31 L CB -0.144 41.931 42.059 0.026 0.000 1.118 31 L HN 2.352 nan 8.230 nan 0.000 0.494 32 G N 2.152 110.994 108.800 0.071 0.000 2.697 32 G HA2 0.168 4.124 3.960 -0.007 0.000 0.240 32 G HA3 0.168 4.124 3.960 -0.007 0.000 0.240 32 G C -0.051 174.847 174.900 -0.004 0.000 1.346 32 G CA -0.449 44.672 45.100 0.035 0.000 0.887 32 G HN 1.409 nan 8.290 nan 0.000 0.569 33 G N -2.282 106.431 108.800 -0.146 0.000 1.950 33 G HA2 0.656 4.611 3.960 -0.007 0.000 0.231 33 G HA3 0.656 4.611 3.960 -0.007 0.000 0.231 33 G C -0.782 173.736 174.900 -0.637 0.000 1.685 33 G CA 0.953 45.714 45.100 -0.566 0.000 0.922 33 G HN 1.840 nan 8.290 nan 0.000 0.717 34 S N -0.332 114.840 115.700 -0.881 0.000 2.565 34 S HA 0.998 5.464 4.470 -0.007 0.000 0.269 34 S C 0.476 174.931 174.600 -0.241 0.000 1.153 34 S CA 0.983 58.991 58.200 -0.320 0.000 0.835 34 S CB 1.583 64.688 63.200 -0.158 0.000 1.122 34 S HN 2.724 nan 8.310 nan 0.000 0.462 35 G N 1.332 110.144 108.800 0.021 0.000 2.698 35 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.225 35 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.225 35 G C -0.522 174.498 174.900 0.201 0.000 1.345 35 G CA -0.293 44.843 45.100 0.060 0.000 0.871 35 G HN 0.927 nan 8.290 nan 0.000 0.540 36 T N 3.935 118.565 114.554 0.127 0.000 2.817 36 T HA 0.558 4.904 4.350 -0.007 0.000 0.293 36 T C -1.927 172.873 174.700 0.167 0.000 0.964 36 T CA -0.271 61.907 62.100 0.131 0.000 1.085 36 T CB 1.381 70.282 68.868 0.055 0.000 0.921 36 T HN 0.562 nan 8.240 nan 0.000 0.502 37 P HA 0.041 nan 4.420 nan 0.000 0.266 37 P C 1.219 178.544 177.300 0.042 0.000 1.195 37 P CA -0.252 62.952 63.100 0.173 0.000 0.768 37 P CB 0.478 32.212 31.700 0.055 0.000 0.838 38 V N -0.727 119.167 119.914 -0.033 0.000 2.871 38 V HA 0.007 4.122 4.120 -0.007 0.000 0.256 38 V C 0.481 176.503 176.094 -0.119 0.000 1.082 38 V CA 1.533 63.713 62.300 -0.199 0.000 1.105 38 V CB -1.094 30.387 31.823 -0.570 0.000 0.713 38 V HN 0.621 nan 8.190 nan 0.000 0.473 39 D N -2.661 117.746 120.400 0.010 0.000 2.838 39 D HA 0.173 4.809 4.640 -0.007 0.000 0.334 39 D C 0.261 176.623 176.300 0.103 0.000 1.315 39 D CA -0.140 53.922 54.000 0.103 0.000 0.917 39 D CB 0.041 40.976 40.800 0.225 0.000 1.435 39 D HN -0.103 nan 8.370 nan 0.000 0.517 40 D N -0.639 119.821 120.400 0.101 0.000 2.178 40 D HA -0.078 4.557 4.640 -0.007 0.000 0.202 40 D C 1.897 178.248 176.300 0.084 0.000 0.974 40 D CA 0.757 54.803 54.000 0.078 0.000 0.841 40 D CB 0.190 41.031 40.800 0.069 0.000 0.953 40 D HN 0.206 nan 8.370 nan 0.000 0.478 41 L N 1.594 122.869 121.223 0.087 0.000 2.046 41 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 41 L C 1.704 178.612 176.870 0.063 0.000 1.077 41 L CA 1.850 56.694 54.840 0.007 0.000 0.747 41 L CB -0.693 41.247 42.059 -0.198 0.000 0.896 41 L HN -0.198 nan 8.230 nan 0.000 0.432 42 D N -0.717 119.784 120.400 0.168 0.000 2.144 42 D HA -0.195 4.440 4.640 -0.007 0.000 0.199 42 D C 2.299 178.665 176.300 0.110 0.000 0.984 42 D CA 0.754 54.879 54.000 0.209 0.000 0.834 42 D CB -0.054 40.875 40.800 0.215 0.000 0.955 42 D HN 0.220 nan 8.370 nan 0.000 0.465 43 R N -0.182 120.350 120.500 0.053 0.000 2.115 43 R HA -0.068 4.268 4.340 -0.007 0.000 0.230 43 R C 2.281 178.587 176.300 0.010 0.000 1.111 43 R CA 0.664 56.749 56.100 -0.025 0.000 0.976 43 R CB -0.590 29.700 30.300 -0.016 0.000 0.870 43 R HN 0.304 nan 8.270 nan 0.000 0.445 44 c N -0.497 118.162 118.600 0.099 0.000 2.413 44 c HA -0.154 4.411 4.570 -0.007 0.000 0.276 44 c C 2.905 177.123 174.090 0.214 0.000 1.248 44 c CA 0.452 56.882 56.329 0.168 0.000 1.742 44 c CB -1.048 41.677 42.510 0.358 0.000 2.017 44 c HN 0.587 nan 8.230 nan 0.000 0.481 45 c N -0.195 118.572 118.600 0.277 0.000 2.440 45 c HA -0.125 4.440 4.570 -0.007 0.000 0.278 45 c C 2.789 176.977 174.090 0.162 0.000 1.295 45 c CA 1.052 57.567 56.329 0.310 0.000 1.738 45 c CB -1.542 41.167 42.510 0.331 0.000 1.987 45 c HN 0.693 nan 8.230 nan 0.000 0.492 46 Q N 0.663 120.421 119.800 -0.070 0.000 2.079 46 Q HA -0.185 4.151 4.340 -0.007 0.000 0.200 46 Q C 2.028 177.921 176.000 -0.178 0.000 0.974 46 Q CA 2.052 57.602 55.803 -0.421 0.000 0.840 46 Q CB -0.191 28.020 28.738 -0.879 0.000 0.898 46 Q HN 0.608 nan 8.270 nan 0.000 0.430 47 T N 0.410 114.905 114.554 -0.099 0.000 2.746 47 T HA -0.204 4.142 4.350 -0.007 0.000 0.267 47 T C 1.575 176.242 174.700 -0.055 0.000 1.039 47 T CA 1.404 63.464 62.100 -0.067 0.000 1.142 47 T CB -0.492 68.347 68.868 -0.048 0.000 0.866 47 T HN 0.468 nan 8.240 nan 0.000 0.444 48 H N 1.039 120.031 119.070 -0.129 0.000 2.319 48 H HA -0.122 4.430 4.556 -0.007 0.000 0.299 48 H C 1.793 176.962 175.328 -0.264 0.000 1.092 48 H CA 1.750 57.658 56.048 -0.233 0.000 1.302 48 H CB -0.082 29.543 29.762 -0.229 0.000 1.373 48 H HN 0.231 nan 8.280 nan 0.000 0.497 49 D N 0.247 120.557 120.400 -0.150 0.000 2.117 49 D HA -0.131 4.505 4.640 -0.007 0.000 0.197 49 D C 1.961 178.218 176.300 -0.071 0.000 0.987 49 D CA 0.732 54.670 54.000 -0.103 0.000 0.829 49 D CB -0.339 40.541 40.800 0.134 0.000 0.961 49 D HN 0.384 nan 8.370 nan 0.000 0.460 50 N N -0.159 118.510 118.700 -0.052 0.000 2.244 50 N HA -0.106 4.630 4.740 -0.007 0.000 0.183 50 N C 1.853 177.365 175.510 0.002 0.000 1.016 50 N CA 0.274 53.315 53.050 -0.015 0.000 0.866 50 N CB -0.598 37.875 38.487 -0.024 0.000 0.980 50 N HN 0.214 nan 8.380 nan 0.000 0.430 51 c N 0.579 119.152 118.600 -0.045 0.000 2.429 51 c HA -0.117 4.448 4.570 -0.007 0.000 0.277 51 c C 2.378 176.592 174.090 0.206 0.000 1.262 51 c CA 0.392 56.750 56.329 0.048 0.000 1.733 51 c CB -1.287 41.158 42.510 -0.109 0.000 2.010 51 c HN 0.369 nan 8.230 nan 0.000 0.483 52 Y N 1.675 121.856 120.300 -0.199 0.000 2.224 52 Y HA -0.079 4.467 4.550 -0.006 0.000 0.289 52 Y C 2.512 178.325 175.900 -0.145 0.000 1.146 52 Y CA 1.126 59.097 58.100 -0.215 0.000 1.182 52 Y CB -0.826 37.424 38.460 -0.349 0.000 0.983 52 Y HN 0.450 nan 8.280 nan 0.000 0.524 53 K N -0.171 120.268 120.400 0.065 0.000 2.097 53 K HA -0.230 4.085 4.320 -0.007 0.000 0.206 53 K C 2.044 178.625 176.600 -0.032 0.000 1.049 53 K CA 1.481 57.775 56.287 0.011 0.000 0.933 53 K CB -0.294 32.220 32.500 0.024 0.000 0.717 53 K HN 0.262 nan 8.250 nan 0.000 0.442 54 Q N 1.356 121.153 119.800 -0.005 0.000 2.084 54 Q HA -0.079 4.256 4.340 -0.007 0.000 0.202 54 Q C 1.937 177.776 176.000 -0.268 0.000 0.978 54 Q CA 1.777 57.538 55.803 -0.070 0.000 0.844 54 Q CB -0.283 28.483 28.738 0.047 0.000 0.898 54 Q HN 0.293 nan 8.270 nan 0.000 0.426 55 A N 0.612 123.285 122.820 -0.245 0.000 1.978 55 A HA -0.191 4.124 4.320 -0.007 0.000 0.220 55 A C 1.929 179.315 177.584 -0.331 0.000 1.170 55 A CA 1.590 53.337 52.037 -0.484 0.000 0.636 55 A CB -0.476 18.423 19.000 -0.167 0.000 0.810 55 A HN 0.348 nan 8.150 nan 0.000 0.448 56 K N -0.891 119.381 120.400 -0.214 0.000 2.442 56 K HA -0.057 4.258 4.320 -0.007 0.000 0.198 56 K C 1.417 177.928 176.600 -0.149 0.000 1.042 56 K CA 1.115 57.304 56.287 -0.163 0.000 0.958 56 K CB -0.010 32.421 32.500 -0.115 0.000 0.766 56 K HN 0.287 nan 8.250 nan 0.000 0.474 57 K N 0.319 120.613 120.400 -0.176 0.000 2.379 57 K HA 0.170 4.485 4.320 -0.007 0.000 0.194 57 K C 0.265 176.761 176.600 -0.173 0.000 1.031 57 K CA -0.039 56.161 56.287 -0.146 0.000 1.037 57 K CB 0.374 32.795 32.500 -0.133 0.000 0.824 57 K HN -0.025 nan 8.250 nan 0.000 0.516 58 L N 1.506 122.579 121.223 -0.249 0.000 2.410 58 L HA -0.029 4.307 4.340 -0.007 0.000 0.273 58 L C 1.149 177.926 176.870 -0.155 0.000 1.152 58 L CA -0.117 54.576 54.840 -0.245 0.000 0.855 58 L CB 0.742 42.593 42.059 -0.345 0.000 1.129 58 L HN 0.166 nan 8.230 nan 0.000 0.463 59 D N 1.123 121.453 120.400 -0.117 0.000 2.104 59 D HA -0.185 4.451 4.640 -0.007 0.000 0.194 59 D C 1.999 178.254 176.300 -0.074 0.000 0.994 59 D CA 1.901 55.853 54.000 -0.080 0.000 0.830 59 D CB 0.351 41.114 40.800 -0.062 0.000 0.959 59 D HN 0.660 nan 8.370 nan 0.000 0.452 60 S N -0.748 114.905 115.700 -0.078 0.000 2.365 60 S HA -0.237 4.228 4.470 -0.007 0.000 0.225 60 S C 2.527 177.088 174.600 -0.065 0.000 1.039 60 S CA 1.383 59.547 58.200 -0.061 0.000 1.033 60 S CB -1.114 62.057 63.200 -0.049 0.000 0.887 60 S HN 0.427 nan 8.310 nan 0.000 0.447 61 c N 1.702 120.243 118.600 -0.097 0.000 2.457 61 c HA 0.124 4.689 4.570 -0.007 0.000 0.278 61 c C 2.826 176.871 174.090 -0.076 0.000 1.309 61 c CA 0.615 56.888 56.329 -0.093 0.000 1.735 61 c CB -1.025 41.401 42.510 -0.140 0.000 1.992 61 c HN 0.593 nan 8.230 nan 0.000 0.493 62 K N 1.249 121.601 120.400 -0.080 0.000 2.026 62 K HA -0.134 4.182 4.320 -0.007 0.000 0.208 62 K C 2.018 178.593 176.600 -0.042 0.000 1.048 62 K CA 1.732 57.982 56.287 -0.060 0.000 0.929 62 K CB -0.370 32.093 32.500 -0.061 0.000 0.713 62 K HN 0.522 nan 8.250 nan 0.000 0.439 63 V N -0.511 119.380 119.914 -0.040 0.000 2.490 63 V HA -0.138 3.977 4.120 -0.007 0.000 0.250 63 V C 1.638 177.719 176.094 -0.022 0.000 1.061 63 V CA 1.540 63.824 62.300 -0.027 0.000 1.064 63 V CB -0.601 31.208 31.823 -0.024 0.000 0.670 63 V HN 0.219 nan 8.190 nan 0.000 0.461 64 L N 0.615 121.823 121.223 -0.024 0.000 2.552 64 L HA 0.190 4.525 4.340 -0.007 0.000 0.227 64 L C 1.819 178.680 176.870 -0.014 0.000 1.146 64 L CA 1.003 55.834 54.840 -0.015 0.000 0.858 64 L CB 0.187 42.237 42.059 -0.016 0.000 0.969 64 L HN 0.413 nan 8.230 nan 0.000 0.451 65 V N 0.375 120.276 119.914 -0.021 0.000 5.487 65 V HA -0.321 3.794 4.120 -0.007 0.000 0.302 65 V C 0.062 176.145 176.094 -0.019 0.000 0.511 65 V CA 0.721 63.010 62.300 -0.018 0.000 0.684 65 V CB -1.584 30.233 31.823 -0.010 0.000 0.458 65 V HN 0.565 nan 8.190 nan 0.000 1.195 66 D N 1.801 122.181 120.400 -0.033 0.000 2.339 66 D HA 0.368 5.004 4.640 -0.007 0.000 0.245 66 D C 0.161 176.425 176.300 -0.060 0.000 1.115 66 D CA 0.246 54.222 54.000 -0.040 0.000 0.917 66 D CB 0.655 41.419 40.800 -0.058 0.000 1.192 66 D HN 0.658 nan 8.370 nan 0.000 0.428 67 N N 2.495 121.162 118.700 -0.054 0.000 2.442 67 N HA 0.207 4.942 4.740 -0.007 0.000 0.274 67 N C -2.127 173.280 175.510 -0.172 0.000 1.002 67 N CA -1.910 51.094 53.050 -0.076 0.000 0.910 67 N CB 2.115 40.617 38.487 0.025 0.000 1.244 67 N HN 0.150 nan 8.380 nan 0.000 0.492 68 P HA -0.112 nan 4.420 nan 0.000 0.218 68 P C 0.806 177.791 177.300 -0.525 0.000 1.148 68 P CA 1.174 63.877 63.100 -0.661 0.000 0.822 68 P CB 0.065 30.984 31.700 -1.301 0.000 0.784 69 Y N 0.486 120.691 120.300 -0.159 0.000 2.352 69 Y HA -0.072 4.474 4.550 -0.008 0.000 0.292 69 Y C 2.244 178.169 175.900 0.041 0.000 1.136 69 Y CA 1.492 59.608 58.100 0.027 0.000 1.227 69 Y CB -1.533 36.976 38.460 0.081 0.000 0.991 69 Y HN 0.132 nan 8.280 nan 0.000 0.545 70 T N -3.690 110.950 114.554 0.144 0.000 3.044 70 T HA 0.070 4.416 4.350 -0.007 0.000 0.260 70 T C 0.578 175.320 174.700 0.069 0.000 1.019 70 T CA -0.431 61.743 62.100 0.123 0.000 0.921 70 T CB -0.386 68.551 68.868 0.115 0.000 1.053 70 T HN 0.097 nan 8.240 nan 0.000 0.533 71 N N 2.683 121.395 118.700 0.020 0.000 2.292 71 N HA -0.092 4.643 4.740 -0.007 0.000 0.258 71 N C -0.313 175.196 175.510 -0.002 0.000 1.261 71 N CA 0.457 53.525 53.050 0.029 0.000 0.845 71 N CB 0.134 38.650 38.487 0.047 0.000 1.064 71 N HN 0.437 nan 8.380 nan 0.000 0.471 72 N N 3.608 122.329 118.700 0.035 0.000 2.714 72 N HA -0.010 4.726 4.740 -0.007 0.000 0.298 72 N C -0.586 174.929 175.510 0.008 0.000 1.298 72 N CA -0.489 52.571 53.050 0.016 0.000 1.007 72 N CB 0.183 38.734 38.487 0.107 0.000 1.318 72 N HN 0.469 nan 8.380 nan 0.000 0.516 73 Y N -0.929 119.392 120.300 0.035 0.000 2.385 73 Y HA 0.285 4.830 4.550 -0.008 0.000 0.346 73 Y C 0.092 176.042 175.900 0.083 0.000 1.270 73 Y CA -0.660 57.464 58.100 0.039 0.000 1.472 73 Y CB 0.266 38.725 38.460 -0.000 0.000 1.354 73 Y HN -0.184 nan 8.280 nan 0.000 0.611 74 S N 1.730 117.639 115.700 0.348 0.000 2.537 74 S HA 0.601 5.067 4.470 -0.007 0.000 0.301 74 S C -1.356 173.495 174.600 0.418 0.000 1.092 74 S CA -0.677 57.690 58.200 0.279 0.000 1.048 74 S CB 0.914 64.210 63.200 0.160 0.000 1.053 74 S HN 0.779 nan 8.310 nan 0.000 0.501 75 Y N -0.633 119.770 120.300 0.172 0.000 2.625 75 Y HA 0.805 5.351 4.550 -0.007 0.000 0.338 75 Y C -0.796 175.161 175.900 0.096 0.000 1.123 75 Y CA -1.077 57.106 58.100 0.139 0.000 1.046 75 Y CB 0.927 39.496 38.460 0.181 0.000 1.299 75 Y HN 0.640 nan 8.280 nan 0.000 0.464 76 S N 1.228 116.846 115.700 -0.137 0.000 2.569 76 S HA 0.682 5.148 4.470 -0.007 0.000 0.280 76 S C -1.649 172.950 174.600 -0.002 0.000 1.111 76 S CA -0.708 57.361 58.200 -0.217 0.000 0.887 76 S CB 1.437 64.583 63.200 -0.089 0.000 1.095 76 S HN 1.326 nan 8.310 nan 0.000 0.476 77 c N 3.090 121.679 118.600 -0.019 0.000 2.369 77 c HA 0.914 5.479 4.570 -0.007 0.000 0.322 77 c C -0.603 173.509 174.090 0.037 0.000 1.258 77 c CA 0.093 56.470 56.329 0.080 0.000 1.487 77 c CB 0.156 42.750 42.510 0.139 0.000 2.165 77 c HN 1.154 nan 8.230 nan 0.000 0.483 78 S N 4.609 120.332 115.700 0.039 0.000 2.572 78 S HA 0.526 4.992 4.470 -0.007 0.000 0.274 78 S C -0.537 174.079 174.600 0.027 0.000 1.150 78 S CA -0.661 57.554 58.200 0.026 0.000 0.944 78 S CB 1.169 64.378 63.200 0.015 0.000 1.071 78 S HN 0.942 nan 8.310 nan 0.000 0.479 79 N N 1.940 120.654 118.700 0.024 0.000 2.721 79 N HA -0.226 4.509 4.740 -0.007 0.000 0.249 79 N C -0.240 175.284 175.510 0.024 0.000 1.072 79 N CA 1.275 54.338 53.050 0.021 0.000 0.710 79 N CB -2.202 36.294 38.487 0.015 0.000 0.993 79 N HN 1.021 nan 8.380 nan 0.000 0.547 80 N N -2.066 116.653 118.700 0.032 0.000 2.776 80 N HA -0.204 4.531 4.740 -0.007 0.000 0.250 80 N C -1.179 174.350 175.510 0.031 0.000 1.112 80 N CA 1.169 54.239 53.050 0.034 0.000 0.733 80 N CB -0.281 38.221 38.487 0.026 0.000 1.097 80 N HN 0.437 nan 8.380 nan 0.000 0.558 81 E N 0.386 120.607 120.200 0.036 0.000 2.199 81 E HA 0.450 4.795 4.350 -0.007 0.000 0.269 81 E C -0.115 176.520 176.600 0.058 0.000 0.899 81 E CA -0.609 55.810 56.400 0.033 0.000 0.772 81 E CB 1.637 31.350 29.700 0.022 0.000 1.155 81 E HN 0.196 nan 8.360 nan 0.000 0.408 82 I N 1.598 122.202 120.570 0.056 0.000 2.359 82 I HA 0.264 4.430 4.170 -0.007 0.000 0.294 82 I C 0.145 176.307 176.117 0.076 0.000 0.987 82 I CA -0.270 61.094 61.300 0.106 0.000 1.225 82 I CB 1.511 39.554 38.000 0.073 0.000 1.366 82 I HN 0.165 nan 8.210 nan 0.000 0.466 83 T N 4.442 119.064 114.554 0.114 0.000 2.824 83 T HA 0.323 4.669 4.350 -0.007 0.000 0.282 83 T C -0.603 174.165 174.700 0.114 0.000 0.993 83 T CA -0.377 61.767 62.100 0.073 0.000 0.967 83 T CB 1.136 70.032 68.868 0.048 0.000 0.960 83 T HN 0.500 nan 8.240 nan 0.000 0.441 84 c N 2.577 121.211 118.600 0.057 0.000 2.369 84 c HA 0.573 5.138 4.570 -0.007 0.000 0.358 84 c C 1.360 175.485 174.090 0.058 0.000 1.274 84 c CA -0.500 55.866 56.329 0.061 0.000 1.935 84 c CB 0.450 42.927 42.510 -0.056 0.000 2.431 84 c HN 0.963 nan 8.230 nan 0.000 0.545 85 S N 2.351 118.108 115.700 0.096 0.000 2.549 85 S HA -0.002 4.464 4.470 -0.007 0.000 0.286 85 S C 1.323 175.951 174.600 0.047 0.000 1.314 85 S CA -0.075 58.167 58.200 0.070 0.000 1.062 85 S CB 0.625 63.880 63.200 0.092 0.000 0.865 85 S HN 0.848 nan 8.310 nan 0.000 0.498 86 S N 3.385 119.104 115.700 0.033 0.000 2.442 86 S HA -0.064 4.401 4.470 -0.007 0.000 0.236 86 S C 1.546 176.163 174.600 0.029 0.000 1.007 86 S CA 0.934 59.148 58.200 0.023 0.000 0.965 86 S CB -0.221 62.990 63.200 0.017 0.000 0.773 86 S HN 0.820 nan 8.310 nan 0.000 0.504 87 E N 1.022 121.245 120.200 0.038 0.000 2.418 87 E HA 0.011 4.356 4.350 -0.007 0.000 0.197 87 E C 0.171 176.800 176.600 0.049 0.000 1.026 87 E CA 0.018 56.442 56.400 0.040 0.000 0.862 87 E CB -0.150 29.577 29.700 0.045 0.000 0.799 87 E HN 0.585 nan 8.360 nan 0.000 0.518 88 N N 2.530 121.265 118.700 0.058 0.000 2.454 88 N HA -0.040 4.696 4.740 -0.007 0.000 0.254 88 N C -0.028 175.510 175.510 0.047 0.000 1.228 88 N CA -0.416 52.675 53.050 0.068 0.000 0.900 88 N CB 0.398 38.927 38.487 0.070 0.000 1.089 88 N HN 0.151 nan 8.380 nan 0.000 0.449 89 N N 1.134 119.863 118.700 0.049 0.000 2.354 89 N HA 0.141 4.877 4.740 -0.007 0.000 0.246 89 N C 0.787 176.317 175.510 0.033 0.000 1.285 89 N CA -0.253 52.818 53.050 0.034 0.000 0.925 89 N CB 0.322 38.826 38.487 0.029 0.000 1.174 89 N HN 0.491 nan 8.380 nan 0.000 0.478 90 A N -0.042 122.792 122.820 0.024 0.000 1.903 90 A HA -0.259 4.056 4.320 -0.007 0.000 0.219 90 A C 2.473 180.083 177.584 0.045 0.000 1.191 90 A CA 2.079 54.133 52.037 0.028 0.000 0.638 90 A CB -1.467 17.540 19.000 0.011 0.000 0.823 90 A HN 0.866 nan 8.150 nan 0.000 0.451 91 c N 0.499 119.112 118.600 0.021 0.000 2.466 91 c HA -0.077 4.489 4.570 -0.007 0.000 0.278 91 c C 2.833 176.955 174.090 0.053 0.000 1.288 91 c CA 1.442 57.780 56.329 0.016 0.000 1.722 91 c CB -1.317 41.179 42.510 -0.022 0.000 2.017 91 c HN 0.788 nan 8.230 nan 0.000 0.488 92 E N 1.219 121.451 120.200 0.054 0.000 2.153 92 E HA -0.111 4.234 4.350 -0.007 0.000 0.194 92 E C 2.143 178.752 176.600 0.014 0.000 0.988 92 E CA 1.490 57.941 56.400 0.085 0.000 0.811 92 E CB -0.517 29.270 29.700 0.145 0.000 0.746 92 E HN 0.649 nan 8.360 nan 0.000 0.466 93 A N 1.092 123.921 122.820 0.014 0.000 1.930 93 A HA -0.112 4.204 4.320 -0.007 0.000 0.217 93 A C 1.983 179.516 177.584 -0.084 0.000 1.175 93 A CA 1.164 53.175 52.037 -0.044 0.000 0.627 93 A CB -0.880 18.115 19.000 -0.008 0.000 0.815 93 A HN 0.417 nan 8.150 nan 0.000 0.443 94 F N 0.697 120.567 119.950 -0.132 0.000 2.134 94 F HA -0.170 4.353 4.527 -0.007 0.000 0.299 94 F C 1.911 177.595 175.800 -0.193 0.000 1.097 94 F CA 1.528 59.443 58.000 -0.140 0.000 1.264 94 F CB -0.017 38.916 39.000 -0.112 0.000 1.001 94 F HN 0.140 nan 8.300 nan 0.000 0.479 95 I N -0.362 120.199 120.570 -0.015 0.000 2.252 95 I HA -0.278 3.888 4.170 -0.007 0.000 0.245 95 I C 2.898 178.739 176.117 -0.459 0.000 1.102 95 I CA 0.951 62.155 61.300 -0.159 0.000 1.385 95 I CB -2.099 35.832 38.000 -0.115 0.000 1.064 95 I HN 0.367 nan 8.210 nan 0.000 0.414 96 c N 1.204 119.349 118.600 -0.759 0.000 2.429 96 c HA -0.204 4.362 4.570 -0.007 0.000 0.277 96 c C 2.787 176.519 174.090 -0.596 0.000 1.262 96 c CA 1.591 57.232 56.329 -1.146 0.000 1.733 96 c CB -1.345 40.572 42.510 -0.988 0.000 2.010 96 c HN 0.579 nan 8.230 nan 0.000 0.483 97 N N -0.458 117.966 118.700 -0.460 0.000 2.188 97 N HA -0.106 4.629 4.740 -0.007 0.000 0.184 97 N C 1.710 176.988 175.510 -0.386 0.000 1.018 97 N CA 2.134 54.950 53.050 -0.389 0.000 0.858 97 N CB -0.455 37.775 38.487 -0.428 0.000 0.989 97 N HN 0.610 nan 8.380 nan 0.000 0.426 98 c N 0.268 118.615 118.600 -0.421 0.000 2.413 98 c HA -0.075 4.490 4.570 -0.007 0.000 0.276 98 c C 2.136 176.107 174.090 -0.199 0.000 1.236 98 c CA 0.704 56.862 56.329 -0.284 0.000 1.735 98 c CB -1.026 41.389 42.510 -0.158 0.000 2.031 98 c HN 0.533 nan 8.230 nan 0.000 0.474 99 D N -0.057 120.176 120.400 -0.278 0.000 2.117 99 D HA -0.103 4.533 4.640 -0.007 0.000 0.198 99 D C 2.311 178.436 176.300 -0.293 0.000 0.982 99 D CA 0.905 54.637 54.000 -0.446 0.000 0.828 99 D CB -0.503 40.060 40.800 -0.395 0.000 0.967 99 D HN 0.461 nan 8.370 nan 0.000 0.464 100 R N 0.491 120.829 120.500 -0.270 0.000 2.070 100 R HA -0.123 4.213 4.340 -0.007 0.000 0.233 100 R C 1.786 177.963 176.300 -0.205 0.000 1.137 100 R CA 1.278 57.254 56.100 -0.207 0.000 0.945 100 R CB -0.016 30.170 30.300 -0.190 0.000 0.845 100 R HN 0.044 nan 8.270 nan 0.000 0.430 101 N N 0.392 118.963 118.700 -0.216 0.000 2.149 101 N HA -0.168 4.567 4.740 -0.007 0.000 0.188 101 N C 1.462 176.828 175.510 -0.241 0.000 1.019 101 N CA 1.621 54.554 53.050 -0.196 0.000 0.857 101 N CB -0.351 38.027 38.487 -0.183 0.000 0.997 101 N HN 0.348 nan 8.380 nan 0.000 0.426 102 A N 0.486 123.112 122.820 -0.325 0.000 1.897 102 A HA 0.137 4.453 4.320 -0.007 0.000 0.215 102 A C 2.298 179.342 177.584 -0.900 0.000 1.181 102 A CA 1.654 53.344 52.037 -0.579 0.000 0.620 102 A CB -0.809 17.757 19.000 -0.723 0.000 0.821 102 A HN 0.293 nan 8.150 nan 0.000 0.443 103 A N -0.112 122.367 122.820 -0.568 0.000 1.933 103 A HA -0.052 4.263 4.320 -0.007 0.000 0.218 103 A C 2.087 179.498 177.584 -0.288 0.000 1.175 103 A CA 1.484 53.233 52.037 -0.480 0.000 0.628 103 A CB -0.553 18.309 19.000 -0.231 0.000 0.814 103 A HN 0.500 nan 8.150 nan 0.000 0.444 104 I N -1.326 119.113 120.570 -0.218 0.000 2.233 104 I HA -0.251 3.915 4.170 -0.007 0.000 0.243 104 I C 2.650 178.715 176.117 -0.087 0.000 1.093 104 I CA 0.964 62.192 61.300 -0.119 0.000 1.380 104 I CB -0.454 37.486 38.000 -0.100 0.000 1.067 104 I HN 0.512 nan 8.210 nan 0.000 0.413 105 c N 1.007 119.531 118.600 -0.127 0.000 2.398 105 c HA -0.242 4.323 4.570 -0.007 0.000 0.276 105 c C 2.855 177.003 174.090 0.096 0.000 1.222 105 c CA 0.847 57.158 56.329 -0.030 0.000 1.746 105 c CB -1.066 41.414 42.510 -0.050 0.000 2.039 105 c HN 0.433 nan 8.230 nan 0.000 0.470 106 F N 2.034 121.888 119.950 -0.160 0.000 2.120 106 F HA -0.123 4.402 4.527 -0.004 0.000 0.300 106 F C 2.880 178.606 175.800 -0.123 0.000 1.095 106 F CA 1.878 59.736 58.000 -0.236 0.000 1.249 106 F CB -1.577 37.094 39.000 -0.548 0.000 0.995 106 F HN 0.432 nan 8.300 nan 0.000 0.480 107 S N -1.046 114.708 115.700 0.090 0.000 2.515 107 S HA -0.068 4.398 4.470 -0.007 0.000 0.231 107 S C 1.515 176.150 174.600 0.058 0.000 0.987 107 S CA 0.570 58.806 58.200 0.061 0.000 0.936 107 S CB -0.130 63.082 63.200 0.020 0.000 0.766 107 S HN 0.122 nan 8.310 nan 0.000 0.528 108 K N 1.402 121.836 120.400 0.057 0.000 2.358 108 K HA 0.356 4.672 4.320 -0.007 0.000 0.200 108 K C 0.366 177.001 176.600 0.058 0.000 1.030 108 K CA 0.121 56.436 56.287 0.045 0.000 1.097 108 K CB 0.846 33.362 32.500 0.027 0.000 0.862 108 K HN 0.550 nan 8.250 nan 0.000 0.534 109 V N -0.936 119.027 119.914 0.081 0.000 2.960 109 V HA 0.655 4.771 4.120 -0.007 0.000 0.315 109 V C -2.735 173.421 176.094 0.104 0.000 1.087 109 V CA -2.619 59.731 62.300 0.083 0.000 0.982 109 V CB 1.600 33.472 31.823 0.083 0.000 1.039 109 V HN -0.163 nan 8.190 nan 0.000 0.437 110 P HA 0.265 nan 4.420 nan 0.000 0.269 110 P C -1.598 175.804 177.300 0.170 0.000 1.215 110 P CA 0.184 63.359 63.100 0.126 0.000 0.780 110 P CB 0.094 31.854 31.700 0.101 0.000 0.898 111 Y N 1.785 122.116 120.300 0.051 0.000 2.334 111 Y HA 0.321 4.863 4.550 -0.013 0.000 0.336 111 Y C -0.284 175.686 175.900 0.116 0.000 0.960 111 Y CA -0.570 57.563 58.100 0.055 0.000 1.164 111 Y CB 0.804 39.257 38.460 -0.012 0.000 1.155 111 Y HN 0.242 nan 8.280 nan 0.000 0.478 112 N N 7.138 125.861 118.700 0.037 0.000 2.609 112 N HA 0.079 4.815 4.740 -0.007 0.000 0.234 112 N C 0.667 176.072 175.510 -0.174 0.000 1.001 112 N CA -0.326 52.692 53.050 -0.054 0.000 0.926 112 N CB 1.374 39.762 38.487 -0.165 0.000 1.130 112 N HN 0.791 nan 8.380 nan 0.000 0.510 113 K N 1.701 122.107 120.400 0.009 0.000 2.360 113 K HA -0.146 4.169 4.320 -0.007 0.000 0.201 113 K C 0.972 177.502 176.600 -0.116 0.000 1.046 113 K CA 1.137 57.459 56.287 0.057 0.000 0.940 113 K CB 0.207 32.831 32.500 0.206 0.000 0.748 113 K HN 0.362 nan 8.250 nan 0.000 0.465 114 E N 1.266 121.322 120.200 -0.239 0.000 2.347 114 E HA -0.191 4.154 4.350 -0.007 0.000 0.196 114 E C 0.709 177.162 176.600 -0.244 0.000 1.008 114 E CA 1.116 57.367 56.400 -0.249 0.000 0.852 114 E CB -0.525 29.017 29.700 -0.263 0.000 0.783 114 E HN 0.697 nan 8.360 nan 0.000 0.505 115 H N 0.319 119.153 119.070 -0.393 0.000 2.539 115 H HA 0.169 4.724 4.556 -0.001 0.000 0.269 115 H C 0.323 175.160 175.328 -0.818 0.000 0.980 115 H CA -0.347 55.319 56.048 -0.635 0.000 1.152 115 H CB 0.479 29.719 29.762 -0.870 0.000 1.407 115 H HN -0.065 nan 8.280 nan 0.000 0.564 116 K N 1.237 121.370 120.400 -0.446 0.000 2.322 116 K HA 0.010 4.325 4.320 -0.007 0.000 0.283 116 K C -0.279 176.246 176.600 -0.125 0.000 1.042 116 K CA -0.131 56.012 56.287 -0.241 0.000 0.958 116 K CB 0.197 32.684 32.500 -0.022 0.000 0.984 116 K HN 0.203 nan 8.250 nan 0.000 0.473 117 N N 2.024 120.677 118.700 -0.079 0.000 2.727 117 N HA -0.211 4.525 4.740 -0.007 0.000 0.251 117 N C -0.857 174.614 175.510 -0.066 0.000 1.040 117 N CA 0.250 53.272 53.050 -0.047 0.000 0.712 117 N CB -0.867 37.605 38.487 -0.024 0.000 0.912 117 N HN 0.477 nan 8.380 nan 0.000 0.545 118 L N 0.182 121.348 121.223 -0.094 0.000 2.467 118 L HA 0.091 4.427 4.340 -0.007 0.000 0.270 118 L C 0.835 177.666 176.870 -0.064 0.000 1.205 118 L CA 0.280 55.066 54.840 -0.090 0.000 0.828 118 L CB 0.458 42.442 42.059 -0.126 0.000 1.101 118 L HN 0.292 nan 8.230 nan 0.000 0.479 119 D N 2.879 123.246 120.400 -0.054 0.000 2.312 119 D HA -0.003 4.632 4.640 -0.007 0.000 0.252 119 D C 0.488 176.756 176.300 -0.054 0.000 1.150 119 D CA -0.441 53.532 54.000 -0.044 0.000 0.870 119 D CB 1.279 42.059 40.800 -0.034 0.000 1.153 119 D HN 0.345 nan 8.370 nan 0.000 0.457 120 K N 2.989 123.357 120.400 -0.053 0.000 2.519 120 K HA -0.118 4.197 4.320 -0.007 0.000 0.196 120 K C 1.359 177.926 176.600 -0.055 0.000 1.041 120 K CA 0.579 56.828 56.287 -0.063 0.000 0.954 120 K CB -0.003 32.460 32.500 -0.062 0.000 0.774 120 K HN 0.413 nan 8.250 nan 0.000 0.480 121 K N 0.440 120.814 120.400 -0.043 0.000 2.439 121 K HA -0.032 4.283 4.320 -0.007 0.000 0.197 121 K C 0.868 177.446 176.600 -0.036 0.000 1.041 121 K CA 0.714 56.980 56.287 -0.035 0.000 0.970 121 K CB -0.046 32.438 32.500 -0.026 0.000 0.773 121 K HN 0.235 nan 8.250 nan 0.000 0.479 122 N N -0.752 117.921 118.700 -0.046 0.000 2.322 122 N HA 0.048 4.783 4.740 -0.007 0.000 0.194 122 N C -0.591 174.887 175.510 -0.054 0.000 1.126 122 N CA -0.161 52.861 53.050 -0.047 0.000 0.845 122 N CB 0.378 38.831 38.487 -0.057 0.000 0.976 122 N HN 0.045 nan 8.380 nan 0.000 0.475 123 c N 0.000 118.565 118.600 -0.059 0.000 2.653 123 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 123 c CA 0.000 56.289 56.329 -0.067 0.000 1.963 123 c CB 0.000 42.439 42.510 -0.118 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568