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 2sak_1_A DATA FIRST_RESID 16 DATA SEQUENCE SYFEPTGPYL MVNVTGVDSK GNELLSPHYV EFPIKPGTTL TKEKIEYYVE DATA SEQUENCE WALDATAYKE FRVVELDPSA KIEVTYYDKN KKKEETKSFP ITEKGFVVPD DATA SEQUENCE LSEHIKNPGF NLITKVVIEK K 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.604 174.600 0.007 0.000 1.055 16 S CA 0.000 58.224 58.200 0.040 0.000 1.107 16 S CB 0.000 63.230 63.200 0.050 0.000 0.593 17 Y N 3.650 123.857 120.300 -0.155 0.000 2.448 17 Y HA 0.489 5.054 4.550 0.026 0.000 0.289 17 Y C -0.160 175.491 175.900 -0.414 0.000 1.114 17 Y CA 0.525 58.418 58.100 -0.346 0.000 1.235 17 Y CB 0.166 38.302 38.460 -0.541 0.000 1.045 17 Y HN 0.569 nan 8.280 nan 0.000 0.554 18 F N 1.054 120.946 119.950 -0.097 0.000 2.461 18 F HA 0.293 4.834 4.527 0.023 0.000 0.332 18 F C 0.602 176.311 175.800 -0.152 0.000 1.073 18 F CA -1.353 56.549 58.000 -0.164 0.000 1.017 18 F CB 0.186 39.166 39.000 -0.033 0.000 1.301 18 F HN -0.268 nan 8.300 nan 0.000 0.492 19 E N 3.086 123.344 120.200 0.097 0.000 2.465 19 E HA 0.021 4.385 4.350 0.022 0.000 0.260 19 E C -2.157 174.439 176.600 -0.006 0.000 0.980 19 E CA -1.457 54.940 56.400 -0.005 0.000 0.927 19 E CB 0.272 29.980 29.700 0.013 0.000 0.934 19 E HN 0.163 nan 8.360 nan 0.000 0.459 20 P HA -0.063 nan 4.420 nan 0.000 0.266 20 P C 0.279 177.587 177.300 0.013 0.000 1.195 20 P CA 0.113 63.164 63.100 -0.082 0.000 0.768 20 P CB 0.955 32.486 31.700 -0.282 0.000 0.838 21 T N -0.730 113.846 114.554 0.037 0.000 3.081 21 T HA 0.286 4.649 4.350 0.022 0.000 0.255 21 T C 0.946 175.692 174.700 0.077 0.000 1.113 21 T CA 0.417 62.547 62.100 0.049 0.000 1.082 21 T CB -0.155 68.733 68.868 0.032 0.000 0.939 21 T HN 0.564 nan 8.240 nan 0.000 0.506 22 G N 1.085 109.953 108.800 0.113 0.000 3.022 22 G HA2 0.652 4.626 3.960 0.022 0.000 0.284 22 G HA3 0.652 4.626 3.960 0.022 0.000 0.284 22 G C -3.267 171.772 174.900 0.232 0.000 1.375 22 G CA -1.953 43.228 45.100 0.135 0.000 0.902 22 G HN -0.044 nan 8.290 nan 0.000 0.538 23 P HA 0.339 nan 4.420 nan 0.000 0.269 23 P C -1.356 176.115 177.300 0.286 0.000 1.209 23 P CA 0.288 63.532 63.100 0.241 0.000 0.776 23 P CB 0.303 32.125 31.700 0.203 0.000 0.876 24 Y N 0.195 120.596 120.300 0.168 0.000 2.571 24 Y HA 0.667 5.225 4.550 0.015 0.000 0.341 24 Y C -1.763 174.204 175.900 0.111 0.000 1.076 24 Y CA -1.922 56.225 58.100 0.078 0.000 1.029 24 Y CB 0.638 39.114 38.460 0.028 0.000 1.308 24 Y HN 0.139 nan 8.280 nan 0.000 0.461 25 L N 4.397 125.670 121.223 0.083 0.000 2.264 25 L HA 0.536 4.890 4.340 0.022 0.000 0.289 25 L C -0.723 176.188 176.870 0.069 0.000 1.044 25 L CA -0.699 54.138 54.840 -0.005 0.000 0.807 25 L CB 1.153 43.082 42.059 -0.217 0.000 1.192 25 L HN 0.853 nan 8.230 nan 0.000 0.425 26 M N 6.460 126.069 119.600 0.015 0.000 2.066 26 M HA 0.357 4.851 4.480 0.022 0.000 0.340 26 M C -1.521 174.713 176.300 -0.110 0.000 1.053 26 M CA -0.481 54.767 55.300 -0.086 0.000 0.983 26 M CB 1.162 33.752 32.600 -0.017 0.000 1.520 26 M HN 0.343 nan 8.290 nan 0.000 0.428 27 V N 6.136 125.957 119.914 -0.154 0.000 2.350 27 V HA 0.298 4.431 4.120 0.022 0.000 0.276 27 V C -0.161 175.869 176.094 -0.106 0.000 1.028 27 V CA -0.585 61.692 62.300 -0.039 0.000 0.860 27 V CB 1.171 33.074 31.823 0.134 0.000 0.990 27 V HN 0.769 nan 8.190 nan 0.000 0.453 28 N N 3.691 122.375 118.700 -0.026 0.000 2.776 28 N HA 0.409 5.163 4.740 0.022 0.000 0.245 28 N C -1.031 174.513 175.510 0.057 0.000 1.121 28 N CA -0.019 53.040 53.050 0.016 0.000 0.852 28 N CB 1.609 40.124 38.487 0.048 0.000 1.142 28 N HN 0.493 nan 8.380 nan 0.000 0.514 29 V N 2.047 122.010 119.914 0.082 0.000 2.581 29 V HA 0.607 4.741 4.120 0.022 0.000 0.303 29 V C -0.398 175.742 176.094 0.077 0.000 1.041 29 V CA -0.196 62.155 62.300 0.085 0.000 0.907 29 V CB 1.764 33.648 31.823 0.102 0.000 0.994 29 V HN 0.500 nan 8.190 nan 0.000 0.442 30 T N 5.753 120.334 114.554 0.044 0.000 2.758 30 T HA 0.581 4.944 4.350 0.022 0.000 0.285 30 T C 0.155 174.843 174.700 -0.020 0.000 0.981 30 T CA 0.048 62.157 62.100 0.014 0.000 0.965 30 T CB 1.048 69.923 68.868 0.012 0.000 0.927 30 T HN 1.054 nan 8.240 nan 0.000 0.448 31 G N 2.070 110.823 108.800 -0.079 0.000 2.338 31 G HA2 0.600 4.574 3.960 0.022 0.000 0.298 31 G HA3 0.600 4.574 3.960 0.022 0.000 0.298 31 G C -0.256 174.551 174.900 -0.155 0.000 1.140 31 G CA -0.570 44.446 45.100 -0.139 0.000 0.860 31 G HN 0.803 nan 8.290 nan 0.000 0.470 32 V N 0.131 119.986 119.914 -0.099 0.000 3.040 32 V HA 0.804 4.938 4.120 0.022 0.000 0.312 32 V C -0.475 175.596 176.094 -0.038 0.000 1.115 32 V CA -1.177 61.080 62.300 -0.071 0.000 0.998 32 V CB 2.043 33.847 31.823 -0.030 0.000 1.042 32 V HN 0.748 nan 8.190 nan 0.000 0.433 33 D N 1.194 121.585 120.400 -0.014 0.000 2.478 33 D HA 0.290 4.944 4.640 0.022 0.000 0.269 33 D C 1.307 177.624 176.300 0.028 0.000 1.232 33 D CA 0.136 54.154 54.000 0.030 0.000 1.059 33 D CB 0.831 41.661 40.800 0.049 0.000 1.104 33 D HN 0.826 nan 8.370 nan 0.000 0.566 34 S N -1.456 114.267 115.700 0.038 0.000 2.547 34 S HA -0.107 4.377 4.470 0.022 0.000 0.235 34 S C 1.100 175.714 174.600 0.022 0.000 0.980 34 S CA 0.466 58.683 58.200 0.029 0.000 0.941 34 S CB -0.450 62.768 63.200 0.030 0.000 0.763 34 S HN 0.497 nan 8.310 nan 0.000 0.532 35 K N 0.392 120.805 120.400 0.022 0.000 2.372 35 K HA 0.324 4.658 4.320 0.022 0.000 0.200 35 K C 1.159 177.767 176.600 0.013 0.000 1.022 35 K CA 0.329 56.626 56.287 0.017 0.000 1.125 35 K CB 0.301 32.812 32.500 0.019 0.000 0.855 35 K HN 0.477 nan 8.250 nan 0.000 0.524 36 G N 1.554 110.360 108.800 0.011 0.000 2.176 36 G HA2 -0.225 3.748 3.960 0.022 0.000 0.253 36 G HA3 -0.225 3.748 3.960 0.022 0.000 0.253 36 G C -0.248 174.652 174.900 -0.001 0.000 0.979 36 G CA -0.374 44.729 45.100 0.005 0.000 0.641 36 G HN 0.268 nan 8.290 nan 0.000 0.530 37 N N 1.300 120.000 118.700 0.000 0.000 2.468 37 N HA 0.260 5.013 4.740 0.022 0.000 0.265 37 N C 0.237 175.732 175.510 -0.025 0.000 1.199 37 N CA 0.205 53.252 53.050 -0.005 0.000 0.928 37 N CB 1.002 39.492 38.487 0.005 0.000 1.059 37 N HN 0.660 nan 8.380 nan 0.000 0.467 38 E N 2.731 122.915 120.200 -0.028 0.000 2.257 38 E HA 0.045 4.408 4.350 0.022 0.000 0.278 38 E C 0.460 177.014 176.600 -0.078 0.000 1.049 38 E CA -0.151 56.218 56.400 -0.051 0.000 0.876 38 E CB 0.473 30.155 29.700 -0.030 0.000 1.035 38 E HN 0.509 nan 8.360 nan 0.000 0.419 39 L N 4.214 125.337 121.223 -0.167 0.000 2.388 39 L HA 0.215 4.568 4.340 0.022 0.000 0.209 39 L C 0.231 176.926 176.870 -0.292 0.000 1.061 39 L CA 0.020 54.700 54.840 -0.266 0.000 0.834 39 L CB 0.306 42.030 42.059 -0.559 0.000 1.029 39 L HN 0.454 nan 8.230 nan 0.000 0.473 40 L N -0.583 120.465 121.223 -0.292 0.000 2.438 40 L HA 0.459 4.813 4.340 0.022 0.000 0.270 40 L C -0.202 176.632 176.870 -0.060 0.000 0.972 40 L CA -0.048 54.690 54.840 -0.170 0.000 0.831 40 L CB 1.991 43.886 42.059 -0.275 0.000 1.273 40 L HN -0.186 nan 8.230 nan 0.000 0.405 41 S N 4.722 120.422 115.700 0.001 0.000 2.593 41 S HA 0.368 4.851 4.470 0.022 0.000 0.269 41 S C -2.439 172.207 174.600 0.077 0.000 1.334 41 S CA -0.622 57.598 58.200 0.033 0.000 1.015 41 S CB 0.508 63.734 63.200 0.044 0.000 0.912 41 S HN 0.541 nan 8.310 nan 0.000 0.541 42 P HA -0.069 nan 4.420 nan 0.000 0.253 42 P C -0.639 176.764 177.300 0.173 0.000 1.159 42 P CA 0.779 63.943 63.100 0.108 0.000 0.779 42 P CB -0.126 31.624 31.700 0.083 0.000 0.745 43 H N 3.913 123.026 119.070 0.071 0.000 2.504 43 H HA 0.211 4.777 4.556 0.017 0.000 0.322 43 H C -1.036 174.356 175.328 0.107 0.000 1.055 43 H CA -0.870 55.231 56.048 0.090 0.000 1.231 43 H CB 0.538 30.345 29.762 0.076 0.000 1.417 43 H HN 0.294 nan 8.280 nan 0.000 0.472 44 Y N 6.041 126.149 120.300 -0.320 0.000 2.383 44 Y HA 0.347 4.900 4.550 0.005 0.000 0.344 44 Y C -1.309 174.338 175.900 -0.422 0.000 0.986 44 Y CA -0.297 57.635 58.100 -0.279 0.000 1.175 44 Y CB 0.359 38.729 38.460 -0.150 0.000 1.152 44 Y HN 0.335 nan 8.280 nan 0.000 0.511 45 V N 6.085 125.574 119.914 -0.708 0.000 2.760 45 V HA 0.366 4.499 4.120 0.022 0.000 0.309 45 V C -0.936 174.664 176.094 -0.822 0.000 1.077 45 V CA -1.207 60.691 62.300 -0.670 0.000 0.910 45 V CB 2.103 33.575 31.823 -0.585 0.000 1.008 45 V HN 0.689 nan 8.190 nan 0.000 0.424 46 E N 2.970 122.718 120.200 -0.753 0.000 2.183 46 E HA 0.702 5.066 4.350 0.022 0.000 0.271 46 E C -1.805 174.363 176.600 -0.719 0.000 0.919 46 E CA -0.452 55.621 56.400 -0.544 0.000 0.781 46 E CB 2.305 31.802 29.700 -0.340 0.000 1.140 46 E HN 0.514 nan 8.360 nan 0.000 0.402 47 F N 2.833 122.684 119.950 -0.165 0.000 2.539 47 F HA 0.324 4.865 4.527 0.023 0.000 0.318 47 F C -2.200 173.545 175.800 -0.092 0.000 1.135 47 F CA -2.502 55.371 58.000 -0.210 0.000 0.915 47 F CB 1.727 40.503 39.000 -0.373 0.000 1.176 47 F HN 0.215 nan 8.300 nan 0.000 0.440 48 P HA 0.358 nan 4.420 nan 0.000 0.275 48 P C -0.812 176.533 177.300 0.075 0.000 1.227 48 P CA 0.031 63.204 63.100 0.122 0.000 0.781 48 P CB 1.485 33.241 31.700 0.095 0.000 0.906 49 I N -0.401 120.191 120.570 0.037 0.000 3.042 49 I HA 0.754 4.937 4.170 0.022 0.000 0.310 49 I C -0.708 175.383 176.117 -0.044 0.000 1.117 49 I CA -1.702 59.570 61.300 -0.047 0.000 1.003 49 I CB 2.660 40.550 38.000 -0.184 0.000 1.228 49 I HN 0.166 nan 8.210 nan 0.000 0.443 50 K N 2.627 122.983 120.400 -0.074 0.000 2.371 50 K HA 0.737 5.071 4.320 0.022 0.000 0.251 50 K C -3.072 173.469 176.600 -0.099 0.000 0.934 50 K CA -1.723 54.530 56.287 -0.056 0.000 0.798 50 K CB 1.831 34.316 32.500 -0.025 0.000 1.204 50 K HN 0.281 nan 8.250 nan 0.000 0.427 51 P HA 0.088 nan 4.420 nan 0.000 0.266 51 P C 0.417 177.674 177.300 -0.072 0.000 1.195 51 P CA 0.994 64.050 63.100 -0.073 0.000 0.768 51 P CB 0.917 32.605 31.700 -0.019 0.000 0.838 52 G N 1.223 109.970 108.800 -0.088 0.000 2.238 52 G HA2 -0.190 3.783 3.960 0.022 0.000 0.217 52 G HA3 -0.190 3.783 3.960 0.022 0.000 0.217 52 G C 0.344 175.180 174.900 -0.106 0.000 0.996 52 G CA -0.119 44.936 45.100 -0.075 0.000 0.632 52 G HN 0.594 nan 8.290 nan 0.000 0.503 53 T N 2.274 116.741 114.554 -0.145 0.000 2.913 53 T HA 0.507 4.871 4.350 0.022 0.000 0.297 53 T C 0.311 174.862 174.700 -0.248 0.000 1.029 53 T CA 0.850 62.849 62.100 -0.169 0.000 1.104 53 T CB 1.338 70.101 68.868 -0.175 0.000 0.964 53 T HN 0.203 nan 8.240 nan 0.000 0.532 54 T N 4.153 118.569 114.554 -0.231 0.000 2.733 54 T HA 0.407 4.770 4.350 0.022 0.000 0.294 54 T C 0.019 174.502 174.700 -0.361 0.000 0.956 54 T CA -0.508 61.413 62.100 -0.298 0.000 0.987 54 T CB 0.135 68.892 68.868 -0.185 0.000 0.920 54 T HN 0.317 nan 8.240 nan 0.000 0.470 55 L N 4.751 125.594 121.223 -0.632 0.000 2.257 55 L HA 0.445 4.799 4.340 0.022 0.000 0.290 55 L C 1.068 177.721 176.870 -0.362 0.000 1.044 55 L CA -0.654 53.874 54.840 -0.520 0.000 0.810 55 L CB 0.882 42.512 42.059 -0.715 0.000 1.193 55 L HN 0.724 nan 8.230 nan 0.000 0.425 56 T N -1.511 112.952 114.554 -0.151 0.000 2.949 56 T HA 0.271 4.634 4.350 0.022 0.000 0.287 56 T C 0.915 175.624 174.700 0.015 0.000 1.034 56 T CA -0.852 61.217 62.100 -0.052 0.000 1.018 56 T CB 2.155 70.995 68.868 -0.047 0.000 1.135 56 T HN 0.548 nan 8.240 nan 0.000 0.532 57 K N 0.349 120.777 120.400 0.047 0.000 2.059 57 K HA -0.267 4.066 4.320 0.022 0.000 0.212 57 K C 2.143 178.779 176.600 0.060 0.000 1.050 57 K CA 2.307 58.634 56.287 0.067 0.000 0.927 57 K CB -0.292 32.245 32.500 0.061 0.000 0.714 57 K HN 0.847 nan 8.250 nan 0.000 0.447 58 E N 0.491 120.711 120.200 0.033 0.000 2.077 58 E HA -0.212 4.152 4.350 0.022 0.000 0.193 58 E C 1.743 178.362 176.600 0.032 0.000 0.989 58 E CA 1.377 57.793 56.400 0.028 0.000 0.800 58 E CB 0.102 29.799 29.700 -0.005 0.000 0.746 58 E HN 0.241 nan 8.360 nan 0.000 0.452 59 K N 0.184 120.583 120.400 -0.002 0.000 2.057 59 K HA -0.133 4.200 4.320 0.022 0.000 0.207 59 K C 2.154 178.827 176.600 0.122 0.000 1.049 59 K CA 1.242 57.518 56.287 -0.017 0.000 0.931 59 K CB -0.108 32.372 32.500 -0.033 0.000 0.714 59 K HN 0.274 nan 8.250 nan 0.000 0.440 60 I N 1.812 122.480 120.570 0.163 0.000 2.226 60 I HA -0.224 3.959 4.170 0.022 0.000 0.245 60 I C 2.012 178.245 176.117 0.194 0.000 1.100 60 I CA 1.566 63.001 61.300 0.226 0.000 1.374 60 I CB -1.074 37.025 38.000 0.165 0.000 1.057 60 I HN 0.247 nan 8.210 nan 0.000 0.413 61 E N -0.242 120.045 120.200 0.145 0.000 2.153 61 E HA -0.271 4.092 4.350 0.022 0.000 0.194 61 E C 2.166 178.849 176.600 0.139 0.000 0.988 61 E CA 1.218 57.696 56.400 0.129 0.000 0.811 61 E CB -0.330 29.433 29.700 0.105 0.000 0.746 61 E HN 0.529 nan 8.360 nan 0.000 0.466 62 Y N -0.057 120.232 120.300 -0.018 0.000 2.242 62 Y HA -0.245 4.319 4.550 0.024 0.000 0.291 62 Y C 1.659 177.519 175.900 -0.066 0.000 1.137 62 Y CA 1.337 59.393 58.100 -0.073 0.000 1.181 62 Y CB -0.100 38.250 38.460 -0.183 0.000 0.989 62 Y HN -0.003 nan 8.280 nan 0.000 0.527 63 Y N -0.966 119.331 120.300 -0.005 0.000 2.314 63 Y HA -0.166 4.399 4.550 0.024 0.000 0.293 63 Y C 2.722 178.578 175.900 -0.073 0.000 1.129 63 Y CA 1.572 59.499 58.100 -0.289 0.000 1.201 63 Y CB -0.875 37.355 38.460 -0.383 0.000 0.999 63 Y HN 0.167 nan 8.280 nan 0.000 0.541 64 V N -0.856 119.166 119.914 0.180 0.000 2.548 64 V HA -0.182 3.951 4.120 0.022 0.000 0.249 64 V C 1.752 177.953 176.094 0.179 0.000 1.055 64 V CA 1.959 64.375 62.300 0.192 0.000 1.065 64 V CB -0.261 31.656 31.823 0.157 0.000 0.681 64 V HN 0.382 nan 8.190 nan 0.000 0.462 65 E N -0.803 119.459 120.200 0.103 0.000 2.077 65 E HA -0.234 4.129 4.350 0.022 0.000 0.193 65 E C 1.787 178.461 176.600 0.123 0.000 0.989 65 E CA 1.784 58.227 56.400 0.071 0.000 0.800 65 E CB -0.300 29.384 29.700 -0.026 0.000 0.746 65 E HN 0.843 nan 8.360 nan 0.000 0.452 66 W N 0.986 122.192 121.300 -0.157 0.000 2.335 66 W HA -0.250 4.425 4.660 0.024 0.000 0.311 66 W C 2.509 179.155 176.519 0.211 0.000 1.213 66 W CA 1.431 58.739 57.345 -0.061 0.000 1.274 66 W CB -0.008 29.339 29.460 -0.189 0.000 1.148 66 W HN 0.079 nan 8.180 nan 0.000 0.498 67 A N -0.216 122.981 122.820 0.629 0.000 1.902 67 A HA -0.204 4.129 4.320 0.022 0.000 0.217 67 A C 1.854 179.696 177.584 0.430 0.000 1.181 67 A CA 1.592 53.944 52.037 0.525 0.000 0.623 67 A CB -1.069 18.184 19.000 0.421 0.000 0.818 67 A HN 0.353 nan 8.150 nan 0.000 0.443 68 L N -0.395 121.011 121.223 0.305 0.000 2.465 68 L HA -0.112 4.242 4.340 0.022 0.000 0.224 68 L C 1.329 178.291 176.870 0.153 0.000 1.145 68 L CA 0.600 55.558 54.840 0.196 0.000 0.834 68 L CB -0.500 41.652 42.059 0.156 0.000 0.944 68 L HN 0.267 nan 8.230 nan 0.000 0.451 69 D N 0.675 121.189 120.400 0.189 0.000 2.310 69 D HA -0.096 4.557 4.640 0.022 0.000 0.212 69 D C 1.966 178.339 176.300 0.123 0.000 0.965 69 D CA 1.075 55.148 54.000 0.122 0.000 0.879 69 D CB 0.232 41.081 40.800 0.082 0.000 0.921 69 D HN 0.293 nan 8.370 nan 0.000 0.510 70 A N 0.197 123.127 122.820 0.184 0.000 2.251 70 A HA 0.162 4.495 4.320 0.022 0.000 0.209 70 A C 1.158 178.741 177.584 -0.002 0.000 1.187 70 A CA 0.447 52.575 52.037 0.151 0.000 0.823 70 A CB -0.215 18.973 19.000 0.313 0.000 0.846 70 A HN 0.273 nan 8.150 nan 0.000 0.486 71 T N -5.839 108.684 114.554 -0.051 0.000 2.883 71 T HA 0.623 4.986 4.350 0.022 0.000 0.284 71 T C 1.058 175.676 174.700 -0.137 0.000 1.041 71 T CA 0.043 62.070 62.100 -0.121 0.000 1.007 71 T CB 1.391 70.189 68.868 -0.117 0.000 1.220 71 T HN 0.432 nan 8.240 nan 0.000 0.552 72 A N -0.457 122.197 122.820 -0.278 0.000 2.121 72 A HA 0.118 4.452 4.320 0.022 0.000 0.218 72 A C 0.997 178.164 177.584 -0.696 0.000 1.154 72 A CA 0.746 52.483 52.037 -0.500 0.000 0.679 72 A CB -1.095 17.490 19.000 -0.693 0.000 0.795 72 A HN 0.816 nan 8.150 nan 0.000 0.458 73 Y N 0.397 120.565 120.300 -0.220 0.000 2.683 73 Y HA 0.122 4.686 4.550 0.022 0.000 0.297 73 Y C 1.818 177.690 175.900 -0.046 0.000 1.147 73 Y CA 0.140 58.020 58.100 -0.367 0.000 1.274 73 Y CB -0.210 37.867 38.460 -0.639 0.000 1.143 73 Y HN 0.487 nan 8.280 nan 0.000 0.527 74 K N 0.111 120.551 120.400 0.067 0.000 2.209 74 K HA -0.171 4.163 4.320 0.022 0.000 0.204 74 K C 0.774 177.463 176.600 0.148 0.000 1.048 74 K CA 1.849 58.193 56.287 0.096 0.000 0.940 74 K CB -0.083 32.440 32.500 0.038 0.000 0.729 74 K HN 0.409 nan 8.250 nan 0.000 0.451 75 E N 0.053 120.394 120.200 0.235 0.000 2.474 75 E HA 0.096 4.459 4.350 0.022 0.000 0.195 75 E C -0.488 176.258 176.600 0.243 0.000 1.039 75 E CA -0.415 56.100 56.400 0.191 0.000 0.881 75 E CB 0.125 29.895 29.700 0.117 0.000 0.970 75 E HN 0.120 nan 8.360 nan 0.000 0.486 76 F N 1.775 121.769 119.950 0.072 0.000 2.459 76 F HA 0.112 4.656 4.527 0.028 0.000 0.346 76 F C 1.152 176.987 175.800 0.059 0.000 1.128 76 F CA -0.353 57.697 58.000 0.083 0.000 1.268 76 F CB 0.348 39.431 39.000 0.138 0.000 1.161 76 F HN -0.189 nan 8.300 nan 0.000 0.583 77 R N 2.286 122.889 120.500 0.173 0.000 2.357 77 R HA 0.498 4.851 4.340 0.022 0.000 0.296 77 R C -1.161 175.222 176.300 0.137 0.000 1.052 77 R CA -0.603 55.563 56.100 0.110 0.000 0.988 77 R CB 1.129 31.456 30.300 0.045 0.000 1.025 77 R HN 0.591 nan 8.270 nan 0.000 0.469 78 V N 5.308 125.288 119.914 0.111 0.000 2.389 78 V HA 0.145 4.278 4.120 0.022 0.000 0.264 78 V C 0.767 176.907 176.094 0.078 0.000 1.049 78 V CA -0.310 62.051 62.300 0.101 0.000 0.932 78 V CB 1.328 33.208 31.823 0.095 0.000 1.011 78 V HN 0.758 nan 8.190 nan 0.000 0.475 79 V N 5.047 125.005 119.914 0.073 0.000 2.283 79 V HA 0.071 4.204 4.120 0.022 0.000 0.243 79 V C 0.984 177.109 176.094 0.050 0.000 1.039 79 V CA 1.925 64.259 62.300 0.056 0.000 1.016 79 V CB -0.851 31.003 31.823 0.052 0.000 0.650 79 V HN 1.141 nan 8.190 nan 0.000 0.449 80 E N -1.035 119.197 120.200 0.052 0.000 2.388 80 E HA 0.452 4.816 4.350 0.022 0.000 0.282 80 E C -1.932 174.698 176.600 0.051 0.000 1.026 80 E CA -0.873 55.556 56.400 0.049 0.000 0.820 80 E CB 1.419 31.143 29.700 0.040 0.000 1.226 80 E HN 0.005 nan 8.360 nan 0.000 0.432 81 L N 1.702 122.958 121.223 0.055 0.000 2.379 81 L HA 0.300 4.653 4.340 0.022 0.000 0.269 81 L C 0.166 177.065 176.870 0.048 0.000 1.084 81 L CA -0.247 54.627 54.840 0.057 0.000 0.802 81 L CB 0.944 43.044 42.059 0.068 0.000 1.175 81 L HN 0.639 nan 8.230 nan 0.000 0.448 82 D N 3.796 124.222 120.400 0.045 0.000 2.472 82 D HA -0.018 4.636 4.640 0.022 0.000 0.248 82 D C -1.543 174.782 176.300 0.041 0.000 1.174 82 D CA -1.102 52.921 54.000 0.038 0.000 0.883 82 D CB 1.172 41.993 40.800 0.034 0.000 1.149 82 D HN 0.314 nan 8.370 nan 0.000 0.488 83 P HA -0.124 nan 4.420 nan 0.000 0.225 83 P C 0.822 178.143 177.300 0.036 0.000 1.148 83 P CA 0.705 63.827 63.100 0.037 0.000 0.779 83 P CB 0.126 31.845 31.700 0.031 0.000 0.780 84 S N -1.535 114.183 115.700 0.030 0.000 2.575 84 S HA 0.349 4.833 4.470 0.022 0.000 0.215 84 S C 1.096 175.714 174.600 0.030 0.000 0.966 84 S CA -0.319 57.896 58.200 0.025 0.000 0.911 84 S CB -0.694 62.516 63.200 0.017 0.000 0.780 84 S HN 0.188 nan 8.310 nan 0.000 0.514 85 A N 1.895 124.739 122.820 0.041 0.000 2.498 85 A HA 0.490 4.823 4.320 0.022 0.000 0.239 85 A C 0.277 177.896 177.584 0.058 0.000 1.068 85 A CA -0.030 52.036 52.037 0.049 0.000 0.766 85 A CB 0.237 19.274 19.000 0.061 0.000 1.003 85 A HN 0.566 nan 8.150 nan 0.000 0.497 86 K N 1.453 121.887 120.400 0.056 0.000 2.480 86 K HA 0.523 4.856 4.320 0.022 0.000 0.258 86 K C -1.219 175.435 176.600 0.091 0.000 0.990 86 K CA -0.906 55.419 56.287 0.063 0.000 0.857 86 K CB 1.730 34.241 32.500 0.017 0.000 1.384 86 K HN 0.497 nan 8.250 nan 0.000 0.446 87 I N 2.347 122.997 120.570 0.133 0.000 2.342 87 I HA 0.226 4.410 4.170 0.022 0.000 0.291 87 I C -0.035 176.207 176.117 0.207 0.000 1.010 87 I CA -0.007 61.413 61.300 0.201 0.000 1.308 87 I CB 0.928 39.104 38.000 0.293 0.000 1.400 87 I HN 0.549 nan 8.210 nan 0.000 0.488 88 E N 4.684 124.973 120.200 0.148 0.000 2.266 88 E HA 0.558 4.922 4.350 0.022 0.000 0.268 88 E C -1.348 175.259 176.600 0.011 0.000 0.879 88 E CA -0.727 55.714 56.400 0.068 0.000 0.762 88 E CB 3.557 33.254 29.700 -0.004 0.000 1.199 88 E HN 0.295 nan 8.360 nan 0.000 0.422 89 V N 2.146 122.032 119.914 -0.047 0.000 2.588 89 V HA 0.496 4.629 4.120 0.022 0.000 0.304 89 V C -1.218 174.823 176.094 -0.088 0.000 1.042 89 V CA -0.084 62.100 62.300 -0.194 0.000 0.877 89 V CB 2.081 33.567 31.823 -0.562 0.000 0.996 89 V HN 0.719 nan 8.190 nan 0.000 0.425 90 T N 7.431 121.941 114.554 -0.073 0.000 2.824 90 T HA 0.764 5.128 4.350 0.022 0.000 0.282 90 T C -1.324 173.387 174.700 0.018 0.000 0.993 90 T CA -0.186 61.863 62.100 -0.085 0.000 0.967 90 T CB 1.180 70.001 68.868 -0.078 0.000 0.960 90 T HN 0.830 nan 8.240 nan 0.000 0.441 91 Y N 0.412 120.676 120.300 -0.059 0.000 2.670 91 Y HA 0.718 5.281 4.550 0.021 0.000 0.334 91 Y C -1.828 174.097 175.900 0.041 0.000 1.185 91 Y CA -1.957 56.137 58.100 -0.009 0.000 1.053 91 Y CB 1.020 39.466 38.460 -0.024 0.000 1.298 91 Y HN 0.560 nan 8.280 nan 0.000 0.459 92 Y N 2.592 122.944 120.300 0.086 0.000 2.353 92 Y HA 0.340 4.903 4.550 0.023 0.000 0.340 92 Y C -0.275 175.691 175.900 0.109 0.000 0.972 92 Y CA -1.055 57.049 58.100 0.006 0.000 1.157 92 Y CB 0.681 39.157 38.460 0.026 0.000 1.157 92 Y HN 0.779 nan 8.280 nan 0.000 0.495 93 D N 5.221 125.438 120.400 -0.305 0.000 2.338 93 D HA 0.036 4.690 4.640 0.022 0.000 0.255 93 D C 0.727 176.793 176.300 -0.390 0.000 1.237 93 D CA 0.110 53.958 54.000 -0.254 0.000 0.883 93 D CB 1.390 41.998 40.800 -0.321 0.000 1.087 93 D HN 0.579 nan 8.370 nan 0.000 0.485 94 K N 3.056 123.401 120.400 -0.091 0.000 2.148 94 K HA -0.021 4.313 4.320 0.022 0.000 0.204 94 K C 1.343 177.902 176.600 -0.068 0.000 1.050 94 K CA 1.118 57.364 56.287 -0.068 0.000 0.942 94 K CB 0.020 32.580 32.500 0.099 0.000 0.724 94 K HN 0.482 nan 8.250 nan 0.000 0.446 95 N N -0.539 118.151 118.700 -0.017 0.000 2.457 95 N HA -0.039 4.715 4.740 0.022 0.000 0.180 95 N C 0.862 176.341 175.510 -0.053 0.000 1.050 95 N CA 0.544 53.589 53.050 -0.009 0.000 0.906 95 N CB 0.209 38.719 38.487 0.039 0.000 0.968 95 N HN 0.126 nan 8.380 nan 0.000 0.445 96 K N 0.583 120.909 120.400 -0.123 0.000 2.391 96 K HA 0.172 4.506 4.320 0.022 0.000 0.197 96 K C -0.162 176.323 176.600 -0.192 0.000 1.087 96 K CA 0.034 56.240 56.287 -0.136 0.000 1.012 96 K CB 0.697 33.109 32.500 -0.147 0.000 0.925 96 K HN -0.077 nan 8.250 nan 0.000 0.547 97 K N 1.470 121.668 120.400 -0.337 0.000 3.071 97 K HA -0.205 4.129 4.320 0.022 0.000 0.265 97 K C -0.862 175.526 176.600 -0.353 0.000 1.060 97 K CA 0.928 56.968 56.287 -0.412 0.000 0.767 97 K CB -1.203 31.265 32.500 -0.053 0.000 1.241 97 K HN 0.168 nan 8.250 nan 0.000 0.486 98 K N 0.518 120.614 120.400 -0.506 0.000 2.443 98 K HA 0.297 4.631 4.320 0.022 0.000 0.251 98 K C -0.664 175.795 176.600 -0.235 0.000 0.972 98 K CA -0.841 55.313 56.287 -0.223 0.000 0.833 98 K CB 2.259 34.658 32.500 -0.169 0.000 1.317 98 K HN 0.150 nan 8.250 nan 0.000 0.441 99 E N 1.685 121.855 120.200 -0.050 0.000 2.301 99 E HA 0.091 4.454 4.350 0.022 0.000 0.275 99 E C -1.222 175.219 176.600 -0.265 0.000 1.030 99 E CA -0.208 56.140 56.400 -0.086 0.000 0.852 99 E CB 1.230 30.921 29.700 -0.014 0.000 1.060 99 E HN 0.407 nan 8.360 nan 0.000 0.401 100 E N 1.713 121.617 120.200 -0.492 0.000 2.266 100 E HA 0.377 4.741 4.350 0.022 0.000 0.268 100 E C -1.728 174.549 176.600 -0.538 0.000 0.879 100 E CA -0.581 55.485 56.400 -0.558 0.000 0.762 100 E CB 2.083 31.277 29.700 -0.844 0.000 1.199 100 E HN 0.339 nan 8.360 nan 0.000 0.422 101 T N 4.063 118.421 114.554 -0.327 0.000 2.879 101 T HA 0.468 4.832 4.350 0.022 0.000 0.290 101 T C -1.084 173.494 174.700 -0.203 0.000 0.993 101 T CA -0.966 60.994 62.100 -0.234 0.000 0.975 101 T CB 0.925 69.693 68.868 -0.167 0.000 0.981 101 T HN 0.181 nan 8.240 nan 0.000 0.439 102 K N 2.254 122.548 120.400 -0.178 0.000 2.259 102 K HA 0.722 5.055 4.320 0.022 0.000 0.252 102 K C -0.434 175.919 176.600 -0.412 0.000 0.936 102 K CA -0.765 55.344 56.287 -0.297 0.000 0.810 102 K CB 2.111 34.482 32.500 -0.214 0.000 1.143 102 K HN 0.756 nan 8.250 nan 0.000 0.427 103 S N 1.436 116.763 115.700 -0.622 0.000 2.526 103 S HA 0.769 5.252 4.470 0.022 0.000 0.293 103 S C -0.800 173.316 174.600 -0.806 0.000 1.092 103 S CA -0.849 57.053 58.200 -0.497 0.000 0.980 103 S CB 0.678 63.734 63.200 -0.241 0.000 1.048 103 S HN 0.359 nan 8.310 nan 0.000 0.483 104 F N 2.045 121.827 119.950 -0.281 0.000 2.540 104 F HA 0.634 5.172 4.527 0.019 0.000 0.317 104 F C -2.362 173.278 175.800 -0.267 0.000 1.104 104 F CA -2.158 55.556 58.000 -0.477 0.000 0.913 104 F CB 2.297 40.494 39.000 -1.338 0.000 1.170 104 F HN 0.389 nan 8.300 nan 0.000 0.450 105 P HA 0.308 nan 4.420 nan 0.000 0.276 105 P C -0.634 176.791 177.300 0.208 0.000 1.244 105 P CA -0.174 62.986 63.100 0.101 0.000 0.801 105 P CB 1.688 33.440 31.700 0.086 0.000 1.006 106 I N 1.939 122.615 120.570 0.175 0.000 2.307 106 I HA 0.264 4.447 4.170 0.022 0.000 0.287 106 I C 0.834 177.036 176.117 0.142 0.000 1.054 106 I CA -0.002 61.414 61.300 0.194 0.000 1.218 106 I CB 0.874 38.968 38.000 0.156 0.000 1.398 106 I HN 0.411 nan 8.210 nan 0.000 0.475 107 T N -0.036 114.606 114.554 0.147 0.000 2.865 107 T HA 0.376 4.740 4.350 0.022 0.000 0.294 107 T C 0.640 175.385 174.700 0.075 0.000 1.119 107 T CA -0.772 61.388 62.100 0.101 0.000 1.007 107 T CB 2.028 70.957 68.868 0.102 0.000 1.225 107 T HN 0.465 nan 8.240 nan 0.000 0.515 108 E N 0.053 120.284 120.200 0.052 0.000 2.106 108 E HA -0.098 4.265 4.350 0.022 0.000 0.192 108 E C 1.904 178.518 176.600 0.023 0.000 0.984 108 E CA 0.840 57.259 56.400 0.031 0.000 0.806 108 E CB -0.000 29.714 29.700 0.023 0.000 0.750 108 E HN 0.673 nan 8.360 nan 0.000 0.458 109 K N 0.383 120.805 120.400 0.037 0.000 2.057 109 K HA -0.075 4.258 4.320 0.022 0.000 0.206 109 K C 0.883 177.501 176.600 0.029 0.000 1.050 109 K CA 1.156 57.462 56.287 0.032 0.000 0.935 109 K CB -0.022 32.506 32.500 0.046 0.000 0.715 109 K HN 0.181 nan 8.250 nan 0.000 0.439 110 G N -0.267 108.574 108.800 0.068 0.000 2.725 110 G HA2 -0.221 3.752 3.960 0.022 0.000 0.220 110 G HA3 -0.221 3.752 3.960 0.022 0.000 0.220 110 G C -0.447 174.543 174.900 0.150 0.000 1.357 110 G CA -0.138 45.001 45.100 0.065 0.000 0.866 110 G HN 0.501 nan 8.290 nan 0.000 0.548 111 F N -2.551 117.394 119.950 -0.008 0.000 2.626 111 F HA 0.783 5.322 4.527 0.021 0.000 0.311 111 F C -0.219 175.523 175.800 -0.096 0.000 1.088 111 F CA -1.625 56.367 58.000 -0.013 0.000 0.949 111 F CB 1.465 40.492 39.000 0.043 0.000 1.322 111 F HN 0.549 nan 8.300 nan 0.000 0.461 112 V N 3.061 122.979 119.914 0.007 0.000 2.465 112 V HA 0.280 4.413 4.120 0.022 0.000 0.279 112 V C 0.056 176.105 176.094 -0.075 0.000 1.045 112 V CA -0.931 61.300 62.300 -0.115 0.000 0.938 112 V CB 1.228 33.037 31.823 -0.024 0.000 0.986 112 V HN 0.737 nan 8.190 nan 0.000 0.467 113 V N 9.126 128.888 119.914 -0.253 0.000 2.493 113 V HA 0.099 4.233 4.120 0.022 0.000 0.292 113 V C -1.426 174.613 176.094 -0.091 0.000 1.016 113 V CA -0.681 61.455 62.300 -0.273 0.000 1.097 113 V CB 0.533 32.090 31.823 -0.442 0.000 0.947 113 V HN 0.791 nan 8.190 nan 0.000 0.479 114 P HA 0.205 nan 4.420 nan 0.000 0.276 114 P C -0.982 176.395 177.300 0.127 0.000 1.252 114 P CA -0.478 62.700 63.100 0.130 0.000 0.802 114 P CB 0.998 32.849 31.700 0.252 0.000 1.035 115 D N 1.053 121.505 120.400 0.087 0.000 2.412 115 D HA 0.195 4.849 4.640 0.022 0.000 0.224 115 D C 0.313 176.634 176.300 0.035 0.000 1.093 115 D CA -0.335 53.698 54.000 0.055 0.000 0.850 115 D CB -0.107 40.706 40.800 0.021 0.000 1.046 115 D HN 0.177 nan 8.370 nan 0.000 0.507 116 L N 2.866 124.102 121.223 0.022 0.000 2.700 116 L HA 0.070 4.423 4.340 0.022 0.000 0.234 116 L C 2.093 178.887 176.870 -0.127 0.000 1.156 116 L CA -0.091 54.701 54.840 -0.081 0.000 0.946 116 L CB -0.062 41.884 42.059 -0.188 0.000 1.216 116 L HN 0.356 nan 8.230 nan 0.000 0.493 117 S N -0.569 115.085 115.700 -0.076 0.000 2.440 117 S HA -0.216 4.268 4.470 0.022 0.000 0.240 117 S C 1.514 176.039 174.600 -0.125 0.000 1.014 117 S CA 1.302 59.460 58.200 -0.070 0.000 0.980 117 S CB -0.177 63.001 63.200 -0.036 0.000 0.775 117 S HN 0.485 nan 8.310 nan 0.000 0.499 118 E N 0.802 120.862 120.200 -0.234 0.000 2.204 118 E HA -0.031 4.332 4.350 0.022 0.000 0.194 118 E C 1.614 177.967 176.600 -0.413 0.000 0.989 118 E CA 1.505 57.696 56.400 -0.348 0.000 0.824 118 E CB -0.280 29.131 29.700 -0.482 0.000 0.756 118 E HN 0.880 nan 8.360 nan 0.000 0.477 119 H N -1.416 117.589 119.070 -0.108 0.000 2.695 119 H HA 0.446 5.016 4.556 0.023 0.000 0.267 119 H C 0.141 175.438 175.328 -0.051 0.000 0.973 119 H CA 0.021 56.016 56.048 -0.089 0.000 1.223 119 H CB 1.576 31.202 29.762 -0.226 0.000 1.442 119 H HN -0.028 nan 8.280 nan 0.000 0.478 120 I N 1.413 121.985 120.570 0.004 0.000 2.710 120 I HA 0.088 4.271 4.170 0.022 0.000 0.290 120 I C -0.112 176.010 176.117 0.009 0.000 1.318 120 I CA -0.682 60.635 61.300 0.029 0.000 1.045 120 I CB 1.590 39.620 38.000 0.050 0.000 1.307 120 I HN 0.118 nan 8.210 nan 0.000 0.424 121 K N 3.734 124.155 120.400 0.035 0.000 2.228 121 K HA 0.059 4.393 4.320 0.022 0.000 0.202 121 K C 0.178 176.824 176.600 0.077 0.000 1.051 121 K CA 0.898 57.210 56.287 0.042 0.000 0.960 121 K CB -0.145 32.378 32.500 0.038 0.000 0.743 121 K HN 0.628 nan 8.250 nan 0.000 0.458 122 N N 1.393 120.157 118.700 0.107 0.000 2.813 122 N HA 0.229 4.982 4.740 0.022 0.000 0.282 122 N C -2.968 172.655 175.510 0.189 0.000 1.748 122 N CA -2.068 51.096 53.050 0.190 0.000 0.860 122 N CB 0.736 39.352 38.487 0.214 0.000 1.204 122 N HN 0.008 nan 8.380 nan 0.000 0.490 123 P HA 0.220 nan 4.420 nan 0.000 0.276 123 P C 0.301 177.385 177.300 -0.359 0.000 1.230 123 P CA 0.113 63.150 63.100 -0.104 0.000 0.776 123 P CB 1.118 32.712 31.700 -0.177 0.000 0.888 124 G N 2.770 111.255 108.800 -0.525 0.000 2.356 124 G HA2 0.434 4.408 3.960 0.022 0.000 0.312 124 G HA3 0.434 4.408 3.960 0.022 0.000 0.312 124 G C -0.880 173.701 174.900 -0.532 0.000 1.096 124 G CA -0.409 44.099 45.100 -0.986 0.000 0.950 124 G HN 0.269 nan 8.290 nan 0.000 0.428 125 F N 2.407 122.123 119.950 -0.391 0.000 2.404 125 F HA 0.236 4.776 4.527 0.022 0.000 0.359 125 F C 0.570 176.302 175.800 -0.112 0.000 1.134 125 F CA -0.828 57.086 58.000 -0.144 0.000 1.160 125 F CB 0.854 39.797 39.000 -0.095 0.000 1.186 125 F HN 0.253 nan 8.300 nan 0.000 0.526 126 N N 3.817 122.545 118.700 0.047 0.000 2.472 126 N HA 0.340 5.093 4.740 0.022 0.000 0.277 126 N C -1.037 174.518 175.510 0.076 0.000 1.081 126 N CA -0.466 52.609 53.050 0.041 0.000 0.973 126 N CB 1.766 40.266 38.487 0.020 0.000 1.105 126 N HN 0.450 nan 8.380 nan 0.000 0.470 127 L N 3.691 124.950 121.223 0.059 0.000 2.401 127 L HA 0.536 4.889 4.340 0.022 0.000 0.263 127 L C -1.307 175.596 176.870 0.054 0.000 1.004 127 L CA -0.227 54.656 54.840 0.072 0.000 0.881 127 L CB 0.287 42.397 42.059 0.084 0.000 1.219 127 L HN 0.459 nan 8.230 nan 0.000 0.441 128 I N 4.220 124.821 120.570 0.052 0.000 2.359 128 I HA 0.520 4.704 4.170 0.022 0.000 0.284 128 I C 0.101 176.247 176.117 0.047 0.000 1.018 128 I CA -0.098 61.231 61.300 0.047 0.000 1.173 128 I CB 1.470 39.495 38.000 0.043 0.000 1.326 128 I HN 0.596 nan 8.210 nan 0.000 0.462 129 T N 5.010 119.594 114.554 0.051 0.000 2.739 129 T HA 0.332 4.695 4.350 0.022 0.000 0.303 129 T C -1.350 173.376 174.700 0.044 0.000 1.389 129 T CA -0.732 61.396 62.100 0.047 0.000 1.001 129 T CB 2.048 70.949 68.868 0.055 0.000 1.436 129 T HN 0.511 nan 8.240 nan 0.000 0.500 130 K N 1.616 122.038 120.400 0.036 0.000 2.130 130 K HA 0.711 5.045 4.320 0.022 0.000 0.268 130 K C -0.806 175.813 176.600 0.032 0.000 0.983 130 K CA -0.705 55.599 56.287 0.027 0.000 0.893 130 K CB 1.056 33.568 32.500 0.020 0.000 1.066 130 K HN 0.503 nan 8.250 nan 0.000 0.450 131 V N 0.763 120.692 119.914 0.026 0.000 2.709 131 V HA 0.499 4.633 4.120 0.022 0.000 0.308 131 V C -0.701 175.406 176.094 0.021 0.000 1.062 131 V CA -1.023 61.297 62.300 0.034 0.000 0.901 131 V CB 1.677 33.529 31.823 0.049 0.000 1.003 131 V HN 0.414 nan 8.190 nan 0.000 0.425 132 V N 6.415 126.349 119.914 0.032 0.000 2.461 132 V HA 0.499 4.632 4.120 0.022 0.000 0.275 132 V C 0.326 176.455 176.094 0.058 0.000 1.047 132 V CA -0.090 62.230 62.300 0.034 0.000 0.955 132 V CB 0.884 32.729 31.823 0.037 0.000 0.988 132 V HN 0.921 nan 8.190 nan 0.000 0.471 133 I N 2.666 123.280 120.570 0.073 0.000 2.846 133 I HA 0.984 5.168 4.170 0.022 0.000 0.307 133 I C -0.487 175.784 176.117 0.256 0.000 1.053 133 I CA -0.747 60.652 61.300 0.165 0.000 1.050 133 I CB 2.386 40.480 38.000 0.156 0.000 1.239 133 I HN 0.793 nan 8.210 nan 0.000 0.439 134 E N 2.386 122.769 120.200 0.305 0.000 2.423 134 E HA 0.442 4.806 4.350 0.022 0.000 0.280 134 E C -1.696 174.775 176.600 -0.215 0.000 1.030 134 E CA -1.224 55.261 56.400 0.141 0.000 0.812 134 E CB 1.759 31.487 29.700 0.046 0.000 1.313 134 E HN 0.535 nan 8.360 nan 0.000 0.456 135 K N 1.497 121.589 120.400 -0.512 0.000 2.295 135 K HA 0.183 4.516 4.320 0.022 0.000 0.270 135 K C 0.022 176.446 176.600 -0.295 0.000 1.011 135 K CA -0.228 55.649 56.287 -0.683 0.000 0.953 135 K CB 0.780 32.952 32.500 -0.546 0.000 0.956 135 K HN 0.320 nan 8.250 nan 0.000 0.477 136 K N 0.000 120.259 120.400 -0.234 0.000 2.780 136 K HA 0.000 4.333 4.320 0.022 0.000 0.191 136 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 136 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543