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 2d2i_1_P DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYTLDQRI LDASHRDLRR DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 T N 3.628 118.175 114.554 -0.013 0.000 2.866 2 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 2 T C 0.454 175.139 174.700 -0.025 0.000 1.005 2 T CA -0.045 62.048 62.100 -0.011 0.000 1.162 2 T CB -0.055 68.818 68.868 0.009 0.000 0.968 2 T HN 0.561 nan 8.240 nan 0.000 0.530 3 I N 2.730 123.274 120.570 -0.044 0.000 2.577 3 I HA 0.597 4.767 4.170 -0.000 0.000 0.300 3 I C 0.187 176.256 176.117 -0.079 0.000 0.990 3 I CA -1.329 59.935 61.300 -0.060 0.000 1.283 3 I CB 1.120 39.073 38.000 -0.078 0.000 1.411 3 I HN 0.507 nan 8.210 nan 0.000 0.515 4 R N 4.335 124.788 120.500 -0.078 0.000 2.234 4 R HA 0.570 4.910 4.340 -0.000 0.000 0.324 4 R C -0.941 175.260 176.300 -0.165 0.000 1.054 4 R CA -0.548 55.491 56.100 -0.101 0.000 0.912 4 R CB 1.493 31.758 30.300 -0.057 0.000 1.030 4 R HN 0.529 nan 8.270 nan 0.000 0.455 5 V N 1.774 121.557 119.914 -0.218 0.000 2.667 5 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 5 V C -0.152 175.758 176.094 -0.308 0.000 1.048 5 V CA -0.903 61.227 62.300 -0.284 0.000 0.928 5 V CB 1.864 33.499 31.823 -0.312 0.000 1.004 5 V HN 0.886 nan 8.190 nan 0.000 0.444 6 A N 4.080 126.665 122.820 -0.391 0.000 2.422 6 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 6 A C -1.059 176.328 177.584 -0.328 0.000 1.041 6 A CA -0.508 51.292 52.037 -0.395 0.000 0.708 6 A CB 1.086 19.598 19.000 -0.813 0.000 1.257 6 A HN 0.729 nan 8.150 nan 0.000 0.414 7 I N 1.978 122.452 120.570 -0.160 0.000 2.331 7 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 7 I C -0.077 176.070 176.117 0.050 0.000 0.998 7 I CA -0.432 60.810 61.300 -0.096 0.000 1.267 7 I CB 1.607 39.630 38.000 0.038 0.000 1.386 7 I HN 0.677 nan 8.210 nan 0.000 0.476 8 N N 4.614 123.349 118.700 0.058 0.000 2.476 8 N HA 0.593 5.333 4.740 -0.000 0.000 0.257 8 N C -0.405 175.233 175.510 0.214 0.000 0.970 8 N CA 0.005 53.185 53.050 0.217 0.000 0.938 8 N CB 1.304 39.961 38.487 0.285 0.000 1.144 8 N HN 0.831 nan 8.380 nan 0.000 0.500 9 G N 2.935 111.885 108.800 0.250 0.000 2.860 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.547 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.547 9 G C -0.616 174.461 174.900 0.295 0.000 1.103 9 G CA -0.781 44.460 45.100 0.236 0.000 1.126 9 G HN 0.500 nan 8.290 nan 0.000 0.490 10 F N 3.397 123.416 119.950 0.115 0.000 2.913 10 F HA 0.484 5.011 4.527 0.000 0.000 0.306 10 F C 1.295 177.161 175.800 0.111 0.000 1.205 10 F CA -0.153 57.919 58.000 0.119 0.000 1.359 10 F CB -0.250 38.828 39.000 0.130 0.000 1.260 10 F HN 0.581 nan 8.300 nan 0.000 0.545 11 G N 0.835 109.685 108.800 0.084 0.000 2.582 11 G HA2 0.102 4.062 3.960 -0.000 0.000 0.232 11 G HA3 0.102 4.062 3.960 -0.000 0.000 0.232 11 G C 1.180 176.047 174.900 -0.054 0.000 1.458 11 G CA -0.361 44.749 45.100 0.016 0.000 1.062 11 G HN 0.124 nan 8.290 nan 0.000 0.566 12 R N -0.724 119.775 120.500 -0.001 0.000 2.094 12 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 12 R C 2.451 178.773 176.300 0.036 0.000 1.137 12 R CA 0.981 57.089 56.100 0.012 0.000 0.943 12 R CB -1.030 29.300 30.300 0.049 0.000 0.850 12 R HN 0.415 nan 8.270 nan 0.000 0.433 13 I N 0.017 120.631 120.570 0.073 0.000 2.252 13 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 13 I C 2.427 178.630 176.117 0.143 0.000 1.102 13 I CA 1.410 62.791 61.300 0.135 0.000 1.385 13 I CB -1.851 36.250 38.000 0.168 0.000 1.064 13 I HN 0.222 nan 8.210 nan 0.000 0.414 14 G N 1.259 110.116 108.800 0.096 0.000 2.446 14 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 14 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 14 G C 1.886 176.854 174.900 0.114 0.000 1.168 14 G CA 0.453 45.646 45.100 0.154 0.000 0.771 14 G HN 0.337 nan 8.290 nan 0.000 0.551 15 R N 0.059 120.418 120.500 -0.236 0.000 2.073 15 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 15 R C 2.362 178.641 176.300 -0.035 0.000 1.120 15 R CA 0.829 56.713 56.100 -0.360 0.000 0.967 15 R CB -0.487 29.464 30.300 -0.583 0.000 0.862 15 R HN 0.318 nan 8.270 nan 0.000 0.436 16 N N 0.744 119.462 118.700 0.030 0.000 2.084 16 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 16 N C 1.723 177.229 175.510 -0.006 0.000 1.030 16 N CA 1.297 54.394 53.050 0.078 0.000 0.849 16 N CB -0.203 38.365 38.487 0.135 0.000 1.012 16 N HN 0.079 nan 8.380 nan 0.000 0.423 17 F N 2.289 122.211 119.950 -0.047 0.000 2.091 17 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 17 F C 2.346 178.171 175.800 0.041 0.000 1.103 17 F CA 1.179 59.148 58.000 -0.051 0.000 1.228 17 F CB -0.543 38.447 39.000 -0.016 0.000 0.984 17 F HN -0.023 nan 8.300 nan 0.000 0.477 18 L N 0.253 121.628 121.223 0.254 0.000 2.012 18 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 18 L C 2.771 179.800 176.870 0.265 0.000 1.073 18 L CA 1.667 56.711 54.840 0.340 0.000 0.748 18 L CB -0.474 41.955 42.059 0.618 0.000 0.891 18 L HN 0.173 nan 8.230 nan 0.000 0.431 19 R N -1.186 119.354 120.500 0.067 0.000 2.096 19 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 19 R C 2.284 178.585 176.300 0.001 0.000 1.127 19 R CA 1.648 57.695 56.100 -0.088 0.000 0.968 19 R CB -0.627 29.538 30.300 -0.224 0.000 0.861 19 R HN 0.491 nan 8.270 nan 0.000 0.440 20 C N -0.659 118.486 119.300 -0.259 0.000 2.432 20 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 20 C C 2.337 177.208 174.990 -0.199 0.000 1.249 20 C CA 0.136 58.885 59.018 -0.448 0.000 1.725 20 C CB -1.079 26.208 27.740 -0.755 0.000 2.028 20 C HN 0.665 nan 8.230 nan 0.000 0.477 21 W N 0.717 121.736 121.300 -0.470 0.000 2.333 21 W HA -0.146 4.514 4.660 -0.000 0.000 0.316 21 W C 2.104 178.477 176.519 -0.244 0.000 1.215 21 W CA 1.320 58.394 57.345 -0.452 0.000 1.278 21 W CB -1.009 28.060 29.460 -0.651 0.000 1.154 21 W HN 0.335 nan 8.180 nan 0.000 0.486 22 F N 0.511 120.361 119.950 -0.167 0.000 2.250 22 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 22 F C 2.516 178.221 175.800 -0.158 0.000 1.077 22 F CA 1.629 59.477 58.000 -0.255 0.000 1.348 22 F CB -0.839 38.237 39.000 0.126 0.000 1.040 22 F HN 0.028 nan 8.300 nan 0.000 0.509 23 G N -0.708 108.153 108.800 0.102 0.000 2.813 23 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 23 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 23 G C 0.739 175.633 174.900 -0.011 0.000 1.150 23 G CA -0.208 44.950 45.100 0.097 0.000 0.785 23 G HN -0.105 nan 8.290 nan 0.000 0.535 24 R N 0.814 121.239 120.500 -0.126 0.000 2.401 24 R HA 0.183 4.523 4.340 -0.000 0.000 0.299 24 R C 1.481 177.709 176.300 -0.121 0.000 1.064 24 R CA -0.177 55.849 56.100 -0.122 0.000 1.000 24 R CB 0.710 30.923 30.300 -0.145 0.000 0.973 24 R HN 0.425 nan 8.270 nan 0.000 0.438 25 Q N 1.646 121.407 119.800 -0.064 0.000 2.047 25 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 25 Q C 0.116 176.073 176.000 -0.071 0.000 1.005 25 Q CA 1.624 57.395 55.803 -0.053 0.000 0.866 25 Q CB -0.037 28.680 28.738 -0.036 0.000 0.938 25 Q HN 0.532 nan 8.270 nan 0.000 0.414 26 N N -1.302 117.360 118.700 -0.063 0.000 2.571 26 N HA 0.480 5.220 4.740 -0.000 0.000 0.273 26 N C -1.281 174.208 175.510 -0.035 0.000 1.340 26 N CA -0.241 52.778 53.050 -0.052 0.000 0.789 26 N CB 2.449 40.919 38.487 -0.029 0.000 1.514 26 N HN 0.064 nan 8.380 nan 0.000 0.499 27 T N -0.983 113.572 114.554 0.001 0.000 2.830 27 T HA 0.271 4.621 4.350 -0.000 0.000 0.322 27 T C -1.679 173.072 174.700 0.084 0.000 1.501 27 T CA -0.418 61.733 62.100 0.085 0.000 1.036 27 T CB 1.073 70.098 68.868 0.261 0.000 1.379 27 T HN 0.330 nan 8.240 nan 0.000 0.493 28 D N 2.400 122.844 120.400 0.074 0.000 2.571 28 D HA 0.332 4.972 4.640 -0.000 0.000 0.239 28 D C -0.016 176.298 176.300 0.024 0.000 1.267 28 D CA 0.132 54.151 54.000 0.032 0.000 0.823 28 D CB 0.474 41.270 40.800 -0.007 0.000 1.056 28 D HN 0.387 nan 8.370 nan 0.000 0.494 29 L N 0.099 121.370 121.223 0.081 0.000 2.303 29 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 29 L C -0.172 176.708 176.870 0.016 0.000 1.011 29 L CA -0.875 53.938 54.840 -0.045 0.000 0.818 29 L CB 2.023 43.938 42.059 -0.240 0.000 1.326 29 L HN -0.310 nan 8.230 nan 0.000 0.435 30 E N 0.949 121.051 120.200 -0.162 0.000 2.528 30 E HA 0.284 4.634 4.350 -0.000 0.000 0.277 30 E C -1.462 174.966 176.600 -0.287 0.000 0.980 30 E CA -0.384 55.962 56.400 -0.090 0.000 0.796 30 E CB 1.566 31.273 29.700 0.011 0.000 1.427 30 E HN 0.238 nan 8.360 nan 0.000 0.394 31 V N 4.753 124.307 119.914 -0.600 0.000 2.485 31 V HA 0.084 4.204 4.120 -0.000 0.000 0.287 31 V C 1.285 177.289 176.094 -0.151 0.000 1.022 31 V CA 0.622 62.664 62.300 -0.430 0.000 1.067 31 V CB 0.776 32.297 31.823 -0.503 0.000 0.967 31 V HN 0.653 nan 8.190 nan 0.000 0.479 32 V N 1.623 121.459 119.914 -0.130 0.000 3.562 32 V HA 0.773 4.893 4.120 -0.000 0.000 0.270 32 V C 0.518 176.554 176.094 -0.097 0.000 1.418 32 V CA 0.613 62.859 62.300 -0.091 0.000 1.033 32 V CB 0.207 31.970 31.823 -0.100 0.000 0.820 32 V HN 0.875 nan 8.190 nan 0.000 0.441 33 A N 0.191 122.977 122.820 -0.056 0.000 2.566 33 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 33 A C -1.245 176.376 177.584 0.062 0.000 1.112 33 A CA -0.703 51.366 52.037 0.054 0.000 0.707 33 A CB 1.958 21.152 19.000 0.323 0.000 1.302 33 A HN 0.357 nan 8.150 nan 0.000 0.409 34 I N 1.349 121.993 120.570 0.124 0.000 2.571 34 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 34 I C -0.935 175.280 176.117 0.163 0.000 1.134 34 I CA -0.560 60.771 61.300 0.051 0.000 1.052 34 I CB 2.252 40.110 38.000 -0.237 0.000 1.237 34 I HN 0.677 nan 8.210 nan 0.000 0.435 35 N N 6.079 124.934 118.700 0.258 0.000 2.434 35 N HA 0.331 5.071 4.740 -0.000 0.000 0.272 35 N C -1.100 174.530 175.510 0.200 0.000 1.040 35 N CA -0.077 53.130 53.050 0.262 0.000 0.956 35 N CB 0.965 39.659 38.487 0.346 0.000 1.108 35 N HN 0.726 nan 8.380 nan 0.000 0.481 36 N N 1.416 120.212 118.700 0.161 0.000 2.287 36 N HA 0.098 4.838 4.740 -0.000 0.000 0.289 36 N C 0.160 175.756 175.510 0.143 0.000 1.066 36 N CA -0.436 52.717 53.050 0.172 0.000 0.841 36 N CB 1.158 39.734 38.487 0.149 0.000 1.599 36 N HN 0.559 nan 8.380 nan 0.000 0.476 37 T N -0.764 113.876 114.554 0.144 0.000 3.077 37 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 37 T C 0.600 175.355 174.700 0.093 0.000 1.146 37 T CA 0.652 62.817 62.100 0.109 0.000 1.091 37 T CB -0.112 68.814 68.868 0.098 0.000 0.892 37 T HN 0.257 nan 8.240 nan 0.000 0.533 38 S N 1.108 116.870 115.700 0.103 0.000 2.810 38 S HA 0.522 4.992 4.470 -0.000 0.000 0.315 38 S C -0.727 173.918 174.600 0.075 0.000 1.138 38 S CA -0.995 57.255 58.200 0.083 0.000 0.889 38 S CB 1.510 64.763 63.200 0.088 0.000 1.236 38 S HN 0.662 nan 8.310 nan 0.000 0.548 39 D N 0.637 121.069 120.400 0.054 0.000 2.393 39 D HA 0.475 5.114 4.640 -0.000 0.000 0.246 39 D C 0.980 177.297 176.300 0.028 0.000 1.275 39 D CA -0.196 53.831 54.000 0.046 0.000 0.979 39 D CB 0.219 41.039 40.800 0.034 0.000 1.101 39 D HN 0.444 nan 8.370 nan 0.000 0.505 40 A N -0.563 122.276 122.820 0.031 0.000 2.014 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 40 A C 2.132 179.589 177.584 -0.212 0.000 1.163 40 A CA 1.145 53.190 52.037 0.013 0.000 0.652 40 A CB -0.667 18.415 19.000 0.138 0.000 0.808 40 A HN 0.575 nan 8.150 nan 0.000 0.449 41 R N -0.350 119.894 120.500 -0.427 0.000 2.080 41 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 41 R C 2.025 178.100 176.300 -0.375 0.000 1.137 41 R CA 2.197 57.727 56.100 -0.951 0.000 0.943 41 R CB -0.761 29.216 30.300 -0.538 0.000 0.846 41 R HN 0.461 nan 8.270 nan 0.000 0.431 42 T N 0.771 115.250 114.554 -0.125 0.000 2.833 42 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 42 T C 1.763 176.550 174.700 0.145 0.000 1.054 42 T CA 1.295 63.418 62.100 0.038 0.000 1.135 42 T CB -0.215 68.689 68.868 0.061 0.000 0.869 42 T HN 0.461 nan 8.240 nan 0.000 0.466 43 A N 1.372 124.274 122.820 0.135 0.000 1.898 43 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 43 A C 2.630 180.417 177.584 0.338 0.000 1.181 43 A CA 1.619 53.839 52.037 0.306 0.000 0.620 43 A CB -1.015 18.096 19.000 0.186 0.000 0.819 43 A HN 0.496 nan 8.150 nan 0.000 0.442 44 A N -1.203 121.721 122.820 0.173 0.000 1.969 44 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 44 A C 1.981 179.695 177.584 0.216 0.000 1.169 44 A CA 1.977 54.132 52.037 0.197 0.000 0.635 44 A CB -0.753 18.342 19.000 0.158 0.000 0.810 44 A HN 0.745 nan 8.150 nan 0.000 0.445 45 H N 0.030 119.167 119.070 0.111 0.000 2.299 45 H HA 0.063 4.619 4.556 -0.000 0.000 0.302 45 H C 1.637 177.100 175.328 0.226 0.000 1.078 45 H CA 1.910 58.072 56.048 0.190 0.000 1.323 45 H CB -0.233 29.603 29.762 0.123 0.000 1.381 45 H HN 0.333 nan 8.280 nan 0.000 0.498 46 L N -0.180 121.125 121.223 0.136 0.000 2.376 46 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 46 L C 2.141 179.030 176.870 0.031 0.000 1.133 46 L CA 0.308 55.179 54.840 0.052 0.000 0.816 46 L CB -0.200 41.918 42.059 0.099 0.000 0.933 46 L HN 0.303 nan 8.230 nan 0.000 0.449 47 L N 0.067 121.366 121.223 0.127 0.000 2.072 47 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 47 L C 2.354 179.300 176.870 0.127 0.000 1.079 47 L CA 1.772 56.710 54.840 0.163 0.000 0.752 47 L CB -0.312 41.976 42.059 0.381 0.000 0.906 47 L HN 0.220 nan 8.230 nan 0.000 0.436 48 E N -1.709 118.494 120.200 0.006 0.000 2.086 48 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 48 E C -0.314 175.993 176.600 -0.489 0.000 0.975 48 E CA 0.380 56.632 56.400 -0.247 0.000 0.813 48 E CB 0.052 29.460 29.700 -0.486 0.000 0.768 48 E HN 0.471 nan 8.360 nan 0.000 0.457 49 Y N 0.908 121.146 120.300 -0.104 0.000 2.369 49 Y HA 0.332 4.882 4.550 -0.000 0.000 0.337 49 Y C -0.566 175.278 175.900 -0.093 0.000 0.961 49 Y CA -0.964 57.062 58.100 -0.123 0.000 1.186 49 Y CB 1.256 39.571 38.460 -0.242 0.000 1.139 49 Y HN -0.130 nan 8.280 nan 0.000 0.494 50 D N 1.295 121.728 120.400 0.056 0.000 2.629 50 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 50 D C 0.195 176.516 176.300 0.036 0.000 1.126 50 D CA -0.174 53.844 54.000 0.030 0.000 0.852 50 D CB 2.045 42.843 40.800 -0.003 0.000 1.335 50 D HN 0.480 nan 8.370 nan 0.000 0.518 51 S N 1.680 117.404 115.700 0.040 0.000 2.442 51 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 51 S C 1.695 176.305 174.600 0.016 0.000 1.007 51 S CA 0.584 58.806 58.200 0.037 0.000 0.965 51 S CB 0.414 63.642 63.200 0.048 0.000 0.773 51 S HN 0.463 nan 8.310 nan 0.000 0.504 52 V N 0.224 120.142 119.914 0.006 0.000 2.908 52 V HA 0.220 4.340 4.120 -0.000 0.000 0.240 52 V C 1.675 177.738 176.094 -0.052 0.000 1.117 52 V CA 0.566 62.855 62.300 -0.017 0.000 1.133 52 V CB -0.185 31.636 31.823 -0.002 0.000 0.857 52 V HN 0.343 nan 8.190 nan 0.000 0.478 53 L N 0.230 121.422 121.223 -0.051 0.000 2.418 53 L HA 0.430 4.770 4.340 -0.000 0.000 0.218 53 L C 1.289 178.104 176.870 -0.091 0.000 1.125 53 L CA 0.952 55.728 54.840 -0.106 0.000 0.835 53 L CB -0.486 41.518 42.059 -0.092 0.000 0.953 53 L HN 0.547 nan 8.230 nan 0.000 0.454 54 G N 0.547 109.322 108.800 -0.041 0.000 2.725 54 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 54 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 54 G C -0.326 174.571 174.900 -0.005 0.000 1.357 54 G CA -0.454 44.636 45.100 -0.017 0.000 0.866 54 G HN 0.240 nan 8.290 nan 0.000 0.548 55 R N -0.757 119.744 120.500 0.002 0.000 2.491 55 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 55 R C -0.148 176.162 176.300 0.016 0.000 1.072 55 R CA -0.571 55.498 56.100 -0.052 0.000 1.048 55 R CB 0.077 30.341 30.300 -0.061 0.000 0.983 55 R HN 0.568 nan 8.270 nan 0.000 0.450 56 F N 5.302 125.124 119.950 -0.214 0.000 2.434 56 F HA 0.096 4.623 4.527 -0.000 0.000 0.358 56 F C 0.079 175.784 175.800 -0.158 0.000 1.136 56 F CA -1.213 56.696 58.000 -0.151 0.000 1.157 56 F CB -0.122 38.800 39.000 -0.131 0.000 1.167 56 F HN 0.569 nan 8.300 nan 0.000 0.539 57 N N 5.221 123.921 118.700 -0.000 0.000 2.498 57 N HA 0.426 5.166 4.740 -0.000 0.000 0.277 57 N C -1.083 174.154 175.510 -0.455 0.000 1.208 57 N CA 0.115 53.048 53.050 -0.194 0.000 1.029 57 N CB -0.094 38.357 38.487 -0.060 0.000 1.403 57 N HN 0.695 nan 8.380 nan 0.000 0.500 58 A N 2.524 124.960 122.820 -0.640 0.000 2.601 58 A HA 0.223 4.543 4.320 -0.000 0.000 0.291 58 A C -1.549 175.758 177.584 -0.462 0.000 1.075 58 A CA -0.872 50.761 52.037 -0.674 0.000 0.671 58 A CB 1.017 19.267 19.000 -1.249 0.000 1.277 58 A HN 0.515 nan 8.150 nan 0.000 0.417 59 D N 1.758 121.957 120.400 -0.334 0.000 2.383 59 D HA 0.329 4.969 4.640 -0.000 0.000 0.245 59 D C -0.495 175.682 176.300 -0.203 0.000 1.263 59 D CA 0.880 54.754 54.000 -0.210 0.000 0.936 59 D CB 0.242 40.958 40.800 -0.140 0.000 1.053 59 D HN 0.392 nan 8.370 nan 0.000 0.507 60 I N 2.082 122.553 120.570 -0.165 0.000 2.328 60 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 60 I C 0.508 176.642 176.117 0.029 0.000 1.012 60 I CA -0.392 60.859 61.300 -0.081 0.000 1.195 60 I CB 1.073 39.026 38.000 -0.079 0.000 1.350 60 I HN 0.155 nan 8.210 nan 0.000 0.464 61 S N 5.868 121.605 115.700 0.061 0.000 2.671 61 S HA 0.811 5.281 4.470 -0.000 0.000 0.299 61 S C -0.997 173.714 174.600 0.185 0.000 1.116 61 S CA -0.717 57.538 58.200 0.092 0.000 0.912 61 S CB 2.243 65.450 63.200 0.010 0.000 1.130 61 S HN 0.574 nan 8.310 nan 0.000 0.501 62 Y N -0.598 119.729 120.300 0.046 0.000 2.544 62 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 62 Y C -1.272 174.654 175.900 0.043 0.000 1.062 62 Y CA -0.900 57.231 58.100 0.052 0.000 1.023 62 Y CB 0.907 39.412 38.460 0.075 0.000 1.308 62 Y HN 0.888 nan 8.280 nan 0.000 0.457 63 D N 1.080 121.531 120.400 0.085 0.000 2.525 63 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 63 D C 0.723 177.127 176.300 0.174 0.000 1.072 63 D CA -0.494 53.511 54.000 0.008 0.000 1.067 63 D CB 1.801 42.609 40.800 0.013 0.000 1.282 63 D HN 0.785 nan 8.370 nan 0.000 0.587 64 E N -0.859 119.412 120.200 0.119 0.000 2.171 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 64 E C -0.030 176.655 176.600 0.141 0.000 0.997 64 E CA 1.606 58.095 56.400 0.148 0.000 0.810 64 E CB -0.119 29.638 29.700 0.095 0.000 0.738 64 E HN 0.538 nan 8.360 nan 0.000 0.467 65 N N -0.785 117.986 118.700 0.118 0.000 2.475 65 N HA 0.077 4.817 4.740 -0.000 0.000 0.272 65 N C -1.155 174.409 175.510 0.090 0.000 1.482 65 N CA -0.007 53.108 53.050 0.109 0.000 0.863 65 N CB 1.086 39.636 38.487 0.106 0.000 1.400 65 N HN 0.051 nan 8.380 nan 0.000 0.489 66 S N -0.733 115.026 115.700 0.098 0.000 2.615 66 S HA 0.733 5.203 4.470 -0.000 0.000 0.269 66 S C -1.640 173.027 174.600 0.113 0.000 1.161 66 S CA -0.846 57.396 58.200 0.069 0.000 0.817 66 S CB 1.338 64.559 63.200 0.035 0.000 1.131 66 S HN 0.106 nan 8.310 nan 0.000 0.467 67 I N 0.911 121.537 120.570 0.094 0.000 2.722 67 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 67 I C -1.103 175.082 176.117 0.113 0.000 1.161 67 I CA -0.318 61.061 61.300 0.132 0.000 1.032 67 I CB 2.789 40.855 38.000 0.110 0.000 1.244 67 I HN 0.820 nan 8.210 nan 0.000 0.421 68 T N 5.027 119.646 114.554 0.109 0.000 2.848 68 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 68 T C -0.851 173.880 174.700 0.052 0.000 0.995 68 T CA -0.509 61.643 62.100 0.087 0.000 0.970 68 T CB 1.961 70.861 68.868 0.053 0.000 0.976 68 T HN 0.162 nan 8.240 nan 0.000 0.441 69 V N 4.112 124.057 119.914 0.051 0.000 2.419 69 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 69 V C 0.230 176.244 176.094 -0.134 0.000 1.017 69 V CA -1.001 61.211 62.300 -0.146 0.000 0.844 69 V CB 0.793 32.405 31.823 -0.351 0.000 1.011 69 V HN 1.111 nan 8.190 nan 0.000 0.429 70 N N 4.131 122.740 118.700 -0.152 0.000 2.738 70 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 70 N C 1.169 176.692 175.510 0.022 0.000 1.047 70 N CA 0.525 53.527 53.050 -0.081 0.000 0.707 70 N CB -0.777 37.655 38.487 -0.093 0.000 0.937 70 N HN 1.341 nan 8.380 nan 0.000 0.545 71 G N -0.412 108.402 108.800 0.024 0.000 2.363 71 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.238 71 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.238 71 G C 0.039 174.991 174.900 0.086 0.000 1.062 71 G CA 0.610 45.737 45.100 0.045 0.000 0.629 71 G HN 0.412 nan 8.290 nan 0.000 0.514 72 K N 2.229 122.724 120.400 0.160 0.000 2.349 72 K HA 0.444 4.764 4.320 -0.000 0.000 0.289 72 K C -0.291 176.420 176.600 0.185 0.000 1.064 72 K CA 0.241 56.652 56.287 0.207 0.000 0.947 72 K CB 0.795 33.508 32.500 0.357 0.000 1.007 72 K HN 0.200 nan 8.250 nan 0.000 0.478 73 T N 4.154 118.775 114.554 0.111 0.000 2.837 73 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 73 T C 0.024 174.758 174.700 0.057 0.000 0.984 73 T CA -0.524 61.623 62.100 0.078 0.000 1.049 73 T CB 0.640 69.527 68.868 0.030 0.000 0.947 73 T HN 0.366 nan 8.240 nan 0.000 0.472 74 M N 2.943 122.577 119.600 0.055 0.000 2.197 74 M HA 0.371 4.851 4.480 -0.000 0.000 0.301 74 M C -0.206 176.074 176.300 -0.033 0.000 0.987 74 M CA -0.829 54.477 55.300 0.009 0.000 0.921 74 M CB 1.973 34.609 32.600 0.059 0.000 1.569 74 M HN 0.319 nan 8.290 nan 0.000 0.431 75 K N 2.876 123.203 120.400 -0.121 0.000 2.436 75 K HA 0.329 4.649 4.320 -0.000 0.000 0.275 75 K C -0.585 176.022 176.600 0.011 0.000 0.999 75 K CA 0.070 56.282 56.287 -0.126 0.000 0.980 75 K CB 0.868 33.102 32.500 -0.445 0.000 0.919 75 K HN 0.506 nan 8.250 nan 0.000 0.484 76 I N 2.997 123.608 120.570 0.068 0.000 2.412 76 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 76 I C -0.170 176.055 176.117 0.181 0.000 0.987 76 I CA -0.603 60.756 61.300 0.098 0.000 1.180 76 I CB 1.560 39.599 38.000 0.065 0.000 1.340 76 I HN 0.351 nan 8.210 nan 0.000 0.455 77 V N 6.648 126.684 119.914 0.204 0.000 3.078 77 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 77 V C -1.123 175.048 176.094 0.128 0.000 1.138 77 V CA -0.469 61.947 62.300 0.192 0.000 1.007 77 V CB 2.315 34.283 31.823 0.241 0.000 1.045 77 V HN 0.963 nan 8.190 nan 0.000 0.432 78 C N 1.900 121.249 119.300 0.082 0.000 2.978 78 C HA 0.736 5.196 4.460 -0.000 0.000 0.274 78 C C -0.981 174.031 174.990 0.038 0.000 1.087 78 C CA -0.811 58.251 59.018 0.072 0.000 1.453 78 C CB -0.815 26.968 27.740 0.071 0.000 1.838 78 C HN 0.779 nan 8.230 nan 0.000 0.470 79 D N 1.753 122.169 120.400 0.027 0.000 2.549 79 D HA 0.316 4.956 4.640 -0.000 0.000 0.251 79 D C 0.821 177.140 176.300 0.031 0.000 1.153 79 D CA -0.353 53.641 54.000 -0.010 0.000 0.861 79 D CB 1.709 42.450 40.800 -0.098 0.000 1.207 79 D HN 0.440 nan 8.370 nan 0.000 0.543 80 R N 1.391 121.919 120.500 0.046 0.000 2.237 80 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 80 R C 0.419 176.791 176.300 0.119 0.000 1.080 80 R CA 0.460 56.620 56.100 0.100 0.000 0.995 80 R CB -0.147 30.198 30.300 0.076 0.000 0.875 80 R HN 0.425 nan 8.270 nan 0.000 0.462 81 N N 0.779 119.483 118.700 0.006 0.000 2.469 81 N HA 0.134 4.874 4.740 -0.000 0.000 0.253 81 N C -2.116 173.260 175.510 -0.224 0.000 0.970 81 N CA -1.805 51.201 53.050 -0.074 0.000 0.940 81 N CB 1.769 40.209 38.487 -0.078 0.000 1.128 81 N HN -0.246 nan 8.380 nan 0.000 0.503 82 P HA -0.149 nan 4.420 nan 0.000 0.219 82 P C 1.209 178.217 177.300 -0.487 0.000 1.146 82 P CA 0.508 63.258 63.100 -0.584 0.000 0.808 82 P CB 0.295 31.337 31.700 -1.097 0.000 0.779 83 L N -0.735 120.267 121.223 -0.368 0.000 2.191 83 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 83 L C 1.400 178.104 176.870 -0.277 0.000 1.103 83 L CA 1.832 56.506 54.840 -0.277 0.000 0.769 83 L CB -1.937 40.005 42.059 -0.195 0.000 0.908 83 L HN 0.100 nan 8.230 nan 0.000 0.438 84 N N -1.357 117.170 118.700 -0.289 0.000 2.336 84 N HA 0.076 4.816 4.740 -0.000 0.000 0.189 84 N C 0.240 175.503 175.510 -0.412 0.000 1.113 84 N CA -0.259 52.621 53.050 -0.284 0.000 0.858 84 N CB 0.285 38.647 38.487 -0.209 0.000 0.970 84 N HN 0.207 nan 8.380 nan 0.000 0.471 85 L N 2.230 123.099 121.223 -0.589 0.000 2.426 85 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 85 L C -1.526 174.752 176.870 -0.987 0.000 1.169 85 L CA -1.380 52.880 54.840 -0.965 0.000 0.836 85 L CB 0.398 41.557 42.059 -1.501 0.000 1.112 85 L HN -0.071 nan 8.230 nan 0.000 0.465 86 P HA -0.032 nan 4.420 nan 0.000 0.226 86 P C 0.523 177.549 177.300 -0.456 0.000 1.758 86 P CA 0.129 62.704 63.100 -0.874 0.000 0.896 86 P CB -0.181 30.674 31.700 -1.409 0.000 1.784 87 W N 0.796 121.972 121.300 -0.206 0.000 2.378 87 W HA -0.171 4.489 4.660 -0.000 0.000 0.313 87 W C 2.437 178.948 176.519 -0.014 0.000 1.197 87 W CA 0.138 57.461 57.345 -0.036 0.000 1.304 87 W CB -0.518 28.951 29.460 0.015 0.000 1.148 87 W HN 0.031 nan 8.180 nan 0.000 0.494 88 K N 1.441 121.951 120.400 0.182 0.000 2.020 88 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 88 K C 1.505 178.165 176.600 0.099 0.000 1.050 88 K CA 2.167 58.518 56.287 0.108 0.000 0.929 88 K CB -0.569 31.951 32.500 0.034 0.000 0.714 88 K HN -0.062 nan 8.250 nan 0.000 0.443 89 E N -0.750 119.458 120.200 0.014 0.000 2.085 89 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 89 E C 1.464 178.216 176.600 0.252 0.000 0.994 89 E CA 1.401 57.816 56.400 0.025 0.000 0.801 89 E CB -0.355 29.236 29.700 -0.181 0.000 0.743 89 E HN 0.438 nan 8.360 nan 0.000 0.453 90 W N 0.901 122.293 121.300 0.154 0.000 3.345 90 W HA 0.185 4.845 4.660 -0.000 0.000 0.282 90 W C 0.019 176.601 176.519 0.104 0.000 1.302 90 W CA 0.221 57.653 57.345 0.146 0.000 1.724 90 W CB -0.598 28.995 29.460 0.222 0.000 1.104 90 W HN 0.116 nan 8.180 nan 0.000 0.694 91 D N 0.591 121.167 120.400 0.293 0.000 2.705 91 D HA -0.200 4.439 4.640 -0.000 0.000 0.240 91 D C -0.354 176.021 176.300 0.125 0.000 1.137 91 D CA 0.422 54.525 54.000 0.171 0.000 0.677 91 D CB -1.075 39.801 40.800 0.127 0.000 1.049 91 D HN -0.118 nan 8.370 nan 0.000 0.427 92 I N 1.489 122.137 120.570 0.130 0.000 2.352 92 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 92 I C 1.621 177.700 176.117 -0.063 0.000 1.036 92 I CA -0.165 61.114 61.300 -0.034 0.000 1.336 92 I CB 1.072 38.932 38.000 -0.233 0.000 1.407 92 I HN 0.104 nan 8.210 nan 0.000 0.497 93 D N 4.612 124.963 120.400 -0.082 0.000 2.146 93 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 93 D C 0.486 176.732 176.300 -0.091 0.000 0.973 93 D CA 1.214 55.182 54.000 -0.054 0.000 0.860 93 D CB 0.503 41.276 40.800 -0.045 0.000 1.015 93 D HN 0.237 nan 8.370 nan 0.000 0.465 94 L N 0.599 121.727 121.223 -0.158 0.000 2.342 94 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 94 L C -1.125 175.553 176.870 -0.320 0.000 1.008 94 L CA -0.864 53.863 54.840 -0.189 0.000 0.818 94 L CB 2.249 44.215 42.059 -0.155 0.000 1.296 94 L HN -0.168 nan 8.230 nan 0.000 0.427 95 V N 5.165 124.875 119.914 -0.341 0.000 2.525 95 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 95 V C -0.807 175.056 176.094 -0.385 0.000 1.034 95 V CA -0.548 61.476 62.300 -0.460 0.000 0.863 95 V CB 1.627 33.066 31.823 -0.641 0.000 0.999 95 V HN 0.652 nan 8.190 nan 0.000 0.423 96 I N 5.443 125.767 120.570 -0.410 0.000 2.483 96 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 96 I C 0.523 176.476 176.117 -0.272 0.000 1.112 96 I CA 0.400 61.449 61.300 -0.418 0.000 1.350 96 I CB 0.636 38.195 38.000 -0.734 0.000 1.419 96 I HN 0.814 nan 8.210 nan 0.000 0.523 97 E N 5.084 125.178 120.200 -0.177 0.000 1.924 97 E HA 0.205 4.555 4.350 -0.000 0.000 0.261 97 E C 0.034 176.653 176.600 0.032 0.000 1.088 97 E CA -0.138 56.234 56.400 -0.046 0.000 0.909 97 E CB 0.101 29.813 29.700 0.020 0.000 1.112 97 E HN 0.458 nan 8.360 nan 0.000 0.425 98 S N 1.522 117.247 115.700 0.041 0.000 2.484 98 S HA 0.051 4.521 4.470 -0.000 0.000 0.242 98 S C 1.009 175.667 174.600 0.097 0.000 1.158 98 S CA -0.017 58.222 58.200 0.065 0.000 1.162 98 S CB -0.037 63.192 63.200 0.048 0.000 0.850 98 S HN 0.432 nan 8.310 nan 0.000 0.477 99 T N -2.939 111.686 114.554 0.119 0.000 3.037 99 T HA 0.424 4.774 4.350 -0.000 0.000 0.252 99 T C 1.784 176.492 174.700 0.013 0.000 1.073 99 T CA 0.800 62.955 62.100 0.092 0.000 1.091 99 T CB -0.434 68.509 68.868 0.124 0.000 0.935 99 T HN 1.213 nan 8.240 nan 0.000 0.488 100 G N 0.336 109.141 108.800 0.008 0.000 2.179 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 100 G C 0.880 175.718 174.900 -0.104 0.000 0.977 100 G CA 0.596 45.678 45.100 -0.029 0.000 0.641 100 G HN 0.979 nan 8.290 nan 0.000 0.533 101 V N -0.729 119.049 119.914 -0.228 0.000 3.263 101 V HA 0.561 4.681 4.120 -0.000 0.000 0.248 101 V C 0.920 176.678 176.094 -0.559 0.000 1.145 101 V CA 0.961 62.983 62.300 -0.463 0.000 1.107 101 V CB -0.025 31.375 31.823 -0.704 0.000 0.797 101 V HN 0.330 nan 8.190 nan 0.000 0.467 102 F N 1.316 121.310 119.950 0.073 0.000 2.461 102 F HA 0.341 4.868 4.527 -0.000 0.000 0.321 102 F C 1.143 176.991 175.800 0.079 0.000 1.203 102 F CA -0.029 58.021 58.000 0.083 0.000 1.238 102 F CB 0.885 39.964 39.000 0.132 0.000 1.528 102 F HN 0.105 nan 8.300 nan 0.000 0.554 103 V N -2.362 117.637 119.914 0.143 0.000 3.649 103 V HA 0.094 4.214 4.120 -0.000 0.000 0.275 103 V C 0.892 177.047 176.094 0.102 0.000 1.281 103 V CA 0.265 62.629 62.300 0.107 0.000 1.143 103 V CB -0.952 30.902 31.823 0.051 0.000 0.892 103 V HN 0.459 nan 8.190 nan 0.000 0.441 104 T N -2.986 111.642 114.554 0.122 0.000 2.934 104 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 104 T C 1.339 176.110 174.700 0.118 0.000 1.005 104 T CA 0.117 62.278 62.100 0.101 0.000 1.041 104 T CB 1.874 70.796 68.868 0.091 0.000 1.042 104 T HN 0.428 nan 8.240 nan 0.000 0.505 105 A N 0.602 123.483 122.820 0.101 0.000 1.908 105 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 105 A C 2.276 179.918 177.584 0.097 0.000 1.181 105 A CA 1.768 53.869 52.037 0.108 0.000 0.627 105 A CB -1.047 18.017 19.000 0.108 0.000 0.818 105 A HN 1.012 nan 8.150 nan 0.000 0.445 106 E N -0.690 119.560 120.200 0.083 0.000 2.031 106 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 106 E C 2.210 178.854 176.600 0.073 0.000 0.994 106 E CA 1.073 57.512 56.400 0.066 0.000 0.800 106 E CB -0.411 29.322 29.700 0.055 0.000 0.752 106 E HN 0.528 nan 8.360 nan 0.000 0.447 107 G N 0.797 109.671 108.800 0.123 0.000 2.446 107 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 107 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 107 G C 1.621 176.597 174.900 0.127 0.000 1.168 107 G CA 1.150 46.366 45.100 0.194 0.000 0.771 107 G HN 0.405 nan 8.290 nan 0.000 0.551 108 A N 0.308 123.242 122.820 0.189 0.000 2.066 108 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 108 A C 2.572 180.256 177.584 0.167 0.000 1.157 108 A CA 1.860 54.031 52.037 0.224 0.000 0.670 108 A CB -0.285 18.841 19.000 0.211 0.000 0.804 108 A HN 0.282 nan 8.150 nan 0.000 0.453 109 S N -0.167 115.587 115.700 0.090 0.000 2.481 109 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 109 S C 1.671 176.278 174.600 0.011 0.000 0.996 109 S CA 0.980 59.220 58.200 0.067 0.000 0.942 109 S CB -0.153 63.075 63.200 0.048 0.000 0.768 109 S HN 0.637 nan 8.310 nan 0.000 0.520 110 K N 0.568 120.911 120.400 -0.095 0.000 2.286 110 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 110 K C 1.591 178.063 176.600 -0.214 0.000 1.045 110 K CA 1.035 57.192 56.287 -0.217 0.000 0.935 110 K CB -0.198 32.053 32.500 -0.415 0.000 0.737 110 K HN 0.500 nan 8.250 nan 0.000 0.460 111 H N 0.162 119.227 119.070 -0.007 0.000 2.403 111 H HA 0.044 4.600 4.556 -0.000 0.000 0.298 111 H C 2.135 177.583 175.328 0.199 0.000 1.059 111 H CA 1.008 57.162 56.048 0.177 0.000 1.363 111 H CB 0.122 30.002 29.762 0.196 0.000 1.410 111 H HN 0.152 nan 8.280 nan 0.000 0.528 112 I N 0.697 121.392 120.570 0.209 0.000 2.286 112 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 112 I C 2.723 178.895 176.117 0.092 0.000 1.104 112 I CA 0.920 62.304 61.300 0.140 0.000 1.397 112 I CB -0.252 37.803 38.000 0.092 0.000 1.072 112 I HN 0.168 nan 8.210 nan 0.000 0.417 113 Q N 1.319 121.145 119.800 0.043 0.000 2.234 113 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 113 Q C 2.062 178.055 176.000 -0.012 0.000 0.980 113 Q CA 1.743 57.546 55.803 0.001 0.000 0.869 113 Q CB -0.028 28.689 28.738 -0.035 0.000 0.912 113 Q HN 0.558 nan 8.270 nan 0.000 0.436 114 A N -1.065 121.753 122.820 -0.002 0.000 2.169 114 A HA 0.302 4.622 4.320 -0.000 0.000 0.212 114 A C 1.481 179.097 177.584 0.053 0.000 1.153 114 A CA 0.923 52.928 52.037 -0.052 0.000 0.756 114 A CB 0.102 18.989 19.000 -0.187 0.000 0.813 114 A HN 0.598 nan 8.150 nan 0.000 0.471 115 G N -2.452 106.435 108.800 0.145 0.000 2.551 115 G HA2 0.251 4.211 3.960 -0.000 0.000 0.186 115 G HA3 0.251 4.211 3.960 -0.000 0.000 0.186 115 G C 0.429 175.454 174.900 0.209 0.000 1.002 115 G CA 0.022 45.226 45.100 0.174 0.000 0.723 115 G HN 1.273 nan 8.290 nan 0.000 0.481 116 A N 0.296 123.271 122.820 0.259 0.000 2.332 116 A HA 0.748 5.068 4.320 -0.000 0.000 0.258 116 A C 1.078 178.708 177.584 0.078 0.000 1.087 116 A CA 0.807 52.907 52.037 0.105 0.000 0.802 116 A CB 0.539 19.528 19.000 -0.018 0.000 1.042 116 A HN 0.274 nan 8.150 nan 0.000 0.489 117 K N -0.423 120.002 120.400 0.042 0.000 2.323 117 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 117 K C 0.235 176.871 176.600 0.060 0.000 1.043 117 K CA 0.815 57.136 56.287 0.057 0.000 0.997 117 K CB 0.262 32.805 32.500 0.072 0.000 0.807 117 K HN 0.592 nan 8.250 nan 0.000 0.497 118 K N 0.590 121.014 120.400 0.040 0.000 2.557 118 K HA 0.264 4.584 4.320 -0.000 0.000 0.261 118 K C -2.072 174.523 176.600 -0.008 0.000 0.932 118 K CA -0.668 55.649 56.287 0.050 0.000 0.829 118 K CB 2.378 34.940 32.500 0.103 0.000 1.358 118 K HN -0.117 nan 8.250 nan 0.000 0.430 119 V N 4.328 124.250 119.914 0.014 0.000 2.656 119 V HA 0.677 4.797 4.120 -0.000 0.000 0.307 119 V C -1.863 174.221 176.094 -0.016 0.000 1.051 119 V CA -0.858 61.412 62.300 -0.049 0.000 0.893 119 V CB 1.618 33.416 31.823 -0.043 0.000 0.999 119 V HN 0.681 nan 8.190 nan 0.000 0.426 120 L N 7.692 128.870 121.223 -0.076 0.000 2.277 120 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 120 L C -0.359 176.483 176.870 -0.046 0.000 1.028 120 L CA -0.283 54.525 54.840 -0.053 0.000 0.835 120 L CB 0.613 42.607 42.059 -0.109 0.000 1.215 120 L HN 0.676 nan 8.230 nan 0.000 0.425 121 I N 4.436 125.017 120.570 0.018 0.000 2.471 121 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 121 I C 0.845 177.006 176.117 0.073 0.000 1.079 121 I CA -0.089 61.241 61.300 0.049 0.000 1.398 121 I CB 1.055 39.100 38.000 0.075 0.000 1.403 121 I HN 0.715 nan 8.210 nan 0.000 0.530 122 T N 2.985 117.595 114.554 0.092 0.000 3.341 122 T HA 0.644 4.994 4.350 -0.000 0.000 0.234 122 T C 0.009 174.841 174.700 0.220 0.000 0.890 122 T CA -0.458 61.774 62.100 0.220 0.000 0.952 122 T CB -0.276 68.729 68.868 0.228 0.000 1.146 122 T HN 0.718 nan 8.240 nan 0.000 0.591 123 A N 1.123 124.035 122.820 0.153 0.000 2.564 123 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 123 A C -3.252 174.373 177.584 0.068 0.000 1.102 123 A CA -1.768 50.311 52.037 0.070 0.000 0.660 123 A CB 0.454 19.470 19.000 0.027 0.000 1.283 123 A HN 0.234 nan 8.150 nan 0.000 0.430 124 P HA 0.340 nan 4.420 nan 0.000 0.271 124 P C 0.295 177.607 177.300 0.020 0.000 1.216 124 P CA 0.494 63.608 63.100 0.023 0.000 0.771 124 P CB 0.725 32.427 31.700 0.004 0.000 0.864 125 G N 2.490 111.297 108.800 0.011 0.000 2.365 125 G HA2 0.231 4.191 3.960 -0.000 0.000 0.249 125 G HA3 0.231 4.191 3.960 -0.000 0.000 0.249 125 G C -0.330 174.579 174.900 0.014 0.000 1.288 125 G CA -0.024 45.086 45.100 0.017 0.000 0.887 125 G HN 0.233 nan 8.290 nan 0.000 0.524 126 K N 1.606 122.023 120.400 0.027 0.000 2.227 126 K HA 0.608 4.928 4.320 -0.000 0.000 0.280 126 K C 0.459 177.076 176.600 0.029 0.000 1.041 126 K CA 0.875 57.175 56.287 0.023 0.000 0.905 126 K CB 0.562 33.076 32.500 0.024 0.000 1.068 126 K HN 1.555 nan 8.250 nan 0.000 0.470 127 A N 2.430 125.263 122.820 0.022 0.000 6.482 127 A HA -0.118 4.202 4.320 -0.000 0.000 0.246 127 A C -0.586 177.017 177.584 0.032 0.000 2.334 127 A CA -0.019 52.034 52.037 0.026 0.000 0.670 127 A CB -0.999 18.021 19.000 0.034 0.000 1.088 127 A HN 0.655 nan 8.150 nan 0.000 0.363 128 E N -0.084 120.140 120.200 0.040 0.000 2.345 128 E HA 0.463 4.813 4.350 -0.000 0.000 0.259 128 E C 1.193 177.846 176.600 0.088 0.000 1.117 128 E CA 0.874 57.308 56.400 0.056 0.000 0.913 128 E CB 0.937 30.667 29.700 0.050 0.000 1.057 128 E HN 2.414 nan 8.360 nan 0.000 0.432 129 G N 0.157 109.045 108.800 0.147 0.000 2.176 129 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 129 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 129 G C -0.124 174.961 174.900 0.308 0.000 0.986 129 G CA 0.117 45.348 45.100 0.219 0.000 0.643 129 G HN 0.300 nan 8.290 nan 0.000 0.522 130 V N 0.670 120.675 119.914 0.152 0.000 2.513 130 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 130 V C 0.933 176.718 176.094 -0.515 0.000 1.035 130 V CA -0.211 62.078 62.300 -0.019 0.000 0.889 130 V CB 1.788 33.598 31.823 -0.021 0.000 0.988 130 V HN 0.772 nan 8.190 nan 0.000 0.440 131 G N 2.173 110.384 108.800 -0.982 0.000 2.333 131 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 131 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 131 G C -0.142 174.297 174.900 -0.769 0.000 1.150 131 G CA -0.121 44.041 45.100 -1.563 0.000 0.895 131 G HN 0.619 nan 8.290 nan 0.000 0.444 132 T N 2.327 116.390 114.554 -0.819 0.000 2.771 132 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 132 T C -1.074 173.244 174.700 -0.637 0.000 0.982 132 T CA 0.076 61.879 62.100 -0.496 0.000 0.978 132 T CB 0.624 69.317 68.868 -0.292 0.000 0.930 132 T HN 0.414 nan 8.240 nan 0.000 0.447 133 Y N 0.691 120.960 120.300 -0.052 0.000 2.477 133 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 133 Y C -0.427 175.453 175.900 -0.034 0.000 0.981 133 Y CA -1.310 56.776 58.100 -0.023 0.000 1.033 133 Y CB 1.688 40.154 38.460 0.010 0.000 1.245 133 Y HN 0.285 nan 8.280 nan 0.000 0.455 134 V N 4.868 124.852 119.914 0.116 0.000 2.409 134 V HA 0.286 4.406 4.120 -0.000 0.000 0.290 134 V C -0.228 175.890 176.094 0.041 0.000 1.017 134 V CA -0.878 61.452 62.300 0.050 0.000 0.841 134 V CB 1.004 32.842 31.823 0.024 0.000 1.003 134 V HN 0.575 nan 8.190 nan 0.000 0.426 135 I N 4.145 124.718 120.570 0.005 0.000 2.845 135 I HA 0.121 4.291 4.170 -0.000 0.000 0.296 135 I C 1.603 177.721 176.117 0.002 0.000 1.216 135 I CA 1.809 63.102 61.300 -0.011 0.000 1.438 135 I CB -0.347 37.624 38.000 -0.047 0.000 1.342 135 I HN 0.971 nan 8.210 nan 0.000 0.577 136 G N 4.094 112.898 108.800 0.008 0.000 2.225 136 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 136 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 136 G C 0.654 175.566 174.900 0.021 0.000 0.988 136 G CA 0.381 45.488 45.100 0.012 0.000 0.625 136 G HN 0.465 nan 8.290 nan 0.000 0.527 137 V N 0.740 120.671 119.914 0.030 0.000 2.840 137 V HA 0.213 4.333 4.120 -0.000 0.000 0.234 137 V C 1.612 177.735 176.094 0.049 0.000 1.159 137 V CA 1.694 64.014 62.300 0.033 0.000 1.194 137 V CB 0.189 32.026 31.823 0.023 0.000 0.971 137 V HN 0.636 nan 8.190 nan 0.000 0.494 138 N N 0.022 118.768 118.700 0.077 0.000 2.240 138 N HA -0.029 4.711 4.740 -0.000 0.000 0.240 138 N C 0.735 176.360 175.510 0.191 0.000 1.277 138 N CA 0.589 53.706 53.050 0.112 0.000 0.873 138 N CB -0.247 38.296 38.487 0.092 0.000 1.222 138 N HN 0.527 nan 8.380 nan 0.000 0.507 139 D N 0.861 121.350 120.400 0.147 0.000 2.309 139 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 139 D C 1.210 177.588 176.300 0.128 0.000 0.968 139 D CA 1.047 55.126 54.000 0.132 0.000 0.882 139 D CB -0.441 40.376 40.800 0.028 0.000 0.918 139 D HN 0.328 nan 8.370 nan 0.000 0.503 140 S N -0.064 115.702 115.700 0.110 0.000 2.515 140 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 140 S C 1.362 176.036 174.600 0.123 0.000 0.987 140 S CA 0.231 58.487 58.200 0.094 0.000 0.936 140 S CB -0.352 62.887 63.200 0.065 0.000 0.766 140 S HN 0.335 nan 8.310 nan 0.000 0.528 141 E N 0.073 120.378 120.200 0.175 0.000 2.444 141 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 141 E C -0.744 176.010 176.600 0.257 0.000 1.041 141 E CA -0.407 56.105 56.400 0.187 0.000 0.883 141 E CB 0.074 29.885 29.700 0.184 0.000 1.024 141 E HN 0.675 nan 8.360 nan 0.000 0.470 142 Y N 1.954 122.317 120.300 0.105 0.000 2.436 142 Y HA 0.187 4.737 4.550 -0.000 0.000 0.343 142 Y C -0.323 175.588 175.900 0.018 0.000 1.008 142 Y CA -0.346 57.737 58.100 -0.029 0.000 1.241 142 Y CB 0.308 38.567 38.460 -0.335 0.000 1.153 142 Y HN -0.219 nan 8.280 nan 0.000 0.521 143 R N 5.105 125.242 120.500 -0.605 0.000 2.480 143 R HA 0.141 4.481 4.340 -0.000 0.000 0.306 143 R C 1.098 177.045 176.300 -0.588 0.000 0.958 143 R CA -0.692 55.171 56.100 -0.396 0.000 0.861 143 R CB 0.930 31.148 30.300 -0.136 0.000 1.171 143 R HN 0.910 nan 8.270 nan 0.000 0.445 144 H N 2.592 121.405 119.070 -0.427 0.000 2.289 144 H HA -0.227 4.329 4.556 -0.000 0.000 0.294 144 H C 0.496 175.741 175.328 -0.138 0.000 1.095 144 H CA 2.505 58.418 56.048 -0.225 0.000 1.256 144 H CB 0.680 30.422 29.762 -0.033 0.000 1.359 144 H HN 0.590 nan 8.280 nan 0.000 0.487 145 E N 0.562 120.620 120.200 -0.237 0.000 2.268 145 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 145 E C 1.708 178.185 176.600 -0.205 0.000 0.995 145 E CA 0.873 57.116 56.400 -0.262 0.000 0.836 145 E CB -0.093 29.508 29.700 -0.165 0.000 0.763 145 E HN 0.529 nan 8.360 nan 0.000 0.491 146 D N 0.042 120.350 120.400 -0.153 0.000 2.126 146 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 146 D C -0.064 176.005 176.300 -0.384 0.000 1.001 146 D CA 1.270 55.169 54.000 -0.169 0.000 0.841 146 D CB 0.008 40.885 40.800 0.129 0.000 0.949 146 D HN 0.152 nan 8.370 nan 0.000 0.446 147 F N -2.121 117.814 119.950 -0.025 0.000 2.578 147 F HA 0.511 5.038 4.527 0.000 0.000 0.311 147 F C 0.731 176.541 175.800 0.017 0.000 1.094 147 F CA -0.933 57.081 58.000 0.022 0.000 0.923 147 F CB 2.004 41.064 39.000 0.100 0.000 1.230 147 F HN -0.235 nan 8.300 nan 0.000 0.450 148 A N 1.185 124.112 122.820 0.178 0.000 2.081 148 A HA 0.375 4.695 4.320 -0.000 0.000 0.214 148 A C 0.117 177.796 177.584 0.157 0.000 1.158 148 A CA 0.530 52.634 52.037 0.112 0.000 0.724 148 A CB 0.066 19.101 19.000 0.059 0.000 0.826 148 A HN 0.388 nan 8.150 nan 0.000 0.463 149 V N 2.550 122.592 119.914 0.215 0.000 2.350 149 V HA 0.414 4.534 4.120 -0.000 0.000 0.285 149 V C -0.333 175.870 176.094 0.182 0.000 1.014 149 V CA -0.487 61.919 62.300 0.177 0.000 0.831 149 V CB 0.905 32.823 31.823 0.158 0.000 1.000 149 V HN 0.450 nan 8.190 nan 0.000 0.433 150 I N 1.779 122.441 120.570 0.153 0.000 2.750 150 I HA 0.913 5.083 4.170 -0.000 0.000 0.308 150 I C -0.164 176.006 176.117 0.088 0.000 1.016 150 I CA -0.430 60.960 61.300 0.150 0.000 1.098 150 I CB 2.289 40.463 38.000 0.290 0.000 1.279 150 I HN 0.515 nan 8.210 nan 0.000 0.454 151 S N 1.872 117.613 115.700 0.068 0.000 2.568 151 S HA 0.390 4.860 4.470 -0.000 0.000 0.293 151 S C -0.267 174.381 174.600 0.081 0.000 1.089 151 S CA -0.768 57.464 58.200 0.054 0.000 0.945 151 S CB 1.683 64.888 63.200 0.007 0.000 1.077 151 S HN 0.876 nan 8.310 nan 0.000 0.485 152 N N 1.629 120.383 118.700 0.091 0.000 2.204 152 N HA 0.468 5.208 4.740 -0.000 0.000 0.219 152 N C 0.208 175.808 175.510 0.150 0.000 1.151 152 N CA 0.408 53.501 53.050 0.071 0.000 0.867 152 N CB 0.250 38.703 38.487 -0.055 0.000 1.043 152 N HN 0.979 nan 8.380 nan 0.000 0.516 153 A N -0.008 122.893 122.820 0.135 0.000 6.647 153 A HA -0.207 4.113 4.320 -0.000 0.000 0.236 153 A C 0.325 178.036 177.584 0.212 0.000 2.220 153 A CA 0.448 52.557 52.037 0.120 0.000 0.695 153 A CB -1.764 17.283 19.000 0.078 0.000 0.942 153 A HN 0.525 nan 8.150 nan 0.000 0.371 154 S N -1.214 114.551 115.700 0.109 0.000 2.681 154 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 154 S C 1.609 176.253 174.600 0.074 0.000 1.209 154 S CA 0.148 58.355 58.200 0.013 0.000 0.988 154 S CB 0.687 63.873 63.200 -0.024 0.000 1.006 154 S HN 2.343 nan 8.310 nan 0.000 0.558 155 C N -0.366 118.880 119.300 -0.091 0.000 2.429 155 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 155 C C 2.583 177.627 174.990 0.089 0.000 1.262 155 C CA 1.047 60.149 59.018 0.139 0.000 1.733 155 C CB -2.315 25.527 27.740 0.170 0.000 2.010 155 C HN 0.901 nan 8.230 nan 0.000 0.483 156 T N 1.502 116.112 114.554 0.094 0.000 2.708 156 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 156 T C 1.882 176.486 174.700 -0.159 0.000 1.037 156 T CA 2.459 64.507 62.100 -0.087 0.000 1.146 156 T CB -0.801 68.117 68.868 0.083 0.000 0.865 156 T HN 0.674 nan 8.240 nan 0.000 0.435 157 T N 2.029 116.554 114.554 -0.049 0.000 2.803 157 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 157 T C 1.884 176.556 174.700 -0.046 0.000 1.052 157 T CA 1.260 63.336 62.100 -0.040 0.000 1.136 157 T CB -0.462 68.405 68.868 -0.003 0.000 0.864 157 T HN 0.383 nan 8.240 nan 0.000 0.467 158 N N -0.320 118.370 118.700 -0.016 0.000 2.459 158 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 158 N C 1.873 177.329 175.510 -0.091 0.000 1.046 158 N CA 0.530 53.576 53.050 -0.008 0.000 0.904 158 N CB -0.157 38.385 38.487 0.092 0.000 0.964 158 N HN 0.427 nan 8.380 nan 0.000 0.444 159 C N -0.823 118.330 119.300 -0.246 0.000 2.524 159 C HA 0.246 4.706 4.460 -0.000 0.000 0.284 159 C C 2.303 177.175 174.990 -0.197 0.000 1.346 159 C CA -0.158 58.666 59.018 -0.323 0.000 1.739 159 C CB -1.020 26.212 27.740 -0.846 0.000 2.119 159 C HN 0.388 nan 8.230 nan 0.000 0.501 160 L N 2.530 123.641 121.223 -0.187 0.000 1.988 160 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 160 L C 2.759 179.594 176.870 -0.059 0.000 1.071 160 L CA 2.716 57.493 54.840 -0.105 0.000 0.744 160 L CB -1.365 40.639 42.059 -0.091 0.000 0.893 160 L HN 0.384 nan 8.230 nan 0.000 0.433 161 A N 0.037 122.826 122.820 -0.051 0.000 1.884 161 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 161 A C 0.148 177.725 177.584 -0.013 0.000 1.197 161 A CA 2.408 54.427 52.037 -0.029 0.000 0.637 161 A CB -2.209 16.777 19.000 -0.023 0.000 0.827 161 A HN 0.456 nan 8.150 nan 0.000 0.450 162 P HA -0.099 nan 4.420 nan 0.000 0.215 162 P C 1.627 178.936 177.300 0.015 0.000 1.153 162 P CA 1.389 64.492 63.100 0.004 0.000 0.853 162 P CB -0.113 31.589 31.700 0.004 0.000 0.788 163 V N 0.115 120.035 119.914 0.010 0.000 2.358 163 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 163 V C 2.460 178.580 176.094 0.042 0.000 1.047 163 V CA 2.223 64.540 62.300 0.029 0.000 1.035 163 V CB -1.744 30.088 31.823 0.015 0.000 0.658 163 V HN 0.093 nan 8.190 nan 0.000 0.452 164 A N -0.138 122.698 122.820 0.026 0.000 1.933 164 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 164 A C 2.331 179.955 177.584 0.067 0.000 1.175 164 A CA 2.234 54.294 52.037 0.039 0.000 0.628 164 A CB -0.479 18.522 19.000 0.002 0.000 0.814 164 A HN 0.550 nan 8.150 nan 0.000 0.444 165 K N -0.330 120.099 120.400 0.047 0.000 2.057 165 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 165 K C 1.747 178.387 176.600 0.067 0.000 1.049 165 K CA 1.648 57.973 56.287 0.064 0.000 0.931 165 K CB -0.242 32.281 32.500 0.037 0.000 0.714 165 K HN 0.217 nan 8.250 nan 0.000 0.440 166 V N 1.284 121.224 119.914 0.043 0.000 2.427 166 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 166 V C 2.222 178.320 176.094 0.007 0.000 1.051 166 V CA 1.159 63.467 62.300 0.012 0.000 1.048 166 V CB -0.336 31.499 31.823 0.020 0.000 0.666 166 V HN 0.246 nan 8.190 nan 0.000 0.456 167 L N -0.408 120.872 121.223 0.095 0.000 2.027 167 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 167 L C 2.454 179.414 176.870 0.149 0.000 1.074 167 L CA 2.138 57.096 54.840 0.196 0.000 0.745 167 L CB -1.169 41.029 42.059 0.230 0.000 0.898 167 L HN 0.457 nan 8.230 nan 0.000 0.433 168 H N -0.381 118.711 119.070 0.036 0.000 2.321 168 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 168 H C 1.787 177.089 175.328 -0.042 0.000 1.087 168 H CA 1.915 57.972 56.048 0.016 0.000 1.319 168 H CB -0.019 29.749 29.762 0.011 0.000 1.379 168 H HN 0.275 nan 8.280 nan 0.000 0.501 169 D N -0.376 119.959 120.400 -0.107 0.000 2.149 169 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 169 D C 1.606 177.731 176.300 -0.293 0.000 0.990 169 D CA 1.011 54.893 54.000 -0.196 0.000 0.839 169 D CB -0.136 40.603 40.800 -0.103 0.000 0.948 169 D HN 0.508 nan 8.370 nan 0.000 0.460 170 N N -0.985 117.466 118.700 -0.414 0.000 2.402 170 N HA 0.004 4.744 4.740 -0.000 0.000 0.174 170 N C 0.744 175.747 175.510 -0.845 0.000 1.027 170 N CA 0.543 53.154 53.050 -0.731 0.000 0.891 170 N CB 0.322 38.121 38.487 -1.146 0.000 1.016 170 N HN 0.206 nan 8.380 nan 0.000 0.439 171 F N -0.347 119.566 119.950 -0.062 0.000 2.831 171 F HA 0.366 4.893 4.527 -0.000 0.000 0.334 171 F C 0.919 176.682 175.800 -0.062 0.000 1.071 171 F CA -0.297 57.675 58.000 -0.046 0.000 1.172 171 F CB 0.159 39.151 39.000 -0.013 0.000 1.054 171 F HN -0.171 nan 8.300 nan 0.000 0.572 172 G N 2.925 111.709 108.800 -0.025 0.000 3.445 172 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.634 172 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.634 172 G C -0.554 174.462 174.900 0.193 0.000 0.909 172 G CA -0.874 44.188 45.100 -0.064 0.000 0.740 172 G HN 0.051 nan 8.290 nan 0.000 0.441 173 I N 3.819 124.656 120.570 0.446 0.000 2.416 173 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 173 I C 1.701 177.922 176.117 0.174 0.000 1.051 173 I CA -0.489 60.967 61.300 0.260 0.000 1.375 173 I CB 0.920 39.029 38.000 0.183 0.000 1.407 173 I HN 0.501 nan 8.210 nan 0.000 0.516 174 I N 5.300 125.931 120.570 0.101 0.000 2.628 174 I HA -0.006 4.164 4.170 -0.000 0.000 0.255 174 I C 0.810 176.950 176.117 0.038 0.000 1.119 174 I CA 0.689 62.029 61.300 0.067 0.000 1.448 174 I CB 0.139 38.169 38.000 0.049 0.000 1.133 174 I HN 0.645 nan 8.210 nan 0.000 0.438 175 K N 0.228 120.647 120.400 0.031 0.000 2.658 175 K HA 0.674 4.994 4.320 -0.000 0.000 0.293 175 K C -1.032 175.576 176.600 0.013 0.000 1.026 175 K CA -0.897 55.398 56.287 0.014 0.000 0.871 175 K CB 1.803 34.309 32.500 0.009 0.000 1.524 175 K HN 0.000 nan 8.250 nan 0.000 0.400 176 G N -0.057 108.746 108.800 0.004 0.000 2.489 176 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 176 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 176 G C -1.814 173.083 174.900 -0.005 0.000 1.487 176 G CA -0.283 44.818 45.100 0.002 0.000 0.795 176 G HN 0.613 nan 8.290 nan 0.000 0.513 177 T N -1.098 113.452 114.554 -0.007 0.000 2.901 177 T HA 0.786 5.136 4.350 -0.000 0.000 0.293 177 T C -0.685 174.008 174.700 -0.012 0.000 1.084 177 T CA -0.255 61.839 62.100 -0.009 0.000 1.008 177 T CB 1.538 70.401 68.868 -0.009 0.000 1.170 177 T HN 1.557 nan 8.240 nan 0.000 0.509 178 M N 0.732 120.325 119.600 -0.012 0.000 2.520 178 M HA 0.761 5.241 4.480 -0.000 0.000 0.280 178 M C -1.551 174.744 176.300 -0.008 0.000 1.232 178 M CA -0.275 55.017 55.300 -0.013 0.000 0.892 178 M CB 1.860 34.451 32.600 -0.016 0.000 1.728 178 M HN 0.373 nan 8.290 nan 0.000 0.475 179 T N 1.002 115.552 114.554 -0.007 0.000 2.921 179 T HA 0.656 5.006 4.350 -0.000 0.000 0.297 179 T C -1.324 173.387 174.700 0.017 0.000 1.013 179 T CA -0.600 61.502 62.100 0.003 0.000 0.990 179 T CB 1.776 70.640 68.868 -0.006 0.000 1.023 179 T HN 0.832 nan 8.240 nan 0.000 0.447 180 T N 2.188 116.772 114.554 0.051 0.000 2.772 180 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 180 T C -0.302 174.460 174.700 0.102 0.000 0.994 180 T CA -0.360 61.805 62.100 0.109 0.000 0.951 180 T CB 0.422 69.416 68.868 0.209 0.000 0.933 180 T HN 0.493 nan 8.240 nan 0.000 0.447 181 T N 6.324 120.911 114.554 0.056 0.000 2.794 181 T HA 0.244 4.594 4.350 -0.000 0.000 0.304 181 T C -0.436 174.293 174.700 0.048 0.000 0.973 181 T CA -0.315 61.807 62.100 0.037 0.000 0.972 181 T CB -0.343 68.515 68.868 -0.016 0.000 0.952 181 T HN 0.543 nan 8.240 nan 0.000 0.509 182 H N 1.743 120.802 119.070 -0.019 0.000 2.499 182 H HA 0.438 4.994 4.556 -0.000 0.000 0.340 182 H C 0.097 175.385 175.328 -0.066 0.000 1.148 182 H CA -0.454 55.568 56.048 -0.044 0.000 1.215 182 H CB 1.611 31.373 29.762 -0.000 0.000 1.529 182 H HN 0.449 nan 8.280 nan 0.000 0.510 183 S N 2.639 118.274 115.700 -0.108 0.000 2.593 183 S HA 0.073 4.543 4.470 -0.000 0.000 0.269 183 S C -0.446 174.189 174.600 0.059 0.000 1.334 183 S CA -0.486 57.617 58.200 -0.161 0.000 1.015 183 S CB 0.112 63.138 63.200 -0.289 0.000 0.912 183 S HN 0.445 nan 8.310 nan 0.000 0.541 184 Y N 0.106 120.465 120.300 0.099 0.000 2.281 184 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 184 Y C 0.735 176.687 175.900 0.087 0.000 1.304 184 Y CA -1.019 57.132 58.100 0.084 0.000 1.465 184 Y CB -0.432 38.055 38.460 0.044 0.000 1.350 184 Y HN 0.631 nan 8.280 nan 0.000 0.575 185 T N -2.406 112.337 114.554 0.315 0.000 2.841 185 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 185 T C 0.172 174.957 174.700 0.142 0.000 1.166 185 T CA -1.038 61.185 62.100 0.204 0.000 1.007 185 T CB 0.908 69.854 68.868 0.129 0.000 1.253 185 T HN 0.710 nan 8.240 nan 0.000 0.511 186 L N 0.489 121.775 121.223 0.104 0.000 2.551 186 L HA 0.009 4.349 4.340 -0.000 0.000 0.230 186 L C 1.958 178.867 176.870 0.066 0.000 1.163 186 L CA 1.311 56.193 54.840 0.070 0.000 0.826 186 L CB -0.458 41.635 42.059 0.057 0.000 0.943 186 L HN 0.806 nan 8.230 nan 0.000 0.452 187 D N -1.258 119.191 120.400 0.081 0.000 2.347 187 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 187 D C 1.006 177.415 176.300 0.183 0.000 0.985 187 D CA 0.314 54.385 54.000 0.118 0.000 0.879 187 D CB 0.390 41.258 40.800 0.113 0.000 0.919 187 D HN 0.316 nan 8.370 nan 0.000 0.526 188 Q N -0.151 119.708 119.800 0.099 0.000 2.199 188 Q HA 0.403 4.743 4.340 -0.000 0.000 0.232 188 Q C -0.289 175.736 176.000 0.043 0.000 0.969 188 Q CA -0.823 55.010 55.803 0.049 0.000 0.925 188 Q CB 1.128 29.878 28.738 0.021 0.000 1.198 188 Q HN -0.030 nan 8.270 nan 0.000 0.494 189 R N 1.274 121.782 120.500 0.013 0.000 2.407 189 R HA 0.245 4.585 4.340 -0.000 0.000 0.303 189 R C 0.784 177.048 176.300 -0.060 0.000 0.981 189 R CA -0.219 55.881 56.100 0.000 0.000 0.905 189 R CB 0.724 31.038 30.300 0.025 0.000 1.099 189 R HN 0.775 nan 8.270 nan 0.000 0.459 190 I N 1.668 122.195 120.570 -0.070 0.000 2.493 190 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 190 I C -0.093 175.979 176.117 -0.076 0.000 1.160 190 I CA 1.298 62.533 61.300 -0.108 0.000 1.445 190 I CB 0.409 38.354 38.000 -0.092 0.000 1.086 190 I HN 0.329 nan 8.210 nan 0.000 0.433 191 L N -0.538 120.659 121.223 -0.044 0.000 2.479 191 L HA 0.322 4.662 4.340 -0.000 0.000 0.255 191 L C -1.048 175.812 176.870 -0.017 0.000 1.026 191 L CA -1.242 53.580 54.840 -0.030 0.000 0.842 191 L CB 1.334 43.380 42.059 -0.022 0.000 1.444 191 L HN -0.237 nan 8.230 nan 0.000 0.409 192 D N 2.159 122.551 120.400 -0.012 0.000 2.554 192 D HA 0.341 4.981 4.640 -0.000 0.000 0.251 192 D C -0.208 176.094 176.300 0.004 0.000 1.213 192 D CA 0.824 54.821 54.000 -0.004 0.000 0.900 192 D CB 0.606 41.404 40.800 -0.003 0.000 1.135 192 D HN 0.636 nan 8.370 nan 0.000 0.522 193 A N 1.891 124.720 122.820 0.016 0.000 2.594 193 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 193 A C 0.032 177.644 177.584 0.047 0.000 1.071 193 A CA -0.825 51.226 52.037 0.024 0.000 0.685 193 A CB 1.213 20.226 19.000 0.021 0.000 1.285 193 A HN 0.446 nan 8.150 nan 0.000 0.405 194 S N 1.588 117.311 115.700 0.039 0.000 2.558 194 S HA 0.382 4.852 4.470 -0.000 0.000 0.287 194 S C -0.034 174.624 174.600 0.096 0.000 1.321 194 S CA 0.504 58.735 58.200 0.052 0.000 1.048 194 S CB 0.143 63.357 63.200 0.023 0.000 0.844 194 S HN 1.285 nan 8.310 nan 0.000 0.512 195 H N 1.740 120.804 119.070 -0.010 0.000 3.079 195 H HA 0.261 4.817 4.556 -0.000 0.000 0.356 195 H C 0.933 176.254 175.328 -0.011 0.000 1.221 195 H CA -0.734 55.307 56.048 -0.011 0.000 1.185 195 H CB 1.364 31.119 29.762 -0.012 0.000 1.882 195 H HN 0.761 nan 8.280 nan 0.000 0.543 196 R N 1.320 121.859 120.500 0.064 0.000 2.103 196 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 196 R C 0.112 176.534 176.300 0.203 0.000 1.142 196 R CA 1.192 57.354 56.100 0.102 0.000 0.960 196 R CB -0.805 29.502 30.300 0.012 0.000 0.858 196 R HN 0.409 nan 8.270 nan 0.000 0.439 197 D N 0.942 121.589 120.400 0.412 0.000 2.347 197 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 197 D C 0.792 177.100 176.300 0.013 0.000 1.149 197 D CA -0.455 53.614 54.000 0.115 0.000 0.850 197 D CB 1.076 41.874 40.800 -0.003 0.000 1.061 197 D HN -0.142 nan 8.370 nan 0.000 0.487 198 L N 4.228 125.459 121.223 0.013 0.000 2.447 198 L HA -0.067 4.273 4.340 -0.000 0.000 0.225 198 L C 2.280 179.124 176.870 -0.043 0.000 1.148 198 L CA 1.132 55.970 54.840 -0.003 0.000 0.808 198 L CB -0.429 41.633 42.059 0.004 0.000 0.928 198 L HN 0.422 nan 8.230 nan 0.000 0.448 199 R N -0.967 119.486 120.500 -0.078 0.000 2.075 199 R HA 0.085 4.425 4.340 -0.000 0.000 0.220 199 R C 2.038 178.253 176.300 -0.141 0.000 1.118 199 R CA 0.381 56.430 56.100 -0.085 0.000 0.986 199 R CB -0.258 30.000 30.300 -0.069 0.000 0.884 199 R HN 0.296 nan 8.270 nan 0.000 0.439 200 R N 0.992 121.327 120.500 -0.276 0.000 2.293 200 R HA 0.014 4.354 4.340 -0.000 0.000 0.219 200 R C 1.895 177.989 176.300 -0.344 0.000 1.091 200 R CA 0.840 56.692 56.100 -0.413 0.000 1.004 200 R CB -0.168 29.635 30.300 -0.829 0.000 0.865 200 R HN 0.176 nan 8.270 nan 0.000 0.469 201 A N 1.106 123.803 122.820 -0.205 0.000 2.119 201 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 201 A C 0.642 178.211 177.584 -0.024 0.000 1.153 201 A CA 0.500 52.522 52.037 -0.025 0.000 0.692 201 A CB 0.082 19.100 19.000 0.030 0.000 0.799 201 A HN 0.008 nan 8.150 nan 0.000 0.458 202 R N 0.065 120.536 120.500 -0.049 0.000 2.410 202 R HA 0.480 4.820 4.340 -0.000 0.000 0.288 202 R C 0.244 176.524 176.300 -0.033 0.000 1.051 202 R CA 0.052 56.133 56.100 -0.031 0.000 1.021 202 R CB 0.026 30.309 30.300 -0.028 0.000 1.032 202 R HN 0.230 nan 8.270 nan 0.000 0.481 203 A N 2.238 125.042 122.820 -0.027 0.000 2.567 203 A HA 0.042 4.362 4.320 -0.000 0.000 0.263 203 A C 1.418 178.977 177.584 -0.041 0.000 1.030 203 A CA 0.916 52.930 52.037 -0.039 0.000 0.833 203 A CB -0.220 18.763 19.000 -0.028 0.000 0.924 203 A HN 0.868 nan 8.150 nan 0.000 0.518 204 A N 3.257 126.029 122.820 -0.080 0.000 1.929 204 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 204 A C 2.162 179.741 177.584 -0.008 0.000 1.176 204 A CA 1.764 53.763 52.037 -0.064 0.000 0.628 204 A CB -0.432 18.470 19.000 -0.164 0.000 0.816 204 A HN 1.812 nan 8.150 nan 0.000 0.444 205 A N -0.417 122.345 122.820 -0.097 0.000 2.238 205 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 205 A C 1.203 178.826 177.584 0.066 0.000 1.177 205 A CA 1.097 53.159 52.037 0.042 0.000 0.804 205 A CB -0.472 18.512 19.000 -0.027 0.000 0.823 205 A HN 1.157 nan 8.150 nan 0.000 0.482 206 V N -3.548 116.386 119.914 0.033 0.000 2.925 206 V HA 0.470 4.590 4.120 -0.000 0.000 0.361 206 V C -0.796 175.315 176.094 0.029 0.000 1.361 206 V CA -0.777 61.541 62.300 0.030 0.000 1.184 206 V CB -0.820 31.010 31.823 0.012 0.000 1.245 206 V HN 0.290 nan 8.190 nan 0.000 0.575 207 N N 0.367 119.093 118.700 0.042 0.000 2.710 207 N HA 0.575 5.315 4.740 -0.000 0.000 0.257 207 N C -1.608 173.929 175.510 0.045 0.000 1.327 207 N CA -0.443 52.627 53.050 0.033 0.000 0.861 207 N CB 2.772 41.270 38.487 0.018 0.000 1.532 207 N HN 0.203 nan 8.380 nan 0.000 0.499 208 I N 1.514 122.103 120.570 0.032 0.000 2.330 208 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 208 I C 0.014 176.144 176.117 0.021 0.000 1.001 208 I CA -0.903 60.417 61.300 0.033 0.000 1.193 208 I CB 1.483 39.498 38.000 0.025 0.000 1.345 208 I HN 0.204 nan 8.210 nan 0.000 0.461 209 V N 6.281 126.208 119.914 0.022 0.000 2.444 209 V HA 0.627 4.747 4.120 -0.000 0.000 0.294 209 V C -2.778 173.313 176.094 -0.005 0.000 1.022 209 V CA -2.377 59.924 62.300 0.002 0.000 0.850 209 V CB 1.601 33.417 31.823 -0.012 0.000 0.992 209 V HN 0.423 nan 8.190 nan 0.000 0.426 210 P HA 0.425 nan 4.420 nan 0.000 0.276 210 P C -0.469 176.814 177.300 -0.027 0.000 1.235 210 P CA 0.427 63.519 63.100 -0.013 0.000 0.772 210 P CB 0.986 32.679 31.700 -0.011 0.000 0.871 211 T N 0.960 115.497 114.554 -0.029 0.000 2.923 211 T HA 0.478 4.828 4.350 -0.000 0.000 0.311 211 T C -0.494 174.187 174.700 -0.033 0.000 1.183 211 T CA -0.500 61.575 62.100 -0.042 0.000 1.020 211 T CB 0.663 69.492 68.868 -0.064 0.000 1.165 211 T HN 0.401 nan 8.240 nan 0.000 0.482 212 T N 1.061 115.598 114.554 -0.029 0.000 2.802 212 T HA 0.550 4.900 4.350 -0.000 0.000 0.305 212 T C 0.217 174.899 174.700 -0.029 0.000 1.053 212 T CA -0.388 61.699 62.100 -0.023 0.000 1.058 212 T CB 1.119 69.977 68.868 -0.016 0.000 0.988 212 T HN 0.727 nan 8.240 nan 0.000 0.539 213 T N -0.597 113.943 114.554 -0.024 0.000 2.956 213 T HA 0.598 4.948 4.350 -0.000 0.000 0.312 213 T C 0.854 175.542 174.700 -0.020 0.000 1.151 213 T CA -0.160 61.924 62.100 -0.027 0.000 1.024 213 T CB 1.235 70.090 68.868 -0.022 0.000 1.140 213 T HN 0.897 nan 8.240 nan 0.000 0.473 214 G N 1.332 110.120 108.800 -0.020 0.000 3.126 214 G HA2 0.415 4.375 3.960 -0.000 0.000 0.224 214 G HA3 0.415 4.375 3.960 -0.000 0.000 0.224 214 G C 1.549 176.438 174.900 -0.018 0.000 1.142 214 G CA 0.644 45.734 45.100 -0.018 0.000 0.759 214 G HN 0.991 nan 8.290 nan 0.000 0.550 215 A N 1.484 124.293 122.820 -0.017 0.000 1.927 215 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 215 A C 2.762 180.332 177.584 -0.023 0.000 1.185 215 A CA 2.497 54.524 52.037 -0.018 0.000 0.639 215 A CB -0.757 18.235 19.000 -0.012 0.000 0.820 215 A HN 0.766 nan 8.150 nan 0.000 0.451 216 A N -0.247 122.561 122.820 -0.021 0.000 1.851 216 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 216 A C 2.124 179.692 177.584 -0.028 0.000 1.195 216 A CA 1.955 53.977 52.037 -0.024 0.000 0.622 216 A CB -0.553 18.435 19.000 -0.019 0.000 0.831 216 A HN 0.564 nan 8.150 nan 0.000 0.444 217 K N -0.287 120.098 120.400 -0.025 0.000 2.097 217 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 217 K C 2.185 178.766 176.600 -0.031 0.000 1.049 217 K CA 1.037 57.308 56.287 -0.027 0.000 0.933 217 K CB -0.357 32.130 32.500 -0.022 0.000 0.717 217 K HN 0.440 nan 8.250 nan 0.000 0.442 218 A N 1.260 124.062 122.820 -0.030 0.000 2.076 218 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 218 A C 2.300 179.860 177.584 -0.040 0.000 1.160 218 A CA 1.252 53.269 52.037 -0.034 0.000 0.653 218 A CB -0.672 18.312 19.000 -0.026 0.000 0.801 218 A HN 0.079 nan 8.150 nan 0.000 0.455 219 V N -0.162 119.728 119.914 -0.040 0.000 2.392 219 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 219 V C 3.021 179.083 176.094 -0.053 0.000 1.059 219 V CA 1.845 64.118 62.300 -0.045 0.000 1.051 219 V CB -1.313 30.482 31.823 -0.047 0.000 0.658 219 V HN 0.642 nan 8.190 nan 0.000 0.455 220 A N 0.121 122.909 122.820 -0.054 0.000 1.958 220 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 220 A C 2.166 179.716 177.584 -0.057 0.000 1.178 220 A CA 2.073 54.076 52.037 -0.056 0.000 0.642 220 A CB -0.642 18.329 19.000 -0.048 0.000 0.816 220 A HN 0.557 nan 8.150 nan 0.000 0.453 221 L N -0.480 120.706 121.223 -0.062 0.000 2.261 221 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 221 L C 2.075 178.890 176.870 -0.093 0.000 1.114 221 L CA 1.495 56.285 54.840 -0.083 0.000 0.777 221 L CB -0.465 41.534 42.059 -0.101 0.000 0.910 221 L HN 0.516 nan 8.230 nan 0.000 0.440 222 V N -4.879 114.994 119.914 -0.069 0.000 3.556 222 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 222 V C 0.808 176.884 176.094 -0.031 0.000 1.422 222 V CA -0.166 62.102 62.300 -0.053 0.000 1.038 222 V CB 0.463 32.264 31.823 -0.037 0.000 0.850 222 V HN 0.180 nan 8.190 nan 0.000 0.437 223 I N 1.301 121.846 120.570 -0.042 0.000 2.719 223 I HA 0.353 4.523 4.170 -0.000 0.000 0.275 223 I C -2.156 173.924 176.117 -0.063 0.000 1.228 223 I CA -1.498 59.775 61.300 -0.046 0.000 1.035 223 I CB 2.175 40.136 38.000 -0.064 0.000 1.286 223 I HN -0.025 nan 8.210 nan 0.000 0.531 224 P HA -0.176 nan 4.420 nan 0.000 0.217 224 P C 1.158 178.428 177.300 -0.050 0.000 1.148 224 P CA 1.399 64.476 63.100 -0.039 0.000 0.828 224 P CB 0.287 31.976 31.700 -0.019 0.000 0.783 225 E N -0.736 119.427 120.200 -0.062 0.000 2.204 225 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 225 E C 1.441 177.940 176.600 -0.169 0.000 0.990 225 E CA 0.729 57.080 56.400 -0.083 0.000 0.821 225 E CB -0.445 29.223 29.700 -0.054 0.000 0.750 225 E HN 0.317 nan 8.360 nan 0.000 0.477 226 L N 0.859 121.959 121.223 -0.205 0.000 2.591 226 L HA 0.075 4.415 4.340 -0.000 0.000 0.228 226 L C 0.981 177.790 176.870 -0.102 0.000 1.133 226 L CA -0.161 54.562 54.840 -0.194 0.000 0.880 226 L CB -0.153 41.786 42.059 -0.200 0.000 1.033 226 L HN -0.044 nan 8.230 nan 0.000 0.450 227 K N 1.140 121.494 120.400 -0.076 0.000 2.530 227 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 227 K C 1.290 177.867 176.600 -0.038 0.000 1.004 227 K CA 1.004 57.262 56.287 -0.049 0.000 1.071 227 K CB 0.267 32.746 32.500 -0.036 0.000 0.876 227 K HN 0.243 nan 8.250 nan 0.000 0.487 228 G N 3.648 112.429 108.800 -0.031 0.000 2.220 228 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.269 228 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.269 228 G C 0.718 175.604 174.900 -0.022 0.000 0.977 228 G CA 0.817 45.903 45.100 -0.022 0.000 0.634 228 G HN 0.748 nan 8.290 nan 0.000 0.539 229 K N -0.568 119.813 120.400 -0.032 0.000 2.426 229 K HA 0.413 4.733 4.320 -0.000 0.000 0.193 229 K C 0.609 177.194 176.600 -0.024 0.000 1.028 229 K CA 0.296 56.566 56.287 -0.028 0.000 1.047 229 K CB 0.270 32.746 32.500 -0.041 0.000 0.821 229 K HN 0.395 nan 8.250 nan 0.000 0.513 230 L N 0.533 121.740 121.223 -0.028 0.000 2.410 230 L HA 0.356 4.696 4.340 -0.000 0.000 0.270 230 L C -0.719 176.139 176.870 -0.019 0.000 0.983 230 L CA -0.721 54.105 54.840 -0.023 0.000 0.822 230 L CB 2.053 44.095 42.059 -0.029 0.000 1.285 230 L HN 0.001 nan 8.230 nan 0.000 0.409 231 N N 0.513 119.204 118.700 -0.015 0.000 2.405 231 N HA 0.870 5.610 4.740 -0.000 0.000 0.285 231 N C -0.862 174.641 175.510 -0.012 0.000 1.262 231 N CA -0.621 52.422 53.050 -0.013 0.000 0.773 231 N CB 3.040 41.520 38.487 -0.011 0.000 1.490 231 N HN 0.734 nan 8.380 nan 0.000 0.486 232 G N -0.008 108.786 108.800 -0.010 0.000 2.441 232 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 232 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 232 G C -1.776 173.119 174.900 -0.007 0.000 1.393 232 G CA -0.674 44.421 45.100 -0.008 0.000 0.796 232 G HN 0.633 nan 8.290 nan 0.000 0.494 233 I N -3.088 117.480 120.570 -0.004 0.000 3.279 233 I HA 0.958 5.128 4.170 -0.000 0.000 0.315 233 I C -0.326 175.793 176.117 0.004 0.000 1.187 233 I CA -1.560 59.737 61.300 -0.004 0.000 0.953 233 I CB 2.034 40.032 38.000 -0.005 0.000 1.279 233 I HN 1.125 nan 8.210 nan 0.000 0.465 234 A N 2.985 125.805 122.820 0.001 0.000 2.380 234 A HA 0.906 5.226 4.320 -0.000 0.000 0.315 234 A C -1.209 176.383 177.584 0.013 0.000 1.101 234 A CA -0.707 51.338 52.037 0.014 0.000 0.771 234 A CB 1.797 20.789 19.000 -0.013 0.000 1.287 234 A HN 0.717 nan 8.150 nan 0.000 0.436 235 L N 2.543 123.787 121.223 0.035 0.000 2.415 235 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 235 L C -0.393 176.511 176.870 0.056 0.000 0.984 235 L CA -0.815 54.044 54.840 0.031 0.000 0.853 235 L CB 1.466 43.540 42.059 0.024 0.000 1.215 235 L HN 0.655 nan 8.230 nan 0.000 0.419 236 R N 2.536 123.067 120.500 0.052 0.000 2.389 236 R HA 0.533 4.873 4.340 -0.000 0.000 0.295 236 R C -0.325 176.027 176.300 0.085 0.000 1.075 236 R CA -0.261 55.890 56.100 0.085 0.000 1.005 236 R CB 1.627 31.973 30.300 0.076 0.000 0.987 236 R HN 0.455 nan 8.270 nan 0.000 0.452 237 V N 0.269 120.234 119.914 0.086 0.000 3.102 237 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 237 V C -2.477 173.669 176.094 0.087 0.000 1.135 237 V CA -2.785 59.559 62.300 0.074 0.000 1.022 237 V CB 2.419 34.266 31.823 0.039 0.000 1.056 237 V HN 0.453 nan 8.190 nan 0.000 0.436 238 P HA 0.209 nan 4.420 nan 0.000 0.238 238 P C -0.292 177.009 177.300 0.000 0.000 1.729 238 P CA 0.642 63.863 63.100 0.201 0.000 1.055 238 P CB -0.760 31.052 31.700 0.187 0.000 1.980 239 T N -2.584 111.754 114.554 -0.360 0.000 2.909 239 T HA 0.451 4.801 4.350 -0.000 0.000 0.299 239 T C -2.450 171.710 174.700 -0.899 0.000 1.073 239 T CA -2.335 59.531 62.100 -0.390 0.000 0.999 239 T CB 2.519 71.260 68.868 -0.211 0.000 1.098 239 T HN -0.163 nan 8.240 nan 0.000 0.477 240 P HA 0.160 nan 4.420 nan 0.000 0.240 240 P C -0.080 177.080 177.300 -0.234 0.000 1.190 240 P CA 0.450 63.300 63.100 -0.417 0.000 0.781 240 P CB 0.084 31.763 31.700 -0.034 0.000 0.931 241 N N -1.393 117.176 118.700 -0.219 0.000 3.171 241 N HA 0.306 5.046 4.740 -0.000 0.000 0.239 241 N C -1.996 173.418 175.510 -0.160 0.000 1.275 241 N CA -0.272 52.687 53.050 -0.151 0.000 0.920 241 N CB 1.025 39.472 38.487 -0.067 0.000 1.554 241 N HN -0.268 nan 8.380 nan 0.000 0.504 242 V N 0.400 120.198 119.914 -0.193 0.000 3.207 242 V HA -0.044 4.076 4.120 -0.000 0.000 0.463 242 V C -0.631 175.287 176.094 -0.292 0.000 0.682 242 V CA 0.067 62.253 62.300 -0.191 0.000 2.002 242 V CB -1.297 30.488 31.823 -0.064 0.000 2.468 242 V HN 0.808 nan 8.190 nan 0.000 0.496 243 S N 2.283 117.646 115.700 -0.562 0.000 2.745 243 S HA 0.946 5.416 4.470 -0.000 0.000 0.306 243 S C -0.604 173.761 174.600 -0.392 0.000 1.137 243 S CA -0.362 57.443 58.200 -0.657 0.000 0.900 243 S CB 2.580 65.029 63.200 -1.251 0.000 1.176 243 S HN 1.657 nan 8.310 nan 0.000 0.520 244 V N 1.840 121.650 119.914 -0.173 0.000 2.817 244 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 244 V C -1.392 174.715 176.094 0.022 0.000 1.151 244 V CA -0.654 61.581 62.300 -0.108 0.000 0.929 244 V CB 1.731 33.160 31.823 -0.657 0.000 1.030 244 V HN 0.829 nan 8.190 nan 0.000 0.427 245 V N 2.566 122.519 119.914 0.065 0.000 2.472 245 V HA 0.743 4.863 4.120 -0.000 0.000 0.290 245 V C -0.441 175.602 176.094 -0.085 0.000 1.037 245 V CA -0.336 61.971 62.300 0.012 0.000 0.908 245 V CB 1.702 33.517 31.823 -0.013 0.000 0.985 245 V HN 0.881 nan 8.190 nan 0.000 0.454 246 D N 4.058 124.418 120.400 -0.066 0.000 2.472 246 D HA 0.399 5.039 4.640 -0.000 0.000 0.234 246 D C -0.983 175.289 176.300 -0.046 0.000 1.088 246 D CA -0.294 53.661 54.000 -0.074 0.000 0.882 246 D CB 1.427 42.184 40.800 -0.070 0.000 1.037 246 D HN 0.645 nan 8.370 nan 0.000 0.520 247 L N 4.813 126.010 121.223 -0.043 0.000 2.272 247 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 247 L C -1.351 175.507 176.870 -0.020 0.000 1.032 247 L CA -0.602 54.222 54.840 -0.026 0.000 0.810 247 L CB 1.541 43.588 42.059 -0.020 0.000 1.205 247 L HN 0.138 nan 8.230 nan 0.000 0.422 248 V N 6.290 126.194 119.914 -0.016 0.000 2.378 248 V HA 0.646 4.766 4.120 -0.000 0.000 0.288 248 V C -0.492 175.599 176.094 -0.005 0.000 1.016 248 V CA -0.507 61.785 62.300 -0.014 0.000 0.840 248 V CB 1.698 33.511 31.823 -0.016 0.000 0.994 248 V HN 0.654 nan 8.190 nan 0.000 0.431 249 V N 2.510 122.423 119.914 -0.001 0.000 2.760 249 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 249 V C -0.595 175.503 176.094 0.008 0.000 1.077 249 V CA -0.820 61.487 62.300 0.011 0.000 0.910 249 V CB 1.768 33.612 31.823 0.034 0.000 1.008 249 V HN 0.900 nan 8.190 nan 0.000 0.424 250 Q N 2.991 122.799 119.800 0.014 0.000 2.279 250 Q HA 0.674 5.014 4.340 -0.000 0.000 0.256 250 Q C -0.468 175.552 176.000 0.034 0.000 0.937 250 Q CA -0.512 55.297 55.803 0.011 0.000 0.933 250 Q CB 1.799 30.544 28.738 0.011 0.000 1.189 250 Q HN 1.213 nan 8.270 nan 0.000 0.417 251 V N 0.750 120.682 119.914 0.029 0.000 3.177 251 V HA 0.421 4.541 4.120 -0.000 0.000 0.319 251 V C 0.572 176.704 176.094 0.064 0.000 1.125 251 V CA -0.520 61.823 62.300 0.072 0.000 1.029 251 V CB 1.732 33.611 31.823 0.094 0.000 1.119 251 V HN 0.997 nan 8.190 nan 0.000 0.452 252 E N 0.243 120.497 120.200 0.090 0.000 2.021 252 E HA 0.102 4.452 4.350 -0.000 0.000 0.189 252 E C 0.503 177.142 176.600 0.066 0.000 0.980 252 E CA 0.705 57.145 56.400 0.066 0.000 0.803 252 E CB 0.135 29.869 29.700 0.058 0.000 0.766 252 E HN 0.676 nan 8.360 nan 0.000 0.449 253 K N 2.450 122.916 120.400 0.109 0.000 2.316 253 K HA 0.141 4.461 4.320 -0.000 0.000 0.289 253 K C -2.419 174.232 176.600 0.085 0.000 1.070 253 K CA -1.747 54.610 56.287 0.118 0.000 0.928 253 K CB 1.037 33.648 32.500 0.184 0.000 1.039 253 K HN 0.126 nan 8.250 nan 0.000 0.480 254 P HA -0.036 nan 4.420 nan 0.000 0.268 254 P C -0.291 176.982 177.300 -0.045 0.000 1.205 254 P CA -0.043 63.043 63.100 -0.024 0.000 0.771 254 P CB 1.372 33.065 31.700 -0.012 0.000 0.858 255 T N 1.123 115.594 114.554 -0.138 0.000 2.618 255 T HA 0.724 5.074 4.350 -0.000 0.000 0.293 255 T C -1.102 173.508 174.700 -0.149 0.000 1.093 255 T CA -0.714 61.280 62.100 -0.177 0.000 1.061 255 T CB 0.797 69.353 68.868 -0.519 0.000 1.498 255 T HN 0.431 nan 8.240 nan 0.000 0.494 256 I N -1.263 119.226 120.570 -0.135 0.000 2.994 256 I HA 0.530 4.700 4.170 -0.000 0.000 0.306 256 I C 1.185 177.255 176.117 -0.078 0.000 1.195 256 I CA -0.955 60.294 61.300 -0.085 0.000 1.001 256 I CB 1.594 39.572 38.000 -0.036 0.000 1.244 256 I HN 0.558 nan 8.210 nan 0.000 0.437 257 T N 0.622 115.145 114.554 -0.052 0.000 2.620 257 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 257 T C 1.445 176.152 174.700 0.012 0.000 1.044 257 T CA 2.574 64.660 62.100 -0.024 0.000 1.161 257 T CB -0.334 68.530 68.868 -0.006 0.000 0.862 257 T HN 0.816 nan 8.240 nan 0.000 0.438 258 E N 0.353 120.565 120.200 0.021 0.000 2.153 258 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 258 E C 2.315 178.948 176.600 0.055 0.000 0.988 258 E CA 1.082 57.509 56.400 0.045 0.000 0.811 258 E CB -0.089 29.634 29.700 0.037 0.000 0.746 258 E HN 0.597 nan 8.360 nan 0.000 0.466 259 Q N 0.259 120.086 119.800 0.045 0.000 2.016 259 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 259 Q C 2.434 178.534 176.000 0.167 0.000 0.978 259 Q CA 1.796 57.655 55.803 0.094 0.000 0.833 259 Q CB -0.026 28.768 28.738 0.093 0.000 0.895 259 Q HN 0.320 nan 8.270 nan 0.000 0.427 260 V N -0.642 119.334 119.914 0.103 0.000 2.407 260 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 260 V C 1.399 177.599 176.094 0.176 0.000 1.055 260 V CA 2.409 64.828 62.300 0.197 0.000 1.049 260 V CB -0.829 31.007 31.823 0.021 0.000 0.662 260 V HN 0.400 nan 8.190 nan 0.000 0.455 261 N N 0.137 118.920 118.700 0.138 0.000 2.309 261 N HA -0.187 4.553 4.740 -0.000 0.000 0.182 261 N C 1.926 177.464 175.510 0.046 0.000 1.018 261 N CA 1.287 54.450 53.050 0.188 0.000 0.876 261 N CB -0.106 38.526 38.487 0.241 0.000 0.972 261 N HN 0.814 nan 8.380 nan 0.000 0.434 262 E N 0.965 121.183 120.200 0.031 0.000 2.112 262 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 262 E C 2.038 178.602 176.600 -0.059 0.000 0.979 262 E CA 0.988 57.359 56.400 -0.048 0.000 0.814 262 E CB 0.192 29.895 29.700 0.006 0.000 0.762 262 E HN 0.262 nan 8.360 nan 0.000 0.460 263 V N -0.478 119.450 119.914 0.023 0.000 2.453 263 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 263 V C 2.318 178.399 176.094 -0.021 0.000 1.048 263 V CA 1.145 63.440 62.300 -0.008 0.000 1.049 263 V CB -0.639 31.179 31.823 -0.008 0.000 0.672 263 V HN 0.210 nan 8.190 nan 0.000 0.457 264 L N -0.065 121.171 121.223 0.021 0.000 2.093 264 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 264 L C 2.952 179.782 176.870 -0.066 0.000 1.085 264 L CA 2.253 57.120 54.840 0.045 0.000 0.755 264 L CB -0.528 41.627 42.059 0.161 0.000 0.904 264 L HN 0.460 nan 8.230 nan 0.000 0.435 265 Q N -0.159 119.445 119.800 -0.327 0.000 2.096 265 Q HA -0.192 4.148 4.340 -0.000 0.000 0.197 265 Q C 2.260 178.101 176.000 -0.264 0.000 0.964 265 Q CA 0.948 56.376 55.803 -0.624 0.000 0.838 265 Q CB 0.184 28.243 28.738 -1.132 0.000 0.906 265 Q HN 0.120 nan 8.270 nan 0.000 0.444 266 K N 0.760 121.053 120.400 -0.179 0.000 2.020 266 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 266 K C 1.902 178.463 176.600 -0.065 0.000 1.050 266 K CA 1.596 57.822 56.287 -0.101 0.000 0.929 266 K CB -0.726 31.729 32.500 -0.076 0.000 0.714 266 K HN 0.313 nan 8.250 nan 0.000 0.443 267 A N 0.969 123.758 122.820 -0.051 0.000 1.892 267 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 267 A C 2.266 179.848 177.584 -0.003 0.000 1.188 267 A CA 3.060 55.085 52.037 -0.021 0.000 0.631 267 A CB -1.039 17.956 19.000 -0.007 0.000 0.822 267 A HN 0.563 nan 8.150 nan 0.000 0.447 268 S N -0.497 115.207 115.700 0.007 0.000 2.440 268 S HA -0.246 4.224 4.470 -0.000 0.000 0.238 268 S C 1.719 176.337 174.600 0.030 0.000 1.010 268 S CA 1.635 59.861 58.200 0.043 0.000 0.972 268 S CB -0.484 62.775 63.200 0.099 0.000 0.774 268 S HN 0.731 nan 8.310 nan 0.000 0.501 269 Q N 0.481 120.282 119.800 0.001 0.000 2.396 269 Q HA 0.119 4.459 4.340 -0.000 0.000 0.209 269 Q C 1.870 177.870 176.000 -0.001 0.000 0.906 269 Q CA 1.149 56.953 55.803 0.002 0.000 0.927 269 Q CB 0.408 29.137 28.738 -0.016 0.000 1.069 269 Q HN 0.904 nan 8.270 nan 0.000 0.523 270 T N -3.245 111.306 114.554 -0.006 0.000 3.216 270 T HA -0.043 4.307 4.350 -0.000 0.000 0.167 270 T C 2.010 176.709 174.700 -0.002 0.000 0.905 270 T CA 0.674 62.771 62.100 -0.006 0.000 1.042 270 T CB -0.807 68.053 68.868 -0.014 0.000 1.787 270 T HN 0.107 nan 8.240 nan 0.000 0.355 271 T N 0.587 115.137 114.554 -0.006 0.000 2.803 271 T HA -0.012 4.338 4.350 -0.000 0.000 0.269 271 T C 1.502 176.204 174.700 0.004 0.000 1.052 271 T CA 1.078 63.176 62.100 -0.003 0.000 1.136 271 T CB -0.510 68.353 68.868 -0.009 0.000 0.864 271 T HN 0.280 nan 8.240 nan 0.000 0.467 272 M N 0.613 120.217 119.600 0.007 0.000 2.484 272 M HA 0.400 4.880 4.480 -0.000 0.000 0.307 272 M C 0.359 176.673 176.300 0.023 0.000 1.149 272 M CA -0.349 54.961 55.300 0.016 0.000 0.972 272 M CB -0.090 32.523 32.600 0.021 0.000 1.400 272 M HN 0.286 nan 8.290 nan 0.000 0.508 273 K N 0.826 121.238 120.400 0.020 0.000 2.472 273 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 273 K C 1.173 177.789 176.600 0.028 0.000 1.028 273 K CA 1.379 57.682 56.287 0.026 0.000 1.045 273 K CB 0.233 32.745 32.500 0.020 0.000 0.902 273 K HN 0.558 nan 8.250 nan 0.000 0.478 274 G N 3.743 112.567 108.800 0.039 0.000 2.195 274 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 274 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 274 G C 0.480 175.403 174.900 0.038 0.000 0.984 274 G CA 0.189 45.312 45.100 0.038 0.000 0.633 274 G HN 0.550 nan 8.290 nan 0.000 0.525 275 I N 0.073 120.665 120.570 0.037 0.000 3.443 275 I HA 0.427 4.597 4.170 -0.000 0.000 0.277 275 I C 1.277 177.422 176.117 0.048 0.000 1.169 275 I CA 0.384 61.704 61.300 0.034 0.000 1.419 275 I CB -0.209 37.803 38.000 0.021 0.000 1.331 275 I HN 0.130 nan 8.210 nan 0.000 0.458 276 I N 1.879 122.483 120.570 0.055 0.000 2.404 276 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 276 I C 0.109 176.285 176.117 0.099 0.000 0.992 276 I CA -0.508 60.835 61.300 0.072 0.000 1.149 276 I CB 2.069 40.112 38.000 0.073 0.000 1.315 276 I HN -0.008 nan 8.210 nan 0.000 0.446 277 K N 5.705 126.173 120.400 0.113 0.000 2.182 277 K HA 0.318 4.638 4.320 -0.000 0.000 0.262 277 K C -1.582 175.131 176.600 0.188 0.000 0.957 277 K CA -0.588 55.783 56.287 0.140 0.000 0.842 277 K CB 1.620 34.193 32.500 0.122 0.000 1.099 277 K HN 0.464 nan 8.250 nan 0.000 0.438 278 Y N 2.488 122.830 120.300 0.070 0.000 2.434 278 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 278 Y C -0.743 175.215 175.900 0.097 0.000 0.965 278 Y CA -0.119 58.025 58.100 0.073 0.000 1.205 278 Y CB 1.219 39.716 38.460 0.061 0.000 1.121 278 Y HN 0.459 nan 8.280 nan 0.000 0.507 279 S N 4.540 120.089 115.700 -0.251 0.000 2.498 279 S HA 0.228 4.698 4.470 -0.000 0.000 0.324 279 S C -0.333 174.108 174.600 -0.265 0.000 1.071 279 S CA -0.779 57.344 58.200 -0.129 0.000 1.113 279 S CB 0.085 63.358 63.200 0.122 0.000 0.976 279 S HN 0.773 nan 8.310 nan 0.000 0.462 280 D N 4.672 124.944 120.400 -0.215 0.000 2.559 280 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 280 D C 0.014 176.298 176.300 -0.028 0.000 1.226 280 D CA -0.170 53.740 54.000 -0.150 0.000 0.830 280 D CB -0.203 40.537 40.800 -0.101 0.000 1.028 280 D HN 0.372 nan 8.370 nan 0.000 0.492 281 L N 0.705 121.931 121.223 0.006 0.000 2.330 281 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 281 L C -2.108 174.783 176.870 0.036 0.000 1.013 281 L CA -2.268 52.580 54.840 0.014 0.000 0.816 281 L CB 2.132 44.189 42.059 -0.002 0.000 1.287 281 L HN -0.198 nan 8.230 nan 0.000 0.435 282 P HA 0.208 nan 4.420 nan 0.000 0.252 282 P C -0.845 176.458 177.300 0.005 0.000 1.727 282 P CA 0.128 63.249 63.100 0.036 0.000 1.134 282 P CB 0.067 31.779 31.700 0.020 0.000 1.876 283 L N 2.523 123.758 121.223 0.021 0.000 2.347 283 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 283 L C 0.854 177.663 176.870 -0.102 0.000 1.019 283 L CA -1.273 53.491 54.840 -0.128 0.000 0.806 283 L CB 1.662 43.520 42.059 -0.335 0.000 1.339 283 L HN 0.077 nan 8.230 nan 0.000 0.463 284 V N -3.401 116.317 119.914 -0.327 0.000 3.141 284 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 284 V C 0.823 176.536 176.094 -0.636 0.000 1.157 284 V CA -0.020 62.097 62.300 -0.306 0.000 1.041 284 V CB 1.389 33.132 31.823 -0.133 0.000 1.071 284 V HN 0.901 nan 8.190 nan 0.000 0.441 285 S N 0.623 115.966 115.700 -0.594 0.000 2.381 285 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 285 S C 1.766 176.175 174.600 -0.318 0.000 1.052 285 S CA 2.312 60.221 58.200 -0.486 0.000 1.068 285 S CB -1.180 61.970 63.200 -0.084 0.000 0.918 285 S HN 1.087 nan 8.310 nan 0.000 0.448 286 S N 2.067 117.602 115.700 -0.276 0.000 2.419 286 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 286 S C 1.336 175.736 174.600 -0.334 0.000 1.016 286 S CA 1.240 59.296 58.200 -0.240 0.000 0.974 286 S CB -0.572 62.515 63.200 -0.188 0.000 0.786 286 S HN 0.604 nan 8.310 nan 0.000 0.492 287 D N 0.408 120.479 120.400 -0.548 0.000 2.378 287 D HA -0.005 4.635 4.640 -0.000 0.000 0.222 287 D C 0.514 176.311 176.300 -0.837 0.000 0.980 287 D CA 0.709 54.278 54.000 -0.719 0.000 0.907 287 D CB -0.139 40.105 40.800 -0.926 0.000 0.899 287 D HN 0.483 nan 8.370 nan 0.000 0.527 288 F N 0.312 120.087 119.950 -0.292 0.000 2.653 288 F HA 0.221 4.748 4.527 -0.000 0.000 0.304 288 F C 0.966 176.682 175.800 -0.140 0.000 1.092 288 F CA -0.643 57.230 58.000 -0.211 0.000 1.279 288 F CB 0.331 39.181 39.000 -0.249 0.000 1.044 288 F HN -0.457 nan 8.300 nan 0.000 0.564 289 R N 0.555 121.020 120.500 -0.058 0.000 2.570 289 R HA 0.261 4.601 4.340 -0.000 0.000 0.277 289 R C 1.349 177.564 176.300 -0.142 0.000 1.039 289 R CA 1.016 57.065 56.100 -0.085 0.000 1.065 289 R CB 0.072 30.290 30.300 -0.136 0.000 0.964 289 R HN 0.441 nan 8.270 nan 0.000 0.428 290 G N 2.189 110.863 108.800 -0.209 0.000 2.184 290 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 290 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 290 G C 0.229 175.051 174.900 -0.130 0.000 0.975 290 G CA 0.425 45.208 45.100 -0.529 0.000 0.642 290 G HN 0.599 nan 8.290 nan 0.000 0.536 291 T N 1.378 116.003 114.554 0.117 0.000 2.888 291 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 291 T C 1.165 176.075 174.700 0.351 0.000 1.001 291 T CA 0.358 62.588 62.100 0.216 0.000 1.147 291 T CB 1.007 70.024 68.868 0.248 0.000 0.931 291 T HN 0.165 nan 8.240 nan 0.000 0.541 292 D N 2.125 122.707 120.400 0.304 0.000 2.194 292 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 292 D C 0.802 177.201 176.300 0.164 0.000 0.964 292 D CA 0.807 54.969 54.000 0.270 0.000 0.846 292 D CB 0.123 41.045 40.800 0.204 0.000 0.962 292 D HN 0.574 nan 8.370 nan 0.000 0.490 293 E N 0.037 120.325 120.200 0.147 0.000 2.422 293 E HA 0.084 4.434 4.350 -0.000 0.000 0.260 293 E C 1.166 177.837 176.600 0.117 0.000 1.108 293 E CA 0.077 56.542 56.400 0.109 0.000 0.943 293 E CB 0.592 30.353 29.700 0.101 0.000 0.961 293 E HN -0.187 nan 8.360 nan 0.000 0.443 294 S N 0.001 115.749 115.700 0.080 0.000 2.436 294 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 294 S C 0.170 174.808 174.600 0.064 0.000 1.014 294 S CA 0.701 58.945 58.200 0.073 0.000 0.950 294 S CB 0.044 63.259 63.200 0.025 0.000 0.784 294 S HN 0.550 nan 8.310 nan 0.000 0.504 295 S N 0.389 116.124 115.700 0.058 0.000 2.566 295 S HA 0.640 5.110 4.470 -0.000 0.000 0.273 295 S C -1.094 173.540 174.600 0.056 0.000 1.157 295 S CA -0.895 57.332 58.200 0.045 0.000 0.938 295 S CB 1.105 64.296 63.200 -0.015 0.000 1.087 295 S HN 0.188 nan 8.310 nan 0.000 0.474 296 I N 2.477 123.073 120.570 0.042 0.000 2.405 296 I HA 0.290 4.460 4.170 -0.000 0.000 0.280 296 I C -0.482 175.642 176.117 0.012 0.000 1.027 296 I CA -1.029 60.270 61.300 -0.003 0.000 1.161 296 I CB 1.557 39.441 38.000 -0.193 0.000 1.300 296 I HN 0.443 nan 8.210 nan 0.000 0.463 297 V N 5.168 125.106 119.914 0.041 0.000 2.485 297 V HA -0.065 4.055 4.120 -0.000 0.000 0.287 297 V C 0.663 176.744 176.094 -0.021 0.000 1.022 297 V CA 0.314 62.632 62.300 0.030 0.000 1.067 297 V CB 0.561 32.459 31.823 0.126 0.000 0.967 297 V HN 0.671 nan 8.190 nan 0.000 0.479 298 D N 4.105 124.498 120.400 -0.012 0.000 2.453 298 D HA 0.080 4.720 4.640 -0.000 0.000 0.223 298 D C 1.298 177.574 176.300 -0.040 0.000 1.183 298 D CA 0.271 54.288 54.000 0.029 0.000 0.933 298 D CB 1.225 42.089 40.800 0.106 0.000 1.038 298 D HN 0.600 nan 8.370 nan 0.000 0.513 299 S N 2.613 118.216 115.700 -0.163 0.000 2.380 299 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 299 S C 1.853 176.439 174.600 -0.023 0.000 1.050 299 S CA 2.161 60.270 58.200 -0.152 0.000 1.100 299 S CB 0.056 63.024 63.200 -0.387 0.000 0.984 299 S HN 0.537 nan 8.310 nan 0.000 0.434 300 S N 1.591 117.283 115.700 -0.012 0.000 2.402 300 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 300 S C 1.703 176.313 174.600 0.018 0.000 1.030 300 S CA 1.528 59.738 58.200 0.017 0.000 1.003 300 S CB -0.503 62.715 63.200 0.030 0.000 0.813 300 S HN 0.552 nan 8.310 nan 0.000 0.477 301 L N 1.116 122.346 121.223 0.012 0.000 2.554 301 L HA 0.068 4.408 4.340 -0.000 0.000 0.226 301 L C 0.621 177.486 176.870 -0.009 0.000 1.137 301 L CA 0.168 55.007 54.840 -0.002 0.000 0.863 301 L CB -0.887 41.159 42.059 -0.021 0.000 0.985 301 L HN 0.126 nan 8.230 nan 0.000 0.451 302 T N 2.836 117.393 114.554 0.004 0.000 2.934 302 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 302 T C -0.235 174.464 174.700 -0.002 0.000 1.042 302 T CA 0.507 62.611 62.100 0.007 0.000 1.145 302 T CB 1.028 69.918 68.868 0.036 0.000 0.982 302 T HN -0.023 nan 8.240 nan 0.000 0.544 303 L N 4.488 125.702 121.223 -0.015 0.000 2.482 303 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 303 L C -1.378 175.470 176.870 -0.038 0.000 0.967 303 L CA -0.706 54.121 54.840 -0.022 0.000 0.851 303 L CB 1.809 43.856 42.059 -0.020 0.000 1.242 303 L HN 0.401 nan 8.230 nan 0.000 0.404 304 V N 5.953 125.839 119.914 -0.046 0.000 2.370 304 V HA 0.464 4.584 4.120 -0.000 0.000 0.283 304 V C 0.304 176.367 176.094 -0.051 0.000 1.023 304 V CA -0.471 61.789 62.300 -0.068 0.000 0.857 304 V CB 1.702 33.464 31.823 -0.101 0.000 0.985 304 V HN 0.673 nan 8.190 nan 0.000 0.443 305 M N 3.412 122.983 119.600 -0.047 0.000 2.129 305 M HA 0.321 4.801 4.480 -0.000 0.000 0.348 305 M C 0.383 176.662 176.300 -0.036 0.000 1.116 305 M CA -0.116 55.163 55.300 -0.035 0.000 1.022 305 M CB 0.315 32.898 32.600 -0.028 0.000 1.599 305 M HN 0.879 nan 8.290 nan 0.000 0.449 306 D N 2.700 123.082 120.400 -0.030 0.000 2.708 306 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 306 D C 1.097 177.376 176.300 -0.034 0.000 1.146 306 D CA 1.871 55.855 54.000 -0.027 0.000 0.662 306 D CB -0.631 40.157 40.800 -0.020 0.000 1.059 306 D HN 1.122 nan 8.370 nan 0.000 0.428 307 G N 0.763 109.535 108.800 -0.047 0.000 2.562 307 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.241 307 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.241 307 G C 0.625 175.475 174.900 -0.084 0.000 1.120 307 G CA 1.090 46.153 45.100 -0.062 0.000 0.673 307 G HN 0.845 nan 8.290 nan 0.000 0.519 308 D N -0.683 119.679 120.400 -0.064 0.000 2.513 308 D HA 0.309 4.949 4.640 -0.000 0.000 0.222 308 D C 0.598 176.865 176.300 -0.055 0.000 1.210 308 D CA -0.315 53.646 54.000 -0.064 0.000 0.825 308 D CB -0.025 40.758 40.800 -0.029 0.000 1.037 308 D HN 0.428 nan 8.370 nan 0.000 0.506 309 L N 2.500 123.689 121.223 -0.057 0.000 2.337 309 L HA 0.403 4.743 4.340 -0.000 0.000 0.269 309 L C -0.660 176.177 176.870 -0.055 0.000 1.018 309 L CA -0.752 54.062 54.840 -0.043 0.000 0.876 309 L CB 1.003 43.044 42.059 -0.030 0.000 1.236 309 L HN -0.029 nan 8.230 nan 0.000 0.436 310 V N 2.656 122.534 119.914 -0.059 0.000 2.532 310 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 310 V C -0.360 175.713 176.094 -0.035 0.000 1.041 310 V CA -0.828 61.433 62.300 -0.064 0.000 0.926 310 V CB 1.862 33.624 31.823 -0.101 0.000 0.992 310 V HN 0.789 nan 8.190 nan 0.000 0.457 311 K N 3.413 123.793 120.400 -0.033 0.000 2.376 311 K HA 0.784 5.104 4.320 -0.000 0.000 0.257 311 K C -1.812 174.774 176.600 -0.023 0.000 0.939 311 K CA -0.613 55.658 56.287 -0.027 0.000 0.809 311 K CB 2.166 34.648 32.500 -0.031 0.000 1.121 311 K HN 0.742 nan 8.250 nan 0.000 0.425 312 V N 5.279 125.179 119.914 -0.023 0.000 2.709 312 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 312 V C -0.661 175.399 176.094 -0.058 0.000 1.062 312 V CA -1.007 61.281 62.300 -0.020 0.000 0.901 312 V CB 1.886 33.714 31.823 0.008 0.000 1.003 312 V HN 0.675 nan 8.190 nan 0.000 0.425 313 I N 3.291 123.809 120.570 -0.087 0.000 2.474 313 I HA 0.840 5.010 4.170 -0.000 0.000 0.294 313 I C 0.144 176.145 176.117 -0.193 0.000 1.005 313 I CA -0.528 60.667 61.300 -0.175 0.000 1.113 313 I CB 1.642 39.505 38.000 -0.229 0.000 1.289 313 I HN 0.773 nan 8.210 nan 0.000 0.436 314 A N 6.167 128.846 122.820 -0.234 0.000 2.429 314 A HA 0.625 4.945 4.320 -0.000 0.000 0.289 314 A C -1.621 175.905 177.584 -0.097 0.000 1.043 314 A CA -0.565 51.381 52.037 -0.152 0.000 0.722 314 A CB 0.590 19.558 19.000 -0.052 0.000 1.243 314 A HN 0.616 nan 8.150 nan 0.000 0.415 315 W N 1.219 122.444 121.300 -0.125 0.000 2.215 315 W HA 0.615 5.275 4.660 -0.000 0.000 0.342 315 W C -0.077 176.471 176.519 0.049 0.000 1.237 315 W CA 0.459 57.716 57.345 -0.147 0.000 1.283 315 W CB 0.688 29.768 29.460 -0.633 0.000 1.131 315 W HN 0.705 nan 8.180 nan 0.000 0.606 316 Y N -1.210 119.160 120.300 0.117 0.000 2.521 316 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 316 Y C -1.144 174.816 175.900 0.099 0.000 1.121 316 Y CA -2.361 55.787 58.100 0.080 0.000 1.037 316 Y CB 0.503 39.004 38.460 0.069 0.000 1.330 316 Y HN 0.339 nan 8.280 nan 0.000 0.452 317 D N 3.551 124.066 120.400 0.191 0.000 2.402 317 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 317 D C 0.686 177.087 176.300 0.169 0.000 1.226 317 D CA 0.105 54.181 54.000 0.128 0.000 0.918 317 D CB 0.460 41.402 40.800 0.237 0.000 1.043 317 D HN 0.811 nan 8.370 nan 0.000 0.506 318 N N 3.010 121.704 118.700 -0.009 0.000 2.430 318 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 318 N C 0.717 176.337 175.510 0.183 0.000 1.032 318 N CA 0.952 54.073 53.050 0.118 0.000 0.893 318 N CB 0.202 38.636 38.487 -0.088 0.000 0.957 318 N HN 0.570 nan 8.380 nan 0.000 0.442 319 E N -0.594 119.714 120.200 0.181 0.000 2.152 319 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 319 E C 1.553 178.327 176.600 0.290 0.000 0.934 319 E CA -0.148 56.381 56.400 0.216 0.000 0.869 319 E CB -0.168 29.636 29.700 0.173 0.000 0.842 319 E HN 0.328 nan 8.360 nan 0.000 0.472 320 W N 1.782 123.144 121.300 0.103 0.000 2.441 320 W HA -0.003 4.657 4.660 0.000 0.000 0.302 320 W C 1.924 178.508 176.519 0.108 0.000 1.191 320 W CA 1.747 59.142 57.345 0.084 0.000 1.327 320 W CB -0.227 29.257 29.460 0.041 0.000 1.128 320 W HN 0.081 nan 8.180 nan 0.000 0.522 321 G N -0.069 108.906 108.800 0.291 0.000 2.446 321 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.217 321 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.217 321 G C 1.335 176.287 174.900 0.086 0.000 1.168 321 G CA 1.269 46.480 45.100 0.184 0.000 0.771 321 G HN 0.397 nan 8.290 nan 0.000 0.551 322 Y N 2.116 122.459 120.300 0.071 0.000 2.128 322 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 322 Y C 3.101 178.996 175.900 -0.008 0.000 1.154 322 Y CA 2.011 60.143 58.100 0.053 0.000 1.149 322 Y CB -0.331 38.191 38.460 0.103 0.000 0.976 322 Y HN 0.224 nan 8.280 nan 0.000 0.505 323 S N 0.139 115.845 115.700 0.010 0.000 2.419 323 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 323 S C 1.790 176.230 174.600 -0.268 0.000 1.016 323 S CA 1.168 59.312 58.200 -0.093 0.000 0.974 323 S CB -0.247 62.919 63.200 -0.056 0.000 0.786 323 S HN 0.529 nan 8.310 nan 0.000 0.492 324 Q N 0.626 120.204 119.800 -0.370 0.000 2.172 324 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 324 Q C 2.169 178.030 176.000 -0.231 0.000 0.964 324 Q CA 0.753 56.343 55.803 -0.355 0.000 0.855 324 Q CB -0.145 28.398 28.738 -0.325 0.000 0.918 324 Q HN 0.363 nan 8.270 nan 0.000 0.444 325 R N 0.236 120.592 120.500 -0.241 0.000 2.090 325 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 325 R C 2.360 178.510 176.300 -0.250 0.000 1.110 325 R CA 1.134 57.092 56.100 -0.235 0.000 0.973 325 R CB -1.252 28.888 30.300 -0.266 0.000 0.869 325 R HN 0.310 nan 8.270 nan 0.000 0.440 326 V N -0.191 119.541 119.914 -0.303 0.000 2.427 326 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 326 V C 2.182 178.285 176.094 0.016 0.000 1.051 326 V CA 1.545 63.746 62.300 -0.165 0.000 1.048 326 V CB -0.497 31.246 31.823 -0.133 0.000 0.666 326 V HN -0.011 nan 8.190 nan 0.000 0.456 327 V N 1.114 121.058 119.914 0.049 0.000 2.332 327 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 327 V C 2.567 178.627 176.094 -0.056 0.000 1.055 327 V CA 2.611 64.913 62.300 0.004 0.000 1.038 327 V CB -0.959 30.721 31.823 -0.238 0.000 0.651 327 V HN 0.593 nan 8.190 nan 0.000 0.450 328 D N -0.393 119.945 120.400 -0.102 0.000 2.117 328 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 328 D C 1.934 178.150 176.300 -0.141 0.000 0.987 328 D CA 1.118 55.052 54.000 -0.110 0.000 0.829 328 D CB -0.257 40.476 40.800 -0.110 0.000 0.961 328 D HN 0.346 nan 8.370 nan 0.000 0.460 329 L N 0.966 122.092 121.223 -0.161 0.000 2.027 329 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 329 L C 2.129 178.846 176.870 -0.255 0.000 1.074 329 L CA 1.848 56.546 54.840 -0.237 0.000 0.745 329 L CB -0.922 41.017 42.059 -0.199 0.000 0.898 329 L HN -0.027 nan 8.230 nan 0.000 0.433 330 A N -0.976 121.753 122.820 -0.152 0.000 1.940 330 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 330 A C 2.231 179.732 177.584 -0.137 0.000 1.176 330 A CA 1.780 53.740 52.037 -0.129 0.000 0.631 330 A CB -0.686 18.297 19.000 -0.029 0.000 0.814 330 A HN 0.511 nan 8.150 nan 0.000 0.446 331 E N -0.158 119.974 120.200 -0.113 0.000 2.110 331 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 331 E C 1.877 178.395 176.600 -0.137 0.000 0.988 331 E CA 0.794 57.137 56.400 -0.095 0.000 0.804 331 E CB -0.343 29.316 29.700 -0.068 0.000 0.745 331 E HN 0.562 nan 8.360 nan 0.000 0.458 332 L N -0.428 120.671 121.223 -0.208 0.000 2.027 332 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 332 L C 2.130 178.813 176.870 -0.313 0.000 1.074 332 L CA 1.550 56.228 54.840 -0.270 0.000 0.745 332 L CB -0.517 41.303 42.059 -0.400 0.000 0.898 332 L HN 0.226 nan 8.230 nan 0.000 0.433 333 A N -0.187 122.391 122.820 -0.404 0.000 1.940 333 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 333 A C 2.405 179.913 177.584 -0.128 0.000 1.176 333 A CA 1.747 53.631 52.037 -0.255 0.000 0.631 333 A CB -0.708 18.184 19.000 -0.180 0.000 0.814 333 A HN 0.577 nan 8.150 nan 0.000 0.446 334 A N -0.383 122.356 122.820 -0.135 0.000 1.898 334 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 334 A C 2.218 179.745 177.584 -0.095 0.000 1.181 334 A CA 1.381 53.352 52.037 -0.109 0.000 0.620 334 A CB -0.408 18.540 19.000 -0.087 0.000 0.819 334 A HN 0.529 nan 8.150 nan 0.000 0.442 335 R N -1.099 119.351 120.500 -0.083 0.000 2.189 335 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 335 R C 0.734 177.008 176.300 -0.043 0.000 1.074 335 R CA 1.161 57.227 56.100 -0.057 0.000 0.991 335 R CB -0.020 30.250 30.300 -0.049 0.000 0.883 335 R HN 0.181 nan 8.270 nan 0.000 0.457 336 K N -0.354 120.025 120.400 -0.035 0.000 2.455 336 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 336 K C -0.118 176.400 176.600 -0.136 0.000 1.027 336 K CA -0.060 56.232 56.287 0.007 0.000 1.113 336 K CB 1.129 33.737 32.500 0.181 0.000 0.850 336 K HN -0.116 nan 8.250 nan 0.000 0.503 337 S N -0.202 115.336 115.700 -0.271 0.000 2.584 337 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 337 S C 0.607 174.985 174.600 -0.371 0.000 1.346 337 S CA -0.268 57.563 58.200 -0.615 0.000 1.018 337 S CB 0.417 63.400 63.200 -0.361 0.000 0.899 337 S HN 0.419 nan 8.310 nan 0.000 0.542 338 G N 0.000 108.601 108.800 -0.332 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.106 45.100 0.010 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925