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 3cue_1_W DATA FIRST_RESID 6 DATA SEQUENCE QSRSLKAMGE EIWKNKTEKI NTELFTLTYG SIVAQLCQDY ERDFNKVNDH DATA SEQUENCE LYSMGYNIGC RLIEDFLART ALPRCENLVK TSEVLSKCAF KIFLNITPNI DATA SEQUENCE TNWSHNKDTF SLILDENPLA DFVELPMDAM KSLWYSNILC GVLKGSLEMV DATA SEQUENCE QLDCDVWFVS DILRGDSQTE IKVKLNRILK DEIPIGED 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 6 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 6 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 7 S N 0.589 116.287 115.700 -0.003 0.000 2.400 7 S HA -0.127 4.343 4.470 0.000 0.000 0.234 7 S C 0.681 175.279 174.600 -0.004 0.000 1.049 7 S CA 1.435 59.633 58.200 -0.003 0.000 1.039 7 S CB 0.104 63.302 63.200 -0.003 0.000 0.856 7 S HN 0.433 nan 8.310 nan 0.000 0.465 8 R N 1.199 121.697 120.500 -0.003 0.000 2.639 8 R HA 0.295 4.635 4.340 0.000 0.000 0.273 8 R C -0.525 175.774 176.300 -0.001 0.000 1.732 8 R CA -0.124 55.974 56.100 -0.004 0.000 1.586 8 R CB 1.235 31.532 30.300 -0.006 0.000 1.263 8 R HN 0.222 nan 8.270 nan 0.000 0.615 9 S N 0.981 116.681 115.700 -0.000 0.000 2.560 9 S HA -0.028 4.442 4.470 0.000 0.000 0.276 9 S C 1.394 175.997 174.600 0.004 0.000 1.350 9 S CA -0.437 57.764 58.200 0.001 0.000 1.024 9 S CB 0.541 63.741 63.200 0.000 0.000 0.864 9 S HN 0.487 nan 8.310 nan 0.000 0.536 10 L N 3.735 124.963 121.223 0.008 0.000 2.027 10 L HA 0.041 4.381 4.340 0.000 0.000 0.206 10 L C 2.463 179.341 176.870 0.012 0.000 1.074 10 L CA 2.064 56.912 54.840 0.014 0.000 0.745 10 L CB -1.007 41.063 42.059 0.019 0.000 0.898 10 L HN 0.875 nan 8.230 nan 0.000 0.433 11 K N -0.937 119.467 120.400 0.007 0.000 2.026 11 K HA -0.173 4.147 4.320 0.000 0.000 0.208 11 K C 1.989 178.591 176.600 0.003 0.000 1.048 11 K CA 1.399 57.688 56.287 0.004 0.000 0.929 11 K CB -0.184 32.315 32.500 -0.003 0.000 0.713 11 K HN 0.340 nan 8.250 nan 0.000 0.439 12 A N 1.255 124.076 122.820 0.002 0.000 1.933 12 A HA -0.192 4.128 4.320 0.000 0.000 0.218 12 A C 2.125 179.711 177.584 0.003 0.000 1.175 12 A CA 1.711 53.750 52.037 0.002 0.000 0.628 12 A CB -0.508 18.492 19.000 0.001 0.000 0.814 12 A HN 0.530 nan 8.150 nan 0.000 0.444 13 M N -0.472 119.127 119.600 -0.001 0.000 2.156 13 M HA -0.054 4.426 4.480 0.000 0.000 0.264 13 M C 2.091 178.383 176.300 -0.013 0.000 1.067 13 M CA 1.684 56.977 55.300 -0.011 0.000 1.131 13 M CB -0.404 32.185 32.600 -0.017 0.000 1.368 13 M HN 0.414 nan 8.290 nan 0.000 0.416 14 G N 0.204 109.004 108.800 -0.001 0.000 2.446 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 14 G C 1.234 176.156 174.900 0.036 0.000 1.168 14 G CA 1.061 46.166 45.100 0.007 0.000 0.771 14 G HN 0.595 nan 8.290 nan 0.000 0.551 15 E N -0.063 120.157 120.200 0.033 0.000 2.072 15 E HA -0.091 4.259 4.350 0.000 0.000 0.190 15 E C 2.371 179.026 176.600 0.092 0.000 0.982 15 E CA 0.718 57.153 56.400 0.059 0.000 0.803 15 E CB -0.116 29.596 29.700 0.020 0.000 0.755 15 E HN 0.346 nan 8.360 nan 0.000 0.453 16 E N 1.293 121.522 120.200 0.048 0.000 2.118 16 E HA -0.198 4.152 4.350 0.000 0.000 0.195 16 E C 1.999 178.621 176.600 0.037 0.000 0.992 16 E CA 0.834 57.257 56.400 0.038 0.000 0.804 16 E CB 0.025 29.731 29.700 0.010 0.000 0.741 16 E HN 0.189 nan 8.360 nan 0.000 0.458 17 I N -0.304 120.279 120.570 0.022 0.000 2.179 17 I HA -0.238 3.932 4.170 0.000 0.000 0.242 17 I C 2.328 178.456 176.117 0.019 0.000 1.088 17 I CA 0.887 62.177 61.300 -0.017 0.000 1.357 17 I CB -1.376 36.574 38.000 -0.082 0.000 1.051 17 I HN 0.275 nan 8.210 nan 0.000 0.409 18 W N 2.404 123.655 121.300 -0.081 0.000 2.355 18 W HA -0.217 4.443 4.660 0.000 0.000 0.309 18 W C 2.589 179.082 176.519 -0.044 0.000 1.206 18 W CA 1.828 59.135 57.345 -0.064 0.000 1.284 18 W CB 0.015 29.445 29.460 -0.050 0.000 1.145 18 W HN -0.022 nan 8.180 nan 0.000 0.502 19 K N -0.310 120.266 120.400 0.294 0.000 1.979 19 K HA -0.112 4.208 4.320 0.000 0.000 0.213 19 K C 1.656 178.256 176.600 0.001 0.000 1.036 19 K CA 1.377 57.772 56.287 0.180 0.000 0.954 19 K CB -0.996 31.637 32.500 0.220 0.000 0.743 19 K HN 0.014 nan 8.250 nan 0.000 0.443 20 N N 1.327 120.035 118.700 0.013 0.000 2.348 20 N HA -0.136 4.604 4.740 0.000 0.000 0.185 20 N C 0.267 175.743 175.510 -0.056 0.000 1.019 20 N CA 1.062 54.100 53.050 -0.020 0.000 0.880 20 N CB 0.038 38.520 38.487 -0.008 0.000 0.965 20 N HN 0.202 nan 8.380 nan 0.000 0.437 21 K N 0.007 120.358 120.400 -0.081 0.000 2.579 21 K HA 0.202 4.522 4.320 0.000 0.000 0.257 21 K C -1.786 174.730 176.600 -0.140 0.000 0.950 21 K CA -0.237 55.987 56.287 -0.104 0.000 0.862 21 K CB 1.092 33.547 32.500 -0.074 0.000 1.317 21 K HN 0.145 nan 8.250 nan 0.000 0.436 22 T N 0.389 114.845 114.554 -0.163 0.000 3.162 22 T HA 0.073 4.423 4.350 0.000 0.000 0.377 22 T C -1.529 173.060 174.700 -0.185 0.000 1.774 22 T CA -1.082 60.917 62.100 -0.169 0.000 1.038 22 T CB 0.572 69.307 68.868 -0.221 0.000 1.819 22 T HN 0.354 nan 8.240 nan 0.000 0.507 23 E N 1.476 121.603 120.200 -0.122 0.000 2.249 23 E HA 0.672 5.022 4.350 0.000 0.000 0.280 23 E C -0.119 176.412 176.600 -0.116 0.000 1.016 23 E CA -0.602 55.733 56.400 -0.108 0.000 0.830 23 E CB 1.742 31.410 29.700 -0.053 0.000 1.081 23 E HN 0.635 nan 8.360 nan 0.000 0.395 24 K N 1.103 121.427 120.400 -0.127 0.000 2.331 24 K HA 0.680 5.000 4.320 0.000 0.000 0.238 24 K C -0.537 176.042 176.600 -0.035 0.000 1.058 24 K CA -0.886 55.340 56.287 -0.102 0.000 0.871 24 K CB 1.639 34.028 32.500 -0.185 0.000 1.292 24 K HN 0.189 nan 8.250 nan 0.000 0.470 25 I N 0.109 120.680 120.570 0.001 0.000 3.102 25 I HA 0.140 4.310 4.170 0.000 0.000 0.310 25 I C -0.959 175.189 176.117 0.051 0.000 1.246 25 I CA -0.809 60.511 61.300 0.033 0.000 0.979 25 I CB 2.230 40.269 38.000 0.065 0.000 1.267 25 I HN 0.607 nan 8.210 nan 0.000 0.451 26 N N 1.072 119.806 118.700 0.057 0.000 2.454 26 N HA -0.005 4.735 4.740 0.000 0.000 0.260 26 N C 0.748 176.312 175.510 0.090 0.000 1.218 26 N CA 0.364 53.451 53.050 0.062 0.000 0.904 26 N CB 0.726 39.242 38.487 0.048 0.000 1.065 26 N HN 0.629 nan 8.380 nan 0.000 0.462 27 T N 2.447 117.052 114.554 0.086 0.000 2.720 27 T HA -0.132 4.218 4.350 0.000 0.000 0.268 27 T C 1.255 176.029 174.700 0.124 0.000 1.037 27 T CA 1.054 63.214 62.100 0.100 0.000 1.144 27 T CB -0.088 68.826 68.868 0.076 0.000 0.864 27 T HN 0.552 nan 8.240 nan 0.000 0.444 28 E N 0.842 121.082 120.200 0.066 0.000 2.118 28 E HA -0.087 4.263 4.350 0.000 0.000 0.195 28 E C 2.191 178.838 176.600 0.078 0.000 0.992 28 E CA 0.633 57.053 56.400 0.033 0.000 0.804 28 E CB -0.516 29.168 29.700 -0.026 0.000 0.741 28 E HN 0.346 nan 8.360 nan 0.000 0.458 29 L N 0.161 121.441 121.223 0.096 0.000 2.046 29 L HA -0.148 4.192 4.340 0.000 0.000 0.208 29 L C 2.263 179.217 176.870 0.140 0.000 1.077 29 L CA 1.452 56.350 54.840 0.096 0.000 0.747 29 L CB -0.511 41.602 42.059 0.089 0.000 0.896 29 L HN 0.053 nan 8.230 nan 0.000 0.432 30 F N -0.615 119.369 119.950 0.056 0.000 2.206 30 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 30 F C 2.220 178.100 175.800 0.133 0.000 1.090 30 F CA 1.774 59.820 58.000 0.076 0.000 1.323 30 F CB -0.329 38.702 39.000 0.051 0.000 1.028 30 F HN 0.030 nan 8.300 nan 0.000 0.492 31 T N 1.574 116.362 114.554 0.391 0.000 2.684 31 T HA -0.194 4.156 4.350 0.000 0.000 0.267 31 T C 2.046 176.935 174.700 0.314 0.000 1.036 31 T CA 1.898 64.244 62.100 0.411 0.000 1.148 31 T CB -0.494 68.557 68.868 0.305 0.000 0.863 31 T HN 0.242 nan 8.240 nan 0.000 0.436 32 L N 0.790 122.114 121.223 0.170 0.000 2.109 32 L HA -0.066 4.274 4.340 0.000 0.000 0.207 32 L C 2.888 179.790 176.870 0.052 0.000 1.086 32 L CA 1.126 56.035 54.840 0.115 0.000 0.760 32 L CB -1.150 40.943 42.059 0.057 0.000 0.910 32 L HN 0.291 nan 8.230 nan 0.000 0.437 33 T N -1.401 113.141 114.554 -0.019 0.000 2.788 33 T HA -0.241 4.109 4.350 0.000 0.000 0.268 33 T C 1.726 176.358 174.700 -0.113 0.000 1.044 33 T CA 1.266 63.305 62.100 -0.102 0.000 1.139 33 T CB -0.398 68.353 68.868 -0.195 0.000 0.867 33 T HN 0.253 nan 8.240 nan 0.000 0.454 34 Y N 2.212 122.351 120.300 -0.269 0.000 2.263 34 Y HA 0.118 4.668 4.550 0.000 0.000 0.292 34 Y C 2.522 178.376 175.900 -0.076 0.000 1.130 34 Y CA 0.726 58.699 58.100 -0.213 0.000 1.179 34 Y CB -0.878 37.523 38.460 -0.099 0.000 0.998 34 Y HN 0.181 nan 8.280 nan 0.000 0.532 35 G N -1.297 107.558 108.800 0.091 0.000 2.442 35 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 35 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 35 G C 1.958 176.814 174.900 -0.075 0.000 1.141 35 G CA 1.087 46.232 45.100 0.076 0.000 0.763 35 G HN 0.449 nan 8.290 nan 0.000 0.554 36 S N 0.187 115.841 115.700 -0.077 0.000 2.368 36 S HA -0.053 4.417 4.470 0.000 0.000 0.225 36 S C 2.408 176.902 174.600 -0.176 0.000 1.030 36 S CA 1.127 59.268 58.200 -0.098 0.000 0.999 36 S CB -0.260 62.895 63.200 -0.075 0.000 0.844 36 S HN 0.385 nan 8.310 nan 0.000 0.459 37 I N 0.765 121.186 120.570 -0.249 0.000 2.315 37 I HA -0.073 4.097 4.170 0.000 0.000 0.248 37 I C 2.246 178.099 176.117 -0.439 0.000 1.117 37 I CA 0.661 61.768 61.300 -0.321 0.000 1.404 37 I CB -0.376 37.433 38.000 -0.319 0.000 1.071 37 I HN 0.180 nan 8.210 nan 0.000 0.419 38 V N 1.076 120.624 119.914 -0.610 0.000 2.323 38 V HA -0.224 3.896 4.120 0.000 0.000 0.244 38 V C 2.718 178.617 176.094 -0.326 0.000 1.041 38 V CA 2.030 63.948 62.300 -0.637 0.000 1.025 38 V CB -0.757 30.453 31.823 -1.022 0.000 0.656 38 V HN 0.476 nan 8.190 nan 0.000 0.451 39 A N -0.814 121.876 122.820 -0.216 0.000 1.929 39 A HA -0.254 4.066 4.320 0.000 0.000 0.216 39 A C 2.141 179.653 177.584 -0.120 0.000 1.176 39 A CA 1.873 53.846 52.037 -0.106 0.000 0.628 39 A CB -0.484 18.489 19.000 -0.045 0.000 0.816 39 A HN 0.542 nan 8.150 nan 0.000 0.444 40 Q N -0.033 119.673 119.800 -0.156 0.000 2.135 40 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 40 Q C 1.843 177.722 176.000 -0.202 0.000 0.981 40 Q CA 1.654 57.366 55.803 -0.152 0.000 0.856 40 Q CB -0.401 28.243 28.738 -0.156 0.000 0.902 40 Q HN 0.690 nan 8.270 nan 0.000 0.425 41 L N -1.030 120.034 121.223 -0.264 0.000 2.093 41 L HA -0.186 4.154 4.340 0.000 0.000 0.208 41 L C 2.470 179.160 176.870 -0.300 0.000 1.085 41 L CA 0.699 55.306 54.840 -0.389 0.000 0.755 41 L CB -0.590 41.252 42.059 -0.363 0.000 0.904 41 L HN 0.374 nan 8.230 nan 0.000 0.435 42 C N -0.374 118.845 119.300 -0.135 0.000 2.413 42 C HA -0.141 4.319 4.460 0.000 0.000 0.277 42 C C 2.902 177.864 174.990 -0.047 0.000 1.265 42 C CA 0.463 59.465 59.018 -0.028 0.000 1.752 42 C CB -0.676 27.096 27.740 0.055 0.000 1.998 42 C HN 0.545 nan 8.230 nan 0.000 0.489 43 Q N 0.927 120.683 119.800 -0.073 0.000 2.049 43 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 43 Q C 1.669 177.632 176.000 -0.062 0.000 0.971 43 Q CA 1.630 57.400 55.803 -0.055 0.000 0.833 43 Q CB -0.741 27.964 28.738 -0.054 0.000 0.896 43 Q HN 0.623 nan 8.270 nan 0.000 0.434 44 D N -0.599 119.721 120.400 -0.134 0.000 2.144 44 D HA -0.141 4.499 4.640 0.000 0.000 0.199 44 D C 0.495 176.826 176.300 0.051 0.000 0.984 44 D CA 0.970 54.895 54.000 -0.125 0.000 0.834 44 D CB -0.098 40.533 40.800 -0.282 0.000 0.955 44 D HN 0.258 nan 8.370 nan 0.000 0.465 45 Y N 0.756 121.036 120.300 -0.034 0.000 2.746 45 Y HA 0.257 4.807 4.550 0.000 0.000 0.312 45 Y C -0.097 175.740 175.900 -0.106 0.000 1.117 45 Y CA -1.255 56.808 58.100 -0.061 0.000 1.324 45 Y CB -1.310 37.120 38.460 -0.051 0.000 1.173 45 Y HN -0.088 nan 8.280 nan 0.000 0.529 46 E N 1.197 121.426 120.200 0.047 0.000 1.906 46 E HA -0.312 4.038 4.350 0.000 0.000 0.168 46 E C 0.307 176.839 176.600 -0.114 0.000 1.352 46 E CA 0.366 56.749 56.400 -0.028 0.000 0.615 46 E CB -0.584 29.102 29.700 -0.023 0.000 1.036 46 E HN 0.256 nan 8.360 nan 0.000 0.294 47 R N -0.642 119.757 120.500 -0.168 0.000 3.951 47 R HA -0.190 4.150 4.340 0.000 0.000 0.352 47 R C -0.357 175.427 176.300 -0.859 0.000 1.178 47 R CA 1.173 57.004 56.100 -0.447 0.000 0.949 47 R CB -1.586 28.526 30.300 -0.312 0.000 1.452 47 R HN 0.516 nan 8.270 nan 0.000 0.540 48 D N 0.443 120.564 120.400 -0.464 0.000 2.767 48 D HA 0.106 4.746 4.640 0.000 0.000 0.241 48 D C 1.349 177.493 176.300 -0.259 0.000 1.187 48 D CA -0.359 53.398 54.000 -0.406 0.000 0.999 48 D CB -0.519 40.167 40.800 -0.190 0.000 1.042 48 D HN 0.137 nan 8.370 nan 0.000 0.510 49 F N 0.713 120.667 119.950 0.008 0.000 2.076 49 F HA -0.356 4.171 4.527 0.000 0.000 0.294 49 F C 2.390 178.185 175.800 -0.009 0.000 1.078 49 F CA 0.894 58.885 58.000 -0.015 0.000 1.247 49 F CB -0.568 38.387 39.000 -0.075 0.000 0.984 49 F HN 0.279 nan 8.300 nan 0.000 0.491 50 N N 0.750 119.516 118.700 0.109 0.000 2.166 50 N HA -0.158 4.582 4.740 0.000 0.000 0.186 50 N C 1.614 177.163 175.510 0.065 0.000 1.019 50 N CA 1.260 54.344 53.050 0.056 0.000 0.856 50 N CB -0.165 38.327 38.487 0.008 0.000 0.993 50 N HN 0.399 nan 8.380 nan 0.000 0.426 51 K N 0.102 120.515 120.400 0.023 0.000 2.097 51 K HA -0.044 4.276 4.320 0.000 0.000 0.206 51 K C 1.997 178.723 176.600 0.209 0.000 1.049 51 K CA 0.816 57.072 56.287 -0.053 0.000 0.933 51 K CB 0.081 32.379 32.500 -0.337 0.000 0.717 51 K HN 0.014 nan 8.250 nan 0.000 0.442 52 V N 2.313 122.449 119.914 0.370 0.000 2.307 52 V HA -0.248 3.872 4.120 0.000 0.000 0.245 52 V C 1.851 178.109 176.094 0.272 0.000 1.045 52 V CA 1.654 64.184 62.300 0.383 0.000 1.024 52 V CB -0.576 31.368 31.823 0.202 0.000 0.651 52 V HN 0.340 nan 8.190 nan 0.000 0.449 53 N N 0.661 119.494 118.700 0.223 0.000 2.104 53 N HA -0.191 4.549 4.740 0.000 0.000 0.190 53 N C 1.555 177.262 175.510 0.329 0.000 1.024 53 N CA 1.935 55.139 53.050 0.257 0.000 0.853 53 N CB -0.414 38.240 38.487 0.279 0.000 1.008 53 N HN 0.508 nan 8.380 nan 0.000 0.424 54 D N -0.059 120.502 120.400 0.268 0.000 2.123 54 D HA -0.151 4.489 4.640 0.000 0.000 0.196 54 D C 1.949 178.416 176.300 0.278 0.000 0.992 54 D CA 1.017 55.145 54.000 0.213 0.000 0.833 54 D CB -0.367 40.487 40.800 0.091 0.000 0.954 54 D HN 0.327 nan 8.370 nan 0.000 0.455 55 H N 0.491 119.673 119.070 0.186 0.000 2.353 55 H HA -0.009 4.547 4.556 0.000 0.000 0.300 55 H C 2.051 177.483 175.328 0.174 0.000 1.090 55 H CA 1.149 57.311 56.048 0.191 0.000 1.327 55 H CB -0.516 29.416 29.762 0.284 0.000 1.383 55 H HN 0.139 nan 8.280 nan 0.000 0.508 56 L N -1.041 120.321 121.223 0.231 0.000 2.027 56 L HA -0.208 4.132 4.340 0.000 0.000 0.206 56 L C 2.490 179.539 176.870 0.298 0.000 1.074 56 L CA 1.567 56.496 54.840 0.147 0.000 0.745 56 L CB -0.834 41.291 42.059 0.110 0.000 0.898 56 L HN 0.301 nan 8.230 nan 0.000 0.433 57 Y N 0.452 120.870 120.300 0.197 0.000 2.207 57 Y HA -0.297 4.253 4.550 0.000 0.000 0.287 57 Y C 2.757 178.792 175.900 0.225 0.000 1.156 57 Y CA 1.229 59.458 58.100 0.215 0.000 1.182 57 Y CB 0.224 38.820 38.460 0.226 0.000 0.979 57 Y HN 0.161 nan 8.280 nan 0.000 0.521 58 S N 0.443 116.377 115.700 0.390 0.000 2.383 58 S HA -0.197 4.273 4.470 0.000 0.000 0.227 58 S C 1.874 176.639 174.600 0.275 0.000 1.026 58 S CA 1.295 59.652 58.200 0.261 0.000 0.981 58 S CB -0.238 63.067 63.200 0.175 0.000 0.818 58 S HN 0.499 nan 8.310 nan 0.000 0.472 59 M N 1.007 120.780 119.600 0.288 0.000 2.175 59 M HA -0.059 4.421 4.480 0.000 0.000 0.264 59 M C 2.346 178.782 176.300 0.227 0.000 1.063 59 M CA 1.324 56.755 55.300 0.219 0.000 1.119 59 M CB -0.705 31.980 32.600 0.142 0.000 1.377 59 M HN 0.487 nan 8.290 nan 0.000 0.415 60 G N -1.130 107.830 108.800 0.267 0.000 2.442 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 60 G C 1.379 176.444 174.900 0.275 0.000 1.141 60 G CA 0.691 45.931 45.100 0.235 0.000 0.763 60 G HN 0.564 nan 8.290 nan 0.000 0.554 61 Y N 2.176 122.591 120.300 0.193 0.000 2.145 61 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 61 Y C 2.766 178.732 175.900 0.110 0.000 1.145 61 Y CA 1.662 59.858 58.100 0.160 0.000 1.148 61 Y CB -0.031 38.533 38.460 0.173 0.000 0.981 61 Y HN 0.352 nan 8.280 nan 0.000 0.507 62 N N 1.173 120.108 118.700 0.392 0.000 2.188 62 N HA -0.190 4.550 4.740 0.000 0.000 0.184 62 N C 1.805 177.431 175.510 0.194 0.000 1.018 62 N CA 1.997 55.196 53.050 0.249 0.000 0.858 62 N CB -0.577 37.981 38.487 0.118 0.000 0.989 62 N HN 0.574 nan 8.380 nan 0.000 0.426 63 I N -1.623 119.044 120.570 0.163 0.000 2.353 63 I HA 0.075 4.245 4.170 0.000 0.000 0.248 63 I C 2.305 178.474 176.117 0.085 0.000 1.119 63 I CA 1.449 62.812 61.300 0.104 0.000 1.417 63 I CB -1.090 36.963 38.000 0.088 0.000 1.078 63 I HN 0.089 nan 8.210 nan 0.000 0.421 64 G N 0.972 109.837 108.800 0.108 0.000 2.442 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 64 G C 1.581 176.516 174.900 0.059 0.000 1.141 64 G CA 1.121 46.256 45.100 0.058 0.000 0.763 64 G HN 0.533 nan 8.290 nan 0.000 0.554 65 C N 0.276 119.644 119.300 0.113 0.000 2.440 65 C HA 0.095 4.555 4.460 0.000 0.000 0.278 65 C C 2.926 177.975 174.990 0.097 0.000 1.295 65 C CA 0.332 59.417 59.018 0.113 0.000 1.738 65 C CB -0.599 27.260 27.740 0.199 0.000 1.987 65 C HN 0.369 nan 8.230 nan 0.000 0.492 66 R N 0.771 121.326 120.500 0.092 0.000 2.073 66 R HA -0.014 4.326 4.340 0.000 0.000 0.229 66 R C 2.183 178.529 176.300 0.076 0.000 1.120 66 R CA 0.894 57.040 56.100 0.077 0.000 0.967 66 R CB -1.110 29.229 30.300 0.066 0.000 0.862 66 R HN 0.580 nan 8.270 nan 0.000 0.436 67 L N 0.882 122.138 121.223 0.056 0.000 2.093 67 L HA -0.090 4.250 4.340 0.000 0.000 0.208 67 L C 2.263 179.241 176.870 0.180 0.000 1.085 67 L CA 0.929 55.800 54.840 0.053 0.000 0.755 67 L CB -0.247 41.756 42.059 -0.094 0.000 0.904 67 L HN 0.005 nan 8.230 nan 0.000 0.435 68 I N 0.418 121.071 120.570 0.138 0.000 2.264 68 I HA -0.258 3.912 4.170 0.000 0.000 0.248 68 I C 2.364 178.603 176.117 0.203 0.000 1.111 68 I CA 1.546 62.938 61.300 0.152 0.000 1.382 68 I CB -0.497 37.541 38.000 0.064 0.000 1.060 68 I HN 0.332 nan 8.210 nan 0.000 0.418 69 E N 0.123 120.417 120.200 0.156 0.000 2.077 69 E HA -0.270 4.080 4.350 0.000 0.000 0.193 69 E C 1.853 178.555 176.600 0.171 0.000 0.989 69 E CA 1.735 58.221 56.400 0.143 0.000 0.800 69 E CB -0.355 29.407 29.700 0.105 0.000 0.746 69 E HN 0.630 nan 8.360 nan 0.000 0.452 70 D N -0.426 120.092 120.400 0.197 0.000 2.149 70 D HA -0.136 4.504 4.640 0.000 0.000 0.201 70 D C 1.766 178.218 176.300 0.253 0.000 0.972 70 D CA 0.466 54.588 54.000 0.202 0.000 0.835 70 D CB -0.123 40.804 40.800 0.212 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 F N 0.580 120.672 119.950 0.236 0.000 2.126 71 F HA -0.118 4.409 4.527 0.000 0.000 0.299 71 F C 1.806 177.658 175.800 0.086 0.000 1.096 71 F CA 1.036 59.151 58.000 0.192 0.000 1.255 71 F CB -0.161 38.999 39.000 0.266 0.000 0.997 71 F HN 0.009 nan 8.300 nan 0.000 0.479 72 L N -0.013 121.469 121.223 0.432 0.000 2.109 72 L HA -0.096 4.244 4.340 0.000 0.000 0.207 72 L C 2.717 179.647 176.870 0.100 0.000 1.086 72 L CA 1.613 56.619 54.840 0.276 0.000 0.760 72 L CB -2.000 40.191 42.059 0.219 0.000 0.910 72 L HN 0.303 nan 8.230 nan 0.000 0.437 73 A N -0.127 122.743 122.820 0.084 0.000 1.940 73 A HA -0.211 4.109 4.320 0.000 0.000 0.219 73 A C 2.419 179.994 177.584 -0.015 0.000 1.176 73 A CA 1.420 53.479 52.037 0.038 0.000 0.631 73 A CB -0.252 18.778 19.000 0.050 0.000 0.814 73 A HN 0.374 nan 8.150 nan 0.000 0.446 74 R N -1.102 119.355 120.500 -0.073 0.000 2.041 74 R HA -0.006 4.334 4.340 0.000 0.000 0.221 74 R C 2.530 178.724 176.300 -0.175 0.000 1.196 74 R CA 1.531 57.550 56.100 -0.135 0.000 0.969 74 R CB -0.979 29.205 30.300 -0.193 0.000 0.858 74 R HN 0.615 nan 8.270 nan 0.000 0.444 75 T N -0.631 113.734 114.554 -0.315 0.000 2.881 75 T HA -0.027 4.324 4.350 0.000 0.000 0.270 75 T C 1.260 175.910 174.700 -0.083 0.000 1.068 75 T CA 0.764 62.713 62.100 -0.251 0.000 1.131 75 T CB -0.273 68.354 68.868 -0.402 0.000 0.871 75 T HN 0.422 nan 8.240 nan 0.000 0.479 76 A N 0.732 123.533 122.820 -0.031 0.000 2.687 76 A HA -0.073 4.247 4.320 0.000 0.000 0.299 76 A C 0.289 177.901 177.584 0.046 0.000 1.497 76 A CA 0.650 52.699 52.037 0.019 0.000 0.751 76 A CB -2.605 16.394 19.000 -0.000 0.000 1.048 76 A HN 0.702 nan 8.150 nan 0.000 0.464 77 L N -0.853 120.427 121.223 0.096 0.000 2.379 77 L HA 0.576 4.916 4.340 0.000 0.000 0.269 77 L C -1.666 175.254 176.870 0.083 0.000 1.084 77 L CA -2.086 52.812 54.840 0.098 0.000 0.802 77 L CB 0.377 42.528 42.059 0.154 0.000 1.175 77 L HN 0.179 nan 8.230 nan 0.000 0.448 78 P HA 0.221 nan 4.420 nan 0.000 0.278 78 P C -0.777 176.545 177.300 0.037 0.000 1.258 78 P CA -0.787 62.338 63.100 0.041 0.000 0.811 78 P CB 0.482 32.198 31.700 0.027 0.000 1.063 79 R N 0.439 120.956 120.500 0.029 0.000 4.886 79 R HA 0.147 4.487 4.340 0.000 0.000 0.181 79 R C -0.110 176.194 176.300 0.006 0.000 1.989 79 R CA -0.361 55.751 56.100 0.019 0.000 1.623 79 R CB -1.897 28.414 30.300 0.018 0.000 1.383 79 R HN 0.484 nan 8.270 nan 0.000 0.847 80 C N 0.234 119.536 119.300 0.004 0.000 1.080 80 C HA -0.122 4.338 4.460 0.000 0.000 0.499 80 C C 0.971 175.951 174.990 -0.016 0.000 1.360 80 C CA -0.255 58.758 59.018 -0.009 0.000 1.836 80 C CB -0.399 27.331 27.740 -0.016 0.000 3.287 80 C HN 0.716 nan 8.230 nan 0.000 0.549 81 E N 1.625 121.813 120.200 -0.020 0.000 2.452 81 E HA 0.049 4.399 4.350 0.000 0.000 0.197 81 E C 0.587 177.169 176.600 -0.031 0.000 1.022 81 E CA 0.176 56.563 56.400 -0.021 0.000 0.890 81 E CB 0.128 29.818 29.700 -0.017 0.000 0.918 81 E HN 0.811 nan 8.360 nan 0.000 0.496 82 N N 0.797 119.469 118.700 -0.045 0.000 2.443 82 N HA 0.108 4.848 4.740 0.000 0.000 0.293 82 N C 0.449 175.916 175.510 -0.072 0.000 1.159 82 N CA -0.438 52.574 53.050 -0.063 0.000 0.904 82 N CB 2.077 40.513 38.487 -0.085 0.000 1.214 82 N HN -0.082 nan 8.380 nan 0.000 0.513 83 L N 1.420 122.596 121.223 -0.079 0.000 2.109 83 L HA -0.031 4.309 4.340 0.000 0.000 0.207 83 L C 2.012 178.772 176.870 -0.183 0.000 1.086 83 L CA 1.307 56.080 54.840 -0.111 0.000 0.760 83 L CB -0.299 41.724 42.059 -0.060 0.000 0.910 83 L HN 0.503 nan 8.230 nan 0.000 0.437 84 V N -0.186 119.657 119.914 -0.118 0.000 2.295 84 V HA -0.317 3.803 4.120 0.000 0.000 0.246 84 V C 2.768 178.829 176.094 -0.054 0.000 1.049 84 V CA 2.189 64.453 62.300 -0.059 0.000 1.024 84 V CB -0.266 31.418 31.823 -0.232 0.000 0.648 84 V HN 0.611 nan 8.190 nan 0.000 0.447 85 K N -0.131 120.226 120.400 -0.072 0.000 2.097 85 K HA -0.150 4.170 4.320 0.000 0.000 0.206 85 K C 1.992 178.560 176.600 -0.053 0.000 1.049 85 K CA 2.429 58.688 56.287 -0.047 0.000 0.933 85 K CB -0.919 31.557 32.500 -0.040 0.000 0.717 85 K HN 0.514 nan 8.250 nan 0.000 0.442 86 T N 0.078 114.582 114.554 -0.084 0.000 2.720 86 T HA -0.185 4.165 4.350 0.000 0.000 0.268 86 T C 1.893 176.523 174.700 -0.117 0.000 1.037 86 T CA 1.743 63.787 62.100 -0.093 0.000 1.144 86 T CB -0.610 68.200 68.868 -0.097 0.000 0.864 86 T HN 0.556 nan 8.240 nan 0.000 0.444 87 S N 1.382 116.934 115.700 -0.247 0.000 2.370 87 S HA -0.170 4.300 4.470 0.000 0.000 0.226 87 S C 2.004 176.579 174.600 -0.042 0.000 1.033 87 S CA 1.088 59.127 58.200 -0.269 0.000 1.011 87 S CB -0.326 62.486 63.200 -0.647 0.000 0.852 87 S HN 0.348 nan 8.310 nan 0.000 0.457 88 E N 0.768 120.952 120.200 -0.027 0.000 2.046 88 E HA -0.024 4.326 4.350 0.000 0.000 0.190 88 E C 2.389 178.984 176.600 -0.009 0.000 0.982 88 E CA 1.231 57.630 56.400 -0.002 0.000 0.800 88 E CB -0.603 29.105 29.700 0.015 0.000 0.756 88 E HN 0.494 nan 8.360 nan 0.000 0.449 89 V N 1.537 121.446 119.914 -0.008 0.000 2.407 89 V HA -0.234 3.886 4.120 0.000 0.000 0.248 89 V C 2.539 178.640 176.094 0.012 0.000 1.055 89 V CA 1.272 63.587 62.300 0.025 0.000 1.049 89 V CB -0.460 31.379 31.823 0.028 0.000 0.662 89 V HN 0.141 nan 8.190 nan 0.000 0.455 90 L N -0.141 121.048 121.223 -0.057 0.000 2.044 90 L HA -0.120 4.220 4.340 0.000 0.000 0.205 90 L C 2.714 179.472 176.870 -0.186 0.000 1.075 90 L CA 2.151 56.918 54.840 -0.121 0.000 0.747 90 L CB -0.391 41.582 42.059 -0.144 0.000 0.903 90 L HN 0.382 nan 8.230 nan 0.000 0.435 91 S N -0.998 114.583 115.700 -0.198 0.000 2.357 91 S HA -0.141 4.329 4.470 0.000 0.000 0.221 91 S C 2.098 176.651 174.600 -0.077 0.000 1.031 91 S CA 0.971 59.025 58.200 -0.242 0.000 0.982 91 S CB -0.148 62.934 63.200 -0.197 0.000 0.853 91 S HN 0.302 nan 8.310 nan 0.000 0.458 92 K N 0.823 121.210 120.400 -0.021 0.000 2.031 92 K HA 0.082 4.402 4.320 0.000 0.000 0.205 92 K C 2.450 179.086 176.600 0.060 0.000 1.049 92 K CA 1.038 57.335 56.287 0.016 0.000 0.939 92 K CB -1.646 30.861 32.500 0.013 0.000 0.717 92 K HN 0.452 nan 8.250 nan 0.000 0.438 93 C N 0.903 120.262 119.300 0.099 0.000 2.476 93 C HA 0.077 4.537 4.460 0.000 0.000 0.278 93 C C 2.855 178.018 174.990 0.288 0.000 1.274 93 C CA 0.963 60.085 59.018 0.174 0.000 1.713 93 C CB -0.854 27.047 27.740 0.268 0.000 2.039 93 C HN 0.558 nan 8.230 nan 0.000 0.484 94 A N -0.830 122.215 122.820 0.375 0.000 1.872 94 A HA -0.026 4.294 4.320 0.000 0.000 0.214 94 A C 2.010 179.918 177.584 0.539 0.000 1.187 94 A CA 1.447 53.796 52.037 0.520 0.000 0.614 94 A CB -0.901 18.314 19.000 0.358 0.000 0.826 94 A HN 0.614 nan 8.150 nan 0.000 0.442 95 F N -0.389 119.627 119.950 0.109 0.000 2.128 95 F HA -0.130 4.397 4.527 0.000 0.000 0.295 95 F C 2.454 178.286 175.800 0.053 0.000 1.100 95 F CA 1.315 59.364 58.000 0.081 0.000 1.260 95 F CB 0.015 39.026 39.000 0.020 0.000 1.009 95 F HN 0.127 nan 8.300 nan 0.000 0.476 96 K N 1.374 121.901 120.400 0.211 0.000 2.032 96 K HA -0.150 4.170 4.320 0.000 0.000 0.209 96 K C 1.673 178.365 176.600 0.153 0.000 1.048 96 K CA 1.488 57.828 56.287 0.087 0.000 0.927 96 K CB -0.627 31.899 32.500 0.044 0.000 0.712 96 K HN 0.229 nan 8.250 nan 0.000 0.441 97 I N -0.672 119.932 120.570 0.057 0.000 2.315 97 I HA -0.221 3.949 4.170 0.000 0.000 0.248 97 I C 1.687 177.762 176.117 -0.071 0.000 1.117 97 I CA 1.272 62.519 61.300 -0.089 0.000 1.404 97 I CB -0.139 37.581 38.000 -0.467 0.000 1.071 97 I HN 0.111 nan 8.210 nan 0.000 0.419 98 F N -0.438 119.610 119.950 0.164 0.000 2.437 98 F HA 0.163 4.690 4.527 -0.000 0.000 0.288 98 F C 1.482 177.271 175.800 -0.018 0.000 1.085 98 F CA 0.267 58.298 58.000 0.052 0.000 1.430 98 F CB 0.369 39.375 39.000 0.010 0.000 1.120 98 F HN -0.167 nan 8.300 nan 0.000 0.556 99 L N 0.196 121.492 121.223 0.121 0.000 3.218 99 L HA 0.234 4.574 4.340 0.000 0.000 0.279 99 L C 0.062 176.932 176.870 0.000 0.000 1.287 99 L CA -0.299 54.530 54.840 -0.018 0.000 1.024 99 L CB -0.290 41.631 42.059 -0.230 0.000 1.409 99 L HN 0.109 nan 8.230 nan 0.000 0.580 100 N N 2.167 120.905 118.700 0.063 0.000 2.693 100 N HA -0.258 4.482 4.740 0.000 0.000 0.250 100 N C -0.484 174.887 175.510 -0.233 0.000 1.033 100 N CA 0.812 53.678 53.050 -0.306 0.000 0.747 100 N CB -0.652 37.564 38.487 -0.452 0.000 0.964 100 N HN 0.625 nan 8.380 nan 0.000 0.540 101 I N -1.406 119.119 120.570 -0.075 0.000 2.934 101 I HA 0.433 4.603 4.170 0.000 0.000 0.306 101 I C -0.595 175.574 176.117 0.087 0.000 1.110 101 I CA -0.685 60.606 61.300 -0.015 0.000 1.019 101 I CB 2.162 40.166 38.000 0.006 0.000 1.227 101 I HN -0.010 nan 8.210 nan 0.000 0.434 102 T N 6.397 120.987 114.554 0.060 0.000 3.226 102 T HA 0.359 4.709 4.350 0.000 0.000 0.378 102 T C -2.521 172.192 174.700 0.022 0.000 1.380 102 T CA -0.809 61.318 62.100 0.044 0.000 1.396 102 T CB 0.592 69.453 68.868 -0.012 0.000 1.044 102 T HN 0.440 nan 8.240 nan 0.000 0.586 103 P HA 0.201 nan 4.420 nan 0.000 0.271 103 P C -0.276 176.953 177.300 -0.119 0.000 1.233 103 P CA -0.311 62.762 63.100 -0.046 0.000 0.789 103 P CB 0.992 32.621 31.700 -0.117 0.000 0.951 104 N N 0.358 118.979 118.700 -0.132 0.000 2.514 104 N HA 0.498 5.238 4.740 0.000 0.000 0.299 104 N C -0.371 175.033 175.510 -0.176 0.000 1.292 104 N CA -0.324 52.650 53.050 -0.126 0.000 0.963 104 N CB 0.299 38.723 38.487 -0.105 0.000 1.124 104 N HN 0.293 nan 8.380 nan 0.000 0.580 105 I N 0.423 120.900 120.570 -0.154 0.000 2.586 105 I HA 0.257 4.427 4.170 0.000 0.000 0.281 105 I C -0.447 175.539 176.117 -0.219 0.000 1.145 105 I CA -0.172 61.002 61.300 -0.211 0.000 1.073 105 I CB 0.217 38.138 38.000 -0.132 0.000 1.238 105 I HN 0.787 nan 8.210 nan 0.000 0.461 106 T N 1.501 115.884 114.554 -0.286 0.000 2.618 106 T HA 0.503 4.854 4.350 0.000 0.000 0.293 106 T C -0.062 174.513 174.700 -0.207 0.000 1.093 106 T CA -0.476 61.517 62.100 -0.179 0.000 1.061 106 T CB 1.578 70.388 68.868 -0.096 0.000 1.498 106 T HN 0.274 nan 8.240 nan 0.000 0.494 107 N N -0.164 118.496 118.700 -0.067 0.000 2.740 107 N HA -0.115 4.625 4.740 0.000 0.000 0.248 107 N C -1.084 174.437 175.510 0.018 0.000 1.062 107 N CA 0.525 53.555 53.050 -0.032 0.000 0.704 107 N CB -1.393 37.032 38.487 -0.102 0.000 0.968 107 N HN 0.575 nan 8.380 nan 0.000 0.547 108 W N 1.339 122.653 121.300 0.023 0.000 2.190 108 W HA 0.335 4.995 4.660 0.000 0.000 0.330 108 W C 0.846 177.382 176.519 0.029 0.000 1.299 108 W CA -0.528 56.840 57.345 0.039 0.000 1.215 108 W CB 0.558 30.036 29.460 0.030 0.000 1.147 108 W HN 0.198 nan 8.180 nan 0.000 0.563 109 S N 3.795 119.760 115.700 0.442 0.000 2.568 109 S HA 0.292 4.762 4.470 0.000 0.000 0.302 109 S C -0.069 174.576 174.600 0.076 0.000 1.082 109 S CA -0.781 57.538 58.200 0.198 0.000 1.009 109 S CB 1.360 64.620 63.200 0.099 0.000 1.069 109 S HN 0.521 nan 8.310 nan 0.000 0.500 110 H N 2.171 121.286 119.070 0.076 0.000 3.214 110 H HA 0.018 4.574 4.556 0.000 0.000 0.291 110 H C 0.654 175.994 175.328 0.021 0.000 0.926 110 H CA 1.392 57.454 56.048 0.024 0.000 1.409 110 H CB -0.180 29.596 29.762 0.022 0.000 1.406 110 H HN 0.957 nan 8.280 nan 0.000 0.561 111 N N 2.117 120.806 118.700 -0.019 0.000 2.947 111 N HA -0.229 4.511 4.740 0.000 0.000 0.185 111 N C -0.512 174.949 175.510 -0.082 0.000 1.026 111 N CA 1.075 54.092 53.050 -0.055 0.000 1.028 111 N CB -1.050 37.384 38.487 -0.089 0.000 0.985 111 N HN 0.881 nan 8.380 nan 0.000 0.559 112 K N 0.128 120.469 120.400 -0.098 0.000 3.125 112 K HA -0.210 4.110 4.320 0.000 0.000 0.268 112 K C 0.118 176.783 176.600 0.107 0.000 1.078 112 K CA 0.931 57.176 56.287 -0.070 0.000 0.775 112 K CB -1.117 31.231 32.500 -0.253 0.000 1.253 112 K HN 0.332 nan 8.250 nan 0.000 0.486 113 D N 0.356 120.814 120.400 0.095 0.000 2.087 113 D HA -0.050 4.590 4.640 0.000 0.000 0.192 113 D C 0.715 177.136 176.300 0.202 0.000 0.993 113 D CA 1.575 55.630 54.000 0.092 0.000 0.828 113 D CB 0.322 41.137 40.800 0.025 0.000 0.968 113 D HN 0.437 nan 8.370 nan 0.000 0.448 114 T N -1.531 113.189 114.554 0.278 0.000 2.841 114 T HA 0.561 4.911 4.350 0.000 0.000 0.296 114 T C -0.830 174.050 174.700 0.301 0.000 1.166 114 T CA -0.834 61.450 62.100 0.307 0.000 1.007 114 T CB 1.968 70.957 68.868 0.202 0.000 1.253 114 T HN 0.107 nan 8.240 nan 0.000 0.511 115 F N -1.031 118.726 119.950 -0.322 0.000 2.596 115 F HA 0.810 5.337 4.527 0.000 0.000 0.311 115 F C -0.044 175.394 175.800 -0.602 0.000 1.116 115 F CA -1.068 56.443 58.000 -0.815 0.000 0.957 115 F CB 1.117 39.205 39.000 -1.521 0.000 1.250 115 F HN 0.477 nan 8.300 nan 0.000 0.444 116 S N 1.960 117.238 115.700 -0.702 0.000 2.562 116 S HA 0.512 4.982 4.470 0.000 0.000 0.256 116 S C -0.529 173.515 174.600 -0.927 0.000 1.248 116 S CA -0.563 57.180 58.200 -0.762 0.000 0.988 116 S CB 0.586 63.478 63.200 -0.513 0.000 1.035 116 S HN 0.725 nan 8.310 nan 0.000 0.548 117 L N 1.010 121.807 121.223 -0.709 0.000 2.367 117 L HA 0.367 4.707 4.340 0.000 0.000 0.263 117 L C -1.331 175.284 176.870 -0.425 0.000 1.473 117 L CA -0.123 54.345 54.840 -0.620 0.000 0.807 117 L CB 0.184 41.813 42.059 -0.717 0.000 0.968 117 L HN 0.518 nan 8.230 nan 0.000 0.520 118 I N 2.630 123.006 120.570 -0.324 0.000 2.741 118 I HA -0.044 4.126 4.170 0.000 0.000 0.288 118 I C -0.194 175.833 176.117 -0.151 0.000 1.192 118 I CA 0.604 61.770 61.300 -0.223 0.000 1.426 118 I CB 0.477 38.376 38.000 -0.167 0.000 1.367 118 I HN 0.369 nan 8.210 nan 0.000 0.563 119 L N 6.709 127.868 121.223 -0.108 0.000 2.301 119 L HA 0.308 4.648 4.340 0.000 0.000 0.278 119 L C 0.530 177.383 176.870 -0.028 0.000 1.022 119 L CA -0.431 54.395 54.840 -0.023 0.000 0.854 119 L CB 0.970 43.036 42.059 0.012 0.000 1.226 119 L HN 0.483 nan 8.230 nan 0.000 0.429 120 D N 1.016 121.401 120.400 -0.025 0.000 2.289 120 D HA -0.034 4.606 4.640 0.000 0.000 0.207 120 D C 0.423 176.715 176.300 -0.012 0.000 0.966 120 D CA 0.965 54.951 54.000 -0.023 0.000 0.868 120 D CB 0.726 41.509 40.800 -0.028 0.000 0.943 120 D HN 0.549 nan 8.370 nan 0.000 0.514 121 E N 0.759 120.955 120.200 -0.006 0.000 2.218 121 E HA 0.187 4.537 4.350 0.000 0.000 0.263 121 E C -1.199 175.402 176.600 0.002 0.000 0.879 121 E CA -0.614 55.785 56.400 -0.003 0.000 0.762 121 E CB 1.097 30.790 29.700 -0.012 0.000 1.166 121 E HN -0.215 nan 8.360 nan 0.000 0.415 122 N N 5.949 124.655 118.700 0.010 0.000 2.511 122 N HA 0.229 4.969 4.740 0.000 0.000 0.249 122 N C -1.868 173.659 175.510 0.028 0.000 0.971 122 N CA -2.206 50.849 53.050 0.009 0.000 0.938 122 N CB 1.523 40.022 38.487 0.021 0.000 1.131 122 N HN 0.314 nan 8.380 nan 0.000 0.505 123 P HA -0.153 nan 4.420 nan 0.000 0.215 123 P C 1.775 179.139 177.300 0.105 0.000 1.157 123 P CA 0.606 63.729 63.100 0.038 0.000 0.863 123 P CB 0.795 32.481 31.700 -0.024 0.000 0.787 124 L N -0.317 120.933 121.223 0.045 0.000 1.952 124 L HA -0.162 4.178 4.340 0.000 0.000 0.231 124 L C 0.923 177.934 176.870 0.234 0.000 1.088 124 L CA 2.638 57.542 54.840 0.107 0.000 0.802 124 L CB -0.697 41.362 42.059 -0.001 0.000 0.903 124 L HN 0.045 nan 8.230 nan 0.000 0.439 125 A N -1.177 121.696 122.820 0.088 0.000 3.158 125 A HA 0.294 4.614 4.320 0.000 0.000 0.302 125 A C -0.666 176.675 177.584 -0.405 0.000 1.162 125 A CA -0.469 51.426 52.037 -0.237 0.000 0.824 125 A CB 0.223 18.974 19.000 -0.414 0.000 1.322 125 A HN 0.437 nan 8.150 nan 0.000 0.510 126 D N 0.105 120.387 120.400 -0.197 0.000 2.395 126 D HA 0.161 4.801 4.640 0.000 0.000 0.213 126 D C 0.994 177.209 176.300 -0.141 0.000 1.110 126 D CA 0.491 54.402 54.000 -0.150 0.000 0.835 126 D CB 0.076 40.866 40.800 -0.018 0.000 0.965 126 D HN 0.635 nan 8.370 nan 0.000 0.505 127 F N -1.230 118.677 119.950 -0.070 0.000 2.746 127 F HA 0.287 4.814 4.527 0.000 0.000 0.297 127 F C 0.610 176.359 175.800 -0.085 0.000 1.113 127 F CA -0.484 57.481 58.000 -0.058 0.000 1.367 127 F CB -0.672 38.308 39.000 -0.034 0.000 1.111 127 F HN -0.356 nan 8.300 nan 0.000 0.590 128 V N 1.928 121.311 119.914 -0.886 0.000 3.096 128 V HA 0.102 4.222 4.120 0.000 0.000 0.306 128 V C 0.031 175.965 176.094 -0.266 0.000 1.088 128 V CA -0.160 61.795 62.300 -0.576 0.000 1.129 128 V CB 1.114 32.424 31.823 -0.855 0.000 1.014 128 V HN 0.369 nan 8.190 nan 0.000 0.486 129 E N 2.510 122.616 120.200 -0.157 0.000 2.873 129 E HA 0.350 4.700 4.350 0.000 0.000 0.232 129 E C -0.652 175.897 176.600 -0.086 0.000 1.123 129 E CA -0.399 55.945 56.400 -0.093 0.000 0.809 129 E CB 0.169 29.845 29.700 -0.039 0.000 1.366 129 E HN 0.572 nan 8.360 nan 0.000 0.400 130 L N 4.320 125.478 121.223 -0.108 0.000 2.742 130 L HA -0.016 4.324 4.340 0.000 0.000 0.297 130 L C -1.460 175.361 176.870 -0.081 0.000 1.238 130 L CA -0.420 54.361 54.840 -0.098 0.000 0.895 130 L CB -0.153 41.837 42.059 -0.115 0.000 1.166 130 L HN 0.508 nan 8.230 nan 0.000 0.494 131 P HA -0.055 nan 4.420 nan 0.000 0.268 131 P C 0.354 177.607 177.300 -0.079 0.000 1.205 131 P CA -0.563 62.506 63.100 -0.052 0.000 0.771 131 P CB 0.759 32.445 31.700 -0.024 0.000 0.858 132 M N 1.491 121.063 119.600 -0.046 0.000 2.703 132 M HA -0.112 4.368 4.480 0.000 0.000 0.253 132 M C 0.876 177.143 176.300 -0.055 0.000 1.060 132 M CA 1.182 56.453 55.300 -0.048 0.000 1.059 132 M CB -1.363 31.226 32.600 -0.019 0.000 1.399 132 M HN 0.309 nan 8.290 nan 0.000 0.526 133 D N -0.635 119.724 120.400 -0.070 0.000 2.296 133 D HA 0.104 4.744 4.640 0.000 0.000 0.248 133 D C 1.619 177.621 176.300 -0.497 0.000 1.162 133 D CA 1.251 55.234 54.000 -0.028 0.000 0.956 133 D CB -0.377 40.571 40.800 0.246 0.000 1.011 133 D HN 0.281 nan 8.370 nan 0.000 0.404 134 A N 1.070 123.100 122.820 -1.316 0.000 2.139 134 A HA -0.212 4.108 4.320 0.000 0.000 0.221 134 A C 2.052 179.154 177.584 -0.802 0.000 1.159 134 A CA 1.493 52.322 52.037 -2.014 0.000 0.662 134 A CB -0.779 17.345 19.000 -1.460 0.000 0.796 134 A HN 0.295 nan 8.150 nan 0.000 0.463 135 M N -0.622 118.702 119.600 -0.460 0.000 2.324 135 M HA -0.236 4.244 4.480 0.000 0.000 0.255 135 M C 1.452 177.617 176.300 -0.225 0.000 1.088 135 M CA 2.080 57.227 55.300 -0.255 0.000 1.048 135 M CB -0.281 32.224 32.600 -0.158 0.000 1.383 135 M HN 0.370 nan 8.290 nan 0.000 0.418 136 K N -2.326 117.917 120.400 -0.262 0.000 2.360 136 K HA 0.157 4.477 4.320 0.000 0.000 0.196 136 K C 1.699 178.156 176.600 -0.239 0.000 1.049 136 K CA 0.622 56.800 56.287 -0.182 0.000 1.049 136 K CB 0.383 32.827 32.500 -0.093 0.000 0.881 136 K HN 0.318 nan 8.250 nan 0.000 0.542 137 S N -0.093 115.407 115.700 -0.334 0.000 2.665 137 S HA 0.167 4.637 4.470 0.000 0.000 0.240 137 S C 0.179 174.486 174.600 -0.489 0.000 1.081 137 S CA -0.392 57.622 58.200 -0.309 0.000 0.887 137 S CB 0.228 63.472 63.200 0.074 0.000 0.805 137 S HN 0.101 nan 8.310 nan 0.000 0.486 138 L N 2.313 123.284 121.223 -0.420 0.000 2.439 138 L HA 0.327 4.667 4.340 0.000 0.000 0.269 138 L C -1.117 175.570 176.870 -0.305 0.000 1.179 138 L CA 0.225 54.888 54.840 -0.295 0.000 0.828 138 L CB 0.467 42.420 42.059 -0.176 0.000 1.106 138 L HN 0.380 nan 8.230 nan 0.000 0.467 139 W N 6.188 127.397 121.300 -0.153 0.000 2.317 139 W HA 0.148 4.808 4.660 -0.000 0.000 0.290 139 W C 0.595 176.950 176.519 -0.274 0.000 0.937 139 W CA -1.066 56.063 57.345 -0.359 0.000 1.790 139 W CB -0.084 28.975 29.460 -0.668 0.000 1.847 139 W HN 0.742 nan 8.180 nan 0.000 0.411 140 Y N 1.866 122.152 120.300 -0.024 0.000 2.136 140 Y HA -0.414 4.136 4.550 0.000 0.000 0.271 140 Y C 1.894 177.900 175.900 0.177 0.000 1.252 140 Y CA 2.802 60.919 58.100 0.029 0.000 1.117 140 Y CB -0.069 38.402 38.460 0.018 0.000 0.932 140 Y HN -0.010 nan 8.280 nan 0.000 0.512 141 S N 0.598 116.453 115.700 0.259 0.000 2.685 141 S HA 0.010 4.480 4.470 0.000 0.000 0.240 141 S C 1.185 175.888 174.600 0.173 0.000 0.967 141 S CA 0.019 58.387 58.200 0.280 0.000 1.009 141 S CB -0.296 63.118 63.200 0.356 0.000 0.776 141 S HN 0.476 nan 8.310 nan 0.000 0.467 142 N N 2.424 121.150 118.700 0.043 0.000 2.149 142 N HA -0.052 4.688 4.740 0.000 0.000 0.188 142 N C 1.479 177.081 175.510 0.153 0.000 1.019 142 N CA 0.871 53.963 53.050 0.070 0.000 0.857 142 N CB -0.248 38.315 38.487 0.125 0.000 0.997 142 N HN 0.514 nan 8.380 nan 0.000 0.426 143 I N 0.901 121.596 120.570 0.210 0.000 2.264 143 I HA -0.213 3.957 4.170 0.000 0.000 0.248 143 I C 2.106 178.294 176.117 0.120 0.000 1.111 143 I CA 0.880 62.299 61.300 0.199 0.000 1.382 143 I CB -0.037 38.124 38.000 0.269 0.000 1.060 143 I HN 0.116 nan 8.210 nan 0.000 0.418 144 L N 1.024 122.302 121.223 0.092 0.000 2.012 144 L HA -0.272 4.068 4.340 0.000 0.000 0.210 144 L C 2.810 179.711 176.870 0.050 0.000 1.073 144 L CA 2.593 57.457 54.840 0.039 0.000 0.748 144 L CB -1.343 40.742 42.059 0.044 0.000 0.891 144 L HN 0.596 nan 8.230 nan 0.000 0.431 145 C N 0.680 120.032 119.300 0.085 0.000 2.446 145 C HA -0.029 4.431 4.460 0.000 0.000 0.277 145 C C 2.891 177.775 174.990 -0.177 0.000 1.275 145 C CA 0.759 59.750 59.018 -0.045 0.000 1.727 145 C CB -1.585 26.209 27.740 0.091 0.000 2.010 145 C HN 0.660 nan 8.230 nan 0.000 0.486 146 G N 0.390 109.085 108.800 -0.175 0.000 2.408 146 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 146 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 146 G C 1.702 176.659 174.900 0.095 0.000 1.150 146 G CA 1.294 46.382 45.100 -0.019 0.000 0.776 146 G HN 0.494 nan 8.290 nan 0.000 0.542 147 V N 1.203 121.159 119.914 0.070 0.000 2.392 147 V HA -0.160 3.960 4.120 0.000 0.000 0.249 147 V C 2.888 178.993 176.094 0.019 0.000 1.059 147 V CA 1.350 63.684 62.300 0.056 0.000 1.051 147 V CB -0.486 31.355 31.823 0.030 0.000 0.658 147 V HN 0.356 nan 8.190 nan 0.000 0.455 148 L N -0.038 121.191 121.223 0.011 0.000 2.017 148 L HA -0.232 4.108 4.340 0.000 0.000 0.208 148 L C 2.599 179.450 176.870 -0.032 0.000 1.073 148 L CA 2.167 57.004 54.840 -0.005 0.000 0.745 148 L CB -0.705 41.337 42.059 -0.028 0.000 0.894 148 L HN 0.315 nan 8.230 nan 0.000 0.432 149 K N 0.582 120.968 120.400 -0.022 0.000 2.032 149 K HA -0.135 4.185 4.320 0.000 0.000 0.209 149 K C 1.997 178.484 176.600 -0.188 0.000 1.048 149 K CA 1.623 57.897 56.287 -0.023 0.000 0.927 149 K CB -0.508 32.074 32.500 0.136 0.000 0.712 149 K HN 0.237 nan 8.250 nan 0.000 0.441 150 G N -0.619 108.005 108.800 -0.293 0.000 2.408 150 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 150 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 150 G C 1.445 176.202 174.900 -0.238 0.000 1.150 150 G CA 0.890 45.658 45.100 -0.553 0.000 0.776 150 G HN 0.366 nan 8.290 nan 0.000 0.542 151 S N 0.683 116.315 115.700 -0.114 0.000 2.355 151 S HA -0.010 4.460 4.470 0.000 0.000 0.222 151 S C 2.296 176.854 174.600 -0.070 0.000 1.031 151 S CA 0.850 59.012 58.200 -0.064 0.000 0.993 151 S CB -0.277 62.897 63.200 -0.044 0.000 0.859 151 S HN 0.308 nan 8.310 nan 0.000 0.453 152 L N 1.350 122.531 121.223 -0.069 0.000 2.046 152 L HA -0.095 4.245 4.340 0.000 0.000 0.208 152 L C 2.702 179.546 176.870 -0.044 0.000 1.077 152 L CA 1.291 56.102 54.840 -0.047 0.000 0.747 152 L CB -0.558 41.489 42.059 -0.020 0.000 0.896 152 L HN 0.309 nan 8.230 nan 0.000 0.432 153 E N -0.195 119.961 120.200 -0.074 0.000 2.118 153 E HA -0.222 4.128 4.350 0.000 0.000 0.195 153 E C 2.238 178.819 176.600 -0.032 0.000 0.992 153 E CA 1.065 57.428 56.400 -0.062 0.000 0.804 153 E CB 0.028 29.645 29.700 -0.137 0.000 0.741 153 E HN 0.359 nan 8.360 nan 0.000 0.458 154 M N 0.007 119.584 119.600 -0.038 0.000 2.460 154 M HA -0.068 4.412 4.480 0.000 0.000 0.263 154 M C 1.184 177.493 176.300 0.015 0.000 1.071 154 M CA 0.829 56.133 55.300 0.006 0.000 1.096 154 M CB 0.327 32.938 32.600 0.018 0.000 1.408 154 M HN -0.089 nan 8.290 nan 0.000 0.463 155 V N 0.486 120.401 119.914 0.001 0.000 2.940 155 V HA 0.087 4.207 4.120 0.000 0.000 0.366 155 V C 0.497 176.594 176.094 0.005 0.000 1.353 155 V CA -0.033 62.271 62.300 0.007 0.000 1.232 155 V CB 0.148 31.971 31.823 -0.001 0.000 1.278 155 V HN 0.421 nan 8.190 nan 0.000 0.546 156 Q N -1.366 118.438 119.800 0.008 0.000 2.306 156 Q HA -0.247 4.093 4.340 0.000 0.000 0.149 156 Q C 0.465 176.471 176.000 0.010 0.000 0.719 156 Q CA 1.340 57.150 55.803 0.012 0.000 1.328 156 Q CB -1.368 27.378 28.738 0.014 0.000 1.281 156 Q HN 0.576 nan 8.270 nan 0.000 0.978 157 L N 2.935 124.161 121.223 0.004 0.000 2.433 157 L HA 0.194 4.534 4.340 0.000 0.000 0.275 157 L C 0.763 177.644 176.870 0.018 0.000 1.128 157 L CA 0.122 54.969 54.840 0.011 0.000 0.875 157 L CB 0.198 42.262 42.059 0.009 0.000 1.171 157 L HN -0.024 nan 8.230 nan 0.000 0.463 158 D N 4.362 124.779 120.400 0.029 0.000 2.500 158 D HA 0.235 4.875 4.640 0.000 0.000 0.219 158 D C -0.551 175.784 176.300 0.058 0.000 1.137 158 D CA -0.322 53.701 54.000 0.038 0.000 0.946 158 D CB 0.541 41.365 40.800 0.039 0.000 1.022 158 D HN 0.480 nan 8.370 nan 0.000 0.518 159 C N 1.631 120.972 119.300 0.069 0.000 2.423 159 C HA 0.544 5.004 4.460 0.000 0.000 0.378 159 C C 0.150 175.226 174.990 0.144 0.000 1.244 159 C CA -0.887 58.196 59.018 0.108 0.000 1.978 159 C CB 1.340 29.148 27.740 0.114 0.000 2.252 159 C HN 0.458 nan 8.230 nan 0.000 0.526 160 D N 1.010 121.531 120.400 0.202 0.000 2.446 160 D HA 0.463 5.103 4.640 0.000 0.000 0.251 160 D C -0.686 175.885 176.300 0.453 0.000 1.137 160 D CA 0.024 54.193 54.000 0.281 0.000 0.890 160 D CB 1.250 42.166 40.800 0.193 0.000 1.071 160 D HN 0.345 nan 8.370 nan 0.000 0.528 161 V N 3.338 123.438 119.914 0.311 0.000 2.432 161 V HA 0.704 4.824 4.120 0.000 0.000 0.275 161 V C -0.186 176.045 176.094 0.228 0.000 1.043 161 V CA -0.667 61.706 62.300 0.121 0.000 0.925 161 V CB 0.214 31.995 31.823 -0.070 0.000 0.985 161 V HN 0.566 nan 8.190 nan 0.000 0.466 162 W N 4.200 125.365 121.300 -0.224 0.000 3.298 162 W HA 0.736 5.396 4.660 0.000 0.000 0.302 162 W C -1.989 174.308 176.519 -0.371 0.000 1.255 162 W CA -1.297 55.922 57.345 -0.211 0.000 1.196 162 W CB 0.543 29.959 29.460 -0.074 0.000 1.364 162 W HN 0.330 nan 8.180 nan 0.000 0.566 163 F N 1.724 121.155 119.950 -0.864 0.000 2.378 163 F HA 0.532 5.059 4.527 0.000 0.000 0.319 163 F C 0.927 176.275 175.800 -0.753 0.000 1.155 163 F CA -0.421 56.928 58.000 -1.086 0.000 1.157 163 F CB 1.284 39.252 39.000 -1.720 0.000 1.252 163 F HN 0.297 nan 8.300 nan 0.000 0.550 164 V N -0.920 118.839 119.914 -0.259 0.000 3.283 164 V HA 0.161 4.281 4.120 0.000 0.000 0.265 164 V C -0.457 175.698 176.094 0.101 0.000 1.672 164 V CA 0.138 62.446 62.300 0.014 0.000 1.020 164 V CB 0.441 32.204 31.823 -0.099 0.000 0.854 164 V HN 0.671 nan 8.190 nan 0.000 0.408 165 S N 0.542 116.273 115.700 0.052 0.000 2.562 165 S HA 0.605 5.075 4.470 0.000 0.000 0.274 165 S C -2.564 172.145 174.600 0.183 0.000 1.160 165 S CA -0.323 57.941 58.200 0.107 0.000 0.933 165 S CB 1.953 65.151 63.200 -0.002 0.000 1.100 165 S HN 0.290 nan 8.310 nan 0.000 0.468 166 D N 3.924 124.470 120.400 0.243 0.000 2.763 166 D HA 0.319 4.959 4.640 0.000 0.000 0.235 166 D C 1.228 177.611 176.300 0.139 0.000 1.334 166 D CA -0.548 53.608 54.000 0.261 0.000 0.950 166 D CB 1.145 42.167 40.800 0.370 0.000 1.433 166 D HN 0.392 nan 8.370 nan 0.000 0.580 167 I N 3.429 124.049 120.570 0.082 0.000 2.113 167 I HA -0.355 3.815 4.170 0.000 0.000 0.242 167 I C 2.560 178.692 176.117 0.024 0.000 1.057 167 I CA 1.283 62.605 61.300 0.036 0.000 1.314 167 I CB -0.809 37.197 38.000 0.010 0.000 1.022 167 I HN 0.517 nan 8.210 nan 0.000 0.408 168 L N -0.033 121.197 121.223 0.013 0.000 2.123 168 L HA -0.260 4.080 4.340 0.000 0.000 0.217 168 L C 2.000 178.861 176.870 -0.015 0.000 1.081 168 L CA 1.542 56.366 54.840 -0.026 0.000 0.772 168 L CB -0.736 41.300 42.059 -0.038 0.000 0.890 168 L HN 0.338 nan 8.230 nan 0.000 0.437 169 R N 0.284 120.801 120.500 0.029 0.000 2.752 169 R HA 0.157 4.497 4.340 0.000 0.000 0.279 169 R C 1.102 177.412 176.300 0.016 0.000 1.212 169 R CA 0.557 56.664 56.100 0.012 0.000 1.169 169 R CB -0.011 30.315 30.300 0.043 0.000 1.286 169 R HN 0.436 nan 8.270 nan 0.000 0.564 170 G N 1.474 110.279 108.800 0.008 0.000 2.203 170 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 170 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 170 G C -0.058 174.855 174.900 0.022 0.000 1.012 170 G CA 0.342 45.447 45.100 0.007 0.000 0.749 170 G HN 0.356 nan 8.290 nan 0.000 0.512 171 D N -0.531 119.892 120.400 0.039 0.000 2.377 171 D HA 0.370 5.010 4.640 0.000 0.000 0.245 171 D C 1.442 177.758 176.300 0.027 0.000 1.196 171 D CA 0.386 54.413 54.000 0.046 0.000 0.962 171 D CB 1.100 41.944 40.800 0.074 0.000 1.127 171 D HN 0.058 nan 8.370 nan 0.000 0.471 172 S N -0.593 115.119 115.700 0.020 0.000 2.489 172 S HA -0.043 4.427 4.470 0.000 0.000 0.228 172 S C 0.497 175.097 174.600 -0.000 0.000 0.995 172 S CA 1.109 59.314 58.200 0.008 0.000 0.934 172 S CB 0.213 63.416 63.200 0.005 0.000 0.771 172 S HN 0.405 nan 8.310 nan 0.000 0.522 173 Q N -1.249 118.551 119.800 0.001 0.000 2.834 173 Q HA 0.341 4.681 4.340 0.000 0.000 0.381 173 Q C -1.299 174.697 176.000 -0.007 0.000 0.691 173 Q CA -0.697 55.097 55.803 -0.014 0.000 0.899 173 Q CB 1.249 29.964 28.738 -0.039 0.000 1.163 173 Q HN 0.180 nan 8.270 nan 0.000 0.475 174 T N 0.017 114.545 114.554 -0.042 0.000 3.143 174 T HA 0.400 4.750 4.350 0.000 0.000 0.312 174 T C -1.941 172.654 174.700 -0.175 0.000 0.986 174 T CA -0.450 61.616 62.100 -0.056 0.000 1.024 174 T CB 1.122 69.974 68.868 -0.026 0.000 1.030 174 T HN 0.562 nan 8.240 nan 0.000 0.448 175 E N 6.291 126.322 120.200 -0.281 0.000 2.361 175 E HA 0.330 4.680 4.350 0.000 0.000 0.270 175 E C -1.090 175.091 176.600 -0.697 0.000 0.911 175 E CA -0.851 55.292 56.400 -0.428 0.000 0.818 175 E CB 0.786 30.289 29.700 -0.328 0.000 1.332 175 E HN 0.519 nan 8.360 nan 0.000 0.402 176 I N 3.920 123.995 120.570 -0.824 0.000 2.301 176 I HA 0.271 4.442 4.170 0.000 0.000 0.292 176 I C 0.471 176.016 176.117 -0.954 0.000 1.046 176 I CA -0.452 60.233 61.300 -1.026 0.000 1.282 176 I CB 0.430 37.887 38.000 -0.906 0.000 1.409 176 I HN 0.439 nan 8.210 nan 0.000 0.484 177 K N 4.596 124.309 120.400 -1.145 0.000 2.249 177 K HA 0.472 4.792 4.320 0.000 0.000 0.280 177 K C -0.567 175.510 176.600 -0.870 0.000 1.033 177 K CA -0.312 55.276 56.287 -1.166 0.000 0.946 177 K CB 1.446 32.898 32.500 -1.747 0.000 1.005 177 K HN 0.334 nan 8.250 nan 0.000 0.469 178 V N 4.764 124.298 119.914 -0.634 0.000 2.315 178 V HA 0.128 4.248 4.120 0.000 0.000 0.265 178 V C -0.154 176.026 176.094 0.142 0.000 1.019 178 V CA -0.799 61.369 62.300 -0.220 0.000 0.824 178 V CB 0.699 32.365 31.823 -0.263 0.000 1.072 178 V HN 0.659 nan 8.190 nan 0.000 0.448 179 K N 3.476 124.029 120.400 0.256 0.000 2.237 179 K HA 0.505 4.825 4.320 0.000 0.000 0.270 179 K C -0.737 175.989 176.600 0.210 0.000 1.015 179 K CA -0.443 56.013 56.287 0.282 0.000 0.949 179 K CB 1.250 33.955 32.500 0.343 0.000 0.976 179 K HN 0.518 nan 8.250 nan 0.000 0.472 180 L N 4.268 125.592 121.223 0.167 0.000 2.309 180 L HA 0.234 4.574 4.340 0.000 0.000 0.282 180 L C 0.224 177.145 176.870 0.085 0.000 1.036 180 L CA -0.162 54.746 54.840 0.113 0.000 0.806 180 L CB 1.256 43.367 42.059 0.087 0.000 1.220 180 L HN 0.893 nan 8.230 nan 0.000 0.429 181 N N 2.866 121.607 118.700 0.069 0.000 2.607 181 N HA 0.184 4.924 4.740 0.000 0.000 0.207 181 N C -0.656 174.877 175.510 0.038 0.000 1.040 181 N CA -0.242 52.839 53.050 0.052 0.000 0.947 181 N CB 0.502 39.019 38.487 0.050 0.000 1.293 181 N HN 0.524 nan 8.380 nan 0.000 0.446 182 R N 0.020 120.541 120.500 0.036 0.000 2.728 182 R HA 0.452 4.792 4.340 0.000 0.000 0.274 182 R C -1.897 174.417 176.300 0.025 0.000 1.030 182 R CA -0.689 55.427 56.100 0.027 0.000 0.876 182 R CB 0.927 31.242 30.300 0.025 0.000 1.259 182 R HN -0.124 nan 8.270 nan 0.000 0.468 183 I N 2.329 122.910 120.570 0.019 0.000 2.362 183 I HA 0.308 4.478 4.170 0.000 0.000 0.289 183 I C 0.012 176.140 176.117 0.017 0.000 0.994 183 I CA -1.039 60.270 61.300 0.016 0.000 1.158 183 I CB 1.610 39.616 38.000 0.010 0.000 1.315 183 I HN 0.309 nan 8.210 nan 0.000 0.451 184 L N 5.964 127.199 121.223 0.019 0.000 2.418 184 L HA 0.369 4.709 4.340 0.000 0.000 0.265 184 L C 0.366 177.247 176.870 0.019 0.000 1.143 184 L CA -0.320 54.532 54.840 0.021 0.000 0.809 184 L CB 0.681 42.755 42.059 0.026 0.000 1.124 184 L HN 0.600 nan 8.230 nan 0.000 0.456 185 K N 1.166 121.577 120.400 0.019 0.000 2.240 185 K HA 0.366 4.686 4.320 0.000 0.000 0.237 185 K C -1.467 175.144 176.600 0.019 0.000 1.027 185 K CA -0.649 55.648 56.287 0.017 0.000 0.937 185 K CB 1.226 33.734 32.500 0.015 0.000 1.171 185 K HN 0.753 nan 8.250 nan 0.000 0.479 186 D N 0.995 121.405 120.400 0.018 0.000 2.861 186 D HA 0.258 4.898 4.640 0.000 0.000 0.216 186 D C -1.063 175.247 176.300 0.017 0.000 1.323 186 D CA -0.517 53.495 54.000 0.019 0.000 0.917 186 D CB 1.655 42.468 40.800 0.021 0.000 1.582 186 D HN 0.571 nan 8.370 nan 0.000 0.576 187 E N 0.800 121.010 120.200 0.016 0.000 2.442 187 E HA 0.744 5.094 4.350 0.000 0.000 0.271 187 E C -1.495 175.113 176.600 0.014 0.000 1.002 187 E CA -0.935 55.473 56.400 0.014 0.000 0.864 187 E CB 2.584 32.292 29.700 0.013 0.000 1.573 187 E HN 0.479 nan 8.360 nan 0.000 0.456 188 I N 2.180 122.758 120.570 0.012 0.000 2.540 188 I HA 0.418 4.588 4.170 0.000 0.000 0.280 188 I C -2.596 173.527 176.117 0.011 0.000 1.083 188 I CA -1.755 59.552 61.300 0.012 0.000 1.080 188 I CB 1.527 39.534 38.000 0.012 0.000 1.205 188 I HN 0.376 nan 8.210 nan 0.000 0.459 189 P HA 0.430 nan 4.420 nan 0.000 0.292 189 P C 0.031 177.336 177.300 0.009 0.000 1.326 189 P CA -0.444 62.661 63.100 0.009 0.000 0.787 189 P CB 1.246 32.951 31.700 0.009 0.000 0.903 190 I N 0.939 121.514 120.570 0.008 0.000 4.033 190 I HA 0.140 4.310 4.170 0.000 0.000 0.296 190 I C 1.580 177.700 176.117 0.006 0.000 1.210 190 I CA 0.717 62.021 61.300 0.007 0.000 1.341 190 I CB -0.947 37.057 38.000 0.007 0.000 1.369 190 I HN 0.421 nan 8.210 nan 0.000 0.453 191 G N 1.024 109.828 108.800 0.006 0.000 2.832 191 G HA2 -0.028 3.932 3.960 0.000 0.000 0.187 191 G HA3 -0.028 3.932 3.960 0.000 0.000 0.187 191 G C -0.270 174.633 174.900 0.005 0.000 1.817 191 G CA 0.059 45.163 45.100 0.006 0.000 0.896 191 G HN 0.242 nan 8.290 nan 0.000 0.453 192 E N 1.780 121.983 120.200 0.005 0.000 1.936 192 E HA 0.305 4.655 4.350 0.000 0.000 0.267 192 E C -0.729 175.874 176.600 0.005 0.000 1.076 192 E CA -0.177 56.226 56.400 0.005 0.000 0.870 192 E CB 0.820 30.523 29.700 0.004 0.000 1.093 192 E HN 0.305 nan 8.360 nan 0.000 0.411 193 D N 0.000 120.403 120.400 0.005 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 54.003 54.000 0.006 0.000 0.868 193 D CB 0.000 40.804 40.800 0.006 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683