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 2o74_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDINVVNALA YEDFVKLFGN VVEKCPLISA AIWSYRPFKD LADIEARISE DATA SEQUENCE FIHSLPDSGK EGILRCHPDL AGRDLQSGTL TPESQEEQSQ AGMTTLDSAE DATA SEQUENCE IVHMYRLNSE YKERFGFPFV ICARLNNKAD IVRQLSERLK NRRTAELECA DATA SEQUENCE IEEVKKICSL RLHSIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 D N 2.181 122.618 120.400 0.062 0.000 2.387 2 D HA 0.245 4.886 4.640 0.001 0.000 0.251 2 D C 0.515 176.868 176.300 0.087 0.000 1.141 2 D CA -0.522 53.515 54.000 0.061 0.000 0.987 2 D CB 1.664 42.492 40.800 0.047 0.000 1.116 2 D HN 0.743 nan 8.370 nan 0.000 0.491 3 I N 1.483 122.101 120.570 0.079 0.000 2.335 3 I HA -0.245 3.926 4.170 0.001 0.000 0.251 3 I C 1.722 177.910 176.117 0.119 0.000 1.129 3 I CA 1.364 62.726 61.300 0.105 0.000 1.402 3 I CB -0.771 37.279 38.000 0.084 0.000 1.069 3 I HN 0.435 nan 8.210 nan 0.000 0.424 4 N N -0.991 117.761 118.700 0.086 0.000 2.216 4 N HA -0.117 4.624 4.740 0.001 0.000 0.183 4 N C 1.846 177.413 175.510 0.094 0.000 1.017 4 N CA 1.165 54.260 53.050 0.074 0.000 0.861 4 N CB 0.035 38.552 38.487 0.049 0.000 0.986 4 N HN 0.192 nan 8.380 nan 0.000 0.428 5 V N 0.688 120.665 119.914 0.104 0.000 2.307 5 V HA -0.174 3.947 4.120 0.001 0.000 0.245 5 V C 2.248 178.454 176.094 0.186 0.000 1.045 5 V CA 1.214 63.585 62.300 0.118 0.000 1.024 5 V CB -0.408 31.473 31.823 0.097 0.000 0.651 5 V HN 0.125 nan 8.190 nan 0.000 0.449 6 V N 0.778 120.832 119.914 0.235 0.000 2.282 6 V HA -0.295 3.826 4.120 0.001 0.000 0.249 6 V C 2.304 178.640 176.094 0.403 0.000 1.057 6 V CA 2.342 64.871 62.300 0.383 0.000 1.032 6 V CB -0.887 31.167 31.823 0.385 0.000 0.645 6 V HN 0.575 nan 8.190 nan 0.000 0.447 7 N N 0.209 119.067 118.700 0.263 0.000 2.364 7 N HA -0.064 4.676 4.740 0.001 0.000 0.183 7 N C 1.559 177.124 175.510 0.092 0.000 1.022 7 N CA 1.429 54.560 53.050 0.136 0.000 0.883 7 N CB -0.266 38.245 38.487 0.041 0.000 0.965 7 N HN 0.540 nan 8.380 nan 0.000 0.438 8 A N 0.179 123.082 122.820 0.139 0.000 2.275 8 A HA 0.192 4.513 4.320 0.001 0.000 0.212 8 A C 0.773 178.474 177.584 0.195 0.000 1.201 8 A CA -0.235 51.875 52.037 0.123 0.000 0.843 8 A CB -0.104 18.949 19.000 0.090 0.000 0.873 8 A HN 0.131 nan 8.150 nan 0.000 0.492 9 L N 1.148 122.550 121.223 0.298 0.000 2.455 9 L HA 0.279 4.619 4.340 0.001 0.000 0.272 9 L C 1.021 178.158 176.870 0.445 0.000 1.174 9 L CA -0.501 54.550 54.840 0.351 0.000 0.869 9 L CB 0.558 42.905 42.059 0.480 0.000 1.130 9 L HN 0.331 nan 8.230 nan 0.000 0.474 10 A N 3.512 126.473 122.820 0.235 0.000 2.507 10 A HA -0.004 4.316 4.320 0.001 0.000 0.235 10 A C 0.830 178.323 177.584 -0.152 0.000 1.070 10 A CA 0.082 52.169 52.037 0.084 0.000 0.768 10 A CB -0.045 18.879 19.000 -0.126 0.000 1.011 10 A HN 0.826 nan 8.150 nan 0.000 0.502 11 Y N -0.367 119.527 120.300 -0.676 0.000 2.207 11 Y HA -0.183 4.367 4.550 0.001 0.000 0.287 11 Y C 1.659 177.301 175.900 -0.429 0.000 1.156 11 Y CA 1.708 59.059 58.100 -1.249 0.000 1.182 11 Y CB -0.615 36.734 38.460 -1.853 0.000 0.979 11 Y HN 0.768 nan 8.280 nan 0.000 0.521 12 E N 0.667 120.430 120.200 -0.729 0.000 2.085 12 E HA -0.202 4.149 4.350 0.001 0.000 0.194 12 E C 1.631 178.158 176.600 -0.123 0.000 0.994 12 E CA 1.457 57.664 56.400 -0.322 0.000 0.801 12 E CB -0.192 29.270 29.700 -0.398 0.000 0.743 12 E HN 0.605 nan 8.360 nan 0.000 0.453 13 D N -0.009 120.331 120.400 -0.100 0.000 2.149 13 D HA -0.110 4.530 4.640 0.001 0.000 0.201 13 D C 1.703 178.048 176.300 0.075 0.000 0.972 13 D CA 0.551 54.544 54.000 -0.012 0.000 0.835 13 D CB -0.260 40.548 40.800 0.013 0.000 0.966 13 D HN 0.078 nan 8.370 nan 0.000 0.476 14 F N 1.650 121.626 119.950 0.044 0.000 2.095 14 F HA -0.243 4.285 4.527 0.001 0.000 0.298 14 F C 2.248 178.161 175.800 0.188 0.000 1.104 14 F CA 1.164 59.302 58.000 0.230 0.000 1.232 14 F CB -0.102 39.102 39.000 0.341 0.000 0.987 14 F HN -0.231 nan 8.300 nan 0.000 0.475 15 V N 0.317 120.363 119.914 0.221 0.000 2.358 15 V HA -0.294 3.826 4.120 0.001 0.000 0.246 15 V C 2.314 178.404 176.094 -0.006 0.000 1.047 15 V CA 2.121 64.491 62.300 0.117 0.000 1.035 15 V CB -0.773 31.116 31.823 0.109 0.000 0.658 15 V HN 0.240 nan 8.190 nan 0.000 0.452 16 K N 0.577 120.956 120.400 -0.036 0.000 2.044 16 K HA -0.218 4.102 4.320 0.001 0.000 0.210 16 K C 1.911 178.414 176.600 -0.162 0.000 1.049 16 K CA 1.944 58.181 56.287 -0.084 0.000 0.927 16 K CB -0.614 31.837 32.500 -0.083 0.000 0.713 16 K HN 0.345 nan 8.250 nan 0.000 0.443 17 L N -0.781 120.282 121.223 -0.266 0.000 2.068 17 L HA 0.157 4.497 4.340 0.001 0.000 0.204 17 L C 1.296 177.794 176.870 -0.620 0.000 1.076 17 L CA 1.645 56.176 54.840 -0.515 0.000 0.753 17 L CB -0.227 41.362 42.059 -0.783 0.000 0.910 17 L HN 0.170 nan 8.230 nan 0.000 0.439 18 F N -0.715 119.043 119.950 -0.319 0.000 2.653 18 F HA 0.370 4.898 4.527 0.001 0.000 0.304 18 F C 2.122 177.800 175.800 -0.202 0.000 1.092 18 F CA 0.213 58.012 58.000 -0.335 0.000 1.279 18 F CB -0.617 38.002 39.000 -0.635 0.000 1.044 18 F HN 0.069 nan 8.300 nan 0.000 0.564 19 G N -0.262 108.524 108.800 -0.023 0.000 2.535 19 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 19 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 19 G C 1.264 176.157 174.900 -0.011 0.000 1.122 19 G CA 0.560 45.658 45.100 -0.002 0.000 0.769 19 G HN 0.404 nan 8.290 nan 0.000 0.549 20 N N 0.093 118.780 118.700 -0.022 0.000 2.238 20 N HA 0.040 4.781 4.740 0.001 0.000 0.235 20 N C 2.003 177.501 175.510 -0.020 0.000 1.209 20 N CA 0.277 53.307 53.050 -0.032 0.000 0.879 20 N CB 0.816 39.275 38.487 -0.047 0.000 1.136 20 N HN 0.138 nan 8.380 nan 0.000 0.517 21 V N -1.571 118.350 119.914 0.011 0.000 2.626 21 V HA 0.084 4.205 4.120 0.001 0.000 0.252 21 V C 0.762 176.866 176.094 0.016 0.000 1.067 21 V CA 0.863 63.179 62.300 0.026 0.000 1.081 21 V CB -0.342 31.513 31.823 0.054 0.000 0.686 21 V HN -0.095 nan 8.190 nan 0.000 0.468 22 V N 1.883 121.801 119.914 0.007 0.000 2.334 22 V HA 0.397 4.517 4.120 0.001 0.000 0.281 22 V C 0.097 176.150 176.094 -0.068 0.000 1.016 22 V CA -0.685 61.621 62.300 0.010 0.000 0.832 22 V CB 0.916 32.767 31.823 0.047 0.000 0.999 22 V HN 0.564 nan 8.190 nan 0.000 0.439 23 E N 5.347 125.430 120.200 -0.195 0.000 2.868 23 E HA -0.090 4.261 4.350 0.001 0.000 0.246 23 E C 0.694 177.149 176.600 -0.241 0.000 0.962 23 E CA 0.725 56.931 56.400 -0.323 0.000 0.955 23 E CB -0.207 29.074 29.700 -0.698 0.000 0.903 23 E HN 0.589 nan 8.360 nan 0.000 0.524 24 K N 2.262 122.582 120.400 -0.133 0.000 3.020 24 K HA -0.224 4.097 4.320 0.001 0.000 0.266 24 K C -0.788 175.788 176.600 -0.039 0.000 1.067 24 K CA 0.869 57.111 56.287 -0.075 0.000 0.780 24 K CB -2.187 30.271 32.500 -0.070 0.000 1.220 24 K HN 0.509 nan 8.250 nan 0.000 0.483 25 C N 0.601 119.882 119.300 -0.031 0.000 3.094 25 C HA 0.168 4.629 4.460 0.001 0.000 0.262 25 C C -0.729 174.262 174.990 0.002 0.000 1.459 25 C CA -1.153 57.868 59.018 0.004 0.000 1.570 25 C CB 0.116 27.873 27.740 0.030 0.000 2.056 25 C HN 0.308 nan 8.230 nan 0.000 0.499 26 P HA -0.152 nan 4.420 nan 0.000 0.222 26 P C 1.685 178.987 177.300 0.003 0.000 1.147 26 P CA 1.004 64.107 63.100 0.006 0.000 0.790 26 P CB 0.102 31.805 31.700 0.006 0.000 0.780 27 L N -1.187 120.034 121.223 -0.005 0.000 2.127 27 L HA -0.141 4.199 4.340 0.001 0.000 0.211 27 L C 2.207 178.996 176.870 -0.134 0.000 1.089 27 L CA 1.613 56.437 54.840 -0.026 0.000 0.757 27 L CB -0.785 41.287 42.059 0.022 0.000 0.899 27 L HN -0.157 nan 8.230 nan 0.000 0.434 28 I N 0.727 121.204 120.570 -0.155 0.000 2.163 28 I HA -0.265 3.905 4.170 0.001 0.000 0.240 28 I C 2.950 178.925 176.117 -0.238 0.000 1.081 28 I CA 1.469 62.547 61.300 -0.371 0.000 1.353 28 I CB -0.466 37.447 38.000 -0.145 0.000 1.054 28 I HN 0.468 nan 8.210 nan 0.000 0.407 29 S N 1.463 117.143 115.700 -0.033 0.000 2.382 29 S HA -0.130 4.340 4.470 0.001 0.000 0.228 29 S C 2.240 177.012 174.600 0.287 0.000 1.027 29 S CA 0.885 59.171 58.200 0.144 0.000 0.991 29 S CB -0.516 62.761 63.200 0.129 0.000 0.823 29 S HN 0.386 nan 8.310 nan 0.000 0.469 30 A N 2.143 125.046 122.820 0.140 0.000 1.902 30 A HA 0.269 4.590 4.320 0.001 0.000 0.217 30 A C 2.577 180.201 177.584 0.067 0.000 1.181 30 A CA 1.843 53.952 52.037 0.120 0.000 0.623 30 A CB -1.546 17.462 19.000 0.015 0.000 0.818 30 A HN 0.929 nan 8.150 nan 0.000 0.443 31 A N 0.772 123.551 122.820 -0.069 0.000 1.877 31 A HA -0.122 4.198 4.320 0.001 0.000 0.216 31 A C 2.113 179.692 177.584 -0.009 0.000 1.186 31 A CA 1.649 53.611 52.037 -0.125 0.000 0.620 31 A CB -0.867 17.831 19.000 -0.503 0.000 0.822 31 A HN 1.029 nan 8.150 nan 0.000 0.443 32 I N -4.706 115.923 120.570 0.099 0.000 2.830 32 I HA -0.085 4.085 4.170 0.001 0.000 0.263 32 I C 2.158 178.469 176.117 0.323 0.000 1.230 32 I CA 1.021 62.528 61.300 0.345 0.000 1.480 32 I CB -0.384 37.831 38.000 0.359 0.000 1.095 32 I HN 0.477 nan 8.210 nan 0.000 0.455 33 W N 2.347 123.604 121.300 -0.071 0.000 2.341 33 W HA -0.201 4.459 4.660 0.001 0.000 0.283 33 W C 2.360 178.684 176.519 -0.325 0.000 1.215 33 W CA 1.901 59.049 57.345 -0.327 0.000 1.211 33 W CB -0.096 29.140 29.460 -0.372 0.000 1.131 33 W HN 0.090 nan 8.180 nan 0.000 0.552 34 S N -0.749 114.842 115.700 -0.181 0.000 2.440 34 S HA -0.216 4.255 4.470 0.001 0.000 0.238 34 S C 0.833 175.056 174.600 -0.627 0.000 1.010 34 S CA 1.188 59.110 58.200 -0.462 0.000 0.972 34 S CB -0.543 62.328 63.200 -0.548 0.000 0.774 34 S HN 0.377 nan 8.310 nan 0.000 0.501 35 Y N 1.224 121.356 120.300 -0.279 0.000 2.468 35 Y HA 0.303 4.854 4.550 0.001 0.000 0.268 35 Y C 0.960 176.484 175.900 -0.627 0.000 1.177 35 Y CA -0.680 57.235 58.100 -0.310 0.000 1.265 35 Y CB -0.318 38.082 38.460 -0.101 0.000 1.103 35 Y HN -0.006 nan 8.280 nan 0.000 0.522 36 R N 2.231 122.212 120.500 -0.865 0.000 2.756 36 R HA 0.054 4.394 4.340 0.001 0.000 0.264 36 R C -2.052 173.895 176.300 -0.587 0.000 1.026 36 R CA -1.173 54.296 56.100 -1.052 0.000 1.121 36 R CB -0.347 29.312 30.300 -1.069 0.000 0.999 36 R HN 0.072 nan 8.270 nan 0.000 0.449 37 P HA 0.091 nan 4.420 nan 0.000 0.277 37 P C -0.946 176.058 177.300 -0.492 0.000 1.240 37 P CA -0.097 62.728 63.100 -0.458 0.000 0.798 37 P CB 0.509 32.080 31.700 -0.216 0.000 0.979 38 F N 0.694 120.599 119.950 -0.074 0.000 2.394 38 F HA 0.320 4.848 4.527 0.001 0.000 0.340 38 F C 2.073 177.854 175.800 -0.031 0.000 1.105 38 F CA -0.489 57.484 58.000 -0.045 0.000 1.124 38 F CB 1.226 40.206 39.000 -0.033 0.000 1.145 38 F HN 0.326 nan 8.300 nan 0.000 0.505 39 K N 0.660 121.141 120.400 0.135 0.000 2.097 39 K HA -0.113 4.207 4.320 0.001 0.000 0.205 39 K C -0.560 176.084 176.600 0.073 0.000 1.050 39 K CA 1.752 58.080 56.287 0.069 0.000 0.938 39 K CB 0.065 32.591 32.500 0.043 0.000 0.718 39 K HN 0.919 nan 8.250 nan 0.000 0.442 40 D N -3.269 117.185 120.400 0.089 0.000 2.827 40 D HA -0.075 4.565 4.640 0.001 0.000 0.336 40 D C 0.200 176.503 176.300 0.005 0.000 1.374 40 D CA -0.665 53.362 54.000 0.045 0.000 0.794 40 D CB -0.040 40.775 40.800 0.024 0.000 1.364 40 D HN -0.124 nan 8.370 nan 0.000 0.464 41 L N 0.652 121.849 121.223 -0.043 0.000 2.083 41 L HA 0.136 4.476 4.340 0.001 0.000 0.209 41 L C 2.212 179.023 176.870 -0.098 0.000 1.083 41 L CA 2.763 57.532 54.840 -0.118 0.000 0.752 41 L CB -1.167 40.789 42.059 -0.173 0.000 0.899 41 L HN 0.686 nan 8.230 nan 0.000 0.433 42 A N -1.098 121.698 122.820 -0.041 0.000 1.972 42 A HA -0.257 4.063 4.320 0.001 0.000 0.219 42 A C 2.073 179.646 177.584 -0.018 0.000 1.169 42 A CA 1.810 53.836 52.037 -0.018 0.000 0.635 42 A CB -0.802 18.200 19.000 0.004 0.000 0.810 42 A HN 0.554 nan 8.150 nan 0.000 0.446 43 D N -0.022 120.378 120.400 0.000 0.000 2.117 43 D HA -0.090 4.551 4.640 0.001 0.000 0.198 43 D C 1.786 178.093 176.300 0.011 0.000 0.982 43 D CA 1.120 55.147 54.000 0.044 0.000 0.828 43 D CB -0.231 40.642 40.800 0.123 0.000 0.967 43 D HN 0.476 nan 8.370 nan 0.000 0.464 44 I N 0.816 121.296 120.570 -0.151 0.000 2.118 44 I HA -0.267 3.904 4.170 0.001 0.000 0.241 44 I C 2.342 178.340 176.117 -0.198 0.000 1.070 44 I CA 1.297 62.351 61.300 -0.410 0.000 1.327 44 I CB -0.374 37.260 38.000 -0.609 0.000 1.034 44 I HN 0.113 nan 8.210 nan 0.000 0.405 45 E N 0.830 120.950 120.200 -0.133 0.000 2.085 45 E HA -0.251 4.099 4.350 0.001 0.000 0.194 45 E C 2.315 178.899 176.600 -0.026 0.000 0.994 45 E CA 1.472 57.834 56.400 -0.064 0.000 0.801 45 E CB -0.197 29.484 29.700 -0.031 0.000 0.743 45 E HN 0.563 nan 8.360 nan 0.000 0.453 46 A N 1.527 124.336 122.820 -0.019 0.000 1.930 46 A HA -0.147 4.174 4.320 0.001 0.000 0.217 46 A C 2.078 179.665 177.584 0.004 0.000 1.175 46 A CA 0.912 52.944 52.037 -0.008 0.000 0.627 46 A CB -0.198 18.795 19.000 -0.010 0.000 0.815 46 A HN 0.018 nan 8.150 nan 0.000 0.443 47 R N -0.171 120.338 120.500 0.016 0.000 2.081 47 R HA -0.021 4.319 4.340 0.001 0.000 0.235 47 R C 1.984 178.349 176.300 0.109 0.000 1.131 47 R CA 1.306 57.431 56.100 0.041 0.000 0.960 47 R CB -0.932 29.451 30.300 0.139 0.000 0.856 47 R HN 0.650 nan 8.270 nan 0.000 0.436 48 I N 0.325 120.940 120.570 0.075 0.000 2.142 48 I HA -0.295 3.875 4.170 0.001 0.000 0.240 48 I C 2.606 178.808 176.117 0.141 0.000 1.078 48 I CA 1.515 62.876 61.300 0.101 0.000 1.343 48 I CB -0.411 37.608 38.000 0.032 0.000 1.046 48 I HN 0.146 nan 8.210 nan 0.000 0.405 49 S N 0.432 116.180 115.700 0.079 0.000 2.370 49 S HA -0.242 4.228 4.470 0.001 0.000 0.226 49 S C 1.896 176.556 174.600 0.100 0.000 1.033 49 S CA 1.809 60.050 58.200 0.068 0.000 1.011 49 S CB -0.249 62.959 63.200 0.013 0.000 0.852 49 S HN 0.434 nan 8.310 nan 0.000 0.457 50 E N -0.512 119.741 120.200 0.089 0.000 2.106 50 E HA -0.074 4.276 4.350 0.001 0.000 0.192 50 E C 1.709 178.389 176.600 0.134 0.000 0.984 50 E CA 1.203 57.656 56.400 0.089 0.000 0.806 50 E CB -0.260 29.450 29.700 0.017 0.000 0.750 50 E HN 0.663 nan 8.360 nan 0.000 0.458 51 F N 1.281 121.262 119.950 0.052 0.000 2.075 51 F HA -0.178 4.349 4.527 0.001 0.000 0.297 51 F C 1.964 177.806 175.800 0.070 0.000 1.113 51 F CA 1.389 59.436 58.000 0.079 0.000 1.218 51 F CB -0.063 39.006 39.000 0.114 0.000 0.984 51 F HN -0.088 nan 8.300 nan 0.000 0.472 52 I N -0.491 120.233 120.570 0.257 0.000 2.208 52 I HA -0.369 3.802 4.170 0.001 0.000 0.245 52 I C 2.578 178.719 176.117 0.041 0.000 1.097 52 I CA 1.804 63.189 61.300 0.142 0.000 1.363 52 I CB -0.853 37.241 38.000 0.158 0.000 1.051 52 I HN 0.298 nan 8.210 nan 0.000 0.413 53 H N 0.645 119.696 119.070 -0.031 0.000 2.421 53 H HA -0.142 4.415 4.556 0.001 0.000 0.298 53 H C 2.387 177.663 175.328 -0.087 0.000 1.087 53 H CA 1.605 57.623 56.048 -0.051 0.000 1.330 53 H CB 0.330 30.072 29.762 -0.034 0.000 1.388 53 H HN 0.382 nan 8.280 nan 0.000 0.526 54 S N 0.406 116.004 115.700 -0.170 0.000 2.481 54 S HA 0.022 4.492 4.470 0.001 0.000 0.231 54 S C 1.069 175.506 174.600 -0.271 0.000 0.996 54 S CA -0.160 57.893 58.200 -0.245 0.000 0.942 54 S CB -0.405 62.657 63.200 -0.229 0.000 0.768 54 S HN 0.205 nan 8.310 nan 0.000 0.520 55 L N 2.577 123.639 121.223 -0.268 0.000 2.452 55 L HA 0.341 4.681 4.340 0.001 0.000 0.267 55 L C -1.782 174.996 176.870 -0.153 0.000 1.188 55 L CA -2.071 52.644 54.840 -0.209 0.000 0.821 55 L CB -0.104 41.864 42.059 -0.151 0.000 1.102 55 L HN 0.146 nan 8.230 nan 0.000 0.470 56 P HA 0.054 nan 4.420 nan 0.000 0.273 56 P C -0.275 176.988 177.300 -0.061 0.000 1.250 56 P CA -0.393 62.660 63.100 -0.079 0.000 0.793 56 P CB 0.721 32.391 31.700 -0.050 0.000 1.011 57 D N -0.091 120.283 120.400 -0.043 0.000 2.158 57 D HA -0.160 4.481 4.640 0.001 0.000 0.197 57 D C 2.000 178.297 176.300 -0.005 0.000 0.995 57 D CA 2.066 56.053 54.000 -0.022 0.000 0.846 57 D CB -0.619 40.184 40.800 0.004 0.000 0.941 57 D HN 0.455 nan 8.370 nan 0.000 0.456 58 S N -0.402 115.302 115.700 0.006 0.000 2.399 58 S HA -0.096 4.374 4.470 0.001 0.000 0.231 58 S C 2.227 176.836 174.600 0.015 0.000 1.022 58 S CA 1.354 59.569 58.200 0.024 0.000 0.983 58 S CB -0.825 62.390 63.200 0.025 0.000 0.803 58 S HN 0.267 nan 8.310 nan 0.000 0.480 59 G N 1.682 110.480 108.800 -0.003 0.000 2.408 59 G HA2 -0.088 3.873 3.960 0.001 0.000 0.217 59 G HA3 -0.088 3.873 3.960 0.001 0.000 0.217 59 G C 1.550 176.448 174.900 -0.003 0.000 1.150 59 G CA 0.650 45.752 45.100 0.003 0.000 0.776 59 G HN 0.574 nan 8.290 nan 0.000 0.542 60 K N 0.372 120.751 120.400 -0.035 0.000 2.057 60 K HA -0.017 4.304 4.320 0.001 0.000 0.206 60 K C 2.435 178.955 176.600 -0.133 0.000 1.050 60 K CA 1.235 57.479 56.287 -0.073 0.000 0.935 60 K CB -0.118 32.329 32.500 -0.089 0.000 0.715 60 K HN 0.351 nan 8.250 nan 0.000 0.439 61 E N 0.104 120.240 120.200 -0.107 0.000 2.110 61 E HA -0.153 4.197 4.350 0.001 0.000 0.193 61 E C 2.168 178.763 176.600 -0.009 0.000 0.988 61 E CA 1.066 57.406 56.400 -0.101 0.000 0.804 61 E CB -0.197 29.564 29.700 0.100 0.000 0.745 61 E HN 0.453 nan 8.360 nan 0.000 0.458 62 G N 1.440 110.255 108.800 0.026 0.000 2.446 62 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 62 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 62 G C 1.605 176.545 174.900 0.066 0.000 1.168 62 G CA 0.754 45.888 45.100 0.057 0.000 0.771 62 G HN 0.119 nan 8.290 nan 0.000 0.551 63 I N 0.441 121.042 120.570 0.053 0.000 2.118 63 I HA -0.207 3.964 4.170 0.001 0.000 0.241 63 I C 2.779 178.995 176.117 0.165 0.000 1.070 63 I CA 0.899 62.259 61.300 0.100 0.000 1.327 63 I CB -0.279 37.771 38.000 0.083 0.000 1.034 63 I HN 0.136 nan 8.210 nan 0.000 0.405 64 L N 0.085 121.304 121.223 -0.007 0.000 2.042 64 L HA -0.227 4.114 4.340 0.001 0.000 0.210 64 L C 2.622 179.578 176.870 0.143 0.000 1.076 64 L CA 1.502 56.299 54.840 -0.073 0.000 0.749 64 L CB -0.595 41.256 42.059 -0.345 0.000 0.893 64 L HN 0.173 nan 8.230 nan 0.000 0.432 65 R N -1.205 119.386 120.500 0.150 0.000 2.285 65 R HA -0.088 4.252 4.340 0.001 0.000 0.213 65 R C 2.042 178.432 176.300 0.150 0.000 1.068 65 R CA 0.840 57.044 56.100 0.173 0.000 1.004 65 R CB -0.459 29.934 30.300 0.155 0.000 0.873 65 R HN 0.404 nan 8.270 nan 0.000 0.467 66 C N -0.353 119.043 119.300 0.159 0.000 2.562 66 C HA 0.088 4.548 4.460 0.001 0.000 0.266 66 C C 0.510 175.519 174.990 0.032 0.000 1.382 66 C CA -0.251 58.815 59.018 0.081 0.000 1.742 66 C CB -1.232 26.529 27.740 0.035 0.000 1.812 66 C HN 0.356 nan 8.230 nan 0.000 0.559 67 H N 1.163 120.246 119.070 0.023 0.000 2.481 67 H HA 0.359 4.915 4.556 0.001 0.000 0.339 67 H C -2.104 173.240 175.328 0.026 0.000 1.131 67 H CA -1.198 54.856 56.048 0.011 0.000 1.301 67 H CB 0.348 30.102 29.762 -0.013 0.000 1.476 67 H HN 0.143 nan 8.280 nan 0.000 0.529 68 P HA 0.078 nan 4.420 nan 0.000 0.282 68 P C -0.576 176.781 177.300 0.095 0.000 1.249 68 P CA -0.632 62.520 63.100 0.087 0.000 0.806 68 P CB 1.071 32.802 31.700 0.052 0.000 0.984 69 D N 1.203 121.655 120.400 0.087 0.000 2.506 69 D HA 0.011 4.651 4.640 0.001 0.000 0.234 69 D C 0.491 176.837 176.300 0.077 0.000 1.143 69 D CA 0.452 54.502 54.000 0.082 0.000 0.871 69 D CB 0.225 41.067 40.800 0.069 0.000 1.190 69 D HN 0.271 nan 8.370 nan 0.000 0.459 70 L N 1.588 122.864 121.223 0.088 0.000 2.513 70 L HA 0.128 4.468 4.340 0.001 0.000 0.272 70 L C 1.165 178.074 176.870 0.066 0.000 1.187 70 L CA -0.173 54.715 54.840 0.080 0.000 0.895 70 L CB 0.153 42.280 42.059 0.112 0.000 1.147 70 L HN 0.653 nan 8.230 nan 0.000 0.483 71 A N 2.792 125.647 122.820 0.059 0.000 2.745 71 A HA -0.140 4.181 4.320 0.001 0.000 0.296 71 A C 0.731 178.361 177.584 0.076 0.000 1.500 71 A CA 0.784 52.856 52.037 0.060 0.000 0.766 71 A CB -2.150 16.883 19.000 0.055 0.000 1.030 71 A HN 0.951 nan 8.150 nan 0.000 0.489 72 G N -1.376 107.470 108.800 0.076 0.000 2.857 72 G HA2 0.522 4.482 3.960 0.001 0.000 0.217 72 G HA3 0.522 4.482 3.960 0.001 0.000 0.217 72 G C 0.675 175.625 174.900 0.084 0.000 1.357 72 G CA 0.204 45.360 45.100 0.093 0.000 1.033 72 G HN 0.645 nan 8.290 nan 0.000 0.571 73 R N -0.549 120.003 120.500 0.087 0.000 2.081 73 R HA -0.090 4.250 4.340 0.001 0.000 0.235 73 R C 1.701 178.032 176.300 0.052 0.000 1.131 73 R CA 2.102 58.245 56.100 0.072 0.000 0.960 73 R CB -0.381 29.964 30.300 0.075 0.000 0.856 73 R HN 0.444 nan 8.270 nan 0.000 0.436 74 D N 0.753 121.182 120.400 0.048 0.000 2.144 74 D HA -0.157 4.483 4.640 0.001 0.000 0.200 74 D C 1.837 178.156 176.300 0.032 0.000 0.978 74 D CA 0.763 54.785 54.000 0.036 0.000 0.833 74 D CB -0.256 40.563 40.800 0.032 0.000 0.961 74 D HN 0.182 nan 8.370 nan 0.000 0.470 75 L N 0.966 122.211 121.223 0.037 0.000 2.012 75 L HA -0.182 4.158 4.340 0.001 0.000 0.210 75 L C 1.958 178.845 176.870 0.029 0.000 1.073 75 L CA 1.736 56.595 54.840 0.032 0.000 0.748 75 L CB -0.546 41.536 42.059 0.037 0.000 0.891 75 L HN -0.095 nan 8.230 nan 0.000 0.431 76 Q N -0.663 119.158 119.800 0.035 0.000 2.124 76 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 76 Q C 2.205 178.219 176.000 0.023 0.000 0.977 76 Q CA 1.687 57.508 55.803 0.030 0.000 0.850 76 Q CB -0.366 28.393 28.738 0.035 0.000 0.901 76 Q HN 0.563 nan 8.270 nan 0.000 0.429 77 S N -0.794 114.921 115.700 0.024 0.000 2.558 77 S HA 0.164 4.635 4.470 0.001 0.000 0.217 77 S C 1.088 175.697 174.600 0.015 0.000 0.975 77 S CA 0.532 58.743 58.200 0.019 0.000 0.912 77 S CB 0.285 63.498 63.200 0.021 0.000 0.776 77 S HN 0.594 nan 8.310 nan 0.000 0.526 78 G N 2.473 111.282 108.800 0.015 0.000 2.273 78 G HA2 -0.285 3.675 3.960 0.001 0.000 0.280 78 G HA3 -0.285 3.675 3.960 0.001 0.000 0.280 78 G C 0.446 175.351 174.900 0.008 0.000 1.047 78 G CA 0.707 45.813 45.100 0.010 0.000 0.869 78 G HN 0.669 nan 8.290 nan 0.000 0.502 79 T N -2.027 112.534 114.554 0.011 0.000 3.228 79 T HA 0.608 4.958 4.350 0.001 0.000 0.278 79 T C 0.927 175.630 174.700 0.005 0.000 1.014 79 T CA -0.425 61.679 62.100 0.008 0.000 0.904 79 T CB 0.452 69.326 68.868 0.011 0.000 1.110 79 T HN 0.408 nan 8.240 nan 0.000 0.541 80 L N 2.982 124.208 121.223 0.005 0.000 2.464 80 L HA 0.358 4.698 4.340 0.001 0.000 0.264 80 L C 1.331 178.196 176.870 -0.008 0.000 1.199 80 L CA -0.766 54.074 54.840 0.001 0.000 0.818 80 L CB 0.492 42.554 42.059 0.005 0.000 1.102 80 L HN 0.361 nan 8.230 nan 0.000 0.473 81 T N -1.234 113.310 114.554 -0.018 0.000 2.855 81 T HA 0.067 4.418 4.350 0.001 0.000 0.314 81 T C -1.856 172.832 174.700 -0.021 0.000 1.077 81 T CA -1.270 60.815 62.100 -0.025 0.000 1.095 81 T CB 0.561 69.405 68.868 -0.039 0.000 0.987 81 T HN 0.395 nan 8.240 nan 0.000 0.546 82 P HA -0.096 nan 4.420 nan 0.000 0.216 82 P C 1.309 178.598 177.300 -0.018 0.000 1.153 82 P CA 1.166 64.254 63.100 -0.020 0.000 0.858 82 P CB 0.037 31.721 31.700 -0.027 0.000 0.789 83 E N -0.753 119.434 120.200 -0.022 0.000 2.051 83 E HA -0.110 4.241 4.350 0.001 0.000 0.192 83 E C 2.200 178.795 176.600 -0.010 0.000 0.991 83 E CA 1.426 57.816 56.400 -0.017 0.000 0.799 83 E CB -0.994 28.694 29.700 -0.020 0.000 0.748 83 E HN 0.118 nan 8.360 nan 0.000 0.449 84 S N 0.454 116.146 115.700 -0.013 0.000 2.368 84 S HA -0.224 4.246 4.470 0.001 0.000 0.225 84 S C 1.951 176.554 174.600 0.004 0.000 1.030 84 S CA 1.327 59.526 58.200 -0.002 0.000 0.999 84 S CB -0.239 62.958 63.200 -0.006 0.000 0.844 84 S HN 0.173 nan 8.310 nan 0.000 0.459 85 Q N 1.668 121.469 119.800 0.000 0.000 2.030 85 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 85 Q C 1.854 177.857 176.000 0.005 0.000 0.986 85 Q CA 1.905 57.711 55.803 0.004 0.000 0.843 85 Q CB -0.427 28.311 28.738 0.000 0.000 0.904 85 Q HN 0.599 nan 8.270 nan 0.000 0.420 86 E N -0.069 120.131 120.200 0.001 0.000 2.058 86 E HA -0.233 4.118 4.350 0.001 0.000 0.194 86 E C 2.086 178.689 176.600 0.005 0.000 0.997 86 E CA 1.450 57.850 56.400 0.001 0.000 0.801 86 E CB -0.141 29.558 29.700 -0.002 0.000 0.746 86 E HN 0.521 nan 8.360 nan 0.000 0.450 87 E N 0.828 121.031 120.200 0.006 0.000 2.038 87 E HA -0.213 4.138 4.350 0.001 0.000 0.195 87 E C 2.257 178.865 176.600 0.013 0.000 1.000 87 E CA 1.159 57.565 56.400 0.009 0.000 0.803 87 E CB -0.028 29.678 29.700 0.010 0.000 0.750 87 E HN 0.257 nan 8.360 nan 0.000 0.448 88 Q N 0.224 120.034 119.800 0.017 0.000 2.084 88 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 88 Q C 2.489 178.501 176.000 0.020 0.000 0.978 88 Q CA 1.656 57.472 55.803 0.022 0.000 0.844 88 Q CB -0.167 28.587 28.738 0.027 0.000 0.898 88 Q HN 0.285 nan 8.270 nan 0.000 0.426 89 S N 0.931 116.640 115.700 0.015 0.000 2.359 89 S HA -0.303 4.167 4.470 0.001 0.000 0.224 89 S C 2.031 176.639 174.600 0.012 0.000 1.035 89 S CA 1.528 59.736 58.200 0.013 0.000 1.018 89 S CB -0.525 62.680 63.200 0.009 0.000 0.876 89 S HN 0.445 nan 8.310 nan 0.000 0.448 90 Q N 1.676 121.482 119.800 0.010 0.000 2.181 90 Q HA -0.026 4.314 4.340 0.001 0.000 0.205 90 Q C 1.947 177.954 176.000 0.012 0.000 0.980 90 Q CA 1.403 57.212 55.803 0.009 0.000 0.862 90 Q CB -0.521 28.221 28.738 0.006 0.000 0.905 90 Q HN 0.728 nan 8.270 nan 0.000 0.429 91 A N -0.450 122.380 122.820 0.016 0.000 2.251 91 A HA 0.344 4.664 4.320 0.001 0.000 0.209 91 A C 1.456 179.054 177.584 0.023 0.000 1.187 91 A CA 0.701 52.750 52.037 0.020 0.000 0.823 91 A CB -0.228 18.787 19.000 0.025 0.000 0.846 91 A HN 0.700 nan 8.150 nan 0.000 0.486 92 G N -1.533 107.280 108.800 0.021 0.000 2.141 92 G HA2 -0.238 3.722 3.960 0.001 0.000 0.231 92 G HA3 -0.238 3.722 3.960 0.001 0.000 0.231 92 G C 0.727 175.643 174.900 0.026 0.000 0.984 92 G CA 0.429 45.542 45.100 0.022 0.000 0.660 92 G HN 0.220 nan 8.290 nan 0.000 0.525 93 M N 1.251 120.868 119.600 0.028 0.000 2.562 93 M HA 0.043 4.524 4.480 0.001 0.000 0.257 93 M C 2.467 178.784 176.300 0.029 0.000 1.099 93 M CA 1.983 57.302 55.300 0.032 0.000 1.099 93 M CB -1.143 31.478 32.600 0.036 0.000 1.427 93 M HN 0.599 nan 8.290 nan 0.000 0.489 94 T N -4.349 110.220 114.554 0.024 0.000 3.065 94 T HA 0.024 4.374 4.350 0.001 0.000 0.252 94 T C 1.348 176.060 174.700 0.019 0.000 1.099 94 T CA 0.863 62.975 62.100 0.021 0.000 1.063 94 T CB -0.204 68.674 68.868 0.017 0.000 0.948 94 T HN 0.254 nan 8.240 nan 0.000 0.506 95 T N 1.694 116.260 114.554 0.020 0.000 3.415 95 T HA 0.465 4.816 4.350 0.001 0.000 0.282 95 T C -0.128 174.585 174.700 0.021 0.000 1.007 95 T CA -0.644 61.467 62.100 0.018 0.000 0.958 95 T CB -0.781 68.096 68.868 0.015 0.000 1.171 95 T HN 0.324 nan 8.240 nan 0.000 0.500 96 L N 2.963 124.202 121.223 0.026 0.000 2.397 96 L HA 0.425 4.766 4.340 0.001 0.000 0.271 96 L C 0.730 177.616 176.870 0.027 0.000 1.148 96 L CA -0.887 53.971 54.840 0.031 0.000 0.825 96 L CB 0.573 42.655 42.059 0.039 0.000 1.117 96 L HN 0.476 nan 8.230 nan 0.000 0.456 97 D N 0.397 120.814 120.400 0.027 0.000 2.433 97 D HA 0.059 4.699 4.640 0.001 0.000 0.255 97 D C 1.067 177.381 176.300 0.024 0.000 1.226 97 D CA -0.211 53.801 54.000 0.021 0.000 1.015 97 D CB 0.653 41.463 40.800 0.017 0.000 1.091 97 D HN 0.498 nan 8.370 nan 0.000 0.527 98 S N -0.901 114.809 115.700 0.016 0.000 2.402 98 S HA -0.104 4.367 4.470 0.001 0.000 0.229 98 S C 1.994 176.607 174.600 0.022 0.000 1.021 98 S CA 0.706 58.915 58.200 0.014 0.000 0.974 98 S CB -0.896 62.306 63.200 0.004 0.000 0.800 98 S HN 0.648 nan 8.310 nan 0.000 0.484 99 A N 2.059 124.892 122.820 0.022 0.000 1.898 99 A HA -0.036 4.285 4.320 0.001 0.000 0.216 99 A C 2.159 179.781 177.584 0.063 0.000 1.181 99 A CA 1.359 53.411 52.037 0.024 0.000 0.620 99 A CB -0.642 18.360 19.000 0.003 0.000 0.819 99 A HN 0.632 nan 8.150 nan 0.000 0.442 100 E N -0.331 119.911 120.200 0.070 0.000 2.150 100 E HA -0.108 4.243 4.350 0.001 0.000 0.193 100 E C 1.824 178.491 176.600 0.112 0.000 0.985 100 E CA 0.959 57.425 56.400 0.109 0.000 0.814 100 E CB -0.253 29.493 29.700 0.076 0.000 0.752 100 E HN 0.689 nan 8.360 nan 0.000 0.466 101 I N 0.417 121.036 120.570 0.080 0.000 2.179 101 I HA -0.236 3.934 4.170 0.001 0.000 0.242 101 I C 2.498 178.682 176.117 0.112 0.000 1.088 101 I CA 0.763 62.110 61.300 0.079 0.000 1.357 101 I CB -0.151 37.875 38.000 0.044 0.000 1.051 101 I HN 0.034 nan 8.210 nan 0.000 0.409 102 V N 0.135 120.110 119.914 0.102 0.000 2.548 102 V HA -0.298 3.822 4.120 0.001 0.000 0.249 102 V C 2.508 178.724 176.094 0.204 0.000 1.055 102 V CA 1.982 64.356 62.300 0.124 0.000 1.065 102 V CB -0.569 31.293 31.823 0.065 0.000 0.681 102 V HN 0.470 nan 8.190 nan 0.000 0.462 103 H N -0.352 118.754 119.070 0.059 0.000 2.293 103 H HA -0.110 4.447 4.556 0.001 0.000 0.300 103 H C 2.204 177.556 175.328 0.040 0.000 1.082 103 H CA 2.506 58.578 56.048 0.041 0.000 1.308 103 H CB -0.203 29.571 29.762 0.019 0.000 1.375 103 H HN 0.241 nan 8.280 nan 0.000 0.495 104 M N -0.793 118.808 119.600 0.003 0.000 2.159 104 M HA -0.186 4.295 4.480 0.001 0.000 0.263 104 M C 2.136 178.435 176.300 -0.000 0.000 1.063 104 M CA 1.338 56.594 55.300 -0.073 0.000 1.110 104 M CB -1.228 31.365 32.600 -0.011 0.000 1.374 104 M HN 0.381 nan 8.290 nan 0.000 0.411 105 Y N 0.889 121.180 120.300 -0.014 0.000 2.145 105 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 105 Y C 2.755 178.656 175.900 0.002 0.000 1.145 105 Y CA 2.184 60.286 58.100 0.004 0.000 1.148 105 Y CB -0.307 38.165 38.460 0.019 0.000 0.981 105 Y HN 0.166 nan 8.280 nan 0.000 0.507 106 R N 0.053 120.633 120.500 0.133 0.000 2.066 106 R HA -0.145 4.195 4.340 0.001 0.000 0.232 106 R C 2.213 178.483 176.300 -0.050 0.000 1.131 106 R CA 1.805 57.940 56.100 0.059 0.000 0.955 106 R CB -0.485 29.893 30.300 0.130 0.000 0.851 106 R HN 0.446 nan 8.270 nan 0.000 0.432 107 L N 0.918 122.086 121.223 -0.092 0.000 1.989 107 L HA -0.235 4.105 4.340 0.001 0.000 0.211 107 L C 2.283 179.086 176.870 -0.112 0.000 1.071 107 L CA 1.341 56.096 54.840 -0.141 0.000 0.749 107 L CB -0.720 41.166 42.059 -0.289 0.000 0.890 107 L HN 0.316 nan 8.230 nan 0.000 0.431 108 N N -0.496 118.116 118.700 -0.146 0.000 2.069 108 N HA -0.204 4.537 4.740 0.001 0.000 0.191 108 N C 2.097 177.562 175.510 -0.075 0.000 1.031 108 N CA 1.772 54.765 53.050 -0.096 0.000 0.852 108 N CB -0.275 38.144 38.487 -0.115 0.000 1.018 108 N HN 0.207 nan 8.380 nan 0.000 0.423 109 S N 0.877 116.448 115.700 -0.215 0.000 2.356 109 S HA -0.120 4.350 4.470 0.001 0.000 0.223 109 S C 1.705 176.256 174.600 -0.082 0.000 1.032 109 S CA 1.201 59.274 58.200 -0.212 0.000 1.005 109 S CB -0.092 62.913 63.200 -0.325 0.000 0.867 109 S HN 0.318 nan 8.310 nan 0.000 0.449 110 E N -0.829 119.338 120.200 -0.055 0.000 2.077 110 E HA -0.180 4.171 4.350 0.001 0.000 0.193 110 E C 1.867 178.452 176.600 -0.025 0.000 0.989 110 E CA 1.557 57.931 56.400 -0.043 0.000 0.800 110 E CB -0.331 29.352 29.700 -0.029 0.000 0.746 110 E HN 0.754 nan 8.360 nan 0.000 0.452 111 Y N 1.876 122.147 120.300 -0.047 0.000 2.114 111 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 111 Y C 2.039 177.972 175.900 0.055 0.000 1.143 111 Y CA 1.774 59.921 58.100 0.079 0.000 1.135 111 Y CB 0.134 38.675 38.460 0.135 0.000 0.980 111 Y HN -0.148 nan 8.280 nan 0.000 0.499 112 K N -0.382 120.164 120.400 0.244 0.000 2.057 112 K HA -0.243 4.078 4.320 0.001 0.000 0.207 112 K C 1.984 178.549 176.600 -0.058 0.000 1.049 112 K CA 1.625 57.980 56.287 0.113 0.000 0.931 112 K CB -0.222 32.337 32.500 0.099 0.000 0.714 112 K HN 0.237 nan 8.250 nan 0.000 0.440 113 E N 1.579 121.725 120.200 -0.089 0.000 2.077 113 E HA -0.196 4.155 4.350 0.001 0.000 0.193 113 E C 1.995 178.448 176.600 -0.244 0.000 0.989 113 E CA 1.434 57.754 56.400 -0.134 0.000 0.800 113 E CB -0.018 29.615 29.700 -0.112 0.000 0.746 113 E HN 0.199 nan 8.360 nan 0.000 0.452 114 R N -1.420 118.849 120.500 -0.385 0.000 2.066 114 R HA -0.064 4.276 4.340 0.001 0.000 0.232 114 R C 1.557 177.349 176.300 -0.846 0.000 1.131 114 R CA 1.641 57.335 56.100 -0.676 0.000 0.955 114 R CB -0.276 29.436 30.300 -0.980 0.000 0.851 114 R HN 0.235 nan 8.270 nan 0.000 0.432 115 F N -0.724 118.874 119.950 -0.586 0.000 2.717 115 F HA 0.382 4.909 4.527 0.001 0.000 0.295 115 F C 1.439 176.740 175.800 -0.831 0.000 1.117 115 F CA 0.505 57.983 58.000 -0.872 0.000 1.361 115 F CB 0.695 38.794 39.000 -1.500 0.000 1.112 115 F HN 0.314 nan 8.300 nan 0.000 0.594 116 G N 1.196 109.792 108.800 -0.339 0.000 2.198 116 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 116 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 116 G C -0.057 174.877 174.900 0.057 0.000 1.025 116 G CA 0.536 45.569 45.100 -0.111 0.000 0.769 116 G HN 0.485 nan 8.290 nan 0.000 0.507 117 F N -3.264 116.805 119.950 0.197 0.000 2.713 117 F HA 0.782 5.309 4.527 0.001 0.000 0.311 117 F C -2.872 173.113 175.800 0.308 0.000 1.141 117 F CA -2.992 55.126 58.000 0.198 0.000 0.939 117 F CB 0.581 39.672 39.000 0.152 0.000 1.325 117 F HN -0.040 nan 8.300 nan 0.000 0.453 118 P HA 0.134 nan 4.420 nan 0.000 0.274 118 P C -0.845 176.620 177.300 0.275 0.000 1.231 118 P CA -0.059 63.244 63.100 0.339 0.000 0.790 118 P CB 0.497 32.315 31.700 0.197 0.000 0.951 119 F N 2.993 122.762 119.950 -0.301 0.000 2.541 119 F HA 0.227 4.754 4.527 0.001 0.000 0.378 119 F C -0.669 174.935 175.800 -0.326 0.000 1.068 119 F CA 0.285 57.805 58.000 -0.801 0.000 1.199 119 F CB 0.107 38.515 39.000 -0.986 0.000 1.091 119 F HN -0.044 nan 8.300 nan 0.000 0.555 120 V N 8.840 128.179 119.914 -0.958 0.000 2.487 120 V HA 0.534 4.654 4.120 0.001 0.000 0.298 120 V C -0.428 175.121 176.094 -0.909 0.000 1.028 120 V CA -0.888 60.965 62.300 -0.745 0.000 0.860 120 V CB 1.604 33.093 31.823 -0.555 0.000 0.991 120 V HN 0.800 nan 8.190 nan 0.000 0.427 121 I N 3.367 123.543 120.570 -0.658 0.000 2.913 121 I HA 0.471 4.642 4.170 0.001 0.000 0.302 121 I C -0.452 175.543 176.117 -0.202 0.000 1.246 121 I CA -0.520 60.523 61.300 -0.429 0.000 1.010 121 I CB 1.922 39.700 38.000 -0.369 0.000 1.259 121 I HN 0.769 nan 8.210 nan 0.000 0.434 122 C N 6.462 125.684 119.300 -0.130 0.000 2.610 122 C HA 0.468 4.929 4.460 0.001 0.000 0.382 122 C C 1.583 176.549 174.990 -0.040 0.000 1.287 122 C CA 0.258 59.234 59.018 -0.070 0.000 1.640 122 C CB -0.692 27.014 27.740 -0.056 0.000 2.335 122 C HN 0.842 nan 8.230 nan 0.000 0.577 123 A N 5.470 128.275 122.820 -0.025 0.000 2.067 123 A HA 0.011 4.332 4.320 0.001 0.000 0.217 123 A C 2.257 179.841 177.584 -0.001 0.000 1.156 123 A CA 0.727 52.762 52.037 -0.003 0.000 0.683 123 A CB -0.221 18.783 19.000 0.007 0.000 0.808 123 A HN 0.912 nan 8.150 nan 0.000 0.455 124 R N -0.726 119.770 120.500 -0.007 0.000 2.307 124 R HA 0.206 4.546 4.340 0.001 0.000 0.199 124 R C 0.593 176.886 176.300 -0.012 0.000 1.000 124 R CA 0.486 56.582 56.100 -0.008 0.000 1.023 124 R CB -0.104 30.190 30.300 -0.010 0.000 0.908 124 R HN 0.453 nan 8.270 nan 0.000 0.473 125 L N -0.470 120.745 121.223 -0.013 0.000 2.906 125 L HA 0.240 4.581 4.340 0.001 0.000 0.255 125 L C -0.712 176.156 176.870 -0.003 0.000 1.166 125 L CA -0.129 54.703 54.840 -0.013 0.000 0.977 125 L CB 0.325 42.371 42.059 -0.022 0.000 1.313 125 L HN 0.043 nan 8.230 nan 0.000 0.549 126 N N 0.115 118.818 118.700 0.005 0.000 2.260 126 N HA 0.239 4.979 4.740 0.001 0.000 0.293 126 N C -0.879 174.643 175.510 0.021 0.000 1.058 126 N CA -0.737 52.323 53.050 0.017 0.000 0.824 126 N CB 1.289 39.794 38.487 0.029 0.000 1.551 126 N HN 0.007 nan 8.380 nan 0.000 0.475 127 N N 0.184 118.896 118.700 0.021 0.000 2.379 127 N HA 0.126 4.866 4.740 0.001 0.000 0.260 127 N C 0.851 176.379 175.510 0.030 0.000 1.254 127 N CA -0.604 52.459 53.050 0.023 0.000 0.958 127 N CB 0.793 39.291 38.487 0.019 0.000 1.208 127 N HN 0.605 nan 8.380 nan 0.000 0.532 128 K N -0.795 119.622 120.400 0.029 0.000 2.113 128 K HA -0.190 4.131 4.320 0.001 0.000 0.208 128 K C 1.528 178.147 176.600 0.032 0.000 1.047 128 K CA 1.571 57.877 56.287 0.032 0.000 0.928 128 K CB -0.554 31.965 32.500 0.032 0.000 0.716 128 K HN 0.571 nan 8.250 nan 0.000 0.446 129 A N 1.677 124.517 122.820 0.032 0.000 1.898 129 A HA -0.166 4.154 4.320 0.001 0.000 0.216 129 A C 1.685 179.288 177.584 0.032 0.000 1.181 129 A CA 1.801 53.858 52.037 0.033 0.000 0.620 129 A CB -0.578 18.439 19.000 0.030 0.000 0.819 129 A HN 0.461 nan 8.150 nan 0.000 0.442 130 D N 0.146 120.566 120.400 0.033 0.000 2.149 130 D HA -0.138 4.503 4.640 0.001 0.000 0.198 130 D C 1.827 178.158 176.300 0.052 0.000 0.990 130 D CA 1.197 55.220 54.000 0.038 0.000 0.839 130 D CB -0.340 40.481 40.800 0.035 0.000 0.948 130 D HN 0.541 nan 8.370 nan 0.000 0.460 131 I N 0.262 120.865 120.570 0.055 0.000 2.202 131 I HA -0.208 3.963 4.170 0.001 0.000 0.242 131 I C 2.448 178.557 176.117 -0.014 0.000 1.091 131 I CA 0.520 61.869 61.300 0.083 0.000 1.368 131 I CB -0.105 37.949 38.000 0.091 0.000 1.058 131 I HN -0.118 nan 8.210 nan 0.000 0.410 132 V N 0.910 120.800 119.914 -0.040 0.000 2.295 132 V HA -0.300 3.820 4.120 0.001 0.000 0.246 132 V C 2.657 178.712 176.094 -0.065 0.000 1.049 132 V CA 2.010 64.252 62.300 -0.097 0.000 1.024 132 V CB -0.732 31.079 31.823 -0.020 0.000 0.648 132 V HN 0.414 nan 8.190 nan 0.000 0.447 133 R N -0.546 119.952 120.500 -0.003 0.000 2.073 133 R HA -0.199 4.141 4.340 0.001 0.000 0.234 133 R C 2.442 178.752 176.300 0.016 0.000 1.134 133 R CA 1.656 57.765 56.100 0.016 0.000 0.952 133 R CB -0.220 30.098 30.300 0.031 0.000 0.850 133 R HN 0.431 nan 8.270 nan 0.000 0.433 134 Q N 0.705 120.529 119.800 0.040 0.000 2.084 134 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 134 Q C 2.212 178.256 176.000 0.073 0.000 0.978 134 Q CA 1.286 57.153 55.803 0.105 0.000 0.844 134 Q CB -0.366 28.493 28.738 0.202 0.000 0.898 134 Q HN 0.423 nan 8.270 nan 0.000 0.426 135 L N 0.316 121.423 121.223 -0.192 0.000 1.989 135 L HA -0.223 4.117 4.340 0.001 0.000 0.211 135 L C 2.290 179.067 176.870 -0.155 0.000 1.071 135 L CA 1.344 55.850 54.840 -0.556 0.000 0.749 135 L CB -0.255 41.249 42.059 -0.925 0.000 0.890 135 L HN 0.163 nan 8.230 nan 0.000 0.431 136 S N -0.505 115.137 115.700 -0.097 0.000 2.370 136 S HA -0.225 4.245 4.470 0.001 0.000 0.226 136 S C 1.688 176.317 174.600 0.049 0.000 1.033 136 S CA 1.546 59.740 58.200 -0.009 0.000 1.011 136 S CB -0.302 62.903 63.200 0.008 0.000 0.852 136 S HN 0.478 nan 8.310 nan 0.000 0.457 137 E N 0.919 121.154 120.200 0.058 0.000 2.047 137 E HA -0.086 4.265 4.350 0.001 0.000 0.191 137 E C 2.350 179.026 176.600 0.126 0.000 0.987 137 E CA 0.819 57.267 56.400 0.081 0.000 0.799 137 E CB -0.130 29.614 29.700 0.073 0.000 0.752 137 E HN 0.390 nan 8.360 nan 0.000 0.449 138 R N 0.494 121.099 120.500 0.175 0.000 2.189 138 R HA -0.016 4.325 4.340 0.001 0.000 0.218 138 R C 2.390 178.896 176.300 0.343 0.000 1.074 138 R CA 0.387 56.636 56.100 0.247 0.000 0.991 138 R CB -0.188 30.314 30.300 0.337 0.000 0.883 138 R HN 0.159 nan 8.270 nan 0.000 0.457 139 L N 0.836 122.260 121.223 0.335 0.000 2.189 139 L HA -0.226 4.115 4.340 0.001 0.000 0.214 139 L C 2.055 179.052 176.870 0.213 0.000 1.097 139 L CA 1.270 56.300 54.840 0.317 0.000 0.764 139 L CB -0.161 41.995 42.059 0.162 0.000 0.900 139 L HN 0.102 nan 8.230 nan 0.000 0.436 140 K N -0.552 119.950 120.400 0.170 0.000 2.365 140 K HA 0.046 4.367 4.320 0.001 0.000 0.197 140 K C 0.422 177.107 176.600 0.141 0.000 1.042 140 K CA 0.007 56.361 56.287 0.111 0.000 0.987 140 K CB -0.218 32.329 32.500 0.078 0.000 0.779 140 K HN 0.288 nan 8.250 nan 0.000 0.484 141 N N 1.995 120.828 118.700 0.222 0.000 2.441 141 N HA -0.004 4.737 4.740 0.001 0.000 0.251 141 N C 0.087 175.746 175.510 0.248 0.000 1.242 141 N CA 0.324 53.495 53.050 0.202 0.000 0.898 141 N CB 0.468 39.052 38.487 0.161 0.000 1.100 141 N HN 0.002 nan 8.380 nan 0.000 0.443 142 R N 1.289 121.886 120.500 0.161 0.000 2.734 142 R HA 0.083 4.423 4.340 0.001 0.000 0.266 142 R C 1.527 177.974 176.300 0.245 0.000 1.044 142 R CA -0.106 56.083 56.100 0.149 0.000 1.128 142 R CB 0.772 31.126 30.300 0.089 0.000 1.010 142 R HN 0.497 nan 8.270 nan 0.000 0.461 143 R N 0.356 120.994 120.500 0.231 0.000 2.083 143 R HA -0.166 4.175 4.340 0.001 0.000 0.237 143 R C 2.254 178.688 176.300 0.224 0.000 1.137 143 R CA 2.240 58.527 56.100 0.312 0.000 0.951 143 R CB -0.573 29.841 30.300 0.189 0.000 0.851 143 R HN 0.844 nan 8.270 nan 0.000 0.434 144 T N -0.916 113.723 114.554 0.142 0.000 2.746 144 T HA -0.079 4.271 4.350 0.001 0.000 0.267 144 T C 2.140 176.890 174.700 0.085 0.000 1.039 144 T CA 1.162 63.324 62.100 0.103 0.000 1.142 144 T CB -0.303 68.607 68.868 0.070 0.000 0.866 144 T HN 0.268 nan 8.240 nan 0.000 0.444 145 A N 1.627 124.495 122.820 0.081 0.000 1.930 145 A HA -0.038 4.283 4.320 0.001 0.000 0.217 145 A C 2.309 179.916 177.584 0.038 0.000 1.175 145 A CA 1.880 53.950 52.037 0.056 0.000 0.627 145 A CB -0.795 18.241 19.000 0.059 0.000 0.815 145 A HN 0.546 nan 8.150 nan 0.000 0.443 146 E N -0.258 119.966 120.200 0.040 0.000 2.106 146 E HA -0.138 4.213 4.350 0.001 0.000 0.192 146 E C 1.750 178.346 176.600 -0.005 0.000 0.984 146 E CA 1.019 57.377 56.400 -0.071 0.000 0.806 146 E CB -0.402 29.017 29.700 -0.468 0.000 0.750 146 E HN 0.394 nan 8.360 nan 0.000 0.458 147 L N 0.939 122.208 121.223 0.077 0.000 2.042 147 L HA -0.152 4.189 4.340 0.001 0.000 0.210 147 L C 2.183 179.008 176.870 -0.075 0.000 1.076 147 L CA 2.203 57.032 54.840 -0.020 0.000 0.749 147 L CB -0.693 41.380 42.059 0.022 0.000 0.893 147 L HN 0.158 nan 8.230 nan 0.000 0.432 148 E N -1.249 118.938 120.200 -0.022 0.000 2.072 148 E HA -0.236 4.115 4.350 0.001 0.000 0.191 148 E C 2.377 178.951 176.600 -0.044 0.000 0.985 148 E CA 1.545 57.931 56.400 -0.023 0.000 0.801 148 E CB -0.759 28.943 29.700 0.004 0.000 0.750 148 E HN 0.616 nan 8.360 nan 0.000 0.452 149 C N -0.030 119.247 119.300 -0.038 0.000 2.413 149 C HA -0.061 4.399 4.460 0.001 0.000 0.276 149 C C 2.775 177.711 174.990 -0.091 0.000 1.236 149 C CA 1.546 60.536 59.018 -0.047 0.000 1.735 149 C CB -1.339 26.388 27.740 -0.022 0.000 2.031 149 C HN 0.581 nan 8.230 nan 0.000 0.474 150 A N 0.358 123.107 122.820 -0.118 0.000 1.877 150 A HA -0.038 4.282 4.320 0.001 0.000 0.216 150 A C 2.090 179.540 177.584 -0.223 0.000 1.186 150 A CA 1.786 53.705 52.037 -0.198 0.000 0.620 150 A CB -0.589 18.274 19.000 -0.228 0.000 0.822 150 A HN 0.572 nan 8.150 nan 0.000 0.443 151 I N 0.167 120.625 120.570 -0.186 0.000 2.394 151 I HA -0.148 4.023 4.170 0.001 0.000 0.251 151 I C 2.243 178.300 176.117 -0.100 0.000 1.136 151 I CA 1.143 62.356 61.300 -0.144 0.000 1.425 151 I CB -1.257 36.683 38.000 -0.100 0.000 1.079 151 I HN 0.351 nan 8.210 nan 0.000 0.425 152 E N 0.840 120.987 120.200 -0.088 0.000 2.118 152 E HA -0.207 4.143 4.350 0.001 0.000 0.195 152 E C 1.998 178.548 176.600 -0.083 0.000 0.992 152 E CA 0.987 57.344 56.400 -0.070 0.000 0.804 152 E CB -0.105 29.560 29.700 -0.059 0.000 0.741 152 E HN 0.485 nan 8.360 nan 0.000 0.458 153 E N 0.458 120.585 120.200 -0.122 0.000 2.072 153 E HA -0.089 4.261 4.350 0.001 0.000 0.191 153 E C 2.395 178.918 176.600 -0.128 0.000 0.985 153 E CA 0.429 56.744 56.400 -0.141 0.000 0.801 153 E CB -0.345 29.225 29.700 -0.217 0.000 0.750 153 E HN 0.092 nan 8.360 nan 0.000 0.452 154 V N 1.979 121.801 119.914 -0.152 0.000 2.324 154 V HA -0.281 3.840 4.120 0.001 0.000 0.250 154 V C 2.279 178.366 176.094 -0.012 0.000 1.060 154 V CA 1.920 64.169 62.300 -0.085 0.000 1.042 154 V CB -0.424 31.340 31.823 -0.097 0.000 0.650 154 V HN 0.241 nan 8.190 nan 0.000 0.450 155 K N -0.248 120.137 120.400 -0.026 0.000 2.148 155 K HA -0.151 4.170 4.320 0.001 0.000 0.204 155 K C 2.208 178.805 176.600 -0.005 0.000 1.050 155 K CA 1.129 57.413 56.287 -0.005 0.000 0.942 155 K CB -0.170 32.324 32.500 -0.010 0.000 0.724 155 K HN 0.478 nan 8.250 nan 0.000 0.446 156 K N 0.808 121.193 120.400 -0.024 0.000 2.025 156 K HA -0.068 4.253 4.320 0.001 0.000 0.207 156 K C 2.122 178.716 176.600 -0.010 0.000 1.049 156 K CA 1.159 57.432 56.287 -0.024 0.000 0.933 156 K CB -0.166 32.309 32.500 -0.042 0.000 0.714 156 K HN 0.054 nan 8.250 nan 0.000 0.438 157 I N 1.073 121.639 120.570 -0.007 0.000 2.163 157 I HA -0.399 3.772 4.170 0.001 0.000 0.243 157 I C 2.828 178.965 176.117 0.033 0.000 1.085 157 I CA 1.022 62.331 61.300 0.015 0.000 1.347 157 I CB -0.445 37.580 38.000 0.040 0.000 1.044 157 I HN 0.358 nan 8.210 nan 0.000 0.408 158 C N -0.030 119.294 119.300 0.040 0.000 2.413 158 C HA -0.214 4.247 4.460 0.001 0.000 0.276 158 C C 3.351 178.374 174.990 0.054 0.000 1.236 158 C CA 1.787 60.831 59.018 0.043 0.000 1.735 158 C CB -0.908 26.855 27.740 0.038 0.000 2.031 158 C HN 0.600 nan 8.230 nan 0.000 0.474 159 S N -0.218 115.518 115.700 0.059 0.000 2.359 159 S HA -0.127 4.343 4.470 0.001 0.000 0.224 159 S C 1.794 176.511 174.600 0.195 0.000 1.035 159 S CA 2.004 60.279 58.200 0.125 0.000 1.018 159 S CB -0.399 62.851 63.200 0.083 0.000 0.876 159 S HN 0.709 nan 8.310 nan 0.000 0.448 160 L N 0.532 121.803 121.223 0.080 0.000 2.093 160 L HA -0.005 4.335 4.340 0.001 0.000 0.208 160 L C 2.897 179.823 176.870 0.094 0.000 1.085 160 L CA 1.083 55.960 54.840 0.062 0.000 0.755 160 L CB -0.452 41.607 42.059 0.001 0.000 0.904 160 L HN 0.261 nan 8.230 nan 0.000 0.435 161 R N 0.022 120.565 120.500 0.071 0.000 2.081 161 R HA -0.137 4.203 4.340 0.001 0.000 0.235 161 R C 2.308 178.660 176.300 0.087 0.000 1.131 161 R CA 1.177 57.313 56.100 0.060 0.000 0.960 161 R CB -0.380 29.944 30.300 0.040 0.000 0.856 161 R HN 0.307 nan 8.270 nan 0.000 0.436 162 L N -0.405 120.881 121.223 0.104 0.000 2.017 162 L HA -0.213 4.127 4.340 0.001 0.000 0.208 162 L C 2.526 179.435 176.870 0.066 0.000 1.073 162 L CA 1.330 56.224 54.840 0.091 0.000 0.745 162 L CB -0.550 41.509 42.059 -0.001 0.000 0.894 162 L HN 0.340 nan 8.230 nan 0.000 0.432 163 H N -1.007 118.080 119.070 0.029 0.000 2.353 163 H HA -0.131 4.425 4.556 0.001 0.000 0.300 163 H C 2.541 177.883 175.328 0.022 0.000 1.090 163 H CA 1.675 57.737 56.048 0.023 0.000 1.327 163 H CB 0.081 29.849 29.762 0.009 0.000 1.383 163 H HN 0.303 nan 8.280 nan 0.000 0.508 164 S N 0.435 116.217 115.700 0.136 0.000 2.383 164 S HA -0.115 4.356 4.470 0.001 0.000 0.229 164 S C 2.325 176.944 174.600 0.030 0.000 1.030 164 S CA 0.896 59.135 58.200 0.065 0.000 1.002 164 S CB -0.136 63.089 63.200 0.040 0.000 0.829 164 S HN 0.280 nan 8.310 nan 0.000 0.467 165 I N 1.121 121.708 120.570 0.028 0.000 2.235 165 I HA -0.104 4.066 4.170 0.001 0.000 0.241 165 I C 2.339 178.453 176.117 -0.005 0.000 1.085 165 I CA 1.088 62.375 61.300 -0.022 0.000 1.378 165 I CB -0.420 37.544 38.000 -0.061 0.000 1.076 165 I HN 0.254 nan 8.210 nan 0.000 0.415 166 V N -1.278 118.662 119.914 0.044 0.000 3.041 166 V HA 0.165 4.285 4.120 0.001 0.000 0.260 166 V C 0.878 176.985 176.094 0.021 0.000 1.105 166 V CA -0.067 62.260 62.300 0.045 0.000 1.125 166 V CB -0.721 31.133 31.823 0.052 0.000 0.730 166 V HN 0.393 nan 8.190 nan 0.000 0.479 167 L N 0.000 121.238 121.223 0.026 0.000 2.949 167 L HA 0.000 4.340 4.340 0.001 0.000 0.249 167 L CA 0.000 54.860 54.840 0.034 0.000 0.813 167 L CB 0.000 42.070 42.059 0.018 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502