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 1c76_1_A DATA FIRST_RESID 16 DATA SEQUENCE SYFEPTGPYL MVNVTGVDGK 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 0.000 174.637 174.600 0.061 0.000 1.055 16 S CA 0.000 58.252 58.200 0.086 0.000 1.107 16 S CB 0.000 63.254 63.200 0.091 0.000 0.593 17 Y N 4.450 124.690 120.300 -0.099 0.000 2.475 17 Y HA 0.460 5.022 4.550 0.021 0.000 0.289 17 Y C -0.258 175.390 175.900 -0.420 0.000 1.121 17 Y CA 0.606 58.520 58.100 -0.309 0.000 1.257 17 Y CB 0.155 38.327 38.460 -0.481 0.000 1.026 17 Y HN 0.577 nan 8.280 nan 0.000 0.555 18 F N 1.212 121.082 119.950 -0.134 0.000 2.509 18 F HA 0.281 4.819 4.527 0.018 0.000 0.334 18 F C 0.384 176.094 175.800 -0.150 0.000 1.060 18 F CA -1.448 56.438 58.000 -0.190 0.000 0.997 18 F CB 0.428 39.392 39.000 -0.060 0.000 1.271 18 F HN -0.051 nan 8.300 nan 0.000 0.488 19 E N 1.393 121.637 120.200 0.073 0.000 2.436 19 E HA 0.178 4.539 4.350 0.019 0.000 0.262 19 E C -2.617 173.981 176.600 -0.003 0.000 1.063 19 E CA -1.529 54.861 56.400 -0.017 0.000 0.944 19 E CB -0.313 29.384 29.700 -0.005 0.000 0.950 19 E HN 0.165 nan 8.360 nan 0.000 0.444 20 P HA -0.015 nan 4.420 nan 0.000 0.270 20 P C 0.173 177.495 177.300 0.036 0.000 1.223 20 P CA -0.108 62.953 63.100 -0.066 0.000 0.785 20 P CB 0.710 32.252 31.700 -0.262 0.000 0.923 21 T N -2.326 112.267 114.554 0.066 0.000 3.023 21 T HA 0.409 4.770 4.350 0.019 0.000 0.253 21 T C 0.781 175.545 174.700 0.107 0.000 1.038 21 T CA 0.046 62.191 62.100 0.074 0.000 0.962 21 T CB -0.107 68.789 68.868 0.047 0.000 1.018 21 T HN 0.494 nan 8.240 nan 0.000 0.521 22 G N 1.225 110.116 108.800 0.151 0.000 3.022 22 G HA2 0.660 4.631 3.960 0.019 0.000 0.284 22 G HA3 0.660 4.631 3.960 0.019 0.000 0.284 22 G C -3.264 171.806 174.900 0.284 0.000 1.375 22 G CA -2.021 43.183 45.100 0.174 0.000 0.902 22 G HN -0.085 nan 8.290 nan 0.000 0.538 23 P HA 0.313 nan 4.420 nan 0.000 0.268 23 P C -1.362 176.134 177.300 0.326 0.000 1.204 23 P CA 0.449 63.711 63.100 0.269 0.000 0.768 23 P CB 0.253 32.073 31.700 0.201 0.000 0.842 24 Y N 1.129 121.570 120.300 0.236 0.000 2.581 24 Y HA 0.655 5.214 4.550 0.016 0.000 0.337 24 Y C -1.721 174.308 175.900 0.215 0.000 1.108 24 Y CA -1.988 56.215 58.100 0.173 0.000 1.033 24 Y CB 0.601 39.144 38.460 0.138 0.000 1.318 24 Y HN 0.139 nan 8.280 nan 0.000 0.459 25 L N 4.139 125.461 121.223 0.164 0.000 2.292 25 L HA 0.561 4.913 4.340 0.019 0.000 0.284 25 L C -0.765 176.222 176.870 0.195 0.000 1.065 25 L CA -0.649 54.244 54.840 0.089 0.000 0.806 25 L CB 1.176 43.174 42.059 -0.101 0.000 1.175 25 L HN 0.850 nan 8.230 nan 0.000 0.431 26 M N 6.160 125.833 119.600 0.121 0.000 2.066 26 M HA 0.365 4.856 4.480 0.019 0.000 0.340 26 M C -1.462 174.875 176.300 0.061 0.000 1.053 26 M CA -0.463 54.887 55.300 0.083 0.000 0.983 26 M CB 1.255 33.938 32.600 0.140 0.000 1.520 26 M HN 0.382 nan 8.290 nan 0.000 0.428 27 V N 5.841 125.779 119.914 0.040 0.000 2.370 27 V HA 0.348 4.479 4.120 0.019 0.000 0.279 27 V C -0.288 175.847 176.094 0.068 0.000 1.029 27 V CA -0.582 61.778 62.300 0.101 0.000 0.870 27 V CB 1.475 33.435 31.823 0.228 0.000 0.984 27 V HN 0.747 nan 8.190 nan 0.000 0.451 28 N N 3.523 122.274 118.700 0.086 0.000 2.716 28 N HA 0.497 5.248 4.740 0.019 0.000 0.253 28 N C -1.185 174.375 175.510 0.083 0.000 1.170 28 N CA 0.042 53.149 53.050 0.095 0.000 0.807 28 N CB 1.701 40.246 38.487 0.097 0.000 1.183 28 N HN 0.459 nan 8.380 nan 0.000 0.524 29 V N 1.218 121.183 119.914 0.084 0.000 2.769 29 V HA 0.600 4.731 4.120 0.019 0.000 0.312 29 V C -0.480 175.635 176.094 0.035 0.000 1.061 29 V CA -0.332 62.001 62.300 0.055 0.000 0.931 29 V CB 2.188 34.041 31.823 0.050 0.000 1.010 29 V HN 0.478 nan 8.190 nan 0.000 0.433 30 T N 4.710 119.271 114.554 0.012 0.000 2.758 30 T HA 0.571 4.933 4.350 0.019 0.000 0.285 30 T C 0.140 174.809 174.700 -0.051 0.000 0.981 30 T CA -0.070 62.021 62.100 -0.015 0.000 0.965 30 T CB 1.181 70.046 68.868 -0.005 0.000 0.927 30 T HN 0.988 nan 8.240 nan 0.000 0.448 31 G N 1.996 110.728 108.800 -0.113 0.000 2.332 31 G HA2 0.596 4.567 3.960 0.019 0.000 0.310 31 G HA3 0.596 4.567 3.960 0.019 0.000 0.310 31 G C -0.164 174.647 174.900 -0.149 0.000 1.123 31 G CA -0.582 44.427 45.100 -0.152 0.000 0.873 31 G HN 0.796 nan 8.290 nan 0.000 0.460 32 V N -0.026 119.835 119.914 -0.088 0.000 3.126 32 V HA 0.842 4.973 4.120 0.019 0.000 0.314 32 V C -0.482 175.596 176.094 -0.027 0.000 1.138 32 V CA -1.146 61.117 62.300 -0.061 0.000 1.034 32 V CB 2.053 33.857 31.823 -0.032 0.000 1.075 32 V HN 0.714 nan 8.190 nan 0.000 0.442 33 D N 0.633 121.032 120.400 -0.001 0.000 2.529 33 D HA 0.439 5.090 4.640 0.019 0.000 0.273 33 D C 1.307 177.623 176.300 0.026 0.000 1.197 33 D CA 0.059 54.080 54.000 0.035 0.000 1.070 33 D CB 0.773 41.605 40.800 0.053 0.000 1.134 33 D HN 0.788 nan 8.370 nan 0.000 0.590 34 G N -1.056 107.763 108.800 0.032 0.000 2.479 34 G HA2 -0.301 3.670 3.960 0.019 0.000 0.220 34 G HA3 -0.301 3.670 3.960 0.019 0.000 0.220 34 G C 1.158 176.067 174.900 0.014 0.000 1.115 34 G CA 0.807 45.918 45.100 0.020 0.000 0.757 34 G HN 0.534 nan 8.290 nan 0.000 0.560 35 K N -0.032 120.378 120.400 0.017 0.000 2.374 35 K HA 0.327 4.658 4.320 0.019 0.000 0.196 35 K C 1.065 177.671 176.600 0.009 0.000 1.023 35 K CA 0.489 56.784 56.287 0.013 0.000 1.103 35 K CB -0.056 32.453 32.500 0.016 0.000 0.848 35 K HN 0.254 nan 8.250 nan 0.000 0.528 36 G N 1.836 110.640 108.800 0.006 0.000 2.368 36 G HA2 -0.200 3.771 3.960 0.019 0.000 0.290 36 G HA3 -0.200 3.771 3.960 0.019 0.000 0.290 36 G C -1.129 173.772 174.900 0.001 0.000 1.098 36 G CA -0.285 44.816 45.100 0.001 0.000 1.073 36 G HN 0.348 nan 8.290 nan 0.000 0.511 37 N N 0.182 118.882 118.700 -0.000 0.000 2.342 37 N HA 0.362 5.113 4.740 0.019 0.000 0.293 37 N C -0.164 175.336 175.510 -0.017 0.000 1.026 37 N CA -0.558 52.492 53.050 -0.000 0.000 0.857 37 N CB 1.881 40.375 38.487 0.011 0.000 1.256 37 N HN 0.629 nan 8.380 nan 0.000 0.484 38 E N 2.486 122.673 120.200 -0.022 0.000 2.338 38 E HA 0.145 4.506 4.350 0.019 0.000 0.272 38 E C 0.236 176.794 176.600 -0.070 0.000 1.029 38 E CA -0.149 56.223 56.400 -0.046 0.000 0.872 38 E CB 0.698 30.380 29.700 -0.029 0.000 1.015 38 E HN 0.519 nan 8.360 nan 0.000 0.417 39 L N 3.632 124.761 121.223 -0.158 0.000 2.577 39 L HA 0.278 4.630 4.340 0.019 0.000 0.225 39 L C -0.027 176.640 176.870 -0.339 0.000 1.053 39 L CA -0.169 54.522 54.840 -0.250 0.000 0.866 39 L CB 0.353 42.123 42.059 -0.482 0.000 1.132 39 L HN 0.429 nan 8.230 nan 0.000 0.486 40 L N -0.242 120.768 121.223 -0.355 0.000 2.436 40 L HA 0.525 4.877 4.340 0.019 0.000 0.268 40 L C -0.427 176.398 176.870 -0.076 0.000 0.974 40 L CA -0.227 54.455 54.840 -0.264 0.000 0.826 40 L CB 2.039 43.793 42.059 -0.508 0.000 1.291 40 L HN -0.156 nan 8.230 nan 0.000 0.406 41 S N 4.604 120.336 115.700 0.053 0.000 2.617 41 S HA 0.554 5.036 4.470 0.019 0.000 0.269 41 S C -2.510 172.202 174.600 0.187 0.000 1.292 41 S CA -0.876 57.383 58.200 0.098 0.000 1.010 41 S CB 0.678 63.938 63.200 0.100 0.000 0.944 41 S HN 0.549 nan 8.310 nan 0.000 0.536 42 P HA 0.103 nan 4.420 nan 0.000 0.262 42 P C -0.933 176.502 177.300 0.223 0.000 1.182 42 P CA 0.456 63.647 63.100 0.152 0.000 0.761 42 P CB 0.152 31.910 31.700 0.096 0.000 0.795 43 H N 1.454 120.567 119.070 0.072 0.000 2.539 43 H HA 0.259 4.824 4.556 0.016 0.000 0.332 43 H C -0.720 174.679 175.328 0.118 0.000 1.031 43 H CA -0.591 55.514 56.048 0.096 0.000 1.206 43 H CB 0.268 30.080 29.762 0.084 0.000 1.446 43 H HN 0.357 nan 8.280 nan 0.000 0.496 44 Y N 4.522 124.860 120.300 0.063 0.000 2.650 44 Y HA 0.324 4.878 4.550 0.008 0.000 0.331 44 Y C -0.590 175.342 175.900 0.053 0.000 1.165 44 Y CA 0.149 58.283 58.100 0.056 0.000 1.473 44 Y CB 0.162 38.629 38.460 0.012 0.000 1.224 44 Y HN 0.418 nan 8.280 nan 0.000 0.533 45 V N 7.447 127.075 119.914 -0.476 0.000 2.808 45 V HA 0.477 4.608 4.120 0.019 0.000 0.308 45 V C -1.417 174.276 176.094 -0.669 0.000 1.099 45 V CA -0.501 61.530 62.300 -0.449 0.000 0.920 45 V CB 1.863 33.572 31.823 -0.190 0.000 1.014 45 V HN 0.869 nan 8.190 nan 0.000 0.425 46 E N 5.562 125.379 120.200 -0.638 0.000 2.212 46 E HA 0.665 5.027 4.350 0.019 0.000 0.268 46 E C -1.943 174.415 176.600 -0.403 0.000 0.902 46 E CA -0.738 55.441 56.400 -0.368 0.000 0.779 46 E CB 2.309 31.891 29.700 -0.197 0.000 1.172 46 E HN 0.528 nan 8.360 nan 0.000 0.409 47 F N 1.943 121.942 119.950 0.082 0.000 2.539 47 F HA 0.367 4.902 4.527 0.013 0.000 0.318 47 F C -2.259 173.608 175.800 0.112 0.000 1.135 47 F CA -2.458 55.601 58.000 0.097 0.000 0.915 47 F CB 2.100 41.136 39.000 0.059 0.000 1.176 47 F HN 0.303 nan 8.300 nan 0.000 0.440 48 P HA 0.295 nan 4.420 nan 0.000 0.269 48 P C -0.772 176.633 177.300 0.175 0.000 1.209 48 P CA 0.118 63.358 63.100 0.234 0.000 0.776 48 P CB 1.448 33.253 31.700 0.175 0.000 0.876 49 I N -1.281 119.356 120.570 0.113 0.000 2.894 49 I HA 0.607 4.788 4.170 0.019 0.000 0.302 49 I C -1.036 175.073 176.117 -0.014 0.000 1.188 49 I CA -1.536 59.770 61.300 0.010 0.000 1.014 49 I CB 2.794 40.722 38.000 -0.119 0.000 1.242 49 I HN 0.187 nan 8.210 nan 0.000 0.430 50 K N 2.836 123.207 120.400 -0.048 0.000 2.221 50 K HA 0.704 5.035 4.320 0.019 0.000 0.258 50 K C -2.962 173.581 176.600 -0.094 0.000 0.944 50 K CA -1.893 54.368 56.287 -0.043 0.000 0.823 50 K CB 1.217 33.708 32.500 -0.014 0.000 1.113 50 K HN 0.259 nan 8.250 nan 0.000 0.431 51 P HA -0.056 nan 4.420 nan 0.000 0.266 51 P C 0.740 177.994 177.300 -0.077 0.000 1.193 51 P CA 0.973 64.026 63.100 -0.078 0.000 0.770 51 P CB 0.521 32.210 31.700 -0.019 0.000 0.836 52 G N 0.717 109.463 108.800 -0.090 0.000 2.241 52 G HA2 -0.223 3.748 3.960 0.019 0.000 0.244 52 G HA3 -0.223 3.748 3.960 0.019 0.000 0.244 52 G C 0.413 175.251 174.900 -0.103 0.000 0.998 52 G CA 0.189 45.244 45.100 -0.074 0.000 0.621 52 G HN 0.659 nan 8.290 nan 0.000 0.519 53 T N 2.090 116.558 114.554 -0.143 0.000 2.918 53 T HA 0.510 4.871 4.350 0.019 0.000 0.302 53 T C 0.350 174.907 174.700 -0.237 0.000 1.045 53 T CA 0.961 62.964 62.100 -0.162 0.000 1.114 53 T CB 1.151 69.916 68.868 -0.172 0.000 0.965 53 T HN 0.218 nan 8.240 nan 0.000 0.540 54 T N 4.342 118.770 114.554 -0.211 0.000 2.749 54 T HA 0.454 4.815 4.350 0.019 0.000 0.287 54 T C -0.147 174.363 174.700 -0.316 0.000 0.970 54 T CA -0.528 61.411 62.100 -0.267 0.000 0.980 54 T CB 0.281 69.056 68.868 -0.156 0.000 0.924 54 T HN 0.312 nan 8.240 nan 0.000 0.456 55 L N 4.535 125.431 121.223 -0.546 0.000 2.265 55 L HA 0.480 4.832 4.340 0.019 0.000 0.289 55 L C 1.011 177.691 176.870 -0.316 0.000 1.033 55 L CA -0.696 53.871 54.840 -0.456 0.000 0.814 55 L CB 1.190 42.838 42.059 -0.685 0.000 1.203 55 L HN 0.742 nan 8.230 nan 0.000 0.423 56 T N -1.544 112.929 114.554 -0.136 0.000 2.938 56 T HA 0.270 4.631 4.350 0.019 0.000 0.285 56 T C 0.869 175.562 174.700 -0.012 0.000 1.028 56 T CA -0.825 61.244 62.100 -0.051 0.000 1.005 56 T CB 2.156 71.001 68.868 -0.039 0.000 1.157 56 T HN 0.538 nan 8.240 nan 0.000 0.550 57 K N 0.105 120.511 120.400 0.011 0.000 2.057 57 K HA -0.149 4.183 4.320 0.019 0.000 0.207 57 K C 2.121 178.702 176.600 -0.031 0.000 1.049 57 K CA 1.591 57.881 56.287 0.006 0.000 0.931 57 K CB -0.149 32.356 32.500 0.008 0.000 0.714 57 K HN 0.760 nan 8.250 nan 0.000 0.440 58 E N 0.350 120.534 120.200 -0.028 0.000 2.106 58 E HA -0.170 4.191 4.350 0.019 0.000 0.192 58 E C 1.783 178.376 176.600 -0.011 0.000 0.984 58 E CA 1.197 57.576 56.400 -0.035 0.000 0.806 58 E CB 0.203 29.916 29.700 0.020 0.000 0.750 58 E HN 0.284 nan 8.360 nan 0.000 0.458 59 K N 0.159 120.553 120.400 -0.010 0.000 2.097 59 K HA -0.115 4.217 4.320 0.019 0.000 0.205 59 K C 2.128 178.695 176.600 -0.053 0.000 1.050 59 K CA 0.989 57.246 56.287 -0.049 0.000 0.938 59 K CB -0.077 32.400 32.500 -0.039 0.000 0.718 59 K HN 0.161 nan 8.250 nan 0.000 0.442 60 I N 1.653 122.229 120.570 0.010 0.000 2.286 60 I HA -0.248 3.934 4.170 0.019 0.000 0.248 60 I C 2.075 178.141 176.117 -0.084 0.000 1.115 60 I CA 1.350 62.675 61.300 0.042 0.000 1.392 60 I CB -0.203 37.822 38.000 0.040 0.000 1.065 60 I HN 0.192 nan 8.210 nan 0.000 0.418 61 E N -0.107 119.986 120.200 -0.178 0.000 2.153 61 E HA -0.229 4.132 4.350 0.019 0.000 0.194 61 E C 2.076 178.366 176.600 -0.516 0.000 0.988 61 E CA 1.319 57.538 56.400 -0.302 0.000 0.811 61 E CB -0.180 29.310 29.700 -0.351 0.000 0.746 61 E HN 0.553 nan 8.360 nan 0.000 0.466 62 Y N -0.365 119.628 120.300 -0.511 0.000 2.200 62 Y HA -0.222 4.339 4.550 0.020 0.000 0.290 62 Y C 2.081 177.180 175.900 -1.334 0.000 1.137 62 Y CA 1.179 58.671 58.100 -1.013 0.000 1.163 62 Y CB -0.253 37.495 38.460 -1.188 0.000 0.988 62 Y HN 0.039 nan 8.280 nan 0.000 0.518 63 Y N -0.570 119.244 120.300 -0.810 0.000 2.165 63 Y HA -0.281 4.282 4.550 0.022 0.000 0.286 63 Y C 2.635 178.336 175.900 -0.332 0.000 1.155 63 Y CA 1.576 59.216 58.100 -0.767 0.000 1.164 63 Y CB -1.120 36.978 38.460 -0.603 0.000 0.978 63 Y HN 0.096 nan 8.280 nan 0.000 0.513 64 V N -2.074 117.794 119.914 -0.077 0.000 2.427 64 V HA -0.204 3.928 4.120 0.019 0.000 0.248 64 V C 1.829 177.950 176.094 0.045 0.000 1.051 64 V CA 1.960 64.280 62.300 0.033 0.000 1.048 64 V CB -0.603 31.221 31.823 0.002 0.000 0.666 64 V HN 0.363 nan 8.190 nan 0.000 0.456 65 E N -0.029 120.116 120.200 -0.090 0.000 2.051 65 E HA -0.201 4.160 4.350 0.019 0.000 0.192 65 E C 1.955 178.719 176.600 0.273 0.000 0.991 65 E CA 2.073 58.487 56.400 0.023 0.000 0.799 65 E CB -0.308 29.334 29.700 -0.096 0.000 0.748 65 E HN 0.857 nan 8.360 nan 0.000 0.449 66 W N 0.650 122.057 121.300 0.178 0.000 2.338 66 W HA -0.177 4.494 4.660 0.019 0.000 0.304 66 W C 2.536 179.257 176.519 0.336 0.000 1.212 66 W CA 0.107 57.605 57.345 0.256 0.000 1.264 66 W CB -0.166 29.492 29.460 0.330 0.000 1.142 66 W HN 0.112 nan 8.180 nan 0.000 0.512 67 A N 0.670 123.865 122.820 0.626 0.000 1.972 67 A HA -0.158 4.173 4.320 0.019 0.000 0.219 67 A C 1.908 179.643 177.584 0.253 0.000 1.169 67 A CA 1.266 53.571 52.037 0.446 0.000 0.635 67 A CB -0.900 18.332 19.000 0.388 0.000 0.810 67 A HN 0.356 nan 8.150 nan 0.000 0.446 68 L N -0.632 120.725 121.223 0.223 0.000 2.291 68 L HA -0.106 4.246 4.340 0.019 0.000 0.214 68 L C 1.386 178.352 176.870 0.160 0.000 1.120 68 L CA 0.760 55.690 54.840 0.150 0.000 0.799 68 L CB -0.449 41.705 42.059 0.159 0.000 0.925 68 L HN 0.255 nan 8.230 nan 0.000 0.446 69 D N 0.683 121.211 120.400 0.214 0.000 2.350 69 D HA -0.078 4.573 4.640 0.019 0.000 0.216 69 D C 1.620 177.996 176.300 0.128 0.000 0.968 69 D CA 0.933 55.040 54.000 0.180 0.000 0.894 69 D CB 0.221 41.146 40.800 0.209 0.000 0.909 69 D HN 0.274 nan 8.370 nan 0.000 0.520 70 A N 0.439 123.333 122.820 0.123 0.000 2.532 70 A HA 0.317 4.648 4.320 0.019 0.000 0.273 70 A C 0.836 178.459 177.584 0.065 0.000 1.342 70 A CA 0.034 52.129 52.037 0.096 0.000 0.929 70 A CB -0.243 18.822 19.000 0.107 0.000 1.051 70 A HN 0.217 nan 8.150 nan 0.000 0.521 71 T N -6.253 108.319 114.554 0.030 0.000 2.681 71 T HA 0.581 4.943 4.350 0.019 0.000 0.296 71 T C 0.886 175.580 174.700 -0.011 0.000 1.157 71 T CA 0.199 62.277 62.100 -0.037 0.000 1.025 71 T CB 1.028 69.789 68.868 -0.178 0.000 1.441 71 T HN 0.547 nan 8.240 nan 0.000 0.504 72 A N -0.648 122.139 122.820 -0.056 0.000 2.168 72 A HA 0.206 4.538 4.320 0.019 0.000 0.215 72 A C 0.877 178.252 177.584 -0.348 0.000 1.152 72 A CA 0.590 52.508 52.037 -0.198 0.000 0.716 72 A CB -1.059 17.754 19.000 -0.312 0.000 0.794 72 A HN 0.768 nan 8.150 nan 0.000 0.465 73 Y N 0.173 120.385 120.300 -0.146 0.000 2.683 73 Y HA 0.130 4.694 4.550 0.024 0.000 0.297 73 Y C 1.733 177.701 175.900 0.115 0.000 1.147 73 Y CA 0.045 58.019 58.100 -0.211 0.000 1.274 73 Y CB -0.046 38.064 38.460 -0.584 0.000 1.143 73 Y HN 0.479 nan 8.280 nan 0.000 0.527 74 K N -0.222 120.286 120.400 0.180 0.000 2.160 74 K HA -0.228 4.104 4.320 0.019 0.000 0.206 74 K C 0.645 177.390 176.600 0.241 0.000 1.047 74 K CA 2.102 58.505 56.287 0.194 0.000 0.930 74 K CB -0.285 32.290 32.500 0.126 0.000 0.720 74 K HN 0.272 nan 8.250 nan 0.000 0.450 75 E N -0.022 120.352 120.200 0.290 0.000 2.476 75 E HA 0.138 4.499 4.350 0.019 0.000 0.191 75 E C -0.597 176.117 176.600 0.190 0.000 1.064 75 E CA -0.122 56.405 56.400 0.211 0.000 0.866 75 E CB -0.094 29.683 29.700 0.129 0.000 0.952 75 E HN 0.153 nan 8.360 nan 0.000 0.492 76 F N 2.355 122.367 119.950 0.103 0.000 2.377 76 F HA 0.367 4.906 4.527 0.021 0.000 0.328 76 F C 1.103 176.944 175.800 0.067 0.000 1.094 76 F CA -1.107 56.952 58.000 0.099 0.000 1.093 76 F CB 0.790 39.881 39.000 0.152 0.000 1.214 76 F HN -0.120 nan 8.300 nan 0.000 0.518 77 R N 1.597 122.168 120.500 0.118 0.000 2.832 77 R HA 0.691 5.042 4.340 0.019 0.000 0.271 77 R C -1.333 174.989 176.300 0.038 0.000 0.996 77 R CA -0.871 55.262 56.100 0.056 0.000 0.977 77 R CB 0.835 31.132 30.300 -0.005 0.000 1.168 77 R HN 0.520 nan 8.270 nan 0.000 0.482 78 V N 0.956 120.850 119.914 -0.034 0.000 2.530 78 V HA 0.220 4.351 4.120 0.019 0.000 0.282 78 V C 0.499 176.558 176.094 -0.059 0.000 1.048 78 V CA -0.254 62.019 62.300 -0.046 0.000 0.997 78 V CB 1.355 33.121 31.823 -0.094 0.000 0.987 78 V HN 0.586 nan 8.190 nan 0.000 0.477 79 V N 4.245 124.141 119.914 -0.030 0.000 2.795 79 V HA 0.281 4.413 4.120 0.019 0.000 0.243 79 V C 0.758 176.829 176.094 -0.039 0.000 1.069 79 V CA 1.415 63.695 62.300 -0.032 0.000 1.089 79 V CB -0.492 31.324 31.823 -0.011 0.000 0.756 79 V HN 1.171 nan 8.190 nan 0.000 0.471 80 E N -0.646 119.534 120.200 -0.034 0.000 2.431 80 E HA 0.329 4.690 4.350 0.019 0.000 0.287 80 E C -1.900 174.684 176.600 -0.027 0.000 1.032 80 E CA -0.621 55.759 56.400 -0.033 0.000 0.839 80 E CB 1.013 30.700 29.700 -0.022 0.000 1.218 80 E HN 0.142 nan 8.360 nan 0.000 0.424 81 L N 2.178 123.384 121.223 -0.028 0.000 2.379 81 L HA 0.328 4.680 4.340 0.019 0.000 0.269 81 L C 0.162 177.027 176.870 -0.008 0.000 1.084 81 L CA -0.818 54.012 54.840 -0.017 0.000 0.802 81 L CB 1.230 43.279 42.059 -0.017 0.000 1.175 81 L HN 0.679 nan 8.230 nan 0.000 0.448 82 D N 4.275 124.674 120.400 -0.001 0.000 2.451 82 D HA -0.019 4.633 4.640 0.019 0.000 0.254 82 D C -1.500 174.803 176.300 0.006 0.000 1.204 82 D CA -1.221 52.780 54.000 0.002 0.000 0.896 82 D CB 1.232 42.035 40.800 0.006 0.000 1.136 82 D HN 0.257 nan 8.370 nan 0.000 0.499 83 P HA -0.124 nan 4.420 nan 0.000 0.225 83 P C 0.845 178.152 177.300 0.012 0.000 1.148 83 P CA 0.661 63.765 63.100 0.007 0.000 0.779 83 P CB 0.139 31.841 31.700 0.004 0.000 0.780 84 S N -1.602 114.103 115.700 0.009 0.000 2.605 84 S HA 0.361 4.843 4.470 0.019 0.000 0.217 84 S C 1.037 175.645 174.600 0.012 0.000 0.958 84 S CA -0.382 57.822 58.200 0.008 0.000 0.919 84 S CB -0.716 62.485 63.200 0.002 0.000 0.780 84 S HN 0.172 nan 8.310 nan 0.000 0.507 85 A N 1.586 124.418 122.820 0.020 0.000 2.466 85 A HA 0.553 4.885 4.320 0.019 0.000 0.238 85 A C 0.267 177.876 177.584 0.042 0.000 1.074 85 A CA -0.031 52.024 52.037 0.030 0.000 0.774 85 A CB 0.274 19.296 19.000 0.035 0.000 1.015 85 A HN 0.601 nan 8.150 nan 0.000 0.498 86 K N 0.562 120.991 120.400 0.048 0.000 2.509 86 K HA 0.550 4.881 4.320 0.019 0.000 0.266 86 K C -1.283 175.376 176.600 0.097 0.000 0.987 86 K CA -0.816 55.506 56.287 0.058 0.000 0.868 86 K CB 1.736 34.238 32.500 0.004 0.000 1.421 86 K HN 0.521 nan 8.250 nan 0.000 0.444 87 I N 2.267 122.931 120.570 0.156 0.000 2.359 87 I HA 0.276 4.457 4.170 0.019 0.000 0.294 87 I C -0.326 175.923 176.117 0.221 0.000 0.987 87 I CA -0.154 61.299 61.300 0.255 0.000 1.225 87 I CB 1.330 39.607 38.000 0.462 0.000 1.366 87 I HN 0.582 nan 8.210 nan 0.000 0.466 88 E N 4.559 124.858 120.200 0.165 0.000 2.293 88 E HA 0.561 4.923 4.350 0.019 0.000 0.270 88 E C -1.412 175.200 176.600 0.020 0.000 0.879 88 E CA -0.679 55.755 56.400 0.057 0.000 0.756 88 E CB 3.605 33.297 29.700 -0.013 0.000 1.208 88 E HN 0.299 nan 8.360 nan 0.000 0.428 89 V N 2.019 121.904 119.914 -0.048 0.000 2.656 89 V HA 0.545 4.676 4.120 0.019 0.000 0.307 89 V C -1.192 174.883 176.094 -0.031 0.000 1.051 89 V CA -0.088 62.112 62.300 -0.166 0.000 0.893 89 V CB 2.200 33.662 31.823 -0.601 0.000 0.999 89 V HN 0.728 nan 8.190 nan 0.000 0.426 90 T N 6.924 121.476 114.554 -0.004 0.000 2.863 90 T HA 0.814 5.175 4.350 0.019 0.000 0.285 90 T C -1.456 173.321 174.700 0.127 0.000 1.009 90 T CA -0.186 61.918 62.100 0.007 0.000 0.989 90 T CB 1.316 70.162 68.868 -0.037 0.000 1.004 90 T HN 0.885 nan 8.240 nan 0.000 0.455 91 Y N -0.079 120.193 120.300 -0.047 0.000 2.624 91 Y HA 0.638 5.198 4.550 0.017 0.000 0.334 91 Y C -1.820 174.086 175.900 0.010 0.000 1.155 91 Y CA -1.949 56.151 58.100 0.001 0.000 1.046 91 Y CB 0.756 39.212 38.460 -0.006 0.000 1.316 91 Y HN 0.580 nan 8.280 nan 0.000 0.457 92 Y N 3.254 123.569 120.300 0.024 0.000 2.452 92 Y HA 0.261 4.820 4.550 0.015 0.000 0.348 92 Y C 0.201 176.125 175.900 0.041 0.000 0.985 92 Y CA -0.481 57.595 58.100 -0.040 0.000 1.214 92 Y CB 0.339 38.809 38.460 0.016 0.000 1.136 92 Y HN 0.776 nan 8.280 nan 0.000 0.523 93 D N 5.464 125.605 120.400 -0.433 0.000 2.371 93 D HA 0.005 4.656 4.640 0.019 0.000 0.256 93 D C 0.562 176.747 176.300 -0.191 0.000 1.193 93 D CA 0.023 53.848 54.000 -0.291 0.000 0.881 93 D CB 1.185 41.747 40.800 -0.397 0.000 1.143 93 D HN 0.524 nan 8.370 nan 0.000 0.473 94 K N 3.720 124.196 120.400 0.126 0.000 2.026 94 K HA -0.106 4.226 4.320 0.019 0.000 0.208 94 K C 1.575 178.230 176.600 0.091 0.000 1.048 94 K CA 1.012 57.402 56.287 0.171 0.000 0.929 94 K CB -0.529 32.102 32.500 0.218 0.000 0.713 94 K HN 0.582 nan 8.250 nan 0.000 0.439 95 N N 1.140 119.894 118.700 0.089 0.000 2.013 95 N HA -0.169 4.582 4.740 0.019 0.000 0.195 95 N C 1.653 177.161 175.510 -0.003 0.000 1.051 95 N CA 1.318 54.400 53.050 0.053 0.000 0.851 95 N CB -0.179 38.350 38.487 0.070 0.000 1.044 95 N HN 0.244 nan 8.380 nan 0.000 0.422 96 K N 1.000 121.364 120.400 -0.059 0.000 2.283 96 K HA -0.006 4.325 4.320 0.019 0.000 0.202 96 K C 0.130 176.641 176.600 -0.148 0.000 1.048 96 K CA 0.613 56.838 56.287 -0.103 0.000 0.948 96 K CB 0.038 32.456 32.500 -0.138 0.000 0.742 96 K HN 0.169 nan 8.250 nan 0.000 0.458 97 K N 0.649 120.905 120.400 -0.241 0.000 3.167 97 K HA -0.158 4.173 4.320 0.019 0.000 0.272 97 K C -0.943 175.398 176.600 -0.431 0.000 1.137 97 K CA 0.693 56.827 56.287 -0.256 0.000 0.800 97 K CB -1.155 31.364 32.500 0.032 0.000 1.253 97 K HN 0.162 nan 8.250 nan 0.000 0.497 98 K N 0.759 120.765 120.400 -0.658 0.000 2.371 98 K HA 0.274 4.605 4.320 0.019 0.000 0.251 98 K C -0.707 175.543 176.600 -0.583 0.000 0.934 98 K CA -0.829 55.174 56.287 -0.474 0.000 0.798 98 K CB 2.028 34.349 32.500 -0.298 0.000 1.204 98 K HN 0.166 nan 8.250 nan 0.000 0.427 99 E N 2.100 122.094 120.200 -0.342 0.000 2.289 99 E HA 0.055 4.416 4.350 0.019 0.000 0.278 99 E C -1.093 175.272 176.600 -0.392 0.000 1.032 99 E CA -0.110 56.108 56.400 -0.304 0.000 0.854 99 E CB 0.992 30.617 29.700 -0.124 0.000 1.046 99 E HN 0.393 nan 8.360 nan 0.000 0.409 100 E N 2.065 121.888 120.200 -0.629 0.000 2.256 100 E HA 0.398 4.759 4.350 0.019 0.000 0.267 100 E C -1.511 174.751 176.600 -0.563 0.000 0.892 100 E CA -0.687 55.329 56.400 -0.639 0.000 0.775 100 E CB 2.081 31.262 29.700 -0.866 0.000 1.207 100 E HN 0.385 nan 8.360 nan 0.000 0.420 101 T N 2.948 117.317 114.554 -0.308 0.000 2.921 101 T HA 0.414 4.776 4.350 0.019 0.000 0.297 101 T C -1.186 173.424 174.700 -0.150 0.000 1.013 101 T CA -0.810 61.176 62.100 -0.189 0.000 0.990 101 T CB 1.059 69.834 68.868 -0.156 0.000 1.023 101 T HN 0.262 nan 8.240 nan 0.000 0.447 102 K N 1.935 122.258 120.400 -0.128 0.000 2.324 102 K HA 0.711 5.042 4.320 0.019 0.000 0.253 102 K C -0.589 175.700 176.600 -0.520 0.000 0.932 102 K CA -0.881 55.231 56.287 -0.291 0.000 0.799 102 K CB 1.883 34.278 32.500 -0.175 0.000 1.154 102 K HN 0.668 nan 8.250 nan 0.000 0.425 103 S N 1.911 117.194 115.700 -0.694 0.000 2.500 103 S HA 0.681 5.162 4.470 0.019 0.000 0.301 103 S C -0.867 173.178 174.600 -0.926 0.000 1.092 103 S CA -0.854 56.971 58.200 -0.624 0.000 1.030 103 S CB 0.473 63.492 63.200 -0.302 0.000 1.031 103 S HN 0.363 nan 8.310 nan 0.000 0.483 104 F N 2.631 122.400 119.950 -0.300 0.000 2.507 104 F HA 0.638 5.174 4.527 0.016 0.000 0.325 104 F C -2.256 173.375 175.800 -0.281 0.000 1.116 104 F CA -2.261 55.413 58.000 -0.544 0.000 0.930 104 F CB 2.121 40.167 39.000 -1.591 0.000 1.146 104 F HN 0.396 nan 8.300 nan 0.000 0.447 105 P HA 0.329 nan 4.420 nan 0.000 0.279 105 P C -0.571 176.826 177.300 0.161 0.000 1.252 105 P CA -0.258 62.874 63.100 0.054 0.000 0.811 105 P CB 1.775 33.497 31.700 0.037 0.000 1.035 106 I N 1.982 122.636 120.570 0.141 0.000 2.310 106 I HA 0.201 4.382 4.170 0.019 0.000 0.287 106 I C 0.995 177.180 176.117 0.114 0.000 1.073 106 I CA -0.003 61.396 61.300 0.166 0.000 1.216 106 I CB 0.585 38.660 38.000 0.125 0.000 1.415 106 I HN 0.392 nan 8.210 nan 0.000 0.480 107 T N -0.164 114.467 114.554 0.128 0.000 2.910 107 T HA 0.372 4.734 4.350 0.019 0.000 0.287 107 T C 0.800 175.537 174.700 0.062 0.000 1.050 107 T CA -0.719 61.430 62.100 0.082 0.000 1.011 107 T CB 2.157 71.075 68.868 0.084 0.000 1.195 107 T HN 0.462 nan 8.240 nan 0.000 0.540 108 E N -0.060 120.163 120.200 0.038 0.000 2.051 108 E HA -0.128 4.233 4.350 0.019 0.000 0.192 108 E C 1.953 178.565 176.600 0.020 0.000 0.991 108 E CA 0.799 57.212 56.400 0.022 0.000 0.799 108 E CB 0.027 29.736 29.700 0.015 0.000 0.748 108 E HN 0.560 nan 8.360 nan 0.000 0.449 109 K N 0.520 120.939 120.400 0.030 0.000 2.365 109 K HA -0.062 4.270 4.320 0.019 0.000 0.199 109 K C 0.733 177.350 176.600 0.029 0.000 1.045 109 K CA 0.962 57.265 56.287 0.026 0.000 0.962 109 K CB -0.101 32.419 32.500 0.033 0.000 0.759 109 K HN 0.241 nan 8.250 nan 0.000 0.469 110 G N 0.643 109.480 108.800 0.061 0.000 2.697 110 G HA2 -0.302 3.669 3.960 0.019 0.000 0.240 110 G HA3 -0.302 3.669 3.960 0.019 0.000 0.240 110 G C -0.245 174.748 174.900 0.154 0.000 1.346 110 G CA 0.089 45.235 45.100 0.077 0.000 0.887 110 G HN 0.428 nan 8.290 nan 0.000 0.569 111 F N -2.745 117.190 119.950 -0.025 0.000 2.620 111 F HA 0.795 5.333 4.527 0.019 0.000 0.320 111 F C -0.161 175.568 175.800 -0.119 0.000 1.069 111 F CA -1.669 56.306 58.000 -0.041 0.000 0.953 111 F CB 1.448 40.447 39.000 -0.001 0.000 1.322 111 F HN 0.524 nan 8.300 nan 0.000 0.479 112 V N 2.985 122.910 119.914 0.018 0.000 2.432 112 V HA 0.275 4.406 4.120 0.019 0.000 0.275 112 V C -0.023 176.001 176.094 -0.116 0.000 1.043 112 V CA -0.934 61.297 62.300 -0.115 0.000 0.925 112 V CB 1.162 32.968 31.823 -0.029 0.000 0.985 112 V HN 0.722 nan 8.190 nan 0.000 0.466 113 V N 9.334 129.064 119.914 -0.307 0.000 2.493 113 V HA 0.093 4.225 4.120 0.019 0.000 0.292 113 V C -1.442 174.574 176.094 -0.130 0.000 1.016 113 V CA -0.743 61.355 62.300 -0.335 0.000 1.097 113 V CB 0.352 31.887 31.823 -0.480 0.000 0.947 113 V HN 0.770 nan 8.190 nan 0.000 0.479 114 P HA 0.204 nan 4.420 nan 0.000 0.276 114 P C -0.980 176.383 177.300 0.105 0.000 1.261 114 P CA -0.398 62.759 63.100 0.096 0.000 0.800 114 P CB 0.988 32.816 31.700 0.213 0.000 1.066 115 D N 0.800 121.246 120.400 0.078 0.000 2.392 115 D HA 0.228 4.879 4.640 0.019 0.000 0.228 115 D C 0.155 176.477 176.300 0.037 0.000 1.074 115 D CA -0.420 53.613 54.000 0.056 0.000 0.838 115 D CB 0.063 40.877 40.800 0.023 0.000 1.067 115 D HN 0.164 nan 8.370 nan 0.000 0.511 116 L N 2.909 124.149 121.223 0.027 0.000 2.769 116 L HA 0.094 4.445 4.340 0.019 0.000 0.240 116 L C 2.037 178.856 176.870 -0.085 0.000 1.163 116 L CA -0.082 54.721 54.840 -0.062 0.000 0.962 116 L CB 0.058 42.022 42.059 -0.157 0.000 1.258 116 L HN 0.382 nan 8.230 nan 0.000 0.513 117 S N -0.791 114.883 115.700 -0.042 0.000 2.465 117 S HA -0.239 4.242 4.470 0.019 0.000 0.241 117 S C 1.671 176.224 174.600 -0.079 0.000 1.000 117 S CA 1.225 59.405 58.200 -0.032 0.000 0.964 117 S CB -0.178 63.017 63.200 -0.008 0.000 0.763 117 S HN 0.525 nan 8.310 nan 0.000 0.512 118 E N 0.921 121.017 120.200 -0.174 0.000 2.153 118 E HA -0.193 4.169 4.350 0.019 0.000 0.194 118 E C 1.322 177.729 176.600 -0.322 0.000 0.988 118 E CA 1.333 57.566 56.400 -0.277 0.000 0.811 118 E CB -0.089 29.354 29.700 -0.429 0.000 0.746 118 E HN 0.891 nan 8.360 nan 0.000 0.466 119 H N -1.487 117.565 119.070 -0.030 0.000 2.681 119 H HA 0.394 4.962 4.556 0.020 0.000 0.268 119 H C 0.359 175.704 175.328 0.029 0.000 0.967 119 H CA 0.133 56.188 56.048 0.013 0.000 1.233 119 H CB 1.655 31.411 29.762 -0.010 0.000 1.445 119 H HN -0.025 nan 8.280 nan 0.000 0.494 120 I N 0.589 121.201 120.570 0.071 0.000 2.710 120 I HA 0.076 4.258 4.170 0.019 0.000 0.290 120 I C -0.388 175.759 176.117 0.049 0.000 1.318 120 I CA -0.530 60.815 61.300 0.075 0.000 1.045 120 I CB 1.710 39.764 38.000 0.089 0.000 1.307 120 I HN -0.007 nan 8.210 nan 0.000 0.424 121 K N 3.602 124.042 120.400 0.067 0.000 2.103 121 K HA 0.001 4.332 4.320 0.019 0.000 0.204 121 K C 0.342 177.005 176.600 0.105 0.000 1.052 121 K CA 1.069 57.398 56.287 0.070 0.000 0.945 121 K CB -0.093 32.445 32.500 0.064 0.000 0.722 121 K HN 0.636 nan 8.250 nan 0.000 0.443 122 N N 0.849 119.630 118.700 0.136 0.000 2.813 122 N HA 0.164 4.916 4.740 0.019 0.000 0.282 122 N C -2.976 172.668 175.510 0.222 0.000 1.748 122 N CA -1.873 51.307 53.050 0.218 0.000 0.860 122 N CB 0.430 39.068 38.487 0.252 0.000 1.204 122 N HN -0.094 nan 8.380 nan 0.000 0.490 123 P HA 0.177 nan 4.420 nan 0.000 0.268 123 P C 0.317 177.453 177.300 -0.273 0.000 1.205 123 P CA 0.133 63.196 63.100 -0.061 0.000 0.771 123 P CB 0.999 32.611 31.700 -0.147 0.000 0.858 124 G N 2.440 110.979 108.800 -0.435 0.000 2.377 124 G HA2 0.458 4.429 3.960 0.019 0.000 0.316 124 G HA3 0.458 4.429 3.960 0.019 0.000 0.316 124 G C -0.932 173.694 174.900 -0.456 0.000 1.115 124 G CA -0.388 44.207 45.100 -0.842 0.000 0.952 124 G HN 0.239 nan 8.290 nan 0.000 0.441 125 F N 2.516 122.277 119.950 -0.315 0.000 2.404 125 F HA 0.249 4.788 4.527 0.019 0.000 0.359 125 F C 0.705 176.483 175.800 -0.037 0.000 1.134 125 F CA -0.973 56.987 58.000 -0.067 0.000 1.160 125 F CB 0.808 39.808 39.000 -0.001 0.000 1.186 125 F HN 0.284 nan 8.300 nan 0.000 0.526 126 N N 4.169 122.927 118.700 0.097 0.000 2.499 126 N HA 0.334 5.085 4.740 0.019 0.000 0.281 126 N C -1.083 174.498 175.510 0.119 0.000 1.098 126 N CA -0.506 52.602 53.050 0.096 0.000 0.979 126 N CB 2.311 40.840 38.487 0.070 0.000 1.121 126 N HN 0.462 nan 8.380 nan 0.000 0.466 127 L N 3.386 124.673 121.223 0.107 0.000 2.345 127 L HA 0.542 4.894 4.340 0.019 0.000 0.274 127 L C -1.222 175.696 176.870 0.080 0.000 0.999 127 L CA -0.309 54.591 54.840 0.099 0.000 0.849 127 L CB 0.494 42.612 42.059 0.099 0.000 1.220 127 L HN 0.442 nan 8.230 nan 0.000 0.422 128 I N 4.982 125.592 120.570 0.067 0.000 2.354 128 I HA 0.587 4.768 4.170 0.019 0.000 0.286 128 I C 0.034 176.177 176.117 0.044 0.000 1.007 128 I CA -0.106 61.228 61.300 0.057 0.000 1.167 128 I CB 1.635 39.665 38.000 0.051 0.000 1.320 128 I HN 0.679 nan 8.210 nan 0.000 0.458 129 T N 5.033 119.611 114.554 0.040 0.000 2.718 129 T HA 0.375 4.736 4.350 0.019 0.000 0.306 129 T C -1.447 173.265 174.700 0.019 0.000 1.485 129 T CA -0.760 61.357 62.100 0.028 0.000 0.997 129 T CB 1.646 70.531 68.868 0.029 0.000 1.504 129 T HN 0.416 nan 8.240 nan 0.000 0.497 130 K N 1.168 121.573 120.400 0.009 0.000 2.123 130 K HA 0.723 5.054 4.320 0.019 0.000 0.259 130 K C -0.816 175.781 176.600 -0.005 0.000 0.960 130 K CA -0.817 55.469 56.287 -0.001 0.000 0.872 130 K CB 1.799 34.296 32.500 -0.004 0.000 1.079 130 K HN 0.538 nan 8.250 nan 0.000 0.440 131 V N -1.172 118.734 119.914 -0.013 0.000 2.888 131 V HA 0.439 4.571 4.120 0.019 0.000 0.309 131 V C -0.583 175.501 176.094 -0.016 0.000 1.114 131 V CA -1.071 61.220 62.300 -0.015 0.000 0.940 131 V CB 1.718 33.531 31.823 -0.016 0.000 1.021 131 V HN 0.391 nan 8.190 nan 0.000 0.426 132 V N 5.879 125.788 119.914 -0.008 0.000 2.498 132 V HA 0.545 4.677 4.120 0.019 0.000 0.279 132 V C 0.267 176.374 176.094 0.022 0.000 1.048 132 V CA 0.038 62.340 62.300 0.003 0.000 0.967 132 V CB 1.011 32.837 31.823 0.004 0.000 0.988 132 V HN 0.945 nan 8.190 nan 0.000 0.473 133 I N 1.792 122.398 120.570 0.060 0.000 2.934 133 I HA 0.887 5.068 4.170 0.019 0.000 0.306 133 I C -0.688 175.570 176.117 0.234 0.000 1.110 133 I CA -0.726 60.658 61.300 0.140 0.000 1.019 133 I CB 2.425 40.523 38.000 0.164 0.000 1.227 133 I HN 0.609 nan 8.210 nan 0.000 0.434 134 E N 2.284 122.613 120.200 0.215 0.000 2.390 134 E HA 0.318 4.679 4.350 0.019 0.000 0.277 134 E C -1.387 174.955 176.600 -0.429 0.000 0.939 134 E CA -0.980 55.431 56.400 0.019 0.000 0.769 134 E CB 2.075 31.759 29.700 -0.025 0.000 1.251 134 E HN 0.484 nan 8.360 nan 0.000 0.450 135 K N 2.831 122.704 120.400 -0.879 0.000 2.451 135 K HA 0.102 4.434 4.320 0.019 0.000 0.280 135 K C -0.159 176.173 176.600 -0.447 0.000 1.020 135 K CA 0.349 55.980 56.287 -1.093 0.000 1.008 135 K CB 0.576 32.609 32.500 -0.779 0.000 0.917 135 K HN 0.441 nan 8.250 nan 0.000 0.478 136 K N 0.000 120.208 120.400 -0.320 0.000 2.780 136 K HA 0.000 4.331 4.320 0.019 0.000 0.191 136 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 136 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543