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 3br3_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKDKILGVAK ELFIKNGYNA TTTGEIVKLS ESSKGNLYYH FKTKENLFLE DATA SEQUENCE ILNIEESKWQ EQWKSEQIKA KTNREKFYLY NELSLTTQYY YPLQNAIIEF DATA SEQUENCE YTEYYKTNSI NEKMNKLENK YIDAYHVIFK EGNLNGEWSI NDVNAVSKIA DATA SEQUENCE ANAVNGIVTF THEQNINERI KLMNKFSQIF LNGLS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.851 54.840 0.018 0.000 0.813 3 L CB 0.000 42.080 42.059 0.035 0.000 0.961 4 K N 0.383 120.710 120.400 -0.122 0.000 2.147 4 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 4 K C 1.630 178.248 176.600 0.030 0.000 1.049 4 K CA 2.269 58.426 56.287 -0.216 0.000 0.936 4 K CB -1.283 30.998 32.500 -0.365 0.000 0.722 4 K HN 0.861 nan 8.250 nan 0.000 0.446 5 D N 0.025 120.436 120.400 0.018 0.000 2.183 5 D HA -0.052 4.587 4.640 -0.002 0.000 0.203 5 D C 2.468 178.781 176.300 0.021 0.000 0.969 5 D CA 1.901 55.920 54.000 0.032 0.000 0.842 5 D CB -0.145 40.669 40.800 0.024 0.000 0.957 5 D HN 0.588 nan 8.370 nan 0.000 0.484 6 K N 1.144 121.554 120.400 0.018 0.000 2.148 6 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 6 K C 2.143 178.745 176.600 0.004 0.000 1.050 6 K CA 0.668 56.961 56.287 0.011 0.000 0.942 6 K CB -0.958 31.550 32.500 0.015 0.000 0.724 6 K HN 0.195 nan 8.250 nan 0.000 0.446 7 I N 0.287 120.871 120.570 0.023 0.000 2.286 7 I HA -0.183 3.985 4.170 -0.002 0.000 0.245 7 I C 2.488 178.562 176.117 -0.073 0.000 1.104 7 I CA 1.004 62.310 61.300 0.010 0.000 1.397 7 I CB -0.190 37.883 38.000 0.121 0.000 1.072 7 I HN 0.195 nan 8.210 nan 0.000 0.417 8 L N 0.512 121.692 121.223 -0.071 0.000 2.046 8 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 8 L C 2.708 179.546 176.870 -0.052 0.000 1.077 8 L CA 1.576 56.355 54.840 -0.102 0.000 0.747 8 L CB -1.147 40.879 42.059 -0.055 0.000 0.896 8 L HN 0.297 nan 8.230 nan 0.000 0.432 9 G N -0.341 108.442 108.800 -0.029 0.000 2.459 9 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 9 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 9 G C 1.579 176.454 174.900 -0.040 0.000 1.183 9 G CA 1.016 46.104 45.100 -0.020 0.000 0.776 9 G HN 0.181 nan 8.290 nan 0.000 0.552 10 V N 1.555 121.434 119.914 -0.059 0.000 2.358 10 V HA -0.084 4.035 4.120 -0.002 0.000 0.246 10 V C 3.328 179.323 176.094 -0.165 0.000 1.047 10 V CA 1.907 64.153 62.300 -0.089 0.000 1.035 10 V CB -0.789 30.986 31.823 -0.080 0.000 0.658 10 V HN 0.490 nan 8.190 nan 0.000 0.452 11 A N -0.135 122.561 122.820 -0.207 0.000 1.908 11 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 11 A C 2.337 179.702 177.584 -0.366 0.000 1.181 11 A CA 2.312 54.091 52.037 -0.430 0.000 0.627 11 A CB -0.522 18.313 19.000 -0.275 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.445 12 K N -0.508 119.876 120.400 -0.027 0.000 2.009 12 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 12 K C 1.938 178.566 176.600 0.046 0.000 1.049 12 K CA 1.713 58.071 56.287 0.118 0.000 0.929 12 K CB -0.173 32.365 32.500 0.063 0.000 0.714 12 K HN 0.453 nan 8.250 nan 0.000 0.440 13 E N 0.844 121.024 120.200 -0.034 0.000 2.051 13 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 13 E C 2.208 178.775 176.600 -0.055 0.000 0.991 13 E CA 1.083 57.462 56.400 -0.034 0.000 0.799 13 E CB -0.239 29.435 29.700 -0.043 0.000 0.748 13 E HN 0.388 nan 8.360 nan 0.000 0.449 14 L N -0.211 120.921 121.223 -0.151 0.000 2.017 14 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 14 L C 2.575 179.391 176.870 -0.090 0.000 1.073 14 L CA 1.196 55.927 54.840 -0.182 0.000 0.745 14 L CB -0.541 41.326 42.059 -0.321 0.000 0.894 14 L HN 0.082 nan 8.230 nan 0.000 0.432 15 F N -0.153 119.817 119.950 0.033 0.000 2.161 15 F HA -0.254 4.272 4.527 -0.002 0.000 0.300 15 F C 2.403 178.229 175.800 0.043 0.000 1.089 15 F CA 0.845 58.888 58.000 0.072 0.000 1.282 15 F CB -0.246 38.871 39.000 0.196 0.000 1.010 15 F HN 0.008 nan 8.300 nan 0.000 0.485 16 I N -0.155 120.520 120.570 0.175 0.000 2.233 16 I HA -0.247 3.921 4.170 -0.002 0.000 0.243 16 I C 2.431 178.572 176.117 0.041 0.000 1.093 16 I CA 1.115 62.457 61.300 0.070 0.000 1.380 16 I CB -0.291 37.719 38.000 0.018 0.000 1.067 16 I HN -0.010 nan 8.210 nan 0.000 0.413 17 K N 1.327 121.743 120.400 0.026 0.000 2.001 17 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 17 K C 1.462 178.074 176.600 0.019 0.000 1.048 17 K CA 1.777 58.069 56.287 0.010 0.000 0.932 17 K CB -0.009 32.486 32.500 -0.009 0.000 0.715 17 K HN 0.187 nan 8.250 nan 0.000 0.437 18 N N -0.621 118.098 118.700 0.031 0.000 2.171 18 N HA 0.194 4.932 4.740 -0.002 0.000 0.212 18 N C -0.184 175.367 175.510 0.068 0.000 1.184 18 N CA 0.762 53.832 53.050 0.032 0.000 0.888 18 N CB 1.327 39.819 38.487 0.008 0.000 1.038 18 N HN 0.370 nan 8.380 nan 0.000 0.517 19 G N 0.923 109.796 108.800 0.123 0.000 2.710 19 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.668 19 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.668 19 G C 0.074 175.140 174.900 0.277 0.000 1.320 19 G CA -0.079 45.120 45.100 0.164 0.000 0.860 19 G HN 0.178 nan 8.290 nan 0.000 0.538 20 Y N 0.781 121.123 120.300 0.071 0.000 2.206 20 Y HA 0.047 4.596 4.550 -0.002 0.000 0.292 20 Y C 2.714 178.669 175.900 0.092 0.000 1.123 20 Y CA 2.444 60.535 58.100 -0.016 0.000 1.142 20 Y CB -0.243 37.959 38.460 -0.430 0.000 1.006 20 Y HN 0.603 nan 8.280 nan 0.000 0.518 21 N N -0.068 118.668 118.700 0.060 0.000 2.142 21 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 21 N C 1.855 177.338 175.510 -0.045 0.000 1.023 21 N CA 1.276 54.320 53.050 -0.009 0.000 0.852 21 N CB -0.306 38.221 38.487 0.068 0.000 0.998 21 N HN 0.433 nan 8.380 nan 0.000 0.424 22 A N 0.050 122.868 122.820 -0.004 0.000 2.066 22 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 22 A C 0.918 178.485 177.584 -0.027 0.000 1.157 22 A CA 0.701 52.733 52.037 -0.010 0.000 0.670 22 A CB -0.318 18.686 19.000 0.005 0.000 0.804 22 A HN 0.134 nan 8.150 nan 0.000 0.453 23 T N 1.930 116.469 114.554 -0.024 0.000 2.834 23 T HA 0.388 4.736 4.350 -0.002 0.000 0.298 23 T C 0.537 175.186 174.700 -0.085 0.000 0.966 23 T CA 0.609 62.671 62.100 -0.064 0.000 1.141 23 T CB 0.566 69.388 68.868 -0.077 0.000 0.905 23 T HN 0.569 nan 8.240 nan 0.000 0.535 24 T N -0.454 114.052 114.554 -0.079 0.000 2.936 24 T HA 0.379 4.727 4.350 -0.002 0.000 0.282 24 T C 1.750 176.421 174.700 -0.047 0.000 1.003 24 T CA -0.311 61.758 62.100 -0.053 0.000 1.005 24 T CB 1.232 70.081 68.868 -0.032 0.000 1.097 24 T HN 0.514 nan 8.240 nan 0.000 0.532 25 T N -1.896 112.654 114.554 -0.007 0.000 2.904 25 T HA 0.125 4.474 4.350 -0.002 0.000 0.267 25 T C 2.271 176.977 174.700 0.011 0.000 1.059 25 T CA 1.032 63.144 62.100 0.019 0.000 1.137 25 T CB -1.141 67.767 68.868 0.066 0.000 0.879 25 T HN 0.817 nan 8.240 nan 0.000 0.467 26 G N 1.446 110.248 108.800 0.004 0.000 2.418 26 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 26 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.217 26 G C 1.494 176.385 174.900 -0.014 0.000 1.158 26 G CA 0.749 45.849 45.100 0.001 0.000 0.771 26 G HN 0.606 nan 8.290 nan 0.000 0.545 27 E N 0.087 120.267 120.200 -0.033 0.000 2.038 27 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 27 E C 2.524 179.087 176.600 -0.061 0.000 1.000 27 E CA 0.916 57.285 56.400 -0.051 0.000 0.803 27 E CB -0.219 29.437 29.700 -0.073 0.000 0.750 27 E HN 0.468 nan 8.360 nan 0.000 0.448 28 I N 0.734 121.255 120.570 -0.081 0.000 2.194 28 I HA -0.296 3.873 4.170 -0.002 0.000 0.246 28 I C 2.421 178.519 176.117 -0.031 0.000 1.093 28 I CA 0.848 62.094 61.300 -0.088 0.000 1.355 28 I CB -0.278 37.660 38.000 -0.104 0.000 1.046 28 I HN 0.015 nan 8.210 nan 0.000 0.413 29 V N 0.891 120.804 119.914 -0.001 0.000 2.233 29 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 29 V C 2.549 178.652 176.094 0.014 0.000 1.050 29 V CA 2.226 64.541 62.300 0.025 0.000 1.010 29 V CB -0.576 31.270 31.823 0.037 0.000 0.637 29 V HN 0.356 nan 8.190 nan 0.000 0.444 30 K N 0.107 120.508 120.400 0.001 0.000 2.057 30 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 30 K C 1.855 178.452 176.600 -0.005 0.000 1.049 30 K CA 1.657 57.944 56.287 -0.001 0.000 0.931 30 K CB -0.500 31.996 32.500 -0.006 0.000 0.714 30 K HN 0.421 nan 8.250 nan 0.000 0.440 31 L N 0.115 121.329 121.223 -0.016 0.000 2.291 31 L HA -0.040 4.299 4.340 -0.002 0.000 0.214 31 L C 1.586 178.448 176.870 -0.014 0.000 1.120 31 L CA 0.852 55.680 54.840 -0.021 0.000 0.799 31 L CB -0.080 41.956 42.059 -0.037 0.000 0.925 31 L HN 0.077 nan 8.230 nan 0.000 0.446 32 S N -1.024 114.673 115.700 -0.006 0.000 2.575 32 S HA 0.007 4.476 4.470 -0.002 0.000 0.215 32 S C 0.452 175.063 174.600 0.018 0.000 0.966 32 S CA -0.060 58.144 58.200 0.006 0.000 0.911 32 S CB 0.076 63.285 63.200 0.016 0.000 0.780 32 S HN 0.351 nan 8.310 nan 0.000 0.514 33 E N 0.704 120.914 120.200 0.016 0.000 2.791 33 E HA -0.160 4.189 4.350 -0.002 0.000 0.271 33 E C 0.091 176.710 176.600 0.031 0.000 1.044 33 E CA 0.775 57.187 56.400 0.020 0.000 0.814 33 E CB -1.993 27.717 29.700 0.017 0.000 1.400 33 E HN 0.475 nan 8.360 nan 0.000 0.423 34 S N -0.621 115.103 115.700 0.041 0.000 2.786 34 S HA 0.727 5.196 4.470 -0.002 0.000 0.302 34 S C -0.166 174.469 174.600 0.060 0.000 1.080 34 S CA 0.316 58.553 58.200 0.062 0.000 0.925 34 S CB 1.822 65.075 63.200 0.088 0.000 1.325 34 S HN 0.364 nan 8.310 nan 0.000 0.576 35 S N -0.393 115.355 115.700 0.081 0.000 2.661 35 S HA 0.523 4.992 4.470 -0.002 0.000 0.285 35 S C 0.124 174.786 174.600 0.104 0.000 1.138 35 S CA -0.812 57.433 58.200 0.074 0.000 0.855 35 S CB 1.376 64.611 63.200 0.059 0.000 1.136 35 S HN 0.678 nan 8.310 nan 0.000 0.484 36 K N 0.386 120.839 120.400 0.088 0.000 2.209 36 K HA -0.001 4.318 4.320 -0.002 0.000 0.204 36 K C 2.090 178.779 176.600 0.150 0.000 1.048 36 K CA 1.358 57.711 56.287 0.110 0.000 0.940 36 K CB -0.760 31.780 32.500 0.066 0.000 0.729 36 K HN 0.766 nan 8.250 nan 0.000 0.451 37 G N 1.753 110.624 108.800 0.118 0.000 2.433 37 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.216 37 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.216 37 G C 1.337 176.372 174.900 0.224 0.000 1.186 37 G CA 0.718 45.903 45.100 0.143 0.000 0.779 37 G HN 0.293 nan 8.290 nan 0.000 0.543 38 N N 0.531 119.348 118.700 0.195 0.000 2.120 38 N HA -0.070 4.668 4.740 -0.002 0.000 0.188 38 N C 2.343 178.077 175.510 0.374 0.000 1.024 38 N CA 1.278 54.486 53.050 0.264 0.000 0.852 38 N CB -0.159 38.467 38.487 0.231 0.000 1.003 38 N HN 0.374 nan 8.380 nan 0.000 0.424 39 L N 0.234 121.662 121.223 0.341 0.000 1.990 39 L HA -0.254 4.085 4.340 -0.002 0.000 0.213 39 L C 2.495 179.604 176.870 0.399 0.000 1.072 39 L CA 1.737 56.823 54.840 0.411 0.000 0.755 39 L CB -0.740 41.514 42.059 0.324 0.000 0.889 39 L HN 0.227 nan 8.230 nan 0.000 0.432 40 Y N -0.908 119.522 120.300 0.217 0.000 2.114 40 Y HA -0.421 4.128 4.550 -0.002 0.000 0.282 40 Y C 2.501 178.484 175.900 0.139 0.000 1.165 40 Y CA 2.298 60.499 58.100 0.169 0.000 1.148 40 Y CB -0.566 37.972 38.460 0.130 0.000 0.972 40 Y HN 0.417 nan 8.280 nan 0.000 0.504 41 Y N -0.041 120.277 120.300 0.030 0.000 2.128 41 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 41 Y C 2.274 177.993 175.900 -0.301 0.000 1.154 41 Y CA 2.450 60.453 58.100 -0.161 0.000 1.149 41 Y CB -0.903 37.476 38.460 -0.135 0.000 0.976 41 Y HN 0.295 nan 8.280 nan 0.000 0.505 42 H N -2.115 116.706 119.070 -0.415 0.000 2.372 42 H HA 0.053 4.608 4.556 -0.002 0.000 0.301 42 H C 0.739 175.535 175.328 -0.886 0.000 1.065 42 H CA 2.124 57.642 56.048 -0.884 0.000 1.364 42 H CB -0.067 28.985 29.762 -1.183 0.000 1.406 42 H HN 0.365 nan 8.280 nan 0.000 0.521 43 F N -1.408 118.562 119.950 0.033 0.000 2.781 43 F HA 0.274 4.800 4.527 -0.002 0.000 0.322 43 F C 1.499 177.285 175.800 -0.024 0.000 1.108 43 F CA 0.370 58.380 58.000 0.016 0.000 1.179 43 F CB 0.397 39.444 39.000 0.079 0.000 1.072 43 F HN 0.075 nan 8.300 nan 0.000 0.545 44 K N 0.291 120.675 120.400 -0.026 0.000 11.238 44 K HA -0.353 3.966 4.320 -0.002 0.000 0.527 44 K C 0.918 177.595 176.600 0.129 0.000 0.396 44 K CA 2.209 58.409 56.287 -0.145 0.000 1.912 44 K CB -2.641 29.790 32.500 -0.115 0.000 0.792 44 K HN 0.521 nan 8.250 nan 0.000 1.257 45 T N -2.623 112.034 114.554 0.171 0.000 2.938 45 T HA 0.620 4.969 4.350 -0.002 0.000 0.285 45 T C 1.027 175.861 174.700 0.222 0.000 1.028 45 T CA 0.431 62.654 62.100 0.205 0.000 1.005 45 T CB 2.050 71.011 68.868 0.155 0.000 1.157 45 T HN 0.739 nan 8.240 nan 0.000 0.550 46 K N 0.027 120.559 120.400 0.220 0.000 2.097 46 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 46 K C 1.773 178.563 176.600 0.315 0.000 1.050 46 K CA 1.486 57.922 56.287 0.248 0.000 0.938 46 K CB -0.159 32.463 32.500 0.202 0.000 0.718 46 K HN 0.641 nan 8.250 nan 0.000 0.442 47 E N 0.564 120.931 120.200 0.278 0.000 2.077 47 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 47 E C 1.645 178.368 176.600 0.205 0.000 0.989 47 E CA 1.407 57.976 56.400 0.281 0.000 0.800 47 E CB -0.246 29.414 29.700 -0.066 0.000 0.746 47 E HN 0.365 nan 8.360 nan 0.000 0.452 48 N N 0.092 118.887 118.700 0.159 0.000 2.270 48 N HA -0.071 4.668 4.740 -0.002 0.000 0.181 48 N C 1.617 177.197 175.510 0.117 0.000 1.016 48 N CA 0.507 53.637 53.050 0.134 0.000 0.870 48 N CB -0.084 38.485 38.487 0.137 0.000 0.979 48 N HN 0.148 nan 8.380 nan 0.000 0.431 49 L N -0.787 120.504 121.223 0.113 0.000 2.012 49 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 49 L C 1.911 178.747 176.870 -0.057 0.000 1.073 49 L CA 1.360 56.140 54.840 -0.101 0.000 0.748 49 L CB -0.406 41.567 42.059 -0.143 0.000 0.891 49 L HN 0.237 nan 8.230 nan 0.000 0.431 50 F N -0.030 119.827 119.950 -0.155 0.000 2.216 50 F HA -0.240 4.286 4.527 -0.002 0.000 0.300 50 F C 2.113 177.658 175.800 -0.426 0.000 1.085 50 F CA 1.311 59.080 58.000 -0.386 0.000 1.326 50 F CB 0.075 38.604 39.000 -0.784 0.000 1.027 50 F HN 0.003 nan 8.300 nan 0.000 0.497 51 L N -0.261 120.796 121.223 -0.276 0.000 2.093 51 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 51 L C 2.429 179.202 176.870 -0.161 0.000 1.085 51 L CA 0.967 55.676 54.840 -0.217 0.000 0.755 51 L CB -0.657 41.386 42.059 -0.026 0.000 0.904 51 L HN 0.071 nan 8.230 nan 0.000 0.435 52 E N 0.360 120.504 120.200 -0.093 0.000 2.110 52 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 52 E C 2.277 178.818 176.600 -0.099 0.000 0.988 52 E CA 1.283 57.660 56.400 -0.038 0.000 0.804 52 E CB -0.091 29.645 29.700 0.060 0.000 0.745 52 E HN 0.546 nan 8.360 nan 0.000 0.458 53 I N 0.888 121.340 120.570 -0.196 0.000 2.252 53 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 53 I C 2.460 178.433 176.117 -0.239 0.000 1.102 53 I CA 0.799 61.975 61.300 -0.207 0.000 1.385 53 I CB -0.224 37.631 38.000 -0.242 0.000 1.064 53 I HN 0.057 nan 8.210 nan 0.000 0.414 54 L N 0.310 121.303 121.223 -0.384 0.000 2.093 54 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 54 L C 2.285 179.092 176.870 -0.106 0.000 1.085 54 L CA 1.123 55.792 54.840 -0.283 0.000 0.755 54 L CB -0.801 41.035 42.059 -0.372 0.000 0.904 54 L HN 0.307 nan 8.230 nan 0.000 0.435 55 N N 0.670 119.318 118.700 -0.087 0.000 2.043 55 N HA -0.177 4.562 4.740 -0.002 0.000 0.193 55 N C 1.868 177.373 175.510 -0.007 0.000 1.037 55 N CA 1.452 54.487 53.050 -0.026 0.000 0.851 55 N CB -0.321 38.158 38.487 -0.013 0.000 1.027 55 N HN 0.271 nan 8.380 nan 0.000 0.422 56 I N 1.308 121.870 120.570 -0.013 0.000 2.208 56 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 56 I C 1.989 178.126 176.117 0.033 0.000 1.097 56 I CA 1.079 62.385 61.300 0.011 0.000 1.363 56 I CB -0.196 37.809 38.000 0.009 0.000 1.051 56 I HN 0.115 nan 8.210 nan 0.000 0.413 57 E N 0.524 120.743 120.200 0.031 0.000 2.110 57 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 57 E C 2.006 178.669 176.600 0.105 0.000 0.988 57 E CA 0.915 57.365 56.400 0.082 0.000 0.804 57 E CB -0.342 29.419 29.700 0.102 0.000 0.745 57 E HN 0.468 nan 8.360 nan 0.000 0.458 58 E N 1.089 121.335 120.200 0.076 0.000 2.077 58 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 58 E C 1.978 178.630 176.600 0.087 0.000 0.989 58 E CA 1.038 57.479 56.400 0.068 0.000 0.800 58 E CB 0.110 29.802 29.700 -0.013 0.000 0.746 58 E HN 0.070 nan 8.360 nan 0.000 0.452 59 S N 0.533 116.267 115.700 0.056 0.000 2.368 59 S HA -0.166 4.303 4.470 -0.002 0.000 0.225 59 S C 2.367 177.002 174.600 0.058 0.000 1.030 59 S CA 2.069 60.295 58.200 0.043 0.000 0.999 59 S CB -0.530 62.687 63.200 0.028 0.000 0.844 59 S HN 0.503 nan 8.310 nan 0.000 0.459 60 K N 1.858 122.309 120.400 0.084 0.000 2.057 60 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 60 K C 1.724 178.391 176.600 0.112 0.000 1.049 60 K CA 1.449 57.789 56.287 0.088 0.000 0.931 60 K CB -1.681 30.882 32.500 0.105 0.000 0.714 60 K HN 0.731 nan 8.250 nan 0.000 0.440 61 W N 1.148 122.436 121.300 -0.021 0.000 2.358 61 W HA -0.272 4.386 4.660 -0.003 0.000 0.303 61 W C 1.900 178.436 176.519 0.028 0.000 1.208 61 W CA 2.300 59.633 57.345 -0.021 0.000 1.274 61 W CB -0.035 29.399 29.460 -0.044 0.000 1.138 61 W HN 0.464 nan 8.180 nan 0.000 0.515 62 Q N 1.334 121.108 119.800 -0.044 0.000 2.084 62 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 62 Q C 2.460 178.398 176.000 -0.103 0.000 0.978 62 Q CA 3.503 59.246 55.803 -0.100 0.000 0.844 62 Q CB -0.936 27.801 28.738 -0.002 0.000 0.898 62 Q HN 0.459 nan 8.270 nan 0.000 0.426 63 E N -0.185 119.972 120.200 -0.070 0.000 2.051 63 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 63 E C 1.816 178.350 176.600 -0.109 0.000 0.991 63 E CA 1.668 58.025 56.400 -0.072 0.000 0.799 63 E CB -1.395 28.284 29.700 -0.034 0.000 0.748 63 E HN 0.436 nan 8.360 nan 0.000 0.449 64 Q N -1.205 118.517 119.800 -0.130 0.000 2.170 64 Q HA -0.103 4.236 4.340 -0.002 0.000 0.203 64 Q C 1.960 177.856 176.000 -0.174 0.000 0.976 64 Q CA 1.702 57.419 55.803 -0.143 0.000 0.858 64 Q CB -0.598 28.060 28.738 -0.133 0.000 0.907 64 Q HN 0.898 nan 8.270 nan 0.000 0.433 65 W N 0.427 121.415 121.300 -0.521 0.000 2.476 65 W HA -0.102 4.557 4.660 -0.003 0.000 0.281 65 W C 2.310 178.682 176.519 -0.244 0.000 1.230 65 W CA 1.611 58.683 57.345 -0.455 0.000 1.287 65 W CB -0.093 29.020 29.460 -0.579 0.000 1.108 65 W HN 0.486 nan 8.180 nan 0.000 0.567 66 K N 0.726 120.934 120.400 -0.320 0.000 2.063 66 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 66 K C 1.908 178.310 176.600 -0.331 0.000 1.048 66 K CA 2.209 58.287 56.287 -0.348 0.000 0.928 66 K CB -1.394 30.992 32.500 -0.189 0.000 0.713 66 K HN 0.291 nan 8.250 nan 0.000 0.442 67 S N -0.104 115.451 115.700 -0.241 0.000 2.348 67 S HA -0.118 4.351 4.470 -0.002 0.000 0.219 67 S C 2.220 176.696 174.600 -0.207 0.000 1.033 67 S CA 1.581 59.671 58.200 -0.183 0.000 0.974 67 S CB -0.154 62.978 63.200 -0.113 0.000 0.868 67 S HN 0.624 nan 8.310 nan 0.000 0.459 68 E N 1.175 121.252 120.200 -0.204 0.000 2.150 68 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 68 E C 2.256 178.691 176.600 -0.275 0.000 0.985 68 E CA 1.358 57.672 56.400 -0.144 0.000 0.814 68 E CB -0.269 29.433 29.700 0.004 0.000 0.752 68 E HN 0.842 nan 8.360 nan 0.000 0.466 69 Q N 0.148 119.541 119.800 -0.679 0.000 2.291 69 Q HA -0.129 4.209 4.340 -0.002 0.000 0.205 69 Q C 1.888 177.623 176.000 -0.441 0.000 0.970 69 Q CA 1.158 56.420 55.803 -0.901 0.000 0.876 69 Q CB -0.284 27.356 28.738 -1.830 0.000 0.935 69 Q HN 0.357 nan 8.270 nan 0.000 0.455 70 I N 1.191 121.561 120.570 -0.334 0.000 2.335 70 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 70 I C 1.785 177.822 176.117 -0.134 0.000 1.129 70 I CA 1.365 62.543 61.300 -0.204 0.000 1.402 70 I CB -0.142 37.761 38.000 -0.163 0.000 1.069 70 I HN 0.175 nan 8.210 nan 0.000 0.424 71 K N 1.021 121.352 120.400 -0.116 0.000 2.525 71 K HA 0.155 4.474 4.320 -0.002 0.000 0.192 71 K C 0.490 177.069 176.600 -0.034 0.000 1.029 71 K CA 0.118 56.369 56.287 -0.060 0.000 1.029 71 K CB 0.087 32.563 32.500 -0.039 0.000 0.814 71 K HN 0.222 nan 8.250 nan 0.000 0.503 72 A N 1.450 124.246 122.820 -0.041 0.000 2.277 72 A HA 0.183 4.502 4.320 -0.002 0.000 0.318 72 A C 0.698 178.277 177.584 -0.008 0.000 1.339 72 A CA -0.649 51.393 52.037 0.008 0.000 0.875 72 A CB 0.810 19.852 19.000 0.070 0.000 1.158 72 A HN 0.069 nan 8.150 nan 0.000 0.514 73 K N 1.639 122.035 120.400 -0.006 0.000 1.985 73 K HA -0.083 4.236 4.320 -0.002 0.000 0.210 73 K C 1.131 177.722 176.600 -0.015 0.000 1.047 73 K CA 1.944 58.220 56.287 -0.019 0.000 0.932 73 K CB -0.122 32.367 32.500 -0.019 0.000 0.716 73 K HN 0.799 nan 8.250 nan 0.000 0.439 74 T N -1.338 113.217 114.554 0.002 0.000 2.918 74 T HA 0.181 4.530 4.350 -0.002 0.000 0.283 74 T C 0.799 175.521 174.700 0.037 0.000 1.001 74 T CA -0.903 61.191 62.100 -0.011 0.000 1.041 74 T CB 1.264 70.121 68.868 -0.019 0.000 1.028 74 T HN 0.088 nan 8.240 nan 0.000 0.511 75 N N 0.484 119.177 118.700 -0.010 0.000 2.244 75 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 75 N C 1.974 177.670 175.510 0.310 0.000 1.016 75 N CA 0.681 53.789 53.050 0.097 0.000 0.866 75 N CB -0.348 38.143 38.487 0.007 0.000 0.980 75 N HN 0.674 nan 8.380 nan 0.000 0.430 76 R N 1.655 122.300 120.500 0.243 0.000 2.091 76 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 76 R C 1.421 178.061 176.300 0.566 0.000 1.136 76 R CA 1.539 57.960 56.100 0.534 0.000 0.959 76 R CB 0.022 30.550 30.300 0.380 0.000 0.856 76 R HN 0.284 nan 8.270 nan 0.000 0.437 77 E N -0.093 120.318 120.200 0.353 0.000 2.208 77 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 77 E C 1.920 178.738 176.600 0.364 0.000 0.988 77 E CA 0.945 57.532 56.400 0.311 0.000 0.828 77 E CB 0.153 29.941 29.700 0.147 0.000 0.763 77 E HN 0.347 nan 8.360 nan 0.000 0.478 78 K N 0.174 120.787 120.400 0.354 0.000 2.097 78 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 78 K C 1.892 178.772 176.600 0.467 0.000 1.050 78 K CA 0.918 57.459 56.287 0.422 0.000 0.938 78 K CB -0.146 32.565 32.500 0.353 0.000 0.718 78 K HN 0.078 nan 8.250 nan 0.000 0.442 79 F N 0.750 120.871 119.950 0.284 0.000 2.102 79 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 79 F C 1.876 177.815 175.800 0.231 0.000 1.105 79 F CA 1.413 59.527 58.000 0.190 0.000 1.239 79 F CB -0.399 38.710 39.000 0.182 0.000 0.991 79 F HN -0.034 nan 8.300 nan 0.000 0.474 80 Y N -0.320 120.143 120.300 0.272 0.000 2.128 80 Y HA -0.274 4.274 4.550 -0.004 0.000 0.284 80 Y C 2.327 178.271 175.900 0.072 0.000 1.154 80 Y CA 1.883 60.067 58.100 0.141 0.000 1.149 80 Y CB -0.745 37.834 38.460 0.198 0.000 0.976 80 Y HN 0.195 nan 8.280 nan 0.000 0.505 81 L N -1.395 120.019 121.223 0.319 0.000 2.072 81 L HA -0.197 4.142 4.340 -0.002 0.000 0.205 81 L C 2.136 179.091 176.870 0.141 0.000 1.079 81 L CA 1.556 56.547 54.840 0.252 0.000 0.752 81 L CB -0.945 41.315 42.059 0.335 0.000 0.906 81 L HN 0.257 nan 8.230 nan 0.000 0.436 82 Y N 0.640 120.873 120.300 -0.111 0.000 2.128 82 Y HA -0.299 4.250 4.550 -0.003 0.000 0.284 82 Y C 2.434 178.165 175.900 -0.282 0.000 1.154 82 Y CA 2.185 59.996 58.100 -0.480 0.000 1.149 82 Y CB -0.301 37.668 38.460 -0.819 0.000 0.976 82 Y HN 0.362 nan 8.280 nan 0.000 0.505 83 N N 0.302 118.893 118.700 -0.182 0.000 2.084 83 N HA -0.201 4.537 4.740 -0.002 0.000 0.190 83 N C 1.899 177.325 175.510 -0.139 0.000 1.030 83 N CA 1.696 54.633 53.050 -0.188 0.000 0.849 83 N CB -0.607 37.735 38.487 -0.243 0.000 1.012 83 N HN 0.575 nan 8.380 nan 0.000 0.423 84 E N 0.015 120.180 120.200 -0.057 0.000 2.106 84 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 84 E C 1.750 178.334 176.600 -0.027 0.000 0.984 84 E CA 0.464 56.859 56.400 -0.009 0.000 0.806 84 E CB 0.009 29.748 29.700 0.066 0.000 0.750 84 E HN 0.071 nan 8.360 nan 0.000 0.458 85 L N 0.441 121.643 121.223 -0.035 0.000 2.109 85 L HA -0.081 4.257 4.340 -0.002 0.000 0.207 85 L C 2.253 179.099 176.870 -0.040 0.000 1.086 85 L CA 1.460 56.298 54.840 -0.003 0.000 0.760 85 L CB -0.421 41.651 42.059 0.022 0.000 0.910 85 L HN 0.024 nan 8.230 nan 0.000 0.437 86 S N -0.416 115.178 115.700 -0.176 0.000 2.359 86 S HA -0.225 4.244 4.470 -0.002 0.000 0.224 86 S C 1.805 176.250 174.600 -0.257 0.000 1.035 86 S CA 1.773 59.783 58.200 -0.316 0.000 1.018 86 S CB -0.614 62.340 63.200 -0.410 0.000 0.876 86 S HN 0.442 nan 8.310 nan 0.000 0.448 87 L N 2.016 123.132 121.223 -0.178 0.000 1.976 87 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 87 L C 2.657 179.475 176.870 -0.086 0.000 1.071 87 L CA 2.551 57.315 54.840 -0.126 0.000 0.746 87 L CB -1.534 40.473 42.059 -0.088 0.000 0.890 87 L HN 0.501 nan 8.230 nan 0.000 0.432 88 T N -4.339 110.177 114.554 -0.064 0.000 2.684 88 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 88 T C 1.815 176.382 174.700 -0.222 0.000 1.036 88 T CA 2.013 64.096 62.100 -0.028 0.000 1.148 88 T CB -1.393 67.513 68.868 0.063 0.000 0.863 88 T HN 0.419 nan 8.240 nan 0.000 0.436 89 T N 2.214 116.610 114.554 -0.262 0.000 2.652 89 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 89 T C 2.201 176.564 174.700 -0.561 0.000 1.039 89 T CA 1.713 63.524 62.100 -0.483 0.000 1.153 89 T CB -0.475 68.309 68.868 -0.141 0.000 0.863 89 T HN 0.549 nan 8.240 nan 0.000 0.428 90 Q N -0.637 118.956 119.800 -0.346 0.000 2.291 90 Q HA -0.081 4.258 4.340 -0.002 0.000 0.205 90 Q C 1.892 177.810 176.000 -0.137 0.000 0.970 90 Q CA 0.952 56.620 55.803 -0.226 0.000 0.876 90 Q CB -0.266 28.320 28.738 -0.253 0.000 0.935 90 Q HN 0.622 nan 8.270 nan 0.000 0.455 91 Y N 0.332 120.479 120.300 -0.254 0.000 2.165 91 Y HA -0.288 4.261 4.550 -0.002 0.000 0.286 91 Y C 1.417 177.314 175.900 -0.005 0.000 1.155 91 Y CA 1.730 59.767 58.100 -0.105 0.000 1.164 91 Y CB 0.130 38.574 38.460 -0.026 0.000 0.978 91 Y HN 0.266 nan 8.280 nan 0.000 0.513 92 Y N -3.682 116.733 120.300 0.192 0.000 2.584 92 Y HA 0.252 4.801 4.550 -0.002 0.000 0.254 92 Y C -0.460 175.519 175.900 0.132 0.000 1.177 92 Y CA -1.627 56.548 58.100 0.125 0.000 1.216 92 Y CB -1.501 37.064 38.460 0.175 0.000 1.172 92 Y HN 0.053 nan 8.280 nan 0.000 0.529 93 Y N 5.978 126.211 120.300 -0.111 0.000 2.480 93 Y HA 0.228 4.777 4.550 -0.002 0.000 0.341 93 Y C -1.234 174.657 175.900 -0.014 0.000 1.031 93 Y CA -2.335 55.732 58.100 -0.054 0.000 1.295 93 Y CB 1.169 39.539 38.460 -0.151 0.000 1.162 93 Y HN 0.011 nan 8.280 nan 0.000 0.523 94 P HA -0.194 nan 4.420 nan 0.000 0.217 94 P C 1.436 178.522 177.300 -0.356 0.000 1.151 94 P CA 1.229 64.174 63.100 -0.259 0.000 0.828 94 P CB 0.355 31.959 31.700 -0.160 0.000 0.788 95 L N -0.820 119.976 121.223 -0.712 0.000 2.353 95 L HA -0.159 4.179 4.340 -0.002 0.000 0.220 95 L C 2.850 179.597 176.870 -0.205 0.000 1.133 95 L CA 0.873 55.459 54.840 -0.422 0.000 0.798 95 L CB -0.663 41.115 42.059 -0.469 0.000 0.922 95 L HN -0.008 nan 8.230 nan 0.000 0.445 96 Q N 0.574 120.245 119.800 -0.215 0.000 2.062 96 Q HA -0.259 4.080 4.340 -0.002 0.000 0.209 96 Q C 1.901 177.887 176.000 -0.023 0.000 0.996 96 Q CA 2.097 57.884 55.803 -0.027 0.000 0.859 96 Q CB -0.113 28.616 28.738 -0.015 0.000 0.920 96 Q HN 0.405 nan 8.270 nan 0.000 0.415 97 N N -0.400 118.279 118.700 -0.035 0.000 2.104 97 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 97 N C 1.419 176.948 175.510 0.031 0.000 1.024 97 N CA 1.524 54.569 53.050 -0.007 0.000 0.853 97 N CB -0.618 37.863 38.487 -0.010 0.000 1.008 97 N HN 0.406 nan 8.380 nan 0.000 0.424 98 A N 0.926 123.781 122.820 0.059 0.000 1.930 98 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 98 A C 2.321 179.952 177.584 0.079 0.000 1.175 98 A CA 0.747 52.830 52.037 0.076 0.000 0.627 98 A CB -0.549 18.548 19.000 0.160 0.000 0.815 98 A HN 0.215 nan 8.150 nan 0.000 0.443 99 I N -0.400 120.284 120.570 0.190 0.000 2.226 99 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 99 I C 2.279 178.497 176.117 0.169 0.000 1.100 99 I CA 1.228 62.672 61.300 0.240 0.000 1.374 99 I CB -0.330 37.744 38.000 0.122 0.000 1.057 99 I HN 0.309 nan 8.210 nan 0.000 0.413 100 I N 0.679 121.296 120.570 0.079 0.000 2.163 100 I HA -0.302 3.866 4.170 -0.002 0.000 0.243 100 I C 2.498 178.663 176.117 0.080 0.000 1.085 100 I CA 1.590 62.929 61.300 0.066 0.000 1.347 100 I CB -0.395 37.610 38.000 0.008 0.000 1.044 100 I HN 0.243 nan 8.210 nan 0.000 0.408 101 E N 0.215 120.446 120.200 0.052 0.000 2.085 101 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 101 E C 2.094 178.692 176.600 -0.004 0.000 0.994 101 E CA 1.566 57.987 56.400 0.035 0.000 0.801 101 E CB -0.192 29.553 29.700 0.075 0.000 0.743 101 E HN 0.450 nan 8.360 nan 0.000 0.453 102 F N 0.317 120.112 119.950 -0.259 0.000 2.084 102 F HA -0.253 4.273 4.527 -0.002 0.000 0.296 102 F C 2.364 178.170 175.800 0.011 0.000 1.111 102 F CA 1.364 59.138 58.000 -0.377 0.000 1.224 102 F CB -0.279 38.301 39.000 -0.700 0.000 0.991 102 F HN -0.007 nan 8.300 nan 0.000 0.471 103 Y N 1.600 121.940 120.300 0.066 0.000 2.081 103 Y HA -0.303 4.245 4.550 -0.002 0.000 0.280 103 Y C 2.889 178.777 175.900 -0.019 0.000 1.163 103 Y CA 2.506 60.623 58.100 0.028 0.000 1.135 103 Y CB -1.190 37.291 38.460 0.035 0.000 0.970 103 Y HN 0.242 nan 8.280 nan 0.000 0.498 104 T N -2.211 112.280 114.554 -0.105 0.000 2.881 104 T HA -0.219 4.130 4.350 -0.002 0.000 0.270 104 T C 1.763 176.382 174.700 -0.135 0.000 1.068 104 T CA 1.620 63.611 62.100 -0.180 0.000 1.131 104 T CB -0.470 68.346 68.868 -0.087 0.000 0.871 104 T HN 0.594 nan 8.240 nan 0.000 0.479 105 E N -0.170 119.869 120.200 -0.268 0.000 2.230 105 E HA -0.001 4.348 4.350 -0.002 0.000 0.192 105 E C 0.184 176.271 176.600 -0.854 0.000 0.987 105 E CA 0.475 56.547 56.400 -0.546 0.000 0.841 105 E CB 0.180 29.489 29.700 -0.651 0.000 0.783 105 E HN 0.744 nan 8.360 nan 0.000 0.481 106 Y N -0.899 119.166 120.300 -0.391 0.000 2.715 106 Y HA 0.118 4.666 4.550 -0.002 0.000 0.255 106 Y C 0.153 175.877 175.900 -0.294 0.000 1.139 106 Y CA -0.736 57.115 58.100 -0.415 0.000 1.151 106 Y CB -0.036 38.000 38.460 -0.707 0.000 1.201 106 Y HN 0.175 nan 8.280 nan 0.000 0.556 107 Y N -1.073 119.010 120.300 -0.362 0.000 2.529 107 Y HA 0.419 4.968 4.550 -0.002 0.000 0.290 107 Y C 0.746 176.530 175.900 -0.194 0.000 1.177 107 Y CA 0.325 58.203 58.100 -0.370 0.000 1.305 107 Y CB -0.210 37.783 38.460 -0.777 0.000 1.047 107 Y HN -0.080 nan 8.280 nan 0.000 0.522 108 K N 1.041 121.059 120.400 -0.637 0.000 2.842 108 K HA 0.644 4.963 4.320 -0.002 0.000 0.176 108 K C -0.747 175.706 176.600 -0.245 0.000 1.080 108 K CA -0.254 55.731 56.287 -0.504 0.000 0.954 108 K CB 0.243 32.336 32.500 -0.678 0.000 1.203 108 K HN 0.247 nan 8.250 nan 0.000 0.611 109 T N 1.099 115.581 114.554 -0.121 0.000 3.829 109 T HA 0.138 4.487 4.350 -0.002 0.000 0.332 109 T C 0.261 174.959 174.700 -0.003 0.000 0.845 109 T CA -0.607 61.474 62.100 -0.030 0.000 1.010 109 T CB 0.761 69.668 68.868 0.066 0.000 1.051 109 T HN 0.440 nan 8.240 nan 0.000 0.465 110 N N 1.212 119.908 118.700 -0.007 0.000 2.137 110 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 110 N C 2.113 177.637 175.510 0.022 0.000 1.017 110 N CA 1.478 54.532 53.050 0.006 0.000 0.859 110 N CB -0.033 38.456 38.487 0.003 0.000 1.002 110 N HN 0.508 nan 8.380 nan 0.000 0.428 111 S N -0.113 115.603 115.700 0.026 0.000 2.348 111 S HA 0.022 4.491 4.470 -0.002 0.000 0.221 111 S C 1.495 176.119 174.600 0.040 0.000 1.033 111 S CA 0.726 58.946 58.200 0.032 0.000 1.010 111 S CB -0.005 63.215 63.200 0.033 0.000 0.891 111 S HN 0.161 nan 8.310 nan 0.000 0.442 112 I N 2.040 122.633 120.570 0.039 0.000 3.603 112 I HA 0.112 4.281 4.170 -0.002 0.000 0.297 112 I C 2.395 178.562 176.117 0.083 0.000 1.269 112 I CA 0.791 62.124 61.300 0.055 0.000 1.361 112 I CB -2.274 35.721 38.000 -0.008 0.000 1.063 112 I HN 0.496 nan 8.210 nan 0.000 0.448 113 N N 1.546 120.284 118.700 0.064 0.000 2.216 113 N HA -0.177 4.561 4.740 -0.002 0.000 0.183 113 N C 2.025 177.588 175.510 0.089 0.000 1.017 113 N CA 1.596 54.693 53.050 0.077 0.000 0.861 113 N CB -0.573 37.936 38.487 0.037 0.000 0.986 113 N HN 0.523 nan 8.380 nan 0.000 0.428 114 E N 0.997 121.239 120.200 0.069 0.000 2.077 114 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 114 E C 2.027 178.674 176.600 0.078 0.000 0.989 114 E CA 1.534 57.974 56.400 0.067 0.000 0.800 114 E CB -0.668 29.062 29.700 0.050 0.000 0.746 114 E HN 0.829 nan 8.360 nan 0.000 0.452 115 K N -0.722 119.729 120.400 0.084 0.000 2.097 115 K HA 0.033 4.352 4.320 -0.002 0.000 0.205 115 K C 2.447 179.114 176.600 0.113 0.000 1.050 115 K CA 1.351 57.691 56.287 0.089 0.000 0.938 115 K CB -0.112 32.441 32.500 0.088 0.000 0.718 115 K HN 0.229 nan 8.250 nan 0.000 0.442 116 M N 1.313 121.003 119.600 0.150 0.000 2.080 116 M HA -0.163 4.315 4.480 -0.002 0.000 0.260 116 M C 1.614 178.002 176.300 0.148 0.000 1.068 116 M CA 1.528 56.937 55.300 0.183 0.000 1.109 116 M CB -1.025 31.728 32.600 0.255 0.000 1.342 116 M HN 0.136 nan 8.290 nan 0.000 0.405 117 N N 1.092 119.872 118.700 0.134 0.000 2.104 117 N HA -0.146 4.592 4.740 -0.002 0.000 0.190 117 N C 1.947 177.518 175.510 0.102 0.000 1.024 117 N CA 2.317 55.436 53.050 0.114 0.000 0.853 117 N CB -0.641 37.906 38.487 0.100 0.000 1.008 117 N HN 0.466 nan 8.380 nan 0.000 0.424 118 K N 1.186 121.641 120.400 0.091 0.000 2.063 118 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 118 K C 2.141 178.793 176.600 0.085 0.000 1.048 118 K CA 1.386 57.719 56.287 0.077 0.000 0.928 118 K CB -1.093 31.445 32.500 0.063 0.000 0.713 118 K HN 0.158 nan 8.250 nan 0.000 0.442 119 L N 1.030 122.313 121.223 0.101 0.000 2.044 119 L HA -0.012 4.327 4.340 -0.002 0.000 0.205 119 L C 2.411 179.407 176.870 0.210 0.000 1.075 119 L CA 1.992 56.907 54.840 0.125 0.000 0.747 119 L CB -0.214 41.916 42.059 0.120 0.000 0.903 119 L HN 0.556 nan 8.230 nan 0.000 0.435 120 E N -0.516 119.791 120.200 0.179 0.000 2.110 120 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 120 E C 1.766 178.495 176.600 0.216 0.000 0.988 120 E CA 1.202 57.715 56.400 0.187 0.000 0.804 120 E CB -0.192 29.548 29.700 0.066 0.000 0.745 120 E HN 0.500 nan 8.360 nan 0.000 0.458 121 N N 0.944 119.736 118.700 0.154 0.000 2.289 121 N HA -0.131 4.608 4.740 -0.002 0.000 0.184 121 N C 1.324 176.915 175.510 0.135 0.000 1.016 121 N CA 0.928 54.061 53.050 0.138 0.000 0.872 121 N CB -0.030 38.518 38.487 0.102 0.000 0.973 121 N HN 0.161 nan 8.380 nan 0.000 0.433 122 K N -0.476 119.988 120.400 0.107 0.000 2.097 122 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 122 K C 1.564 178.180 176.600 0.026 0.000 1.050 122 K CA 0.931 57.234 56.287 0.027 0.000 0.938 122 K CB -0.176 32.285 32.500 -0.064 0.000 0.718 122 K HN 0.262 nan 8.250 nan 0.000 0.442 123 Y N 0.938 121.311 120.300 0.123 0.000 2.242 123 Y HA -0.111 4.437 4.550 -0.002 0.000 0.291 123 Y C 2.052 178.095 175.900 0.238 0.000 1.137 123 Y CA 0.857 59.066 58.100 0.180 0.000 1.181 123 Y CB -0.211 38.282 38.460 0.055 0.000 0.989 123 Y HN -0.032 nan 8.280 nan 0.000 0.527 124 I N -0.225 120.559 120.570 0.357 0.000 2.252 124 I HA -0.284 3.884 4.170 -0.002 0.000 0.245 124 I C 2.001 178.308 176.117 0.318 0.000 1.102 124 I CA 1.709 63.220 61.300 0.351 0.000 1.385 124 I CB -0.312 37.826 38.000 0.229 0.000 1.064 124 I HN 0.147 nan 8.210 nan 0.000 0.414 125 D N 0.895 121.420 120.400 0.209 0.000 2.182 125 D HA -0.180 4.459 4.640 -0.002 0.000 0.201 125 D C 2.186 178.556 176.300 0.116 0.000 0.986 125 D CA 1.268 55.366 54.000 0.164 0.000 0.847 125 D CB 0.114 40.961 40.800 0.078 0.000 0.942 125 D HN 0.325 nan 8.370 nan 0.000 0.467 126 A N -0.393 122.425 122.820 -0.003 0.000 1.892 126 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 126 A C 1.997 179.383 177.584 -0.330 0.000 1.188 126 A CA 1.628 53.512 52.037 -0.255 0.000 0.631 126 A CB -1.365 17.187 19.000 -0.747 0.000 0.822 126 A HN 0.434 nan 8.150 nan 0.000 0.447 127 Y N -1.127 119.041 120.300 -0.219 0.000 2.207 127 Y HA -0.247 4.302 4.550 -0.002 0.000 0.287 127 Y C 2.599 178.500 175.900 0.002 0.000 1.156 127 Y CA 1.712 59.714 58.100 -0.164 0.000 1.182 127 Y CB -0.555 37.939 38.460 0.056 0.000 0.979 127 Y HN 0.530 nan 8.280 nan 0.000 0.521 128 H N -0.110 119.094 119.070 0.224 0.000 2.353 128 H HA -0.144 4.412 4.556 -0.001 0.000 0.300 128 H C 2.234 177.667 175.328 0.174 0.000 1.090 128 H CA 1.856 58.049 56.048 0.241 0.000 1.327 128 H CB -0.277 29.593 29.762 0.180 0.000 1.383 128 H HN 0.203 nan 8.280 nan 0.000 0.508 129 V N 1.348 121.437 119.914 0.291 0.000 2.233 129 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 129 V C 2.948 179.140 176.094 0.163 0.000 1.050 129 V CA 1.957 64.379 62.300 0.204 0.000 1.010 129 V CB -0.665 31.231 31.823 0.122 0.000 0.637 129 V HN 0.328 nan 8.190 nan 0.000 0.444 130 I N -0.771 119.838 120.570 0.064 0.000 2.113 130 I HA -0.311 3.858 4.170 -0.002 0.000 0.242 130 I C 2.358 178.608 176.117 0.222 0.000 1.064 130 I CA 2.017 63.347 61.300 0.051 0.000 1.320 130 I CB -0.480 37.439 38.000 -0.135 0.000 1.028 130 I HN 0.231 nan 8.210 nan 0.000 0.406 131 F N 0.780 120.947 119.950 0.362 0.000 2.163 131 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 131 F C 2.538 178.574 175.800 0.394 0.000 1.094 131 F CA 1.297 59.554 58.000 0.429 0.000 1.290 131 F CB -0.859 38.188 39.000 0.079 0.000 1.017 131 F HN -0.040 nan 8.300 nan 0.000 0.483 132 K N 0.473 121.105 120.400 0.387 0.000 2.032 132 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 132 K C 2.101 178.829 176.600 0.213 0.000 1.048 132 K CA 1.857 58.307 56.287 0.271 0.000 0.927 132 K CB -0.181 32.485 32.500 0.276 0.000 0.712 132 K HN 0.068 nan 8.250 nan 0.000 0.441 133 E N -0.240 120.071 120.200 0.185 0.000 2.077 133 E HA -0.101 4.247 4.350 -0.002 0.000 0.193 133 E C 1.802 178.411 176.600 0.016 0.000 0.989 133 E CA 1.601 58.054 56.400 0.089 0.000 0.800 133 E CB -0.540 29.202 29.700 0.070 0.000 0.746 133 E HN 0.501 nan 8.360 nan 0.000 0.452 134 G N 0.554 109.382 108.800 0.047 0.000 2.440 134 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.218 134 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.218 134 G C 1.596 176.268 174.900 -0.379 0.000 1.154 134 G CA 0.950 45.809 45.100 -0.403 0.000 0.767 134 G HN 0.202 nan 8.290 nan 0.000 0.552 135 N N 0.524 119.271 118.700 0.078 0.000 2.043 135 N HA -0.064 4.674 4.740 -0.002 0.000 0.193 135 N C 2.348 177.863 175.510 0.008 0.000 1.037 135 N CA 0.964 54.079 53.050 0.108 0.000 0.851 135 N CB -0.477 38.125 38.487 0.191 0.000 1.027 135 N HN 0.328 nan 8.380 nan 0.000 0.422 136 L N 0.408 121.639 121.223 0.013 0.000 2.017 136 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 136 L C 1.680 178.521 176.870 -0.048 0.000 1.073 136 L CA 1.016 55.854 54.840 -0.004 0.000 0.745 136 L CB -0.508 41.558 42.059 0.012 0.000 0.894 136 L HN 0.130 nan 8.230 nan 0.000 0.432 137 N N 0.227 118.871 118.700 -0.093 0.000 2.571 137 N HA -0.046 4.693 4.740 -0.002 0.000 0.189 137 N C 1.175 176.594 175.510 -0.151 0.000 1.154 137 N CA 0.878 53.855 53.050 -0.122 0.000 0.907 137 N CB 0.084 38.480 38.487 -0.152 0.000 0.977 137 N HN 0.390 nan 8.380 nan 0.000 0.449 138 G N -0.061 108.651 108.800 -0.147 0.000 2.162 138 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.260 138 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.260 138 G C 0.787 175.581 174.900 -0.177 0.000 0.976 138 G CA 0.575 45.602 45.100 -0.122 0.000 0.655 138 G HN 0.561 nan 8.290 nan 0.000 0.533 139 E N -1.600 118.376 120.200 -0.372 0.000 2.285 139 E HA 0.201 4.550 4.350 -0.002 0.000 0.194 139 E C 1.020 177.466 176.600 -0.257 0.000 0.997 139 E CA 1.133 57.257 56.400 -0.460 0.000 0.845 139 E CB 0.094 29.265 29.700 -0.883 0.000 0.782 139 E HN 0.879 nan 8.360 nan 0.000 0.491 140 W N -1.656 119.662 121.300 0.030 0.000 2.826 140 W HA 0.516 5.173 4.660 -0.004 0.000 0.410 140 W C -1.179 175.339 176.519 -0.002 0.000 1.128 140 W CA -1.143 56.206 57.345 0.007 0.000 1.176 140 W CB 0.600 30.063 29.460 0.004 0.000 1.475 140 W HN -0.359 nan 8.180 nan 0.000 0.588 141 S N 0.929 116.825 115.700 0.327 0.000 2.775 141 S HA 0.643 5.112 4.470 -0.002 0.000 0.277 141 S C -1.545 173.104 174.600 0.082 0.000 1.156 141 S CA -0.456 57.853 58.200 0.181 0.000 1.081 141 S CB -0.251 63.003 63.200 0.089 0.000 1.054 141 S HN 0.440 nan 8.310 nan 0.000 0.482 142 I N 4.998 125.609 120.570 0.068 0.000 2.355 142 I HA 0.354 4.523 4.170 -0.002 0.000 0.288 142 I C 0.754 176.838 176.117 -0.055 0.000 0.999 142 I CA -0.821 60.429 61.300 -0.083 0.000 1.163 142 I CB 1.706 39.577 38.000 -0.216 0.000 1.316 142 I HN 0.536 nan 8.210 nan 0.000 0.454 143 N N 3.044 121.700 118.700 -0.073 0.000 2.039 143 N HA -0.137 4.602 4.740 -0.002 0.000 0.193 143 N C 0.487 175.967 175.510 -0.051 0.000 1.044 143 N CA 1.467 54.488 53.050 -0.048 0.000 0.847 143 N CB 0.038 38.494 38.487 -0.051 0.000 1.030 143 N HN 0.537 nan 8.380 nan 0.000 0.422 144 D N 0.625 120.975 120.400 -0.084 0.000 2.479 144 D HA 0.172 4.811 4.640 -0.002 0.000 0.247 144 D C 0.862 177.092 176.300 -0.117 0.000 1.119 144 D CA -0.236 53.721 54.000 -0.071 0.000 0.922 144 D CB 0.861 41.627 40.800 -0.057 0.000 1.014 144 D HN -0.222 nan 8.370 nan 0.000 0.510 145 V N 3.535 123.376 119.914 -0.120 0.000 2.407 145 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 145 V C 2.213 178.205 176.094 -0.170 0.000 1.055 145 V CA 1.186 63.367 62.300 -0.198 0.000 1.049 145 V CB -0.336 31.332 31.823 -0.259 0.000 0.662 145 V HN 0.500 nan 8.190 nan 0.000 0.455 146 N N 0.475 119.137 118.700 -0.064 0.000 2.069 146 N HA -0.136 4.603 4.740 -0.002 0.000 0.191 146 N C 1.886 177.423 175.510 0.044 0.000 1.031 146 N CA 1.821 54.910 53.050 0.064 0.000 0.852 146 N CB -0.444 38.110 38.487 0.112 0.000 1.018 146 N HN 0.501 nan 8.380 nan 0.000 0.423 147 A N 0.544 123.363 122.820 -0.002 0.000 1.854 147 A HA -0.038 4.281 4.320 -0.002 0.000 0.214 147 A C 2.513 180.082 177.584 -0.024 0.000 1.192 147 A CA 1.226 53.259 52.037 -0.007 0.000 0.611 147 A CB -0.890 18.094 19.000 -0.026 0.000 0.832 147 A HN 0.091 nan 8.150 nan 0.000 0.442 148 V N 0.394 120.249 119.914 -0.097 0.000 2.469 148 V HA -0.240 3.879 4.120 -0.002 0.000 0.251 148 V C 2.770 178.839 176.094 -0.042 0.000 1.064 148 V CA 2.349 64.559 62.300 -0.150 0.000 1.066 148 V CB -0.716 30.841 31.823 -0.444 0.000 0.667 148 V HN 0.571 nan 8.190 nan 0.000 0.461 149 S N -0.738 114.992 115.700 0.049 0.000 2.371 149 S HA -0.159 4.310 4.470 -0.002 0.000 0.224 149 S C 1.965 176.606 174.600 0.069 0.000 1.029 149 S CA 1.183 59.527 58.200 0.240 0.000 0.978 149 S CB -0.217 63.185 63.200 0.338 0.000 0.833 149 S HN 0.584 nan 8.310 nan 0.000 0.466 150 K N 0.876 121.314 120.400 0.064 0.000 2.063 150 K HA -0.064 4.255 4.320 -0.002 0.000 0.208 150 K C 1.947 178.538 176.600 -0.015 0.000 1.048 150 K CA 1.323 57.629 56.287 0.032 0.000 0.928 150 K CB -0.394 32.135 32.500 0.048 0.000 0.713 150 K HN 0.325 nan 8.250 nan 0.000 0.442 151 I N 0.897 121.473 120.570 0.010 0.000 2.142 151 I HA -0.290 3.879 4.170 -0.002 0.000 0.240 151 I C 2.546 178.633 176.117 -0.050 0.000 1.078 151 I CA 1.218 62.541 61.300 0.038 0.000 1.343 151 I CB -0.468 37.617 38.000 0.141 0.000 1.046 151 I HN 0.142 nan 8.210 nan 0.000 0.405 152 A N 0.866 123.604 122.820 -0.137 0.000 1.873 152 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 152 A C 2.531 179.782 177.584 -0.554 0.000 1.193 152 A CA 2.538 54.315 52.037 -0.433 0.000 0.629 152 A CB -1.194 17.635 19.000 -0.286 0.000 0.826 152 A HN 0.463 nan 8.150 nan 0.000 0.447 153 A N -0.078 122.331 122.820 -0.685 0.000 1.858 153 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 153 A C 1.933 179.366 177.584 -0.252 0.000 1.190 153 A CA 1.862 53.575 52.037 -0.539 0.000 0.617 153 A CB -0.723 18.142 19.000 -0.224 0.000 0.827 153 A HN 0.575 nan 8.150 nan 0.000 0.443 154 N N 0.425 119.022 118.700 -0.171 0.000 2.223 154 N HA -0.092 4.646 4.740 -0.002 0.000 0.185 154 N C 1.833 177.260 175.510 -0.139 0.000 1.016 154 N CA 1.487 54.466 53.050 -0.118 0.000 0.863 154 N CB -0.563 37.893 38.487 -0.052 0.000 0.983 154 N HN 0.500 nan 8.380 nan 0.000 0.429 155 A N 0.819 123.537 122.820 -0.171 0.000 1.855 155 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 155 A C 2.523 179.852 177.584 -0.426 0.000 1.191 155 A CA 1.191 53.089 52.037 -0.230 0.000 0.613 155 A CB -0.833 18.080 19.000 -0.146 0.000 0.829 155 A HN 0.077 nan 8.150 nan 0.000 0.442 156 V N 1.171 120.800 119.914 -0.476 0.000 2.332 156 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 156 V C 2.415 178.305 176.094 -0.340 0.000 1.055 156 V CA 2.245 64.261 62.300 -0.475 0.000 1.038 156 V CB -1.002 30.665 31.823 -0.260 0.000 0.651 156 V HN 0.716 nan 8.190 nan 0.000 0.450 157 N N 0.140 118.672 118.700 -0.279 0.000 2.244 157 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 157 N C 1.893 177.224 175.510 -0.298 0.000 1.016 157 N CA 1.243 54.118 53.050 -0.292 0.000 0.866 157 N CB -0.076 38.239 38.487 -0.288 0.000 0.980 157 N HN 0.529 nan 8.380 nan 0.000 0.430 158 G N 1.650 110.336 108.800 -0.191 0.000 2.421 158 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 158 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 158 G C 1.613 176.490 174.900 -0.039 0.000 1.171 158 G CA 0.422 45.527 45.100 0.007 0.000 0.775 158 G HN 0.253 nan 8.290 nan 0.000 0.543 159 I N 0.511 120.979 120.570 -0.170 0.000 2.208 159 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 159 I C 2.756 178.764 176.117 -0.181 0.000 1.097 159 I CA 0.657 61.848 61.300 -0.181 0.000 1.363 159 I CB -0.410 37.415 38.000 -0.291 0.000 1.051 159 I HN 0.029 nan 8.210 nan 0.000 0.413 160 V N 0.479 120.251 119.914 -0.236 0.000 2.358 160 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 160 V C 2.432 178.367 176.094 -0.265 0.000 1.047 160 V CA 2.427 64.591 62.300 -0.227 0.000 1.035 160 V CB -0.785 30.880 31.823 -0.263 0.000 0.658 160 V HN 0.470 nan 8.190 nan 0.000 0.452 161 T N -0.548 113.755 114.554 -0.418 0.000 2.937 161 T HA 0.041 4.390 4.350 -0.002 0.000 0.260 161 T C 1.503 175.851 174.700 -0.587 0.000 1.051 161 T CA 1.217 62.961 62.100 -0.594 0.000 1.141 161 T CB -0.214 68.078 68.868 -0.961 0.000 0.879 161 T HN 0.438 nan 8.240 nan 0.000 0.459 162 F N 1.047 120.866 119.950 -0.218 0.000 2.656 162 F HA 0.191 4.716 4.527 -0.002 0.000 0.291 162 F C 1.271 176.740 175.800 -0.551 0.000 1.122 162 F CA -0.131 57.649 58.000 -0.366 0.000 1.427 162 F CB -0.292 38.534 39.000 -0.289 0.000 1.125 162 F HN -0.171 nan 8.300 nan 0.000 0.583 163 T N 0.724 115.180 114.554 -0.163 0.000 2.734 163 T HA -0.076 4.273 4.350 -0.002 0.000 0.269 163 T C 0.655 175.314 174.700 -0.068 0.000 0.964 163 T CA 0.495 62.524 62.100 -0.118 0.000 1.226 163 T CB -0.401 68.440 68.868 -0.045 0.000 0.910 163 T HN 0.386 nan 8.240 nan 0.000 0.534 164 H N 0.749 119.852 119.070 0.055 0.000 2.551 164 H HA 0.123 4.678 4.556 -0.002 0.000 0.266 164 H C 1.282 176.636 175.328 0.043 0.000 0.964 164 H CA -0.103 55.971 56.048 0.044 0.000 1.180 164 H CB 0.561 30.348 29.762 0.042 0.000 1.408 164 H HN 0.523 nan 8.280 nan 0.000 0.563 165 E N 2.103 122.387 120.200 0.139 0.000 2.299 165 E HA 0.070 4.418 4.350 -0.002 0.000 0.272 165 E C 0.417 177.078 176.600 0.101 0.000 1.043 165 E CA -0.113 56.347 56.400 0.100 0.000 0.895 165 E CB 0.580 30.322 29.700 0.068 0.000 1.011 165 E HN 0.472 nan 8.360 nan 0.000 0.432 166 Q N 3.888 123.747 119.800 0.098 0.000 2.631 166 Q HA 0.001 4.340 4.340 -0.002 0.000 0.184 166 Q C 0.471 176.523 176.000 0.086 0.000 1.157 166 Q CA 0.522 56.392 55.803 0.112 0.000 1.241 166 Q CB -0.107 28.688 28.738 0.095 0.000 1.343 166 Q HN 0.877 nan 8.270 nan 0.000 0.671 167 N N -1.003 117.743 118.700 0.077 0.000 2.385 167 N HA -0.158 4.581 4.740 -0.002 0.000 0.290 167 N C 0.142 175.645 175.510 -0.011 0.000 1.440 167 N CA 0.763 53.832 53.050 0.031 0.000 0.633 167 N CB -0.791 37.712 38.487 0.028 0.000 0.927 167 N HN 0.861 nan 8.380 nan 0.000 0.496 168 I N 2.938 123.453 120.570 -0.091 0.000 2.614 168 I HA -0.191 3.978 4.170 -0.002 0.000 0.258 168 I C 1.578 177.626 176.117 -0.115 0.000 1.189 168 I CA 1.057 62.231 61.300 -0.210 0.000 1.462 168 I CB 0.045 37.745 38.000 -0.499 0.000 1.092 168 I HN 0.466 nan 8.210 nan 0.000 0.442 169 N N 0.909 119.571 118.700 -0.063 0.000 2.084 169 N HA -0.246 4.493 4.740 -0.002 0.000 0.190 169 N C 1.762 177.266 175.510 -0.009 0.000 1.030 169 N CA 1.314 54.346 53.050 -0.029 0.000 0.849 169 N CB -0.305 38.175 38.487 -0.012 0.000 1.012 169 N HN 0.326 nan 8.380 nan 0.000 0.423 170 E N 1.140 121.339 120.200 -0.002 0.000 2.106 170 E HA -0.002 4.347 4.350 -0.002 0.000 0.192 170 E C 1.701 178.309 176.600 0.013 0.000 0.984 170 E CA 0.995 57.404 56.400 0.014 0.000 0.806 170 E CB 0.053 29.766 29.700 0.021 0.000 0.750 170 E HN 0.244 nan 8.360 nan 0.000 0.458 171 R N -0.080 120.418 120.500 -0.002 0.000 2.105 171 R HA -0.118 4.221 4.340 -0.002 0.000 0.239 171 R C 2.439 178.737 176.300 -0.003 0.000 1.135 171 R CA 1.592 57.689 56.100 -0.005 0.000 0.967 171 R CB -0.491 29.798 30.300 -0.019 0.000 0.861 171 R HN 0.313 nan 8.270 nan 0.000 0.442 172 I N 0.929 121.494 120.570 -0.007 0.000 2.202 172 I HA -0.248 3.920 4.170 -0.002 0.000 0.242 172 I C 2.251 178.399 176.117 0.050 0.000 1.091 172 I CA 1.319 62.629 61.300 0.016 0.000 1.368 172 I CB -0.231 37.775 38.000 0.010 0.000 1.058 172 I HN 0.075 nan 8.210 nan 0.000 0.410 173 K N 0.737 121.165 120.400 0.047 0.000 2.074 173 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 173 K C 2.083 178.733 176.600 0.083 0.000 1.048 173 K CA 1.407 57.734 56.287 0.066 0.000 0.926 173 K CB -0.226 32.305 32.500 0.052 0.000 0.713 173 K HN 0.331 nan 8.250 nan 0.000 0.444 174 L N -0.125 121.139 121.223 0.068 0.000 2.072 174 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 174 L C 2.551 179.489 176.870 0.113 0.000 1.079 174 L CA 0.557 55.445 54.840 0.081 0.000 0.752 174 L CB -0.287 41.803 42.059 0.051 0.000 0.906 174 L HN 0.223 nan 8.230 nan 0.000 0.436 175 M N 0.601 120.251 119.600 0.082 0.000 2.117 175 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 175 M C 1.926 178.326 176.300 0.167 0.000 1.065 175 M CA 1.747 57.104 55.300 0.095 0.000 1.114 175 M CB -0.552 32.063 32.600 0.024 0.000 1.361 175 M HN 0.125 nan 8.290 nan 0.000 0.408 176 N N 0.120 118.919 118.700 0.166 0.000 2.120 176 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 176 N C 1.696 177.346 175.510 0.233 0.000 1.024 176 N CA 1.300 54.497 53.050 0.244 0.000 0.852 176 N CB -0.480 38.166 38.487 0.264 0.000 1.003 176 N HN 0.282 nan 8.380 nan 0.000 0.424 177 K N 0.976 121.491 120.400 0.193 0.000 2.026 177 K HA -0.071 4.248 4.320 -0.002 0.000 0.208 177 K C 1.898 178.600 176.600 0.169 0.000 1.048 177 K CA 0.770 57.159 56.287 0.171 0.000 0.929 177 K CB -0.830 31.755 32.500 0.142 0.000 0.713 177 K HN 0.119 nan 8.250 nan 0.000 0.439 178 F N 0.989 120.977 119.950 0.064 0.000 2.043 178 F HA -0.255 4.272 4.527 0.000 0.000 0.297 178 F C 1.991 177.857 175.800 0.109 0.000 1.121 178 F CA 2.262 60.306 58.000 0.073 0.000 1.199 178 F CB -0.884 38.132 39.000 0.025 0.000 0.968 178 F HN 0.034 nan 8.300 nan 0.000 0.478 179 S N 0.064 115.726 115.700 -0.063 0.000 2.374 179 S HA -0.340 4.128 4.470 -0.002 0.000 0.227 179 S C 2.000 176.466 174.600 -0.224 0.000 1.037 179 S CA 1.583 59.656 58.200 -0.212 0.000 1.024 179 S CB -0.667 62.232 63.200 -0.502 0.000 0.861 179 S HN 0.637 nan 8.310 nan 0.000 0.456 180 Q N 0.341 120.087 119.800 -0.091 0.000 2.030 180 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 180 Q C 2.033 178.046 176.000 0.023 0.000 0.986 180 Q CA 1.417 57.286 55.803 0.109 0.000 0.843 180 Q CB -0.160 28.711 28.738 0.221 0.000 0.904 180 Q HN 0.395 nan 8.270 nan 0.000 0.420 181 I N 0.304 120.858 120.570 -0.027 0.000 2.226 181 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 181 I C 2.239 178.275 176.117 -0.134 0.000 1.100 181 I CA 1.260 62.527 61.300 -0.055 0.000 1.374 181 I CB -1.216 36.771 38.000 -0.021 0.000 1.057 181 I HN 0.284 nan 8.210 nan 0.000 0.413 182 F N 1.428 121.123 119.950 -0.425 0.000 2.102 182 F HA -0.190 4.338 4.527 0.002 0.000 0.298 182 F C 2.438 178.024 175.800 -0.356 0.000 1.105 182 F CA 1.553 59.275 58.000 -0.464 0.000 1.239 182 F CB -0.126 38.431 39.000 -0.739 0.000 0.991 182 F HN -0.097 nan 8.300 nan 0.000 0.474 183 L N -0.148 120.995 121.223 -0.133 0.000 2.141 183 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 183 L C 2.318 179.114 176.870 -0.124 0.000 1.094 183 L CA 1.343 56.079 54.840 -0.173 0.000 0.763 183 L CB -0.879 41.178 42.059 -0.004 0.000 0.908 183 L HN 0.289 nan 8.230 nan 0.000 0.437 184 N N 0.563 119.217 118.700 -0.076 0.000 2.289 184 N HA -0.138 4.600 4.740 -0.002 0.000 0.184 184 N C 1.723 177.164 175.510 -0.116 0.000 1.016 184 N CA 1.283 54.303 53.050 -0.050 0.000 0.872 184 N CB 0.135 38.612 38.487 -0.015 0.000 0.973 184 N HN 0.339 nan 8.380 nan 0.000 0.433 185 G N 0.610 109.280 108.800 -0.216 0.000 2.551 185 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.216 185 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.216 185 G C 1.666 176.379 174.900 -0.311 0.000 1.137 185 G CA -0.126 44.817 45.100 -0.263 0.000 0.798 185 G HN 0.200 nan 8.290 nan 0.000 0.536 186 L N 1.461 122.461 121.223 -0.371 0.000 2.156 186 L HA 0.049 4.388 4.340 -0.002 0.000 0.208 186 L C 2.254 179.017 176.870 -0.177 0.000 1.095 186 L CA 0.542 55.168 54.840 -0.357 0.000 0.770 186 L CB -0.458 41.308 42.059 -0.489 0.000 0.914 186 L HN 0.336 nan 8.230 nan 0.000 0.439 187 S N 0.000 115.641 115.700 -0.098 0.000 2.498 187 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 187 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 187 S CB 0.000 63.214 63.200 0.022 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517