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 1idk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGVSGSAEGF AKGVTGGGSA TPVYPDTIDE LVSYLGDDEA RVIVLTKTFD DATA SEQUENCE FTDSEGTTTG TGcAPWGTAS AcQVAIDQDD WcENYEPDAP SVSVEYYNAG DATA SEQUENCE TLGITVTSNK SLIGEGSSGA IKGKGLRIVS GAENIIIQNI AVTDINPKYV DATA SEQUENCE WGGDAITLDD CDLVWIDHVT TARIGRQHYV LGTSADNRVS LTNNYIDGVS DATA SEQUENCE DYSATcDGYH YWAIYLDGDA DLVTMKGNYI YHTSGRSPKV QDNTLLHAVN DATA SEQUENCE NYWYDISGHA FEIGEGGYVL AEGNVFQNVD TVLETYEGEA FTVPSSTAGE DATA SEQUENCE VcSTYLGRDc VINGFGSSGT FSEDSTSFLS DFEGKNIASA SAYTSVASRV DATA SEQUENCE VANAGQGNL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.325 62.300 0.041 0.000 1.235 1 V CB 0.000 31.845 31.823 0.037 0.000 1.184 2 G N -0.365 108.432 108.800 -0.004 0.000 2.782 2 G HA2 0.635 4.596 3.960 0.002 0.000 0.304 2 G HA3 0.635 4.596 3.960 0.002 0.000 0.304 2 G C -1.227 173.667 174.900 -0.010 0.000 1.315 2 G CA -0.537 44.555 45.100 -0.014 0.000 0.791 2 G HN 0.834 nan 8.290 nan 0.000 0.519 3 V N 0.989 120.908 119.914 0.008 0.000 2.585 3 V HA 0.402 4.523 4.120 0.002 0.000 0.296 3 V C 0.826 176.958 176.094 0.063 0.000 1.035 3 V CA 0.135 62.455 62.300 0.033 0.000 1.084 3 V CB 1.115 32.993 31.823 0.092 0.000 0.953 3 V HN 0.680 nan 8.190 nan 0.000 0.483 4 S N 4.193 119.925 115.700 0.054 0.000 2.442 4 S HA 0.702 5.173 4.470 0.002 0.000 0.297 4 S C 0.327 175.036 174.600 0.182 0.000 1.131 4 S CA 0.442 58.685 58.200 0.071 0.000 1.092 4 S CB 0.502 63.703 63.200 0.001 0.000 0.998 4 S HN 1.883 nan 8.310 nan 0.000 0.478 5 G N 3.515 112.419 108.800 0.173 0.000 2.698 5 G HA2 -0.072 3.889 3.960 0.002 0.000 0.233 5 G HA3 -0.072 3.889 3.960 0.002 0.000 0.233 5 G C -0.287 174.774 174.900 0.268 0.000 1.352 5 G CA -0.234 44.997 45.100 0.217 0.000 0.879 5 G HN 2.004 nan 8.290 nan 0.000 0.567 6 S N -1.272 114.499 115.700 0.119 0.000 2.607 6 S HA 0.912 5.383 4.470 0.002 0.000 0.273 6 S C 0.034 174.106 174.600 -0.880 0.000 1.148 6 S CA 0.400 58.444 58.200 -0.258 0.000 0.833 6 S CB 1.596 64.700 63.200 -0.159 0.000 1.130 6 S HN 2.508 nan 8.310 nan 0.000 0.470 7 A N 0.792 122.686 122.820 -1.544 0.000 2.462 7 A HA 0.534 4.855 4.320 0.002 0.000 0.243 7 A C 0.209 177.399 177.584 -0.657 0.000 1.076 7 A CA -0.171 50.875 52.037 -1.652 0.000 0.773 7 A CB -0.196 17.912 19.000 -1.487 0.000 1.010 7 A HN 0.792 nan 8.150 nan 0.000 0.493 8 E N 0.287 120.231 120.200 -0.427 0.000 2.235 8 E HA 0.583 4.935 4.350 0.002 0.000 0.265 8 E C 0.586 177.089 176.600 -0.162 0.000 0.940 8 E CA 0.125 56.403 56.400 -0.204 0.000 0.819 8 E CB 1.702 31.340 29.700 -0.104 0.000 1.206 8 E HN 1.385 nan 8.360 nan 0.000 0.409 9 G N 0.785 109.511 108.800 -0.124 0.000 2.527 9 G HA2 -0.321 3.640 3.960 0.002 0.000 0.227 9 G HA3 -0.321 3.640 3.960 0.002 0.000 0.227 9 G C 0.255 175.093 174.900 -0.103 0.000 1.291 9 G CA -0.100 44.899 45.100 -0.169 0.000 0.904 9 G HN 0.441 nan 8.290 nan 0.000 0.577 10 F N 0.978 120.979 119.950 0.086 0.000 2.154 10 F HA 0.124 4.652 4.527 0.001 0.000 0.301 10 F C 2.973 178.786 175.800 0.021 0.000 1.087 10 F CA 2.244 60.279 58.000 0.059 0.000 1.274 10 F CB -0.680 38.364 39.000 0.074 0.000 1.009 10 F HN 0.777 nan 8.300 nan 0.000 0.485 11 A N -0.234 122.679 122.820 0.154 0.000 2.411 11 A HA 0.066 4.387 4.320 0.002 0.000 0.251 11 A C 0.951 178.505 177.584 -0.049 0.000 1.317 11 A CA -0.370 51.709 52.037 0.069 0.000 0.904 11 A CB -0.826 18.232 19.000 0.095 0.000 0.993 11 A HN 0.170 nan 8.150 nan 0.000 0.504 12 K N 0.129 120.491 120.400 -0.063 0.000 2.489 12 K HA 0.272 4.593 4.320 0.002 0.000 0.278 12 K C 1.153 177.712 176.600 -0.069 0.000 1.000 12 K CA 1.130 57.344 56.287 -0.121 0.000 1.012 12 K CB -0.037 32.415 32.500 -0.080 0.000 0.903 12 K HN 0.739 nan 8.250 nan 0.000 0.485 13 G N 2.053 110.798 108.800 -0.092 0.000 2.179 13 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 13 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 13 G C -0.022 174.870 174.900 -0.014 0.000 0.990 13 G CA -0.022 45.054 45.100 -0.040 0.000 0.646 13 G HN 0.648 nan 8.290 nan 0.000 0.517 14 V N 2.161 122.064 119.914 -0.018 0.000 2.673 14 V HA 0.527 4.648 4.120 0.002 0.000 0.303 14 V C 1.551 177.689 176.094 0.073 0.000 1.046 14 V CA 2.111 64.442 62.300 0.050 0.000 1.126 14 V CB 1.387 33.278 31.823 0.113 0.000 0.934 14 V HN 0.979 nan 8.190 nan 0.000 0.487 15 T N 2.427 117.030 114.554 0.083 0.000 2.958 15 T HA 0.444 4.795 4.350 0.002 0.000 0.256 15 T C 1.208 175.963 174.700 0.091 0.000 0.983 15 T CA 0.906 63.056 62.100 0.082 0.000 0.924 15 T CB 0.056 68.954 68.868 0.051 0.000 1.136 15 T HN 1.901 nan 8.240 nan 0.000 0.506 16 G N 1.359 110.214 108.800 0.092 0.000 2.574 16 G HA2 -0.164 3.797 3.960 0.002 0.000 0.286 16 G HA3 -0.164 3.797 3.960 0.002 0.000 0.286 16 G C 1.030 175.954 174.900 0.040 0.000 1.212 16 G CA 0.076 45.218 45.100 0.071 0.000 0.979 16 G HN 1.094 nan 8.290 nan 0.000 0.557 17 G N 0.783 109.595 108.800 0.020 0.000 2.776 17 G HA2 0.459 4.420 3.960 0.002 0.000 0.209 17 G HA3 0.459 4.420 3.960 0.002 0.000 0.209 17 G C 1.909 176.813 174.900 0.006 0.000 1.145 17 G CA 1.528 46.629 45.100 0.002 0.000 0.791 17 G HN 2.550 nan 8.290 nan 0.000 0.530 18 G N 0.399 109.212 108.800 0.021 0.000 2.611 18 G HA2 -0.322 3.639 3.960 0.002 0.000 0.301 18 G HA3 -0.322 3.639 3.960 0.002 0.000 0.301 18 G C 1.456 176.363 174.900 0.012 0.000 1.233 18 G CA 1.428 46.541 45.100 0.022 0.000 0.993 18 G HN 1.295 nan 8.290 nan 0.000 0.553 19 S N 0.824 116.530 115.700 0.010 0.000 2.671 19 S HA 0.594 5.065 4.470 0.002 0.000 0.220 19 S C 1.180 175.780 174.600 -0.001 0.000 0.951 19 S CA 1.125 59.329 58.200 0.007 0.000 0.932 19 S CB -0.090 63.116 63.200 0.010 0.000 0.777 19 S HN 2.078 nan 8.310 nan 0.000 0.508 20 A N 2.025 124.840 122.820 -0.008 0.000 2.520 20 A HA 0.386 4.707 4.320 0.002 0.000 0.235 20 A C 0.680 178.248 177.584 -0.027 0.000 1.065 20 A CA -0.020 52.006 52.037 -0.018 0.000 0.764 20 A CB -0.299 18.683 19.000 -0.030 0.000 1.002 20 A HN 0.379 nan 8.150 nan 0.000 0.502 21 T N 4.740 119.281 114.554 -0.021 0.000 2.853 21 T HA 0.348 4.699 4.350 0.002 0.000 0.298 21 T C -2.225 172.446 174.700 -0.048 0.000 0.978 21 T CA -0.124 61.968 62.100 -0.014 0.000 1.152 21 T CB 0.061 68.931 68.868 0.005 0.000 0.914 21 T HN 0.498 nan 8.240 nan 0.000 0.539 22 P HA 0.191 nan 4.420 nan 0.000 0.265 22 P C -0.624 176.594 177.300 -0.138 0.000 1.193 22 P CA -0.412 62.600 63.100 -0.146 0.000 0.765 22 P CB 0.340 31.957 31.700 -0.139 0.000 0.823 23 V N 1.229 120.955 119.914 -0.313 0.000 2.628 23 V HA 0.510 4.631 4.120 0.002 0.000 0.306 23 V C -1.167 174.747 176.094 -0.299 0.000 1.045 23 V CA -0.767 61.374 62.300 -0.265 0.000 0.905 23 V CB 1.542 32.958 31.823 -0.677 0.000 0.997 23 V HN 0.295 nan 8.190 nan 0.000 0.436 24 Y N 4.971 125.248 120.300 -0.039 0.000 2.842 24 Y HA 0.517 5.068 4.550 0.002 0.000 0.334 24 Y C -1.980 174.017 175.900 0.162 0.000 1.019 24 Y CA -2.706 55.425 58.100 0.053 0.000 1.258 24 Y CB 0.686 39.182 38.460 0.061 0.000 1.106 24 Y HN 0.588 nan 8.280 nan 0.000 0.545 25 P HA -0.073 nan 4.420 nan 0.000 0.266 25 P C 0.042 177.599 177.300 0.429 0.000 1.186 25 P CA 0.486 63.814 63.100 0.381 0.000 0.767 25 P CB 1.816 33.653 31.700 0.229 0.000 0.820 26 D N -0.091 120.505 120.400 0.327 0.000 2.463 26 D HA 0.006 4.647 4.640 0.002 0.000 0.237 26 D C 0.559 176.981 176.300 0.204 0.000 1.013 26 D CA 0.937 55.077 54.000 0.233 0.000 0.910 26 D CB 0.366 41.243 40.800 0.129 0.000 1.080 26 D HN 0.523 nan 8.370 nan 0.000 0.498 27 T N -1.720 112.954 114.554 0.200 0.000 2.942 27 T HA 0.322 4.673 4.350 0.002 0.000 0.289 27 T C 1.789 176.594 174.700 0.174 0.000 1.044 27 T CA -0.659 61.511 62.100 0.116 0.000 1.023 27 T CB 1.247 70.127 68.868 0.020 0.000 1.123 27 T HN 0.094 nan 8.240 nan 0.000 0.512 28 I N -1.103 119.480 120.570 0.022 0.000 2.361 28 I HA -0.069 4.102 4.170 0.002 0.000 0.251 28 I C 1.486 177.585 176.117 -0.031 0.000 1.133 28 I CA 1.351 62.569 61.300 -0.136 0.000 1.413 28 I CB -0.466 37.054 38.000 -0.799 0.000 1.073 28 I HN 0.531 nan 8.210 nan 0.000 0.424 29 D N 1.523 121.904 120.400 -0.032 0.000 2.144 29 D HA -0.161 4.480 4.640 0.002 0.000 0.200 29 D C 2.006 178.271 176.300 -0.058 0.000 0.978 29 D CA 1.460 55.448 54.000 -0.020 0.000 0.833 29 D CB -0.019 40.760 40.800 -0.034 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 E N 0.438 120.594 120.200 -0.073 0.000 2.072 30 E HA -0.134 4.217 4.350 0.002 0.000 0.190 30 E C 2.168 178.658 176.600 -0.184 0.000 0.982 30 E CA 0.198 56.471 56.400 -0.210 0.000 0.803 30 E CB -0.018 29.615 29.700 -0.111 0.000 0.755 30 E HN 0.090 nan 8.360 nan 0.000 0.453 31 L N 1.057 122.264 121.223 -0.027 0.000 2.012 31 L HA -0.169 4.172 4.340 0.002 0.000 0.210 31 L C 2.217 179.104 176.870 0.029 0.000 1.073 31 L CA 1.509 56.336 54.840 -0.020 0.000 0.748 31 L CB -0.515 41.428 42.059 -0.192 0.000 0.891 31 L HN -0.073 nan 8.230 nan 0.000 0.431 32 V N 0.003 119.952 119.914 0.059 0.000 2.343 32 V HA -0.267 3.854 4.120 0.002 0.000 0.247 32 V C 2.692 178.787 176.094 0.002 0.000 1.051 32 V CA 1.789 64.123 62.300 0.057 0.000 1.036 32 V CB -1.098 30.788 31.823 0.105 0.000 0.654 32 V HN 0.733 nan 8.190 nan 0.000 0.451 33 S N -1.000 114.659 115.700 -0.069 0.000 2.383 33 S HA -0.187 4.284 4.470 0.002 0.000 0.227 33 S C 1.981 176.554 174.600 -0.044 0.000 1.026 33 S CA 1.235 59.373 58.200 -0.105 0.000 0.981 33 S CB -0.656 62.420 63.200 -0.207 0.000 0.818 33 S HN 0.517 nan 8.310 nan 0.000 0.472 34 Y N 2.018 122.309 120.300 -0.015 0.000 2.200 34 Y HA 0.163 4.714 4.550 0.002 0.000 0.290 34 Y C 2.228 178.109 175.900 -0.032 0.000 1.137 34 Y CA 0.097 58.181 58.100 -0.026 0.000 1.163 34 Y CB -0.770 37.663 38.460 -0.045 0.000 0.988 34 Y HN 0.215 nan 8.280 nan 0.000 0.518 35 L N -1.607 119.690 121.223 0.123 0.000 2.217 35 L HA -0.052 4.289 4.340 0.002 0.000 0.211 35 L C 2.248 179.139 176.870 0.034 0.000 1.107 35 L CA 1.254 56.123 54.840 0.048 0.000 0.783 35 L CB -0.569 41.495 42.059 0.008 0.000 0.919 35 L HN 0.244 nan 8.230 nan 0.000 0.442 36 G N -0.864 107.957 108.800 0.036 0.000 3.159 36 G HA2 -0.004 3.957 3.960 0.002 0.000 0.232 36 G HA3 -0.004 3.957 3.960 0.002 0.000 0.232 36 G C 0.041 174.958 174.900 0.029 0.000 1.116 36 G CA -0.132 44.981 45.100 0.023 0.000 0.767 36 G HN 0.441 nan 8.290 nan 0.000 0.547 37 D N -0.234 120.194 120.400 0.047 0.000 2.377 37 D HA 0.279 4.921 4.640 0.002 0.000 0.245 37 D C -0.144 176.181 176.300 0.041 0.000 1.196 37 D CA -0.650 53.377 54.000 0.046 0.000 0.962 37 D CB 0.772 41.612 40.800 0.066 0.000 1.127 37 D HN 0.127 nan 8.370 nan 0.000 0.471 38 D N -1.414 119.007 120.400 0.035 0.000 3.057 38 D HA 0.178 4.819 4.640 0.002 0.000 0.246 38 D C -0.470 175.848 176.300 0.031 0.000 1.238 38 D CA -0.504 53.513 54.000 0.029 0.000 0.949 38 D CB -0.175 40.639 40.800 0.023 0.000 1.086 38 D HN 0.482 nan 8.370 nan 0.000 0.487 39 E N 0.131 120.352 120.200 0.035 0.000 2.352 39 E HA 0.496 4.847 4.350 0.002 0.000 0.280 39 E C -1.190 175.424 176.600 0.023 0.000 0.930 39 E CA -1.219 55.200 56.400 0.031 0.000 0.765 39 E CB 1.724 31.448 29.700 0.040 0.000 1.219 39 E HN 0.221 nan 8.360 nan 0.000 0.434 40 A N 4.197 127.025 122.820 0.014 0.000 2.548 40 A HA 0.295 4.616 4.320 0.002 0.000 0.247 40 A C -0.257 177.319 177.584 -0.014 0.000 1.067 40 A CA 0.472 52.512 52.037 0.004 0.000 0.757 40 A CB 0.113 19.117 19.000 0.006 0.000 0.996 40 A HN 0.543 nan 8.150 nan 0.000 0.504 41 R N 1.366 121.848 120.500 -0.030 0.000 2.698 41 R HA 0.562 4.903 4.340 0.002 0.000 0.275 41 R C -1.802 174.441 176.300 -0.094 0.000 1.001 41 R CA -0.855 55.199 56.100 -0.078 0.000 0.896 41 R CB 2.460 32.697 30.300 -0.104 0.000 1.218 41 R HN 0.414 nan 8.270 nan 0.000 0.462 42 V N 4.219 124.051 119.914 -0.136 0.000 2.350 42 V HA 0.439 4.560 4.120 0.002 0.000 0.285 42 V C -0.275 175.678 176.094 -0.236 0.000 1.014 42 V CA -0.545 61.669 62.300 -0.143 0.000 0.831 42 V CB 1.387 33.142 31.823 -0.113 0.000 1.000 42 V HN 0.548 nan 8.190 nan 0.000 0.433 43 I N 5.502 125.933 120.570 -0.231 0.000 2.339 43 I HA 0.491 4.662 4.170 0.002 0.000 0.290 43 I C -0.428 175.519 176.117 -0.283 0.000 0.994 43 I CA -0.750 60.376 61.300 -0.289 0.000 1.191 43 I CB 1.910 39.785 38.000 -0.209 0.000 1.343 43 I HN 0.250 nan 8.210 nan 0.000 0.458 44 V N 7.239 126.913 119.914 -0.401 0.000 2.435 44 V HA 0.425 4.546 4.120 0.002 0.000 0.290 44 V C 0.009 176.015 176.094 -0.147 0.000 1.030 44 V CA -0.624 61.465 62.300 -0.350 0.000 0.881 44 V CB 1.681 33.098 31.823 -0.677 0.000 0.983 44 V HN 0.469 nan 8.190 nan 0.000 0.445 45 L N 4.655 125.868 121.223 -0.016 0.000 2.287 45 L HA 0.478 4.819 4.340 0.002 0.000 0.287 45 L C 0.981 177.987 176.870 0.226 0.000 1.022 45 L CA -0.259 54.696 54.840 0.190 0.000 0.814 45 L CB 1.605 43.759 42.059 0.157 0.000 1.217 45 L HN 0.844 nan 8.230 nan 0.000 0.420 46 T N -1.284 113.447 114.554 0.296 0.000 3.044 46 T HA 0.232 4.583 4.350 0.002 0.000 0.260 46 T C 0.169 174.931 174.700 0.104 0.000 1.019 46 T CA -0.298 61.913 62.100 0.184 0.000 0.921 46 T CB 0.062 69.049 68.868 0.197 0.000 1.053 46 T HN 0.653 nan 8.240 nan 0.000 0.533 47 K N -0.518 119.936 120.400 0.090 0.000 2.533 47 K HA 0.580 4.901 4.320 0.002 0.000 0.284 47 K C -1.387 175.164 176.600 -0.083 0.000 1.025 47 K CA -0.941 55.304 56.287 -0.071 0.000 0.900 47 K CB 0.472 32.838 32.500 -0.224 0.000 1.519 47 K HN -0.218 nan 8.250 nan 0.000 0.432 48 T N 1.726 116.208 114.554 -0.118 0.000 2.727 48 T HA 0.281 4.632 4.350 0.002 0.000 0.295 48 T C -0.934 173.682 174.700 -0.139 0.000 0.915 48 T CA -0.140 61.940 62.100 -0.032 0.000 1.066 48 T CB -0.457 68.399 68.868 -0.020 0.000 0.891 48 T HN 0.273 nan 8.240 nan 0.000 0.516 49 F N 3.221 123.206 119.950 0.059 0.000 2.462 49 F HA 0.190 4.718 4.527 0.002 0.000 0.354 49 F C 1.006 176.863 175.800 0.095 0.000 1.192 49 F CA -1.060 56.965 58.000 0.042 0.000 1.173 49 F CB 0.205 39.295 39.000 0.151 0.000 1.402 49 F HN 0.410 nan 8.300 nan 0.000 0.595 50 D N 2.823 123.241 120.400 0.029 0.000 2.317 50 D HA 0.083 4.724 4.640 0.002 0.000 0.252 50 D C 0.042 176.326 176.300 -0.027 0.000 1.174 50 D CA 0.164 54.195 54.000 0.051 0.000 0.866 50 D CB 0.474 41.249 40.800 -0.042 0.000 1.127 50 D HN 0.298 nan 8.370 nan 0.000 0.467 51 F N 1.355 121.294 119.950 -0.017 0.000 2.706 51 F HA 0.072 4.600 4.527 0.002 0.000 0.313 51 F C 2.260 178.016 175.800 -0.073 0.000 1.096 51 F CA -0.275 57.712 58.000 -0.021 0.000 1.219 51 F CB 0.002 39.003 39.000 0.002 0.000 1.051 51 F HN 0.267 nan 8.300 nan 0.000 0.568 52 T N -0.196 114.366 114.554 0.013 0.000 2.594 52 T HA -0.287 4.064 4.350 0.002 0.000 0.266 52 T C 1.509 176.039 174.700 -0.284 0.000 1.070 52 T CA 2.258 64.202 62.100 -0.260 0.000 1.166 52 T CB -0.228 68.358 68.868 -0.469 0.000 0.862 52 T HN 0.281 nan 8.240 nan 0.000 0.436 53 D N 0.399 120.701 120.400 -0.163 0.000 2.350 53 D HA 0.061 4.702 4.640 0.002 0.000 0.213 53 D C 2.276 178.612 176.300 0.060 0.000 1.031 53 D CA 0.564 54.569 54.000 0.009 0.000 0.861 53 D CB 0.004 40.816 40.800 0.020 0.000 0.926 53 D HN 0.490 nan 8.370 nan 0.000 0.520 54 S N 0.803 116.533 115.700 0.049 0.000 2.407 54 S HA -0.215 4.256 4.470 0.002 0.000 0.235 54 S C 1.394 176.039 174.600 0.076 0.000 1.036 54 S CA 1.132 59.367 58.200 0.058 0.000 1.013 54 S CB -0.204 63.047 63.200 0.085 0.000 0.820 54 S HN 0.228 nan 8.310 nan 0.000 0.476 55 E N 0.753 121.014 120.200 0.102 0.000 2.651 55 E HA 0.479 4.830 4.350 0.002 0.000 0.208 55 E C 0.802 177.448 176.600 0.077 0.000 0.997 55 E CA 0.048 56.499 56.400 0.085 0.000 1.020 55 E CB 0.801 30.556 29.700 0.092 0.000 1.052 55 E HN 0.630 nan 8.360 nan 0.000 0.465 56 G N 0.752 109.610 108.800 0.097 0.000 2.584 56 G HA2 -0.243 3.718 3.960 0.002 0.000 0.229 56 G HA3 -0.243 3.718 3.960 0.002 0.000 0.229 56 G C -0.231 174.713 174.900 0.073 0.000 1.320 56 G CA -0.206 44.939 45.100 0.075 0.000 0.891 56 G HN 0.172 nan 8.290 nan 0.000 0.573 57 T N -0.685 113.832 114.554 -0.061 0.000 2.993 57 T HA 0.663 5.014 4.350 0.002 0.000 0.312 57 T C -0.516 173.993 174.700 -0.319 0.000 1.115 57 T CA 0.681 62.648 62.100 -0.223 0.000 1.027 57 T CB 1.667 70.365 68.868 -0.283 0.000 1.116 57 T HN 1.048 nan 8.240 nan 0.000 0.464 58 T N 3.549 117.755 114.554 -0.580 0.000 2.823 58 T HA 0.583 4.934 4.350 0.002 0.000 0.279 58 T C -0.492 173.869 174.700 -0.565 0.000 0.998 58 T CA -0.397 61.340 62.100 -0.606 0.000 0.994 58 T CB 1.398 69.791 68.868 -0.791 0.000 0.960 58 T HN 0.619 nan 8.240 nan 0.000 0.448 59 T N 2.815 117.185 114.554 -0.306 0.000 2.756 59 T HA 0.678 5.029 4.350 0.002 0.000 0.290 59 T C 0.466 175.093 174.700 -0.121 0.000 0.985 59 T CA -0.569 61.415 62.100 -0.192 0.000 0.955 59 T CB 1.226 70.016 68.868 -0.128 0.000 0.930 59 T HN 0.773 nan 8.240 nan 0.000 0.451 60 G N 1.132 109.893 108.800 -0.065 0.000 3.085 60 G HA2 0.718 4.679 3.960 0.002 0.000 0.264 60 G HA3 0.718 4.679 3.960 0.002 0.000 0.264 60 G C -1.118 173.786 174.900 0.006 0.000 1.206 60 G CA -0.513 44.583 45.100 -0.007 0.000 0.809 60 G HN 0.646 nan 8.290 nan 0.000 0.592 61 T N -1.296 113.273 114.554 0.024 0.000 2.921 61 T HA 0.679 5.030 4.350 0.002 0.000 0.297 61 T C -0.044 174.682 174.700 0.043 0.000 1.013 61 T CA 0.467 62.583 62.100 0.026 0.000 0.990 61 T CB 1.060 69.939 68.868 0.017 0.000 1.023 61 T HN 1.276 nan 8.240 nan 0.000 0.447 62 G N 1.419 110.253 108.800 0.058 0.000 3.022 62 G HA2 0.703 4.664 3.960 0.002 0.000 0.284 62 G HA3 0.703 4.664 3.960 0.002 0.000 0.284 62 G C -0.345 174.610 174.900 0.091 0.000 1.375 62 G CA -0.360 44.796 45.100 0.093 0.000 0.902 62 G HN 1.188 nan 8.290 nan 0.000 0.538 63 c N -2.480 116.189 118.600 0.116 0.000 2.771 63 c HA 0.919 5.490 4.570 0.002 0.000 0.333 63 c C 0.432 174.550 174.090 0.047 0.000 1.267 63 c CA -0.498 55.863 56.329 0.055 0.000 1.721 63 c CB 1.122 43.636 42.510 0.005 0.000 2.222 63 c HN 1.324 nan 8.230 nan 0.000 0.485 64 A N 1.342 124.151 122.820 -0.018 0.000 2.938 64 A HA 0.662 4.983 4.320 0.002 0.000 0.344 64 A C -2.006 175.467 177.584 -0.185 0.000 1.142 64 A CA -0.958 51.062 52.037 -0.028 0.000 0.841 64 A CB -0.294 18.730 19.000 0.040 0.000 1.083 64 A HN 0.755 nan 8.150 nan 0.000 0.479 65 P HA -0.029 nan 4.420 nan 0.000 0.233 65 P C 0.037 176.892 177.300 -0.742 0.000 1.167 65 P CA 0.841 63.478 63.100 -0.772 0.000 0.770 65 P CB 0.221 31.145 31.700 -1.293 0.000 0.837 66 W N 0.705 122.066 121.300 0.101 0.000 1.931 66 W HA 0.577 5.238 4.660 0.002 0.000 0.346 66 W C 0.434 176.993 176.519 0.065 0.000 0.775 66 W CA -0.256 57.132 57.345 0.073 0.000 2.738 66 W CB -0.383 29.128 29.460 0.087 0.000 1.908 66 W HN -0.059 nan 8.180 nan 0.000 0.665 67 G N 1.127 110.000 108.800 0.122 0.000 2.733 67 G HA2 -0.217 3.744 3.960 0.002 0.000 0.686 67 G HA3 -0.217 3.744 3.960 0.002 0.000 0.686 67 G C 0.359 175.325 174.900 0.110 0.000 1.373 67 G CA -0.064 45.099 45.100 0.105 0.000 0.838 67 G HN 0.231 nan 8.290 nan 0.000 0.588 68 T N -1.512 113.092 114.554 0.083 0.000 3.214 68 T HA 0.710 5.061 4.350 0.002 0.000 0.264 68 T C 1.047 175.801 174.700 0.089 0.000 1.012 68 T CA 1.251 63.402 62.100 0.084 0.000 0.901 68 T CB 0.459 69.362 68.868 0.059 0.000 1.070 68 T HN 2.096 nan 8.240 nan 0.000 0.561 69 A N 1.618 124.497 122.820 0.099 0.000 2.332 69 A HA 0.616 4.937 4.320 0.002 0.000 0.258 69 A C 1.831 179.488 177.584 0.122 0.000 1.087 69 A CA -0.012 52.082 52.037 0.096 0.000 0.802 69 A CB 0.407 19.460 19.000 0.088 0.000 1.042 69 A HN 0.512 nan 8.150 nan 0.000 0.489 70 S N 1.301 117.072 115.700 0.117 0.000 2.359 70 S HA -0.181 4.290 4.470 0.002 0.000 0.223 70 S C 1.660 176.402 174.600 0.238 0.000 1.039 70 S CA 1.476 59.772 58.200 0.161 0.000 1.042 70 S CB -0.823 62.455 63.200 0.131 0.000 0.915 70 S HN 1.600 nan 8.310 nan 0.000 0.439 71 A N 0.193 123.104 122.820 0.152 0.000 2.250 71 A HA 0.357 4.678 4.320 0.002 0.000 0.208 71 A C 0.742 178.437 177.584 0.184 0.000 1.254 71 A CA -0.110 51.996 52.037 0.115 0.000 0.858 71 A CB -1.257 17.759 19.000 0.027 0.000 0.820 71 A HN 0.603 nan 8.150 nan 0.000 0.484 72 c N -0.844 117.898 118.600 0.236 0.000 2.399 72 c HA 0.537 5.108 4.570 0.002 0.000 0.348 72 c C 0.376 174.627 174.090 0.268 0.000 1.183 72 c CA -0.787 55.685 56.329 0.238 0.000 2.023 72 c CB 1.251 43.892 42.510 0.219 0.000 2.361 72 c HN 0.641 nan 8.230 nan 0.000 0.521 73 Q N 0.831 120.807 119.800 0.293 0.000 2.222 73 Q HA 0.667 5.008 4.340 0.002 0.000 0.252 73 Q C -0.502 175.759 176.000 0.434 0.000 0.926 73 Q CA -0.328 55.638 55.803 0.272 0.000 0.899 73 Q CB 1.861 30.735 28.738 0.226 0.000 1.250 73 Q HN 0.731 nan 8.270 nan 0.000 0.441 74 V N -1.693 118.418 119.914 0.328 0.000 2.960 74 V HA 0.958 5.079 4.120 0.002 0.000 0.315 74 V C -0.773 175.589 176.094 0.447 0.000 1.087 74 V CA -1.023 61.506 62.300 0.382 0.000 0.982 74 V CB 1.593 33.582 31.823 0.276 0.000 1.039 74 V HN 0.813 nan 8.190 nan 0.000 0.437 75 A N 3.003 126.080 122.820 0.429 0.000 2.312 75 A HA 0.846 5.167 4.320 0.002 0.000 0.328 75 A C -0.340 177.426 177.584 0.303 0.000 1.158 75 A CA -0.814 51.478 52.037 0.425 0.000 0.821 75 A CB 0.643 20.024 19.000 0.635 0.000 1.170 75 A HN 0.888 nan 8.150 nan 0.000 0.490 76 I N 1.121 121.822 120.570 0.218 0.000 2.395 76 I HA 0.085 4.256 4.170 0.002 0.000 0.289 76 I C -0.079 176.078 176.117 0.067 0.000 1.023 76 I CA -0.137 61.180 61.300 0.028 0.000 1.350 76 I CB 1.379 39.237 38.000 -0.237 0.000 1.409 76 I HN 0.750 nan 8.210 nan 0.000 0.507 77 D N 6.488 126.923 120.400 0.058 0.000 2.671 77 D HA 0.014 4.655 4.640 0.002 0.000 0.228 77 D C -0.175 176.099 176.300 -0.044 0.000 1.102 77 D CA 0.037 54.078 54.000 0.070 0.000 1.044 77 D CB 0.121 40.966 40.800 0.075 0.000 1.113 77 D HN 0.365 nan 8.370 nan 0.000 0.480 78 Q N 1.520 121.187 119.800 -0.222 0.000 2.288 78 Q HA 0.126 4.467 4.340 0.002 0.000 0.254 78 Q C 0.008 175.864 176.000 -0.239 0.000 0.932 78 Q CA -0.342 55.274 55.803 -0.311 0.000 0.902 78 Q CB 1.081 29.471 28.738 -0.579 0.000 1.203 78 Q HN 0.355 nan 8.270 nan 0.000 0.415 79 D N 2.225 122.543 120.400 -0.136 0.000 2.837 79 D HA -0.204 4.437 4.640 0.002 0.000 0.230 79 D C -0.486 175.820 176.300 0.010 0.000 1.152 79 D CA 1.186 55.149 54.000 -0.062 0.000 0.736 79 D CB -0.785 39.971 40.800 -0.074 0.000 1.084 79 D HN 0.881 nan 8.370 nan 0.000 0.429 80 D N -2.076 118.333 120.400 0.014 0.000 2.751 80 D HA -0.242 4.399 4.640 0.002 0.000 0.233 80 D C 0.870 177.224 176.300 0.090 0.000 1.149 80 D CA 1.281 55.301 54.000 0.035 0.000 0.682 80 D CB -1.067 39.734 40.800 0.003 0.000 1.068 80 D HN 0.640 nan 8.370 nan 0.000 0.429 81 W N 0.436 121.702 121.300 -0.055 0.000 2.298 81 W HA -0.368 4.293 4.660 0.001 0.000 0.328 81 W C 2.341 178.917 176.519 0.095 0.000 1.259 81 W CA 2.203 59.569 57.345 0.034 0.000 1.251 81 W CB -0.993 28.437 29.460 -0.050 0.000 1.161 81 W HN 0.382 nan 8.180 nan 0.000 0.466 82 c N -0.166 118.484 118.600 0.083 0.000 2.458 82 c HA -0.318 4.253 4.570 0.002 0.000 0.284 82 c C 2.600 176.586 174.090 -0.174 0.000 1.191 82 c CA 1.742 57.998 56.329 -0.122 0.000 1.781 82 c CB -1.691 40.830 42.510 0.018 0.000 1.996 82 c HN 0.537 nan 8.230 nan 0.000 0.431 83 E N 0.692 120.840 120.200 -0.087 0.000 2.187 83 E HA -0.278 4.073 4.350 0.002 0.000 0.199 83 E C 1.665 178.196 176.600 -0.115 0.000 1.004 83 E CA 1.819 58.166 56.400 -0.089 0.000 0.813 83 E CB -0.202 29.466 29.700 -0.054 0.000 0.736 83 E HN 0.671 nan 8.360 nan 0.000 0.468 84 N N -0.924 117.702 118.700 -0.124 0.000 2.220 84 N HA -0.136 4.605 4.740 0.002 0.000 0.193 84 N C 1.366 176.744 175.510 -0.219 0.000 1.052 84 N CA 1.154 54.108 53.050 -0.160 0.000 0.898 84 N CB -0.592 37.817 38.487 -0.130 0.000 1.080 84 N HN 0.048 nan 8.380 nan 0.000 0.467 85 Y N 0.288 120.428 120.300 -0.268 0.000 2.651 85 Y HA 0.103 4.654 4.550 0.002 0.000 0.296 85 Y C 0.177 175.856 175.900 -0.368 0.000 1.150 85 Y CA 0.998 58.922 58.100 -0.295 0.000 1.348 85 Y CB 0.091 38.354 38.460 -0.329 0.000 0.983 85 Y HN 0.385 nan 8.280 nan 0.000 0.555 86 E N -0.515 119.513 120.200 -0.286 0.000 2.675 86 E HA 0.134 4.485 4.350 0.002 0.000 0.388 86 E C -2.821 173.636 176.600 -0.239 0.000 1.064 86 E CA -1.451 54.785 56.400 -0.274 0.000 0.749 86 E CB 0.533 29.979 29.700 -0.424 0.000 1.534 86 E HN -0.134 nan 8.360 nan 0.000 0.388 87 P HA -0.134 nan 4.420 nan 0.000 0.197 87 P C -0.102 177.125 177.300 -0.122 0.000 1.121 87 P CA 0.714 63.739 63.100 -0.125 0.000 1.318 87 P CB -0.355 31.288 31.700 -0.094 0.000 1.634 88 D N 1.456 121.771 120.400 -0.143 0.000 2.278 88 D HA -0.071 4.570 4.640 0.002 0.000 0.234 88 D C 0.593 176.836 176.300 -0.096 0.000 1.344 88 D CA 0.067 53.984 54.000 -0.139 0.000 0.892 88 D CB 0.836 41.559 40.800 -0.128 0.000 1.204 88 D HN 0.219 nan 8.370 nan 0.000 0.489 89 A N -0.125 122.640 122.820 -0.091 0.000 2.336 89 A HA 0.396 4.717 4.320 0.002 0.000 0.212 89 A C -2.098 175.459 177.584 -0.044 0.000 2.317 89 A CA -0.357 51.643 52.037 -0.062 0.000 1.564 89 A CB -1.051 17.913 19.000 -0.059 0.000 1.096 89 A HN 0.540 nan 8.150 nan 0.000 0.441 90 P HA 0.326 nan 4.420 nan 0.000 0.271 90 P C -0.769 176.528 177.300 -0.006 0.000 1.220 90 P CA 0.405 63.496 63.100 -0.014 0.000 0.768 90 P CB 1.062 32.761 31.700 -0.002 0.000 0.848 91 S N 1.692 117.395 115.700 0.004 0.000 2.437 91 S HA 0.504 4.975 4.470 0.002 0.000 0.305 91 S C -0.106 174.511 174.600 0.029 0.000 1.109 91 S CA -0.516 57.693 58.200 0.016 0.000 1.099 91 S CB 0.592 63.798 63.200 0.009 0.000 1.004 91 S HN 0.121 nan 8.310 nan 0.000 0.475 92 V N 2.128 122.071 119.914 0.047 0.000 3.046 92 V HA 0.531 4.652 4.120 0.002 0.000 0.316 92 V C 0.056 176.183 176.094 0.055 0.000 1.104 92 V CA -0.984 61.350 62.300 0.057 0.000 1.006 92 V CB 2.211 34.084 31.823 0.084 0.000 1.058 92 V HN 0.768 nan 8.190 nan 0.000 0.440 93 S N 1.760 117.490 115.700 0.049 0.000 2.499 93 S HA 0.538 5.009 4.470 0.002 0.000 0.275 93 S C -0.257 174.369 174.600 0.044 0.000 1.257 93 S CA -0.472 57.747 58.200 0.032 0.000 1.050 93 S CB 1.041 64.253 63.200 0.020 0.000 0.937 93 S HN 0.818 nan 8.310 nan 0.000 0.490 94 V N 1.334 121.243 119.914 -0.008 0.000 2.628 94 V HA 0.721 4.842 4.120 0.002 0.000 0.306 94 V C -0.507 175.484 176.094 -0.172 0.000 1.045 94 V CA -0.815 61.412 62.300 -0.123 0.000 0.905 94 V CB 1.785 33.439 31.823 -0.281 0.000 0.997 94 V HN 0.869 nan 8.190 nan 0.000 0.436 95 E N 3.282 123.345 120.200 -0.228 0.000 2.255 95 E HA 0.561 4.912 4.350 0.002 0.000 0.256 95 E C -1.849 174.639 176.600 -0.187 0.000 0.887 95 E CA -0.658 55.622 56.400 -0.201 0.000 0.782 95 E CB 1.674 31.301 29.700 -0.121 0.000 1.214 95 E HN 0.897 nan 8.360 nan 0.000 0.417 96 Y N 1.508 121.595 120.300 -0.355 0.000 2.570 96 Y HA 0.547 5.099 4.550 0.002 0.000 0.345 96 Y C -1.339 174.429 175.900 -0.220 0.000 1.014 96 Y CA -1.436 56.515 58.100 -0.248 0.000 1.063 96 Y CB 0.529 38.860 38.460 -0.215 0.000 1.272 96 Y HN 0.230 nan 8.280 nan 0.000 0.477 97 Y N 1.770 122.190 120.300 0.200 0.000 2.359 97 Y HA 0.204 4.755 4.550 0.002 0.000 0.330 97 Y C 0.822 176.823 175.900 0.169 0.000 1.143 97 Y CA 0.023 58.188 58.100 0.108 0.000 1.318 97 Y CB 0.798 39.326 38.460 0.114 0.000 1.234 97 Y HN 0.728 nan 8.280 nan 0.000 0.522 98 N N 1.543 120.372 118.700 0.216 0.000 2.459 98 N HA -0.073 4.668 4.740 0.002 0.000 0.181 98 N C 1.655 177.270 175.510 0.175 0.000 1.046 98 N CA 0.698 53.856 53.050 0.181 0.000 0.904 98 N CB 0.122 38.652 38.487 0.072 0.000 0.964 98 N HN 0.763 nan 8.380 nan 0.000 0.444 99 A N 0.710 123.639 122.820 0.182 0.000 1.897 99 A HA 0.052 4.373 4.320 0.002 0.000 0.215 99 A C 2.358 179.993 177.584 0.086 0.000 1.181 99 A CA 1.459 53.574 52.037 0.130 0.000 0.620 99 A CB -1.099 17.992 19.000 0.152 0.000 0.821 99 A HN 0.343 nan 8.150 nan 0.000 0.443 100 G N -0.965 107.906 108.800 0.118 0.000 2.470 100 G HA2 -0.118 3.843 3.960 0.002 0.000 0.220 100 G HA3 -0.118 3.843 3.960 0.002 0.000 0.220 100 G C 1.422 176.349 174.900 0.045 0.000 1.121 100 G CA 1.552 46.692 45.100 0.065 0.000 0.766 100 G HN 0.424 nan 8.290 nan 0.000 0.553 101 T N -0.268 114.336 114.554 0.083 0.000 2.737 101 T HA -0.058 4.293 4.350 0.002 0.000 0.269 101 T C 0.386 175.101 174.700 0.024 0.000 1.040 101 T CA 0.958 63.094 62.100 0.061 0.000 1.142 101 T CB -0.010 68.920 68.868 0.103 0.000 0.861 101 T HN 0.144 nan 8.240 nan 0.000 0.456 102 L N -0.040 121.188 121.223 0.009 0.000 2.445 102 L HA 0.681 5.022 4.340 0.002 0.000 0.262 102 L C 0.026 176.865 176.870 -0.052 0.000 0.974 102 L CA -0.648 54.183 54.840 -0.015 0.000 0.822 102 L CB 1.545 43.602 42.059 -0.004 0.000 1.339 102 L HN 0.096 nan 8.230 nan 0.000 0.409 103 G N 3.567 112.324 108.800 -0.072 0.000 2.562 103 G HA2 0.459 4.420 3.960 0.002 0.000 0.275 103 G HA3 0.459 4.420 3.960 0.002 0.000 0.275 103 G C -0.204 174.626 174.900 -0.117 0.000 1.196 103 G CA -0.732 44.297 45.100 -0.118 0.000 0.908 103 G HN 0.674 nan 8.290 nan 0.000 0.524 104 I N 0.590 121.058 120.570 -0.170 0.000 2.618 104 I HA 0.037 4.208 4.170 0.002 0.000 0.284 104 I C 0.881 176.949 176.117 -0.082 0.000 1.146 104 I CA 0.087 61.304 61.300 -0.138 0.000 1.425 104 I CB 0.621 38.505 38.000 -0.193 0.000 1.383 104 I HN 0.223 nan 8.210 nan 0.000 0.562 105 T N 6.182 120.708 114.554 -0.047 0.000 2.870 105 T HA 0.242 4.593 4.350 0.002 0.000 0.300 105 T C -0.042 174.644 174.700 -0.023 0.000 0.989 105 T CA -0.277 61.806 62.100 -0.028 0.000 1.139 105 T CB 0.711 69.571 68.868 -0.013 0.000 0.920 105 T HN 0.257 nan 8.240 nan 0.000 0.537 106 V N 4.605 124.509 119.914 -0.018 0.000 2.444 106 V HA 0.463 4.584 4.120 0.002 0.000 0.294 106 V C 0.715 176.811 176.094 0.003 0.000 1.022 106 V CA -0.923 61.372 62.300 -0.009 0.000 0.850 106 V CB 1.742 33.556 31.823 -0.015 0.000 0.992 106 V HN 1.124 nan 8.190 nan 0.000 0.426 107 T N 1.488 116.048 114.554 0.010 0.000 2.880 107 T HA 0.503 4.854 4.350 0.002 0.000 0.279 107 T C 0.431 175.143 174.700 0.019 0.000 0.990 107 T CA -0.654 61.455 62.100 0.015 0.000 0.938 107 T CB 1.138 70.017 68.868 0.018 0.000 1.206 107 T HN 0.475 nan 8.240 nan 0.000 0.573 108 S N 0.707 116.420 115.700 0.022 0.000 2.584 108 S HA 0.205 4.676 4.470 0.002 0.000 0.270 108 S C 0.301 174.916 174.600 0.025 0.000 1.346 108 S CA -0.318 57.897 58.200 0.025 0.000 1.018 108 S CB -0.567 62.648 63.200 0.025 0.000 0.899 108 S HN 0.869 nan 8.310 nan 0.000 0.542 109 N N 0.368 119.086 118.700 0.029 0.000 2.714 109 N HA -0.151 4.590 4.740 0.002 0.000 0.253 109 N C -1.207 174.313 175.510 0.018 0.000 1.024 109 N CA 0.562 53.629 53.050 0.027 0.000 0.726 109 N CB -0.864 37.637 38.487 0.023 0.000 0.908 109 N HN 0.331 nan 8.380 nan 0.000 0.542 110 K N 0.348 120.759 120.400 0.018 0.000 2.316 110 K HA 0.555 4.876 4.320 0.002 0.000 0.251 110 K C -0.576 176.024 176.600 -0.000 0.000 0.934 110 K CA -0.660 55.627 56.287 -0.001 0.000 0.802 110 K CB 2.162 34.659 32.500 -0.004 0.000 1.171 110 K HN -0.009 nan 8.250 nan 0.000 0.426 111 S N 2.106 117.791 115.700 -0.024 0.000 2.669 111 S HA 0.319 4.790 4.470 0.002 0.000 0.315 111 S C -0.938 173.620 174.600 -0.070 0.000 1.106 111 S CA -0.674 57.508 58.200 -0.030 0.000 1.107 111 S CB 0.467 63.653 63.200 -0.023 0.000 0.990 111 S HN 0.406 nan 8.310 nan 0.000 0.471 112 L N 6.921 128.100 121.223 -0.074 0.000 2.276 112 L HA 0.693 5.034 4.340 0.002 0.000 0.286 112 L C -0.646 176.164 176.870 -0.100 0.000 1.024 112 L CA -0.326 54.457 54.840 -0.095 0.000 0.826 112 L CB 0.215 42.223 42.059 -0.085 0.000 1.211 112 L HN 0.670 nan 8.230 nan 0.000 0.422 113 I N 1.160 121.665 120.570 -0.109 0.000 2.892 113 I HA 0.982 5.153 4.170 0.002 0.000 0.306 113 I C -0.048 176.025 176.117 -0.073 0.000 1.078 113 I CA -0.848 60.395 61.300 -0.096 0.000 1.032 113 I CB 2.221 40.163 38.000 -0.097 0.000 1.229 113 I HN 0.612 nan 8.210 nan 0.000 0.435 114 G N 1.711 110.483 108.800 -0.047 0.000 2.453 114 G HA2 0.456 4.417 3.960 0.002 0.000 0.323 114 G HA3 0.456 4.417 3.960 0.002 0.000 0.323 114 G C -1.658 173.239 174.900 -0.006 0.000 1.198 114 G CA -0.542 44.554 45.100 -0.007 0.000 0.959 114 G HN 0.815 nan 8.290 nan 0.000 0.482 115 E N 0.856 121.071 120.200 0.025 0.000 2.146 115 E HA 0.483 4.835 4.350 0.002 0.000 0.282 115 E C 1.132 177.743 176.600 0.019 0.000 0.989 115 E CA 0.411 56.826 56.400 0.026 0.000 0.799 115 E CB 0.748 30.486 29.700 0.065 0.000 1.088 115 E HN 1.023 nan 8.360 nan 0.000 0.397 116 G N 3.596 112.396 108.800 -0.001 0.000 2.611 116 G HA2 -0.317 3.644 3.960 0.002 0.000 0.301 116 G HA3 -0.317 3.644 3.960 0.002 0.000 0.301 116 G C 0.282 175.183 174.900 0.001 0.000 1.233 116 G CA 0.273 45.370 45.100 -0.005 0.000 0.993 116 G HN 0.568 nan 8.290 nan 0.000 0.553 117 S N 0.582 116.287 115.700 0.008 0.000 2.526 117 S HA 0.518 4.989 4.470 0.002 0.000 0.245 117 S C 1.317 175.930 174.600 0.023 0.000 1.103 117 S CA 0.636 58.845 58.200 0.016 0.000 1.095 117 S CB 0.768 63.975 63.200 0.012 0.000 0.826 117 S HN 0.641 nan 8.310 nan 0.000 0.468 118 S N 0.967 116.684 115.700 0.030 0.000 2.499 118 S HA 0.197 4.668 4.470 0.002 0.000 0.225 118 S C 1.334 175.971 174.600 0.063 0.000 1.050 118 S CA -0.227 57.995 58.200 0.038 0.000 0.928 118 S CB 0.114 63.338 63.200 0.040 0.000 0.803 118 S HN 0.598 nan 8.310 nan 0.000 0.506 119 G N 1.416 110.260 108.800 0.074 0.000 2.361 119 G HA2 0.560 4.521 3.960 0.002 0.000 0.260 119 G HA3 0.560 4.521 3.960 0.002 0.000 0.260 119 G C -0.449 174.512 174.900 0.102 0.000 1.261 119 G CA 0.355 45.521 45.100 0.110 0.000 0.897 119 G HN 0.550 nan 8.290 nan 0.000 0.499 120 A N 2.018 124.935 122.820 0.162 0.000 2.601 120 A HA 0.740 5.061 4.320 0.002 0.000 0.291 120 A C -1.162 176.546 177.584 0.206 0.000 1.075 120 A CA -0.652 51.461 52.037 0.127 0.000 0.671 120 A CB 1.058 20.107 19.000 0.082 0.000 1.277 120 A HN 0.730 nan 8.150 nan 0.000 0.417 121 I N 0.925 121.575 120.570 0.134 0.000 2.499 121 I HA 0.443 4.614 4.170 0.002 0.000 0.288 121 I C -0.390 175.786 176.117 0.098 0.000 1.048 121 I CA -0.428 60.977 61.300 0.175 0.000 1.062 121 I CB 2.203 40.228 38.000 0.043 0.000 1.238 121 I HN 0.704 nan 8.210 nan 0.000 0.426 122 K N 4.096 124.597 120.400 0.168 0.000 2.270 122 K HA 0.629 4.950 4.320 0.002 0.000 0.255 122 K C 0.738 177.396 176.600 0.096 0.000 0.936 122 K CA 0.081 56.417 56.287 0.083 0.000 0.809 122 K CB 1.819 34.355 32.500 0.060 0.000 1.131 122 K HN 0.801 nan 8.250 nan 0.000 0.427 123 G N 2.523 111.331 108.800 0.014 0.000 2.184 123 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 123 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 123 G C -0.163 174.731 174.900 -0.011 0.000 0.975 123 G CA 0.896 46.001 45.100 0.007 0.000 0.642 123 G HN 0.593 nan 8.290 nan 0.000 0.536 124 K N -0.633 119.703 120.400 -0.106 0.000 2.562 124 K HA 0.567 4.888 4.320 0.002 0.000 0.267 124 K C 0.552 176.988 176.600 -0.274 0.000 0.938 124 K CA -0.178 55.971 56.287 -0.229 0.000 0.840 124 K CB 0.965 33.187 32.500 -0.462 0.000 1.390 124 K HN 0.433 nan 8.250 nan 0.000 0.428 125 G N 2.143 110.806 108.800 -0.230 0.000 2.736 125 G HA2 0.639 4.600 3.960 0.002 0.000 0.229 125 G HA3 0.639 4.600 3.960 0.002 0.000 0.229 125 G C -0.971 173.797 174.900 -0.221 0.000 1.380 125 G CA -0.776 44.194 45.100 -0.216 0.000 1.040 125 G HN 0.403 nan 8.290 nan 0.000 0.568 126 L N -0.791 120.327 121.223 -0.176 0.000 2.341 126 L HA 0.665 5.006 4.340 0.002 0.000 0.267 126 L C -0.233 176.576 176.870 -0.101 0.000 1.009 126 L CA -0.770 53.986 54.840 -0.141 0.000 0.819 126 L CB 2.507 44.491 42.059 -0.125 0.000 1.323 126 L HN 0.352 nan 8.230 nan 0.000 0.425 127 R N 2.335 122.791 120.500 -0.074 0.000 2.500 127 R HA 0.509 4.850 4.340 0.002 0.000 0.299 127 R C -1.184 175.101 176.300 -0.026 0.000 1.038 127 R CA -0.432 55.641 56.100 -0.046 0.000 0.903 127 R CB 1.750 32.025 30.300 -0.042 0.000 1.177 127 R HN 0.525 nan 8.270 nan 0.000 0.455 128 I N 5.366 125.930 120.570 -0.010 0.000 2.294 128 I HA 0.091 4.262 4.170 0.002 0.000 0.295 128 I C 1.008 177.129 176.117 0.007 0.000 1.098 128 I CA -0.656 60.646 61.300 0.004 0.000 1.277 128 I CB 0.624 38.637 38.000 0.022 0.000 1.434 128 I HN 0.309 nan 8.210 nan 0.000 0.498 129 V N 2.628 122.544 119.914 0.004 0.000 3.287 129 V HA 0.165 4.286 4.120 0.002 0.000 0.306 129 V C 0.870 176.971 176.094 0.011 0.000 1.103 129 V CA -0.625 61.678 62.300 0.005 0.000 1.159 129 V CB 0.566 32.391 31.823 0.003 0.000 1.036 129 V HN 0.685 nan 8.190 nan 0.000 0.487 130 S N 2.313 118.019 115.700 0.010 0.000 2.563 130 S HA 0.420 4.891 4.470 0.002 0.000 0.294 130 S C 1.383 175.991 174.600 0.013 0.000 1.279 130 S CA 0.597 58.804 58.200 0.012 0.000 1.069 130 S CB 0.138 63.344 63.200 0.010 0.000 0.828 130 S HN 2.159 nan 8.310 nan 0.000 0.497 131 G N 1.809 110.619 108.800 0.016 0.000 2.268 131 G HA2 -0.205 3.756 3.960 0.002 0.000 0.240 131 G HA3 -0.205 3.756 3.960 0.002 0.000 0.240 131 G C 0.275 175.187 174.900 0.020 0.000 1.010 131 G CA -0.039 45.070 45.100 0.017 0.000 0.618 131 G HN 1.273 nan 8.290 nan 0.000 0.516 132 A N 0.697 123.529 122.820 0.021 0.000 2.445 132 A HA 0.598 4.919 4.320 0.002 0.000 0.242 132 A C 0.495 178.098 177.584 0.031 0.000 1.075 132 A CA 1.289 53.341 52.037 0.024 0.000 0.777 132 A CB 0.132 19.145 19.000 0.022 0.000 1.013 132 A HN 1.523 nan 8.150 nan 0.000 0.493 133 E N 0.882 121.102 120.200 0.034 0.000 2.430 133 E HA 0.468 4.819 4.350 0.002 0.000 0.279 133 E C -0.639 175.990 176.600 0.048 0.000 1.003 133 E CA -1.071 55.354 56.400 0.042 0.000 0.801 133 E CB 0.674 30.396 29.700 0.037 0.000 1.313 133 E HN 0.511 nan 8.360 nan 0.000 0.459 134 N N 0.202 118.939 118.700 0.060 0.000 2.610 134 N HA -0.141 4.600 4.740 0.002 0.000 0.271 134 N C -1.780 173.774 175.510 0.074 0.000 1.146 134 N CA 0.726 53.818 53.050 0.069 0.000 0.711 134 N CB -1.060 37.459 38.487 0.053 0.000 0.883 134 N HN 0.611 nan 8.380 nan 0.000 0.548 135 I N 2.499 123.125 120.570 0.094 0.000 2.533 135 I HA 0.455 4.626 4.170 0.002 0.000 0.290 135 I C 0.118 176.310 176.117 0.125 0.000 1.056 135 I CA -0.739 60.612 61.300 0.085 0.000 1.057 135 I CB 1.613 39.651 38.000 0.063 0.000 1.240 135 I HN 0.118 nan 8.210 nan 0.000 0.423 136 I N 6.968 127.595 120.570 0.095 0.000 2.389 136 I HA 0.459 4.630 4.170 0.002 0.000 0.288 136 I C -0.673 175.421 176.117 -0.037 0.000 0.999 136 I CA -0.464 60.885 61.300 0.082 0.000 1.129 136 I CB 1.796 39.874 38.000 0.130 0.000 1.288 136 I HN 0.361 nan 8.210 nan 0.000 0.444 137 I N 6.494 127.000 120.570 -0.106 0.000 2.411 137 I HA 0.365 4.536 4.170 0.002 0.000 0.284 137 I C -0.503 175.486 176.117 -0.213 0.000 1.012 137 I CA -0.327 60.901 61.300 -0.119 0.000 1.119 137 I CB 1.579 39.538 38.000 -0.068 0.000 1.261 137 I HN 0.573 nan 8.210 nan 0.000 0.448 138 Q N 5.571 125.255 119.800 -0.194 0.000 2.331 138 Q HA 0.323 4.664 4.340 0.002 0.000 0.272 138 Q C -0.331 175.601 176.000 -0.113 0.000 1.062 138 Q CA -0.667 55.006 55.803 -0.216 0.000 0.806 138 Q CB 1.633 30.188 28.738 -0.305 0.000 1.312 138 Q HN 0.572 nan 8.270 nan 0.000 0.431 139 N N 2.057 120.723 118.700 -0.055 0.000 2.708 139 N HA -0.195 4.546 4.740 0.002 0.000 0.255 139 N C -1.523 173.981 175.510 -0.010 0.000 1.046 139 N CA 1.558 54.597 53.050 -0.019 0.000 0.715 139 N CB -1.270 37.175 38.487 -0.071 0.000 0.895 139 N HN 0.595 nan 8.380 nan 0.000 0.545 140 I N -3.665 116.905 120.570 0.000 0.000 3.095 140 I HA 0.914 5.085 4.170 0.002 0.000 0.310 140 I C -0.543 175.581 176.117 0.012 0.000 1.196 140 I CA -1.262 60.041 61.300 0.006 0.000 0.985 140 I CB 2.260 40.253 38.000 -0.011 0.000 1.250 140 I HN 0.101 nan 8.210 nan 0.000 0.446 141 A N 2.952 125.780 122.820 0.013 0.000 2.342 141 A HA 0.797 5.118 4.320 0.002 0.000 0.323 141 A C -0.991 176.572 177.584 -0.034 0.000 1.125 141 A CA -0.637 51.398 52.037 -0.004 0.000 0.785 141 A CB 1.664 20.672 19.000 0.014 0.000 1.221 141 A HN 0.565 nan 8.150 nan 0.000 0.463 142 V N 3.219 123.079 119.914 -0.089 0.000 2.325 142 V HA 0.598 4.719 4.120 0.002 0.000 0.280 142 V C 0.381 176.376 176.094 -0.165 0.000 1.016 142 V CA 0.228 62.451 62.300 -0.128 0.000 0.818 142 V CB 0.805 32.516 31.823 -0.187 0.000 1.019 142 V HN 1.197 nan 8.190 nan 0.000 0.434 143 T N -0.096 114.388 114.554 -0.117 0.000 2.742 143 T HA 0.465 4.816 4.350 0.002 0.000 0.282 143 T C -0.451 174.193 174.700 -0.092 0.000 1.025 143 T CA -0.634 61.389 62.100 -0.129 0.000 1.020 143 T CB 1.710 70.525 68.868 -0.089 0.000 1.317 143 T HN 0.541 nan 8.240 nan 0.000 0.538 144 D N 0.602 120.957 120.400 -0.075 0.000 2.980 144 D HA -0.134 4.507 4.640 0.002 0.000 0.218 144 D C -0.723 175.569 176.300 -0.014 0.000 1.225 144 D CA 0.628 54.611 54.000 -0.028 0.000 0.804 144 D CB -1.032 39.762 40.800 -0.010 0.000 0.906 144 D HN 0.589 nan 8.370 nan 0.000 0.396 145 I N 1.556 122.114 120.570 -0.019 0.000 2.555 145 I HA 0.055 4.226 4.170 0.002 0.000 0.275 145 I C 0.286 176.442 176.117 0.064 0.000 1.082 145 I CA -0.651 60.655 61.300 0.010 0.000 1.167 145 I CB 0.824 38.796 38.000 -0.047 0.000 1.312 145 I HN 0.025 nan 8.210 nan 0.000 0.493 146 N N 4.600 123.389 118.700 0.149 0.000 2.667 146 N HA -0.165 4.576 4.740 0.002 0.000 0.263 146 N C -1.897 173.670 175.510 0.095 0.000 1.038 146 N CA 0.159 53.330 53.050 0.201 0.000 0.749 146 N CB -0.582 38.065 38.487 0.267 0.000 0.892 146 N HN 0.384 nan 8.380 nan 0.000 0.546 147 P HA -0.209 nan 4.420 nan 0.000 0.218 147 P C 1.419 178.750 177.300 0.050 0.000 1.154 147 P CA 1.501 64.673 63.100 0.120 0.000 0.872 147 P CB 0.227 32.069 31.700 0.235 0.000 0.790 148 K N -2.177 118.021 120.400 -0.336 0.000 2.459 148 K HA -0.025 4.296 4.320 0.002 0.000 0.193 148 K C -0.327 175.875 176.600 -0.663 0.000 1.030 148 K CA 0.275 56.116 56.287 -0.744 0.000 1.026 148 K CB 0.115 31.654 32.500 -1.600 0.000 0.809 148 K HN 0.130 nan 8.250 nan 0.000 0.504 149 Y N -0.104 120.163 120.300 -0.056 0.000 2.328 149 Y HA 0.252 4.803 4.550 0.002 0.000 0.336 149 Y C -0.146 175.667 175.900 -0.144 0.000 0.960 149 Y CA -1.280 56.780 58.100 -0.067 0.000 1.134 149 Y CB 1.435 39.838 38.460 -0.095 0.000 1.166 149 Y HN -0.365 nan 8.280 nan 0.000 0.464 150 V N 3.468 123.352 119.914 -0.049 0.000 2.715 150 V HA -0.101 4.020 4.120 0.002 0.000 0.299 150 V C -0.060 175.845 176.094 -0.314 0.000 1.054 150 V CA 0.046 62.067 62.300 -0.465 0.000 1.077 150 V CB 0.006 31.416 31.823 -0.689 0.000 0.972 150 V HN 1.090 nan 8.190 nan 0.000 0.484 151 W N 1.599 122.639 121.300 -0.432 0.000 1.828 151 W HA -0.222 4.439 4.660 0.002 0.000 0.253 151 W C 1.719 178.058 176.519 -0.299 0.000 1.019 151 W CA 0.279 57.398 57.345 -0.376 0.000 0.447 151 W CB -1.874 27.342 29.460 -0.407 0.000 2.033 151 W HN 0.767 nan 8.180 nan 0.000 1.268 152 G N 0.480 109.234 108.800 -0.077 0.000 2.534 152 G HA2 0.388 4.349 3.960 0.002 0.000 0.217 152 G HA3 0.388 4.349 3.960 0.002 0.000 0.217 152 G C 0.724 175.614 174.900 -0.017 0.000 1.128 152 G CA 0.854 45.917 45.100 -0.061 0.000 0.784 152 G HN 0.929 nan 8.290 nan 0.000 0.542 153 G N -0.706 108.066 108.800 -0.047 0.000 2.368 153 G HA2 0.365 4.326 3.960 0.002 0.000 0.301 153 G HA3 0.365 4.326 3.960 0.002 0.000 0.301 153 G C -2.393 172.463 174.900 -0.074 0.000 1.640 153 G CA -0.833 44.242 45.100 -0.041 0.000 0.941 153 G HN -0.027 nan 8.290 nan 0.000 0.695 154 D N 0.676 121.032 120.400 -0.073 0.000 2.278 154 D HA 0.636 5.277 4.640 0.002 0.000 0.245 154 D C 1.184 177.409 176.300 -0.125 0.000 1.052 154 D CA 0.328 54.279 54.000 -0.082 0.000 0.834 154 D CB 1.970 42.733 40.800 -0.062 0.000 1.194 154 D HN 0.574 nan 8.370 nan 0.000 0.481 155 A N 3.064 125.776 122.820 -0.180 0.000 1.832 155 A HA 0.024 4.345 4.320 0.002 0.000 0.214 155 A C 0.889 178.316 177.584 -0.262 0.000 1.200 155 A CA 0.949 52.829 52.037 -0.261 0.000 0.610 155 A CB -0.073 18.691 19.000 -0.395 0.000 0.842 155 A HN 0.624 nan 8.150 nan 0.000 0.444 156 I N 0.149 120.534 120.570 -0.308 0.000 2.439 156 I HA 0.309 4.480 4.170 0.002 0.000 0.285 156 I C -1.172 174.875 176.117 -0.117 0.000 1.021 156 I CA -0.240 60.908 61.300 -0.254 0.000 1.091 156 I CB 2.320 40.073 38.000 -0.412 0.000 1.242 156 I HN -0.009 nan 8.210 nan 0.000 0.439 157 T N 6.947 121.463 114.554 -0.063 0.000 2.824 157 T HA 0.658 5.009 4.350 0.002 0.000 0.282 157 T C -0.598 174.105 174.700 0.005 0.000 0.993 157 T CA -0.491 61.597 62.100 -0.019 0.000 0.967 157 T CB 1.655 70.504 68.868 -0.031 0.000 0.960 157 T HN 0.113 nan 8.240 nan 0.000 0.441 158 L N 3.063 124.304 121.223 0.031 0.000 2.356 158 L HA 0.547 4.888 4.340 0.002 0.000 0.277 158 L C -0.219 176.666 176.870 0.025 0.000 0.996 158 L CA -0.279 54.584 54.840 0.039 0.000 0.822 158 L CB 1.766 43.867 42.059 0.070 0.000 1.256 158 L HN 0.608 nan 8.230 nan 0.000 0.413 159 D N 3.053 123.464 120.400 0.018 0.000 2.386 159 D HA 0.175 4.816 4.640 0.002 0.000 0.247 159 D C -0.963 175.346 176.300 0.015 0.000 1.336 159 D CA -0.211 53.796 54.000 0.011 0.000 0.976 159 D CB 1.094 41.895 40.800 0.002 0.000 1.257 159 D HN 0.652 nan 8.370 nan 0.000 0.570 160 D N 2.674 123.085 120.400 0.019 0.000 2.956 160 D HA -0.197 4.444 4.640 0.002 0.000 0.240 160 D C -1.013 175.301 176.300 0.023 0.000 1.141 160 D CA 0.959 54.970 54.000 0.019 0.000 0.820 160 D CB -1.295 39.514 40.800 0.014 0.000 0.988 160 D HN 0.431 nan 8.370 nan 0.000 0.417 161 C N 0.741 120.059 119.300 0.030 0.000 3.090 161 C HA 0.918 5.379 4.460 0.002 0.000 0.305 161 C C -0.450 174.565 174.990 0.042 0.000 1.292 161 C CA -1.081 57.958 59.018 0.036 0.000 1.482 161 C CB 1.943 29.707 27.740 0.041 0.000 1.897 161 C HN 0.494 nan 8.230 nan 0.000 0.469 162 D N 0.123 120.550 120.400 0.044 0.000 2.575 162 D HA 0.613 5.254 4.640 0.002 0.000 0.236 162 D C -0.434 175.904 176.300 0.064 0.000 1.075 162 D CA -0.493 53.537 54.000 0.048 0.000 0.860 162 D CB 1.558 42.379 40.800 0.035 0.000 1.475 162 D HN 1.024 nan 8.370 nan 0.000 0.474 163 L N 1.934 123.203 121.223 0.076 0.000 3.671 163 L HA -0.125 4.216 4.340 0.002 0.000 0.609 163 L C -1.635 175.307 176.870 0.120 0.000 1.251 163 L CA 0.597 55.492 54.840 0.092 0.000 0.934 163 L CB -0.929 41.172 42.059 0.071 0.000 1.496 163 L HN 0.269 nan 8.230 nan 0.000 0.854 164 V N 1.560 121.564 119.914 0.149 0.000 2.555 164 V HA 0.619 4.740 4.120 0.002 0.000 0.302 164 V C -0.482 175.785 176.094 0.287 0.000 1.038 164 V CA -0.556 61.854 62.300 0.183 0.000 0.887 164 V CB 1.975 33.884 31.823 0.143 0.000 0.991 164 V HN 0.540 nan 8.190 nan 0.000 0.434 165 W N 6.828 128.167 121.300 0.065 0.000 2.554 165 W HA 0.692 5.353 4.660 0.002 0.000 0.324 165 W C -1.427 175.135 176.519 0.071 0.000 1.018 165 W CA -1.364 56.021 57.345 0.066 0.000 1.243 165 W CB 1.293 30.788 29.460 0.058 0.000 1.345 165 W HN 0.301 nan 8.180 nan 0.000 0.441 166 I N 5.655 126.261 120.570 0.060 0.000 2.355 166 I HA 0.217 4.388 4.170 0.002 0.000 0.288 166 I C -0.689 175.285 176.117 -0.239 0.000 0.999 166 I CA -0.414 60.839 61.300 -0.078 0.000 1.163 166 I CB 1.208 39.285 38.000 0.129 0.000 1.316 166 I HN 0.410 nan 8.210 nan 0.000 0.454 167 D N 4.293 124.421 120.400 -0.452 0.000 2.780 167 D HA 0.432 5.073 4.640 0.002 0.000 0.242 167 D C -0.270 175.953 176.300 -0.128 0.000 1.135 167 D CA -0.180 53.584 54.000 -0.392 0.000 0.859 167 D CB 0.867 41.127 40.800 -0.900 0.000 1.530 167 D HN 0.566 nan 8.370 nan 0.000 0.493 168 H N 0.437 119.451 119.070 -0.094 0.000 2.770 168 H HA -0.126 4.432 4.556 0.002 0.000 0.309 168 H C -0.807 174.513 175.328 -0.013 0.000 1.206 168 H CA 0.674 56.700 56.048 -0.037 0.000 1.147 168 H CB -1.175 28.551 29.762 -0.060 0.000 1.422 168 H HN 0.067 nan 8.280 nan 0.000 0.420 169 V N 0.652 120.615 119.914 0.081 0.000 2.472 169 V HA 0.377 4.498 4.120 0.002 0.000 0.290 169 V C 0.834 177.001 176.094 0.122 0.000 1.037 169 V CA -0.232 62.118 62.300 0.082 0.000 0.908 169 V CB 2.112 33.980 31.823 0.074 0.000 0.985 169 V HN 0.318 nan 8.190 nan 0.000 0.454 170 T N 3.341 117.950 114.554 0.091 0.000 2.797 170 T HA 0.611 4.962 4.350 0.002 0.000 0.279 170 T C -0.118 174.562 174.700 -0.034 0.000 0.991 170 T CA -0.441 61.715 62.100 0.092 0.000 0.979 170 T CB 1.330 70.296 68.868 0.163 0.000 0.943 170 T HN 0.899 nan 8.240 nan 0.000 0.444 171 T N -0.024 114.468 114.554 -0.103 0.000 2.848 171 T HA 0.859 5.210 4.350 0.002 0.000 0.285 171 T C -0.803 173.707 174.700 -0.318 0.000 0.995 171 T CA -0.978 60.966 62.100 -0.261 0.000 0.970 171 T CB 1.742 70.401 68.868 -0.348 0.000 0.976 171 T HN 0.787 nan 8.240 nan 0.000 0.441 172 A N 2.862 125.467 122.820 -0.359 0.000 2.589 172 A HA 0.794 5.115 4.320 0.002 0.000 0.296 172 A C -0.148 177.292 177.584 -0.241 0.000 1.062 172 A CA -1.203 50.679 52.037 -0.258 0.000 0.686 172 A CB 0.987 19.885 19.000 -0.171 0.000 1.282 172 A HN 0.945 nan 8.150 nan 0.000 0.404 173 R N -0.445 119.948 120.500 -0.179 0.000 3.209 173 R HA -0.194 4.147 4.340 0.002 0.000 0.252 173 R C -0.988 175.247 176.300 -0.108 0.000 0.958 173 R CA 0.632 56.674 56.100 -0.096 0.000 0.651 173 R CB -1.924 28.347 30.300 -0.048 0.000 1.142 173 R HN 0.519 nan 8.270 nan 0.000 0.441 174 I N -0.951 119.513 120.570 -0.177 0.000 2.525 174 I HA 0.287 4.458 4.170 0.002 0.000 0.301 174 I C 1.877 178.030 176.117 0.060 0.000 0.992 174 I CA 0.284 61.502 61.300 -0.136 0.000 1.162 174 I CB 1.606 39.413 38.000 -0.321 0.000 1.332 174 I HN 0.240 nan 8.210 nan 0.000 0.458 175 G N 4.327 113.150 108.800 0.039 0.000 2.402 175 G HA2 -0.092 3.869 3.960 0.002 0.000 0.216 175 G HA3 -0.092 3.869 3.960 0.002 0.000 0.216 175 G C 1.297 176.178 174.900 -0.032 0.000 1.162 175 G CA 0.660 45.780 45.100 0.033 0.000 0.777 175 G HN 0.534 nan 8.290 nan 0.000 0.539 176 R N -1.477 118.982 120.500 -0.069 0.000 2.642 176 R HA 0.240 4.581 4.340 0.002 0.000 0.103 176 R C -0.396 176.029 176.300 0.207 0.000 1.144 176 R CA -0.559 55.403 56.100 -0.230 0.000 0.955 176 R CB -0.058 29.904 30.300 -0.565 0.000 0.817 176 R HN 0.045 nan 8.270 nan 0.000 0.381 177 Q N 1.198 121.061 119.800 0.105 0.000 2.332 177 Q HA 0.079 4.420 4.340 0.002 0.000 0.263 177 Q C 0.627 176.769 176.000 0.237 0.000 0.979 177 Q CA 0.391 56.341 55.803 0.245 0.000 0.885 177 Q CB 1.102 29.935 28.738 0.159 0.000 1.218 177 Q HN 0.510 nan 8.270 nan 0.000 0.405 178 H N 0.946 120.052 119.070 0.060 0.000 2.384 178 H HA 0.068 4.625 4.556 0.002 0.000 0.300 178 H C -0.342 174.819 175.328 -0.278 0.000 1.057 178 H CA 1.061 57.038 56.048 -0.118 0.000 1.370 178 H CB 0.316 30.064 29.762 -0.022 0.000 1.417 178 H HN 0.441 nan 8.280 nan 0.000 0.527 179 Y N -0.573 119.815 120.300 0.147 0.000 2.386 179 Y HA 0.468 5.019 4.550 0.002 0.000 0.334 179 Y C -0.942 175.015 175.900 0.095 0.000 1.002 179 Y CA -1.120 57.032 58.100 0.087 0.000 1.068 179 Y CB 2.084 40.587 38.460 0.072 0.000 1.203 179 Y HN -0.319 nan 8.280 nan 0.000 0.443 180 V N 4.457 124.480 119.914 0.182 0.000 2.525 180 V HA 0.490 4.611 4.120 0.002 0.000 0.299 180 V C -0.998 175.138 176.094 0.071 0.000 1.034 180 V CA -0.810 61.548 62.300 0.096 0.000 0.863 180 V CB 1.808 33.624 31.823 -0.012 0.000 0.999 180 V HN 0.488 nan 8.190 nan 0.000 0.423 181 L N 3.770 125.032 121.223 0.064 0.000 2.305 181 L HA 0.796 5.137 4.340 0.002 0.000 0.284 181 L C 0.881 177.756 176.870 0.008 0.000 1.013 181 L CA 0.423 55.299 54.840 0.060 0.000 0.819 181 L CB 1.889 44.010 42.059 0.103 0.000 1.227 181 L HN 0.831 nan 8.230 nan 0.000 0.417 182 G N 1.164 109.966 108.800 0.003 0.000 4.144 182 G HA2 0.206 4.167 3.960 0.002 0.000 0.297 182 G HA3 0.206 4.167 3.960 0.002 0.000 0.297 182 G C 0.226 175.132 174.900 0.012 0.000 1.090 182 G CA -0.178 44.916 45.100 -0.010 0.000 0.870 182 G HN 0.538 nan 8.290 nan 0.000 0.532 183 T N -0.466 114.104 114.554 0.027 0.000 2.795 183 T HA 0.474 4.825 4.350 0.002 0.000 0.314 183 T C 0.657 175.370 174.700 0.021 0.000 1.069 183 T CA -0.160 61.957 62.100 0.029 0.000 1.071 183 T CB 1.681 70.573 68.868 0.041 0.000 0.988 183 T HN 0.047 nan 8.240 nan 0.000 0.543 184 S N -0.093 115.617 115.700 0.016 0.000 2.768 184 S HA 0.684 5.155 4.470 0.002 0.000 0.300 184 S C 0.370 174.972 174.600 0.003 0.000 1.122 184 S CA -0.786 57.420 58.200 0.011 0.000 0.995 184 S CB 0.780 63.987 63.200 0.011 0.000 1.195 184 S HN 1.068 nan 8.310 nan 0.000 0.547 185 A N 1.396 124.216 122.820 -0.000 0.000 2.561 185 A HA 0.239 4.560 4.320 0.002 0.000 0.251 185 A C 0.380 177.951 177.584 -0.022 0.000 1.062 185 A CA 0.334 52.364 52.037 -0.011 0.000 0.761 185 A CB -0.892 18.104 19.000 -0.006 0.000 0.986 185 A HN 0.848 nan 8.150 nan 0.000 0.510 186 D N 0.242 120.614 120.400 -0.046 0.000 3.090 186 D HA -0.126 4.515 4.640 0.002 0.000 0.215 186 D C -0.537 175.733 176.300 -0.050 0.000 1.140 186 D CA 1.014 54.975 54.000 -0.064 0.000 0.937 186 D CB -1.227 39.545 40.800 -0.047 0.000 1.108 186 D HN 0.693 nan 8.370 nan 0.000 0.420 187 N N 1.112 119.792 118.700 -0.033 0.000 2.470 187 N HA 0.212 4.953 4.740 0.002 0.000 0.268 187 N C 0.239 175.745 175.510 -0.006 0.000 1.136 187 N CA 0.242 53.290 53.050 -0.004 0.000 0.961 187 N CB 0.581 39.077 38.487 0.015 0.000 1.067 187 N HN 0.158 nan 8.380 nan 0.000 0.468 188 R N 1.042 121.559 120.500 0.028 0.000 2.265 188 R HA 0.583 4.924 4.340 0.002 0.000 0.319 188 R C -0.760 175.620 176.300 0.134 0.000 1.006 188 R CA -0.623 55.523 56.100 0.077 0.000 0.880 188 R CB 1.055 31.417 30.300 0.104 0.000 1.077 188 R HN 0.194 nan 8.270 nan 0.000 0.454 189 V N 1.697 121.723 119.914 0.187 0.000 2.709 189 V HA 0.377 4.498 4.120 0.002 0.000 0.308 189 V C -0.582 175.659 176.094 0.246 0.000 1.062 189 V CA -0.768 61.652 62.300 0.200 0.000 0.901 189 V CB 2.342 34.265 31.823 0.167 0.000 1.003 189 V HN 0.728 nan 8.190 nan 0.000 0.425 190 S N 5.012 120.860 115.700 0.246 0.000 2.552 190 S HA 0.684 5.155 4.470 0.002 0.000 0.314 190 S C -0.685 174.102 174.600 0.311 0.000 1.099 190 S CA -0.467 57.880 58.200 0.244 0.000 1.070 190 S CB 0.966 64.259 63.200 0.154 0.000 0.998 190 S HN 0.544 nan 8.310 nan 0.000 0.474 191 L N 4.224 125.557 121.223 0.183 0.000 2.295 191 L HA 0.520 4.861 4.340 0.002 0.000 0.281 191 L C 0.170 177.084 176.870 0.072 0.000 1.018 191 L CA -0.451 54.442 54.840 0.088 0.000 0.841 191 L CB 1.093 43.104 42.059 -0.079 0.000 1.218 191 L HN 0.645 nan 8.230 nan 0.000 0.424 192 T N -1.435 113.196 114.554 0.128 0.000 2.893 192 T HA 0.377 4.728 4.350 0.002 0.000 0.291 192 T C 0.369 175.036 174.700 -0.056 0.000 1.028 192 T CA -0.793 61.358 62.100 0.086 0.000 0.995 192 T CB 1.708 70.740 68.868 0.272 0.000 1.051 192 T HN 0.544 nan 8.240 nan 0.000 0.470 193 N N 1.082 119.705 118.700 -0.128 0.000 2.708 193 N HA -0.158 4.583 4.740 0.002 0.000 0.249 193 N C -0.576 174.788 175.510 -0.243 0.000 1.097 193 N CA 0.682 53.558 53.050 -0.291 0.000 0.710 193 N CB -1.328 36.729 38.487 -0.717 0.000 1.032 193 N HN 0.717 nan 8.380 nan 0.000 0.551 194 N N 0.312 118.961 118.700 -0.085 0.000 2.493 194 N HA 0.210 4.951 4.740 0.002 0.000 0.275 194 N C -0.451 175.154 175.510 0.157 0.000 1.186 194 N CA -0.054 53.015 53.050 0.032 0.000 0.978 194 N CB 0.708 39.221 38.487 0.043 0.000 1.184 194 N HN 0.141 nan 8.380 nan 0.000 0.487 195 Y N 1.276 121.603 120.300 0.045 0.000 2.376 195 Y HA 0.424 4.974 4.550 0.001 0.000 0.326 195 Y C -1.111 174.817 175.900 0.046 0.000 0.970 195 Y CA -1.190 56.934 58.100 0.040 0.000 1.248 195 Y CB 0.208 38.693 38.460 0.041 0.000 1.117 195 Y HN 0.329 nan 8.280 nan 0.000 0.476 196 I N 6.097 126.579 120.570 -0.147 0.000 2.287 196 I HA 0.142 4.313 4.170 0.002 0.000 0.290 196 I C -0.182 175.647 176.117 -0.480 0.000 1.069 196 I CA -0.147 61.042 61.300 -0.185 0.000 1.237 196 I CB 0.475 38.408 38.000 -0.112 0.000 1.418 196 I HN 0.465 nan 8.210 nan 0.000 0.481 197 D N 5.233 125.272 120.400 -0.602 0.000 2.422 197 D HA 0.210 4.851 4.640 0.002 0.000 0.227 197 D C 1.231 177.395 176.300 -0.227 0.000 1.190 197 D CA -0.104 53.574 54.000 -0.536 0.000 0.905 197 D CB 1.147 41.610 40.800 -0.562 0.000 1.034 197 D HN 0.660 nan 8.370 nan 0.000 0.507 198 G N 2.606 111.268 108.800 -0.230 0.000 2.920 198 G HA2 0.000 3.961 3.960 0.002 0.000 0.208 198 G HA3 0.000 3.961 3.960 0.002 0.000 0.208 198 G C 0.601 175.400 174.900 -0.168 0.000 1.159 198 G CA -0.115 44.879 45.100 -0.177 0.000 0.784 198 G HN 0.409 nan 8.290 nan 0.000 0.535 199 V N 1.268 121.005 119.914 -0.295 0.000 2.446 199 V HA 0.430 4.551 4.120 0.002 0.000 0.276 199 V C 0.387 176.350 176.094 -0.219 0.000 1.030 199 V CA 0.204 62.255 62.300 -0.416 0.000 1.033 199 V CB 0.654 32.215 31.823 -0.437 0.000 0.993 199 V HN 0.186 nan 8.190 nan 0.000 0.477 200 S N 2.382 117.980 115.700 -0.171 0.000 2.579 200 S HA 0.369 4.840 4.470 0.002 0.000 0.272 200 S C 0.436 174.930 174.600 -0.176 0.000 1.141 200 S CA -0.718 57.416 58.200 -0.109 0.000 0.843 200 S CB 1.956 65.170 63.200 0.023 0.000 1.122 200 S HN 0.782 nan 8.310 nan 0.000 0.468 201 D N 0.710 120.924 120.400 -0.310 0.000 2.317 201 D HA 0.064 4.705 4.640 0.002 0.000 0.211 201 D C -0.622 175.217 176.300 -0.768 0.000 0.966 201 D CA 1.279 54.926 54.000 -0.587 0.000 0.876 201 D CB 0.163 40.466 40.800 -0.829 0.000 0.927 201 D HN 0.473 nan 8.370 nan 0.000 0.519 202 Y N 0.158 120.468 120.300 0.016 0.000 2.361 202 Y HA 0.336 4.887 4.550 0.002 0.000 0.337 202 Y C 0.114 176.050 175.900 0.062 0.000 0.965 202 Y CA -1.182 56.934 58.100 0.028 0.000 1.091 202 Y CB 1.943 40.395 38.460 -0.013 0.000 1.182 202 Y HN -0.279 nan 8.280 nan 0.000 0.450 203 S N 0.108 115.916 115.700 0.180 0.000 2.564 203 S HA 0.746 5.217 4.470 0.002 0.000 0.274 203 S C 0.280 174.918 174.600 0.063 0.000 1.124 203 S CA -0.601 57.666 58.200 0.112 0.000 0.869 203 S CB 1.833 65.079 63.200 0.077 0.000 1.105 203 S HN 0.843 nan 8.310 nan 0.000 0.472 204 A N 0.948 123.713 122.820 -0.092 0.000 2.248 204 A HA 0.192 4.513 4.320 0.002 0.000 0.210 204 A C 1.561 178.996 177.584 -0.249 0.000 1.174 204 A CA 1.241 53.068 52.037 -0.351 0.000 0.750 204 A CB -1.108 17.318 19.000 -0.956 0.000 0.780 204 A HN 1.220 nan 8.150 nan 0.000 0.478 205 T N -6.859 107.631 114.554 -0.106 0.000 3.043 205 T HA 0.183 4.534 4.350 0.002 0.000 0.272 205 T C 0.789 175.512 174.700 0.039 0.000 0.990 205 T CA 0.570 62.641 62.100 -0.049 0.000 0.897 205 T CB -0.983 67.830 68.868 -0.091 0.000 1.111 205 T HN 0.758 nan 8.240 nan 0.000 0.529 206 c N 2.597 121.245 118.600 0.079 0.000 4.301 206 c HA -0.178 4.393 4.570 0.002 0.000 0.284 206 c C 1.389 175.533 174.090 0.089 0.000 1.517 206 c CA 1.067 57.456 56.329 0.099 0.000 1.925 206 c CB -2.329 40.245 42.510 0.107 0.000 1.531 206 c HN 0.886 nan 8.230 nan 0.000 0.756 207 D N -0.043 120.424 120.400 0.111 0.000 2.379 207 D HA 0.399 5.041 4.640 0.002 0.000 0.208 207 D C 1.398 177.830 176.300 0.220 0.000 1.065 207 D CA 1.108 55.206 54.000 0.163 0.000 0.848 207 D CB -0.274 40.625 40.800 0.165 0.000 0.949 207 D HN 1.285 nan 8.370 nan 0.000 0.509 208 G N -0.424 108.467 108.800 0.152 0.000 2.131 208 G HA2 -0.217 3.744 3.960 0.002 0.000 0.201 208 G HA3 -0.217 3.744 3.960 0.002 0.000 0.201 208 G C -0.763 174.127 174.900 -0.018 0.000 1.000 208 G CA -0.454 44.667 45.100 0.035 0.000 0.680 208 G HN 0.287 nan 8.290 nan 0.000 0.514 209 Y N 0.033 120.359 120.300 0.043 0.000 2.341 209 Y HA 0.602 5.153 4.550 0.002 0.000 0.338 209 Y C 0.543 176.422 175.900 -0.035 0.000 0.965 209 Y CA -1.214 56.883 58.100 -0.005 0.000 1.108 209 Y CB 1.343 39.692 38.460 -0.186 0.000 1.180 209 Y HN 0.318 nan 8.280 nan 0.000 0.458 210 H N 2.411 121.461 119.070 -0.033 0.000 2.767 210 H HA 0.040 4.597 4.556 0.002 0.000 0.316 210 H C 0.049 175.244 175.328 -0.221 0.000 1.059 210 H CA 0.254 56.250 56.048 -0.086 0.000 1.461 210 H CB 0.506 30.208 29.762 -0.101 0.000 1.475 210 H HN 0.788 nan 8.280 nan 0.000 0.531 211 Y N 4.055 123.821 120.300 -0.890 0.000 2.347 211 Y HA 0.088 4.639 4.550 0.002 0.000 0.294 211 Y C -0.025 175.234 175.900 -1.068 0.000 1.117 211 Y CA 0.086 57.552 58.100 -1.057 0.000 1.184 211 Y CB 0.347 37.955 38.460 -1.420 0.000 1.047 211 Y HN 0.641 nan 8.280 nan 0.000 0.546 212 W N 1.287 122.187 121.300 -0.667 0.000 1.864 212 W HA 0.557 5.219 4.660 0.002 0.000 0.425 212 W C 0.700 177.169 176.519 -0.084 0.000 0.791 212 W CA -0.029 57.099 57.345 -0.362 0.000 1.650 212 W CB -0.358 28.945 29.460 -0.262 0.000 1.791 212 W HN 0.074 nan 8.180 nan 0.000 0.266 213 A N 1.860 124.618 122.820 -0.102 0.000 2.070 213 A HA 0.421 4.742 4.320 0.002 0.000 0.221 213 A C 0.364 177.971 177.584 0.038 0.000 1.603 213 A CA 0.564 52.536 52.037 -0.108 0.000 0.639 213 A CB -0.064 18.798 19.000 -0.230 0.000 1.235 213 A HN 0.336 nan 8.150 nan 0.000 0.518 214 I N -0.927 119.642 120.570 -0.001 0.000 2.436 214 I HA 0.352 4.523 4.170 0.002 0.000 0.289 214 I C -1.510 174.677 176.117 0.116 0.000 1.010 214 I CA -0.448 60.907 61.300 0.092 0.000 1.098 214 I CB 1.925 39.914 38.000 -0.018 0.000 1.266 214 I HN 0.379 nan 8.210 nan 0.000 0.434 215 Y N 7.487 127.824 120.300 0.063 0.000 2.376 215 Y HA 0.485 5.036 4.550 0.002 0.000 0.326 215 Y C -1.272 174.669 175.900 0.068 0.000 0.970 215 Y CA -1.454 56.678 58.100 0.054 0.000 1.248 215 Y CB 1.182 39.681 38.460 0.065 0.000 1.117 215 Y HN 0.315 nan 8.280 nan 0.000 0.476 216 L N 6.309 127.780 121.223 0.413 0.000 2.288 216 L HA 0.276 4.617 4.340 0.002 0.000 0.283 216 L C 0.483 177.536 176.870 0.304 0.000 1.072 216 L CA -0.042 54.960 54.840 0.270 0.000 0.862 216 L CB 0.588 42.759 42.059 0.186 0.000 1.245 216 L HN 0.567 nan 8.230 nan 0.000 0.432 217 D N 1.268 121.787 120.400 0.198 0.000 2.593 217 D HA 0.198 4.839 4.640 0.002 0.000 0.241 217 D C 0.879 177.212 176.300 0.055 0.000 1.257 217 D CA -0.069 54.007 54.000 0.127 0.000 0.828 217 D CB 0.736 41.463 40.800 -0.122 0.000 1.049 217 D HN 0.514 nan 8.370 nan 0.000 0.490 218 G N -0.048 108.791 108.800 0.066 0.000 2.611 218 G HA2 0.088 4.049 3.960 0.002 0.000 0.273 218 G HA3 0.088 4.049 3.960 0.002 0.000 0.273 218 G C 0.565 175.490 174.900 0.041 0.000 1.305 218 G CA -0.224 44.903 45.100 0.044 0.000 1.010 218 G HN 0.113 nan 8.290 nan 0.000 0.509 219 D N -0.706 119.711 120.400 0.030 0.000 2.306 219 D HA 0.301 4.942 4.640 0.002 0.000 0.282 219 D C 1.602 177.917 176.300 0.024 0.000 1.195 219 D CA 0.724 54.740 54.000 0.026 0.000 0.955 219 D CB -0.121 40.691 40.800 0.019 0.000 0.921 219 D HN 0.421 nan 8.370 nan 0.000 0.269 220 A N 0.577 123.404 122.820 0.012 0.000 3.260 220 A HA 0.318 4.639 4.320 0.002 0.000 0.268 220 A C -0.820 176.746 177.584 -0.030 0.000 1.491 220 A CA -0.479 51.560 52.037 0.002 0.000 1.181 220 A CB -0.890 18.108 19.000 -0.002 0.000 1.137 220 A HN 0.411 nan 8.150 nan 0.000 0.642 221 D N -0.228 120.160 120.400 -0.021 0.000 2.348 221 D HA 0.468 5.109 4.640 0.002 0.000 0.249 221 D C -0.432 175.798 176.300 -0.117 0.000 1.110 221 D CA -0.566 53.405 54.000 -0.049 0.000 0.967 221 D CB 0.789 41.589 40.800 0.000 0.000 1.139 221 D HN 0.148 nan 8.370 nan 0.000 0.466 222 L N 0.332 121.433 121.223 -0.203 0.000 2.318 222 L HA 0.446 4.787 4.340 0.002 0.000 0.277 222 L C -0.844 175.992 176.870 -0.057 0.000 1.008 222 L CA -1.022 53.528 54.840 -0.484 0.000 0.846 222 L CB 1.732 43.144 42.059 -1.079 0.000 1.220 222 L HN 0.141 nan 8.230 nan 0.000 0.423 223 V N 1.604 121.663 119.914 0.241 0.000 2.448 223 V HA 0.466 4.588 4.120 0.002 0.000 0.295 223 V C 0.130 176.568 176.094 0.574 0.000 1.025 223 V CA -0.399 62.140 62.300 0.398 0.000 0.859 223 V CB 2.017 33.985 31.823 0.242 0.000 0.988 223 V HN 0.665 nan 8.190 nan 0.000 0.431 224 T N 6.503 121.318 114.554 0.434 0.000 2.771 224 T HA 0.580 4.931 4.350 0.002 0.000 0.281 224 T C -0.272 174.504 174.700 0.127 0.000 0.982 224 T CA -0.206 62.018 62.100 0.206 0.000 0.978 224 T CB 0.799 69.675 68.868 0.013 0.000 0.930 224 T HN 0.499 nan 8.240 nan 0.000 0.447 225 M N 3.886 123.535 119.600 0.081 0.000 2.078 225 M HA 0.438 4.919 4.480 0.002 0.000 0.320 225 M C -0.397 175.885 176.300 -0.030 0.000 0.969 225 M CA -0.553 54.762 55.300 0.026 0.000 0.929 225 M CB 1.300 33.930 32.600 0.050 0.000 1.504 225 M HN 0.380 nan 8.290 nan 0.000 0.419 226 K N 1.654 122.030 120.400 -0.040 0.000 2.468 226 K HA 0.599 4.920 4.320 0.002 0.000 0.252 226 K C 0.541 177.109 176.600 -0.053 0.000 0.932 226 K CA 0.045 56.298 56.287 -0.057 0.000 0.794 226 K CB 1.840 34.305 32.500 -0.059 0.000 1.241 226 K HN 0.759 nan 8.250 nan 0.000 0.428 227 G N 2.267 111.028 108.800 -0.065 0.000 2.166 227 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 227 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 227 G C -0.359 174.492 174.900 -0.082 0.000 0.986 227 G CA 0.265 45.321 45.100 -0.074 0.000 0.683 227 G HN 0.684 nan 8.290 nan 0.000 0.527 228 N N -0.316 118.320 118.700 -0.107 0.000 2.525 228 N HA 0.346 5.087 4.740 0.002 0.000 0.271 228 N C -0.868 174.620 175.510 -0.036 0.000 1.194 228 N CA -0.104 52.888 53.050 -0.098 0.000 0.964 228 N CB 0.961 39.333 38.487 -0.192 0.000 1.126 228 N HN 0.115 nan 8.380 nan 0.000 0.452 229 Y N 2.112 122.368 120.300 -0.073 0.000 2.402 229 Y HA 0.401 4.952 4.550 0.002 0.000 0.332 229 Y C -0.923 174.970 175.900 -0.012 0.000 0.960 229 Y CA -1.426 56.685 58.100 0.019 0.000 1.228 229 Y CB 0.032 38.591 38.460 0.165 0.000 1.120 229 Y HN 0.331 nan 8.280 nan 0.000 0.491 230 I N 8.237 128.808 120.570 0.001 0.000 2.307 230 I HA 0.209 4.380 4.170 0.002 0.000 0.289 230 I C -1.072 175.049 176.117 0.006 0.000 1.021 230 I CA -0.515 60.674 61.300 -0.185 0.000 1.224 230 I CB 0.681 38.356 38.000 -0.541 0.000 1.376 230 I HN 0.461 nan 8.210 nan 0.000 0.470 231 Y N 5.467 125.641 120.300 -0.209 0.000 2.425 231 Y HA 0.392 4.943 4.550 0.001 0.000 0.344 231 Y C 0.430 176.308 175.900 -0.037 0.000 0.969 231 Y CA -1.352 56.670 58.100 -0.130 0.000 1.052 231 Y CB 0.755 39.025 38.460 -0.316 0.000 1.215 231 Y HN 0.690 nan 8.280 nan 0.000 0.451 232 H N 1.622 120.200 119.070 -0.819 0.000 2.770 232 H HA -0.148 4.409 4.556 0.002 0.000 0.309 232 H C -0.620 174.517 175.328 -0.320 0.000 1.206 232 H CA 1.194 56.767 56.048 -0.791 0.000 1.147 232 H CB -0.806 28.124 29.762 -1.386 0.000 1.422 232 H HN 0.849 nan 8.280 nan 0.000 0.420 233 T N -3.826 110.679 114.554 -0.081 0.000 2.923 233 T HA 0.582 4.933 4.350 0.002 0.000 0.281 233 T C 1.275 175.935 174.700 -0.067 0.000 0.995 233 T CA -0.197 61.860 62.100 -0.073 0.000 0.985 233 T CB 1.974 70.743 68.868 -0.166 0.000 1.114 233 T HN 0.399 nan 8.240 nan 0.000 0.548 234 S N -1.756 113.820 115.700 -0.207 0.000 2.733 234 S HA 0.606 5.077 4.470 0.002 0.000 0.247 234 S C 0.713 174.996 174.600 -0.529 0.000 1.043 234 S CA -0.059 57.975 58.200 -0.278 0.000 1.066 234 S CB 0.254 63.362 63.200 -0.153 0.000 1.045 234 S HN 1.434 nan 8.310 nan 0.000 0.586 235 G N 0.764 109.074 108.800 -0.817 0.000 2.488 235 G HA2 0.512 4.473 3.960 0.002 0.000 0.301 235 G HA3 0.512 4.473 3.960 0.002 0.000 0.301 235 G C -1.250 173.025 174.900 -1.042 0.000 1.339 235 G CA -1.048 43.231 45.100 -1.369 0.000 0.803 235 G HN 0.120 nan 8.290 nan 0.000 0.482 236 R N -1.129 118.851 120.500 -0.867 0.000 3.184 236 R HA -0.153 4.188 4.340 0.002 0.000 0.242 236 R C -0.161 175.930 176.300 -0.348 0.000 0.907 236 R CA 0.991 56.775 56.100 -0.526 0.000 0.618 236 R CB -1.846 28.105 30.300 -0.583 0.000 1.016 236 R HN 0.355 nan 8.270 nan 0.000 0.469 237 S N 0.249 115.787 115.700 -0.270 0.000 2.139 237 S HA 0.273 4.744 4.470 0.002 0.000 0.183 237 S C -2.154 172.361 174.600 -0.142 0.000 1.473 237 S CA -0.820 57.304 58.200 -0.128 0.000 1.263 237 S CB 1.616 64.818 63.200 0.004 0.000 1.170 237 S HN 0.274 nan 8.310 nan 0.000 0.430 238 P HA 0.454 nan 4.420 nan 0.000 0.290 238 P C -1.329 175.867 177.300 -0.173 0.000 1.307 238 P CA -1.004 61.965 63.100 -0.218 0.000 0.948 238 P CB 1.545 33.169 31.700 -0.128 0.000 1.312 239 K N 1.104 121.421 120.400 -0.138 0.000 2.264 239 K HA 0.416 4.737 4.320 0.002 0.000 0.277 239 K C -1.063 175.521 176.600 -0.027 0.000 1.067 239 K CA -0.566 55.630 56.287 -0.153 0.000 0.900 239 K CB 0.283 32.537 32.500 -0.410 0.000 1.124 239 K HN 0.182 nan 8.250 nan 0.000 0.469 240 V N 4.557 124.503 119.914 0.053 0.000 2.435 240 V HA 0.358 4.479 4.120 0.002 0.000 0.290 240 V C -0.119 176.022 176.094 0.080 0.000 1.030 240 V CA -0.741 61.627 62.300 0.112 0.000 0.881 240 V CB 1.265 33.190 31.823 0.170 0.000 0.983 240 V HN 0.858 nan 8.190 nan 0.000 0.445 241 Q N 1.057 120.918 119.800 0.102 0.000 3.093 241 Q HA 0.418 4.759 4.340 0.002 0.000 0.330 241 Q C -0.785 175.242 176.000 0.044 0.000 0.947 241 Q CA -1.042 54.806 55.803 0.074 0.000 0.801 241 Q CB 1.297 30.122 28.738 0.144 0.000 1.470 241 Q HN 0.781 nan 8.270 nan 0.000 0.498 242 D N 1.213 121.632 120.400 0.032 0.000 3.343 242 D HA -0.205 4.436 4.640 0.002 0.000 0.231 242 D C -0.071 176.214 176.300 -0.025 0.000 1.749 242 D CA 1.530 55.538 54.000 0.015 0.000 1.081 242 D CB -0.513 40.313 40.800 0.044 0.000 0.753 242 D HN 0.810 nan 8.370 nan 0.000 0.889 243 N N 0.251 118.956 118.700 0.008 0.000 3.324 243 N HA 0.122 4.863 4.740 0.002 0.000 0.302 243 N C -0.857 174.698 175.510 0.074 0.000 1.360 243 N CA -0.122 52.947 53.050 0.033 0.000 1.190 243 N CB 0.127 38.671 38.487 0.095 0.000 1.462 243 N HN 0.072 nan 8.380 nan 0.000 0.532 244 T N 1.193 115.778 114.554 0.052 0.000 2.845 244 T HA 0.259 4.610 4.350 0.002 0.000 0.288 244 T C -0.144 174.633 174.700 0.128 0.000 0.980 244 T CA -0.463 61.684 62.100 0.078 0.000 1.071 244 T CB 1.135 70.057 68.868 0.091 0.000 0.941 244 T HN 0.296 nan 8.240 nan 0.000 0.487 245 L N 5.253 126.533 121.223 0.096 0.000 2.262 245 L HA 0.616 4.957 4.340 0.002 0.000 0.288 245 L C -1.108 175.887 176.870 0.208 0.000 1.035 245 L CA -0.730 54.176 54.840 0.110 0.000 0.820 245 L CB 0.640 42.638 42.059 -0.102 0.000 1.204 245 L HN 0.495 nan 8.230 nan 0.000 0.424 246 L N 5.431 126.851 121.223 0.328 0.000 2.305 246 L HA 0.451 4.792 4.340 0.002 0.000 0.284 246 L C -1.123 176.113 176.870 0.610 0.000 1.013 246 L CA -0.251 54.854 54.840 0.441 0.000 0.819 246 L CB 0.927 43.217 42.059 0.385 0.000 1.227 246 L HN 0.669 nan 8.230 nan 0.000 0.417 247 H N 4.991 124.378 119.070 0.529 0.000 2.685 247 H HA 0.696 5.253 4.556 0.001 0.000 0.286 247 H C -0.928 174.603 175.328 0.339 0.000 1.102 247 H CA -0.401 55.936 56.048 0.481 0.000 1.254 247 H CB 0.907 30.916 29.762 0.411 0.000 1.397 247 H HN 0.712 nan 8.280 nan 0.000 0.473 248 A N 5.529 128.563 122.820 0.356 0.000 2.273 248 A HA 0.547 4.868 4.320 0.002 0.000 0.320 248 A C -0.886 176.772 177.584 0.124 0.000 1.358 248 A CA -0.591 51.608 52.037 0.270 0.000 0.910 248 A CB 0.237 19.575 19.000 0.564 0.000 1.159 248 A HN 0.528 nan 8.150 nan 0.000 0.526 249 V N 3.444 123.309 119.914 -0.083 0.000 2.656 249 V HA 0.450 4.571 4.120 0.002 0.000 0.307 249 V C 0.090 176.163 176.094 -0.034 0.000 1.051 249 V CA -0.485 61.757 62.300 -0.097 0.000 0.893 249 V CB 0.996 32.625 31.823 -0.324 0.000 0.999 249 V HN 1.080 nan 8.190 nan 0.000 0.426 250 N N 4.218 122.925 118.700 0.011 0.000 2.725 250 N HA -0.170 4.571 4.740 0.002 0.000 0.251 250 N C -0.261 175.241 175.510 -0.014 0.000 1.031 250 N CA 0.703 53.752 53.050 -0.001 0.000 0.720 250 N CB -0.821 37.650 38.487 -0.027 0.000 0.930 250 N HN 0.793 nan 8.380 nan 0.000 0.543 251 N N 0.146 118.861 118.700 0.026 0.000 2.483 251 N HA 0.406 5.147 4.740 0.002 0.000 0.285 251 N C -1.220 174.317 175.510 0.044 0.000 1.210 251 N CA -0.185 52.823 53.050 -0.070 0.000 0.931 251 N CB 1.132 39.431 38.487 -0.313 0.000 1.220 251 N HN 0.107 nan 8.380 nan 0.000 0.542 252 Y N 0.623 120.801 120.300 -0.204 0.000 2.329 252 Y HA 0.343 4.893 4.550 0.001 0.000 0.328 252 Y C -1.421 174.535 175.900 0.093 0.000 0.992 252 Y CA -1.250 56.827 58.100 -0.039 0.000 1.151 252 Y CB 0.738 39.094 38.460 -0.173 0.000 1.150 252 Y HN 0.440 nan 8.280 nan 0.000 0.450 253 W N 7.691 128.947 121.300 -0.073 0.000 2.429 253 W HA 0.373 5.034 4.660 0.003 0.000 0.314 253 W C -1.403 175.068 176.519 -0.081 0.000 1.062 253 W CA -0.833 56.501 57.345 -0.018 0.000 1.211 253 W CB 1.744 31.274 29.460 0.117 0.000 1.305 253 W HN 0.575 nan 8.180 nan 0.000 0.476 254 Y N 3.521 123.849 120.300 0.046 0.000 2.433 254 Y HA 0.177 4.728 4.550 0.001 0.000 0.337 254 Y C -0.061 175.974 175.900 0.226 0.000 1.026 254 Y CA -1.056 57.074 58.100 0.050 0.000 1.037 254 Y CB 1.069 39.454 38.460 -0.124 0.000 1.245 254 Y HN 0.545 nan 8.280 nan 0.000 0.443 255 D N 4.718 124.832 120.400 -0.477 0.000 2.956 255 D HA -0.195 4.446 4.640 0.002 0.000 0.240 255 D C -1.360 174.838 176.300 -0.170 0.000 1.141 255 D CA 1.111 54.863 54.000 -0.414 0.000 0.820 255 D CB -0.869 39.612 40.800 -0.531 0.000 0.988 255 D HN 0.591 nan 8.370 nan 0.000 0.417 256 I N 1.552 122.053 120.570 -0.114 0.000 2.388 256 I HA 0.109 4.280 4.170 0.002 0.000 0.281 256 I C 0.534 176.492 176.117 -0.264 0.000 1.046 256 I CA -0.578 60.652 61.300 -0.116 0.000 1.187 256 I CB 1.442 39.437 38.000 -0.008 0.000 1.351 256 I HN 0.103 nan 8.210 nan 0.000 0.472 257 S N 5.001 120.358 115.700 -0.573 0.000 3.036 257 S HA 0.670 5.141 4.470 0.002 0.000 0.301 257 S C 0.432 174.729 174.600 -0.505 0.000 1.205 257 S CA 0.412 58.189 58.200 -0.706 0.000 0.999 257 S CB -0.250 62.126 63.200 -1.373 0.000 1.337 257 S HN 0.988 nan 8.310 nan 0.000 0.515 258 G N 3.234 111.862 108.800 -0.288 0.000 2.251 258 G HA2 0.127 4.089 3.960 0.002 0.000 0.058 258 G HA3 0.127 4.089 3.960 0.002 0.000 0.058 258 G C -0.822 174.021 174.900 -0.094 0.000 0.922 258 G CA -0.136 44.850 45.100 -0.190 0.000 1.133 258 G HN 0.873 nan 8.290 nan 0.000 0.410 259 H N -0.375 118.606 119.070 -0.149 0.000 3.017 259 H HA 0.834 5.391 4.556 0.002 0.000 0.346 259 H C 0.397 175.634 175.328 -0.152 0.000 1.286 259 H CA 0.057 56.018 56.048 -0.146 0.000 1.120 259 H CB 1.323 31.002 29.762 -0.138 0.000 1.860 259 H HN 1.158 nan 8.280 nan 0.000 0.542 260 A N 1.560 124.371 122.820 -0.015 0.000 2.383 260 A HA 0.297 4.618 4.320 0.002 0.000 0.225 260 A C -0.021 177.535 177.584 -0.047 0.000 1.946 260 A CA -0.162 51.839 52.037 -0.060 0.000 0.739 260 A CB -0.517 18.398 19.000 -0.142 0.000 1.405 260 A HN 0.346 nan 8.150 nan 0.000 0.548 261 F N 1.265 121.126 119.950 -0.147 0.000 2.471 261 F HA 0.367 4.896 4.527 0.004 0.000 0.353 261 F C 0.414 176.143 175.800 -0.118 0.000 1.113 261 F CA 0.631 58.540 58.000 -0.152 0.000 1.262 261 F CB 0.590 39.359 39.000 -0.385 0.000 1.146 261 F HN 0.320 nan 8.300 nan 0.000 0.578 262 E N 4.178 124.445 120.200 0.112 0.000 2.373 262 E HA 0.332 4.683 4.350 0.002 0.000 0.251 262 E C -1.041 175.610 176.600 0.086 0.000 0.923 262 E CA -0.235 56.185 56.400 0.033 0.000 0.798 262 E CB 1.339 31.029 29.700 -0.016 0.000 1.303 262 E HN 0.435 nan 8.360 nan 0.000 0.412 263 I N 2.802 123.447 120.570 0.125 0.000 2.307 263 I HA 0.270 4.441 4.170 0.002 0.000 0.287 263 I C 0.916 177.058 176.117 0.042 0.000 1.054 263 I CA -0.454 60.931 61.300 0.142 0.000 1.218 263 I CB 1.015 39.178 38.000 0.272 0.000 1.398 263 I HN 0.445 nan 8.210 nan 0.000 0.475 264 G N 4.494 113.299 108.800 0.008 0.000 2.599 264 G HA2 0.103 4.064 3.960 0.002 0.000 0.264 264 G HA3 0.103 4.064 3.960 0.002 0.000 0.264 264 G C -0.168 174.683 174.900 -0.082 0.000 1.200 264 G CA -0.461 44.623 45.100 -0.026 0.000 0.896 264 G HN 0.687 nan 8.290 nan 0.000 0.536 265 E N -0.354 119.797 120.200 -0.081 0.000 2.493 265 E HA 0.286 4.637 4.350 0.002 0.000 0.255 265 E C 1.360 177.874 176.600 -0.143 0.000 0.999 265 E CA 1.041 57.372 56.400 -0.114 0.000 0.934 265 E CB -0.194 29.465 29.700 -0.067 0.000 0.940 265 E HN 0.990 nan 8.360 nan 0.000 0.473 266 G N 2.888 111.542 108.800 -0.243 0.000 2.234 266 G HA2 -0.243 3.718 3.960 0.002 0.000 0.235 266 G HA3 -0.243 3.718 3.960 0.002 0.000 0.235 266 G C 0.462 174.999 174.900 -0.605 0.000 0.997 266 G CA -0.159 44.742 45.100 -0.331 0.000 0.623 266 G HN 0.871 nan 8.290 nan 0.000 0.514 267 G N -0.123 108.408 108.800 -0.448 0.000 2.432 267 G HA2 0.533 4.494 3.960 0.002 0.000 0.257 267 G HA3 0.533 4.494 3.960 0.002 0.000 0.257 267 G C -0.696 173.831 174.900 -0.622 0.000 1.238 267 G CA -0.268 44.599 45.100 -0.389 0.000 0.838 267 G HN 0.350 nan 8.290 nan 0.000 0.547 268 Y N 0.604 120.799 120.300 -0.176 0.000 2.341 268 Y HA 0.504 5.054 4.550 0.001 0.000 0.338 268 Y C 0.006 175.755 175.900 -0.252 0.000 0.965 268 Y CA -0.847 56.946 58.100 -0.511 0.000 1.108 268 Y CB 2.528 40.501 38.460 -0.811 0.000 1.180 268 Y HN 0.344 nan 8.280 nan 0.000 0.458 269 V N 4.852 124.757 119.914 -0.015 0.000 2.638 269 V HA 0.405 4.526 4.120 0.002 0.000 0.306 269 V C -1.236 175.163 176.094 0.508 0.000 1.052 269 V CA -0.791 61.695 62.300 0.310 0.000 0.885 269 V CB 2.147 34.177 31.823 0.346 0.000 0.999 269 V HN 0.503 nan 8.190 nan 0.000 0.424 270 L N 4.892 126.491 121.223 0.626 0.000 2.324 270 L HA 0.878 5.219 4.340 0.002 0.000 0.274 270 L C 0.115 177.266 176.870 0.468 0.000 1.012 270 L CA -0.534 54.675 54.840 0.615 0.000 0.859 270 L CB 0.865 43.307 42.059 0.638 0.000 1.224 270 L HN 0.766 nan 8.230 nan 0.000 0.429 271 A N 5.299 128.277 122.820 0.263 0.000 2.256 271 A HA 0.729 5.050 4.320 0.002 0.000 0.317 271 A C -0.518 177.130 177.584 0.106 0.000 1.318 271 A CA -0.420 51.744 52.037 0.211 0.000 0.894 271 A CB 0.313 19.390 19.000 0.127 0.000 1.165 271 A HN 0.761 nan 8.150 nan 0.000 0.525 272 E N 1.274 121.564 120.200 0.149 0.000 2.340 272 E HA 0.613 4.964 4.350 0.002 0.000 0.273 272 E C 0.442 177.091 176.600 0.082 0.000 0.891 272 E CA -0.820 55.634 56.400 0.091 0.000 0.757 272 E CB 1.367 31.141 29.700 0.123 0.000 1.231 272 E HN 1.506 nan 8.360 nan 0.000 0.439 273 G N 2.207 111.049 108.800 0.069 0.000 2.233 273 G HA2 -0.285 3.676 3.960 0.002 0.000 0.270 273 G HA3 -0.285 3.676 3.960 0.002 0.000 0.270 273 G C -0.403 174.535 174.900 0.064 0.000 1.011 273 G CA 0.398 45.553 45.100 0.093 0.000 0.762 273 G HN 0.577 nan 8.290 nan 0.000 0.511 274 N N -0.997 117.703 118.700 -0.000 0.000 2.476 274 N HA 0.562 5.303 4.740 0.002 0.000 0.275 274 N C -0.244 175.123 175.510 -0.240 0.000 1.190 274 N CA -0.247 52.760 53.050 -0.072 0.000 0.977 274 N CB 2.017 40.441 38.487 -0.104 0.000 1.200 274 N HN 0.032 nan 8.380 nan 0.000 0.515 275 V N 1.874 121.669 119.914 -0.199 0.000 2.487 275 V HA 0.431 4.552 4.120 0.002 0.000 0.298 275 V C -1.089 174.919 176.094 -0.144 0.000 1.028 275 V CA -0.621 61.608 62.300 -0.118 0.000 0.860 275 V CB 0.861 32.755 31.823 0.117 0.000 0.991 275 V HN 0.442 nan 8.190 nan 0.000 0.427 276 F N 3.439 123.405 119.950 0.028 0.000 2.382 276 F HA 0.636 5.164 4.527 0.001 0.000 0.361 276 F C 0.119 176.022 175.800 0.171 0.000 1.109 276 F CA -0.520 57.525 58.000 0.075 0.000 1.031 276 F CB 1.727 40.634 39.000 -0.154 0.000 1.234 276 F HN 0.392 nan 8.300 nan 0.000 0.445 277 Q N 2.673 122.724 119.800 0.419 0.000 2.327 277 Q HA 0.409 4.750 4.340 0.002 0.000 0.270 277 Q C -0.421 175.761 176.000 0.303 0.000 1.022 277 Q CA -0.626 55.422 55.803 0.408 0.000 0.773 277 Q CB 0.843 29.933 28.738 0.586 0.000 1.251 277 Q HN 0.575 nan 8.270 nan 0.000 0.457 278 N N 1.336 120.160 118.700 0.206 0.000 2.738 278 N HA -0.143 4.598 4.740 0.002 0.000 0.249 278 N C -1.563 173.962 175.510 0.026 0.000 1.047 278 N CA 0.909 54.006 53.050 0.079 0.000 0.707 278 N CB -0.875 37.609 38.487 -0.005 0.000 0.937 278 N HN 0.292 nan 8.380 nan 0.000 0.545 279 V N 0.249 120.210 119.914 0.079 0.000 2.347 279 V HA 0.185 4.306 4.120 0.002 0.000 0.280 279 V C 0.997 177.084 176.094 -0.011 0.000 1.021 279 V CA -0.655 61.670 62.300 0.042 0.000 0.847 279 V CB 1.735 33.628 31.823 0.118 0.000 0.990 279 V HN 0.171 nan 8.190 nan 0.000 0.444 280 D N 2.742 123.105 120.400 -0.062 0.000 2.092 280 D HA -0.081 4.560 4.640 0.002 0.000 0.193 280 D C 0.800 177.061 176.300 -0.065 0.000 0.994 280 D CA 1.682 55.640 54.000 -0.070 0.000 0.828 280 D CB 0.174 40.913 40.800 -0.103 0.000 0.963 280 D HN 0.573 nan 8.370 nan 0.000 0.450 281 T N 0.096 114.611 114.554 -0.066 0.000 2.906 281 T HA 0.315 4.666 4.350 0.002 0.000 0.302 281 T C 1.211 175.838 174.700 -0.121 0.000 1.002 281 T CA -0.558 61.490 62.100 -0.085 0.000 0.988 281 T CB 2.512 71.345 68.868 -0.059 0.000 0.972 281 T HN -0.289 nan 8.240 nan 0.000 0.447 282 V N 2.914 122.694 119.914 -0.222 0.000 2.379 282 V HA 0.110 4.231 4.120 0.002 0.000 0.245 282 V C 0.651 176.481 176.094 -0.440 0.000 1.044 282 V CA 0.964 63.030 62.300 -0.391 0.000 1.036 282 V CB -0.138 31.321 31.823 -0.607 0.000 0.664 282 V HN 0.589 nan 8.190 nan 0.000 0.453 283 L N 0.134 121.082 121.223 -0.457 0.000 2.343 283 L HA 0.475 4.816 4.340 0.002 0.000 0.278 283 L C 0.428 177.128 176.870 -0.284 0.000 0.996 283 L CA -0.006 54.538 54.840 -0.493 0.000 0.831 283 L CB 1.547 43.179 42.059 -0.712 0.000 1.232 283 L HN 0.106 nan 8.230 nan 0.000 0.413 284 E N 2.325 122.372 120.200 -0.255 0.000 2.052 284 E HA 0.175 4.526 4.350 0.002 0.000 0.192 284 E C -0.235 176.251 176.600 -0.189 0.000 0.958 284 E CA 0.912 57.125 56.400 -0.311 0.000 0.835 284 E CB 0.345 29.617 29.700 -0.714 0.000 0.811 284 E HN 0.603 nan 8.360 nan 0.000 0.462 285 T N 0.207 114.678 114.554 -0.139 0.000 2.859 285 T HA 0.367 4.718 4.350 0.002 0.000 0.281 285 T C -1.313 173.438 174.700 0.087 0.000 1.005 285 T CA -0.362 61.715 62.100 -0.038 0.000 1.025 285 T CB 1.144 69.982 68.868 -0.050 0.000 0.977 285 T HN 0.175 nan 8.240 nan 0.000 0.458 286 Y N 1.566 121.829 120.300 -0.062 0.000 2.563 286 Y HA 0.360 4.911 4.550 0.001 0.000 0.351 286 Y C 0.295 176.184 175.900 -0.019 0.000 1.087 286 Y CA -1.216 56.865 58.100 -0.033 0.000 1.272 286 Y CB 0.539 38.986 38.460 -0.021 0.000 1.095 286 Y HN 0.750 nan 8.280 nan 0.000 0.620 287 E N 1.289 121.352 120.200 -0.228 0.000 2.489 287 E HA 0.249 4.600 4.350 0.002 0.000 0.204 287 E C 1.232 177.631 176.600 -0.334 0.000 1.006 287 E CA 0.291 56.537 56.400 -0.257 0.000 0.936 287 E CB 0.873 30.498 29.700 -0.124 0.000 1.002 287 E HN 0.739 nan 8.360 nan 0.000 0.488 288 G N 0.586 109.150 108.800 -0.394 0.000 3.022 288 G HA2 0.374 4.335 3.960 0.002 0.000 0.157 288 G HA3 0.374 4.335 3.960 0.002 0.000 0.157 288 G C -0.431 174.223 174.900 -0.409 0.000 1.468 288 G CA -0.365 44.520 45.100 -0.358 0.000 1.058 288 G HN -0.011 nan 8.290 nan 0.000 0.581 289 E N -1.367 118.736 120.200 -0.162 0.000 2.331 289 E HA 0.579 4.930 4.350 0.002 0.000 0.275 289 E C -1.142 175.669 176.600 0.351 0.000 0.895 289 E CA -0.783 55.712 56.400 0.160 0.000 0.753 289 E CB 2.474 32.337 29.700 0.272 0.000 1.216 289 E HN 0.660 nan 8.360 nan 0.000 0.434 290 A N 1.929 125.108 122.820 0.598 0.000 2.549 290 A HA 0.686 5.007 4.320 0.002 0.000 0.297 290 A C -2.007 175.867 177.584 0.483 0.000 1.061 290 A CA -0.592 51.739 52.037 0.491 0.000 0.690 290 A CB 1.094 20.283 19.000 0.314 0.000 1.287 290 A HN 0.480 nan 8.150 nan 0.000 0.402 291 F N 2.505 122.638 119.950 0.305 0.000 2.445 291 F HA 0.522 5.048 4.527 -0.003 0.000 0.348 291 F C 1.018 176.780 175.800 -0.063 0.000 1.125 291 F CA -0.165 57.891 58.000 0.094 0.000 0.983 291 F CB 2.113 41.154 39.000 0.068 0.000 1.198 291 F HN 0.537 nan 8.300 nan 0.000 0.436 292 T N 1.091 115.262 114.554 -0.638 0.000 3.174 292 T HA 0.237 4.588 4.350 0.002 0.000 0.269 292 T C 0.071 174.405 174.700 -0.610 0.000 1.017 292 T CA 0.178 61.891 62.100 -0.645 0.000 0.899 292 T CB -0.958 67.374 68.868 -0.894 0.000 1.077 292 T HN 0.711 nan 8.240 nan 0.000 0.552 293 V N 1.688 120.955 119.914 -1.078 0.000 5.957 293 V HA -0.146 3.975 4.120 0.002 0.000 0.225 293 V C -0.684 175.184 176.094 -0.376 0.000 0.661 293 V CA 0.273 62.117 62.300 -0.760 0.000 0.571 293 V CB -1.714 29.906 31.823 -0.337 0.000 0.361 293 V HN 0.442 nan 8.190 nan 0.000 0.495 294 P HA -0.098 nan 4.420 nan 0.000 0.218 294 P C 0.679 177.918 177.300 -0.102 0.000 1.146 294 P CA 2.080 65.063 63.100 -0.195 0.000 0.813 294 P CB 0.276 31.872 31.700 -0.173 0.000 0.778 295 S N -3.477 112.177 115.700 -0.076 0.000 2.607 295 S HA 0.414 4.885 4.470 0.002 0.000 0.273 295 S C 0.901 175.501 174.600 0.001 0.000 1.148 295 S CA -0.516 57.672 58.200 -0.021 0.000 0.833 295 S CB 1.307 64.502 63.200 -0.008 0.000 1.130 295 S HN -0.191 nan 8.310 nan 0.000 0.470 296 S N 0.876 116.590 115.700 0.023 0.000 2.399 296 S HA -0.059 4.412 4.470 0.002 0.000 0.231 296 S C 1.680 176.304 174.600 0.039 0.000 1.022 296 S CA 1.865 60.086 58.200 0.035 0.000 0.983 296 S CB -0.683 62.539 63.200 0.038 0.000 0.803 296 S HN 0.837 nan 8.310 nan 0.000 0.480 297 T N 2.237 116.812 114.554 0.034 0.000 2.777 297 T HA 0.002 4.353 4.350 0.002 0.000 0.266 297 T C 2.155 176.892 174.700 0.062 0.000 1.040 297 T CA 1.124 63.247 62.100 0.038 0.000 1.141 297 T CB -0.433 68.451 68.868 0.028 0.000 0.868 297 T HN 0.461 nan 8.240 nan 0.000 0.444 298 A N 1.403 124.269 122.820 0.077 0.000 1.972 298 A HA 0.106 4.427 4.320 0.002 0.000 0.219 298 A C 2.574 180.314 177.584 0.260 0.000 1.169 298 A CA 1.707 53.837 52.037 0.156 0.000 0.635 298 A CB -1.243 17.833 19.000 0.126 0.000 0.810 298 A HN 0.517 nan 8.150 nan 0.000 0.446 299 G N -0.591 108.314 108.800 0.174 0.000 2.509 299 G HA2 -0.144 3.817 3.960 0.002 0.000 0.218 299 G HA3 -0.144 3.817 3.960 0.002 0.000 0.218 299 G C 1.256 176.233 174.900 0.127 0.000 1.124 299 G CA 0.793 46.011 45.100 0.196 0.000 0.776 299 G HN 0.689 nan 8.290 nan 0.000 0.547 300 E N -0.207 120.042 120.200 0.082 0.000 2.265 300 E HA -0.075 4.276 4.350 0.002 0.000 0.196 300 E C 2.411 179.021 176.600 0.016 0.000 0.996 300 E CA 0.391 56.813 56.400 0.036 0.000 0.832 300 E CB -0.061 29.653 29.700 0.023 0.000 0.756 300 E HN 0.292 nan 8.360 nan 0.000 0.491 301 V N 0.477 120.407 119.914 0.026 0.000 2.720 301 V HA -0.240 3.881 4.120 0.002 0.000 0.256 301 V C 1.855 177.944 176.094 -0.008 0.000 1.082 301 V CA 1.385 63.676 62.300 -0.015 0.000 1.101 301 V CB -0.298 31.480 31.823 -0.076 0.000 0.693 301 V HN 0.478 nan 8.190 nan 0.000 0.479 302 c N 0.562 119.156 118.600 -0.009 0.000 2.456 302 c HA -0.056 4.515 4.570 0.002 0.000 0.279 302 c C 3.034 177.105 174.090 -0.031 0.000 1.427 302 c CA 0.869 57.195 56.329 -0.005 0.000 1.778 302 c CB -1.427 41.070 42.510 -0.021 0.000 1.842 302 c HN 0.836 nan 8.230 nan 0.000 0.531 303 S N 1.441 117.104 115.700 -0.062 0.000 2.365 303 S HA -0.242 4.229 4.470 0.002 0.000 0.225 303 S C 1.565 176.058 174.600 -0.179 0.000 1.039 303 S CA 2.445 60.587 58.200 -0.096 0.000 1.033 303 S CB -1.165 61.988 63.200 -0.078 0.000 0.887 303 S HN 0.603 nan 8.310 nan 0.000 0.447 304 T N 0.733 115.085 114.554 -0.337 0.000 2.881 304 T HA 0.009 4.360 4.350 0.002 0.000 0.270 304 T C 1.225 175.543 174.700 -0.637 0.000 1.068 304 T CA 1.551 63.317 62.100 -0.557 0.000 1.131 304 T CB -0.392 67.966 68.868 -0.850 0.000 0.871 304 T HN 0.653 nan 8.240 nan 0.000 0.479 305 Y N 0.158 120.416 120.300 -0.070 0.000 2.441 305 Y HA 0.388 4.938 4.550 -0.000 0.000 0.288 305 Y C 1.940 177.819 175.900 -0.035 0.000 1.118 305 Y CA 0.063 58.136 58.100 -0.045 0.000 1.215 305 Y CB -0.025 38.392 38.460 -0.070 0.000 1.118 305 Y HN 0.078 nan 8.280 nan 0.000 0.547 306 L N -1.521 119.715 121.223 0.022 0.000 2.664 306 L HA 0.426 4.767 4.340 0.002 0.000 0.233 306 L C 1.452 178.309 176.870 -0.021 0.000 1.113 306 L CA 0.716 55.541 54.840 -0.025 0.000 0.896 306 L CB -0.036 41.943 42.059 -0.134 0.000 1.163 306 L HN 0.406 nan 8.230 nan 0.000 0.497 307 G N 2.155 110.932 108.800 -0.038 0.000 2.159 307 G HA2 -0.278 3.683 3.960 0.002 0.000 0.256 307 G HA3 -0.278 3.683 3.960 0.002 0.000 0.256 307 G C 0.292 175.172 174.900 -0.033 0.000 0.977 307 G CA 0.579 45.657 45.100 -0.036 0.000 0.652 307 G HN 0.591 nan 8.290 nan 0.000 0.531 308 R N -1.464 119.015 120.500 -0.035 0.000 2.752 308 R HA 0.587 4.928 4.340 0.002 0.000 0.277 308 R C -1.803 174.486 176.300 -0.018 0.000 1.024 308 R CA -0.986 55.101 56.100 -0.023 0.000 0.866 308 R CB 0.200 30.493 30.300 -0.011 0.000 1.278 308 R HN -0.044 nan 8.270 nan 0.000 0.473 309 D N 0.237 120.636 120.400 -0.002 0.000 2.339 309 D HA 0.285 4.926 4.640 0.002 0.000 0.245 309 D C -0.168 176.153 176.300 0.035 0.000 1.115 309 D CA -0.226 53.785 54.000 0.018 0.000 0.917 309 D CB 0.920 41.735 40.800 0.024 0.000 1.192 309 D HN 0.415 nan 8.370 nan 0.000 0.428 310 c N 0.798 119.440 118.600 0.070 0.000 2.459 310 c HA 0.519 5.090 4.570 0.002 0.000 0.374 310 c C 0.335 174.471 174.090 0.077 0.000 1.241 310 c CA -0.749 55.636 56.329 0.093 0.000 2.352 310 c CB 0.529 43.149 42.510 0.184 0.000 2.490 310 c HN 0.407 nan 8.230 nan 0.000 0.583 311 V N 3.015 122.972 119.914 0.071 0.000 2.667 311 V HA 0.676 4.797 4.120 0.002 0.000 0.308 311 V C -0.019 176.113 176.094 0.062 0.000 1.048 311 V CA -0.702 61.639 62.300 0.069 0.000 0.928 311 V CB 1.158 33.026 31.823 0.076 0.000 1.004 311 V HN 0.871 nan 8.190 nan 0.000 0.444 312 I N 1.637 122.255 120.570 0.079 0.000 2.938 312 I HA 0.400 4.571 4.170 0.002 0.000 0.285 312 I C 0.239 176.382 176.117 0.044 0.000 1.182 312 I CA -0.089 61.242 61.300 0.052 0.000 1.388 312 I CB 0.218 38.265 38.000 0.079 0.000 1.390 312 I HN 0.701 nan 8.210 nan 0.000 0.600 313 N N 2.273 120.930 118.700 -0.072 0.000 2.482 313 N HA 0.494 5.235 4.740 0.002 0.000 0.279 313 N C -0.313 174.797 175.510 -0.666 0.000 1.182 313 N CA -0.391 52.503 53.050 -0.260 0.000 0.969 313 N CB 1.770 40.119 38.487 -0.229 0.000 1.201 313 N HN 0.900 nan 8.380 nan 0.000 0.523 314 G N 0.044 108.260 108.800 -0.975 0.000 2.416 314 G HA2 0.662 4.623 3.960 0.002 0.000 0.329 314 G HA3 0.662 4.623 3.960 0.002 0.000 0.329 314 G C -1.402 173.207 174.900 -0.484 0.000 1.173 314 G CA -0.351 44.119 45.100 -1.050 0.000 0.929 314 G HN 0.311 nan 8.290 nan 0.000 0.475 315 F N 0.689 120.598 119.950 -0.068 0.000 2.507 315 F HA 0.610 5.138 4.527 0.002 0.000 0.328 315 F C 0.574 176.426 175.800 0.086 0.000 1.136 315 F CA -0.826 57.223 58.000 0.081 0.000 0.930 315 F CB 2.881 41.894 39.000 0.022 0.000 1.166 315 F HN 0.631 nan 8.300 nan 0.000 0.436 316 G N 0.622 109.592 108.800 0.283 0.000 2.644 316 G HA2 0.434 4.395 3.960 0.002 0.000 0.300 316 G HA3 0.434 4.395 3.960 0.002 0.000 0.300 316 G C -0.259 174.767 174.900 0.209 0.000 1.395 316 G CA -0.879 44.357 45.100 0.227 0.000 0.964 316 G HN 0.670 nan 8.290 nan 0.000 0.511 317 S N 0.272 116.066 115.700 0.157 0.000 3.559 317 S HA -0.180 4.291 4.470 0.002 0.000 0.369 317 S C 0.766 175.433 174.600 0.111 0.000 0.987 317 S CA 1.180 59.449 58.200 0.115 0.000 1.187 317 S CB -1.510 61.756 63.200 0.111 0.000 0.914 317 S HN 0.881 nan 8.310 nan 0.000 0.480 318 S N -0.496 115.282 115.700 0.130 0.000 2.661 318 S HA 0.799 5.270 4.470 0.002 0.000 0.285 318 S C 0.724 175.352 174.600 0.047 0.000 1.138 318 S CA -0.410 57.858 58.200 0.114 0.000 0.855 318 S CB 1.915 65.246 63.200 0.217 0.000 1.136 318 S HN 0.677 nan 8.310 nan 0.000 0.484 319 G N 1.146 109.938 108.800 -0.014 0.000 2.634 319 G HA2 0.450 4.412 3.960 0.002 0.000 0.255 319 G HA3 0.450 4.412 3.960 0.002 0.000 0.255 319 G C 0.197 175.012 174.900 -0.141 0.000 1.205 319 G CA -0.203 44.845 45.100 -0.086 0.000 0.884 319 G HN 0.754 nan 8.290 nan 0.000 0.549 320 T N -2.721 111.692 114.554 -0.236 0.000 2.902 320 T HA 0.589 4.940 4.350 0.002 0.000 0.280 320 T C -0.881 173.673 174.700 -0.244 0.000 0.992 320 T CA -0.578 61.276 62.100 -0.409 0.000 1.015 320 T CB 1.563 70.203 68.868 -0.380 0.000 1.044 320 T HN 0.604 nan 8.240 nan 0.000 0.520 321 F N 1.335 120.976 119.950 -0.516 0.000 3.358 321 F HA 0.533 5.062 4.527 0.004 0.000 0.396 321 F C -0.816 174.789 175.800 -0.325 0.000 1.225 321 F CA -1.295 56.480 58.000 -0.374 0.000 1.280 321 F CB 0.953 39.747 39.000 -0.343 0.000 2.012 321 F HN 0.703 nan 8.300 nan 0.000 0.685 322 S N 4.854 120.413 115.700 -0.234 0.000 2.653 322 S HA 0.630 5.101 4.470 0.002 0.000 0.272 322 S C -1.124 173.324 174.600 -0.253 0.000 1.221 322 S CA -0.236 57.783 58.200 -0.302 0.000 1.149 322 S CB 0.321 63.366 63.200 -0.259 0.000 1.029 322 S HN 0.485 nan 8.310 nan 0.000 0.481 323 E N 2.393 122.399 120.200 -0.324 0.000 2.293 323 E HA 0.290 4.641 4.350 0.002 0.000 0.270 323 E C -0.954 175.601 176.600 -0.075 0.000 0.879 323 E CA -0.559 55.745 56.400 -0.160 0.000 0.756 323 E CB 1.676 31.270 29.700 -0.177 0.000 1.208 323 E HN 0.687 nan 8.360 nan 0.000 0.428 324 D N -0.118 120.342 120.400 0.100 0.000 2.696 324 D HA 0.013 4.654 4.640 0.002 0.000 0.269 324 D C -0.106 176.426 176.300 0.387 0.000 1.319 324 D CA -0.395 53.784 54.000 0.298 0.000 0.826 324 D CB 0.169 41.093 40.800 0.208 0.000 1.086 324 D HN 0.081 nan 8.370 nan 0.000 0.481 325 S N 0.336 116.254 115.700 0.363 0.000 2.510 325 S HA 0.246 4.717 4.470 0.002 0.000 0.279 325 S C 1.003 175.684 174.600 0.134 0.000 1.284 325 S CA 0.107 58.481 58.200 0.290 0.000 1.059 325 S CB 0.419 63.859 63.200 0.400 0.000 0.901 325 S HN 0.362 nan 8.310 nan 0.000 0.491 326 T N 0.872 115.357 114.554 -0.115 0.000 3.200 326 T HA 0.141 4.492 4.350 0.002 0.000 0.284 326 T C 1.654 176.090 174.700 -0.440 0.000 1.009 326 T CA 0.180 61.983 62.100 -0.495 0.000 0.907 326 T CB -0.203 68.339 68.868 -0.543 0.000 1.120 326 T HN 0.615 nan 8.240 nan 0.000 0.534 327 S N 2.363 117.979 115.700 -0.140 0.000 2.383 327 S HA -0.150 4.322 4.470 0.002 0.000 0.229 327 S C 1.563 176.083 174.600 -0.134 0.000 1.030 327 S CA 1.018 59.183 58.200 -0.058 0.000 1.002 327 S CB -1.145 62.128 63.200 0.120 0.000 0.829 327 S HN 0.738 nan 8.310 nan 0.000 0.467 328 F N 0.976 120.816 119.950 -0.184 0.000 2.773 328 F HA 0.500 5.029 4.527 0.003 0.000 0.304 328 F C 1.390 177.055 175.800 -0.226 0.000 1.129 328 F CA -0.766 57.043 58.000 -0.319 0.000 1.378 328 F CB -0.649 38.010 39.000 -0.569 0.000 1.095 328 F HN 0.060 nan 8.300 nan 0.000 0.565 329 L N 0.680 121.485 121.223 -0.698 0.000 2.187 329 L HA -0.191 4.150 4.340 0.002 0.000 0.213 329 L C 2.496 179.095 176.870 -0.451 0.000 1.100 329 L CA 1.521 55.985 54.840 -0.628 0.000 0.765 329 L CB -0.849 40.592 42.059 -1.030 0.000 0.904 329 L HN 0.445 nan 8.230 nan 0.000 0.437 330 S N -1.775 113.629 115.700 -0.495 0.000 2.507 330 S HA -0.123 4.348 4.470 0.002 0.000 0.235 330 S C 1.236 175.828 174.600 -0.014 0.000 0.988 330 S CA 0.677 58.776 58.200 -0.170 0.000 0.944 330 S CB -0.301 62.844 63.200 -0.092 0.000 0.762 330 S HN 0.357 nan 8.310 nan 0.000 0.526 331 D N 0.700 121.063 120.400 -0.061 0.000 2.371 331 D HA 0.118 4.759 4.640 0.002 0.000 0.221 331 D C 0.743 176.953 176.300 -0.149 0.000 0.986 331 D CA 0.458 54.385 54.000 -0.121 0.000 0.899 331 D CB -0.301 40.370 40.800 -0.215 0.000 0.902 331 D HN 0.467 nan 8.370 nan 0.000 0.530 332 F N 1.063 121.038 119.950 0.042 0.000 2.569 332 F HA 0.108 4.637 4.527 0.003 0.000 0.295 332 F C 1.080 176.950 175.800 0.118 0.000 1.115 332 F CA 0.042 58.113 58.000 0.118 0.000 1.450 332 F CB 0.041 39.093 39.000 0.087 0.000 1.107 332 F HN -0.253 nan 8.300 nan 0.000 0.563 333 E N 0.359 120.713 120.200 0.257 0.000 2.558 333 E HA 0.167 4.519 4.350 0.002 0.000 0.255 333 E C 1.227 177.902 176.600 0.126 0.000 0.968 333 E CA 0.796 57.308 56.400 0.185 0.000 0.939 333 E CB 0.069 29.867 29.700 0.162 0.000 0.921 333 E HN 0.447 nan 8.360 nan 0.000 0.477 334 G N 3.151 112.019 108.800 0.114 0.000 2.162 334 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 334 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 334 G C 0.085 175.048 174.900 0.104 0.000 0.976 334 G CA 0.479 45.631 45.100 0.087 0.000 0.655 334 G HN 0.434 nan 8.290 nan 0.000 0.533 335 K N -0.155 120.340 120.400 0.158 0.000 2.211 335 K HA 0.429 4.750 4.320 0.002 0.000 0.237 335 K C -0.237 176.487 176.600 0.207 0.000 1.002 335 K CA -1.037 55.376 56.287 0.211 0.000 0.885 335 K CB 0.636 33.322 32.500 0.311 0.000 1.136 335 K HN 0.044 nan 8.250 nan 0.000 0.448 336 N N 2.231 121.055 118.700 0.206 0.000 2.401 336 N HA 0.125 4.866 4.740 0.002 0.000 0.255 336 N C -0.665 174.864 175.510 0.031 0.000 1.110 336 N CA 0.088 53.199 53.050 0.102 0.000 0.949 336 N CB 0.397 38.926 38.487 0.069 0.000 1.110 336 N HN 0.320 nan 8.380 nan 0.000 0.490 337 I N 1.538 122.128 120.570 0.032 0.000 2.331 337 I HA 0.252 4.423 4.170 0.002 0.000 0.292 337 I C 0.901 177.026 176.117 0.012 0.000 0.998 337 I CA -1.238 60.062 61.300 0.000 0.000 1.267 337 I CB 0.501 38.522 38.000 0.035 0.000 1.386 337 I HN 0.280 nan 8.210 nan 0.000 0.476 338 A N 5.420 128.267 122.820 0.045 0.000 2.440 338 A HA 0.401 4.722 4.320 0.002 0.000 0.251 338 A C 0.800 178.435 177.584 0.084 0.000 1.089 338 A CA -0.243 51.815 52.037 0.035 0.000 0.779 338 A CB 0.090 19.080 19.000 -0.017 0.000 1.022 338 A HN 0.861 nan 8.150 nan 0.000 0.492 339 S N 1.170 116.889 115.700 0.031 0.000 2.600 339 S HA 0.637 5.108 4.470 0.002 0.000 0.265 339 S C 0.054 174.672 174.600 0.030 0.000 1.325 339 S CA -0.034 58.186 58.200 0.032 0.000 1.002 339 S CB 1.134 64.340 63.200 0.010 0.000 0.921 339 S HN 1.954 nan 8.310 nan 0.000 0.554 340 A N 1.289 124.128 122.820 0.032 0.000 2.374 340 A HA 0.710 5.031 4.320 0.002 0.000 0.305 340 A C -0.039 177.553 177.584 0.013 0.000 1.053 340 A CA -0.757 51.296 52.037 0.026 0.000 0.726 340 A CB 1.455 20.488 19.000 0.056 0.000 1.229 340 A HN 0.750 nan 8.150 nan 0.000 0.431 341 S N 0.595 116.296 115.700 0.001 0.000 2.687 341 S HA 0.702 5.173 4.470 0.002 0.000 0.283 341 S C 0.754 175.351 174.600 -0.004 0.000 1.170 341 S CA -0.010 58.182 58.200 -0.013 0.000 1.008 341 S CB 1.449 64.630 63.200 -0.031 0.000 1.026 341 S HN 1.423 nan 8.310 nan 0.000 0.541 342 A N 0.792 123.594 122.820 -0.030 0.000 2.466 342 A HA 0.228 4.549 4.320 0.002 0.000 0.238 342 A C 0.730 178.283 177.584 -0.052 0.000 1.074 342 A CA 0.067 52.077 52.037 -0.044 0.000 0.774 342 A CB -0.396 18.532 19.000 -0.120 0.000 1.015 342 A HN 1.037 nan 8.150 nan 0.000 0.498 343 Y N 0.636 120.915 120.300 -0.036 0.000 2.509 343 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 343 Y C 2.036 177.894 175.900 -0.069 0.000 1.133 343 Y CA 1.412 59.479 58.100 -0.054 0.000 1.283 343 Y CB -1.394 37.039 38.460 -0.045 0.000 1.001 343 Y HN 0.618 nan 8.280 nan 0.000 0.555 344 T N -1.871 112.278 114.554 -0.674 0.000 2.897 344 T HA -0.187 4.164 4.350 0.002 0.000 0.271 344 T C 1.645 176.198 174.700 -0.244 0.000 1.084 344 T CA 1.334 63.122 62.100 -0.520 0.000 1.123 344 T CB -0.806 67.771 68.868 -0.485 0.000 0.865 344 T HN 0.561 nan 8.240 nan 0.000 0.496 345 S N -0.115 115.472 115.700 -0.188 0.000 2.524 345 S HA 0.246 4.717 4.470 0.002 0.000 0.215 345 S C 1.790 176.290 174.600 -0.167 0.000 0.986 345 S CA 0.047 58.154 58.200 -0.154 0.000 0.911 345 S CB -0.201 62.925 63.200 -0.123 0.000 0.805 345 S HN 0.326 nan 8.310 nan 0.000 0.501 346 V N 2.754 122.575 119.914 -0.156 0.000 2.255 346 V HA -0.182 3.939 4.120 0.002 0.000 0.247 346 V C 3.165 179.024 176.094 -0.391 0.000 1.051 346 V CA 2.049 64.232 62.300 -0.194 0.000 1.018 346 V CB -1.512 30.252 31.823 -0.099 0.000 0.641 346 V HN 0.649 nan 8.190 nan 0.000 0.445 347 A N -0.593 121.907 122.820 -0.534 0.000 1.892 347 A HA -0.288 4.033 4.320 0.002 0.000 0.218 347 A C 2.580 179.731 177.584 -0.722 0.000 1.188 347 A CA 2.619 54.023 52.037 -1.056 0.000 0.631 347 A CB -0.931 17.581 19.000 -0.814 0.000 0.822 347 A HN 0.501 nan 8.150 nan 0.000 0.447 348 S N -0.081 115.370 115.700 -0.414 0.000 2.355 348 S HA -0.205 4.266 4.470 0.002 0.000 0.222 348 S C 2.254 176.703 174.600 -0.253 0.000 1.031 348 S CA 1.498 59.525 58.200 -0.289 0.000 0.993 348 S CB -0.420 62.662 63.200 -0.196 0.000 0.859 348 S HN 0.752 nan 8.310 nan 0.000 0.453 349 R N 0.370 120.734 120.500 -0.227 0.000 2.115 349 R HA 0.039 4.380 4.340 0.002 0.000 0.226 349 R C 1.972 178.163 176.300 -0.181 0.000 1.100 349 R CA 1.456 57.454 56.100 -0.169 0.000 0.980 349 R CB -0.779 29.445 30.300 -0.126 0.000 0.875 349 R HN 0.361 nan 8.270 nan 0.000 0.445 350 V N 2.169 121.929 119.914 -0.258 0.000 2.283 350 V HA -0.204 3.917 4.120 0.002 0.000 0.243 350 V C 2.684 178.606 176.094 -0.287 0.000 1.039 350 V CA 1.697 63.851 62.300 -0.244 0.000 1.016 350 V CB -0.114 31.556 31.823 -0.255 0.000 0.650 350 V HN 0.403 nan 8.190 nan 0.000 0.449 351 V N -0.632 119.029 119.914 -0.422 0.000 2.568 351 V HA -0.148 3.973 4.120 0.002 0.000 0.253 351 V C 2.347 178.327 176.094 -0.190 0.000 1.072 351 V CA 1.960 64.040 62.300 -0.367 0.000 1.084 351 V CB -1.403 30.214 31.823 -0.342 0.000 0.676 351 V HN 0.396 nan 8.190 nan 0.000 0.469 352 A N 0.403 123.125 122.820 -0.164 0.000 1.975 352 A HA 0.028 4.349 4.320 0.002 0.000 0.215 352 A C 2.106 179.660 177.584 -0.050 0.000 1.170 352 A CA 1.425 53.402 52.037 -0.100 0.000 0.656 352 A CB -0.455 18.489 19.000 -0.094 0.000 0.821 352 A HN 0.636 nan 8.150 nan 0.000 0.449 353 N N -0.445 118.232 118.700 -0.039 0.000 2.348 353 N HA 0.184 4.925 4.740 0.002 0.000 0.183 353 N C 0.602 176.154 175.510 0.070 0.000 1.094 353 N CA 0.565 53.648 53.050 0.055 0.000 0.885 353 N CB 0.238 38.762 38.487 0.062 0.000 1.065 353 N HN 0.374 nan 8.380 nan 0.000 0.472 354 A N 1.180 123.987 122.820 -0.021 0.000 2.440 354 A HA 0.531 4.852 4.320 0.002 0.000 0.251 354 A C 0.951 178.571 177.584 0.059 0.000 1.089 354 A CA 0.605 52.631 52.037 -0.019 0.000 0.779 354 A CB -0.152 18.891 19.000 0.071 0.000 1.022 354 A HN 0.323 nan 8.150 nan 0.000 0.492 355 G N 0.563 109.429 108.800 0.110 0.000 2.699 355 G HA2 -0.004 3.957 3.960 0.002 0.000 0.686 355 G HA3 -0.004 3.957 3.960 0.002 0.000 0.686 355 G C -0.194 174.833 174.900 0.211 0.000 1.301 355 G CA -0.107 45.113 45.100 0.200 0.000 0.816 355 G HN 1.280 nan 8.290 nan 0.000 0.595 356 Q N 0.642 120.543 119.800 0.167 0.000 2.315 356 Q HA 0.373 4.714 4.340 0.002 0.000 0.289 356 Q C 1.554 177.598 176.000 0.074 0.000 1.044 356 Q CA 1.901 57.769 55.803 0.108 0.000 0.920 356 Q CB 0.014 28.800 28.738 0.081 0.000 1.214 356 Q HN 2.634 nan 8.270 nan 0.000 0.392 357 G N 4.086 112.904 108.800 0.030 0.000 2.194 357 G HA2 -0.216 3.745 3.960 0.002 0.000 0.236 357 G HA3 -0.216 3.745 3.960 0.002 0.000 0.236 357 G C 0.321 175.214 174.900 -0.011 0.000 0.987 357 G CA 0.198 45.300 45.100 0.004 0.000 0.635 357 G HN 0.708 nan 8.290 nan 0.000 0.520 358 N N 0.111 118.817 118.700 0.010 0.000 2.275 358 N HA 0.295 5.036 4.740 0.002 0.000 0.236 358 N C 0.612 176.064 175.510 -0.097 0.000 1.154 358 N CA -0.113 52.942 53.050 0.008 0.000 0.866 358 N CB 0.809 39.347 38.487 0.085 0.000 1.093 358 N HN 0.490 nan 8.380 nan 0.000 0.515 359 L N 0.000 121.059 121.223 -0.274 0.000 2.949 359 L HA 0.000 4.341 4.340 0.002 0.000 0.249 359 L CA 0.000 54.558 54.840 -0.470 0.000 0.813 359 L CB 0.000 41.781 42.059 -0.464 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502