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 1f4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.084 0.000 0.988 2 K CA 0.000 56.338 56.287 0.085 0.000 0.838 2 K CB 0.000 32.534 32.500 0.056 0.000 1.064 3 Q N 0.221 120.080 119.800 0.099 0.000 2.124 3 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 3 Q C 1.685 177.753 176.000 0.114 0.000 0.977 3 Q CA 2.066 57.904 55.803 0.057 0.000 0.850 3 Q CB -0.504 28.178 28.738 -0.094 0.000 0.901 3 Q HN 0.460 nan 8.270 nan 0.000 0.429 4 Y N 0.864 121.205 120.300 0.070 0.000 2.145 4 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 4 Y C 1.601 177.477 175.900 -0.041 0.000 1.145 4 Y CA 1.346 59.443 58.100 -0.004 0.000 1.148 4 Y CB -0.076 38.367 38.460 -0.029 0.000 0.981 4 Y HN 0.035 nan 8.280 nan 0.000 0.507 5 L N -0.117 121.117 121.223 0.018 0.000 2.093 5 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 5 L C 2.285 179.087 176.870 -0.112 0.000 1.085 5 L CA 1.583 56.380 54.840 -0.071 0.000 0.755 5 L CB -0.593 41.481 42.059 0.025 0.000 0.904 5 L HN 0.269 nan 8.230 nan 0.000 0.435 6 E N 0.192 120.356 120.200 -0.060 0.000 2.110 6 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 6 E C 2.115 178.649 176.600 -0.109 0.000 0.988 6 E CA 1.063 57.433 56.400 -0.050 0.000 0.804 6 E CB -0.126 29.573 29.700 -0.000 0.000 0.745 6 E HN 0.265 nan 8.360 nan 0.000 0.458 7 L N 0.604 121.717 121.223 -0.183 0.000 2.056 7 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 7 L C 2.122 178.779 176.870 -0.355 0.000 1.078 7 L CA 1.645 56.269 54.840 -0.361 0.000 0.749 7 L CB -0.276 41.502 42.059 -0.468 0.000 0.901 7 L HN 0.136 nan 8.230 nan 0.000 0.433 8 M N -1.099 118.266 119.600 -0.391 0.000 2.080 8 M HA -0.270 4.209 4.480 -0.000 0.000 0.260 8 M C 2.368 178.553 176.300 -0.192 0.000 1.068 8 M CA 2.150 57.265 55.300 -0.308 0.000 1.109 8 M CB -0.396 32.029 32.600 -0.291 0.000 1.342 8 M HN 0.356 nan 8.290 nan 0.000 0.405 9 Q N 0.728 120.439 119.800 -0.149 0.000 2.124 9 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 9 Q C 1.812 177.766 176.000 -0.076 0.000 0.977 9 Q CA 1.773 57.525 55.803 -0.086 0.000 0.850 9 Q CB -0.166 28.540 28.738 -0.052 0.000 0.901 9 Q HN 0.356 nan 8.270 nan 0.000 0.429 10 K N -0.957 119.384 120.400 -0.098 0.000 2.057 10 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 10 K C 1.803 178.356 176.600 -0.078 0.000 1.049 10 K CA 1.486 57.726 56.287 -0.077 0.000 0.931 10 K CB -0.058 32.388 32.500 -0.090 0.000 0.714 10 K HN 0.150 nan 8.250 nan 0.000 0.440 11 V N 1.811 121.655 119.914 -0.116 0.000 2.343 11 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 11 V C 2.327 178.386 176.094 -0.058 0.000 1.051 11 V CA 1.588 63.837 62.300 -0.085 0.000 1.036 11 V CB -0.390 31.370 31.823 -0.105 0.000 0.654 11 V HN 0.326 nan 8.190 nan 0.000 0.451 12 L N -0.212 120.969 121.223 -0.069 0.000 2.017 12 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 12 L C 2.412 179.274 176.870 -0.014 0.000 1.073 12 L CA 1.694 56.508 54.840 -0.044 0.000 0.745 12 L CB -0.749 41.279 42.059 -0.052 0.000 0.894 12 L HN 0.339 nan 8.230 nan 0.000 0.432 13 D N -0.075 120.315 120.400 -0.016 0.000 2.144 13 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 13 D C 1.525 177.824 176.300 -0.001 0.000 0.978 13 D CA 1.328 55.327 54.000 -0.002 0.000 0.833 13 D CB 0.069 40.867 40.800 -0.003 0.000 0.961 13 D HN 0.584 nan 8.370 nan 0.000 0.470 14 E N -0.155 120.041 120.200 -0.005 0.000 2.676 14 E HA 0.278 4.628 4.350 -0.000 0.000 0.222 14 E C 0.938 177.542 176.600 0.007 0.000 0.968 14 E CA -0.312 56.091 56.400 0.004 0.000 1.090 14 E CB 0.467 30.172 29.700 0.010 0.000 1.066 14 E HN -0.039 nan 8.360 nan 0.000 0.496 15 G N 1.296 110.095 108.800 -0.002 0.000 2.544 15 G HA2 0.194 4.154 3.960 -0.000 0.000 0.242 15 G HA3 0.194 4.154 3.960 -0.000 0.000 0.242 15 G C -0.428 174.476 174.900 0.006 0.000 1.247 15 G CA 0.134 45.236 45.100 0.005 0.000 0.840 15 G HN 0.037 nan 8.290 nan 0.000 0.578 16 T N 0.165 114.726 114.554 0.010 0.000 2.895 16 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 16 T C 0.220 174.916 174.700 -0.006 0.000 1.014 16 T CA -0.471 61.632 62.100 0.004 0.000 1.037 16 T CB 0.947 69.820 68.868 0.008 0.000 1.006 16 T HN 0.492 nan 8.240 nan 0.000 0.468 17 Q N 2.970 122.765 119.800 -0.009 0.000 2.244 17 Q HA 0.217 4.557 4.340 -0.000 0.000 0.278 17 Q C -0.601 175.385 176.000 -0.023 0.000 1.093 17 Q CA 0.608 56.402 55.803 -0.015 0.000 0.916 17 Q CB 0.371 29.104 28.738 -0.009 0.000 1.159 17 Q HN 0.403 nan 8.270 nan 0.000 0.384 18 K N 2.914 123.290 120.400 -0.039 0.000 2.553 18 K HA 0.273 4.593 4.320 -0.000 0.000 0.250 18 K C -1.289 175.269 176.600 -0.069 0.000 0.953 18 K CA -0.528 55.730 56.287 -0.049 0.000 0.800 18 K CB 1.251 33.718 32.500 -0.055 0.000 1.243 18 K HN 0.524 nan 8.250 nan 0.000 0.435 19 N N 1.770 120.445 118.700 -0.041 0.000 2.483 19 N HA 0.087 4.827 4.740 -0.000 0.000 0.269 19 N C -0.780 174.712 175.510 -0.030 0.000 1.209 19 N CA -0.501 52.536 53.050 -0.021 0.000 0.969 19 N CB 0.705 39.196 38.487 0.006 0.000 1.173 19 N HN 0.605 nan 8.380 nan 0.000 0.475 20 D N -0.295 120.119 120.400 0.022 0.000 2.529 20 D HA 0.120 4.760 4.640 -0.000 0.000 0.273 20 D C 0.714 177.055 176.300 0.069 0.000 1.197 20 D CA -0.526 53.502 54.000 0.046 0.000 1.070 20 D CB 0.615 41.509 40.800 0.157 0.000 1.134 20 D HN 0.381 nan 8.370 nan 0.000 0.590 21 R N -0.960 119.593 120.500 0.090 0.000 2.127 21 R HA -0.109 4.230 4.340 -0.000 0.000 0.238 21 R C 1.702 178.051 176.300 0.080 0.000 1.134 21 R CA 1.705 57.857 56.100 0.087 0.000 0.975 21 R CB -0.383 29.984 30.300 0.112 0.000 0.865 21 R HN 0.552 nan 8.270 nan 0.000 0.447 22 T N -1.390 113.217 114.554 0.089 0.000 2.777 22 T HA 0.016 4.365 4.350 -0.000 0.000 0.266 22 T C 1.232 175.962 174.700 0.050 0.000 1.040 22 T CA 1.480 63.619 62.100 0.065 0.000 1.141 22 T CB 0.015 68.916 68.868 0.055 0.000 0.868 22 T HN 0.621 nan 8.240 nan 0.000 0.444 23 G N 0.587 109.421 108.800 0.058 0.000 2.227 23 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.168 23 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.168 23 G C 0.237 175.169 174.900 0.052 0.000 1.006 23 G CA -0.096 45.030 45.100 0.044 0.000 0.684 23 G HN 0.489 nan 8.290 nan 0.000 0.489 24 T N 1.873 116.475 114.554 0.079 0.000 2.834 24 T HA 0.524 4.874 4.350 -0.000 0.000 0.298 24 T C 1.082 175.867 174.700 0.143 0.000 0.966 24 T CA 0.478 62.642 62.100 0.107 0.000 1.141 24 T CB 1.558 70.491 68.868 0.107 0.000 0.905 24 T HN 0.948 nan 8.240 nan 0.000 0.535 25 G N 2.287 111.140 108.800 0.089 0.000 2.569 25 G HA2 0.513 4.473 3.960 -0.000 0.000 0.249 25 G HA3 0.513 4.473 3.960 -0.000 0.000 0.249 25 G C 0.104 175.007 174.900 0.005 0.000 1.216 25 G CA -0.442 44.679 45.100 0.035 0.000 0.845 25 G HN 0.891 nan 8.290 nan 0.000 0.568 26 T N -1.643 112.855 114.554 -0.092 0.000 2.864 26 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 26 T C -0.639 174.003 174.700 -0.097 0.000 1.166 26 T CA -0.921 61.068 62.100 -0.185 0.000 1.007 26 T CB 1.397 70.017 68.868 -0.413 0.000 1.219 26 T HN 0.348 nan 8.240 nan 0.000 0.506 27 L N 1.911 123.089 121.223 -0.074 0.000 2.295 27 L HA 0.732 5.072 4.340 -0.000 0.000 0.285 27 L C 0.069 176.934 176.870 -0.008 0.000 1.035 27 L CA -0.637 54.182 54.840 -0.034 0.000 0.806 27 L CB 1.757 43.799 42.059 -0.028 0.000 1.214 27 L HN 0.902 nan 8.230 nan 0.000 0.426 28 S N 4.228 119.936 115.700 0.012 0.000 2.540 28 S HA 0.753 5.222 4.470 -0.000 0.000 0.275 28 S C -0.798 173.844 174.600 0.071 0.000 1.123 28 S CA -0.680 57.557 58.200 0.061 0.000 0.907 28 S CB 1.389 64.618 63.200 0.047 0.000 1.081 28 S HN 0.496 nan 8.310 nan 0.000 0.476 29 I N 0.720 121.347 120.570 0.096 0.000 2.957 29 I HA 0.803 4.973 4.170 -0.000 0.000 0.310 29 I C -1.517 174.727 176.117 0.211 0.000 1.063 29 I CA -1.107 60.261 61.300 0.113 0.000 1.033 29 I CB 1.849 39.885 38.000 0.059 0.000 1.230 29 I HN 0.592 nan 8.210 nan 0.000 0.447 30 F N 2.930 122.900 119.950 0.034 0.000 2.477 30 F HA 0.770 5.297 4.527 -0.000 0.000 0.335 30 F C 0.215 176.033 175.800 0.030 0.000 1.130 30 F CA -0.279 57.741 58.000 0.033 0.000 0.948 30 F CB 1.261 40.278 39.000 0.029 0.000 1.154 30 F HN 0.960 nan 8.300 nan 0.000 0.439 31 G N 4.090 112.564 108.800 -0.543 0.000 3.436 31 G HA2 0.146 4.105 3.960 -0.000 0.000 0.685 31 G HA3 0.146 4.105 3.960 -0.000 0.000 0.685 31 G C -1.739 173.084 174.900 -0.130 0.000 1.039 31 G CA -0.347 44.472 45.100 -0.468 0.000 0.879 31 G HN 1.316 nan 8.290 nan 0.000 0.478 32 H N 0.605 119.526 119.070 -0.248 0.000 3.042 32 H HA 0.785 5.341 4.556 -0.000 0.000 0.346 32 H C -0.756 174.488 175.328 -0.139 0.000 1.294 32 H CA -0.282 55.704 56.048 -0.103 0.000 1.141 32 H CB 2.083 31.883 29.762 0.064 0.000 1.872 32 H HN 0.790 nan 8.280 nan 0.000 0.541 33 Q N 3.539 123.005 119.800 -0.557 0.000 2.309 33 Q HA 0.553 4.893 4.340 -0.000 0.000 0.273 33 Q C -1.776 174.035 176.000 -0.314 0.000 1.040 33 Q CA -0.789 54.819 55.803 -0.325 0.000 0.834 33 Q CB 1.862 30.412 28.738 -0.314 0.000 1.345 33 Q HN 0.687 nan 8.270 nan 0.000 0.414 34 M N 2.228 121.763 119.600 -0.109 0.000 2.572 34 M HA 0.599 5.079 4.480 -0.000 0.000 0.299 34 M C -1.048 175.027 176.300 -0.375 0.000 1.205 34 M CA -0.788 54.377 55.300 -0.225 0.000 0.876 34 M CB 2.925 35.434 32.600 -0.153 0.000 1.728 34 M HN 0.523 nan 8.290 nan 0.000 0.458 35 R N 1.431 121.599 120.500 -0.553 0.000 2.575 35 R HA 0.669 5.009 4.340 -0.000 0.000 0.293 35 R C -2.198 173.724 176.300 -0.629 0.000 0.983 35 R CA -0.373 55.459 56.100 -0.447 0.000 0.887 35 R CB 1.429 31.577 30.300 -0.253 0.000 1.184 35 R HN 0.608 nan 8.270 nan 0.000 0.445 36 F N 2.994 122.948 119.950 0.008 0.000 2.403 36 F HA 0.295 4.822 4.527 -0.000 0.000 0.355 36 F C 0.404 176.239 175.800 0.059 0.000 1.119 36 F CA -0.969 57.060 58.000 0.048 0.000 1.007 36 F CB 1.456 40.511 39.000 0.093 0.000 1.194 36 F HN 0.388 nan 8.300 nan 0.000 0.443 37 N N 4.330 123.126 118.700 0.161 0.000 2.405 37 N HA 0.118 4.858 4.740 -0.000 0.000 0.260 37 N C 0.770 176.372 175.510 0.155 0.000 1.152 37 N CA 0.179 53.306 53.050 0.128 0.000 0.948 37 N CB 0.728 39.262 38.487 0.079 0.000 1.111 37 N HN 0.752 nan 8.380 nan 0.000 0.485 38 L N 2.611 123.927 121.223 0.154 0.000 2.362 38 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 38 L C 1.901 178.866 176.870 0.159 0.000 1.134 38 L CA 0.775 55.710 54.840 0.160 0.000 0.807 38 L CB -0.105 42.023 42.059 0.115 0.000 0.927 38 L HN 0.590 nan 8.230 nan 0.000 0.447 39 Q N -0.347 119.522 119.800 0.116 0.000 2.378 39 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 39 Q C 1.212 177.277 176.000 0.109 0.000 0.954 39 Q CA 0.722 56.589 55.803 0.108 0.000 0.901 39 Q CB 0.242 29.028 28.738 0.079 0.000 0.981 39 Q HN 0.408 nan 8.270 nan 0.000 0.483 40 D N -0.565 119.902 120.400 0.111 0.000 2.347 40 D HA 0.105 4.744 4.640 -0.000 0.000 0.215 40 D C 0.515 176.884 176.300 0.115 0.000 0.976 40 D CA 1.009 55.070 54.000 0.102 0.000 0.884 40 D CB 0.604 41.463 40.800 0.099 0.000 0.915 40 D HN 0.295 nan 8.370 nan 0.000 0.526 41 G N -0.006 108.879 108.800 0.142 0.000 2.317 41 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.445 41 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.445 41 G C -1.412 173.587 174.900 0.164 0.000 1.486 41 G CA -1.150 44.042 45.100 0.153 0.000 0.991 41 G HN 0.021 nan 8.290 nan 0.000 0.660 42 F N 3.357 123.322 119.950 0.025 0.000 2.506 42 F HA 0.515 5.042 4.527 -0.000 0.000 0.371 42 F C -1.182 174.569 175.800 -0.083 0.000 1.078 42 F CA -1.761 56.217 58.000 -0.036 0.000 1.195 42 F CB 1.309 40.229 39.000 -0.133 0.000 1.099 42 F HN 0.197 nan 8.300 nan 0.000 0.548 43 P HA 0.053 nan 4.420 nan 0.000 0.226 43 P C -0.822 176.114 177.300 -0.607 0.000 1.783 43 P CA -0.004 62.745 63.100 -0.586 0.000 0.980 43 P CB 0.115 31.355 31.700 -0.766 0.000 1.967 44 L N 2.798 123.830 121.223 -0.319 0.000 2.265 44 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 44 L C 0.032 176.787 176.870 -0.191 0.000 1.033 44 L CA -0.686 53.994 54.840 -0.267 0.000 0.814 44 L CB 1.313 43.231 42.059 -0.234 0.000 1.203 44 L HN -0.137 nan 8.230 nan 0.000 0.423 45 V N 4.699 124.431 119.914 -0.303 0.000 2.726 45 V HA -0.082 4.038 4.120 -0.000 0.000 0.304 45 V C 1.539 177.634 176.094 0.001 0.000 1.115 45 V CA 1.422 63.561 62.300 -0.269 0.000 1.264 45 V CB 0.484 31.968 31.823 -0.565 0.000 0.867 45 V HN 1.023 nan 8.190 nan 0.000 0.498 46 T N -0.723 113.857 114.554 0.044 0.000 3.001 46 T HA -0.044 4.306 4.350 -0.000 0.000 0.251 46 T C 1.405 176.147 174.700 0.071 0.000 1.040 46 T CA 0.483 62.641 62.100 0.097 0.000 0.985 46 T CB -0.053 68.877 68.868 0.105 0.000 1.011 46 T HN 0.781 nan 8.240 nan 0.000 0.509 47 T N 0.340 114.896 114.554 0.004 0.000 3.160 47 T HA 0.197 4.546 4.350 -0.000 0.000 0.257 47 T C 0.388 175.054 174.700 -0.056 0.000 1.147 47 T CA -0.171 61.888 62.100 -0.068 0.000 1.064 47 T CB -0.591 68.216 68.868 -0.102 0.000 0.949 47 T HN 0.799 nan 8.240 nan 0.000 0.526 48 K N -0.147 120.222 120.400 -0.051 0.000 2.562 48 K HA 0.426 4.745 4.320 -0.000 0.000 0.267 48 K C -1.194 175.360 176.600 -0.077 0.000 0.938 48 K CA -1.138 55.116 56.287 -0.056 0.000 0.840 48 K CB 1.676 34.122 32.500 -0.090 0.000 1.390 48 K HN -0.043 nan 8.250 nan 0.000 0.428 49 R N 2.123 122.575 120.500 -0.080 0.000 2.401 49 R HA 0.207 4.547 4.340 -0.000 0.000 0.299 49 R C -1.208 175.007 176.300 -0.142 0.000 1.064 49 R CA -0.152 55.886 56.100 -0.102 0.000 1.000 49 R CB 0.300 30.505 30.300 -0.157 0.000 0.973 49 R HN 0.686 nan 8.270 nan 0.000 0.438 50 C N 5.027 124.305 119.300 -0.036 0.000 2.345 50 C HA 0.419 4.879 4.460 -0.000 0.000 0.323 50 C C -0.470 174.505 174.990 -0.024 0.000 1.276 50 C CA -0.892 58.071 59.018 -0.092 0.000 1.543 50 C CB 0.675 28.253 27.740 -0.271 0.000 2.211 50 C HN 0.759 nan 8.230 nan 0.000 0.493 51 H N 2.900 122.139 119.070 0.282 0.000 2.502 51 H HA 0.293 4.849 4.556 -0.000 0.000 0.327 51 H C 0.521 175.942 175.328 0.155 0.000 1.099 51 H CA 0.001 56.152 56.048 0.171 0.000 1.323 51 H CB 1.386 31.213 29.762 0.109 0.000 1.450 51 H HN 0.635 nan 8.280 nan 0.000 0.502 52 L N 1.953 123.284 121.223 0.181 0.000 2.693 52 L HA 0.132 4.472 4.340 -0.000 0.000 0.235 52 L C 2.493 179.404 176.870 0.069 0.000 1.127 52 L CA 0.095 54.980 54.840 0.076 0.000 0.914 52 L CB 0.075 42.099 42.059 -0.058 0.000 1.193 52 L HN 0.516 nan 8.230 nan 0.000 0.502 53 R N 0.469 121.061 120.500 0.153 0.000 2.112 53 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 53 R C 2.230 178.680 176.300 0.250 0.000 1.137 53 R CA 2.240 58.514 56.100 0.290 0.000 0.944 53 R CB -0.030 30.393 30.300 0.205 0.000 0.857 53 R HN 0.183 nan 8.270 nan 0.000 0.435 54 S N 0.395 116.147 115.700 0.086 0.000 2.382 54 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 54 S C 1.854 176.463 174.600 0.015 0.000 1.027 54 S CA 0.918 59.134 58.200 0.026 0.000 0.991 54 S CB -0.114 63.018 63.200 -0.113 0.000 0.823 54 S HN 0.256 nan 8.310 nan 0.000 0.469 55 I N 1.590 122.139 120.570 -0.036 0.000 2.252 55 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 55 I C 2.073 178.155 176.117 -0.059 0.000 1.102 55 I CA 1.132 62.400 61.300 -0.054 0.000 1.385 55 I CB -1.235 36.749 38.000 -0.027 0.000 1.064 55 I HN 0.272 nan 8.210 nan 0.000 0.414 56 I N -0.131 120.397 120.570 -0.069 0.000 2.179 56 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 56 I C 2.697 178.834 176.117 0.033 0.000 1.088 56 I CA 1.228 62.424 61.300 -0.173 0.000 1.357 56 I CB -0.599 37.181 38.000 -0.366 0.000 1.051 56 I HN 0.257 nan 8.210 nan 0.000 0.409 57 H N 0.280 119.488 119.070 0.230 0.000 2.387 57 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 57 H C 2.109 177.567 175.328 0.217 0.000 1.090 57 H CA 1.605 57.827 56.048 0.289 0.000 1.332 57 H CB -0.161 29.666 29.762 0.108 0.000 1.386 57 H HN 0.457 nan 8.280 nan 0.000 0.516 58 E N 0.562 120.851 120.200 0.147 0.000 2.077 58 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 58 E C 2.244 178.713 176.600 -0.218 0.000 0.989 58 E CA 0.726 57.094 56.400 -0.053 0.000 0.800 58 E CB -0.015 29.590 29.700 -0.158 0.000 0.746 58 E HN 0.164 nan 8.360 nan 0.000 0.452 59 L N 0.991 122.152 121.223 -0.105 0.000 2.046 59 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 59 L C 2.177 179.148 176.870 0.169 0.000 1.077 59 L CA 1.470 56.329 54.840 0.032 0.000 0.747 59 L CB -0.390 41.665 42.059 -0.007 0.000 0.896 59 L HN 0.210 nan 8.230 nan 0.000 0.432 60 L N -2.098 119.233 121.223 0.181 0.000 2.046 60 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 60 L C 2.396 179.375 176.870 0.180 0.000 1.077 60 L CA 1.656 56.629 54.840 0.222 0.000 0.747 60 L CB -0.830 41.389 42.059 0.265 0.000 0.896 60 L HN 0.529 nan 8.230 nan 0.000 0.432 61 W N 0.572 121.837 121.300 -0.058 0.000 2.381 61 W HA -0.189 4.471 4.660 -0.000 0.000 0.301 61 W C 2.227 178.744 176.519 -0.004 0.000 1.205 61 W CA 1.047 58.319 57.345 -0.123 0.000 1.285 61 W CB -0.294 29.154 29.460 -0.020 0.000 1.133 61 W HN -0.037 nan 8.180 nan 0.000 0.521 62 F N 0.677 120.592 119.950 -0.059 0.000 2.134 62 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 62 F C 2.282 177.993 175.800 -0.148 0.000 1.097 62 F CA 1.404 59.143 58.000 -0.434 0.000 1.264 62 F CB -1.472 37.141 39.000 -0.644 0.000 1.001 62 F HN -0.139 nan 8.300 nan 0.000 0.479 63 L N -0.728 120.713 121.223 0.363 0.000 2.201 63 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 63 L C 2.376 179.470 176.870 0.373 0.000 1.105 63 L CA 0.873 56.024 54.840 0.519 0.000 0.775 63 L CB -0.539 41.835 42.059 0.526 0.000 0.913 63 L HN 0.100 nan 8.230 nan 0.000 0.440 64 Q N 0.267 120.161 119.800 0.156 0.000 2.297 64 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 64 Q C 1.593 177.544 176.000 -0.081 0.000 0.962 64 Q CA 1.163 56.971 55.803 0.008 0.000 0.879 64 Q CB 0.010 28.721 28.738 -0.045 0.000 0.947 64 Q HN 0.456 nan 8.270 nan 0.000 0.462 65 G N -0.085 108.650 108.800 -0.109 0.000 2.175 65 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 65 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 65 G C -0.215 174.531 174.900 -0.257 0.000 0.982 65 G CA 0.180 45.195 45.100 -0.142 0.000 0.641 65 G HN 0.435 nan 8.290 nan 0.000 0.527 66 D N 0.941 121.122 120.400 -0.366 0.000 2.351 66 D HA 0.499 5.139 4.640 -0.000 0.000 0.251 66 D C 1.696 177.597 176.300 -0.666 0.000 1.137 66 D CA 0.885 54.660 54.000 -0.375 0.000 0.879 66 D CB 1.026 41.664 40.800 -0.270 0.000 1.181 66 D HN 0.350 nan 8.370 nan 0.000 0.448 67 T N 0.079 114.453 114.554 -0.299 0.000 3.040 67 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 67 T C 0.660 175.463 174.700 0.170 0.000 1.005 67 T CA -0.661 61.300 62.100 -0.232 0.000 0.906 67 T CB -0.039 68.697 68.868 -0.221 0.000 1.082 67 T HN 0.276 nan 8.240 nan 0.000 0.531 68 N N 2.205 121.044 118.700 0.232 0.000 2.499 68 N HA 0.199 4.939 4.740 -0.000 0.000 0.281 68 N C 1.079 176.823 175.510 0.390 0.000 1.098 68 N CA -0.395 52.803 53.050 0.247 0.000 0.979 68 N CB 1.342 39.921 38.487 0.153 0.000 1.121 68 N HN 0.506 nan 8.380 nan 0.000 0.466 69 I N 1.048 121.751 120.570 0.220 0.000 3.646 69 I HA 0.114 4.284 4.170 -0.000 0.000 0.301 69 I C 1.601 177.735 176.117 0.028 0.000 1.276 69 I CA 0.035 61.359 61.300 0.039 0.000 1.254 69 I CB -0.121 37.863 38.000 -0.026 0.000 1.020 69 I HN 0.381 nan 8.210 nan 0.000 0.473 70 A N 1.805 124.690 122.820 0.109 0.000 1.917 70 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 70 A C 2.268 179.900 177.584 0.080 0.000 1.182 70 A CA 2.047 54.146 52.037 0.104 0.000 0.633 70 A CB -1.121 17.945 19.000 0.110 0.000 0.819 70 A HN 0.733 nan 8.150 nan 0.000 0.448 71 Y N 0.568 120.879 120.300 0.017 0.000 2.165 71 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 71 Y C 1.897 177.693 175.900 -0.174 0.000 1.155 71 Y CA 1.936 60.023 58.100 -0.021 0.000 1.164 71 Y CB -0.318 38.211 38.460 0.115 0.000 0.978 71 Y HN 0.226 nan 8.280 nan 0.000 0.513 72 L N -0.640 120.353 121.223 -0.382 0.000 2.046 72 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 72 L C 2.691 179.327 176.870 -0.390 0.000 1.077 72 L CA 1.844 56.358 54.840 -0.544 0.000 0.747 72 L CB -0.975 40.756 42.059 -0.547 0.000 0.896 72 L HN 0.401 nan 8.230 nan 0.000 0.432 73 H N 0.561 119.445 119.070 -0.309 0.000 2.387 73 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 73 H C 1.999 177.175 175.328 -0.253 0.000 1.090 73 H CA 1.538 57.446 56.048 -0.232 0.000 1.332 73 H CB 0.350 30.030 29.762 -0.137 0.000 1.386 73 H HN 0.431 nan 8.280 nan 0.000 0.516 74 E N -0.013 119.981 120.200 -0.342 0.000 2.160 74 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 74 E C 1.184 177.509 176.600 -0.459 0.000 0.991 74 E CA 0.790 56.976 56.400 -0.357 0.000 0.810 74 E CB 0.106 29.654 29.700 -0.253 0.000 0.742 74 E HN 0.473 nan 8.360 nan 0.000 0.466 75 N N 0.640 118.972 118.700 -0.613 0.000 2.214 75 N HA -0.015 4.725 4.740 -0.000 0.000 0.214 75 N C -0.274 174.910 175.510 -0.542 0.000 1.132 75 N CA 0.019 52.658 53.050 -0.684 0.000 0.856 75 N CB 0.579 38.323 38.487 -1.239 0.000 1.020 75 N HN 0.041 nan 8.380 nan 0.000 0.509 76 N N 0.663 119.099 118.700 -0.440 0.000 2.725 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 76 N C -1.374 173.986 175.510 -0.250 0.000 1.031 76 N CA 0.257 53.126 53.050 -0.303 0.000 0.720 76 N CB -1.301 37.038 38.487 -0.247 0.000 0.930 76 N HN -0.078 nan 8.380 nan 0.000 0.543 77 V N 1.146 120.888 119.914 -0.286 0.000 2.350 77 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 77 V C 1.400 177.411 176.094 -0.138 0.000 1.028 77 V CA 0.311 62.476 62.300 -0.225 0.000 0.860 77 V CB 1.376 33.021 31.823 -0.296 0.000 0.990 77 V HN 0.522 nan 8.190 nan 0.000 0.453 78 T N 0.950 115.448 114.554 -0.093 0.000 3.129 78 T HA 0.153 4.503 4.350 -0.000 0.000 0.267 78 T C 1.348 176.021 174.700 -0.045 0.000 1.018 78 T CA 0.201 62.270 62.100 -0.051 0.000 0.903 78 T CB -0.282 68.558 68.868 -0.047 0.000 1.067 78 T HN 0.598 nan 8.240 nan 0.000 0.549 79 I N -3.481 117.047 120.570 -0.070 0.000 2.756 79 I HA 0.197 4.367 4.170 -0.000 0.000 0.262 79 I C 1.491 177.535 176.117 -0.122 0.000 1.225 79 I CA 0.656 61.882 61.300 -0.123 0.000 1.472 79 I CB -0.452 37.427 38.000 -0.201 0.000 1.094 79 I HN 0.181 nan 8.210 nan 0.000 0.454 80 W N 1.446 122.760 121.300 0.023 0.000 3.220 80 W HA 0.167 4.826 4.660 -0.000 0.000 0.328 80 W C 1.605 178.215 176.519 0.153 0.000 1.205 80 W CA -0.299 57.153 57.345 0.179 0.000 1.773 80 W CB 0.129 29.636 29.460 0.077 0.000 1.086 80 W HN 0.050 nan 8.180 nan 0.000 0.622 81 D N 0.977 121.487 120.400 0.184 0.000 2.133 81 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 81 D C 1.965 178.274 176.300 0.015 0.000 0.997 81 D CA 2.011 56.053 54.000 0.069 0.000 0.840 81 D CB -0.490 40.297 40.800 -0.022 0.000 0.947 81 D HN 0.470 nan 8.370 nan 0.000 0.452 82 E N -0.764 119.368 120.200 -0.113 0.000 2.338 82 E HA -0.165 4.184 4.350 -0.000 0.000 0.197 82 E C 1.376 177.718 176.600 -0.429 0.000 1.007 82 E CA 0.661 56.861 56.400 -0.333 0.000 0.849 82 E CB -0.506 28.880 29.700 -0.523 0.000 0.774 82 E HN 0.471 nan 8.360 nan 0.000 0.506 83 W N 1.279 122.668 121.300 0.150 0.000 2.996 83 W HA 0.428 5.088 4.660 -0.000 0.000 0.270 83 W C 0.779 177.410 176.519 0.186 0.000 1.280 83 W CA -0.184 57.282 57.345 0.200 0.000 1.549 83 W CB 0.507 30.189 29.460 0.370 0.000 1.079 83 W HN 0.012 nan 8.180 nan 0.000 0.629 84 A N 1.954 124.980 122.820 0.344 0.000 2.371 84 A HA 0.290 4.610 4.320 -0.000 0.000 0.257 84 A C 0.224 177.889 177.584 0.134 0.000 1.089 84 A CA -0.307 51.872 52.037 0.235 0.000 0.794 84 A CB 0.046 19.158 19.000 0.188 0.000 1.029 84 A HN 0.204 nan 8.150 nan 0.000 0.488 85 D N 0.768 121.235 120.400 0.111 0.000 2.440 85 D HA 0.085 4.725 4.640 -0.000 0.000 0.269 85 D C 0.791 177.114 176.300 0.038 0.000 1.249 85 D CA -0.223 53.818 54.000 0.068 0.000 1.055 85 D CB 0.147 40.985 40.800 0.064 0.000 1.104 85 D HN 0.508 nan 8.370 nan 0.000 0.561 86 E N -0.452 119.761 120.200 0.022 0.000 2.118 86 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 86 E C 1.260 177.864 176.600 0.006 0.000 0.992 86 E CA 0.947 57.350 56.400 0.006 0.000 0.804 86 E CB -0.293 29.409 29.700 0.004 0.000 0.741 86 E HN 0.462 nan 8.360 nan 0.000 0.458 87 N N -0.243 118.468 118.700 0.018 0.000 2.461 87 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 87 N C 1.061 176.589 175.510 0.030 0.000 1.134 87 N CA 0.916 53.979 53.050 0.021 0.000 0.878 87 N CB 0.946 39.448 38.487 0.025 0.000 0.972 87 N HN 0.327 nan 8.380 nan 0.000 0.456 88 G N 0.816 109.637 108.800 0.035 0.000 2.157 88 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 88 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 88 G C -0.421 174.537 174.900 0.096 0.000 0.979 88 G CA -0.235 44.897 45.100 0.053 0.000 0.650 88 G HN 0.253 nan 8.290 nan 0.000 0.529 89 D N -0.146 120.306 120.400 0.085 0.000 2.302 89 D HA 0.501 5.141 4.640 -0.000 0.000 0.248 89 D C 1.426 177.795 176.300 0.115 0.000 1.094 89 D CA -0.146 53.907 54.000 0.089 0.000 0.897 89 D CB 1.368 42.201 40.800 0.055 0.000 1.200 89 D HN 0.169 nan 8.370 nan 0.000 0.429 90 L N 1.129 122.415 121.223 0.105 0.000 2.766 90 L HA 0.250 4.590 4.340 -0.000 0.000 0.242 90 L C 1.216 178.105 176.870 0.032 0.000 1.136 90 L CA -0.055 54.853 54.840 0.113 0.000 0.933 90 L CB 0.099 42.208 42.059 0.083 0.000 1.241 90 L HN 0.619 nan 8.230 nan 0.000 0.522 91 G N 1.669 110.468 108.800 -0.000 0.000 2.782 91 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.228 91 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.228 91 G C -2.561 172.277 174.900 -0.103 0.000 1.372 91 G CA -0.550 44.522 45.100 -0.047 0.000 0.862 91 G HN 0.022 nan 8.290 nan 0.000 0.547 92 P HA 0.339 nan 4.420 nan 0.000 0.218 92 P C 0.929 178.087 177.300 -0.236 0.000 1.793 92 P CA 0.374 63.370 63.100 -0.175 0.000 0.941 92 P CB -0.306 31.293 31.700 -0.168 0.000 1.919 93 V N -2.018 117.736 119.914 -0.266 0.000 3.641 93 V HA 0.058 4.178 4.120 -0.000 0.000 0.286 93 V C 1.547 177.413 176.094 -0.381 0.000 1.027 93 V CA -0.285 61.794 62.300 -0.369 0.000 1.032 93 V CB -0.906 30.703 31.823 -0.357 0.000 1.238 93 V HN 0.092 nan 8.190 nan 0.000 0.439 94 Y N 1.804 121.878 120.300 -0.376 0.000 2.044 94 Y HA -0.365 4.184 4.550 -0.000 0.000 0.212 94 Y C 2.711 178.132 175.900 -0.797 0.000 1.239 94 Y CA 3.114 60.826 58.100 -0.648 0.000 0.969 94 Y CB -1.866 35.886 38.460 -1.180 0.000 0.768 94 Y HN 0.812 nan 8.280 nan 0.000 0.544 95 G N -0.992 107.426 108.800 -0.638 0.000 2.505 95 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.220 95 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.220 95 G C 1.600 176.381 174.900 -0.199 0.000 1.145 95 G CA 1.623 46.432 45.100 -0.485 0.000 0.761 95 G HN 0.408 nan 8.290 nan 0.000 0.571 96 K N 0.081 120.360 120.400 -0.202 0.000 2.097 96 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 96 K C 2.538 179.164 176.600 0.042 0.000 1.049 96 K CA 1.343 57.578 56.287 -0.087 0.000 0.933 96 K CB -0.182 32.246 32.500 -0.120 0.000 0.717 96 K HN 0.230 nan 8.250 nan 0.000 0.442 97 Q N -0.731 119.109 119.800 0.066 0.000 2.123 97 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 97 Q C 1.932 178.232 176.000 0.501 0.000 0.966 97 Q CA 1.164 57.126 55.803 0.265 0.000 0.845 97 Q CB -0.465 28.418 28.738 0.241 0.000 0.907 97 Q HN 0.411 nan 8.270 nan 0.000 0.439 98 W N 1.401 122.815 121.300 0.189 0.000 2.358 98 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 98 W C 2.012 178.648 176.519 0.194 0.000 1.208 98 W CA 0.829 58.304 57.345 0.217 0.000 1.274 98 W CB -0.291 29.312 29.460 0.237 0.000 1.138 98 W HN 0.139 nan 8.180 nan 0.000 0.515 99 R N -1.308 119.423 120.500 0.384 0.000 2.254 99 R HA 0.332 4.672 4.340 -0.000 0.000 0.193 99 R C 0.671 177.085 176.300 0.189 0.000 0.929 99 R CA 0.958 57.203 56.100 0.243 0.000 1.038 99 R CB -0.161 30.219 30.300 0.134 0.000 1.009 99 R HN 0.030 nan 8.270 nan 0.000 0.512 100 A N 0.159 123.112 122.820 0.220 0.000 3.165 100 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 100 A C -0.895 176.886 177.584 0.328 0.000 0.935 100 A CA -0.655 51.535 52.037 0.255 0.000 1.100 100 A CB -0.207 18.878 19.000 0.142 0.000 1.260 100 A HN 0.322 nan 8.150 nan 0.000 0.532 101 W N 3.373 124.734 121.300 0.103 0.000 2.520 101 W HA 0.204 4.864 4.660 -0.000 0.000 0.337 101 W C -2.900 173.600 176.519 -0.032 0.000 1.406 101 W CA -1.081 56.291 57.345 0.045 0.000 1.318 101 W CB 0.514 29.998 29.460 0.039 0.000 1.338 101 W HN 0.284 nan 8.180 nan 0.000 0.570 102 P HA 0.106 nan 4.420 nan 0.000 0.281 102 P C -0.175 177.086 177.300 -0.065 0.000 1.252 102 P CA 0.182 63.146 63.100 -0.226 0.000 0.778 102 P CB 1.322 32.886 31.700 -0.226 0.000 0.895 103 T N 0.201 114.728 114.554 -0.044 0.000 2.948 103 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 103 T C -1.784 172.908 174.700 -0.013 0.000 1.019 103 T CA -2.088 60.052 62.100 0.066 0.000 1.013 103 T CB 0.475 69.385 68.868 0.071 0.000 1.117 103 T HN 0.077 nan 8.240 nan 0.000 0.533 104 P HA -0.025 nan 4.420 nan 0.000 0.218 104 P C 0.881 178.175 177.300 -0.010 0.000 1.149 104 P CA 0.922 64.020 63.100 -0.003 0.000 0.817 104 P CB -0.079 31.628 31.700 0.012 0.000 0.785 105 D N -1.641 118.755 120.400 -0.008 0.000 2.319 105 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 105 D C 1.286 177.576 176.300 -0.016 0.000 1.094 105 D CA 0.448 54.444 54.000 -0.008 0.000 0.856 105 D CB -0.769 40.030 40.800 -0.001 0.000 0.915 105 D HN 0.248 nan 8.370 nan 0.000 0.517 106 G N 0.390 109.164 108.800 -0.044 0.000 2.157 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 106 G C 0.286 175.142 174.900 -0.074 0.000 0.982 106 G CA -0.220 44.852 45.100 -0.048 0.000 0.650 106 G HN 0.437 nan 8.290 nan 0.000 0.527 107 R N -0.581 119.859 120.500 -0.099 0.000 2.543 107 R HA 0.620 4.960 4.340 -0.000 0.000 0.268 107 R C -0.619 175.516 176.300 -0.276 0.000 1.067 107 R CA -0.555 55.508 56.100 -0.061 0.000 1.142 107 R CB 0.475 30.772 30.300 -0.004 0.000 1.110 107 R HN 0.414 nan 8.270 nan 0.000 0.549 108 H N 0.750 119.864 119.070 0.073 0.000 2.708 108 H HA 0.268 4.824 4.556 -0.000 0.000 0.320 108 H C -0.567 174.826 175.328 0.109 0.000 0.991 108 H CA -0.513 55.592 56.048 0.095 0.000 1.243 108 H CB 0.847 30.642 29.762 0.054 0.000 1.446 108 H HN 0.152 nan 8.280 nan 0.000 0.502 109 I N 2.356 123.053 120.570 0.212 0.000 2.371 109 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 109 I C 0.517 176.732 176.117 0.164 0.000 1.028 109 I CA -0.658 60.727 61.300 0.142 0.000 1.345 109 I CB 0.852 38.877 38.000 0.042 0.000 1.407 109 I HN 0.645 nan 8.210 nan 0.000 0.501 110 D N 6.130 126.605 120.400 0.125 0.000 2.468 110 D HA 0.150 4.790 4.640 -0.000 0.000 0.218 110 D C 0.927 177.307 176.300 0.133 0.000 1.155 110 D CA -0.076 54.012 54.000 0.148 0.000 0.924 110 D CB 0.674 41.552 40.800 0.131 0.000 1.029 110 D HN 0.452 nan 8.370 nan 0.000 0.515 111 Q N 2.574 122.458 119.800 0.141 0.000 2.230 111 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 111 Q C 1.620 177.662 176.000 0.070 0.000 0.963 111 Q CA 0.562 56.400 55.803 0.058 0.000 0.866 111 Q CB 0.522 29.270 28.738 0.015 0.000 0.931 111 Q HN 0.586 nan 8.270 nan 0.000 0.452 112 I N 0.411 121.086 120.570 0.175 0.000 2.202 112 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 112 I C 2.089 178.291 176.117 0.141 0.000 1.091 112 I CA 1.475 62.882 61.300 0.178 0.000 1.368 112 I CB -1.256 36.965 38.000 0.369 0.000 1.058 112 I HN 0.173 nan 8.210 nan 0.000 0.410 113 T N 0.641 115.337 114.554 0.236 0.000 2.777 113 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 113 T C 1.917 176.662 174.700 0.074 0.000 1.040 113 T CA 1.947 64.154 62.100 0.177 0.000 1.141 113 T CB -0.307 68.708 68.868 0.245 0.000 0.868 113 T HN 0.333 nan 8.240 nan 0.000 0.444 114 T N 2.434 117.024 114.554 0.059 0.000 2.665 114 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 114 T C 2.283 176.977 174.700 -0.010 0.000 1.035 114 T CA 1.782 63.890 62.100 0.013 0.000 1.151 114 T CB -0.676 68.188 68.868 -0.008 0.000 0.862 114 T HN 0.453 nan 8.240 nan 0.000 0.438 115 V N -0.309 119.594 119.914 -0.019 0.000 2.515 115 V HA -0.007 4.113 4.120 -0.000 0.000 0.250 115 V C 2.310 178.341 176.094 -0.105 0.000 1.058 115 V CA 1.074 63.345 62.300 -0.049 0.000 1.064 115 V CB -0.991 30.813 31.823 -0.032 0.000 0.675 115 V HN 0.204 nan 8.190 nan 0.000 0.461 116 L N 1.664 122.829 121.223 -0.098 0.000 2.056 116 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 116 L C 2.442 179.271 176.870 -0.067 0.000 1.078 116 L CA 1.760 56.534 54.840 -0.111 0.000 0.749 116 L CB -1.569 40.433 42.059 -0.095 0.000 0.901 116 L HN 0.381 nan 8.230 nan 0.000 0.433 117 N N -0.491 118.189 118.700 -0.035 0.000 2.084 117 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 117 N C 1.794 177.287 175.510 -0.028 0.000 1.030 117 N CA 1.263 54.301 53.050 -0.020 0.000 0.849 117 N CB -0.228 38.257 38.487 -0.005 0.000 1.012 117 N HN 0.487 nan 8.380 nan 0.000 0.423 118 Q N 0.247 120.028 119.800 -0.032 0.000 2.084 118 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 118 Q C 2.188 178.165 176.000 -0.037 0.000 0.978 118 Q CA 0.825 56.611 55.803 -0.028 0.000 0.844 118 Q CB -0.138 28.588 28.738 -0.019 0.000 0.898 118 Q HN 0.348 nan 8.270 nan 0.000 0.426 119 L N 0.402 121.589 121.223 -0.060 0.000 2.141 119 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 119 L C 2.138 178.975 176.870 -0.055 0.000 1.094 119 L CA 1.246 56.045 54.840 -0.069 0.000 0.763 119 L CB -0.179 41.806 42.059 -0.123 0.000 0.908 119 L HN 0.131 nan 8.230 nan 0.000 0.437 120 K N -0.564 119.806 120.400 -0.049 0.000 2.137 120 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 120 K C 1.520 178.102 176.600 -0.029 0.000 1.052 120 K CA 0.834 57.098 56.287 -0.037 0.000 0.961 120 K CB 0.099 32.581 32.500 -0.031 0.000 0.741 120 K HN 0.257 nan 8.250 nan 0.000 0.452 121 N N 0.229 118.913 118.700 -0.027 0.000 2.294 121 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 121 N C -0.325 175.172 175.510 -0.023 0.000 1.107 121 N CA 0.669 53.706 53.050 -0.021 0.000 0.884 121 N CB 0.819 39.296 38.487 -0.017 0.000 1.030 121 N HN 0.058 nan 8.380 nan 0.000 0.482 122 D N 0.150 120.535 120.400 -0.026 0.000 3.060 122 D HA 0.167 4.807 4.640 -0.000 0.000 0.326 122 D C -1.928 174.354 176.300 -0.030 0.000 1.253 122 D CA -1.391 52.594 54.000 -0.025 0.000 0.737 122 D CB 0.733 41.521 40.800 -0.020 0.000 1.260 122 D HN -0.095 nan 8.370 nan 0.000 0.542 123 P HA -0.114 nan 4.420 nan 0.000 0.218 123 P C 0.524 177.780 177.300 -0.074 0.000 1.146 123 P CA 0.911 63.979 63.100 -0.054 0.000 0.813 123 P CB 0.461 32.123 31.700 -0.064 0.000 0.778 124 D N -0.630 119.729 120.400 -0.067 0.000 2.355 124 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 124 D C 0.890 177.170 176.300 -0.033 0.000 1.004 124 D CA 0.399 54.354 54.000 -0.075 0.000 0.880 124 D CB -0.399 40.370 40.800 -0.053 0.000 0.911 124 D HN 0.111 nan 8.370 nan 0.000 0.528 125 S N 0.208 115.898 115.700 -0.016 0.000 2.558 125 S HA -0.027 4.443 4.470 -0.000 0.000 0.291 125 S C 1.059 175.681 174.600 0.036 0.000 1.306 125 S CA -0.033 58.170 58.200 0.005 0.000 1.056 125 S CB 0.582 63.785 63.200 0.004 0.000 0.836 125 S HN 0.089 nan 8.310 nan 0.000 0.504 126 R N 1.779 122.301 120.500 0.037 0.000 2.466 126 R HA 0.185 4.525 4.340 -0.000 0.000 0.279 126 R C 0.648 176.969 176.300 0.034 0.000 0.976 126 R CA 0.021 56.157 56.100 0.059 0.000 1.081 126 R CB 0.141 30.468 30.300 0.045 0.000 1.215 126 R HN 0.644 nan 8.270 nan 0.000 0.546 127 R N 0.006 120.518 120.500 0.020 0.000 2.698 127 R HA 0.279 4.619 4.340 -0.000 0.000 0.422 127 R C -0.582 175.718 176.300 0.001 0.000 1.073 127 R CA -0.308 55.786 56.100 -0.009 0.000 1.054 127 R CB 0.069 30.347 30.300 -0.037 0.000 1.373 127 R HN 0.036 nan 8.270 nan 0.000 0.593 128 I N 2.421 123.023 120.570 0.054 0.000 2.224 128 I HA 0.289 4.458 4.170 -0.000 0.000 0.293 128 I C -0.248 175.942 176.117 0.121 0.000 1.155 128 I CA -0.139 61.221 61.300 0.100 0.000 1.297 128 I CB 0.114 38.218 38.000 0.173 0.000 1.487 128 I HN 0.260 nan 8.210 nan 0.000 0.564 129 I N 4.829 125.400 120.570 0.003 0.000 2.689 129 I HA 0.491 4.661 4.170 -0.000 0.000 0.299 129 I C -0.572 175.409 176.117 -0.227 0.000 1.059 129 I CA -0.987 60.249 61.300 -0.106 0.000 1.055 129 I CB 2.851 40.774 38.000 -0.129 0.000 1.243 129 I HN -0.008 nan 8.210 nan 0.000 0.425 130 V N 3.562 123.185 119.914 -0.484 0.000 2.487 130 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 130 V C -0.360 175.514 176.094 -0.367 0.000 1.028 130 V CA -0.453 61.486 62.300 -0.603 0.000 0.860 130 V CB 1.837 32.937 31.823 -1.204 0.000 0.991 130 V HN 0.757 nan 8.190 nan 0.000 0.427 131 S N 2.898 118.571 115.700 -0.046 0.000 2.500 131 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 131 S C 0.558 175.480 174.600 0.537 0.000 1.092 131 S CA 0.245 58.603 58.200 0.264 0.000 1.030 131 S CB 1.927 65.258 63.200 0.218 0.000 1.031 131 S HN 0.993 nan 8.310 nan 0.000 0.483 132 A N 4.089 127.280 122.820 0.619 0.000 2.390 132 A HA 0.264 4.583 4.320 -0.000 0.000 0.232 132 A C 0.462 178.266 177.584 0.368 0.000 1.233 132 A CA -0.441 51.915 52.037 0.533 0.000 0.907 132 A CB 0.017 19.349 19.000 0.553 0.000 0.967 132 A HN 0.853 nan 8.150 nan 0.000 0.512 133 W N 2.412 123.905 121.300 0.322 0.000 1.864 133 W HA 0.221 4.881 4.660 -0.000 0.000 0.425 133 W C -0.520 176.097 176.519 0.164 0.000 0.791 133 W CA -0.532 56.934 57.345 0.203 0.000 1.650 133 W CB 0.045 29.644 29.460 0.231 0.000 1.791 133 W HN 0.229 nan 8.180 nan 0.000 0.266 134 N N 3.073 121.582 118.700 -0.319 0.000 2.558 134 N HA 0.029 4.769 4.740 -0.000 0.000 0.233 134 N C 0.930 176.122 175.510 -0.531 0.000 1.038 134 N CA 0.036 52.673 53.050 -0.690 0.000 0.934 134 N CB 1.027 38.744 38.487 -1.283 0.000 1.175 134 N HN 0.091 nan 8.380 nan 0.000 0.512 135 V N 3.007 122.742 119.914 -0.298 0.000 2.324 135 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 135 V C 2.236 178.190 176.094 -0.234 0.000 1.060 135 V CA 2.371 64.525 62.300 -0.244 0.000 1.042 135 V CB -0.851 30.973 31.823 0.002 0.000 0.650 135 V HN 0.719 nan 8.190 nan 0.000 0.450 136 G N -0.998 107.672 108.800 -0.215 0.000 2.534 136 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 136 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 136 G C 1.332 176.097 174.900 -0.224 0.000 1.128 136 G CA 0.335 45.327 45.100 -0.181 0.000 0.784 136 G HN 0.563 nan 8.290 nan 0.000 0.542 137 E N -0.073 119.939 120.200 -0.314 0.000 2.476 137 E HA 0.164 4.514 4.350 -0.000 0.000 0.199 137 E C 2.320 178.743 176.600 -0.294 0.000 1.021 137 E CA -0.284 55.938 56.400 -0.297 0.000 0.907 137 E CB 0.245 29.724 29.700 -0.369 0.000 0.974 137 E HN 0.396 nan 8.360 nan 0.000 0.489 138 L N 1.342 122.356 121.223 -0.347 0.000 2.043 138 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 138 L C 1.840 178.579 176.870 -0.218 0.000 1.075 138 L CA 1.317 55.941 54.840 -0.360 0.000 0.752 138 L CB -0.425 41.376 42.059 -0.429 0.000 0.891 138 L HN -0.025 nan 8.230 nan 0.000 0.432 139 D N -0.086 120.218 120.400 -0.160 0.000 2.221 139 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 139 D C 2.079 178.330 176.300 -0.082 0.000 0.982 139 D CA 0.994 54.937 54.000 -0.095 0.000 0.857 139 D CB -0.100 40.658 40.800 -0.070 0.000 0.934 139 D HN 0.205 nan 8.370 nan 0.000 0.475 140 K N -0.244 120.093 120.400 -0.105 0.000 2.418 140 K HA 0.118 4.438 4.320 -0.000 0.000 0.195 140 K C 0.929 177.482 176.600 -0.078 0.000 1.035 140 K CA 0.019 56.258 56.287 -0.081 0.000 1.003 140 K CB 0.167 32.611 32.500 -0.093 0.000 0.793 140 K HN 0.282 nan 8.250 nan 0.000 0.494 141 M N 0.012 119.542 119.600 -0.117 0.000 2.242 141 M HA 0.093 4.573 4.480 -0.000 0.000 0.344 141 M C 1.408 177.679 176.300 -0.048 0.000 1.140 141 M CA -0.179 55.050 55.300 -0.119 0.000 1.160 141 M CB 1.250 33.727 32.600 -0.206 0.000 1.491 141 M HN -0.008 nan 8.290 nan 0.000 0.459 142 A N 3.955 126.780 122.820 0.009 0.000 1.972 142 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 142 A C 0.646 178.224 177.584 -0.010 0.000 1.169 142 A CA 1.144 53.255 52.037 0.123 0.000 0.635 142 A CB -0.324 18.852 19.000 0.292 0.000 0.810 142 A HN 0.795 nan 8.150 nan 0.000 0.446 143 L N -5.758 115.368 121.223 -0.162 0.000 2.556 143 L HA 0.816 5.156 4.340 -0.000 0.000 0.257 143 L C -0.434 176.312 176.870 -0.206 0.000 0.955 143 L CA -0.952 53.730 54.840 -0.264 0.000 0.850 143 L CB 1.482 43.149 42.059 -0.654 0.000 1.398 143 L HN 0.058 nan 8.230 nan 0.000 0.412 144 A N 2.257 124.995 122.820 -0.136 0.000 2.462 144 A HA 0.658 4.978 4.320 -0.000 0.000 0.243 144 A C -2.282 175.278 177.584 -0.040 0.000 1.076 144 A CA -1.135 50.818 52.037 -0.139 0.000 0.773 144 A CB -0.674 18.320 19.000 -0.010 0.000 1.010 144 A HN 0.617 nan 8.150 nan 0.000 0.493 145 P HA 0.082 nan 4.420 nan 0.000 0.261 145 P C 0.312 177.806 177.300 0.324 0.000 1.183 145 P CA -0.096 62.962 63.100 -0.071 0.000 0.761 145 P CB 0.317 32.003 31.700 -0.023 0.000 0.785 146 C N 1.800 121.325 119.300 0.376 0.000 2.538 146 C HA -0.019 4.441 4.460 -0.000 0.000 0.281 146 C C 1.225 176.474 174.990 0.431 0.000 1.320 146 C CA 0.421 59.678 59.018 0.399 0.000 1.714 146 C CB -1.786 26.201 27.740 0.412 0.000 2.095 146 C HN 0.679 nan 8.230 nan 0.000 0.497 147 H N -0.277 119.118 119.070 0.541 0.000 3.008 147 H HA 0.616 5.172 4.556 -0.000 0.000 0.268 147 H C 0.604 176.282 175.328 0.584 0.000 1.323 147 H CA 0.180 56.485 56.048 0.428 0.000 1.401 147 H CB 0.303 30.322 29.762 0.428 0.000 1.556 147 H HN 0.218 nan 8.280 nan 0.000 0.502 148 A N 4.115 127.212 122.820 0.460 0.000 2.030 148 A HA 0.235 4.555 4.320 -0.000 0.000 0.215 148 A C 0.270 178.266 177.584 0.685 0.000 1.164 148 A CA 0.389 52.766 52.037 0.566 0.000 0.697 148 A CB -0.176 19.117 19.000 0.488 0.000 0.827 148 A HN 0.756 nan 8.150 nan 0.000 0.457 149 F N -2.706 117.510 119.950 0.444 0.000 2.703 149 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 149 F C -1.445 174.559 175.800 0.340 0.000 1.126 149 F CA -1.946 56.248 58.000 0.322 0.000 0.959 149 F CB 0.813 39.910 39.000 0.161 0.000 1.297 149 F HN 0.124 nan 8.300 nan 0.000 0.441 150 F N 0.537 120.657 119.950 0.283 0.000 2.631 150 F HA 0.704 5.231 4.527 -0.000 0.000 0.308 150 F C -1.571 174.199 175.800 -0.049 0.000 1.097 150 F CA -0.976 57.038 58.000 0.023 0.000 0.952 150 F CB 1.907 40.841 39.000 -0.109 0.000 1.307 150 F HN 0.911 nan 8.300 nan 0.000 0.450 151 Q N 1.836 121.631 119.800 -0.007 0.000 2.375 151 Q HA 0.629 4.969 4.340 -0.000 0.000 0.271 151 Q C -2.131 173.768 176.000 -0.168 0.000 1.074 151 Q CA -0.667 55.099 55.803 -0.061 0.000 0.808 151 Q CB 2.315 31.080 28.738 0.045 0.000 1.327 151 Q HN 0.712 nan 8.270 nan 0.000 0.441 152 F N 1.791 121.841 119.950 0.166 0.000 2.497 152 F HA 0.596 5.123 4.527 -0.000 0.000 0.331 152 F C -0.649 175.291 175.800 0.233 0.000 1.060 152 F CA -0.512 57.605 58.000 0.195 0.000 0.989 152 F CB 1.383 40.472 39.000 0.148 0.000 1.245 152 F HN 0.535 nan 8.300 nan 0.000 0.486 153 Y N 0.149 120.612 120.300 0.271 0.000 2.521 153 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 153 Y C -2.087 173.888 175.900 0.126 0.000 1.121 153 Y CA -1.067 57.121 58.100 0.147 0.000 1.037 153 Y CB 1.514 40.031 38.460 0.095 0.000 1.330 153 Y HN 0.339 nan 8.280 nan 0.000 0.452 154 V N 4.614 124.310 119.914 -0.364 0.000 2.487 154 V HA 0.954 5.074 4.120 -0.000 0.000 0.298 154 V C -0.713 175.075 176.094 -0.510 0.000 1.028 154 V CA -0.155 61.972 62.300 -0.288 0.000 0.860 154 V CB 1.154 32.887 31.823 -0.150 0.000 0.991 154 V HN 0.967 nan 8.190 nan 0.000 0.427 155 A N 2.803 125.474 122.820 -0.250 0.000 2.488 155 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 155 A C -0.396 177.168 177.584 -0.033 0.000 1.044 155 A CA -0.517 51.425 52.037 -0.159 0.000 0.693 155 A CB 1.103 20.059 19.000 -0.074 0.000 1.272 155 A HN 0.850 nan 8.150 nan 0.000 0.402 156 D N 1.426 121.809 120.400 -0.029 0.000 2.686 156 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 156 D C 1.173 177.473 176.300 -0.000 0.000 1.160 156 D CA 2.684 56.681 54.000 -0.005 0.000 0.645 156 D CB -1.265 39.545 40.800 0.016 0.000 1.039 156 D HN 2.178 nan 8.370 nan 0.000 0.423 157 G N -0.573 108.220 108.800 -0.012 0.000 2.168 157 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 157 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 157 G C 0.266 175.170 174.900 0.006 0.000 0.977 157 G CA 0.948 46.045 45.100 -0.005 0.000 0.659 157 G HN 0.512 nan 8.290 nan 0.000 0.533 158 K N -0.575 119.835 120.400 0.016 0.000 2.207 158 K HA 0.675 4.995 4.320 -0.000 0.000 0.255 158 K C -0.697 175.942 176.600 0.065 0.000 0.941 158 K CA -1.083 55.228 56.287 0.041 0.000 0.825 158 K CB 2.226 34.764 32.500 0.062 0.000 1.119 158 K HN 0.081 nan 8.250 nan 0.000 0.430 159 L N 1.929 123.200 121.223 0.080 0.000 2.264 159 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 159 L C -0.783 176.215 176.870 0.215 0.000 1.044 159 L CA 0.430 55.353 54.840 0.138 0.000 0.807 159 L CB 1.218 43.341 42.059 0.106 0.000 1.192 159 L HN 0.523 nan 8.230 nan 0.000 0.425 160 S N 3.314 119.197 115.700 0.305 0.000 2.704 160 S HA 0.735 5.205 4.470 -0.000 0.000 0.305 160 S C -1.240 173.566 174.600 0.343 0.000 1.107 160 S CA -0.593 57.785 58.200 0.298 0.000 0.993 160 S CB 1.666 65.026 63.200 0.265 0.000 1.110 160 S HN 0.828 nan 8.310 nan 0.000 0.534 161 C N 1.745 121.198 119.300 0.256 0.000 2.811 161 C HA 0.615 5.075 4.460 -0.000 0.000 0.352 161 C C -1.285 173.762 174.990 0.094 0.000 1.098 161 C CA -0.388 58.704 59.018 0.123 0.000 1.295 161 C CB 0.880 28.685 27.740 0.108 0.000 1.758 161 C HN 0.970 nan 8.230 nan 0.000 0.488 162 Q N 3.750 123.530 119.800 -0.034 0.000 2.322 162 Q HA 0.712 5.052 4.340 -0.000 0.000 0.265 162 Q C -1.450 174.493 176.000 -0.095 0.000 0.985 162 Q CA -0.616 55.110 55.803 -0.128 0.000 0.849 162 Q CB 1.683 30.340 28.738 -0.135 0.000 1.274 162 Q HN 0.802 nan 8.270 nan 0.000 0.449 163 L N 4.352 125.448 121.223 -0.212 0.000 2.317 163 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 163 L C -1.874 174.725 176.870 -0.451 0.000 1.024 163 L CA -0.511 54.172 54.840 -0.262 0.000 0.810 163 L CB 1.355 43.226 42.059 -0.315 0.000 1.240 163 L HN 0.699 nan 8.230 nan 0.000 0.427 164 Y N 3.918 123.825 120.300 -0.654 0.000 2.342 164 Y HA 0.468 5.018 4.550 -0.000 0.000 0.338 164 Y C -0.525 175.023 175.900 -0.586 0.000 0.965 164 Y CA -0.230 57.360 58.100 -0.851 0.000 1.159 164 Y CB 1.050 38.600 38.460 -1.516 0.000 1.157 164 Y HN 0.739 nan 8.280 nan 0.000 0.486 165 Q N 6.863 126.125 119.800 -0.897 0.000 2.368 165 Q HA 0.274 4.614 4.340 -0.000 0.000 0.263 165 Q C 0.786 176.524 176.000 -0.435 0.000 1.009 165 Q CA -0.704 54.873 55.803 -0.375 0.000 0.818 165 Q CB 0.901 29.581 28.738 -0.097 0.000 1.239 165 Q HN 0.970 nan 8.270 nan 0.000 0.464 166 R N 1.562 122.015 120.500 -0.078 0.000 2.120 166 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 166 R C 0.317 176.686 176.300 0.114 0.000 1.123 166 R CA 1.019 57.156 56.100 0.061 0.000 0.975 166 R CB 0.164 30.548 30.300 0.141 0.000 0.866 166 R HN 0.322 nan 8.270 nan 0.000 0.446 167 S N -0.778 115.028 115.700 0.176 0.000 2.548 167 S HA 0.468 4.937 4.470 -0.000 0.000 0.276 167 S C -1.658 173.091 174.600 0.248 0.000 1.129 167 S CA -0.800 57.560 58.200 0.267 0.000 0.931 167 S CB 1.975 65.375 63.200 0.333 0.000 1.068 167 S HN 0.376 nan 8.310 nan 0.000 0.480 168 C N 4.501 123.867 119.300 0.110 0.000 2.516 168 C HA 0.581 5.041 4.460 -0.000 0.000 0.338 168 C C -1.081 173.655 174.990 -0.424 0.000 1.132 168 C CA -0.632 58.405 59.018 0.032 0.000 1.310 168 C CB 0.797 28.684 27.740 0.245 0.000 1.898 168 C HN 0.957 nan 8.230 nan 0.000 0.452 169 D N 4.460 124.800 120.400 -0.099 0.000 2.393 169 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 169 D C 1.135 177.483 176.300 0.080 0.000 1.192 169 D CA 0.073 54.094 54.000 0.035 0.000 0.882 169 D CB 1.421 42.484 40.800 0.438 0.000 1.038 169 D HN 0.474 nan 8.370 nan 0.000 0.499 170 V N 4.673 124.588 119.914 0.001 0.000 2.332 170 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 170 V C 1.999 178.193 176.094 0.168 0.000 1.055 170 V CA 1.344 63.646 62.300 0.003 0.000 1.038 170 V CB -0.734 31.017 31.823 -0.121 0.000 0.651 170 V HN 0.527 nan 8.190 nan 0.000 0.450 171 F N -0.014 120.006 119.950 0.117 0.000 2.074 171 F HA -0.088 4.439 4.527 -0.000 0.000 0.293 171 F C 2.039 177.887 175.800 0.081 0.000 1.116 171 F CA 1.880 59.952 58.000 0.120 0.000 1.212 171 F CB -0.318 38.745 39.000 0.105 0.000 0.998 171 F HN 0.084 nan 8.300 nan 0.000 0.471 172 L N 0.014 121.349 121.223 0.186 0.000 2.068 172 L HA 0.217 4.557 4.340 -0.000 0.000 0.204 172 L C 2.279 179.240 176.870 0.151 0.000 1.076 172 L CA 2.265 57.168 54.840 0.104 0.000 0.753 172 L CB -1.432 40.797 42.059 0.282 0.000 0.910 172 L HN 0.212 nan 8.230 nan 0.000 0.439 173 G N -1.056 107.862 108.800 0.197 0.000 2.441 173 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.212 173 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.212 173 G C 1.499 176.466 174.900 0.112 0.000 1.164 173 G CA 0.557 45.792 45.100 0.226 0.000 0.811 173 G HN 0.327 nan 8.290 nan 0.000 0.535 174 L N 1.881 123.115 121.223 0.017 0.000 2.021 174 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 174 L C 0.029 176.747 176.870 -0.253 0.000 1.074 174 L CA 2.153 56.929 54.840 -0.107 0.000 0.760 174 L CB -1.058 40.921 42.059 -0.133 0.000 0.889 174 L HN 0.095 nan 8.230 nan 0.000 0.433 175 P HA -0.182 nan 4.420 nan 0.000 0.216 175 P C 1.497 178.449 177.300 -0.579 0.000 1.153 175 P CA 1.688 64.351 63.100 -0.727 0.000 0.858 175 P CB -0.147 30.925 31.700 -1.046 0.000 0.789 176 F N -0.588 119.255 119.950 -0.178 0.000 2.163 176 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 176 F C 2.028 177.770 175.800 -0.097 0.000 1.094 176 F CA 1.192 59.118 58.000 -0.122 0.000 1.290 176 F CB -1.808 37.149 39.000 -0.071 0.000 1.017 176 F HN -0.070 nan 8.300 nan 0.000 0.483 177 N N 0.626 119.392 118.700 0.111 0.000 2.069 177 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 177 N C 1.880 177.430 175.510 0.067 0.000 1.031 177 N CA 1.520 54.640 53.050 0.117 0.000 0.852 177 N CB -0.345 38.261 38.487 0.198 0.000 1.018 177 N HN 0.152 nan 8.380 nan 0.000 0.423 178 I N 1.119 121.643 120.570 -0.077 0.000 2.127 178 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 178 I C 2.495 178.386 176.117 -0.377 0.000 1.075 178 I CA 1.153 62.335 61.300 -0.196 0.000 1.334 178 I CB -0.425 37.337 38.000 -0.396 0.000 1.040 178 I HN 0.183 nan 8.210 nan 0.000 0.405 179 A N -0.355 122.279 122.820 -0.310 0.000 1.908 179 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 179 A C 2.480 180.000 177.584 -0.107 0.000 1.181 179 A CA 2.372 54.276 52.037 -0.222 0.000 0.627 179 A CB -0.963 18.026 19.000 -0.019 0.000 0.818 179 A HN 0.423 nan 8.150 nan 0.000 0.445 180 S N -1.666 113.967 115.700 -0.112 0.000 2.353 180 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 180 S C 1.916 176.316 174.600 -0.333 0.000 1.035 180 S CA 1.839 59.930 58.200 -0.181 0.000 1.025 180 S CB -0.540 62.556 63.200 -0.174 0.000 0.902 180 S HN 0.620 nan 8.310 nan 0.000 0.440 181 Y N 1.433 121.505 120.300 -0.380 0.000 2.293 181 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 181 Y C 2.657 178.231 175.900 -0.543 0.000 1.137 181 Y CA 0.820 58.596 58.100 -0.541 0.000 1.202 181 Y CB -0.620 37.339 38.460 -0.836 0.000 0.990 181 Y HN 0.378 nan 8.280 nan 0.000 0.537 182 A N -0.342 122.176 122.820 -0.504 0.000 1.933 182 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 182 A C 2.147 179.813 177.584 0.135 0.000 1.175 182 A CA 1.501 53.372 52.037 -0.276 0.000 0.628 182 A CB -0.984 17.659 19.000 -0.595 0.000 0.814 182 A HN 0.433 nan 8.150 nan 0.000 0.444 183 L N -0.915 120.390 121.223 0.136 0.000 2.017 183 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 183 L C 2.310 179.196 176.870 0.027 0.000 1.073 183 L CA 1.804 56.702 54.840 0.096 0.000 0.745 183 L CB -0.445 41.517 42.059 -0.160 0.000 0.894 183 L HN 0.389 nan 8.230 nan 0.000 0.432 184 L N -1.384 119.810 121.223 -0.048 0.000 2.042 184 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 184 L C 2.351 179.282 176.870 0.102 0.000 1.076 184 L CA 1.695 56.531 54.840 -0.007 0.000 0.749 184 L CB -0.532 41.493 42.059 -0.056 0.000 0.893 184 L HN 0.099 nan 8.230 nan 0.000 0.432 185 V N -0.517 119.488 119.914 0.152 0.000 2.287 185 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 185 V C 2.544 178.705 176.094 0.111 0.000 1.053 185 V CA 2.065 64.486 62.300 0.201 0.000 1.027 185 V CB -0.994 30.941 31.823 0.186 0.000 0.646 185 V HN 0.570 nan 8.190 nan 0.000 0.447 186 H N -0.661 118.467 119.070 0.096 0.000 2.319 186 H HA -0.163 4.392 4.556 -0.000 0.000 0.299 186 H C 2.401 177.756 175.328 0.045 0.000 1.092 186 H CA 2.233 58.336 56.048 0.091 0.000 1.302 186 H CB -0.130 29.704 29.762 0.121 0.000 1.373 186 H HN 0.385 nan 8.280 nan 0.000 0.497 187 M N -0.389 119.268 119.600 0.095 0.000 2.117 187 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 187 M C 2.497 178.781 176.300 -0.028 0.000 1.065 187 M CA 1.311 56.553 55.300 -0.096 0.000 1.114 187 M CB -0.079 32.275 32.600 -0.410 0.000 1.361 187 M HN 0.142 nan 8.290 nan 0.000 0.408 188 M N 0.074 119.654 119.600 -0.032 0.000 2.117 188 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 188 M C 2.546 178.814 176.300 -0.053 0.000 1.065 188 M CA 1.812 57.061 55.300 -0.084 0.000 1.114 188 M CB -1.417 31.065 32.600 -0.197 0.000 1.361 188 M HN 0.371 nan 8.290 nan 0.000 0.408 189 A N -0.069 122.743 122.820 -0.012 0.000 1.883 189 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 189 A C 2.158 179.755 177.584 0.022 0.000 1.186 189 A CA 2.055 54.090 52.037 -0.003 0.000 0.624 189 A CB -0.944 18.052 19.000 -0.007 0.000 0.822 189 A HN 0.618 nan 8.150 nan 0.000 0.444 190 Q N -1.136 118.702 119.800 0.064 0.000 2.096 190 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 190 Q C 2.053 178.096 176.000 0.071 0.000 0.982 190 Q CA 1.726 57.583 55.803 0.090 0.000 0.850 190 Q CB -0.144 28.693 28.738 0.165 0.000 0.901 190 Q HN 0.622 nan 8.270 nan 0.000 0.422 191 Q N -0.908 118.936 119.800 0.073 0.000 2.291 191 Q HA -0.078 4.261 4.340 -0.000 0.000 0.205 191 Q C 1.539 177.537 176.000 -0.004 0.000 0.970 191 Q CA 0.807 56.633 55.803 0.039 0.000 0.876 191 Q CB 0.114 28.873 28.738 0.035 0.000 0.935 191 Q HN 0.444 nan 8.270 nan 0.000 0.455 192 C N 0.683 119.973 119.300 -0.016 0.000 2.974 192 C HA 0.115 4.574 4.460 -0.000 0.000 0.282 192 C C -0.011 174.969 174.990 -0.016 0.000 1.292 192 C CA -0.643 58.357 59.018 -0.029 0.000 1.710 192 C CB -0.331 27.376 27.740 -0.055 0.000 2.036 192 C HN 0.445 nan 8.230 nan 0.000 0.629 193 D N 1.157 121.556 120.400 -0.002 0.000 2.699 193 D HA -0.145 4.495 4.640 -0.000 0.000 0.239 193 D C -0.371 175.929 176.300 0.001 0.000 1.136 193 D CA 0.900 54.902 54.000 0.003 0.000 0.668 193 D CB -1.073 39.727 40.800 -0.001 0.000 1.060 193 D HN 0.465 nan 8.370 nan 0.000 0.429 194 L N -0.199 121.025 121.223 0.002 0.000 2.323 194 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 194 L C 0.965 177.840 176.870 0.008 0.000 1.012 194 L CA -1.028 53.813 54.840 0.002 0.000 0.820 194 L CB 1.663 43.720 42.059 -0.004 0.000 1.334 194 L HN -0.235 nan 8.230 nan 0.000 0.427 195 E N 0.838 121.044 120.200 0.010 0.000 2.345 195 E HA 0.288 4.638 4.350 -0.000 0.000 0.259 195 E C -0.693 175.903 176.600 -0.006 0.000 1.117 195 E CA -0.473 55.933 56.400 0.010 0.000 0.913 195 E CB 1.846 31.558 29.700 0.020 0.000 1.057 195 E HN 0.333 nan 8.360 nan 0.000 0.432 196 V N -0.893 118.995 119.914 -0.043 0.000 2.546 196 V HA 0.656 4.776 4.120 -0.000 0.000 0.284 196 V C 0.642 176.740 176.094 0.007 0.000 1.050 196 V CA 0.006 62.256 62.300 -0.083 0.000 0.981 196 V CB 0.925 32.559 31.823 -0.316 0.000 0.990 196 V HN 0.666 nan 8.190 nan 0.000 0.474 197 G N 3.321 112.156 108.800 0.058 0.000 3.434 197 G HA2 0.371 4.330 3.960 -0.000 0.000 0.192 197 G HA3 0.371 4.330 3.960 -0.000 0.000 0.192 197 G C -0.568 174.404 174.900 0.120 0.000 1.704 197 G CA -0.344 44.816 45.100 0.099 0.000 0.936 197 G HN 0.715 nan 8.290 nan 0.000 0.623 198 D N -0.418 120.068 120.400 0.144 0.000 2.228 198 D HA 0.442 5.082 4.640 -0.000 0.000 0.247 198 D C -1.398 175.044 176.300 0.237 0.000 0.995 198 D CA -0.272 53.819 54.000 0.153 0.000 0.903 198 D CB 2.344 43.187 40.800 0.072 0.000 1.205 198 D HN 0.046 nan 8.370 nan 0.000 0.459 199 F N 1.933 121.965 119.950 0.136 0.000 2.388 199 F HA 0.361 4.887 4.527 -0.000 0.000 0.358 199 F C -1.018 174.891 175.800 0.181 0.000 1.122 199 F CA -0.848 57.245 58.000 0.154 0.000 1.056 199 F CB 0.834 39.934 39.000 0.167 0.000 1.155 199 F HN -0.039 nan 8.300 nan 0.000 0.461 200 V N 7.046 126.652 119.914 -0.513 0.000 2.370 200 V HA 0.144 4.264 4.120 -0.000 0.000 0.279 200 V C -0.978 174.639 176.094 -0.796 0.000 1.029 200 V CA -0.715 61.282 62.300 -0.505 0.000 0.870 200 V CB 1.054 32.696 31.823 -0.303 0.000 0.984 200 V HN 0.830 nan 8.190 nan 0.000 0.451 201 W N 4.697 125.561 121.300 -0.726 0.000 2.391 201 W HA 0.638 5.298 4.660 -0.000 0.000 0.311 201 W C -0.157 176.159 176.519 -0.338 0.000 1.087 201 W CA -0.110 56.908 57.345 -0.545 0.000 1.209 201 W CB 1.547 30.887 29.460 -0.200 0.000 1.273 201 W HN 0.527 nan 8.180 nan 0.000 0.482 202 T N 5.043 118.930 114.554 -1.111 0.000 2.824 202 T HA 0.604 4.954 4.350 -0.000 0.000 0.282 202 T C -0.083 173.555 174.700 -1.771 0.000 0.993 202 T CA -0.483 60.965 62.100 -1.087 0.000 0.967 202 T CB 1.334 69.814 68.868 -0.647 0.000 0.960 202 T HN 0.587 nan 8.240 nan 0.000 0.441 203 G N 0.963 108.836 108.800 -1.546 0.000 2.420 203 G HA2 0.630 4.589 3.960 -0.000 0.000 0.331 203 G HA3 0.630 4.589 3.960 -0.000 0.000 0.331 203 G C 0.417 174.837 174.900 -0.801 0.000 1.168 203 G CA -0.539 43.804 45.100 -1.261 0.000 0.936 203 G HN 0.815 nan 8.290 nan 0.000 0.479 204 G N -0.270 108.157 108.800 -0.622 0.000 3.226 204 G HA2 0.221 4.181 3.960 -0.000 0.000 0.190 204 G HA3 0.221 4.181 3.960 -0.000 0.000 0.190 204 G C -0.186 174.751 174.900 0.062 0.000 1.988 204 G CA -0.040 44.859 45.100 -0.334 0.000 0.859 204 G HN 0.568 nan 8.290 nan 0.000 0.631 205 D N 1.507 122.113 120.400 0.344 0.000 2.348 205 D HA 0.254 4.894 4.640 -0.000 0.000 0.259 205 D C -0.535 175.950 176.300 0.308 0.000 1.296 205 D CA 0.271 54.504 54.000 0.389 0.000 0.931 205 D CB 0.051 41.057 40.800 0.343 0.000 1.067 205 D HN -0.014 nan 8.370 nan 0.000 0.503 206 T N 4.835 119.514 114.554 0.207 0.000 2.788 206 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 206 T C -0.408 174.305 174.700 0.021 0.000 1.009 206 T CA -0.671 61.468 62.100 0.064 0.000 0.949 206 T CB 0.505 69.442 68.868 0.116 0.000 0.946 206 T HN 0.489 nan 8.240 nan 0.000 0.453 207 H N 0.870 119.946 119.070 0.010 0.000 2.946 207 H HA 0.798 5.354 4.556 -0.000 0.000 0.365 207 H C -1.373 173.899 175.328 -0.093 0.000 1.197 207 H CA -1.431 54.569 56.048 -0.079 0.000 1.131 207 H CB 1.000 30.664 29.762 -0.164 0.000 1.849 207 H HN 0.343 nan 8.280 nan 0.000 0.555 208 L N 2.000 123.230 121.223 0.012 0.000 2.333 208 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 208 L C -0.907 175.918 176.870 -0.074 0.000 1.004 208 L CA -0.977 53.877 54.840 0.024 0.000 0.820 208 L CB 1.111 43.171 42.059 0.001 0.000 1.247 208 L HN 0.589 nan 8.230 nan 0.000 0.416 209 Y N 0.931 121.260 120.300 0.047 0.000 2.411 209 Y HA -0.081 4.469 4.550 -0.000 0.000 0.333 209 Y C 1.770 177.576 175.900 -0.156 0.000 1.186 209 Y CA 0.493 58.511 58.100 -0.136 0.000 1.381 209 Y CB 1.278 39.472 38.460 -0.443 0.000 1.273 209 Y HN 0.728 nan 8.280 nan 0.000 0.546 210 S N 0.547 116.265 115.700 0.031 0.000 2.442 210 S HA -0.210 4.260 4.470 -0.000 0.000 0.236 210 S C 1.176 175.775 174.600 -0.003 0.000 1.007 210 S CA 1.233 59.437 58.200 0.006 0.000 0.965 210 S CB -0.398 62.810 63.200 0.013 0.000 0.773 210 S HN 0.836 nan 8.310 nan 0.000 0.504 211 N N 0.890 119.569 118.700 -0.034 0.000 2.370 211 N HA -0.027 4.713 4.740 -0.000 0.000 0.198 211 N C 0.368 175.916 175.510 0.062 0.000 1.156 211 N CA 0.235 53.279 53.050 -0.010 0.000 0.839 211 N CB -0.926 37.552 38.487 -0.016 0.000 0.989 211 N HN 0.724 nan 8.380 nan 0.000 0.468 212 H N -0.899 118.142 119.070 -0.048 0.000 2.784 212 H HA 0.305 4.861 4.556 -0.000 0.000 0.273 212 H C 1.165 176.318 175.328 -0.292 0.000 1.112 212 H CA -0.562 55.345 56.048 -0.236 0.000 1.162 212 H CB 0.632 30.233 29.762 -0.268 0.000 1.586 212 H HN 0.002 nan 8.280 nan 0.000 0.548 213 M N 0.604 120.175 119.600 -0.048 0.000 2.117 213 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 213 M C 1.164 177.426 176.300 -0.063 0.000 1.065 213 M CA 1.321 56.571 55.300 -0.084 0.000 1.114 213 M CB -0.388 32.212 32.600 0.001 0.000 1.361 213 M HN 0.305 nan 8.290 nan 0.000 0.408 214 D N 0.134 120.531 120.400 -0.004 0.000 2.097 214 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 214 D C 2.117 178.396 176.300 -0.034 0.000 0.984 214 D CA 1.114 55.137 54.000 0.039 0.000 0.826 214 D CB -0.243 40.573 40.800 0.027 0.000 0.973 214 D HN 0.309 nan 8.370 nan 0.000 0.460 215 Q N -0.085 119.614 119.800 -0.169 0.000 2.096 215 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 215 Q C 2.194 178.060 176.000 -0.223 0.000 0.982 215 Q CA 1.599 57.243 55.803 -0.265 0.000 0.850 215 Q CB -0.574 27.732 28.738 -0.720 0.000 0.901 215 Q HN 0.210 nan 8.270 nan 0.000 0.422 216 T N -0.140 114.220 114.554 -0.323 0.000 2.737 216 T HA -0.131 4.218 4.350 -0.000 0.000 0.265 216 T C 1.381 175.978 174.700 -0.171 0.000 1.038 216 T CA 1.271 63.243 62.100 -0.213 0.000 1.144 216 T CB -0.268 68.425 68.868 -0.292 0.000 0.866 216 T HN 0.359 nan 8.240 nan 0.000 0.434 217 H N 0.605 119.651 119.070 -0.040 0.000 2.321 217 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 217 H C 2.329 177.650 175.328 -0.011 0.000 1.087 217 H CA 1.225 57.260 56.048 -0.023 0.000 1.319 217 H CB -0.712 29.036 29.762 -0.024 0.000 1.379 217 H HN 0.187 nan 8.280 nan 0.000 0.501 218 L N 1.194 122.477 121.223 0.099 0.000 2.012 218 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 218 L C 2.578 179.474 176.870 0.043 0.000 1.073 218 L CA 1.804 56.682 54.840 0.064 0.000 0.748 218 L CB -0.714 41.377 42.059 0.054 0.000 0.891 218 L HN 0.171 nan 8.230 nan 0.000 0.431 219 Q N -0.807 119.032 119.800 0.064 0.000 2.124 219 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 219 Q C 2.187 178.195 176.000 0.014 0.000 0.977 219 Q CA 1.749 57.587 55.803 0.057 0.000 0.850 219 Q CB -0.194 28.653 28.738 0.181 0.000 0.901 219 Q HN 0.629 nan 8.270 nan 0.000 0.429 220 L N 0.517 121.755 121.223 0.025 0.000 2.362 220 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 220 L C 2.260 179.136 176.870 0.010 0.000 1.134 220 L CA 0.988 55.837 54.840 0.014 0.000 0.807 220 L CB -0.240 41.833 42.059 0.024 0.000 0.927 220 L HN 0.277 nan 8.230 nan 0.000 0.447 221 S N -1.073 114.631 115.700 0.008 0.000 2.593 221 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 221 S C 0.896 175.472 174.600 -0.039 0.000 0.966 221 S CA -0.340 57.859 58.200 -0.001 0.000 0.914 221 S CB -0.003 63.207 63.200 0.016 0.000 0.776 221 S HN 0.306 nan 8.310 nan 0.000 0.523 222 R N 1.536 121.965 120.500 -0.117 0.000 2.474 222 R HA 0.428 4.768 4.340 -0.000 0.000 0.295 222 R C -0.575 175.605 176.300 -0.200 0.000 0.980 222 R CA -0.582 55.349 56.100 -0.282 0.000 0.934 222 R CB 0.712 30.596 30.300 -0.692 0.000 1.101 222 R HN 0.249 nan 8.270 nan 0.000 0.469 223 E N 3.665 123.821 120.200 -0.073 0.000 2.259 223 E HA 0.177 4.527 4.350 -0.000 0.000 0.281 223 E C -2.158 174.514 176.600 0.121 0.000 1.037 223 E CA -2.022 54.408 56.400 0.050 0.000 0.854 223 E CB 1.057 30.820 29.700 0.106 0.000 1.051 223 E HN 0.278 nan 8.360 nan 0.000 0.409 224 P HA 0.006 nan 4.420 nan 0.000 0.267 224 P C -0.063 177.312 177.300 0.125 0.000 1.200 224 P CA 0.259 63.419 63.100 0.101 0.000 0.772 224 P CB 0.676 32.423 31.700 0.078 0.000 0.855 225 R N 2.236 122.806 120.500 0.117 0.000 2.782 225 R HA 0.525 4.865 4.340 -0.000 0.000 0.258 225 R C -2.291 174.051 176.300 0.069 0.000 1.055 225 R CA -2.091 54.052 56.100 0.072 0.000 1.065 225 R CB -0.507 29.807 30.300 0.023 0.000 1.172 225 R HN 0.320 nan 8.270 nan 0.000 0.510 226 P HA 0.048 nan 4.420 nan 0.000 0.267 226 P C -0.301 177.052 177.300 0.090 0.000 1.200 226 P CA 0.123 63.262 63.100 0.065 0.000 0.772 226 P CB 0.396 32.126 31.700 0.050 0.000 0.855 227 L N 4.731 126.012 121.223 0.098 0.000 2.439 227 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 227 L C -1.414 175.534 176.870 0.131 0.000 1.179 227 L CA -1.657 53.255 54.840 0.119 0.000 0.828 227 L CB -0.085 42.036 42.059 0.104 0.000 1.106 227 L HN 0.355 nan 8.230 nan 0.000 0.467 228 P HA 0.158 nan 4.420 nan 0.000 0.289 228 P C -1.403 175.967 177.300 0.116 0.000 1.299 228 P CA -0.603 62.580 63.100 0.139 0.000 0.766 228 P CB 0.859 32.640 31.700 0.136 0.000 1.226 229 K N 0.234 120.669 120.400 0.059 0.000 2.397 229 K HA 0.402 4.722 4.320 -0.000 0.000 0.253 229 K C -1.082 175.471 176.600 -0.079 0.000 0.932 229 K CA -0.939 55.369 56.287 0.036 0.000 0.795 229 K CB 1.136 33.660 32.500 0.039 0.000 1.159 229 K HN 0.269 nan 8.250 nan 0.000 0.424 230 L N 6.281 127.414 121.223 -0.151 0.000 2.331 230 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 230 L C -0.775 175.977 176.870 -0.196 0.000 1.106 230 L CA -0.089 54.534 54.840 -0.362 0.000 0.824 230 L CB 0.685 42.327 42.059 -0.696 0.000 1.142 230 L HN 0.645 nan 8.230 nan 0.000 0.443 231 I N 3.794 124.269 120.570 -0.159 0.000 2.465 231 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 231 I C -1.121 174.942 176.117 -0.090 0.000 1.014 231 I CA -0.440 60.808 61.300 -0.087 0.000 1.093 231 I CB 1.620 39.584 38.000 -0.060 0.000 1.267 231 I HN 0.492 nan 8.210 nan 0.000 0.431 232 I N 6.740 127.270 120.570 -0.066 0.000 2.307 232 I HA 0.355 4.524 4.170 -0.000 0.000 0.289 232 I C 0.783 176.833 176.117 -0.113 0.000 1.021 232 I CA -0.499 60.731 61.300 -0.116 0.000 1.224 232 I CB 1.314 39.297 38.000 -0.028 0.000 1.376 232 I HN 0.723 nan 8.210 nan 0.000 0.470 233 K N 4.586 124.890 120.400 -0.160 0.000 2.365 233 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 233 K C 0.816 177.351 176.600 -0.108 0.000 1.045 233 K CA 0.804 57.022 56.287 -0.116 0.000 0.962 233 K CB 0.225 32.654 32.500 -0.117 0.000 0.759 233 K HN 0.491 nan 8.250 nan 0.000 0.469 234 R N 0.647 121.064 120.500 -0.138 0.000 2.739 234 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 234 R C -1.735 174.477 176.300 -0.148 0.000 1.010 234 R CA -0.746 55.274 56.100 -0.133 0.000 0.897 234 R CB 1.516 31.722 30.300 -0.157 0.000 1.236 234 R HN -0.217 nan 8.270 nan 0.000 0.466 235 K N 3.957 124.276 120.400 -0.135 0.000 2.404 235 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 235 K C -2.277 174.190 176.600 -0.221 0.000 1.026 235 K CA -1.832 54.368 56.287 -0.145 0.000 0.951 235 K CB 1.183 33.644 32.500 -0.066 0.000 1.203 235 K HN 0.331 nan 8.250 nan 0.000 0.446 236 P HA -0.000 nan 4.420 nan 0.000 0.272 236 P C 0.066 177.226 177.300 -0.233 0.000 1.240 236 P CA -0.181 62.681 63.100 -0.398 0.000 0.791 236 P CB 0.848 32.121 31.700 -0.713 0.000 0.978 237 E N 0.076 120.189 120.200 -0.146 0.000 2.347 237 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 237 E C 0.196 176.765 176.600 -0.052 0.000 1.008 237 E CA 0.387 56.743 56.400 -0.073 0.000 0.852 237 E CB 0.189 29.866 29.700 -0.039 0.000 0.783 237 E HN 0.498 nan 8.360 nan 0.000 0.505 238 S N -1.565 114.095 115.700 -0.067 0.000 2.656 238 S HA 0.164 4.634 4.470 -0.000 0.000 0.273 238 S C 0.383 174.966 174.600 -0.028 0.000 1.168 238 S CA -0.719 57.459 58.200 -0.038 0.000 0.817 238 S CB 0.692 63.907 63.200 0.023 0.000 1.146 238 S HN 0.058 nan 8.310 nan 0.000 0.475 239 I N 0.410 120.895 120.570 -0.141 0.000 2.756 239 I HA 0.215 4.385 4.170 -0.000 0.000 0.262 239 I C 0.646 176.705 176.117 -0.096 0.000 1.225 239 I CA 1.000 62.245 61.300 -0.092 0.000 1.472 239 I CB -0.606 37.154 38.000 -0.399 0.000 1.094 239 I HN 0.631 nan 8.210 nan 0.000 0.454 240 F N -0.161 119.922 119.950 0.222 0.000 2.765 240 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 240 F C 1.318 177.212 175.800 0.157 0.000 1.111 240 F CA 0.002 58.113 58.000 0.185 0.000 1.359 240 F CB -0.438 38.634 39.000 0.121 0.000 1.097 240 F HN 0.080 nan 8.300 nan 0.000 0.577 241 D N -1.380 119.157 120.400 0.228 0.000 2.462 241 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 241 D C -0.156 176.142 176.300 -0.003 0.000 1.173 241 D CA 0.037 54.092 54.000 0.092 0.000 0.831 241 D CB -0.107 40.688 40.800 -0.009 0.000 1.001 241 D HN 0.124 nan 8.370 nan 0.000 0.499 242 Y N 1.221 121.584 120.300 0.105 0.000 2.336 242 Y HA 0.240 4.790 4.550 -0.000 0.000 0.331 242 Y C 1.297 177.282 175.900 0.142 0.000 1.211 242 Y CA 0.134 58.291 58.100 0.094 0.000 1.346 242 Y CB 0.861 39.444 38.460 0.206 0.000 1.271 242 Y HN -0.396 nan 8.280 nan 0.000 0.538 243 R N 1.930 122.565 120.500 0.225 0.000 2.807 243 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 243 R C 0.380 176.854 176.300 0.289 0.000 0.979 243 R CA -0.866 55.376 56.100 0.237 0.000 0.928 243 R CB 1.081 31.460 30.300 0.131 0.000 1.191 243 R HN 0.718 nan 8.270 nan 0.000 0.471 244 F N 2.948 123.012 119.950 0.190 0.000 2.087 244 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 244 F C 2.256 178.143 175.800 0.144 0.000 1.100 244 F CA 2.251 60.324 58.000 0.121 0.000 1.226 244 F CB 0.217 39.175 39.000 -0.071 0.000 0.983 244 F HN 0.631 nan 8.300 nan 0.000 0.479 245 E N -0.618 119.687 120.200 0.175 0.000 2.478 245 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 245 E C 1.118 177.648 176.600 -0.117 0.000 1.046 245 E CA 1.150 57.577 56.400 0.044 0.000 0.870 245 E CB -0.719 29.046 29.700 0.109 0.000 0.818 245 E HN 0.446 nan 8.360 nan 0.000 0.527 246 D N 0.400 120.651 120.400 -0.248 0.000 2.264 246 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 246 D C -0.187 175.750 176.300 -0.607 0.000 0.966 246 D CA 0.613 54.328 54.000 -0.475 0.000 0.864 246 D CB -0.123 40.274 40.800 -0.671 0.000 0.933 246 D HN 0.179 nan 8.370 nan 0.000 0.499 247 F N 0.579 120.406 119.950 -0.204 0.000 2.443 247 F HA 0.407 4.934 4.527 -0.000 0.000 0.335 247 F C 0.606 176.232 175.800 -0.291 0.000 1.104 247 F CA -0.806 57.031 58.000 -0.271 0.000 1.013 247 F CB 1.633 40.408 39.000 -0.374 0.000 1.136 247 F HN -0.376 nan 8.300 nan 0.000 0.470 248 E N 3.171 123.319 120.200 -0.087 0.000 2.275 248 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 248 E C -1.601 174.902 176.600 -0.162 0.000 0.882 248 E CA -0.657 55.673 56.400 -0.116 0.000 0.758 248 E CB 1.948 31.597 29.700 -0.084 0.000 1.195 248 E HN 0.411 nan 8.360 nan 0.000 0.419 249 I N 3.422 123.891 120.570 -0.168 0.000 2.336 249 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 249 I C 0.098 176.172 176.117 -0.071 0.000 0.991 249 I CA -0.242 60.944 61.300 -0.190 0.000 1.227 249 I CB 1.268 39.114 38.000 -0.257 0.000 1.366 249 I HN 0.633 nan 8.210 nan 0.000 0.466 250 E N 4.201 124.374 120.200 -0.046 0.000 2.212 250 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 250 E C 0.526 177.153 176.600 0.044 0.000 0.902 250 E CA -0.467 55.935 56.400 0.003 0.000 0.779 250 E CB 1.615 31.309 29.700 -0.010 0.000 1.172 250 E HN 0.817 nan 8.360 nan 0.000 0.409 251 G N 3.164 112.000 108.800 0.059 0.000 2.221 251 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 251 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 251 G C -0.759 174.218 174.900 0.130 0.000 1.041 251 G CA 0.574 45.717 45.100 0.071 0.000 0.807 251 G HN 0.490 nan 8.290 nan 0.000 0.502 252 Y N 1.012 121.305 120.300 -0.010 0.000 2.383 252 Y HA 0.534 5.084 4.550 -0.000 0.000 0.344 252 Y C 0.016 175.906 175.900 -0.017 0.000 0.986 252 Y CA -1.522 56.571 58.100 -0.011 0.000 1.175 252 Y CB 1.533 39.983 38.460 -0.016 0.000 1.152 252 Y HN 0.149 nan 8.280 nan 0.000 0.511 253 D N 8.796 129.022 120.400 -0.290 0.000 2.613 253 D HA 0.299 4.939 4.640 -0.000 0.000 0.312 253 D C -2.993 173.063 176.300 -0.407 0.000 1.202 253 D CA -1.867 51.947 54.000 -0.311 0.000 0.825 253 D CB 0.692 41.403 40.800 -0.148 0.000 1.113 253 D HN 0.263 nan 8.370 nan 0.000 0.502 254 P HA 0.150 nan 4.420 nan 0.000 0.276 254 P C 0.044 177.202 177.300 -0.237 0.000 1.252 254 P CA -0.316 62.516 63.100 -0.448 0.000 0.802 254 P CB 1.083 32.389 31.700 -0.657 0.000 1.035 255 H N 0.001 118.974 119.070 -0.162 0.000 2.660 255 H HA 0.158 4.714 4.556 -0.000 0.000 0.374 255 H C -1.769 173.502 175.328 -0.095 0.000 1.291 255 H CA -0.959 55.032 56.048 -0.094 0.000 1.437 255 H CB -0.538 29.193 29.762 -0.052 0.000 1.509 255 H HN 0.298 nan 8.280 nan 0.000 0.614 256 P HA -0.023 nan 4.420 nan 0.000 0.267 256 P C 0.158 177.473 177.300 0.025 0.000 1.200 256 P CA -0.067 63.048 63.100 0.027 0.000 0.772 256 P CB 0.276 32.000 31.700 0.039 0.000 0.855 257 G N 2.146 110.951 108.800 0.009 0.000 2.414 257 G HA2 0.286 4.246 3.960 -0.000 0.000 0.236 257 G HA3 0.286 4.246 3.960 -0.000 0.000 0.236 257 G C -0.489 174.440 174.900 0.048 0.000 1.293 257 G CA -0.223 44.883 45.100 0.009 0.000 0.869 257 G HN 0.411 nan 8.290 nan 0.000 0.556 258 I N 1.318 121.925 120.570 0.063 0.000 2.447 258 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 258 I C 0.308 176.525 176.117 0.167 0.000 1.023 258 I CA -0.791 60.592 61.300 0.138 0.000 1.083 258 I CB 2.085 40.235 38.000 0.251 0.000 1.245 258 I HN 0.469 nan 8.210 nan 0.000 0.434 259 K N 5.097 125.584 120.400 0.144 0.000 2.154 259 K HA 0.716 5.036 4.320 -0.000 0.000 0.264 259 K C -0.582 176.122 176.600 0.172 0.000 1.008 259 K CA -0.372 55.997 56.287 0.137 0.000 0.937 259 K CB 1.238 33.794 32.500 0.093 0.000 1.002 259 K HN 0.726 nan 8.250 nan 0.000 0.469 260 A N 5.351 128.259 122.820 0.147 0.000 2.431 260 A HA 0.376 4.696 4.320 -0.000 0.000 0.318 260 A C -2.455 175.206 177.584 0.128 0.000 1.330 260 A CA -1.531 50.548 52.037 0.070 0.000 0.804 260 A CB 0.444 19.469 19.000 0.042 0.000 1.135 260 A HN 0.641 nan 8.150 nan 0.000 0.483 261 P HA 0.426 nan 4.420 nan 0.000 0.275 261 P C -0.321 177.094 177.300 0.191 0.000 1.228 261 P CA -0.070 63.115 63.100 0.142 0.000 0.786 261 P CB 1.414 33.174 31.700 0.101 0.000 0.927 262 V N -1.466 118.497 119.914 0.082 0.000 2.735 262 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 262 V C -0.093 175.977 176.094 -0.040 0.000 1.061 262 V CA -1.343 60.959 62.300 0.004 0.000 0.913 262 V CB 1.272 33.089 31.823 -0.010 0.000 1.005 262 V HN 0.750 nan 8.190 nan 0.000 0.428 263 A N 4.784 127.553 122.820 -0.085 0.000 2.313 263 A HA 0.892 5.212 4.320 -0.000 0.000 0.261 263 A C 0.055 177.602 177.584 -0.061 0.000 1.090 263 A CA -0.267 51.733 52.037 -0.061 0.000 0.807 263 A CB 0.311 19.275 19.000 -0.060 0.000 1.055 263 A HN 1.535 nan 8.150 nan 0.000 0.492 264 I N 0.000 120.542 120.570 -0.046 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 264 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494