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 2p9m_1_C DATA FIRST_RESID 4 DATA SEQUENCE TLKNIKVKDV XTKNVITAKR HEGVVEAFEK XLKYKISSLP VIDDENKVIG DATA SEQUENCE IVTTTDIGYN LIRDKYTLET TIGDVXTKDV ITIHEDASIL EAIKKXDISG DATA SEQUENCE XXXXXINQLP VVDKNNKLVG IISDGDIIRT ISKI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.702 174.700 0.003 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.869 68.868 0.002 0.000 0.612 5 L N 0.812 122.037 121.223 0.003 0.000 2.353 5 L HA 0.186 4.526 4.340 -0.000 0.000 0.220 5 L C 2.646 179.519 176.870 0.004 0.000 1.133 5 L CA 1.225 56.067 54.840 0.004 0.000 0.798 5 L CB -0.537 41.525 42.059 0.004 0.000 0.922 5 L HN 0.186 nan 8.230 nan 0.000 0.445 6 K N 0.093 120.496 120.400 0.004 0.000 2.155 6 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 6 K C 1.276 177.878 176.600 0.004 0.000 1.052 6 K CA 0.714 57.003 56.287 0.004 0.000 0.948 6 K CB 0.139 32.641 32.500 0.003 0.000 0.728 6 K HN 0.337 nan 8.250 nan 0.000 0.448 7 N N 0.549 119.251 118.700 0.004 0.000 2.268 7 N HA 0.105 4.845 4.740 -0.000 0.000 0.204 7 N C -0.551 174.962 175.510 0.004 0.000 1.124 7 N CA 0.328 53.380 53.050 0.003 0.000 0.838 7 N CB 0.682 39.170 38.487 0.002 0.000 0.994 7 N HN 0.107 nan 8.380 nan 0.000 0.489 8 I N 1.138 121.711 120.570 0.005 0.000 2.378 8 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 8 I C 0.021 176.142 176.117 0.007 0.000 0.992 8 I CA -0.677 60.626 61.300 0.005 0.000 1.154 8 I CB 1.741 39.743 38.000 0.005 0.000 1.315 8 I HN -0.357 nan 8.210 nan 0.000 0.448 9 K N 4.270 124.675 120.400 0.008 0.000 2.234 9 K HA 0.245 4.565 4.320 -0.000 0.000 0.282 9 K C 0.960 177.566 176.600 0.011 0.000 1.039 9 K CA -0.503 55.791 56.287 0.011 0.000 0.928 9 K CB 2.029 34.536 32.500 0.012 0.000 1.039 9 K HN 0.393 nan 8.250 nan 0.000 0.470 10 V N 3.764 123.686 119.914 0.014 0.000 2.313 10 V HA -0.372 3.747 4.120 -0.000 0.000 0.253 10 V C 2.296 178.396 176.094 0.011 0.000 1.070 10 V CA 2.361 64.668 62.300 0.013 0.000 1.057 10 V CB -0.688 31.145 31.823 0.017 0.000 0.653 10 V HN 0.855 nan 8.190 nan 0.000 0.450 11 K N -0.148 120.261 120.400 0.014 0.000 2.280 11 K HA -0.197 4.123 4.320 -0.000 0.000 0.202 11 K C 1.197 177.801 176.600 0.007 0.000 1.047 11 K CA 1.995 58.289 56.287 0.011 0.000 0.942 11 K CB -0.251 32.257 32.500 0.014 0.000 0.739 11 K HN 0.447 nan 8.250 nan 0.000 0.457 12 D N 0.705 121.109 120.400 0.007 0.000 2.350 12 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 12 D C 0.523 176.826 176.300 0.003 0.000 1.031 12 D CA 0.168 54.171 54.000 0.004 0.000 0.861 12 D CB 0.475 41.278 40.800 0.005 0.000 0.926 12 D HN 0.034 nan 8.370 nan 0.000 0.520 16 K N 1.214 121.608 120.400 -0.010 0.000 2.056 16 K HA 0.179 4.499 4.320 -0.000 0.000 0.205 16 K C 0.881 177.471 176.600 -0.016 0.000 1.035 16 K CA 0.452 56.732 56.287 -0.011 0.000 0.955 16 K CB 0.123 32.617 32.500 -0.009 0.000 0.769 16 K HN 0.256 nan 8.250 nan 0.000 0.447 17 N N 1.749 120.436 118.700 -0.021 0.000 2.597 17 N HA 0.032 4.772 4.740 -0.000 0.000 0.269 17 N C -0.772 174.716 175.510 -0.037 0.000 1.204 17 N CA -0.029 53.004 53.050 -0.028 0.000 0.947 17 N CB 0.309 38.778 38.487 -0.030 0.000 1.258 17 N HN -0.049 nan 8.380 nan 0.000 0.508 18 V N 1.291 121.186 119.914 -0.031 0.000 2.726 18 V HA -0.101 4.019 4.120 -0.000 0.000 0.304 18 V C 0.474 176.540 176.094 -0.046 0.000 1.115 18 V CA 0.082 62.362 62.300 -0.034 0.000 1.264 18 V CB 0.066 31.875 31.823 -0.025 0.000 0.867 18 V HN 0.225 nan 8.190 nan 0.000 0.498 19 I N 7.277 127.812 120.570 -0.058 0.000 2.496 19 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 19 I C 0.725 176.813 176.117 -0.048 0.000 1.080 19 I CA 0.214 61.469 61.300 -0.075 0.000 1.404 19 I CB 1.060 38.994 38.000 -0.110 0.000 1.403 19 I HN 0.857 nan 8.210 nan 0.000 0.539 20 T N 2.498 117.024 114.554 -0.047 0.000 2.888 20 T HA 0.880 5.229 4.350 -0.000 0.000 0.288 20 T C -0.583 174.095 174.700 -0.037 0.000 1.063 20 T CA -0.904 61.175 62.100 -0.034 0.000 1.010 20 T CB 2.111 70.962 68.868 -0.029 0.000 1.214 20 T HN 0.704 nan 8.240 nan 0.000 0.533 21 A N 0.897 123.695 122.820 -0.037 0.000 2.413 21 A HA 0.815 5.134 4.320 -0.000 0.000 0.307 21 A C -0.652 176.891 177.584 -0.069 0.000 1.087 21 A CA -0.976 51.028 52.037 -0.056 0.000 0.750 21 A CB 1.435 20.406 19.000 -0.048 0.000 1.296 21 A HN 0.731 nan 8.150 nan 0.000 0.423 22 K N 0.443 120.765 120.400 -0.129 0.000 2.208 22 K HA 0.307 4.627 4.320 -0.000 0.000 0.247 22 K C 0.923 177.405 176.600 -0.196 0.000 0.953 22 K CA -0.680 55.525 56.287 -0.137 0.000 0.837 22 K CB 1.923 34.339 32.500 -0.140 0.000 1.131 22 K HN 0.852 nan 8.250 nan 0.000 0.431 23 R N 1.335 121.792 120.500 -0.071 0.000 2.237 23 R HA -0.089 4.250 4.340 -0.000 0.000 0.219 23 R C 1.439 177.717 176.300 -0.038 0.000 1.080 23 R CA 1.435 57.512 56.100 -0.038 0.000 0.995 23 R CB -0.306 30.005 30.300 0.019 0.000 0.875 23 R HN 0.674 nan 8.270 nan 0.000 0.462 24 H N 0.947 120.009 119.070 -0.013 0.000 2.563 24 H HA 0.110 4.666 4.556 0.000 0.000 0.264 24 H C -0.187 175.131 175.328 -0.016 0.000 0.957 24 H CA -0.024 56.016 56.048 -0.014 0.000 1.173 24 H CB 0.007 29.763 29.762 -0.010 0.000 1.420 24 H HN 0.497 nan 8.280 nan 0.000 0.551 25 E N 1.805 121.746 120.200 -0.430 0.000 2.318 25 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 25 E C 0.100 176.629 176.600 -0.119 0.000 1.069 25 E CA -0.812 55.443 56.400 -0.243 0.000 0.893 25 E CB 1.154 30.674 29.700 -0.300 0.000 1.076 25 E HN 0.251 nan 8.360 nan 0.000 0.414 26 G N 0.947 109.709 108.800 -0.064 0.000 2.365 26 G HA2 0.046 4.006 3.960 -0.000 0.000 0.249 26 G HA3 0.046 4.006 3.960 -0.000 0.000 0.249 26 G C 0.575 175.435 174.900 -0.066 0.000 1.288 26 G CA -0.466 44.600 45.100 -0.055 0.000 0.887 26 G HN 0.447 nan 8.290 nan 0.000 0.524 27 V N 3.279 123.121 119.914 -0.120 0.000 2.427 27 V HA -0.155 3.964 4.120 -0.000 0.000 0.248 27 V C 2.809 178.884 176.094 -0.031 0.000 1.051 27 V CA 1.918 64.134 62.300 -0.140 0.000 1.048 27 V CB -0.276 31.319 31.823 -0.380 0.000 0.666 27 V HN 0.527 nan 8.190 nan 0.000 0.456 28 V N 1.435 121.337 119.914 -0.020 0.000 2.255 28 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 28 V C 2.562 178.731 176.094 0.126 0.000 1.051 28 V CA 2.656 65.002 62.300 0.078 0.000 1.018 28 V CB -0.938 30.918 31.823 0.056 0.000 0.641 28 V HN 0.897 nan 8.190 nan 0.000 0.445 29 E N 1.256 121.496 120.200 0.067 0.000 2.110 29 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 29 E C 2.131 178.773 176.600 0.071 0.000 0.988 29 E CA 1.542 57.979 56.400 0.062 0.000 0.804 29 E CB -0.478 29.242 29.700 0.034 0.000 0.745 29 E HN 0.492 nan 8.360 nan 0.000 0.458 30 A N 0.997 123.855 122.820 0.063 0.000 1.908 30 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 30 A C 2.047 179.705 177.584 0.125 0.000 1.181 30 A CA 1.471 53.550 52.037 0.070 0.000 0.627 30 A CB -0.977 18.049 19.000 0.042 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.445 31 F N 0.963 120.922 119.950 0.015 0.000 2.075 31 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 31 F C 2.233 178.049 175.800 0.026 0.000 1.113 31 F CA 2.212 60.232 58.000 0.032 0.000 1.218 31 F CB -0.424 38.606 39.000 0.050 0.000 0.984 31 F HN 0.377 nan 8.300 nan 0.000 0.472 32 E N 0.373 120.603 120.200 0.049 0.000 2.130 32 E HA -0.235 4.114 4.350 -0.000 0.000 0.196 32 E C 1.219 177.749 176.600 -0.116 0.000 0.998 32 E CA 0.996 57.355 56.400 -0.067 0.000 0.806 32 E CB -0.232 29.483 29.700 0.025 0.000 0.738 32 E HN 0.345 nan 8.360 nan 0.000 0.459 36 K N 0.525 120.752 120.400 -0.289 0.000 2.155 36 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 36 K C 0.971 177.229 176.600 -0.569 0.000 1.052 36 K CA 1.552 57.556 56.287 -0.472 0.000 0.948 36 K CB 0.207 32.295 32.500 -0.685 0.000 0.728 36 K HN 0.255 nan 8.250 nan 0.000 0.448 37 Y N 0.356 120.619 120.300 -0.063 0.000 2.584 37 Y HA 0.243 4.793 4.550 -0.000 0.000 0.254 37 Y C -0.325 175.547 175.900 -0.045 0.000 1.177 37 Y CA -0.397 57.675 58.100 -0.046 0.000 1.216 37 Y CB 0.552 38.989 38.460 -0.039 0.000 1.172 37 Y HN -0.099 nan 8.280 nan 0.000 0.529 38 K N 1.178 121.591 120.400 0.022 0.000 3.150 38 K HA -0.191 4.129 4.320 -0.000 0.000 0.267 38 K C -0.384 176.228 176.600 0.020 0.000 1.028 38 K CA 0.744 57.033 56.287 0.002 0.000 0.753 38 K CB -2.135 30.368 32.500 0.005 0.000 1.288 38 K HN 0.535 nan 8.250 nan 0.000 0.473 39 I N -2.788 117.796 120.570 0.022 0.000 2.525 39 I HA 0.358 4.528 4.170 -0.000 0.000 0.301 39 I C 1.243 177.363 176.117 0.005 0.000 0.992 39 I CA -0.414 60.898 61.300 0.020 0.000 1.162 39 I CB 2.052 40.072 38.000 0.034 0.000 1.332 39 I HN 0.089 nan 8.210 nan 0.000 0.458 40 S N 2.379 118.088 115.700 0.014 0.000 2.505 40 S HA 0.192 4.662 4.470 -0.000 0.000 0.216 40 S C 0.631 175.252 174.600 0.036 0.000 1.018 40 S CA 0.317 58.531 58.200 0.023 0.000 0.911 40 S CB -0.196 63.016 63.200 0.021 0.000 0.818 40 S HN 0.938 nan 8.310 nan 0.000 0.497 41 S N 0.346 116.063 115.700 0.028 0.000 2.579 41 S HA 0.772 5.242 4.470 -0.000 0.000 0.272 41 S C -1.693 172.920 174.600 0.022 0.000 1.141 41 S CA -0.785 57.433 58.200 0.031 0.000 0.843 41 S CB 1.766 64.979 63.200 0.023 0.000 1.122 41 S HN 0.203 nan 8.310 nan 0.000 0.468 42 L N 2.045 123.281 121.223 0.021 0.000 2.457 42 L HA 0.628 4.967 4.340 -0.000 0.000 0.266 42 L C -2.819 174.052 176.870 0.002 0.000 0.979 42 L CA -1.833 53.013 54.840 0.010 0.000 0.857 42 L CB 1.672 43.741 42.059 0.016 0.000 1.213 42 L HN 0.532 nan 8.230 nan 0.000 0.418 43 P HA 0.211 nan 4.420 nan 0.000 0.271 43 P C -0.882 176.410 177.300 -0.014 0.000 1.216 43 P CA -0.157 62.938 63.100 -0.010 0.000 0.771 43 P CB 0.878 32.570 31.700 -0.014 0.000 0.864 44 V N 4.925 124.831 119.914 -0.013 0.000 2.407 44 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 44 V C 0.582 176.668 176.094 -0.012 0.000 1.037 44 V CA -0.371 61.919 62.300 -0.017 0.000 0.900 44 V CB 0.489 32.302 31.823 -0.017 0.000 0.983 44 V HN 0.396 nan 8.190 nan 0.000 0.459 45 I N 1.216 121.779 120.570 -0.011 0.000 2.740 45 I HA 0.811 4.981 4.170 -0.000 0.000 0.303 45 I C -0.301 175.820 176.117 0.007 0.000 1.044 45 I CA -0.908 60.390 61.300 -0.004 0.000 1.064 45 I CB 2.045 40.042 38.000 -0.006 0.000 1.249 45 I HN 0.601 nan 8.210 nan 0.000 0.433 46 D N 1.643 122.050 120.400 0.011 0.000 2.478 46 D HA 0.159 4.799 4.640 -0.000 0.000 0.274 46 D C 0.184 176.497 176.300 0.021 0.000 1.234 46 D CA -0.346 53.666 54.000 0.021 0.000 1.069 46 D CB 0.300 41.111 40.800 0.017 0.000 1.113 46 D HN 0.524 nan 8.370 nan 0.000 0.571 47 D N -1.186 119.228 120.400 0.023 0.000 2.378 47 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 47 D C 0.306 176.613 176.300 0.011 0.000 1.012 47 D CA 0.550 54.561 54.000 0.019 0.000 0.905 47 D CB 0.017 40.827 40.800 0.017 0.000 0.895 47 D HN 0.496 nan 8.370 nan 0.000 0.532 48 E N -0.063 120.143 120.200 0.009 0.000 2.558 48 E HA 0.056 4.405 4.350 -0.000 0.000 0.205 48 E C -0.008 176.595 176.600 0.005 0.000 1.006 48 E CA -0.233 56.171 56.400 0.007 0.000 0.961 48 E CB 0.252 29.956 29.700 0.007 0.000 1.044 48 E HN -0.053 nan 8.360 nan 0.000 0.465 49 N N 1.743 120.445 118.700 0.004 0.000 2.741 49 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 49 N C -1.035 174.472 175.510 -0.004 0.000 1.112 49 N CA 0.854 53.904 53.050 -0.001 0.000 0.750 49 N CB -0.788 37.698 38.487 -0.002 0.000 1.119 49 N HN 0.116 nan 8.380 nan 0.000 0.561 50 K N -0.162 120.237 120.400 -0.002 0.000 2.185 50 K HA 0.347 4.667 4.320 -0.000 0.000 0.271 50 K C -0.066 176.529 176.600 -0.009 0.000 1.013 50 K CA -0.643 55.641 56.287 -0.006 0.000 0.943 50 K CB 1.334 33.833 32.500 -0.001 0.000 0.998 50 K HN -0.074 nan 8.250 nan 0.000 0.468 51 V N 5.166 125.070 119.914 -0.017 0.000 2.439 51 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 51 V C 1.104 177.191 176.094 -0.012 0.000 1.040 51 V CA 0.191 62.480 62.300 -0.018 0.000 1.002 51 V CB 0.454 32.260 31.823 -0.028 0.000 1.000 51 V HN 0.700 nan 8.190 nan 0.000 0.477 52 I N 3.231 123.796 120.570 -0.007 0.000 3.790 52 I HA 0.390 4.559 4.170 -0.000 0.000 0.305 52 I C 1.079 177.194 176.117 -0.003 0.000 1.253 52 I CA 0.877 62.176 61.300 -0.003 0.000 1.355 52 I CB -0.017 37.984 38.000 0.002 0.000 1.137 52 I HN 0.727 nan 8.210 nan 0.000 0.435 53 G N 0.752 109.550 108.800 -0.005 0.000 2.490 53 G HA2 0.604 4.564 3.960 -0.000 0.000 0.308 53 G HA3 0.604 4.564 3.960 -0.000 0.000 0.308 53 G C -1.772 173.127 174.900 -0.002 0.000 1.286 53 G CA -0.295 44.804 45.100 -0.002 0.000 0.825 53 G HN -0.054 nan 8.290 nan 0.000 0.479 54 I N -0.400 120.173 120.570 0.004 0.000 2.842 54 I HA 0.608 4.778 4.170 -0.000 0.000 0.297 54 I C -1.180 174.949 176.117 0.020 0.000 1.380 54 I CA -1.137 60.169 61.300 0.009 0.000 1.018 54 I CB 2.318 40.323 38.000 0.008 0.000 1.311 54 I HN 0.780 nan 8.210 nan 0.000 0.439 55 V N 1.954 121.885 119.914 0.029 0.000 2.789 55 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 55 V C -0.429 175.705 176.094 0.067 0.000 1.073 55 V CA -0.292 62.038 62.300 0.051 0.000 0.921 55 V CB 1.440 33.293 31.823 0.049 0.000 1.009 55 V HN 0.814 nan 8.190 nan 0.000 0.426 56 T N -0.984 113.624 114.554 0.090 0.000 2.912 56 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 56 T C 1.204 176.001 174.700 0.162 0.000 1.030 56 T CA 0.195 62.354 62.100 0.098 0.000 1.020 56 T CB 1.491 70.401 68.868 0.071 0.000 1.056 56 T HN 1.293 nan 8.240 nan 0.000 0.480 57 T N -0.268 114.387 114.554 0.168 0.000 2.720 57 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 57 T C 1.901 176.792 174.700 0.318 0.000 1.037 57 T CA 1.972 64.245 62.100 0.287 0.000 1.144 57 T CB -1.517 67.441 68.868 0.151 0.000 0.864 57 T HN 0.687 nan 8.240 nan 0.000 0.444 58 T N 1.998 116.661 114.554 0.182 0.000 2.635 58 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 58 T C 1.731 176.513 174.700 0.136 0.000 1.040 58 T CA 1.789 63.969 62.100 0.134 0.000 1.156 58 T CB -0.626 68.280 68.868 0.063 0.000 0.863 58 T HN 0.444 nan 8.240 nan 0.000 0.430 59 D N 0.638 121.114 120.400 0.127 0.000 2.103 59 D HA 0.015 4.654 4.640 -0.000 0.000 0.199 59 D C 2.242 178.657 176.300 0.191 0.000 0.978 59 D CA 0.493 54.578 54.000 0.141 0.000 0.829 59 D CB -0.295 40.572 40.800 0.111 0.000 0.981 59 D HN 0.216 nan 8.370 nan 0.000 0.464 60 I N 1.118 121.806 120.570 0.197 0.000 2.163 60 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 60 I C 2.535 178.587 176.117 -0.109 0.000 1.085 60 I CA 1.313 62.722 61.300 0.182 0.000 1.347 60 I CB -1.710 36.422 38.000 0.221 0.000 1.044 60 I HN -0.006 nan 8.210 nan 0.000 0.408 61 G N -0.161 108.552 108.800 -0.145 0.000 2.418 61 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.217 61 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.217 61 G C 1.776 176.598 174.900 -0.130 0.000 1.158 61 G CA 0.852 45.755 45.100 -0.329 0.000 0.771 61 G HN 0.385 nan 8.290 nan 0.000 0.545 62 Y N 2.112 122.344 120.300 -0.112 0.000 2.097 62 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 62 Y C 2.674 178.456 175.900 -0.196 0.000 1.152 62 Y CA 2.197 60.230 58.100 -0.111 0.000 1.136 62 Y CB -0.299 38.124 38.460 -0.062 0.000 0.975 62 Y HN 0.166 nan 8.280 nan 0.000 0.498 63 N N 0.295 118.811 118.700 -0.307 0.000 2.270 63 N HA -0.166 4.574 4.740 -0.000 0.000 0.181 63 N C 1.928 177.001 175.510 -0.729 0.000 1.016 63 N CA 1.293 53.954 53.050 -0.648 0.000 0.870 63 N CB -0.421 37.597 38.487 -0.781 0.000 0.979 63 N HN 0.408 nan 8.380 nan 0.000 0.431 64 L N 1.018 121.920 121.223 -0.534 0.000 2.042 64 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 64 L C 2.016 178.711 176.870 -0.291 0.000 1.076 64 L CA 1.172 55.800 54.840 -0.355 0.000 0.749 64 L CB -0.267 41.557 42.059 -0.392 0.000 0.893 64 L HN -0.010 nan 8.230 nan 0.000 0.432 65 I N -0.537 119.862 120.570 -0.286 0.000 3.001 65 I HA -0.131 4.039 4.170 -0.000 0.000 0.268 65 I C 1.763 177.745 176.117 -0.224 0.000 1.267 65 I CA 1.074 62.253 61.300 -0.202 0.000 1.472 65 I CB -0.332 37.587 38.000 -0.136 0.000 1.089 65 I HN 0.181 nan 8.210 nan 0.000 0.468 66 R N -0.088 120.219 120.500 -0.323 0.000 2.507 66 R HA 0.178 4.518 4.340 -0.000 0.000 0.298 66 R C -0.148 176.002 176.300 -0.251 0.000 0.999 66 R CA 0.068 55.990 56.100 -0.297 0.000 1.082 66 R CB 0.066 30.118 30.300 -0.413 0.000 1.246 66 R HN 0.067 nan 8.270 nan 0.000 0.553 67 D N 0.333 120.596 120.400 -0.229 0.000 2.945 67 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 67 D C 0.351 176.547 176.300 -0.174 0.000 1.158 67 D CA 1.023 54.926 54.000 -0.161 0.000 0.805 67 D CB -0.436 40.301 40.800 -0.105 0.000 1.098 67 D HN 0.231 nan 8.370 nan 0.000 0.426 68 K N -0.777 119.441 120.400 -0.304 0.000 2.487 68 K HA -0.003 4.317 4.320 -0.000 0.000 0.192 68 K C -0.014 176.489 176.600 -0.162 0.000 1.027 68 K CA 0.559 56.667 56.287 -0.298 0.000 1.054 68 K CB 0.363 32.604 32.500 -0.431 0.000 0.824 68 K HN 0.247 nan 8.250 nan 0.000 0.510 69 Y N 0.153 120.407 120.300 -0.077 0.000 2.468 69 Y HA 0.198 4.748 4.550 -0.000 0.000 0.342 69 Y C 0.787 176.659 175.900 -0.045 0.000 1.021 69 Y CA -1.823 56.241 58.100 -0.059 0.000 1.079 69 Y CB 1.507 39.923 38.460 -0.073 0.000 1.226 69 Y HN -0.110 nan 8.280 nan 0.000 0.460 70 T N -1.691 112.951 114.554 0.146 0.000 2.938 70 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 70 T C 0.487 175.208 174.700 0.034 0.000 1.028 70 T CA -0.793 61.347 62.100 0.066 0.000 1.005 70 T CB 1.139 70.032 68.868 0.041 0.000 1.157 70 T HN 0.485 nan 8.240 nan 0.000 0.550 71 L N 0.183 121.420 121.223 0.023 0.000 2.551 71 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 71 L C 2.447 179.317 176.870 0.000 0.000 1.153 71 L CA 1.302 56.148 54.840 0.011 0.000 0.851 71 L CB -0.491 41.578 42.059 0.016 0.000 0.959 71 L HN 0.801 nan 8.230 nan 0.000 0.451 72 E N -1.266 118.936 120.200 0.002 0.000 2.318 72 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 72 E C 0.655 177.245 176.600 -0.016 0.000 0.998 72 E CA 0.495 56.895 56.400 -0.001 0.000 0.859 72 E CB 0.209 29.913 29.700 0.007 0.000 0.812 72 E HN 0.467 nan 8.360 nan 0.000 0.492 73 T N 0.497 115.029 114.554 -0.038 0.000 2.851 73 T HA 0.146 4.496 4.350 -0.000 0.000 0.298 73 T C 0.332 174.958 174.700 -0.123 0.000 0.977 73 T CA -0.660 61.392 62.100 -0.080 0.000 1.126 73 T CB 1.285 70.089 68.868 -0.107 0.000 0.916 73 T HN -0.025 nan 8.240 nan 0.000 0.529 74 T N 2.231 116.727 114.554 -0.097 0.000 2.902 74 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 74 T C 1.701 176.326 174.700 -0.125 0.000 0.992 74 T CA -1.189 60.858 62.100 -0.089 0.000 1.015 74 T CB 0.583 69.429 68.868 -0.036 0.000 1.044 74 T HN 0.388 nan 8.240 nan 0.000 0.520 75 I N 1.759 122.260 120.570 -0.114 0.000 2.185 75 I HA -0.146 4.023 4.170 -0.000 0.000 0.246 75 I C 2.751 178.827 176.117 -0.068 0.000 1.088 75 I CA 2.127 63.367 61.300 -0.098 0.000 1.347 75 I CB -1.982 35.966 38.000 -0.087 0.000 1.041 75 I HN 0.991 nan 8.210 nan 0.000 0.415 76 G N 0.360 109.132 108.800 -0.047 0.000 2.432 76 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 76 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 76 G C 1.277 176.167 174.900 -0.017 0.000 1.135 76 G CA 0.645 45.733 45.100 -0.020 0.000 0.767 76 G HN 0.390 nan 8.290 nan 0.000 0.550 77 D N -0.062 120.321 120.400 -0.029 0.000 2.263 77 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 77 D C 1.541 177.839 176.300 -0.005 0.000 0.971 77 D CA 1.303 55.293 54.000 -0.017 0.000 0.867 77 D CB 0.153 40.934 40.800 -0.031 0.000 0.929 77 D HN 0.398 nan 8.370 nan 0.000 0.492 81 K N 0.544 120.951 120.400 0.012 0.000 2.244 81 K HA 0.130 4.449 4.320 -0.000 0.000 0.200 81 K C -0.098 176.505 176.600 0.005 0.000 1.052 81 K CA 0.438 56.730 56.287 0.008 0.000 0.980 81 K CB 0.291 32.797 32.500 0.009 0.000 0.838 81 K HN 0.389 nan 8.250 nan 0.000 0.481 82 D N 1.371 121.775 120.400 0.005 0.000 2.767 82 D HA 0.028 4.668 4.640 -0.000 0.000 0.241 82 D C -1.179 175.122 176.300 0.000 0.000 1.187 82 D CA 0.009 54.010 54.000 0.003 0.000 0.999 82 D CB 0.809 41.611 40.800 0.004 0.000 1.042 82 D HN -0.148 nan 8.370 nan 0.000 0.510 83 V N 1.712 121.625 119.914 -0.003 0.000 2.614 83 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 83 V C -0.017 176.070 176.094 -0.011 0.000 1.049 83 V CA -0.523 61.774 62.300 -0.005 0.000 1.038 83 V CB 0.574 32.393 31.823 -0.006 0.000 0.980 83 V HN 0.154 nan 8.190 nan 0.000 0.481 84 I N 6.959 127.523 120.570 -0.011 0.000 2.416 84 I HA 0.355 4.524 4.170 -0.000 0.000 0.288 84 I C 0.803 176.905 176.117 -0.025 0.000 1.051 84 I CA 0.898 62.189 61.300 -0.014 0.000 1.375 84 I CB 1.293 39.289 38.000 -0.008 0.000 1.407 84 I HN 0.910 nan 8.210 nan 0.000 0.516 85 T N 4.488 119.018 114.554 -0.041 0.000 2.930 85 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 85 T C -0.501 174.155 174.700 -0.074 0.000 1.052 85 T CA -0.788 61.273 62.100 -0.066 0.000 1.017 85 T CB 1.758 70.567 68.868 -0.097 0.000 1.137 85 T HN 0.431 nan 8.240 nan 0.000 0.511 86 I N 0.101 120.618 120.570 -0.088 0.000 2.730 86 I HA 0.416 4.585 4.170 -0.000 0.000 0.298 86 I C -0.519 175.533 176.117 -0.108 0.000 1.089 86 I CA -1.116 60.148 61.300 -0.061 0.000 1.041 86 I CB 1.912 39.906 38.000 -0.010 0.000 1.235 86 I HN 0.741 nan 8.210 nan 0.000 0.423 87 H N 4.948 124.018 119.070 0.000 0.000 2.652 87 H HA 0.094 4.650 4.556 -0.000 0.000 0.349 87 H C 0.466 175.794 175.328 -0.000 0.000 1.099 87 H CA 0.294 56.342 56.048 0.000 0.000 1.417 87 H CB 1.429 31.192 29.762 0.000 0.000 1.457 87 H HN 0.663 nan 8.280 nan 0.000 0.568 88 E N 1.463 121.736 120.200 0.122 0.000 2.265 88 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 88 E C -0.026 176.609 176.600 0.057 0.000 0.996 88 E CA 1.174 57.613 56.400 0.064 0.000 0.832 88 E CB 0.176 29.905 29.700 0.047 0.000 0.756 88 E HN 0.458 nan 8.360 nan 0.000 0.491 89 D N 0.930 121.372 120.400 0.070 0.000 2.339 89 D HA 0.178 4.817 4.640 -0.000 0.000 0.217 89 D C 0.206 176.527 176.300 0.035 0.000 1.050 89 D CA 0.346 54.369 54.000 0.039 0.000 0.856 89 D CB 0.452 41.264 40.800 0.020 0.000 0.922 89 D HN 0.281 nan 8.370 nan 0.000 0.518 90 A N 0.962 123.815 122.820 0.054 0.000 2.386 90 A HA 0.367 4.687 4.320 -0.000 0.000 0.248 90 A C 0.977 178.577 177.584 0.027 0.000 1.082 90 A CA -0.345 51.717 52.037 0.042 0.000 0.789 90 A CB 0.433 19.467 19.000 0.058 0.000 1.025 90 A HN 0.165 nan 8.150 nan 0.000 0.490 91 S N 1.170 116.881 115.700 0.019 0.000 2.608 91 S HA 0.231 4.701 4.470 -0.000 0.000 0.261 91 S C 1.074 175.682 174.600 0.013 0.000 1.314 91 S CA -0.412 57.797 58.200 0.014 0.000 0.992 91 S CB 0.221 63.427 63.200 0.010 0.000 0.935 91 S HN 0.459 nan 8.310 nan 0.000 0.564 92 I N 0.565 121.141 120.570 0.010 0.000 2.394 92 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 92 I C 2.210 178.332 176.117 0.008 0.000 1.136 92 I CA 0.842 62.147 61.300 0.008 0.000 1.425 92 I CB -1.616 36.388 38.000 0.006 0.000 1.079 92 I HN 0.693 nan 8.210 nan 0.000 0.425 93 L N 1.373 122.601 121.223 0.007 0.000 1.970 93 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 93 L C 2.434 179.309 176.870 0.008 0.000 1.071 93 L CA 1.877 56.721 54.840 0.007 0.000 0.751 93 L CB -0.712 41.350 42.059 0.006 0.000 0.889 93 L HN 0.242 nan 8.230 nan 0.000 0.432 94 E N -0.365 119.842 120.200 0.011 0.000 2.147 94 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 94 E C 2.076 178.684 176.600 0.013 0.000 1.005 94 E CA 1.289 57.698 56.400 0.014 0.000 0.810 94 E CB -0.438 29.274 29.700 0.020 0.000 0.736 94 E HN 0.696 nan 8.360 nan 0.000 0.460 95 A N 1.157 123.984 122.820 0.011 0.000 1.873 95 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 95 A C 2.207 179.794 177.584 0.006 0.000 1.186 95 A CA 1.050 53.092 52.037 0.008 0.000 0.616 95 A CB -0.533 18.471 19.000 0.007 0.000 0.823 95 A HN 0.126 nan 8.150 nan 0.000 0.442 96 I N -0.308 120.265 120.570 0.005 0.000 2.127 96 I HA -0.324 3.845 4.170 -0.000 0.000 0.241 96 I C 2.527 178.646 176.117 0.004 0.000 1.075 96 I CA 1.791 63.093 61.300 0.004 0.000 1.334 96 I CB -0.359 37.643 38.000 0.004 0.000 1.040 96 I HN 0.303 nan 8.210 nan 0.000 0.405 97 K N 0.702 121.105 120.400 0.005 0.000 2.059 97 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 97 K C 1.148 177.751 176.600 0.005 0.000 1.050 97 K CA 1.295 57.585 56.287 0.005 0.000 0.927 97 K CB -0.197 32.307 32.500 0.007 0.000 0.714 97 K HN 0.289 nan 8.250 nan 0.000 0.447 101 I N 2.161 122.731 120.570 0.001 0.000 2.792 101 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 101 I C 0.784 176.901 176.117 0.000 0.000 1.166 101 I CA 0.726 62.027 61.300 0.001 0.000 1.375 101 I CB -0.375 37.627 38.000 0.003 0.000 1.421 101 I HN 0.292 nan 8.210 nan 0.000 0.544 102 S N 4.887 120.586 115.700 -0.001 0.000 2.594 102 S HA -0.005 4.465 4.470 -0.000 0.000 0.633 102 S C 0.236 174.834 174.600 -0.003 0.000 3.314 102 S CA 0.618 58.817 58.200 -0.002 0.000 3.536 102 S CB -1.416 61.783 63.200 -0.002 0.000 0.335 102 S HN 2.795 nan 8.310 nan 0.000 1.789 110 N N 2.077 120.778 118.700 0.001 0.000 2.325 110 N HA 0.160 4.900 4.740 -0.000 0.000 0.182 110 N C -0.605 174.906 175.510 0.002 0.000 1.088 110 N CA 0.084 53.135 53.050 0.002 0.000 0.879 110 N CB 0.388 38.877 38.487 0.004 0.000 0.983 110 N HN 0.567 nan 8.380 nan 0.000 0.471 111 Q N 0.590 120.391 119.800 0.001 0.000 2.359 111 Q HA 0.444 4.784 4.340 -0.000 0.000 0.274 111 Q C -1.298 174.700 176.000 -0.004 0.000 1.074 111 Q CA -0.472 55.331 55.803 -0.000 0.000 0.810 111 Q CB 2.792 31.531 28.738 0.002 0.000 1.342 111 Q HN 0.073 nan 8.270 nan 0.000 0.427 112 L N 2.834 124.053 121.223 -0.007 0.000 2.349 112 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 112 L C -2.445 174.414 176.870 -0.018 0.000 0.996 112 L CA -2.154 52.678 54.840 -0.013 0.000 0.825 112 L CB 1.925 43.976 42.059 -0.013 0.000 1.243 112 L HN 0.256 nan 8.230 nan 0.000 0.412 113 P HA 0.062 nan 4.420 nan 0.000 0.268 113 P C -0.765 176.508 177.300 -0.044 0.000 1.204 113 P CA -0.140 62.942 63.100 -0.030 0.000 0.768 113 P CB 0.810 32.492 31.700 -0.031 0.000 0.842 114 V N 4.438 124.327 119.914 -0.040 0.000 2.427 114 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 114 V C 0.519 176.575 176.094 -0.064 0.000 1.034 114 V CA -0.616 61.654 62.300 -0.050 0.000 0.893 114 V CB 1.541 33.350 31.823 -0.024 0.000 0.982 114 V HN 0.389 nan 8.190 nan 0.000 0.452 115 V N 0.844 120.690 119.914 -0.113 0.000 2.715 115 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 115 V C -0.219 175.852 176.094 -0.038 0.000 1.054 115 V CA -0.882 61.351 62.300 -0.112 0.000 0.928 115 V CB 1.723 33.429 31.823 -0.196 0.000 1.007 115 V HN 0.867 nan 8.190 nan 0.000 0.437 116 D N 2.277 122.692 120.400 0.025 0.000 2.376 116 D HA 0.089 4.729 4.640 -0.000 0.000 0.268 116 D C 1.019 177.436 176.300 0.196 0.000 1.252 116 D CA -0.186 53.871 54.000 0.096 0.000 1.041 116 D CB 0.483 41.315 40.800 0.054 0.000 1.109 116 D HN 0.722 nan 8.370 nan 0.000 0.552 117 K N -1.235 119.251 120.400 0.144 0.000 2.515 117 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 117 K C 0.217 176.883 176.600 0.110 0.000 1.038 117 K CA 0.677 57.030 56.287 0.111 0.000 0.967 117 K CB -0.083 32.435 32.500 0.031 0.000 0.780 117 K HN 0.271 nan 8.250 nan 0.000 0.483 118 N N 0.674 119.433 118.700 0.099 0.000 2.200 118 N HA 0.059 4.799 4.740 -0.000 0.000 0.224 118 N C -0.819 174.728 175.510 0.061 0.000 1.179 118 N CA 0.144 53.235 53.050 0.068 0.000 0.877 118 N CB 0.650 39.160 38.487 0.038 0.000 1.072 118 N HN 0.225 nan 8.380 nan 0.000 0.519 119 N N 0.065 118.809 118.700 0.074 0.000 2.878 119 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 119 N C -0.858 174.643 175.510 -0.014 0.000 1.021 119 N CA 0.795 53.848 53.050 0.005 0.000 0.873 119 N CB -0.451 38.043 38.487 0.012 0.000 1.128 119 N HN 0.140 nan 8.380 nan 0.000 0.571 120 K N 1.000 121.401 120.400 0.001 0.000 2.218 120 K HA 0.257 4.576 4.320 -0.000 0.000 0.276 120 K C 0.207 176.797 176.600 -0.016 0.000 1.022 120 K CA -0.737 55.547 56.287 -0.005 0.000 0.946 120 K CB 1.017 33.520 32.500 0.004 0.000 1.000 120 K HN 0.069 nan 8.250 nan 0.000 0.468 121 L N 3.634 124.846 121.223 -0.019 0.000 2.534 121 L HA -0.079 4.261 4.340 -0.000 0.000 0.271 121 L C 0.790 177.650 176.870 -0.017 0.000 1.178 121 L CA 0.485 55.310 54.840 -0.024 0.000 0.907 121 L CB 0.452 42.498 42.059 -0.021 0.000 1.164 121 L HN 0.544 nan 8.230 nan 0.000 0.482 122 V N 2.139 122.043 119.914 -0.017 0.000 3.635 122 V HA 0.804 4.924 4.120 -0.000 0.000 0.266 122 V C 0.755 176.842 176.094 -0.012 0.000 1.316 122 V CA 0.554 62.848 62.300 -0.010 0.000 1.060 122 V CB -0.410 31.412 31.823 -0.001 0.000 0.820 122 V HN 0.980 nan 8.190 nan 0.000 0.447 123 G N -0.063 108.727 108.800 -0.016 0.000 2.323 123 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 123 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 123 G C -1.891 172.999 174.900 -0.016 0.000 1.278 123 G CA -0.456 44.635 45.100 -0.015 0.000 0.860 123 G HN 0.183 nan 8.290 nan 0.000 0.504 124 I N 0.232 120.795 120.570 -0.013 0.000 2.828 124 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 124 I C -0.917 175.195 176.117 -0.008 0.000 1.101 124 I CA -0.926 60.367 61.300 -0.012 0.000 1.031 124 I CB 2.459 40.453 38.000 -0.010 0.000 1.231 124 I HN 0.515 nan 8.210 nan 0.000 0.427 125 I N 3.375 123.941 120.570 -0.007 0.000 2.533 125 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 125 I C -0.383 175.732 176.117 -0.002 0.000 1.056 125 I CA 0.053 61.351 61.300 -0.003 0.000 1.057 125 I CB 1.830 39.829 38.000 -0.002 0.000 1.240 125 I HN 0.804 nan 8.210 nan 0.000 0.423 126 S N 3.307 119.006 115.700 -0.001 0.000 2.709 126 S HA 0.448 4.918 4.470 -0.000 0.000 0.302 126 S C 0.325 174.925 174.600 0.001 0.000 1.127 126 S CA -0.731 57.470 58.200 0.000 0.000 0.905 126 S CB 1.697 64.898 63.200 0.001 0.000 1.151 126 S HN 0.619 nan 8.310 nan 0.000 0.510 127 D N 1.503 121.903 120.400 0.001 0.000 2.154 127 D HA -0.082 4.557 4.640 -0.000 0.000 0.190 127 D C 2.085 178.386 176.300 0.002 0.000 1.003 127 D CA 2.297 56.298 54.000 0.002 0.000 0.849 127 D CB -1.132 39.669 40.800 0.002 0.000 0.942 127 D HN 0.750 nan 8.370 nan 0.000 0.446 128 G N 1.068 109.870 108.800 0.002 0.000 2.514 128 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 128 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 128 G C 1.254 176.155 174.900 0.002 0.000 1.198 128 G CA 1.304 46.405 45.100 0.002 0.000 0.780 128 G HN 0.154 nan 8.290 nan 0.000 0.565 129 D N 0.710 121.111 120.400 0.002 0.000 2.191 129 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 129 D C 2.464 178.765 176.300 0.002 0.000 1.007 129 D CA 1.223 55.224 54.000 0.001 0.000 0.865 129 D CB -0.286 40.514 40.800 0.001 0.000 0.929 129 D HN 0.428 nan 8.370 nan 0.000 0.447 130 I N 0.520 121.091 120.570 0.002 0.000 2.233 130 I HA -0.198 3.971 4.170 -0.000 0.000 0.243 130 I C 2.279 178.397 176.117 0.002 0.000 1.093 130 I CA 0.384 61.685 61.300 0.002 0.000 1.380 130 I CB -0.055 37.946 38.000 0.002 0.000 1.067 130 I HN -0.050 nan 8.210 nan 0.000 0.413 131 I N 0.795 121.366 120.570 0.002 0.000 2.208 131 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 131 I C 2.619 178.737 176.117 0.002 0.000 1.097 131 I CA 1.509 62.810 61.300 0.002 0.000 1.363 131 I CB -1.427 36.574 38.000 0.002 0.000 1.051 131 I HN 0.319 nan 8.210 nan 0.000 0.413 132 R N 0.637 121.138 120.500 0.002 0.000 2.091 132 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 132 R C 2.244 178.545 176.300 0.002 0.000 1.136 132 R CA 2.238 58.339 56.100 0.002 0.000 0.959 132 R CB -0.203 30.098 30.300 0.002 0.000 0.856 132 R HN 0.307 nan 8.270 nan 0.000 0.437 133 T N 1.148 115.703 114.554 0.002 0.000 2.708 133 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 133 T C 1.844 176.545 174.700 0.002 0.000 1.037 133 T CA 1.606 63.707 62.100 0.002 0.000 1.146 133 T CB -0.152 68.718 68.868 0.002 0.000 0.865 133 T HN 0.208 nan 8.240 nan 0.000 0.435 134 I N 1.236 121.808 120.570 0.002 0.000 2.454 134 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 134 I C 2.661 178.778 176.117 0.001 0.000 1.156 134 I CA 0.855 62.156 61.300 0.002 0.000 1.433 134 I CB -0.275 37.726 38.000 0.002 0.000 1.082 134 I HN 0.228 nan 8.210 nan 0.000 0.432 135 S N 0.392 116.093 115.700 0.001 0.000 2.447 135 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 135 S C 1.995 176.596 174.600 0.001 0.000 1.006 135 S CA 1.082 59.283 58.200 0.001 0.000 0.957 135 S CB -0.018 63.182 63.200 0.001 0.000 0.773 135 S HN 0.243 nan 8.310 nan 0.000 0.507 136 K N 0.347 120.747 120.400 0.001 0.000 2.211 136 K HA 0.264 4.584 4.320 -0.000 0.000 0.201 136 K C 0.892 177.493 176.600 0.001 0.000 1.052 136 K CA 0.075 56.362 56.287 0.001 0.000 0.973 136 K CB -0.571 31.930 32.500 0.001 0.000 0.766 136 K HN 0.359 nan 8.250 nan 0.000 0.466 137 I N 0.000 120.571 120.570 0.001 0.000 2.984 137 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 137 I CA 0.000 61.301 61.300 0.001 0.000 1.566 137 I CB 0.000 38.001 38.000 0.001 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494