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 1tyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGRLPACVVD CGTGYTKLGY AGNTEPQFII PSCIAIKEXX XXXXXXXXXX DATA SEQUENCE MKGVDDLDFF IGDEAIEKPT YATKWPIRHG IVEDWDLMER FMEQVIFKYL DATA SEQUENCE RAEPEDHYFL LTEPPLNTPE NREYTAEIMF ESFNVPGLYI AVQAVLALAA DATA SEQUENCE SWTSRQVGER TLTGTVIDSG DGVTHVIPVA EGYVIGSCIK HIPIAGRDIT DATA SEQUENCE YFIQQLLRDR EVGIPPEQSL ETAKAVKERY SYVCPDLVKE FNKYDTDGSK DATA SEQUENCE WIKQYTGINA ISKKEFSIDV GYERFLGPEI FFHPEFANPD FTQPISEVVD DATA SEQUENCE EVIQNCPIDV RRPLYKNIVL SGGSTMFRDF GRRLQRDLKR TVDARLKLSE DATA SEQUENCE ELXXXXXXPK PIDVQVITHH MQRYAVWFGG SMLASTPEFY QVCHTKKDYE DATA SEQUENCE EIGPSICRHN PVFGVMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.258 177.584 -0.543 0.000 1.274 2 A CA 0.000 51.379 52.037 -1.097 0.000 0.836 2 A CB 0.000 18.724 19.000 -0.461 0.000 0.831 3 G N 0.449 108.963 108.800 -0.478 0.000 2.666 3 G HA2 0.389 4.349 3.960 -0.001 0.000 0.207 3 G HA3 0.389 4.349 3.960 -0.001 0.000 0.207 3 G C 0.966 175.772 174.900 -0.157 0.000 1.481 3 G CA 0.340 45.292 45.100 -0.246 0.000 1.071 3 G HN 0.994 nan 8.290 nan 0.000 0.572 4 R N -1.244 119.189 120.500 -0.111 0.000 2.081 4 R HA 0.062 4.401 4.340 -0.001 0.000 0.235 4 R C 0.521 176.777 176.300 -0.074 0.000 1.131 4 R CA 0.670 56.720 56.100 -0.082 0.000 0.960 4 R CB -0.436 29.823 30.300 -0.069 0.000 0.856 4 R HN 0.315 nan 8.270 nan 0.000 0.436 5 L N 2.573 123.742 121.223 -0.089 0.000 2.334 5 L HA 0.464 4.803 4.340 -0.001 0.000 0.275 5 L C -1.989 174.910 176.870 0.047 0.000 1.036 5 L CA -2.501 52.299 54.840 -0.067 0.000 0.807 5 L CB 1.388 43.304 42.059 -0.238 0.000 1.231 5 L HN 0.142 nan 8.230 nan 0.000 0.438 6 P HA 0.248 nan 4.420 nan 0.000 0.276 6 P C -0.766 176.764 177.300 0.383 0.000 1.244 6 P CA -0.440 62.793 63.100 0.222 0.000 0.801 6 P CB 1.258 33.070 31.700 0.187 0.000 1.006 7 A N 1.528 124.512 122.820 0.273 0.000 2.346 7 A HA 0.314 4.633 4.320 -0.001 0.000 0.252 7 A C 0.190 177.750 177.584 -0.040 0.000 1.089 7 A CA -0.354 51.791 52.037 0.180 0.000 0.797 7 A CB -0.228 18.829 19.000 0.095 0.000 1.047 7 A HN 0.670 nan 8.150 nan 0.000 0.494 8 C N 0.607 119.673 119.300 -0.391 0.000 2.388 8 C HA 0.572 5.032 4.460 -0.001 0.000 0.362 8 C C 0.172 174.906 174.990 -0.427 0.000 1.266 8 C CA -0.444 58.160 59.018 -0.692 0.000 2.028 8 C CB 0.136 27.041 27.740 -1.392 0.000 2.440 8 C HN 0.538 nan 8.230 nan 0.000 0.547 9 V N 4.125 123.877 119.914 -0.270 0.000 2.444 9 V HA 0.572 4.692 4.120 -0.001 0.000 0.294 9 V C -0.439 175.698 176.094 0.071 0.000 1.022 9 V CA -0.290 61.882 62.300 -0.213 0.000 0.850 9 V CB 1.654 33.111 31.823 -0.610 0.000 0.992 9 V HN 0.705 nan 8.190 nan 0.000 0.426 10 V N 3.534 123.510 119.914 0.103 0.000 2.525 10 V HA 0.497 4.617 4.120 -0.001 0.000 0.299 10 V C -1.054 175.159 176.094 0.197 0.000 1.034 10 V CA -0.500 61.927 62.300 0.212 0.000 0.863 10 V CB 2.114 34.056 31.823 0.198 0.000 0.999 10 V HN 0.915 nan 8.190 nan 0.000 0.423 11 D N 3.557 124.117 120.400 0.267 0.000 2.454 11 D HA 0.360 5.000 4.640 -0.001 0.000 0.247 11 D C -0.617 175.790 176.300 0.179 0.000 1.129 11 D CA -0.119 54.010 54.000 0.214 0.000 0.877 11 D CB 1.122 42.091 40.800 0.281 0.000 1.082 11 D HN 0.518 nan 8.370 nan 0.000 0.537 12 C N 3.634 123.006 119.300 0.122 0.000 2.373 12 C HA 0.844 5.303 4.460 -0.001 0.000 0.354 12 C C 1.081 176.101 174.990 0.049 0.000 1.249 12 C CA -0.443 58.613 59.018 0.064 0.000 1.784 12 C CB -0.027 27.709 27.740 -0.007 0.000 2.408 12 C HN 0.657 nan 8.230 nan 0.000 0.542 13 G N 2.473 111.314 108.800 0.069 0.000 2.597 13 G HA2 0.463 4.422 3.960 -0.001 0.000 0.317 13 G HA3 0.463 4.422 3.960 -0.001 0.000 0.317 13 G C 0.747 175.673 174.900 0.045 0.000 1.230 13 G CA -0.134 45.017 45.100 0.085 0.000 0.996 13 G HN 0.571 nan 8.290 nan 0.000 0.490 14 T N 0.045 114.630 114.554 0.051 0.000 2.788 14 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 14 T C 2.196 176.919 174.700 0.039 0.000 1.044 14 T CA 1.927 64.034 62.100 0.012 0.000 1.139 14 T CB -0.139 68.718 68.868 -0.018 0.000 0.867 14 T HN 0.604 nan 8.240 nan 0.000 0.454 15 G N -1.150 107.697 108.800 0.078 0.000 2.727 15 G HA2 0.294 4.254 3.960 -0.001 0.000 0.203 15 G HA3 0.294 4.254 3.960 -0.001 0.000 0.203 15 G C -0.192 174.583 174.900 -0.209 0.000 1.117 15 G CA -0.188 44.906 45.100 -0.009 0.000 0.817 15 G HN 0.404 nan 8.290 nan 0.000 0.553 16 Y N 0.012 120.392 120.300 0.134 0.000 2.499 16 Y HA 0.629 5.179 4.550 -0.001 0.000 0.347 16 Y C -0.303 175.659 175.900 0.104 0.000 0.987 16 Y CA -0.937 57.240 58.100 0.130 0.000 1.044 16 Y CB 2.141 40.684 38.460 0.137 0.000 1.245 16 Y HN -0.198 nan 8.280 nan 0.000 0.461 17 T N 2.908 117.603 114.554 0.235 0.000 2.779 17 T HA 0.465 4.814 4.350 -0.001 0.000 0.280 17 T C -0.795 173.983 174.700 0.129 0.000 0.987 17 T CA -0.975 61.237 62.100 0.187 0.000 0.966 17 T CB 0.584 69.601 68.868 0.248 0.000 0.933 17 T HN 0.252 nan 8.240 nan 0.000 0.442 18 K N 3.482 123.947 120.400 0.109 0.000 2.265 18 K HA 0.662 4.982 4.320 -0.001 0.000 0.267 18 K C -0.574 176.039 176.600 0.021 0.000 0.994 18 K CA -0.545 55.694 56.287 -0.080 0.000 0.860 18 K CB 0.673 33.106 32.500 -0.112 0.000 1.099 18 K HN 0.542 nan 8.250 nan 0.000 0.448 19 L N -0.774 120.386 121.223 -0.105 0.000 2.371 19 L HA 1.013 5.353 4.340 -0.001 0.000 0.262 19 L C 0.056 176.964 176.870 0.063 0.000 1.006 19 L CA -0.747 54.164 54.840 0.117 0.000 0.818 19 L CB 2.407 44.496 42.059 0.052 0.000 1.354 19 L HN 0.595 nan 8.230 nan 0.000 0.415 20 G N 0.006 108.971 108.800 0.274 0.000 2.364 20 G HA2 0.375 4.335 3.960 -0.001 0.000 0.286 20 G HA3 0.375 4.335 3.960 -0.001 0.000 0.286 20 G C -2.367 172.578 174.900 0.074 0.000 1.241 20 G CA -0.664 44.577 45.100 0.236 0.000 0.887 20 G HN 0.528 nan 8.290 nan 0.000 0.484 21 Y N 0.627 121.114 120.300 0.313 0.000 2.468 21 Y HA 0.654 5.204 4.550 -0.001 0.000 0.342 21 Y C 0.895 176.848 175.900 0.088 0.000 1.021 21 Y CA 0.004 58.181 58.100 0.129 0.000 1.079 21 Y CB 2.150 40.660 38.460 0.083 0.000 1.226 21 Y HN 0.794 nan 8.280 nan 0.000 0.460 22 A N 1.417 124.283 122.820 0.076 0.000 2.540 22 A HA 0.423 4.743 4.320 -0.001 0.000 0.239 22 A C 1.272 178.859 177.584 0.004 0.000 1.061 22 A CA 1.124 53.103 52.037 -0.097 0.000 0.758 22 A CB -0.874 18.022 19.000 -0.173 0.000 0.991 22 A HN 1.449 nan 8.150 nan 0.000 0.502 23 G N 2.187 110.958 108.800 -0.048 0.000 2.376 23 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.208 23 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.208 23 G C 0.304 175.254 174.900 0.083 0.000 1.032 23 G CA 0.041 45.148 45.100 0.011 0.000 0.641 23 G HN 0.801 nan 8.290 nan 0.000 0.503 24 N N 0.803 119.610 118.700 0.178 0.000 2.444 24 N HA 0.363 5.103 4.740 -0.001 0.000 0.255 24 N C 1.034 176.764 175.510 0.367 0.000 1.255 24 N CA 0.889 54.094 53.050 0.259 0.000 0.933 24 N CB 0.987 39.660 38.487 0.311 0.000 1.143 24 N HN 0.177 nan 8.380 nan 0.000 0.453 25 T N -0.114 114.644 114.554 0.340 0.000 3.035 25 T HA -0.020 4.329 4.350 -0.001 0.000 0.259 25 T C 0.364 175.349 174.700 0.474 0.000 1.078 25 T CA 0.770 63.147 62.100 0.462 0.000 1.132 25 T CB 0.142 69.182 68.868 0.287 0.000 0.900 25 T HN 0.638 nan 8.240 nan 0.000 0.480 26 E N 1.013 121.358 120.200 0.240 0.000 2.369 26 E HA 0.505 4.854 4.350 -0.001 0.000 0.270 26 E C -3.252 173.023 176.600 -0.540 0.000 0.909 26 E CA -2.914 53.473 56.400 -0.021 0.000 0.775 26 E CB 1.473 31.148 29.700 -0.043 0.000 1.270 26 E HN -0.094 nan 8.360 nan 0.000 0.445 27 P HA 0.064 nan 4.420 nan 0.000 0.272 27 P C -0.139 176.713 177.300 -0.746 0.000 1.223 27 P CA -0.224 61.919 63.100 -1.594 0.000 0.784 27 P CB 0.646 31.374 31.700 -1.620 0.000 0.923 28 Q N 0.231 119.731 119.800 -0.499 0.000 2.331 28 Q HA 0.205 4.544 4.340 -0.001 0.000 0.203 28 Q C -0.388 175.166 176.000 -0.743 0.000 0.944 28 Q CA 1.234 56.767 55.803 -0.450 0.000 0.892 28 Q CB -0.149 28.468 28.738 -0.201 0.000 0.983 28 Q HN 0.448 nan 8.270 nan 0.000 0.482 29 F N -0.997 118.786 119.950 -0.279 0.000 2.596 29 F HA 0.443 4.969 4.527 -0.001 0.000 0.311 29 F C -1.003 174.623 175.800 -0.291 0.000 1.116 29 F CA -1.144 56.727 58.000 -0.215 0.000 0.957 29 F CB 1.435 40.346 39.000 -0.148 0.000 1.250 29 F HN -0.328 nan 8.300 nan 0.000 0.444 30 I N 5.039 125.583 120.570 -0.043 0.000 2.448 30 I HA 0.519 4.688 4.170 -0.001 0.000 0.281 30 I C -0.527 175.656 176.117 0.110 0.000 1.027 30 I CA -0.453 60.818 61.300 -0.048 0.000 1.111 30 I CB 1.285 39.216 38.000 -0.114 0.000 1.236 30 I HN 0.470 nan 8.210 nan 0.000 0.452 31 I N 3.432 124.077 120.570 0.124 0.000 2.828 31 I HA 0.765 4.935 4.170 -0.001 0.000 0.302 31 I C -2.813 173.383 176.117 0.130 0.000 1.101 31 I CA -2.731 58.634 61.300 0.108 0.000 1.031 31 I CB 2.381 40.331 38.000 -0.082 0.000 1.231 31 I HN 0.158 nan 8.210 nan 0.000 0.427 32 P HA 0.077 nan 4.420 nan 0.000 0.265 32 P C -0.336 176.919 177.300 -0.075 0.000 1.193 32 P CA 0.097 63.102 63.100 -0.158 0.000 0.765 32 P CB 0.611 32.241 31.700 -0.117 0.000 0.823 33 S N 1.781 117.430 115.700 -0.085 0.000 3.544 33 S HA 0.122 4.592 4.470 -0.001 0.000 0.227 33 S C 0.621 174.954 174.600 -0.445 0.000 1.387 33 S CA -0.344 57.722 58.200 -0.223 0.000 1.182 33 S CB -1.339 61.748 63.200 -0.189 0.000 1.243 33 S HN 0.555 nan 8.310 nan 0.000 0.467 34 C N 0.078 119.075 119.300 -0.506 0.000 2.719 34 C HA 0.901 5.360 4.460 -0.001 0.000 0.327 34 C C -0.368 174.451 174.990 -0.285 0.000 1.238 34 C CA -1.419 57.081 59.018 -0.864 0.000 1.727 34 C CB 0.553 27.192 27.740 -1.835 0.000 2.256 34 C HN 0.560 nan 8.230 nan 0.000 0.489 35 I N 1.233 121.627 120.570 -0.292 0.000 2.607 35 I HA 0.662 4.832 4.170 -0.001 0.000 0.290 35 I C -0.443 175.649 176.117 -0.042 0.000 1.129 35 I CA -0.471 60.809 61.300 -0.034 0.000 1.042 35 I CB 1.803 39.819 38.000 0.026 0.000 1.242 35 I HN 1.158 nan 8.210 nan 0.000 0.421 36 A N 8.447 131.319 122.820 0.087 0.000 2.276 36 A HA 0.791 5.111 4.320 -0.001 0.000 0.316 36 A C -0.535 177.246 177.584 0.329 0.000 1.229 36 A CA -0.581 51.557 52.037 0.168 0.000 0.851 36 A CB 0.563 19.663 19.000 0.166 0.000 1.165 36 A HN 0.756 nan 8.150 nan 0.000 0.513 37 I N -1.110 119.662 120.570 0.336 0.000 3.067 37 I HA 0.619 4.788 4.170 -0.001 0.000 0.312 37 I C -0.501 175.803 176.117 0.311 0.000 1.073 37 I CA -1.319 60.207 61.300 0.376 0.000 1.016 37 I CB 1.768 39.865 38.000 0.162 0.000 1.227 37 I HN 0.220 nan 8.210 nan 0.000 0.456 38 K N 2.772 123.262 120.400 0.149 0.000 2.339 38 K HA 0.366 4.686 4.320 -0.001 0.000 0.286 38 K C -0.564 176.018 176.600 -0.030 0.000 1.050 38 K CA 0.234 56.462 56.287 -0.098 0.000 0.956 38 K CB 0.541 32.960 32.500 -0.136 0.000 0.990 38 K HN 0.920 nan 8.250 nan 0.000 0.475 53 K N 0.456 120.860 120.400 0.007 0.000 2.106 53 K HA 1.021 5.340 4.320 -0.001 0.000 0.246 53 K C 1.562 178.167 176.600 0.007 0.000 0.987 53 K CA 0.430 56.720 56.287 0.005 0.000 0.904 53 K CB 1.017 33.519 32.500 0.003 0.000 1.071 53 K HN 2.879 nan 8.250 nan 0.000 0.453 54 G N -1.166 107.637 108.800 0.005 0.000 2.523 54 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.271 54 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.271 54 G C 0.690 175.594 174.900 0.007 0.000 1.146 54 G CA 1.803 46.906 45.100 0.004 0.000 0.961 54 G HN 2.118 nan 8.290 nan 0.000 0.549 55 V N -2.349 117.570 119.914 0.009 0.000 2.915 55 V HA 0.483 4.602 4.120 -0.001 0.000 0.364 55 V C 1.005 177.118 176.094 0.031 0.000 1.354 55 V CA 0.977 63.285 62.300 0.013 0.000 1.213 55 V CB 0.675 32.497 31.823 -0.002 0.000 1.268 55 V HN 0.465 nan 8.190 nan 0.000 0.557 56 D N 2.338 122.760 120.400 0.037 0.000 2.309 56 D HA -0.176 4.463 4.640 -0.001 0.000 0.212 56 D C 1.754 178.112 176.300 0.097 0.000 0.968 56 D CA 1.760 55.795 54.000 0.057 0.000 0.882 56 D CB -0.010 40.815 40.800 0.042 0.000 0.918 56 D HN 0.840 nan 8.370 nan 0.000 0.503 57 D N 0.399 120.853 120.400 0.091 0.000 2.310 57 D HA -0.129 4.511 4.640 -0.001 0.000 0.212 57 D C 1.853 178.317 176.300 0.274 0.000 0.965 57 D CA 0.339 54.413 54.000 0.124 0.000 0.879 57 D CB -0.158 40.685 40.800 0.071 0.000 0.921 57 D HN 0.292 nan 8.370 nan 0.000 0.510 58 L N 0.101 121.446 121.223 0.203 0.000 2.554 58 L HA 0.095 4.435 4.340 -0.001 0.000 0.225 58 L C 0.663 177.482 176.870 -0.085 0.000 1.104 58 L CA -0.064 54.854 54.840 0.130 0.000 0.866 58 L CB 0.111 42.157 42.059 -0.022 0.000 1.047 58 L HN -0.170 nan 8.230 nan 0.000 0.468 59 D N 1.468 121.917 120.400 0.081 0.000 2.470 59 D HA 0.251 4.890 4.640 -0.001 0.000 0.226 59 D C -0.665 175.753 176.300 0.196 0.000 1.196 59 D CA -0.020 54.006 54.000 0.043 0.000 0.979 59 D CB -0.211 40.694 40.800 0.176 0.000 1.059 59 D HN 0.071 nan 8.370 nan 0.000 0.515 60 F N 0.537 120.322 119.950 -0.275 0.000 2.741 60 F HA 0.650 5.177 4.527 -0.001 0.000 0.311 60 F C -1.922 173.450 175.800 -0.713 0.000 1.149 60 F CA -1.439 56.396 58.000 -0.274 0.000 0.930 60 F CB 0.798 39.752 39.000 -0.077 0.000 1.312 60 F HN -0.138 nan 8.300 nan 0.000 0.450 61 F N 2.095 122.038 119.950 -0.011 0.000 2.603 61 F HA 0.816 5.342 4.527 -0.001 0.000 0.317 61 F C -0.112 175.728 175.800 0.067 0.000 1.066 61 F CA -1.088 56.857 58.000 -0.092 0.000 0.941 61 F CB 2.300 41.156 39.000 -0.240 0.000 1.291 61 F HN 0.749 nan 8.300 nan 0.000 0.472 62 I N -1.028 119.661 120.570 0.199 0.000 3.145 62 I HA 1.010 5.179 4.170 -0.001 0.000 0.313 62 I C 0.281 176.402 176.117 0.006 0.000 1.122 62 I CA -0.741 60.606 61.300 0.079 0.000 0.987 62 I CB 1.741 39.662 38.000 -0.131 0.000 1.236 62 I HN 0.861 nan 8.210 nan 0.000 0.453 63 G N 2.228 111.010 108.800 -0.029 0.000 2.539 63 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.256 63 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.256 63 G C 0.231 175.116 174.900 -0.024 0.000 1.233 63 G CA 0.556 45.622 45.100 -0.056 0.000 0.936 63 G HN 0.841 nan 8.290 nan 0.000 0.571 64 D N 0.792 121.201 120.400 0.015 0.000 2.144 64 D HA -0.060 4.580 4.640 -0.001 0.000 0.199 64 D C 2.191 178.498 176.300 0.012 0.000 0.984 64 D CA 1.572 55.592 54.000 0.033 0.000 0.834 64 D CB -0.140 40.699 40.800 0.064 0.000 0.955 64 D HN 0.697 nan 8.370 nan 0.000 0.465 65 E N 0.136 120.348 120.200 0.019 0.000 2.463 65 E HA -0.038 4.312 4.350 -0.001 0.000 0.201 65 E C 1.245 177.800 176.600 -0.074 0.000 1.045 65 E CA 0.311 56.686 56.400 -0.042 0.000 0.872 65 E CB 0.142 29.848 29.700 0.009 0.000 0.797 65 E HN 0.160 nan 8.360 nan 0.000 0.538 66 A N -0.123 122.689 122.820 -0.013 0.000 2.508 66 A HA 0.243 4.562 4.320 -0.001 0.000 0.257 66 A C 1.568 179.133 177.584 -0.032 0.000 1.226 66 A CA -0.313 51.719 52.037 -0.009 0.000 0.947 66 A CB 0.256 19.271 19.000 0.025 0.000 1.079 66 A HN 0.101 nan 8.150 nan 0.000 0.531 67 I N -0.112 120.447 120.570 -0.018 0.000 2.429 67 I HA -0.047 4.123 4.170 -0.001 0.000 0.247 67 I C 0.857 177.004 176.117 0.048 0.000 1.099 67 I CA 0.903 62.219 61.300 0.027 0.000 1.422 67 I CB 0.248 38.285 38.000 0.062 0.000 1.112 67 I HN 0.376 nan 8.210 nan 0.000 0.430 68 E N 0.794 121.008 120.200 0.025 0.000 2.723 68 E HA 0.193 4.542 4.350 -0.001 0.000 0.219 68 E C -0.386 176.220 176.600 0.011 0.000 1.060 68 E CA -0.243 56.174 56.400 0.028 0.000 1.291 68 E CB -0.204 29.512 29.700 0.027 0.000 1.265 68 E HN -0.068 nan 8.360 nan 0.000 0.438 69 K N 1.930 122.343 120.400 0.022 0.000 2.267 69 K HA 0.183 4.503 4.320 -0.001 0.000 0.282 69 K C -1.782 174.898 176.600 0.132 0.000 1.078 69 K CA -2.068 54.243 56.287 0.040 0.000 0.903 69 K CB 1.182 33.689 32.500 0.012 0.000 1.111 69 K HN -0.002 nan 8.250 nan 0.000 0.475 70 P HA -0.226 nan 4.420 nan 0.000 0.218 70 P C 1.064 178.417 177.300 0.088 0.000 1.165 70 P CA 1.673 64.821 63.100 0.080 0.000 0.922 70 P CB 0.272 32.006 31.700 0.056 0.000 0.794 71 T N -3.101 111.525 114.554 0.119 0.000 3.206 71 T HA 0.134 4.484 4.350 -0.001 0.000 0.253 71 T C -0.542 174.050 174.700 -0.179 0.000 1.042 71 T CA -0.279 61.803 62.100 -0.030 0.000 0.931 71 T CB -0.722 68.079 68.868 -0.110 0.000 1.029 71 T HN -0.123 nan 8.240 nan 0.000 0.564 72 Y N 0.770 121.104 120.300 0.056 0.000 2.391 72 Y HA 0.666 5.216 4.550 -0.001 0.000 0.341 72 Y C 0.185 176.122 175.900 0.061 0.000 0.965 72 Y CA -1.596 56.552 58.100 0.079 0.000 1.067 72 Y CB 1.643 40.181 38.460 0.130 0.000 1.199 72 Y HN 0.140 nan 8.280 nan 0.000 0.450 73 A N 2.411 125.342 122.820 0.184 0.000 2.354 73 A HA 0.487 4.806 4.320 -0.001 0.000 0.281 73 A C 0.016 177.672 177.584 0.119 0.000 1.174 73 A CA -0.348 51.763 52.037 0.122 0.000 0.828 73 A CB -0.161 18.887 19.000 0.079 0.000 1.099 73 A HN 0.705 nan 8.150 nan 0.000 0.516 74 T N 3.944 118.554 114.554 0.094 0.000 2.869 74 T HA 0.394 4.743 4.350 -0.001 0.000 0.295 74 T C 0.049 174.744 174.700 -0.008 0.000 0.987 74 T CA 0.030 62.141 62.100 0.019 0.000 1.109 74 T CB 0.372 69.273 68.868 0.054 0.000 0.932 74 T HN 0.650 nan 8.240 nan 0.000 0.518 75 K N 1.706 121.990 120.400 -0.193 0.000 2.482 75 K HA 0.439 4.758 4.320 -0.001 0.000 0.257 75 K C -1.583 174.737 176.600 -0.467 0.000 0.969 75 K CA -0.881 55.324 56.287 -0.137 0.000 0.842 75 K CB 2.255 34.718 32.500 -0.063 0.000 1.359 75 K HN 0.521 nan 8.250 nan 0.000 0.441 76 W N 1.799 123.040 121.300 -0.098 0.000 2.466 76 W HA 0.331 4.990 4.660 -0.000 0.000 0.303 76 W C -2.069 174.337 176.519 -0.188 0.000 0.999 76 W CA -1.719 55.534 57.345 -0.154 0.000 1.437 76 W CB 0.991 30.362 29.460 -0.148 0.000 1.274 76 W HN 0.500 nan 8.180 nan 0.000 0.417 77 P HA -0.076 nan 4.420 nan 0.000 0.228 77 P C -0.035 177.133 177.300 -0.219 0.000 1.151 77 P CA 1.339 64.314 63.100 -0.210 0.000 0.770 77 P CB 0.431 31.942 31.700 -0.314 0.000 0.786 78 I N -0.928 119.552 120.570 -0.149 0.000 2.418 78 I HA 0.543 4.712 4.170 -0.001 0.000 0.287 78 I C 0.535 176.592 176.117 -0.100 0.000 1.008 78 I CA -0.889 60.327 61.300 -0.140 0.000 1.104 78 I CB 1.929 39.840 38.000 -0.148 0.000 1.264 78 I HN -0.329 nan 8.210 nan 0.000 0.438 79 R N 3.509 123.943 120.500 -0.111 0.000 2.562 79 R HA 0.463 4.803 4.340 -0.001 0.000 0.298 79 R C 0.281 176.495 176.300 -0.144 0.000 0.961 79 R CA -0.666 55.301 56.100 -0.220 0.000 0.881 79 R CB 0.318 30.524 30.300 -0.157 0.000 1.159 79 R HN 0.839 nan 8.270 nan 0.000 0.450 80 H N 0.741 119.819 119.070 0.013 0.000 2.655 80 H HA -0.233 4.322 4.556 -0.001 0.000 0.313 80 H C 1.399 176.758 175.328 0.053 0.000 1.141 80 H CA 1.810 57.891 56.048 0.056 0.000 1.138 80 H CB -1.568 28.229 29.762 0.058 0.000 1.446 80 H HN 2.071 nan 8.280 nan 0.000 0.415 81 G N -0.507 108.334 108.800 0.068 0.000 2.189 81 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.267 81 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.267 81 G C 0.316 175.231 174.900 0.025 0.000 0.975 81 G CA 0.564 45.692 45.100 0.045 0.000 0.644 81 G HN 0.565 nan 8.290 nan 0.000 0.537 82 I N 0.622 121.211 120.570 0.031 0.000 2.474 82 I HA 0.385 4.555 4.170 -0.001 0.000 0.294 82 I C 0.723 176.790 176.117 -0.083 0.000 1.005 82 I CA -1.351 59.958 61.300 0.014 0.000 1.113 82 I CB 2.180 40.228 38.000 0.080 0.000 1.289 82 I HN -0.140 nan 8.210 nan 0.000 0.436 83 V N 6.351 126.141 119.914 -0.206 0.000 2.493 83 V HA -0.022 4.097 4.120 -0.001 0.000 0.292 83 V C 1.046 176.884 176.094 -0.428 0.000 1.016 83 V CA 0.440 62.435 62.300 -0.508 0.000 1.097 83 V CB 0.210 31.310 31.823 -1.205 0.000 0.947 83 V HN 0.751 nan 8.190 nan 0.000 0.479 84 E N 2.077 122.080 120.200 -0.328 0.000 2.340 84 E HA 0.088 4.437 4.350 -0.001 0.000 0.198 84 E C 0.351 176.822 176.600 -0.216 0.000 0.961 84 E CA 0.288 56.583 56.400 -0.175 0.000 0.905 84 E CB 0.416 30.070 29.700 -0.076 0.000 0.884 84 E HN 0.738 nan 8.360 nan 0.000 0.491 85 D N -0.874 119.328 120.400 -0.331 0.000 2.469 85 D HA 0.086 4.725 4.640 -0.001 0.000 0.251 85 D C 0.039 176.138 176.300 -0.336 0.000 1.173 85 D CA -0.562 53.298 54.000 -0.233 0.000 0.882 85 D CB 0.187 40.903 40.800 -0.140 0.000 1.129 85 D HN -0.137 nan 8.370 nan 0.000 0.549 86 W N 2.152 123.417 121.300 -0.059 0.000 2.436 86 W HA -0.047 4.612 4.660 -0.001 0.000 0.284 86 W C 1.734 178.215 176.519 -0.063 0.000 1.225 86 W CA 0.129 57.436 57.345 -0.063 0.000 1.271 86 W CB 0.189 29.581 29.460 -0.112 0.000 1.114 86 W HN 0.374 nan 8.180 nan 0.000 0.559 87 D N 0.139 120.595 120.400 0.093 0.000 2.088 87 D HA -0.171 4.468 4.640 -0.001 0.000 0.191 87 D C 2.141 178.416 176.300 -0.042 0.000 0.992 87 D CA 1.350 55.363 54.000 0.022 0.000 0.831 87 D CB -0.799 39.996 40.800 -0.008 0.000 0.973 87 D HN -0.052 nan 8.370 nan 0.000 0.447 88 L N 0.221 121.391 121.223 -0.089 0.000 2.079 88 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 88 L C 2.298 179.097 176.870 -0.119 0.000 1.081 88 L CA 1.187 55.939 54.840 -0.147 0.000 0.752 88 L CB -0.782 41.189 42.059 -0.147 0.000 0.896 88 L HN 0.083 nan 8.230 nan 0.000 0.433 89 M N -0.429 119.101 119.600 -0.116 0.000 2.099 89 M HA -0.202 4.278 4.480 -0.001 0.000 0.262 89 M C 2.234 178.586 176.300 0.087 0.000 1.067 89 M CA 1.722 56.970 55.300 -0.088 0.000 1.124 89 M CB -0.437 32.021 32.600 -0.237 0.000 1.353 89 M HN 0.323 nan 8.290 nan 0.000 0.410 90 E N -0.380 119.889 120.200 0.115 0.000 2.118 90 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 90 E C 2.007 178.731 176.600 0.206 0.000 0.992 90 E CA 1.380 57.894 56.400 0.189 0.000 0.804 90 E CB -0.014 29.763 29.700 0.130 0.000 0.741 90 E HN 0.572 nan 8.360 nan 0.000 0.458 91 R N -0.647 119.880 120.500 0.046 0.000 2.115 91 R HA -0.068 4.272 4.340 -0.001 0.000 0.226 91 R C 2.263 178.597 176.300 0.057 0.000 1.100 91 R CA 1.027 57.096 56.100 -0.052 0.000 0.980 91 R CB -0.398 29.537 30.300 -0.609 0.000 0.875 91 R HN 0.219 nan 8.270 nan 0.000 0.445 92 F N 1.488 121.378 119.950 -0.101 0.000 2.095 92 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 92 F C 2.190 178.023 175.800 0.056 0.000 1.104 92 F CA 1.511 59.498 58.000 -0.021 0.000 1.232 92 F CB 0.010 38.959 39.000 -0.085 0.000 0.987 92 F HN -0.100 nan 8.300 nan 0.000 0.475 93 M N 0.016 119.757 119.600 0.235 0.000 2.374 93 M HA -0.168 4.312 4.480 -0.001 0.000 0.264 93 M C 2.006 178.274 176.300 -0.053 0.000 1.067 93 M CA 1.304 56.647 55.300 0.072 0.000 1.103 93 M CB -1.134 31.543 32.600 0.128 0.000 1.402 93 M HN 0.304 nan 8.290 nan 0.000 0.444 94 E N -0.042 120.290 120.200 0.221 0.000 2.038 94 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 94 E C 2.018 178.751 176.600 0.223 0.000 1.000 94 E CA 1.275 57.880 56.400 0.342 0.000 0.803 94 E CB -0.026 29.953 29.700 0.466 0.000 0.750 94 E HN 0.574 nan 8.360 nan 0.000 0.448 95 Q N -0.092 119.800 119.800 0.154 0.000 2.245 95 Q HA -0.074 4.265 4.340 -0.001 0.000 0.201 95 Q C 2.239 178.267 176.000 0.046 0.000 0.955 95 Q CA 0.483 56.330 55.803 0.073 0.000 0.870 95 Q CB 0.311 29.087 28.738 0.064 0.000 0.945 95 Q HN 0.131 nan 8.270 nan 0.000 0.461 96 V N 0.900 120.748 119.914 -0.110 0.000 2.287 96 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 96 V C 2.010 178.028 176.094 -0.128 0.000 1.053 96 V CA 1.708 63.909 62.300 -0.167 0.000 1.027 96 V CB -0.298 31.406 31.823 -0.198 0.000 0.646 96 V HN 0.348 nan 8.190 nan 0.000 0.447 97 I N -1.566 118.891 120.570 -0.189 0.000 2.206 97 I HA -0.136 4.033 4.170 -0.001 0.000 0.239 97 I C 2.093 178.003 176.117 -0.344 0.000 1.078 97 I CA 1.650 62.757 61.300 -0.321 0.000 1.367 97 I CB -0.299 37.340 38.000 -0.602 0.000 1.078 97 I HN 0.206 nan 8.210 nan 0.000 0.413 98 F N 0.629 120.522 119.950 -0.094 0.000 2.615 98 F HA 0.010 4.536 4.527 -0.001 0.000 0.297 98 F C 2.378 178.108 175.800 -0.118 0.000 1.124 98 F CA 0.812 58.770 58.000 -0.070 0.000 1.451 98 F CB -0.112 38.862 39.000 -0.042 0.000 1.103 98 F HN -0.074 nan 8.300 nan 0.000 0.569 99 K N -1.165 119.215 120.400 -0.033 0.000 2.225 99 K HA 0.017 4.337 4.320 -0.001 0.000 0.204 99 K C 1.602 177.919 176.600 -0.472 0.000 1.047 99 K CA 0.680 56.806 56.287 -0.268 0.000 0.970 99 K CB -0.183 32.081 32.500 -0.394 0.000 0.939 99 K HN 0.082 nan 8.250 nan 0.000 0.472 100 Y N 0.874 120.985 120.300 -0.315 0.000 2.230 100 Y HA 0.078 4.628 4.550 -0.001 0.000 0.294 100 Y C 1.985 177.665 175.900 -0.366 0.000 1.120 100 Y CA 0.759 58.500 58.100 -0.599 0.000 1.129 100 Y CB 0.026 37.885 38.460 -1.001 0.000 1.040 100 Y HN -0.073 nan 8.280 nan 0.000 0.519 101 L N -0.642 120.525 121.223 -0.093 0.000 2.179 101 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 101 L C 0.569 177.497 176.870 0.096 0.000 1.096 101 L CA 0.700 55.542 54.840 0.004 0.000 0.779 101 L CB -0.307 41.625 42.059 -0.211 0.000 0.922 101 L HN 0.166 nan 8.230 nan 0.000 0.443 102 R N -0.413 120.080 120.500 -0.012 0.000 3.422 102 R HA -0.145 4.195 4.340 -0.001 0.000 0.267 102 R C -0.204 176.110 176.300 0.024 0.000 1.074 102 R CA 0.311 56.419 56.100 0.014 0.000 0.718 102 R CB -1.966 28.370 30.300 0.061 0.000 1.157 102 R HN 0.369 nan 8.270 nan 0.000 0.440 103 A N 1.041 123.802 122.820 -0.097 0.000 2.324 103 A HA 0.451 4.770 4.320 -0.001 0.000 0.330 103 A C -0.040 177.464 177.584 -0.133 0.000 1.165 103 A CA -0.624 51.338 52.037 -0.124 0.000 0.813 103 A CB 1.354 20.064 19.000 -0.483 0.000 1.197 103 A HN 0.211 nan 8.150 nan 0.000 0.484 104 E N 3.976 124.242 120.200 0.109 0.000 2.029 104 E HA 0.190 4.539 4.350 -0.001 0.000 0.276 104 E C -1.559 175.162 176.600 0.202 0.000 1.163 104 E CA -2.314 54.163 56.400 0.128 0.000 0.909 104 E CB 0.590 30.409 29.700 0.199 0.000 1.046 104 E HN 0.355 nan 8.360 nan 0.000 0.406 105 P HA -0.216 nan 4.420 nan 0.000 0.219 105 P C 0.148 177.622 177.300 0.291 0.000 1.144 105 P CA 1.330 64.550 63.100 0.200 0.000 0.806 105 P CB 0.377 32.074 31.700 -0.005 0.000 0.771 106 E N -0.751 119.593 120.200 0.240 0.000 2.481 106 E HA -0.047 4.303 4.350 -0.001 0.000 0.195 106 E C 0.858 177.581 176.600 0.206 0.000 1.047 106 E CA 0.286 56.810 56.400 0.207 0.000 0.867 106 E CB -0.107 29.698 29.700 0.174 0.000 0.858 106 E HN 0.309 nan 8.360 nan 0.000 0.513 107 D N -0.487 120.054 120.400 0.235 0.000 2.369 107 D HA 0.063 4.702 4.640 -0.001 0.000 0.211 107 D C 0.040 176.367 176.300 0.045 0.000 1.077 107 D CA 0.348 54.417 54.000 0.115 0.000 0.842 107 D CB 0.418 41.223 40.800 0.008 0.000 0.947 107 D HN 0.216 nan 8.370 nan 0.000 0.509 108 H N -0.265 118.952 119.070 0.246 0.000 2.600 108 H HA 0.192 4.747 4.556 -0.001 0.000 0.357 108 H C -0.587 174.950 175.328 0.349 0.000 1.106 108 H CA -0.646 55.552 56.048 0.249 0.000 1.193 108 H CB 1.383 31.160 29.762 0.026 0.000 1.594 108 H HN -0.127 nan 8.280 nan 0.000 0.526 109 Y N 1.042 121.525 120.300 0.305 0.000 2.326 109 Y HA 0.123 4.672 4.550 -0.001 0.000 0.333 109 Y C -0.007 176.028 175.900 0.225 0.000 1.240 109 Y CA 0.400 58.679 58.100 0.299 0.000 1.365 109 Y CB 0.484 39.074 38.460 0.218 0.000 1.289 109 Y HN 0.406 nan 8.280 nan 0.000 0.548 110 F N 2.167 122.260 119.950 0.238 0.000 2.546 110 F HA 0.556 5.083 4.527 -0.001 0.000 0.320 110 F C -0.781 175.168 175.800 0.250 0.000 1.076 110 F CA -0.971 57.120 58.000 0.151 0.000 0.928 110 F CB 1.664 40.669 39.000 0.008 0.000 1.189 110 F HN 0.175 nan 8.300 nan 0.000 0.465 111 L N 4.946 126.358 121.223 0.315 0.000 2.376 111 L HA 0.655 4.994 4.340 -0.001 0.000 0.275 111 L C -1.736 175.252 176.870 0.196 0.000 0.987 111 L CA -0.338 54.676 54.840 0.290 0.000 0.828 111 L CB 1.103 43.188 42.059 0.043 0.000 1.249 111 L HN 0.559 nan 8.230 nan 0.000 0.409 112 L N 3.324 124.671 121.223 0.206 0.000 2.319 112 L HA 0.685 5.024 4.340 -0.001 0.000 0.267 112 L C 0.126 177.061 176.870 0.107 0.000 1.011 112 L CA -0.685 54.242 54.840 0.146 0.000 0.818 112 L CB 2.366 44.507 42.059 0.137 0.000 1.316 112 L HN 0.627 nan 8.230 nan 0.000 0.432 113 T N -1.586 113.020 114.554 0.088 0.000 2.950 113 T HA 0.711 5.060 4.350 -0.001 0.000 0.288 113 T C -0.731 174.003 174.700 0.056 0.000 1.035 113 T CA -0.690 61.447 62.100 0.062 0.000 1.028 113 T CB 2.250 71.155 68.868 0.061 0.000 1.109 113 T HN 0.783 nan 8.240 nan 0.000 0.514 114 E N 0.113 120.335 120.200 0.037 0.000 2.390 114 E HA 0.609 4.959 4.350 -0.001 0.000 0.277 114 E C -3.327 173.282 176.600 0.015 0.000 0.939 114 E CA -2.473 53.949 56.400 0.036 0.000 0.769 114 E CB 1.719 31.444 29.700 0.041 0.000 1.251 114 E HN 0.333 nan 8.360 nan 0.000 0.450 115 P HA 0.224 nan 4.420 nan 0.000 0.276 115 P C -2.196 175.090 177.300 -0.024 0.000 1.252 115 P CA -1.443 61.637 63.100 -0.034 0.000 0.802 115 P CB 0.518 32.195 31.700 -0.038 0.000 1.035 116 P HA -0.059 nan 4.420 nan 0.000 0.217 116 P C 0.839 178.146 177.300 0.012 0.000 1.150 116 P CA 1.396 64.485 63.100 -0.017 0.000 0.832 116 P CB -0.168 31.508 31.700 -0.041 0.000 0.787 117 L N -1.608 119.623 121.223 0.014 0.000 2.675 117 L HA 0.052 4.391 4.340 -0.001 0.000 0.239 117 L C 0.769 177.670 176.870 0.050 0.000 1.151 117 L CA -0.205 54.662 54.840 0.046 0.000 0.905 117 L CB -1.281 40.821 42.059 0.072 0.000 1.057 117 L HN -0.023 nan 8.230 nan 0.000 0.435 118 N N 1.057 119.786 118.700 0.047 0.000 2.497 118 N HA 0.052 4.792 4.740 -0.001 0.000 0.271 118 N C 0.268 175.813 175.510 0.057 0.000 1.142 118 N CA -0.044 53.046 53.050 0.067 0.000 0.965 118 N CB 0.821 39.350 38.487 0.070 0.000 1.077 118 N HN 0.107 nan 8.380 nan 0.000 0.462 119 T N 1.207 115.799 114.554 0.063 0.000 2.882 119 T HA 0.318 4.667 4.350 -0.001 0.000 0.287 119 T C -1.642 173.055 174.700 -0.006 0.000 1.014 119 T CA -1.406 60.710 62.100 0.027 0.000 1.049 119 T CB 1.471 70.354 68.868 0.024 0.000 1.001 119 T HN 0.395 nan 8.240 nan 0.000 0.525 120 P HA -0.030 nan 4.420 nan 0.000 0.223 120 P C 0.924 178.136 177.300 -0.147 0.000 1.151 120 P CA 0.886 63.951 63.100 -0.058 0.000 0.787 120 P CB 0.216 31.889 31.700 -0.046 0.000 0.788 121 E N 0.429 120.509 120.200 -0.200 0.000 2.047 121 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 121 E C 1.954 178.126 176.600 -0.714 0.000 0.987 121 E CA 1.305 57.435 56.400 -0.450 0.000 0.799 121 E CB -0.921 28.571 29.700 -0.346 0.000 0.752 121 E HN 0.402 nan 8.360 nan 0.000 0.449 122 N N 0.015 118.548 118.700 -0.279 0.000 2.223 122 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 122 N C 1.763 177.254 175.510 -0.031 0.000 1.016 122 N CA 0.454 53.493 53.050 -0.019 0.000 0.863 122 N CB -0.005 38.686 38.487 0.340 0.000 0.983 122 N HN 0.015 nan 8.380 nan 0.000 0.429 123 R N 1.185 121.649 120.500 -0.059 0.000 2.075 123 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 123 R C 1.740 178.014 176.300 -0.043 0.000 1.126 123 R CA 1.150 57.246 56.100 -0.006 0.000 0.963 123 R CB 0.018 30.314 30.300 -0.006 0.000 0.858 123 R HN 0.380 nan 8.270 nan 0.000 0.435 124 E N -0.626 119.472 120.200 -0.171 0.000 2.150 124 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 124 E C 1.679 178.241 176.600 -0.064 0.000 0.985 124 E CA 1.049 57.380 56.400 -0.116 0.000 0.814 124 E CB -0.065 29.513 29.700 -0.204 0.000 0.752 124 E HN 0.539 nan 8.360 nan 0.000 0.466 125 Y N 0.876 121.028 120.300 -0.245 0.000 2.242 125 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 125 Y C 2.729 178.459 175.900 -0.284 0.000 1.137 125 Y CA 0.757 58.563 58.100 -0.490 0.000 1.181 125 Y CB -0.068 37.631 38.460 -1.269 0.000 0.989 125 Y HN 0.022 nan 8.280 nan 0.000 0.527 126 T N -0.053 114.532 114.554 0.052 0.000 2.777 126 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 126 T C 2.153 176.900 174.700 0.078 0.000 1.040 126 T CA 1.136 63.347 62.100 0.185 0.000 1.141 126 T CB -0.450 68.553 68.868 0.225 0.000 0.868 126 T HN 0.450 nan 8.240 nan 0.000 0.444 127 A N 1.338 124.209 122.820 0.085 0.000 1.933 127 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 127 A C 2.203 179.828 177.584 0.068 0.000 1.175 127 A CA 1.860 53.960 52.037 0.106 0.000 0.628 127 A CB -0.590 18.610 19.000 0.333 0.000 0.814 127 A HN 0.620 nan 8.150 nan 0.000 0.444 128 E N -0.121 120.166 120.200 0.145 0.000 2.058 128 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 128 E C 1.890 178.500 176.600 0.018 0.000 0.997 128 E CA 1.442 57.932 56.400 0.150 0.000 0.801 128 E CB -0.234 29.552 29.700 0.144 0.000 0.746 128 E HN 0.655 nan 8.360 nan 0.000 0.450 129 I N 0.550 121.122 120.570 0.003 0.000 2.179 129 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 129 I C 2.548 178.606 176.117 -0.098 0.000 1.088 129 I CA 0.908 62.184 61.300 -0.040 0.000 1.357 129 I CB -0.190 37.867 38.000 0.094 0.000 1.051 129 I HN 0.271 nan 8.210 nan 0.000 0.409 130 M N -0.531 118.996 119.600 -0.121 0.000 2.132 130 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 130 M C 2.291 178.350 176.300 -0.402 0.000 1.065 130 M CA 1.962 57.102 55.300 -0.265 0.000 1.122 130 M CB -1.064 31.213 32.600 -0.538 0.000 1.365 130 M HN 0.138 nan 8.290 nan 0.000 0.411 131 F N 0.763 120.542 119.950 -0.285 0.000 2.220 131 F HA -0.017 4.509 4.527 -0.001 0.000 0.290 131 F C 2.539 178.221 175.800 -0.197 0.000 1.080 131 F CA 0.800 58.583 58.000 -0.362 0.000 1.318 131 F CB -0.678 37.744 39.000 -0.963 0.000 1.063 131 F HN 0.163 nan 8.300 nan 0.000 0.498 132 E N -0.113 120.095 120.200 0.014 0.000 2.047 132 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 132 E C 2.251 178.805 176.600 -0.077 0.000 0.987 132 E CA 1.543 57.956 56.400 0.021 0.000 0.799 132 E CB -0.552 29.171 29.700 0.038 0.000 0.752 132 E HN 0.265 nan 8.360 nan 0.000 0.449 133 S N 0.243 115.808 115.700 -0.226 0.000 2.371 133 S HA 0.028 4.497 4.470 -0.001 0.000 0.221 133 S C 1.476 175.817 174.600 -0.432 0.000 1.036 133 S CA 0.617 58.546 58.200 -0.453 0.000 0.965 133 S CB -0.073 62.599 63.200 -0.880 0.000 0.845 133 S HN 0.130 nan 8.310 nan 0.000 0.475 134 F N 1.446 121.381 119.950 -0.025 0.000 2.695 134 F HA 0.412 4.939 4.527 -0.001 0.000 0.303 134 F C 1.074 176.866 175.800 -0.014 0.000 1.091 134 F CA -0.597 57.394 58.000 -0.015 0.000 1.300 134 F CB -0.565 38.355 39.000 -0.133 0.000 1.071 134 F HN 0.052 nan 8.300 nan 0.000 0.578 135 N N 1.361 120.129 118.700 0.113 0.000 2.721 135 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 135 N C -0.186 175.396 175.510 0.119 0.000 1.072 135 N CA 0.758 53.885 53.050 0.127 0.000 0.710 135 N CB -1.273 37.300 38.487 0.143 0.000 0.993 135 N HN 0.193 nan 8.380 nan 0.000 0.547 136 V N -1.266 118.649 119.914 0.003 0.000 2.872 136 V HA 0.275 4.394 4.120 -0.001 0.000 0.307 136 V C -0.550 175.583 176.094 0.066 0.000 1.072 136 V CA -0.403 61.895 62.300 -0.003 0.000 1.148 136 V CB 0.959 32.656 31.823 -0.210 0.000 0.954 136 V HN 0.086 nan 8.190 nan 0.000 0.490 137 P HA 0.241 nan 4.420 nan 0.000 0.236 137 P C 0.574 177.667 177.300 -0.344 0.000 1.177 137 P CA 1.212 64.291 63.100 -0.036 0.000 0.773 137 P CB 0.348 32.073 31.700 0.042 0.000 0.878 138 G N -0.398 108.108 108.800 -0.490 0.000 2.655 138 G HA2 0.492 4.452 3.960 -0.001 0.000 0.296 138 G HA3 0.492 4.452 3.960 -0.001 0.000 0.296 138 G C -2.654 172.138 174.900 -0.180 0.000 1.485 138 G CA -0.384 44.381 45.100 -0.558 0.000 0.869 138 G HN 0.167 nan 8.290 nan 0.000 0.540 139 L N 0.814 122.088 121.223 0.085 0.000 2.445 139 L HA 0.909 5.248 4.340 -0.001 0.000 0.262 139 L C -2.009 175.042 176.870 0.303 0.000 0.974 139 L CA -1.044 53.879 54.840 0.138 0.000 0.822 139 L CB 2.229 44.228 42.059 -0.101 0.000 1.339 139 L HN 0.714 nan 8.230 nan 0.000 0.409 140 Y N 4.849 125.269 120.300 0.200 0.000 2.421 140 Y HA 0.680 5.229 4.550 -0.001 0.000 0.339 140 Y C -1.225 174.804 175.900 0.215 0.000 0.996 140 Y CA -0.836 57.393 58.100 0.215 0.000 1.046 140 Y CB 1.691 40.333 38.460 0.302 0.000 1.226 140 Y HN 0.524 nan 8.280 nan 0.000 0.445 141 I N 6.525 126.932 120.570 -0.272 0.000 2.412 141 I HA 0.490 4.660 4.170 -0.001 0.000 0.279 141 I C -0.070 175.862 176.117 -0.309 0.000 1.063 141 I CA -0.655 60.556 61.300 -0.148 0.000 1.193 141 I CB 0.736 38.704 38.000 -0.053 0.000 1.370 141 I HN 0.758 nan 8.210 nan 0.000 0.479 142 A N 5.489 128.258 122.820 -0.086 0.000 2.388 142 A HA 0.428 4.748 4.320 -0.001 0.000 0.257 142 A C -0.047 177.531 177.584 -0.011 0.000 1.095 142 A CA -0.337 51.707 52.037 0.012 0.000 0.791 142 A CB 1.070 20.206 19.000 0.228 0.000 1.029 142 A HN 0.533 nan 8.150 nan 0.000 0.489 143 V N 3.554 123.454 119.914 -0.023 0.000 2.555 143 V HA 0.051 4.170 4.120 -0.001 0.000 0.286 143 V C 1.157 177.236 176.094 -0.025 0.000 1.044 143 V CA 0.258 62.548 62.300 -0.017 0.000 1.026 143 V CB 0.420 32.238 31.823 -0.009 0.000 0.981 143 V HN 1.058 nan 8.190 nan 0.000 0.480 144 Q N 4.819 124.610 119.800 -0.014 0.000 2.112 144 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 144 Q C 2.234 178.217 176.000 -0.027 0.000 0.987 144 Q CA 2.089 57.886 55.803 -0.010 0.000 0.858 144 Q CB -0.279 28.463 28.738 0.006 0.000 0.905 144 Q HN 1.022 nan 8.270 nan 0.000 0.420 145 A N 0.370 123.169 122.820 -0.034 0.000 1.902 145 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 145 A C 2.340 179.882 177.584 -0.071 0.000 1.181 145 A CA 1.405 53.418 52.037 -0.039 0.000 0.623 145 A CB -0.646 18.335 19.000 -0.031 0.000 0.818 145 A HN 0.225 nan 8.150 nan 0.000 0.443 146 V N 0.163 120.022 119.914 -0.091 0.000 2.515 146 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 146 V C 2.492 178.452 176.094 -0.224 0.000 1.058 146 V CA 1.751 63.960 62.300 -0.151 0.000 1.064 146 V CB -0.742 30.985 31.823 -0.160 0.000 0.675 146 V HN 0.557 nan 8.190 nan 0.000 0.461 147 L N 0.076 121.191 121.223 -0.180 0.000 2.093 147 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 147 L C 2.756 179.512 176.870 -0.189 0.000 1.085 147 L CA 1.383 56.095 54.840 -0.214 0.000 0.755 147 L CB -0.814 41.163 42.059 -0.138 0.000 0.904 147 L HN 0.356 nan 8.230 nan 0.000 0.435 148 A N 0.291 123.049 122.820 -0.103 0.000 1.902 148 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 148 A C 2.255 179.774 177.584 -0.108 0.000 1.181 148 A CA 1.435 53.449 52.037 -0.039 0.000 0.623 148 A CB -0.659 18.345 19.000 0.006 0.000 0.818 148 A HN 0.355 nan 8.150 nan 0.000 0.443 149 L N -0.973 120.138 121.223 -0.188 0.000 2.093 149 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 149 L C 3.047 179.511 176.870 -0.676 0.000 1.085 149 L CA 0.917 55.602 54.840 -0.258 0.000 0.755 149 L CB -0.415 41.539 42.059 -0.175 0.000 0.904 149 L HN 0.447 nan 8.230 nan 0.000 0.435 150 A N -0.137 122.149 122.820 -0.890 0.000 1.930 150 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 150 A C 2.493 179.527 177.584 -0.916 0.000 1.175 150 A CA 1.456 52.516 52.037 -1.628 0.000 0.627 150 A CB -0.584 17.723 19.000 -1.157 0.000 0.815 150 A HN 0.377 nan 8.150 nan 0.000 0.443 151 A N 0.427 123.007 122.820 -0.401 0.000 2.015 151 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 151 A C 2.414 179.849 177.584 -0.249 0.000 1.163 151 A CA 2.048 54.049 52.037 -0.059 0.000 0.646 151 A CB -0.851 18.213 19.000 0.106 0.000 0.806 151 A HN 0.971 nan 8.150 nan 0.000 0.448 152 S N -1.629 113.937 115.700 -0.224 0.000 2.447 152 S HA -0.164 4.305 4.470 -0.001 0.000 0.233 152 S C 1.550 176.228 174.600 0.130 0.000 1.006 152 S CA 0.827 59.005 58.200 -0.036 0.000 0.957 152 S CB -0.691 62.581 63.200 0.119 0.000 0.773 152 S HN 0.653 nan 8.310 nan 0.000 0.507 153 W N 2.310 123.613 121.300 0.005 0.000 2.359 153 W HA 0.006 4.665 4.660 -0.001 0.000 0.275 153 W C 2.656 179.190 176.519 0.026 0.000 1.217 153 W CA 0.712 58.069 57.345 0.020 0.000 1.196 153 W CB -1.754 27.718 29.460 0.020 0.000 1.129 153 W HN 0.376 nan 8.180 nan 0.000 0.566 154 T N -0.140 114.549 114.554 0.225 0.000 3.007 154 T HA -0.083 4.266 4.350 -0.001 0.000 0.270 154 T C 1.152 175.908 174.700 0.094 0.000 1.107 154 T CA 0.903 63.086 62.100 0.138 0.000 1.118 154 T CB -0.209 68.675 68.868 0.027 0.000 0.889 154 T HN -0.011 nan 8.240 nan 0.000 0.506 155 S N -0.321 115.438 115.700 0.097 0.000 2.585 155 S HA 0.261 4.730 4.470 -0.001 0.000 0.273 155 S C 1.256 175.909 174.600 0.089 0.000 1.339 155 S CA -0.517 57.742 58.200 0.098 0.000 1.028 155 S CB 0.880 64.159 63.200 0.131 0.000 0.906 155 S HN 0.341 nan 8.310 nan 0.000 0.528 156 R N 1.739 122.278 120.500 0.066 0.000 2.062 156 R HA -0.008 4.331 4.340 -0.001 0.000 0.231 156 R C 2.537 178.869 176.300 0.052 0.000 1.136 156 R CA 2.098 58.230 56.100 0.055 0.000 0.948 156 R CB -0.561 29.765 30.300 0.044 0.000 0.845 156 R HN 0.796 nan 8.270 nan 0.000 0.430 157 Q N 0.082 119.912 119.800 0.050 0.000 2.290 157 Q HA -0.136 4.204 4.340 -0.001 0.000 0.211 157 Q C 0.240 176.275 176.000 0.058 0.000 0.991 157 Q CA 1.280 57.112 55.803 0.049 0.000 0.893 157 Q CB -0.454 28.313 28.738 0.049 0.000 0.913 157 Q HN 0.256 nan 8.270 nan 0.000 0.428 158 V N -2.353 117.607 119.914 0.077 0.000 2.383 158 V HA 0.542 4.661 4.120 -0.001 0.000 0.275 158 V C 0.921 177.045 176.094 0.051 0.000 1.036 158 V CA 0.019 62.369 62.300 0.083 0.000 0.889 158 V CB 1.340 33.250 31.823 0.144 0.000 0.985 158 V HN 0.137 nan 8.190 nan 0.000 0.459 159 G N 3.576 112.392 108.800 0.026 0.000 2.486 159 G HA2 0.113 4.072 3.960 -0.001 0.000 0.210 159 G HA3 0.113 4.072 3.960 -0.001 0.000 0.210 159 G C 0.452 175.328 174.900 -0.040 0.000 1.168 159 G CA 0.301 45.401 45.100 -0.001 0.000 0.820 159 G HN 0.786 nan 8.290 nan 0.000 0.544 160 E N 0.453 120.621 120.200 -0.053 0.000 2.187 160 E HA 0.411 4.761 4.350 -0.001 0.000 0.268 160 E C -0.342 176.141 176.600 -0.196 0.000 0.896 160 E CA -0.839 55.491 56.400 -0.117 0.000 0.766 160 E CB 1.319 30.971 29.700 -0.080 0.000 1.142 160 E HN 0.047 nan 8.360 nan 0.000 0.408 161 R N 1.756 122.001 120.500 -0.425 0.000 2.585 161 R HA 0.098 4.438 4.340 -0.001 0.000 0.275 161 R C -0.148 175.953 176.300 -0.331 0.000 1.018 161 R CA 0.760 56.347 56.100 -0.855 0.000 1.072 161 R CB 0.804 30.272 30.300 -1.386 0.000 0.953 161 R HN 0.429 nan 8.270 nan 0.000 0.419 162 T N 1.979 116.575 114.554 0.071 0.000 2.885 162 T HA 0.311 4.661 4.350 -0.001 0.000 0.322 162 T C -0.397 174.552 174.700 0.415 0.000 1.387 162 T CA -0.719 61.509 62.100 0.214 0.000 1.041 162 T CB 0.965 69.915 68.868 0.136 0.000 1.287 162 T HN 0.476 nan 8.240 nan 0.000 0.491 163 L N 2.720 124.086 121.223 0.239 0.000 3.066 163 L HA 0.330 4.670 4.340 -0.001 0.000 0.265 163 L C 0.196 177.109 176.870 0.072 0.000 1.232 163 L CA -0.154 54.775 54.840 0.149 0.000 1.031 163 L CB 0.862 42.972 42.059 0.086 0.000 1.379 163 L HN 0.580 nan 8.230 nan 0.000 0.563 164 T N 0.599 115.205 114.554 0.087 0.000 2.756 164 T HA 0.717 5.066 4.350 -0.001 0.000 0.290 164 T C 0.235 174.969 174.700 0.057 0.000 0.985 164 T CA -0.402 61.733 62.100 0.058 0.000 0.955 164 T CB 1.724 70.626 68.868 0.056 0.000 0.930 164 T HN 0.414 nan 8.240 nan 0.000 0.451 165 G N 1.753 110.574 108.800 0.034 0.000 2.356 165 G HA2 0.483 4.443 3.960 -0.001 0.000 0.294 165 G HA3 0.483 4.443 3.960 -0.001 0.000 0.294 165 G C -1.211 173.694 174.900 0.008 0.000 1.423 165 G CA -0.774 44.344 45.100 0.029 0.000 0.806 165 G HN 0.503 nan 8.290 nan 0.000 0.527 166 T N 0.460 115.016 114.554 0.003 0.000 2.767 166 T HA 0.575 4.925 4.350 -0.001 0.000 0.284 166 T C -0.148 174.559 174.700 0.011 0.000 0.973 166 T CA -0.335 61.760 62.100 -0.007 0.000 0.996 166 T CB 1.598 70.450 68.868 -0.027 0.000 0.927 166 T HN 0.521 nan 8.240 nan 0.000 0.456 167 V N 4.842 124.761 119.914 0.009 0.000 2.435 167 V HA 0.455 4.575 4.120 -0.001 0.000 0.290 167 V C -0.039 176.071 176.094 0.027 0.000 1.030 167 V CA -0.797 61.513 62.300 0.018 0.000 0.881 167 V CB 1.503 33.330 31.823 0.007 0.000 0.983 167 V HN 0.821 nan 8.190 nan 0.000 0.445 168 I N 4.219 124.813 120.570 0.039 0.000 2.337 168 I HA 0.307 4.476 4.170 -0.001 0.000 0.285 168 I C -0.209 175.934 176.117 0.043 0.000 1.041 168 I CA -0.030 61.300 61.300 0.051 0.000 1.199 168 I CB 0.869 38.916 38.000 0.079 0.000 1.370 168 I HN 0.586 nan 8.210 nan 0.000 0.470 169 D N 5.229 125.667 120.400 0.063 0.000 2.373 169 D HA 0.211 4.850 4.640 -0.001 0.000 0.227 169 D C -0.862 175.497 176.300 0.099 0.000 1.091 169 D CA 0.129 54.176 54.000 0.078 0.000 0.840 169 D CB 1.578 42.441 40.800 0.105 0.000 1.060 169 D HN 0.330 nan 8.370 nan 0.000 0.502 170 S N 2.407 118.134 115.700 0.044 0.000 2.756 170 S HA 0.637 5.106 4.470 -0.001 0.000 0.303 170 S C 0.247 174.872 174.600 0.042 0.000 1.135 170 S CA -0.496 57.742 58.200 0.062 0.000 1.066 170 S CB 1.182 64.428 63.200 0.077 0.000 1.008 170 S HN 0.547 nan 8.310 nan 0.000 0.482 171 G N 2.775 111.618 108.800 0.073 0.000 2.560 171 G HA2 0.253 4.213 3.960 -0.001 0.000 0.212 171 G HA3 0.253 4.213 3.960 -0.001 0.000 0.212 171 G C 0.204 175.144 174.900 0.067 0.000 2.038 171 G CA 0.206 45.343 45.100 0.063 0.000 0.728 171 G HN 0.593 nan 8.290 nan 0.000 0.784 172 D N -1.400 119.048 120.400 0.080 0.000 2.504 172 D HA 0.194 4.833 4.640 -0.001 0.000 0.276 172 D C 2.095 178.403 176.300 0.014 0.000 1.073 172 D CA 0.889 54.924 54.000 0.058 0.000 0.905 172 D CB 0.312 41.165 40.800 0.088 0.000 1.350 172 D HN 0.303 nan 8.370 nan 0.000 0.496 173 G N 0.443 109.257 108.800 0.024 0.000 2.561 173 G HA2 0.220 4.180 3.960 -0.001 0.000 0.208 173 G HA3 0.220 4.180 3.960 -0.001 0.000 0.208 173 G C 0.134 175.035 174.900 0.002 0.000 1.510 173 G CA 0.445 45.550 45.100 0.008 0.000 0.941 173 G HN 0.108 nan 8.290 nan 0.000 0.478 174 V N -0.215 119.703 119.914 0.006 0.000 2.864 174 V HA 0.508 4.628 4.120 -0.001 0.000 0.314 174 V C -0.095 175.800 176.094 -0.332 0.000 1.073 174 V CA -0.628 61.589 62.300 -0.138 0.000 0.956 174 V CB 2.039 33.789 31.823 -0.121 0.000 1.023 174 V HN 0.401 nan 8.190 nan 0.000 0.435 175 T N 2.550 116.920 114.554 -0.305 0.000 2.909 175 T HA 0.521 4.870 4.350 -0.001 0.000 0.289 175 T C -0.858 173.550 174.700 -0.487 0.000 1.005 175 T CA -0.098 61.855 62.100 -0.246 0.000 1.084 175 T CB 0.278 69.165 68.868 0.031 0.000 0.975 175 T HN 0.730 nan 8.240 nan 0.000 0.509 176 H N -0.052 118.998 119.070 -0.033 0.000 2.589 176 H HA 0.511 5.066 4.556 -0.001 0.000 0.351 176 H C -0.805 174.466 175.328 -0.094 0.000 1.074 176 H CA -0.759 55.202 56.048 -0.146 0.000 1.203 176 H CB 1.113 30.743 29.762 -0.220 0.000 1.558 176 H HN 0.271 nan 8.280 nan 0.000 0.522 177 V N 5.178 125.092 119.914 -0.000 0.000 2.288 177 V HA 0.223 4.343 4.120 -0.001 0.000 0.266 177 V C -0.059 176.028 176.094 -0.011 0.000 1.048 177 V CA -0.302 62.002 62.300 0.008 0.000 0.842 177 V CB -0.439 31.393 31.823 0.015 0.000 1.064 177 V HN 0.611 nan 8.190 nan 0.000 0.472 178 I N 8.174 128.741 120.570 -0.005 0.000 2.330 178 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 178 I C -2.248 173.863 176.117 -0.010 0.000 1.001 178 I CA -1.947 59.344 61.300 -0.016 0.000 1.193 178 I CB 2.096 40.082 38.000 -0.023 0.000 1.345 178 I HN 0.374 nan 8.210 nan 0.000 0.461 179 P HA 0.291 nan 4.420 nan 0.000 0.290 179 P C -0.894 176.410 177.300 0.006 0.000 1.276 179 P CA -0.341 62.753 63.100 -0.010 0.000 0.808 179 P CB 1.981 33.670 31.700 -0.018 0.000 0.966 180 V N 2.395 122.314 119.914 0.008 0.000 2.638 180 V HA 0.679 4.799 4.120 -0.001 0.000 0.306 180 V C -0.048 176.064 176.094 0.030 0.000 1.052 180 V CA -0.868 61.445 62.300 0.021 0.000 0.885 180 V CB 1.799 33.624 31.823 0.003 0.000 0.999 180 V HN 0.723 nan 8.190 nan 0.000 0.424 181 A N 2.668 125.519 122.820 0.053 0.000 2.319 181 A HA 0.760 5.080 4.320 -0.001 0.000 0.310 181 A C 0.285 177.913 177.584 0.073 0.000 1.152 181 A CA -0.478 51.595 52.037 0.060 0.000 0.783 181 A CB 0.406 19.446 19.000 0.066 0.000 1.184 181 A HN 1.046 nan 8.150 nan 0.000 0.474 182 E N 1.315 121.548 120.200 0.056 0.000 2.328 182 E HA -0.283 4.066 4.350 -0.001 0.000 0.233 182 E C 1.141 177.723 176.600 -0.030 0.000 1.219 182 E CA 1.474 57.903 56.400 0.047 0.000 0.717 182 E CB -1.367 28.384 29.700 0.085 0.000 1.210 182 E HN 2.168 nan 8.360 nan 0.000 0.381 183 G N -1.558 107.193 108.800 -0.083 0.000 2.241 183 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.244 183 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.244 183 G C -0.246 174.415 174.900 -0.399 0.000 0.998 183 G CA 0.306 45.247 45.100 -0.265 0.000 0.621 183 G HN 0.268 nan 8.290 nan 0.000 0.519 184 Y N 0.407 120.736 120.300 0.049 0.000 2.352 184 Y HA 0.617 5.166 4.550 -0.001 0.000 0.339 184 Y C 0.763 176.681 175.900 0.030 0.000 0.992 184 Y CA -1.057 57.071 58.100 0.047 0.000 1.100 184 Y CB 2.021 40.519 38.460 0.064 0.000 1.192 184 Y HN 0.083 nan 8.280 nan 0.000 0.458 185 V N 5.217 125.235 119.914 0.174 0.000 2.655 185 V HA -0.009 4.110 4.120 -0.001 0.000 0.300 185 V C 0.565 176.715 176.094 0.094 0.000 1.044 185 V CA 0.004 62.362 62.300 0.096 0.000 1.095 185 V CB 0.401 32.262 31.823 0.064 0.000 0.952 185 V HN 0.608 nan 8.190 nan 0.000 0.485 186 I N 5.425 126.032 120.570 0.063 0.000 2.204 186 I HA 0.116 4.285 4.170 -0.001 0.000 0.291 186 I C 1.823 177.965 176.117 0.042 0.000 1.153 186 I CA 0.206 61.536 61.300 0.051 0.000 1.546 186 I CB 0.001 38.023 38.000 0.036 0.000 1.490 186 I HN 0.856 nan 8.210 nan 0.000 0.697 187 G N 2.965 111.793 108.800 0.047 0.000 2.503 187 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.221 187 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.221 187 G C 1.669 176.598 174.900 0.049 0.000 1.131 187 G CA 1.233 46.360 45.100 0.046 0.000 0.756 187 G HN 0.623 nan 8.290 nan 0.000 0.572 188 S N -1.428 114.297 115.700 0.042 0.000 2.555 188 S HA 0.006 4.475 4.470 -0.001 0.000 0.230 188 S C 1.496 176.122 174.600 0.043 0.000 0.978 188 S CA 0.911 59.136 58.200 0.041 0.000 0.934 188 S CB -0.362 62.857 63.200 0.031 0.000 0.766 188 S HN 0.277 nan 8.310 nan 0.000 0.533 189 C N 1.184 120.508 119.300 0.040 0.000 3.125 189 C HA 0.533 4.992 4.460 -0.001 0.000 0.284 189 C C 0.614 175.627 174.990 0.037 0.000 1.386 189 C CA -1.089 57.950 59.018 0.035 0.000 1.763 189 C CB -1.404 26.347 27.740 0.019 0.000 2.377 189 C HN 0.571 nan 8.230 nan 0.000 0.620 190 I N 1.681 122.280 120.570 0.049 0.000 2.638 190 I HA 0.214 4.383 4.170 -0.001 0.000 0.286 190 I C 0.074 176.235 176.117 0.074 0.000 1.088 190 I CA 0.687 62.004 61.300 0.029 0.000 1.397 190 I CB 0.642 38.649 38.000 0.012 0.000 1.414 190 I HN 0.019 nan 8.210 nan 0.000 0.566 191 K N 3.843 124.255 120.400 0.019 0.000 2.469 191 K HA 0.497 4.817 4.320 -0.001 0.000 0.254 191 K C -1.160 175.445 176.600 0.008 0.000 0.939 191 K CA -0.654 55.708 56.287 0.125 0.000 0.812 191 K CB 1.547 34.111 32.500 0.107 0.000 1.301 191 K HN 0.478 nan 8.250 nan 0.000 0.433 192 H N 2.428 121.511 119.070 0.022 0.000 2.573 192 H HA 0.540 5.095 4.556 -0.001 0.000 0.351 192 H C -0.426 174.790 175.328 -0.187 0.000 1.163 192 H CA -0.989 55.006 56.048 -0.088 0.000 1.205 192 H CB 1.919 31.635 29.762 -0.077 0.000 1.605 192 H HN 0.275 nan 8.280 nan 0.000 0.525 193 I N 2.640 123.106 120.570 -0.174 0.000 2.439 193 I HA 0.168 4.338 4.170 -0.001 0.000 0.283 193 I C -2.165 173.701 176.117 -0.418 0.000 1.023 193 I CA -2.147 58.940 61.300 -0.355 0.000 1.100 193 I CB 2.219 40.148 38.000 -0.119 0.000 1.238 193 I HN 0.298 nan 8.210 nan 0.000 0.445 194 P HA 0.029 nan 4.420 nan 0.000 0.310 194 P C -0.566 176.559 177.300 -0.292 0.000 1.512 194 P CA 0.775 63.629 63.100 -0.410 0.000 0.753 194 P CB -0.379 31.048 31.700 -0.456 0.000 1.608 195 I N -0.240 120.172 120.570 -0.264 0.000 2.534 195 I HA 0.612 4.782 4.170 -0.001 0.000 0.288 195 I C -0.070 175.906 176.117 -0.236 0.000 1.077 195 I CA -0.736 60.406 61.300 -0.263 0.000 1.051 195 I CB 1.829 39.626 38.000 -0.338 0.000 1.234 195 I HN -0.107 nan 8.210 nan 0.000 0.425 196 A N 3.893 126.586 122.820 -0.212 0.000 2.534 196 A HA 0.715 5.035 4.320 -0.001 0.000 0.300 196 A C 1.014 178.560 177.584 -0.064 0.000 1.223 196 A CA -0.068 51.911 52.037 -0.098 0.000 0.666 196 A CB -0.074 18.909 19.000 -0.029 0.000 1.316 196 A HN 0.764 nan 8.150 nan 0.000 0.468 197 G N -0.128 108.689 108.800 0.029 0.000 2.574 197 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 197 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 197 G C 1.384 176.317 174.900 0.056 0.000 1.173 197 G CA 1.796 46.935 45.100 0.064 0.000 0.772 197 G HN 0.747 nan 8.290 nan 0.000 0.585 198 R N 0.218 120.735 120.500 0.028 0.000 2.075 198 R HA -0.001 4.339 4.340 -0.001 0.000 0.232 198 R C 2.417 178.760 176.300 0.072 0.000 1.126 198 R CA 1.472 57.590 56.100 0.029 0.000 0.963 198 R CB -0.274 30.013 30.300 -0.022 0.000 0.858 198 R HN 0.316 nan 8.270 nan 0.000 0.435 199 D N 0.373 120.795 120.400 0.037 0.000 2.123 199 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 199 D C 1.857 178.201 176.300 0.074 0.000 0.992 199 D CA 1.280 55.312 54.000 0.054 0.000 0.833 199 D CB -0.065 40.697 40.800 -0.062 0.000 0.954 199 D HN 0.274 nan 8.370 nan 0.000 0.455 200 I N 0.897 121.482 120.570 0.025 0.000 2.315 200 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 200 I C 2.351 178.558 176.117 0.150 0.000 1.117 200 I CA 0.929 62.269 61.300 0.068 0.000 1.404 200 I CB -0.234 37.795 38.000 0.048 0.000 1.071 200 I HN -0.052 nan 8.210 nan 0.000 0.419 201 T N -0.252 114.390 114.554 0.147 0.000 2.812 201 T HA -0.207 4.142 4.350 -0.001 0.000 0.264 201 T C 1.790 176.608 174.700 0.196 0.000 1.042 201 T CA 1.073 63.257 62.100 0.141 0.000 1.140 201 T CB -0.390 68.544 68.868 0.110 0.000 0.870 201 T HN 0.391 nan 8.240 nan 0.000 0.445 202 Y N 0.292 120.625 120.300 0.055 0.000 2.165 202 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 202 Y C 2.200 178.170 175.900 0.116 0.000 1.155 202 Y CA 0.857 58.993 58.100 0.060 0.000 1.164 202 Y CB -0.160 38.328 38.460 0.045 0.000 0.978 202 Y HN 0.191 nan 8.280 nan 0.000 0.513 203 F N 0.865 120.813 119.950 -0.003 0.000 2.146 203 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 203 F C 1.935 177.710 175.800 -0.042 0.000 1.096 203 F CA 1.360 59.297 58.000 -0.105 0.000 1.275 203 F CB -0.796 38.148 39.000 -0.093 0.000 1.008 203 F HN -0.014 nan 8.300 nan 0.000 0.480 204 I N 0.128 120.623 120.570 -0.125 0.000 2.361 204 I HA -0.312 3.858 4.170 -0.001 0.000 0.251 204 I C 2.584 178.614 176.117 -0.144 0.000 1.133 204 I CA 1.441 62.606 61.300 -0.225 0.000 1.413 204 I CB -0.572 37.384 38.000 -0.072 0.000 1.073 204 I HN 0.309 nan 8.210 nan 0.000 0.424 205 Q N 0.556 120.346 119.800 -0.017 0.000 2.050 205 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 205 Q C 2.251 178.249 176.000 -0.002 0.000 0.980 205 Q CA 1.484 57.307 55.803 0.035 0.000 0.840 205 Q CB 0.072 28.900 28.738 0.149 0.000 0.898 205 Q HN 0.464 nan 8.270 nan 0.000 0.424 206 Q N 0.387 120.171 119.800 -0.026 0.000 2.084 206 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 206 Q C 2.280 178.210 176.000 -0.117 0.000 0.978 206 Q CA 1.039 56.811 55.803 -0.052 0.000 0.844 206 Q CB -0.396 28.303 28.738 -0.063 0.000 0.898 206 Q HN 0.456 nan 8.270 nan 0.000 0.426 207 L N 0.140 121.215 121.223 -0.247 0.000 2.187 207 L HA -0.169 4.171 4.340 -0.001 0.000 0.213 207 L C 2.241 179.032 176.870 -0.131 0.000 1.100 207 L CA 0.708 55.402 54.840 -0.243 0.000 0.765 207 L CB -0.322 41.494 42.059 -0.406 0.000 0.904 207 L HN 0.174 nan 8.230 nan 0.000 0.437 208 L N -1.341 119.823 121.223 -0.099 0.000 2.249 208 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 208 L C 2.688 179.544 176.870 -0.023 0.000 1.090 208 L CA 0.554 55.365 54.840 -0.048 0.000 0.802 208 L CB -0.242 41.802 42.059 -0.024 0.000 0.947 208 L HN 0.138 nan 8.230 nan 0.000 0.453 209 R N 0.192 120.680 120.500 -0.020 0.000 2.075 209 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 209 R C 1.228 177.522 176.300 -0.010 0.000 1.126 209 R CA 1.294 57.390 56.100 -0.006 0.000 0.963 209 R CB -0.222 30.082 30.300 0.006 0.000 0.858 209 R HN 0.290 nan 8.270 nan 0.000 0.435 210 D N -0.451 119.938 120.400 -0.018 0.000 2.371 210 D HA -0.080 4.559 4.640 -0.001 0.000 0.234 210 D C 1.298 177.592 176.300 -0.010 0.000 1.049 210 D CA 0.736 54.728 54.000 -0.013 0.000 0.907 210 D CB 0.243 41.033 40.800 -0.016 0.000 0.891 210 D HN 0.253 nan 8.370 nan 0.000 0.531 211 R N -0.424 120.068 120.500 -0.014 0.000 3.718 211 R HA 0.026 4.365 4.340 -0.001 0.000 0.136 211 R C -0.308 175.989 176.300 -0.006 0.000 0.698 211 R CA -0.167 55.926 56.100 -0.012 0.000 1.110 211 R CB 0.739 31.023 30.300 -0.027 0.000 1.594 211 R HN -0.116 nan 8.270 nan 0.000 0.490 212 E N 2.117 122.315 120.200 -0.002 0.000 2.319 212 E HA 0.251 4.601 4.350 -0.001 0.000 0.268 212 E C -0.231 176.380 176.600 0.019 0.000 1.050 212 E CA -0.237 56.173 56.400 0.016 0.000 0.878 212 E CB 2.003 31.724 29.700 0.034 0.000 1.066 212 E HN 0.210 nan 8.360 nan 0.000 0.406 213 V N -2.662 117.268 119.914 0.027 0.000 3.113 213 V HA 0.848 4.968 4.120 -0.001 0.000 0.316 213 V C 0.930 177.039 176.094 0.024 0.000 1.125 213 V CA -0.123 62.186 62.300 0.015 0.000 1.026 213 V CB 1.200 33.030 31.823 0.012 0.000 1.080 213 V HN 0.807 nan 8.190 nan 0.000 0.444 214 G N 0.701 109.494 108.800 -0.012 0.000 2.199 214 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.254 214 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.254 214 G C 0.049 174.835 174.900 -0.189 0.000 0.982 214 G CA 0.249 45.329 45.100 -0.034 0.000 0.632 214 G HN 0.978 nan 8.290 nan 0.000 0.529 215 I N 2.722 123.180 120.570 -0.187 0.000 2.517 215 I HA 0.197 4.366 4.170 -0.001 0.000 0.285 215 I C -1.754 174.129 176.117 -0.391 0.000 1.106 215 I CA -1.670 59.394 61.300 -0.393 0.000 1.402 215 I CB 0.780 38.712 38.000 -0.114 0.000 1.399 215 I HN -0.101 nan 8.210 nan 0.000 0.535 216 P HA 0.055 nan 4.420 nan 0.000 0.261 216 P C -1.978 175.221 177.300 -0.169 0.000 1.203 216 P CA -0.827 62.083 63.100 -0.316 0.000 0.767 216 P CB 0.205 31.713 31.700 -0.320 0.000 0.785 217 P HA -0.231 nan 4.420 nan 0.000 0.218 217 P C 0.910 178.189 177.300 -0.036 0.000 1.154 217 P CA 1.569 64.635 63.100 -0.057 0.000 0.872 217 P CB -0.022 31.653 31.700 -0.042 0.000 0.790 218 E N -1.015 119.166 120.200 -0.032 0.000 2.511 218 E HA -0.052 4.297 4.350 -0.001 0.000 0.196 218 E C 1.076 177.682 176.600 0.009 0.000 1.066 218 E CA 0.638 57.034 56.400 -0.007 0.000 0.871 218 E CB -0.289 29.411 29.700 0.000 0.000 0.863 218 E HN 0.529 nan 8.360 nan 0.000 0.520 219 Q N -0.695 119.105 119.800 0.000 0.000 2.139 219 Q HA 0.187 4.527 4.340 -0.001 0.000 0.219 219 Q C 1.544 177.580 176.000 0.061 0.000 0.805 219 Q CA -0.067 55.765 55.803 0.048 0.000 1.024 219 Q CB 0.781 29.562 28.738 0.072 0.000 1.163 219 Q HN 0.007 nan 8.270 nan 0.000 0.485 220 S N 1.176 116.891 115.700 0.024 0.000 2.359 220 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 220 S C 1.743 176.374 174.600 0.051 0.000 1.039 220 S CA 1.234 59.453 58.200 0.032 0.000 1.042 220 S CB -0.051 63.158 63.200 0.015 0.000 0.915 220 S HN 0.458 nan 8.310 nan 0.000 0.439 221 L N 0.985 122.232 121.223 0.039 0.000 2.141 221 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 221 L C 2.780 179.686 176.870 0.061 0.000 1.094 221 L CA 1.621 56.484 54.840 0.039 0.000 0.763 221 L CB -0.516 41.548 42.059 0.008 0.000 0.908 221 L HN 0.535 nan 8.230 nan 0.000 0.437 222 E N -0.320 119.930 120.200 0.083 0.000 2.077 222 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 222 E C 1.896 178.566 176.600 0.117 0.000 0.989 222 E CA 1.815 58.283 56.400 0.114 0.000 0.800 222 E CB 0.154 29.941 29.700 0.146 0.000 0.746 222 E HN 0.402 nan 8.360 nan 0.000 0.452 223 T N 0.630 115.267 114.554 0.139 0.000 2.777 223 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 223 T C 1.889 176.545 174.700 -0.073 0.000 1.040 223 T CA 1.157 63.308 62.100 0.086 0.000 1.141 223 T CB -0.247 68.770 68.868 0.249 0.000 0.868 223 T HN 0.305 nan 8.240 nan 0.000 0.444 224 A N 1.737 124.559 122.820 0.003 0.000 1.902 224 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 224 A C 2.242 179.832 177.584 0.010 0.000 1.181 224 A CA 1.802 53.838 52.037 -0.000 0.000 0.623 224 A CB -0.525 18.498 19.000 0.038 0.000 0.818 224 A HN 0.439 nan 8.150 nan 0.000 0.443 225 K N -0.420 119.999 120.400 0.031 0.000 2.148 225 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 225 K C 2.133 178.748 176.600 0.025 0.000 1.050 225 K CA 1.059 57.376 56.287 0.050 0.000 0.942 225 K CB -0.274 32.268 32.500 0.070 0.000 0.724 225 K HN 0.386 nan 8.250 nan 0.000 0.446 226 A N 0.679 123.482 122.820 -0.029 0.000 1.855 226 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 226 A C 2.211 179.744 177.584 -0.085 0.000 1.191 226 A CA 1.431 53.429 52.037 -0.065 0.000 0.613 226 A CB -0.700 18.225 19.000 -0.124 0.000 0.829 226 A HN 0.142 nan 8.150 nan 0.000 0.442 227 V N 0.644 120.465 119.914 -0.155 0.000 2.392 227 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 227 V C 2.576 178.788 176.094 0.196 0.000 1.059 227 V CA 2.469 64.833 62.300 0.106 0.000 1.051 227 V CB -0.687 31.126 31.823 -0.018 0.000 0.658 227 V HN 0.713 nan 8.190 nan 0.000 0.455 228 K N 0.151 120.629 120.400 0.129 0.000 2.063 228 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 228 K C 1.945 178.700 176.600 0.258 0.000 1.048 228 K CA 2.069 58.490 56.287 0.222 0.000 0.928 228 K CB -0.095 32.533 32.500 0.213 0.000 0.713 228 K HN 0.584 nan 8.250 nan 0.000 0.442 229 E N -0.749 119.515 120.200 0.108 0.000 2.442 229 E HA -0.022 4.327 4.350 -0.001 0.000 0.195 229 E C 1.701 178.287 176.600 -0.024 0.000 1.030 229 E CA 0.283 56.694 56.400 0.018 0.000 0.869 229 E CB 0.410 30.084 29.700 -0.044 0.000 0.857 229 E HN 0.209 nan 8.360 nan 0.000 0.505 230 R N -1.063 119.391 120.500 -0.077 0.000 2.307 230 R HA 0.126 4.466 4.340 -0.001 0.000 0.200 230 R C 0.522 176.525 176.300 -0.496 0.000 0.893 230 R CA 0.503 56.401 56.100 -0.336 0.000 1.042 230 R CB 0.541 30.522 30.300 -0.531 0.000 1.059 230 R HN 0.139 nan 8.270 nan 0.000 0.530 231 Y N -1.484 118.922 120.300 0.177 0.000 2.540 231 Y HA 0.385 4.934 4.550 -0.001 0.000 0.257 231 Y C 0.357 176.485 175.900 0.380 0.000 1.090 231 Y CA -0.524 57.722 58.100 0.244 0.000 1.242 231 Y CB 0.811 39.395 38.460 0.206 0.000 1.325 231 Y HN -0.205 nan 8.280 nan 0.000 0.544 232 S N 1.108 117.096 115.700 0.481 0.000 2.617 232 S HA 0.533 5.002 4.470 -0.001 0.000 0.269 232 S C -0.957 174.012 174.600 0.615 0.000 1.292 232 S CA -0.299 58.173 58.200 0.453 0.000 1.010 232 S CB 0.706 64.095 63.200 0.315 0.000 0.944 232 S HN 0.344 nan 8.310 nan 0.000 0.536 233 Y N -2.592 117.886 120.300 0.296 0.000 2.779 233 Y HA 0.625 5.175 4.550 -0.001 0.000 0.340 233 Y C -1.669 174.371 175.900 0.233 0.000 1.252 233 Y CA -1.472 56.812 58.100 0.307 0.000 1.072 233 Y CB 0.161 38.794 38.460 0.288 0.000 1.343 233 Y HN 0.292 nan 8.280 nan 0.000 0.450 234 V N 2.352 122.444 119.914 0.296 0.000 2.427 234 V HA 0.563 4.683 4.120 -0.001 0.000 0.286 234 V C 0.427 176.614 176.094 0.156 0.000 1.034 234 V CA -0.494 61.901 62.300 0.159 0.000 0.893 234 V CB 0.840 32.811 31.823 0.247 0.000 0.982 234 V HN 1.159 nan 8.190 nan 0.000 0.452 235 C N 4.318 123.625 119.300 0.010 0.000 2.407 235 C HA 0.711 5.170 4.460 -0.001 0.000 0.366 235 C C -1.228 173.711 174.990 -0.084 0.000 1.213 235 C CA -1.528 57.490 59.018 -0.000 0.000 2.011 235 C CB 1.558 29.198 27.740 -0.167 0.000 2.306 235 C HN 0.683 nan 8.230 nan 0.000 0.527 236 P HA 0.178 nan 4.420 nan 0.000 0.226 236 P C -0.533 176.702 177.300 -0.109 0.000 1.161 236 P CA 1.305 64.340 63.100 -0.109 0.000 0.804 236 P CB 0.089 31.746 31.700 -0.072 0.000 0.829 237 D N -1.937 118.396 120.400 -0.112 0.000 2.970 237 D HA 0.193 4.832 4.640 -0.001 0.000 0.230 237 D C 0.733 176.967 176.300 -0.111 0.000 1.276 237 D CA -0.442 53.508 54.000 -0.083 0.000 0.910 237 D CB 0.914 41.674 40.800 -0.067 0.000 1.590 237 D HN -0.292 nan 8.370 nan 0.000 0.551 238 L N 2.701 123.915 121.223 -0.015 0.000 1.976 238 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 238 L C 2.506 179.447 176.870 0.119 0.000 1.071 238 L CA 1.642 56.524 54.840 0.070 0.000 0.746 238 L CB -0.624 41.585 42.059 0.250 0.000 0.890 238 L HN 0.591 nan 8.230 nan 0.000 0.432 239 V N -2.406 117.571 119.914 0.106 0.000 2.295 239 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 239 V C 2.374 178.474 176.094 0.010 0.000 1.049 239 V CA 1.663 64.013 62.300 0.084 0.000 1.024 239 V CB -0.861 30.968 31.823 0.011 0.000 0.648 239 V HN 0.384 nan 8.190 nan 0.000 0.447 240 K N 0.127 120.495 120.400 -0.053 0.000 2.044 240 K HA -0.254 4.066 4.320 -0.001 0.000 0.210 240 K C 2.306 178.790 176.600 -0.194 0.000 1.049 240 K CA 2.197 58.427 56.287 -0.094 0.000 0.927 240 K CB -0.324 32.119 32.500 -0.095 0.000 0.713 240 K HN 0.561 nan 8.250 nan 0.000 0.443 241 E N 0.571 120.565 120.200 -0.344 0.000 2.038 241 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 241 E C 1.695 177.898 176.600 -0.662 0.000 1.000 241 E CA 1.394 57.368 56.400 -0.710 0.000 0.803 241 E CB -0.263 28.697 29.700 -1.234 0.000 0.750 241 E HN 0.169 nan 8.360 nan 0.000 0.448 242 F N 1.045 120.707 119.950 -0.480 0.000 2.192 242 F HA -0.190 4.336 4.527 -0.001 0.000 0.301 242 F C 2.318 178.044 175.800 -0.125 0.000 1.079 242 F CA 1.524 59.354 58.000 -0.284 0.000 1.303 242 F CB -0.392 38.467 39.000 -0.236 0.000 1.024 242 F HN 0.204 nan 8.300 nan 0.000 0.494 243 N N 0.532 119.269 118.700 0.063 0.000 2.216 243 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 243 N C 1.715 177.257 175.510 0.052 0.000 1.017 243 N CA 0.971 54.057 53.050 0.060 0.000 0.861 243 N CB 0.015 38.512 38.487 0.016 0.000 0.986 243 N HN 0.284 nan 8.380 nan 0.000 0.428 244 K N -0.409 119.952 120.400 -0.066 0.000 2.103 244 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 244 K C 1.951 178.531 176.600 -0.034 0.000 1.048 244 K CA 1.263 57.460 56.287 -0.150 0.000 0.930 244 K CB -0.226 31.913 32.500 -0.601 0.000 0.716 244 K HN 0.354 nan 8.250 nan 0.000 0.444 245 Y N 1.199 121.390 120.300 -0.182 0.000 2.220 245 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 245 Y C 1.961 178.004 175.900 0.238 0.000 1.129 245 Y CA 0.552 58.733 58.100 0.135 0.000 1.161 245 Y CB 0.125 38.793 38.460 0.346 0.000 0.997 245 Y HN 0.078 nan 8.280 nan 0.000 0.522 246 D N -1.171 119.458 120.400 0.381 0.000 2.234 246 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 246 D C 1.848 178.263 176.300 0.191 0.000 0.962 246 D CA 1.240 55.408 54.000 0.279 0.000 0.855 246 D CB -0.360 40.585 40.800 0.241 0.000 0.951 246 D HN 0.215 nan 8.370 nan 0.000 0.500 247 T N -0.447 114.212 114.554 0.174 0.000 3.067 247 T HA -0.050 4.299 4.350 -0.001 0.000 0.261 247 T C 1.039 175.833 174.700 0.157 0.000 1.110 247 T CA 0.738 62.921 62.100 0.139 0.000 1.113 247 T CB 0.450 69.387 68.868 0.115 0.000 0.917 247 T HN 0.046 nan 8.240 nan 0.000 0.499 248 D N -1.126 119.403 120.400 0.214 0.000 2.410 248 D HA 0.168 4.808 4.640 -0.001 0.000 0.275 248 D C 1.946 178.356 176.300 0.183 0.000 1.152 248 D CA 0.813 54.938 54.000 0.209 0.000 0.825 248 D CB 0.340 41.314 40.800 0.290 0.000 1.312 248 D HN 0.282 nan 8.370 nan 0.000 0.532 249 G N 1.579 110.503 108.800 0.207 0.000 3.366 249 G HA2 -0.516 3.444 3.960 -0.001 0.000 0.399 249 G HA3 -0.516 3.444 3.960 -0.001 0.000 0.399 249 G C 1.488 176.423 174.900 0.060 0.000 2.151 249 G CA 2.077 47.260 45.100 0.138 0.000 2.443 249 G HN 0.429 nan 8.290 nan 0.000 0.925 250 S N 0.276 115.996 115.700 0.032 0.000 2.407 250 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 250 S C 2.116 176.662 174.600 -0.089 0.000 1.036 250 S CA 2.324 60.512 58.200 -0.020 0.000 1.013 250 S CB -0.267 62.924 63.200 -0.015 0.000 0.820 250 S HN 0.681 nan 8.310 nan 0.000 0.476 251 K N -1.723 118.589 120.400 -0.147 0.000 2.367 251 K HA 0.134 4.454 4.320 -0.001 0.000 0.194 251 K C 0.709 176.903 176.600 -0.677 0.000 1.027 251 K CA 0.213 56.261 56.287 -0.397 0.000 1.075 251 K CB 0.170 32.382 32.500 -0.480 0.000 0.845 251 K HN 0.521 nan 8.250 nan 0.000 0.529 252 W N 0.237 121.378 121.300 -0.264 0.000 2.773 252 W HA 0.272 4.932 4.660 0.000 0.000 0.297 252 W C -0.018 176.237 176.519 -0.440 0.000 1.050 252 W CA -0.572 56.457 57.345 -0.527 0.000 1.467 252 W CB 0.807 29.544 29.460 -1.206 0.000 0.977 252 W HN -0.213 nan 8.180 nan 0.000 0.573 253 I N 2.995 123.525 120.570 -0.068 0.000 2.322 253 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 253 I C 0.421 176.521 176.117 -0.029 0.000 1.060 253 I CA -0.600 60.692 61.300 -0.013 0.000 1.309 253 I CB -0.117 37.883 38.000 0.000 0.000 1.415 253 I HN -0.213 nan 8.210 nan 0.000 0.492 254 K N 5.848 126.226 120.400 -0.036 0.000 2.240 254 K HA 0.504 4.823 4.320 -0.001 0.000 0.237 254 K C -0.108 176.410 176.600 -0.136 0.000 1.027 254 K CA -0.711 55.532 56.287 -0.074 0.000 0.937 254 K CB 1.213 33.673 32.500 -0.066 0.000 1.171 254 K HN 0.413 nan 8.250 nan 0.000 0.479 255 Q N 1.068 120.808 119.800 -0.100 0.000 2.310 255 Q HA 0.249 4.588 4.340 -0.001 0.000 0.270 255 Q C -1.329 174.675 176.000 0.007 0.000 1.025 255 Q CA -0.701 55.065 55.803 -0.061 0.000 0.772 255 Q CB 1.747 30.473 28.738 -0.020 0.000 1.253 255 Q HN 0.542 nan 8.270 nan 0.000 0.450 256 Y N 1.948 122.171 120.300 -0.129 0.000 2.328 256 Y HA 0.406 4.956 4.550 -0.001 0.000 0.333 256 Y C -0.585 175.267 175.900 -0.081 0.000 0.958 256 Y CA -0.465 57.630 58.100 -0.010 0.000 1.167 256 Y CB 1.442 39.919 38.460 0.027 0.000 1.151 256 Y HN 0.622 nan 8.280 nan 0.000 0.470 257 T N 2.456 116.569 114.554 -0.735 0.000 2.855 257 T HA 0.894 5.243 4.350 -0.001 0.000 0.281 257 T C 0.051 174.000 174.700 -1.251 0.000 1.007 257 T CA -0.332 61.294 62.100 -0.791 0.000 1.009 257 T CB 1.578 70.185 68.868 -0.435 0.000 0.983 257 T HN 0.916 nan 8.240 nan 0.000 0.455 258 G N 1.502 109.458 108.800 -1.407 0.000 3.042 258 G HA2 0.658 4.617 3.960 -0.001 0.000 0.278 258 G HA3 0.658 4.617 3.960 -0.001 0.000 0.278 258 G C -1.236 173.253 174.900 -0.685 0.000 1.371 258 G CA -1.012 43.441 45.100 -1.078 0.000 1.009 258 G HN 0.742 nan 8.290 nan 0.000 0.523 259 I N 1.689 122.184 120.570 -0.126 0.000 2.362 259 I HA 0.225 4.394 4.170 -0.001 0.000 0.289 259 I C -0.296 176.017 176.117 0.327 0.000 0.994 259 I CA -1.213 60.133 61.300 0.077 0.000 1.158 259 I CB 1.290 39.317 38.000 0.045 0.000 1.315 259 I HN 0.411 nan 8.210 nan 0.000 0.451 260 N N 5.316 124.228 118.700 0.354 0.000 2.406 260 N HA 0.066 4.805 4.740 -0.001 0.000 0.274 260 N C 1.065 176.658 175.510 0.139 0.000 1.249 260 N CA 0.202 53.405 53.050 0.255 0.000 0.951 260 N CB 1.246 39.838 38.487 0.176 0.000 1.241 260 N HN 0.741 nan 8.380 nan 0.000 0.485 261 A N 4.075 126.969 122.820 0.122 0.000 1.997 261 A HA -0.203 4.117 4.320 -0.001 0.000 0.221 261 A C 2.332 179.949 177.584 0.055 0.000 1.172 261 A CA 2.489 54.575 52.037 0.082 0.000 0.645 261 A CB -0.764 18.280 19.000 0.074 0.000 0.813 261 A HN 0.695 nan 8.150 nan 0.000 0.454 262 I N -1.977 118.619 120.570 0.044 0.000 2.685 262 I HA 0.423 4.592 4.170 -0.001 0.000 0.251 262 I C 2.751 178.888 176.117 0.032 0.000 1.102 262 I CA 1.863 63.181 61.300 0.030 0.000 1.442 262 I CB -1.653 36.357 38.000 0.017 0.000 1.194 262 I HN 0.545 nan 8.210 nan 0.000 0.448 263 S N 0.482 116.205 115.700 0.037 0.000 2.555 263 S HA 0.236 4.706 4.470 -0.001 0.000 0.230 263 S C 1.888 176.516 174.600 0.046 0.000 0.978 263 S CA 2.281 60.504 58.200 0.039 0.000 0.934 263 S CB -0.750 62.475 63.200 0.043 0.000 0.766 263 S HN 2.009 nan 8.310 nan 0.000 0.533 264 K N -1.782 118.651 120.400 0.055 0.000 3.104 264 K HA -0.080 4.239 4.320 -0.001 0.000 0.285 264 K C 0.447 177.078 176.600 0.051 0.000 1.136 264 K CA 2.480 58.797 56.287 0.051 0.000 0.842 264 K CB -2.994 29.526 32.500 0.033 0.000 1.217 264 K HN 1.707 nan 8.250 nan 0.000 0.467 265 K N 0.664 121.107 120.400 0.071 0.000 2.185 265 K HA 0.688 5.008 4.320 -0.001 0.000 0.240 265 K C -0.072 176.587 176.600 0.097 0.000 0.983 265 K CA -0.061 56.266 56.287 0.067 0.000 0.873 265 K CB 0.813 33.351 32.500 0.062 0.000 1.118 265 K HN 0.604 nan 8.250 nan 0.000 0.441 266 E N 0.366 120.594 120.200 0.046 0.000 2.331 266 E HA 0.535 4.884 4.350 -0.001 0.000 0.272 266 E C -0.881 175.762 176.600 0.071 0.000 1.036 266 E CA -0.425 55.966 56.400 -0.015 0.000 0.864 266 E CB 0.585 30.235 29.700 -0.084 0.000 1.035 266 E HN 0.514 nan 8.360 nan 0.000 0.408 267 F N -0.592 119.339 119.950 -0.031 0.000 2.561 267 F HA 0.564 5.090 4.527 -0.001 0.000 0.313 267 F C -0.826 174.956 175.800 -0.029 0.000 1.126 267 F CA -0.939 57.052 58.000 -0.014 0.000 0.918 267 F CB 1.224 40.229 39.000 0.010 0.000 1.199 267 F HN 0.132 nan 8.300 nan 0.000 0.444 268 S N 4.934 120.659 115.700 0.042 0.000 2.532 268 S HA 0.906 5.375 4.470 -0.001 0.000 0.301 268 S C -0.531 174.134 174.600 0.108 0.000 1.083 268 S CA -0.772 57.409 58.200 -0.032 0.000 1.025 268 S CB 2.047 65.207 63.200 -0.067 0.000 1.056 268 S HN 0.943 nan 8.310 nan 0.000 0.494 269 I N -1.925 118.710 120.570 0.109 0.000 3.074 269 I HA 0.633 4.802 4.170 -0.001 0.000 0.310 269 I C -1.543 174.603 176.117 0.048 0.000 1.153 269 I CA -1.063 60.307 61.300 0.117 0.000 0.993 269 I CB 1.894 40.007 38.000 0.188 0.000 1.237 269 I HN 0.335 nan 8.210 nan 0.000 0.443 270 D N 2.684 123.093 120.400 0.016 0.000 2.210 270 D HA 0.396 5.035 4.640 -0.001 0.000 0.249 270 D C -0.684 175.583 176.300 -0.055 0.000 1.078 270 D CA -0.099 53.885 54.000 -0.027 0.000 0.875 270 D CB 2.777 43.560 40.800 -0.028 0.000 1.175 270 D HN 0.243 nan 8.370 nan 0.000 0.440 271 V N 2.381 122.229 119.914 -0.110 0.000 2.347 271 V HA 0.559 4.678 4.120 -0.001 0.000 0.280 271 V C 0.924 176.996 176.094 -0.036 0.000 1.021 271 V CA -0.190 62.024 62.300 -0.144 0.000 0.847 271 V CB 1.361 32.938 31.823 -0.410 0.000 0.990 271 V HN 0.726 nan 8.190 nan 0.000 0.444 272 G N 2.202 110.998 108.800 -0.007 0.000 3.244 272 G HA2 0.173 4.133 3.960 -0.001 0.000 0.197 272 G HA3 0.173 4.133 3.960 -0.001 0.000 0.197 272 G C 0.705 175.725 174.900 0.200 0.000 1.531 272 G CA -0.072 45.090 45.100 0.104 0.000 0.747 272 G HN 0.529 nan 8.290 nan 0.000 0.763 273 Y N 2.096 122.388 120.300 -0.013 0.000 2.139 273 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 273 Y C 3.112 178.510 175.900 -0.838 0.000 1.179 273 Y CA 1.366 59.136 58.100 -0.549 0.000 1.161 273 Y CB 0.030 38.244 38.460 -0.411 0.000 0.970 273 Y HN 0.416 nan 8.280 nan 0.000 0.511 274 E N 1.696 121.717 120.200 -0.299 0.000 2.273 274 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 274 E C 1.640 178.082 176.600 -0.263 0.000 1.002 274 E CA 1.149 57.352 56.400 -0.328 0.000 0.828 274 E CB -0.568 28.991 29.700 -0.236 0.000 0.747 274 E HN 0.552 nan 8.360 nan 0.000 0.491 275 R N 0.126 120.548 120.500 -0.130 0.000 2.096 275 R HA -0.145 4.194 4.340 -0.001 0.000 0.240 275 R C 2.350 178.537 176.300 -0.188 0.000 1.139 275 R CA 2.278 58.418 56.100 0.065 0.000 0.952 275 R CB -0.530 30.046 30.300 0.460 0.000 0.854 275 R HN 0.456 nan 8.270 nan 0.000 0.436 276 F N -2.269 117.441 119.950 -0.400 0.000 2.717 276 F HA 0.291 4.817 4.527 -0.001 0.000 0.297 276 F C 1.542 177.178 175.800 -0.274 0.000 1.113 276 F CA -0.205 57.467 58.000 -0.547 0.000 1.319 276 F CB -0.405 38.172 39.000 -0.705 0.000 1.097 276 F HN -0.195 nan 8.300 nan 0.000 0.595 277 L N 1.062 121.841 121.223 -0.741 0.000 2.156 277 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 277 L C 2.688 179.611 176.870 0.089 0.000 1.095 277 L CA 1.082 55.764 54.840 -0.263 0.000 0.770 277 L CB -1.073 40.803 42.059 -0.306 0.000 0.914 277 L HN 0.430 nan 8.230 nan 0.000 0.439 278 G N 1.214 109.977 108.800 -0.062 0.000 2.552 278 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 278 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 278 G C -0.812 174.033 174.900 -0.091 0.000 1.240 278 G CA 0.733 45.849 45.100 0.028 0.000 0.796 278 G HN 0.282 nan 8.290 nan 0.000 0.568 279 P HA 0.006 nan 4.420 nan 0.000 0.225 279 P C 1.362 178.711 177.300 0.081 0.000 1.148 279 P CA 1.210 64.115 63.100 -0.326 0.000 0.779 279 P CB 0.122 31.477 31.700 -0.575 0.000 0.780 280 E N 0.746 120.993 120.200 0.079 0.000 2.160 280 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 280 E C 1.701 178.292 176.600 -0.016 0.000 0.991 280 E CA 0.905 57.401 56.400 0.160 0.000 0.810 280 E CB -1.248 28.485 29.700 0.055 0.000 0.742 280 E HN 0.333 nan 8.360 nan 0.000 0.466 281 I N -1.965 118.500 120.570 -0.176 0.000 2.800 281 I HA -0.198 3.971 4.170 -0.001 0.000 0.266 281 I C 1.356 177.311 176.117 -0.270 0.000 1.249 281 I CA 0.912 62.031 61.300 -0.302 0.000 1.458 281 I CB -0.405 37.369 38.000 -0.378 0.000 1.093 281 I HN -0.072 nan 8.210 nan 0.000 0.466 282 F N 1.285 121.051 119.950 -0.307 0.000 2.259 282 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 282 F C 1.765 177.133 175.800 -0.719 0.000 1.088 282 F CA 1.678 59.373 58.000 -0.508 0.000 1.358 282 F CB -0.396 38.180 39.000 -0.706 0.000 1.040 282 F HN 0.038 nan 8.300 nan 0.000 0.505 283 F N -2.472 117.473 119.950 -0.009 0.000 2.582 283 F HA 0.116 4.642 4.527 -0.002 0.000 0.290 283 F C 0.534 175.978 175.800 -0.594 0.000 1.115 283 F CA 0.415 58.244 58.000 -0.284 0.000 1.445 283 F CB -0.438 38.359 39.000 -0.339 0.000 1.126 283 F HN -0.123 nan 8.300 nan 0.000 0.574 284 H N -0.845 118.120 119.070 -0.175 0.000 2.379 284 H HA 0.239 4.794 4.556 -0.002 0.000 0.229 284 H C -2.054 173.096 175.328 -0.297 0.000 1.423 284 H CA -1.632 54.217 56.048 -0.333 0.000 1.375 284 H CB 0.423 29.694 29.762 -0.817 0.000 1.592 284 H HN -0.144 nan 8.280 nan 0.000 0.507 285 P HA -0.300 nan 4.420 nan 0.000 0.218 285 P C 1.557 178.869 177.300 0.020 0.000 1.152 285 P CA 1.685 64.785 63.100 -0.000 0.000 0.857 285 P CB 0.311 32.129 31.700 0.196 0.000 0.787 286 E N -1.274 118.968 120.200 0.070 0.000 2.219 286 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 286 E C 1.456 178.147 176.600 0.152 0.000 0.998 286 E CA 1.088 57.551 56.400 0.105 0.000 0.818 286 E CB -1.236 28.536 29.700 0.121 0.000 0.741 286 E HN 0.136 nan 8.360 nan 0.000 0.477 287 F N 1.320 121.181 119.950 -0.147 0.000 2.192 287 F HA -0.116 4.409 4.527 -0.002 0.000 0.301 287 F C 2.337 177.886 175.800 -0.418 0.000 1.079 287 F CA 1.261 59.103 58.000 -0.263 0.000 1.303 287 F CB -0.397 38.389 39.000 -0.357 0.000 1.024 287 F HN 0.267 nan 8.300 nan 0.000 0.494 288 A N -1.877 120.799 122.820 -0.240 0.000 2.263 288 A HA 0.170 4.489 4.320 -0.001 0.000 0.200 288 A C 0.528 178.023 177.584 -0.148 0.000 1.428 288 A CA -0.174 51.676 52.037 -0.312 0.000 1.050 288 A CB -0.185 18.483 19.000 -0.553 0.000 1.226 288 A HN 0.266 nan 8.150 nan 0.000 0.501 289 N N 0.477 119.133 118.700 -0.073 0.000 2.479 289 N HA 0.392 5.131 4.740 -0.001 0.000 0.261 289 N C -2.301 173.228 175.510 0.030 0.000 0.979 289 N CA -1.752 51.294 53.050 -0.006 0.000 0.930 289 N CB 1.929 40.439 38.487 0.039 0.000 1.172 289 N HN -0.162 nan 8.380 nan 0.000 0.499 290 P HA -0.074 nan 4.420 nan 0.000 0.217 290 P C -0.045 177.280 177.300 0.041 0.000 1.150 290 P CA 0.991 64.104 63.100 0.022 0.000 0.832 290 P CB 0.280 31.988 31.700 0.012 0.000 0.787 291 D N -2.137 118.303 120.400 0.067 0.000 2.349 291 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 291 D C -0.053 176.354 176.300 0.179 0.000 1.029 291 D CA 0.525 54.580 54.000 0.092 0.000 0.879 291 D CB -0.037 40.810 40.800 0.080 0.000 0.906 291 D HN 0.186 nan 8.370 nan 0.000 0.528 292 F N 0.476 120.416 119.950 -0.017 0.000 2.574 292 F HA 0.249 4.777 4.527 0.001 0.000 0.313 292 F C 0.753 176.545 175.800 -0.014 0.000 1.130 292 F CA -0.569 57.421 58.000 -0.017 0.000 0.936 292 F CB 1.943 40.926 39.000 -0.027 0.000 1.219 292 F HN -0.236 nan 8.300 nan 0.000 0.445 293 T N -0.005 114.179 114.554 -0.617 0.000 2.966 293 T HA 0.143 4.493 4.350 -0.001 0.000 0.254 293 T C 0.508 174.912 174.700 -0.493 0.000 0.961 293 T CA -0.094 61.773 62.100 -0.388 0.000 0.915 293 T CB -0.235 68.514 68.868 -0.198 0.000 1.186 293 T HN 0.566 nan 8.240 nan 0.000 0.505 294 Q N 3.168 122.450 119.800 -0.863 0.000 2.247 294 Q HA 0.204 4.543 4.340 -0.001 0.000 0.288 294 Q C -2.571 173.269 176.000 -0.267 0.000 1.079 294 Q CA -1.548 53.944 55.803 -0.518 0.000 0.932 294 Q CB 0.419 28.868 28.738 -0.481 0.000 1.133 294 Q HN 0.197 nan 8.270 nan 0.000 0.377 295 P HA -0.028 nan 4.420 nan 0.000 0.271 295 P C 0.381 177.684 177.300 0.004 0.000 1.218 295 P CA 0.014 63.070 63.100 -0.073 0.000 0.780 295 P CB 0.602 32.251 31.700 -0.086 0.000 0.901 296 I N 2.185 122.747 120.570 -0.014 0.000 2.194 296 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 296 I C 1.784 177.911 176.117 0.018 0.000 1.093 296 I CA 2.209 63.513 61.300 0.007 0.000 1.355 296 I CB -0.168 37.763 38.000 -0.115 0.000 1.046 296 I HN 0.356 nan 8.210 nan 0.000 0.413 297 S N -0.213 115.506 115.700 0.033 0.000 2.400 297 S HA -0.249 4.220 4.470 -0.001 0.000 0.232 297 S C 1.790 176.419 174.600 0.049 0.000 1.025 297 S CA 1.507 59.735 58.200 0.047 0.000 0.993 297 S CB -0.577 62.661 63.200 0.064 0.000 0.808 297 S HN 0.612 nan 8.310 nan 0.000 0.478 298 E N 0.671 120.894 120.200 0.038 0.000 2.076 298 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 298 E C 2.101 178.735 176.600 0.055 0.000 0.979 298 E CA 0.955 57.378 56.400 0.038 0.000 0.807 298 E CB -0.198 29.508 29.700 0.009 0.000 0.761 298 E HN 0.379 nan 8.360 nan 0.000 0.454 299 V N 0.879 120.835 119.914 0.070 0.000 2.332 299 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 299 V C 2.299 178.434 176.094 0.068 0.000 1.055 299 V CA 1.290 63.645 62.300 0.092 0.000 1.038 299 V CB -0.351 31.555 31.823 0.139 0.000 0.651 299 V HN 0.147 nan 8.190 nan 0.000 0.450 300 V N 0.543 120.493 119.914 0.059 0.000 2.343 300 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 300 V C 2.330 178.457 176.094 0.054 0.000 1.051 300 V CA 2.395 64.723 62.300 0.046 0.000 1.036 300 V CB -0.668 31.185 31.823 0.049 0.000 0.654 300 V HN 0.666 nan 8.190 nan 0.000 0.451 301 D N -0.020 120.439 120.400 0.099 0.000 2.117 301 D HA -0.223 4.416 4.640 -0.001 0.000 0.198 301 D C 2.205 178.559 176.300 0.090 0.000 0.982 301 D CA 1.653 55.745 54.000 0.153 0.000 0.828 301 D CB -0.112 40.776 40.800 0.145 0.000 0.967 301 D HN 0.538 nan 8.370 nan 0.000 0.464 302 E N -0.471 119.769 120.200 0.066 0.000 2.077 302 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 302 E C 2.137 178.757 176.600 0.032 0.000 0.989 302 E CA 1.116 57.547 56.400 0.052 0.000 0.800 302 E CB 0.075 29.809 29.700 0.056 0.000 0.746 302 E HN 0.170 nan 8.360 nan 0.000 0.452 303 V N 1.326 121.253 119.914 0.022 0.000 2.295 303 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 303 V C 2.383 178.451 176.094 -0.042 0.000 1.049 303 V CA 1.732 64.033 62.300 0.001 0.000 1.024 303 V CB -0.389 31.433 31.823 -0.002 0.000 0.648 303 V HN 0.352 nan 8.190 nan 0.000 0.447 304 I N -0.456 120.054 120.570 -0.101 0.000 2.315 304 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 304 I C 2.624 178.663 176.117 -0.130 0.000 1.117 304 I CA 1.080 62.247 61.300 -0.220 0.000 1.404 304 I CB -0.413 37.233 38.000 -0.590 0.000 1.071 304 I HN 0.319 nan 8.210 nan 0.000 0.419 305 Q N 0.486 120.267 119.800 -0.031 0.000 2.224 305 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 305 Q C 1.764 177.773 176.000 0.014 0.000 0.970 305 Q CA 1.005 56.825 55.803 0.027 0.000 0.865 305 Q CB -0.477 28.302 28.738 0.067 0.000 0.922 305 Q HN 0.529 nan 8.270 nan 0.000 0.445 306 N N -0.261 118.442 118.700 0.005 0.000 2.396 306 N HA -0.055 4.684 4.740 -0.001 0.000 0.180 306 N C 0.484 175.997 175.510 0.005 0.000 1.028 306 N CA 0.187 53.244 53.050 0.011 0.000 0.893 306 N CB 0.056 38.554 38.487 0.017 0.000 0.967 306 N HN 0.168 nan 8.380 nan 0.000 0.440 307 C N 1.360 120.653 119.300 -0.012 0.000 2.563 307 C HA 0.281 4.741 4.460 -0.001 0.000 0.358 307 C C -1.913 173.076 174.990 -0.001 0.000 1.336 307 C CA -1.146 57.866 59.018 -0.011 0.000 2.454 307 C CB 0.498 28.218 27.740 -0.033 0.000 2.448 307 C HN 0.212 nan 8.230 nan 0.000 0.670 308 P HA 0.029 nan 4.420 nan 0.000 0.265 308 P C 0.975 178.284 177.300 0.015 0.000 1.193 308 P CA 0.275 63.383 63.100 0.014 0.000 0.765 308 P CB 0.213 31.924 31.700 0.018 0.000 0.823 309 I N 3.098 123.681 120.570 0.022 0.000 2.113 309 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 309 I C 1.377 177.514 176.117 0.033 0.000 1.057 309 I CA 2.143 63.461 61.300 0.031 0.000 1.314 309 I CB -1.533 36.486 38.000 0.032 0.000 1.022 309 I HN 0.460 nan 8.210 nan 0.000 0.408 310 D N 0.075 120.492 120.400 0.029 0.000 2.354 310 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 310 D C 1.644 177.963 176.300 0.031 0.000 0.970 310 D CA 0.507 54.525 54.000 0.031 0.000 0.905 310 D CB -0.505 40.312 40.800 0.028 0.000 0.903 310 D HN 0.307 nan 8.370 nan 0.000 0.508 311 V N -0.703 119.225 119.914 0.023 0.000 3.346 311 V HA 0.169 4.289 4.120 -0.001 0.000 0.309 311 V C 1.543 177.634 176.094 -0.004 0.000 1.457 311 V CA -0.220 62.090 62.300 0.017 0.000 1.069 311 V CB -0.070 31.761 31.823 0.014 0.000 0.944 311 V HN -0.011 nan 8.190 nan 0.000 0.449 312 R N -0.005 120.495 120.500 0.000 0.000 2.092 312 R HA -0.046 4.294 4.340 -0.001 0.000 0.231 312 R C 2.234 178.555 176.300 0.036 0.000 1.119 312 R CA 1.502 57.574 56.100 -0.046 0.000 0.970 312 R CB -0.170 30.146 30.300 0.027 0.000 0.864 312 R HN 0.420 nan 8.270 nan 0.000 0.440 313 R N -0.003 120.578 120.500 0.135 0.000 2.090 313 R HA -0.034 4.305 4.340 -0.001 0.000 0.228 313 R C -0.751 175.626 176.300 0.129 0.000 1.110 313 R CA 0.957 57.174 56.100 0.196 0.000 0.973 313 R CB -0.878 29.502 30.300 0.132 0.000 0.869 313 R HN 0.168 nan 8.270 nan 0.000 0.440 314 P HA -0.131 nan 4.420 nan 0.000 0.217 314 P C 1.005 178.332 177.300 0.044 0.000 1.150 314 P CA 1.173 64.307 63.100 0.057 0.000 0.832 314 P CB 0.070 31.795 31.700 0.042 0.000 0.787 315 L N -2.757 118.463 121.223 -0.006 0.000 2.027 315 L HA -0.179 4.160 4.340 -0.001 0.000 0.206 315 L C 2.393 179.242 176.870 -0.035 0.000 1.074 315 L CA 1.500 56.302 54.840 -0.063 0.000 0.745 315 L CB -1.086 40.868 42.059 -0.175 0.000 0.898 315 L HN -0.030 nan 8.230 nan 0.000 0.433 316 Y N 0.326 120.640 120.300 0.024 0.000 2.274 316 Y HA -0.227 4.323 4.550 -0.001 0.000 0.290 316 Y C 2.559 178.471 175.900 0.019 0.000 1.145 316 Y CA 1.195 59.306 58.100 0.018 0.000 1.203 316 Y CB -0.359 38.109 38.460 0.014 0.000 0.984 316 Y HN 0.065 nan 8.280 nan 0.000 0.533 317 K N -0.015 120.491 120.400 0.177 0.000 2.366 317 K HA -0.060 4.259 4.320 -0.001 0.000 0.198 317 K C 0.273 176.928 176.600 0.091 0.000 1.044 317 K CA 0.545 56.900 56.287 0.114 0.000 0.973 317 K CB -0.041 32.514 32.500 0.092 0.000 0.767 317 K HN 0.207 nan 8.250 nan 0.000 0.475 318 N N 0.705 119.456 118.700 0.086 0.000 2.752 318 N HA 0.184 4.923 4.740 -0.001 0.000 0.260 318 N C -1.381 174.168 175.510 0.065 0.000 1.562 318 N CA -0.197 52.901 53.050 0.078 0.000 0.788 318 N CB 0.564 39.101 38.487 0.084 0.000 1.192 318 N HN -0.055 nan 8.380 nan 0.000 0.503 319 I N 2.737 123.346 120.570 0.065 0.000 2.287 319 I HA 0.213 4.382 4.170 -0.001 0.000 0.290 319 I C 0.050 176.200 176.117 0.055 0.000 1.069 319 I CA -0.581 60.750 61.300 0.053 0.000 1.237 319 I CB 1.064 39.096 38.000 0.053 0.000 1.418 319 I HN 0.002 nan 8.210 nan 0.000 0.481 320 V N 7.257 127.204 119.914 0.055 0.000 2.644 320 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 320 V C 0.312 176.434 176.094 0.047 0.000 1.053 320 V CA -0.607 61.731 62.300 0.063 0.000 0.987 320 V CB 1.865 33.732 31.823 0.073 0.000 1.006 320 V HN 0.469 nan 8.190 nan 0.000 0.472 321 L N 2.629 123.863 121.223 0.018 0.000 2.334 321 L HA 0.783 5.123 4.340 -0.001 0.000 0.272 321 L C -0.050 176.798 176.870 -0.036 0.000 1.020 321 L CA -0.172 54.659 54.840 -0.014 0.000 0.812 321 L CB 1.933 43.967 42.059 -0.042 0.000 1.264 321 L HN 0.718 nan 8.230 nan 0.000 0.439 322 S N 0.627 116.305 115.700 -0.038 0.000 2.543 322 S HA 0.798 5.268 4.470 -0.001 0.000 0.273 322 S C -0.711 173.862 174.600 -0.045 0.000 1.152 322 S CA 0.208 58.400 58.200 -0.013 0.000 0.910 322 S CB 1.651 64.873 63.200 0.037 0.000 1.105 322 S HN 1.203 nan 8.310 nan 0.000 0.465 323 G N 1.983 110.747 108.800 -0.060 0.000 2.539 323 G HA2 0.255 4.215 3.960 -0.001 0.000 0.686 323 G HA3 0.255 4.215 3.960 -0.001 0.000 0.686 323 G C 0.652 175.440 174.900 -0.186 0.000 1.258 323 G CA -0.033 45.018 45.100 -0.081 0.000 0.846 323 G HN 1.504 nan 8.290 nan 0.000 0.647 324 G N -0.342 108.340 108.800 -0.197 0.000 2.422 324 G HA2 0.085 4.045 3.960 -0.001 0.000 0.218 324 G HA3 0.085 4.045 3.960 -0.001 0.000 0.218 324 G C 1.967 176.657 174.900 -0.349 0.000 1.140 324 G CA 1.950 46.873 45.100 -0.295 0.000 0.775 324 G HN 1.321 nan 8.290 nan 0.000 0.545 325 S N 0.073 115.632 115.700 -0.236 0.000 2.507 325 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 325 S C 2.357 176.738 174.600 -0.366 0.000 0.988 325 S CA 1.501 59.590 58.200 -0.185 0.000 0.944 325 S CB -0.183 63.092 63.200 0.124 0.000 0.762 325 S HN 0.685 nan 8.310 nan 0.000 0.526 326 T N -1.473 112.769 114.554 -0.520 0.000 3.122 326 T HA 0.241 4.590 4.350 -0.001 0.000 0.250 326 T C 1.328 175.705 174.700 -0.538 0.000 1.067 326 T CA -0.081 61.517 62.100 -0.837 0.000 0.966 326 T CB -0.145 68.382 68.868 -0.569 0.000 1.002 326 T HN 0.083 nan 8.240 nan 0.000 0.542 327 M N 0.885 120.173 119.600 -0.520 0.000 2.562 327 M HA 0.314 4.793 4.480 -0.001 0.000 0.257 327 M C -0.295 175.857 176.300 -0.247 0.000 1.099 327 M CA -0.312 54.759 55.300 -0.382 0.000 1.099 327 M CB -1.143 31.208 32.600 -0.415 0.000 1.427 327 M HN 0.273 nan 8.290 nan 0.000 0.489 328 F N 1.587 121.522 119.950 -0.024 0.000 2.608 328 F HA 0.056 4.582 4.527 -0.001 0.000 0.380 328 F C 1.390 177.304 175.800 0.189 0.000 1.083 328 F CA -0.045 58.029 58.000 0.123 0.000 1.266 328 F CB -0.211 38.910 39.000 0.202 0.000 1.076 328 F HN 0.046 nan 8.300 nan 0.000 0.574 329 R N 3.561 124.295 120.500 0.390 0.000 2.583 329 R HA -0.100 4.240 4.340 -0.001 0.000 0.274 329 R C 0.294 176.791 176.300 0.329 0.000 0.998 329 R CA 0.588 56.865 56.100 0.296 0.000 1.081 329 R CB 0.037 30.494 30.300 0.261 0.000 0.940 329 R HN 0.864 nan 8.270 nan 0.000 0.413 330 D N 2.558 123.098 120.400 0.233 0.000 3.028 330 D HA -0.280 4.360 4.640 -0.001 0.000 0.207 330 D C 0.606 177.022 176.300 0.192 0.000 1.100 330 D CA 1.354 55.463 54.000 0.181 0.000 0.995 330 D CB -1.168 39.734 40.800 0.171 0.000 1.108 330 D HN 0.594 nan 8.370 nan 0.000 0.421 331 F N 1.356 121.395 119.950 0.148 0.000 2.091 331 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 331 F C 2.316 178.173 175.800 0.096 0.000 1.103 331 F CA 2.745 60.843 58.000 0.164 0.000 1.228 331 F CB -0.502 38.583 39.000 0.141 0.000 0.984 331 F HN 0.042 nan 8.300 nan 0.000 0.477 332 G N -0.054 108.796 108.800 0.083 0.000 2.421 332 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 332 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 332 G C 1.794 176.645 174.900 -0.082 0.000 1.171 332 G CA 0.758 45.836 45.100 -0.037 0.000 0.775 332 G HN 0.403 nan 8.290 nan 0.000 0.543 333 R N 0.237 120.715 120.500 -0.036 0.000 2.080 333 R HA -0.142 4.197 4.340 -0.001 0.000 0.236 333 R C 2.571 178.807 176.300 -0.108 0.000 1.137 333 R CA 1.871 57.941 56.100 -0.049 0.000 0.943 333 R CB -0.262 30.029 30.300 -0.016 0.000 0.846 333 R HN 0.258 nan 8.270 nan 0.000 0.431 334 R N 0.836 121.241 120.500 -0.158 0.000 2.120 334 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 334 R C 2.117 178.242 176.300 -0.292 0.000 1.123 334 R CA 1.378 57.299 56.100 -0.299 0.000 0.975 334 R CB -0.710 29.305 30.300 -0.474 0.000 0.866 334 R HN 0.446 nan 8.270 nan 0.000 0.446 335 L N -0.210 120.873 121.223 -0.234 0.000 2.131 335 L HA -0.083 4.257 4.340 -0.001 0.000 0.206 335 L C 2.403 179.214 176.870 -0.098 0.000 1.087 335 L CA 1.531 56.279 54.840 -0.153 0.000 0.767 335 L CB -0.266 41.603 42.059 -0.317 0.000 0.917 335 L HN 0.409 nan 8.230 nan 0.000 0.441 336 Q N -0.241 119.501 119.800 -0.096 0.000 2.119 336 Q HA -0.260 4.079 4.340 -0.001 0.000 0.201 336 Q C 2.328 178.291 176.000 -0.062 0.000 0.972 336 Q CA 1.379 57.148 55.803 -0.056 0.000 0.847 336 Q CB 0.036 28.748 28.738 -0.042 0.000 0.903 336 Q HN 0.370 nan 8.270 nan 0.000 0.433 337 R N 0.143 120.592 120.500 -0.085 0.000 2.070 337 R HA -0.156 4.184 4.340 -0.001 0.000 0.233 337 R C 1.421 177.672 176.300 -0.082 0.000 1.137 337 R CA 1.950 57.999 56.100 -0.084 0.000 0.945 337 R CB -0.099 30.138 30.300 -0.104 0.000 0.845 337 R HN 0.290 nan 8.270 nan 0.000 0.430 338 D N 0.630 120.971 120.400 -0.099 0.000 2.178 338 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 338 D C 1.738 178.015 176.300 -0.038 0.000 0.980 338 D CA 0.750 54.707 54.000 -0.073 0.000 0.842 338 D CB -0.131 40.624 40.800 -0.074 0.000 0.948 338 D HN 0.173 nan 8.370 nan 0.000 0.472 339 L N 0.784 121.989 121.223 -0.029 0.000 2.179 339 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 339 L C 1.796 178.637 176.870 -0.049 0.000 1.096 339 L CA 1.529 56.363 54.840 -0.009 0.000 0.779 339 L CB -0.161 41.914 42.059 0.027 0.000 0.922 339 L HN -0.176 nan 8.230 nan 0.000 0.443 340 K N -0.757 119.606 120.400 -0.062 0.000 2.148 340 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 340 K C 2.173 178.728 176.600 -0.075 0.000 1.050 340 K CA 1.110 57.347 56.287 -0.083 0.000 0.942 340 K CB 0.013 32.472 32.500 -0.068 0.000 0.724 340 K HN 0.360 nan 8.250 nan 0.000 0.446 341 R N -0.077 120.388 120.500 -0.058 0.000 2.062 341 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 341 R C 2.403 178.677 176.300 -0.044 0.000 1.136 341 R CA 1.721 57.793 56.100 -0.048 0.000 0.948 341 R CB -0.569 29.706 30.300 -0.042 0.000 0.845 341 R HN 0.111 nan 8.270 nan 0.000 0.430 342 T N 0.807 115.339 114.554 -0.037 0.000 2.665 342 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 342 T C 1.848 176.525 174.700 -0.039 0.000 1.035 342 T CA 1.588 63.673 62.100 -0.025 0.000 1.151 342 T CB -0.289 68.576 68.868 -0.005 0.000 0.862 342 T HN 0.094 nan 8.240 nan 0.000 0.438 343 V N 1.295 121.164 119.914 -0.075 0.000 2.667 343 V HA -0.095 4.025 4.120 -0.001 0.000 0.252 343 V C 1.838 177.874 176.094 -0.097 0.000 1.065 343 V CA 1.706 63.935 62.300 -0.118 0.000 1.083 343 V CB -0.418 31.243 31.823 -0.270 0.000 0.692 343 V HN 0.341 nan 8.190 nan 0.000 0.468 344 D N 0.517 120.869 120.400 -0.081 0.000 2.123 344 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 344 D C 2.231 178.506 176.300 -0.043 0.000 0.976 344 D CA 1.557 55.519 54.000 -0.062 0.000 0.831 344 D CB -0.236 40.531 40.800 -0.055 0.000 0.974 344 D HN 0.529 nan 8.370 nan 0.000 0.469 345 A N 1.180 123.978 122.820 -0.036 0.000 1.845 345 A HA -0.197 4.122 4.320 -0.001 0.000 0.215 345 A C 2.197 179.769 177.584 -0.020 0.000 1.195 345 A CA 1.685 53.708 52.037 -0.024 0.000 0.616 345 A CB -0.621 18.368 19.000 -0.019 0.000 0.832 345 A HN 0.111 nan 8.150 nan 0.000 0.443 346 R N -1.112 119.376 120.500 -0.020 0.000 2.117 346 R HA -0.163 4.177 4.340 -0.001 0.000 0.243 346 R C 1.855 178.147 176.300 -0.014 0.000 1.143 346 R CA 1.717 57.809 56.100 -0.012 0.000 0.968 346 R CB -0.369 29.927 30.300 -0.006 0.000 0.863 346 R HN 0.408 nan 8.270 nan 0.000 0.444 347 L N 1.056 122.264 121.223 -0.024 0.000 2.376 347 L HA -0.061 4.279 4.340 -0.001 0.000 0.219 347 L C 2.139 178.999 176.870 -0.017 0.000 1.133 347 L CA 1.553 56.379 54.840 -0.023 0.000 0.816 347 L CB -0.284 41.753 42.059 -0.037 0.000 0.933 347 L HN 0.105 nan 8.230 nan 0.000 0.449 348 K N -1.158 119.231 120.400 -0.018 0.000 2.044 348 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 348 K C 2.017 178.611 176.600 -0.009 0.000 1.049 348 K CA 0.938 57.216 56.287 -0.014 0.000 0.945 348 K CB -0.019 32.471 32.500 -0.015 0.000 0.724 348 K HN 0.125 nan 8.250 nan 0.000 0.440 349 L N 1.410 122.628 121.223 -0.008 0.000 2.013 349 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 349 L C 2.377 179.246 176.870 -0.003 0.000 1.073 349 L CA 1.631 56.468 54.840 -0.005 0.000 0.753 349 L CB -0.857 41.201 42.059 -0.003 0.000 0.890 349 L HN 0.140 nan 8.230 nan 0.000 0.432 350 S N -0.907 114.791 115.700 -0.002 0.000 2.359 350 S HA -0.314 4.156 4.470 -0.001 0.000 0.222 350 S C 1.971 176.570 174.600 -0.001 0.000 1.038 350 S CA 1.703 59.903 58.200 -0.000 0.000 1.051 350 S CB -0.392 62.808 63.200 0.001 0.000 0.944 350 S HN 0.509 nan 8.310 nan 0.000 0.433 351 E N 0.740 120.938 120.200 -0.003 0.000 2.130 351 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 351 E C 2.041 178.639 176.600 -0.003 0.000 0.998 351 E CA 1.303 57.701 56.400 -0.003 0.000 0.806 351 E CB -0.051 29.645 29.700 -0.006 0.000 0.738 351 E HN 0.582 nan 8.360 nan 0.000 0.459 352 E N 0.022 120.220 120.200 -0.003 0.000 2.031 352 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 352 E C 0.889 177.488 176.600 -0.001 0.000 0.994 352 E CA 0.368 56.766 56.400 -0.003 0.000 0.800 352 E CB 0.041 29.739 29.700 -0.003 0.000 0.752 352 E HN 0.184 nan 8.360 nan 0.000 0.447 361 K N 3.414 123.813 120.400 -0.002 0.000 2.511 361 K HA 0.158 4.477 4.320 -0.001 0.000 0.280 361 K C -1.920 174.671 176.600 -0.013 0.000 1.008 361 K CA -0.812 55.472 56.287 -0.005 0.000 1.050 361 K CB 0.059 32.560 32.500 0.002 0.000 0.889 361 K HN 0.147 nan 8.250 nan 0.000 0.484 362 P HA -0.091 nan 4.420 nan 0.000 0.264 362 P C -0.711 176.562 177.300 -0.044 0.000 1.179 362 P CA 0.490 63.568 63.100 -0.037 0.000 0.763 362 P CB 0.345 32.026 31.700 -0.032 0.000 0.806 363 I N 2.270 122.790 120.570 -0.083 0.000 2.315 363 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 363 I C 0.616 176.667 176.117 -0.109 0.000 1.006 363 I CA -0.537 60.698 61.300 -0.109 0.000 1.265 363 I CB 0.786 38.642 38.000 -0.239 0.000 1.387 363 I HN 0.250 nan 8.210 nan 0.000 0.475 364 D N 7.070 127.444 120.400 -0.043 0.000 2.338 364 D HA 0.142 4.781 4.640 -0.001 0.000 0.255 364 D C -0.650 175.648 176.300 -0.003 0.000 1.237 364 D CA -0.011 53.977 54.000 -0.020 0.000 0.883 364 D CB 0.989 41.796 40.800 0.013 0.000 1.087 364 D HN 0.084 nan 8.370 nan 0.000 0.485 365 V N 5.397 125.292 119.914 -0.032 0.000 2.350 365 V HA 0.288 4.408 4.120 -0.001 0.000 0.276 365 V C 0.172 176.283 176.094 0.029 0.000 1.028 365 V CA -0.495 61.809 62.300 0.008 0.000 0.860 365 V CB 1.162 32.955 31.823 -0.049 0.000 0.990 365 V HN 0.522 nan 8.190 nan 0.000 0.453 366 Q N 3.624 123.461 119.800 0.061 0.000 2.292 366 Q HA 0.565 4.904 4.340 -0.001 0.000 0.270 366 Q C -1.788 174.243 176.000 0.051 0.000 1.024 366 Q CA -0.461 55.369 55.803 0.046 0.000 0.768 366 Q CB 2.569 31.337 28.738 0.049 0.000 1.250 366 Q HN 0.561 nan 8.270 nan 0.000 0.447 367 V N 5.833 125.766 119.914 0.032 0.000 2.293 367 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 367 V C 0.078 176.190 176.094 0.030 0.000 1.021 367 V CA -0.634 61.683 62.300 0.028 0.000 0.815 367 V CB 1.021 32.844 31.823 0.000 0.000 1.025 367 V HN 0.708 nan 8.190 nan 0.000 0.448 368 I N 4.885 125.483 120.570 0.046 0.000 2.588 368 I HA 0.278 4.447 4.170 -0.001 0.000 0.283 368 I C 0.745 176.874 176.117 0.020 0.000 1.119 368 I CA 0.637 61.969 61.300 0.053 0.000 1.419 368 I CB 1.093 39.150 38.000 0.096 0.000 1.394 368 I HN 0.711 nan 8.210 nan 0.000 0.562 369 T N 4.149 118.696 114.554 -0.011 0.000 2.893 369 T HA 0.673 5.022 4.350 -0.001 0.000 0.293 369 T C -0.557 174.070 174.700 -0.123 0.000 1.027 369 T CA -0.744 61.289 62.100 -0.112 0.000 0.988 369 T CB 2.323 71.144 68.868 -0.077 0.000 1.043 369 T HN 0.797 nan 8.240 nan 0.000 0.461 370 H N 0.782 119.777 119.070 -0.125 0.000 2.943 370 H HA 0.460 5.016 4.556 -0.001 0.000 0.323 370 H C -0.078 175.093 175.328 -0.261 0.000 1.296 370 H CA -0.824 55.091 56.048 -0.221 0.000 1.155 370 H CB 0.655 30.343 29.762 -0.124 0.000 1.882 370 H HN 0.608 nan 8.280 nan 0.000 0.553 371 H N 0.396 119.554 119.070 0.147 0.000 2.428 371 H HA 0.022 4.577 4.556 -0.001 0.000 0.296 371 H C 1.505 176.855 175.328 0.035 0.000 1.062 371 H CA 1.143 57.209 56.048 0.031 0.000 1.350 371 H CB 0.394 30.143 29.762 -0.021 0.000 1.403 371 H HN 0.388 nan 8.280 nan 0.000 0.533 372 M N 1.223 120.981 119.600 0.263 0.000 2.633 372 M HA 0.036 4.515 4.480 -0.001 0.000 0.226 372 M C 1.543 177.969 176.300 0.209 0.000 1.137 372 M CA 0.249 55.596 55.300 0.079 0.000 1.020 372 M CB -0.648 31.701 32.600 -0.419 0.000 1.675 372 M HN 0.241 nan 8.290 nan 0.000 0.500 373 Q N 0.690 120.539 119.800 0.081 0.000 2.096 373 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 373 Q C 2.079 177.994 176.000 -0.141 0.000 0.982 373 Q CA 1.691 57.423 55.803 -0.117 0.000 0.850 373 Q CB -0.426 28.091 28.738 -0.368 0.000 0.901 373 Q HN 0.409 nan 8.270 nan 0.000 0.422 374 R N 0.489 120.818 120.500 -0.284 0.000 2.170 374 R HA -0.174 4.166 4.340 -0.001 0.000 0.242 374 R C 0.107 176.032 176.300 -0.625 0.000 1.145 374 R CA 1.614 57.376 56.100 -0.563 0.000 0.984 374 R CB -0.140 29.664 30.300 -0.828 0.000 0.869 374 R HN 0.409 nan 8.270 nan 0.000 0.455 375 Y N -1.692 118.641 120.300 0.055 0.000 2.658 375 Y HA 0.455 5.004 4.550 -0.001 0.000 0.273 375 Y C 1.129 177.172 175.900 0.238 0.000 0.992 375 Y CA -0.321 57.860 58.100 0.134 0.000 1.105 375 Y CB 0.402 38.935 38.460 0.122 0.000 1.188 375 Y HN 0.104 nan 8.280 nan 0.000 0.616 376 A N 0.059 123.053 122.820 0.291 0.000 1.873 376 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 376 A C 2.117 179.863 177.584 0.270 0.000 1.193 376 A CA 2.483 54.702 52.037 0.304 0.000 0.629 376 A CB -0.849 18.307 19.000 0.259 0.000 0.826 376 A HN 0.327 nan 8.150 nan 0.000 0.447 377 V N -2.223 117.818 119.914 0.212 0.000 2.255 377 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 377 V C 2.195 178.373 176.094 0.140 0.000 1.051 377 V CA 2.168 64.548 62.300 0.135 0.000 1.018 377 V CB -1.087 30.812 31.823 0.126 0.000 0.641 377 V HN 0.841 nan 8.190 nan 0.000 0.445 378 W N 0.075 121.440 121.300 0.107 0.000 2.335 378 W HA -0.284 4.376 4.660 -0.001 0.000 0.311 378 W C 2.391 178.943 176.519 0.055 0.000 1.213 378 W CA 2.135 59.520 57.345 0.067 0.000 1.274 378 W CB -0.500 29.000 29.460 0.068 0.000 1.148 378 W HN 0.309 nan 8.180 nan 0.000 0.498 379 F N 1.046 121.183 119.950 0.313 0.000 2.095 379 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 379 F C 2.291 178.020 175.800 -0.120 0.000 1.104 379 F CA 2.659 60.750 58.000 0.152 0.000 1.232 379 F CB -1.066 38.050 39.000 0.193 0.000 0.987 379 F HN -0.101 nan 8.300 nan 0.000 0.475 380 G N -0.505 108.186 108.800 -0.182 0.000 2.442 380 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 380 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 380 G C 1.905 176.526 174.900 -0.465 0.000 1.141 380 G CA 0.722 45.596 45.100 -0.376 0.000 0.763 380 G HN 0.652 nan 8.290 nan 0.000 0.554 381 G N 0.226 108.766 108.800 -0.434 0.000 2.402 381 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 381 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 381 G C 2.072 176.572 174.900 -0.667 0.000 1.162 381 G CA 1.498 46.303 45.100 -0.492 0.000 0.777 381 G HN 0.490 nan 8.290 nan 0.000 0.539 382 S N -0.237 114.933 115.700 -0.884 0.000 2.368 382 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 382 S C 2.509 176.761 174.600 -0.580 0.000 1.030 382 S CA 1.486 59.169 58.200 -0.861 0.000 0.999 382 S CB -0.241 62.357 63.200 -1.003 0.000 0.844 382 S HN 0.179 nan 8.310 nan 0.000 0.459 383 M N 0.872 120.098 119.600 -0.623 0.000 2.132 383 M HA 0.043 4.522 4.480 -0.001 0.000 0.263 383 M C 2.154 178.289 176.300 -0.275 0.000 1.065 383 M CA 1.233 56.264 55.300 -0.448 0.000 1.122 383 M CB -1.506 30.764 32.600 -0.551 0.000 1.365 383 M HN 0.355 nan 8.290 nan 0.000 0.411 384 L N -0.326 120.723 121.223 -0.290 0.000 2.093 384 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 384 L C 2.481 179.228 176.870 -0.204 0.000 1.085 384 L CA 0.881 55.677 54.840 -0.072 0.000 0.755 384 L CB -0.861 41.124 42.059 -0.123 0.000 0.904 384 L HN 0.232 nan 8.230 nan 0.000 0.435 385 A N -0.892 121.557 122.820 -0.617 0.000 2.239 385 A HA -0.039 4.281 4.320 -0.001 0.000 0.209 385 A C 2.044 179.334 177.584 -0.490 0.000 1.171 385 A CA 1.101 52.428 52.037 -1.182 0.000 0.768 385 A CB -0.295 17.946 19.000 -1.265 0.000 0.790 385 A HN 0.379 nan 8.150 nan 0.000 0.478 386 S N -0.211 115.353 115.700 -0.226 0.000 2.557 386 S HA 0.101 4.570 4.470 -0.001 0.000 0.223 386 S C 0.767 175.393 174.600 0.043 0.000 0.969 386 S CA 0.325 58.501 58.200 -0.041 0.000 0.927 386 S CB -0.090 63.070 63.200 -0.068 0.000 0.806 386 S HN 0.748 nan 8.310 nan 0.000 0.489 387 T N -0.507 114.081 114.554 0.057 0.000 2.943 387 T HA 0.451 4.801 4.350 -0.001 0.000 0.284 387 T C -2.480 172.307 174.700 0.144 0.000 1.015 387 T CA -1.986 60.164 62.100 0.083 0.000 1.042 387 T CB 1.470 70.388 68.868 0.083 0.000 1.055 387 T HN -0.256 nan 8.240 nan 0.000 0.500 388 P HA -0.008 nan 4.420 nan 0.000 0.219 388 P C 1.413 178.712 177.300 -0.002 0.000 1.150 388 P CA 0.682 63.817 63.100 0.059 0.000 0.814 388 P CB 0.166 31.862 31.700 -0.008 0.000 0.787 389 E N -1.087 119.062 120.200 -0.085 0.000 2.077 389 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 389 E C 1.783 178.043 176.600 -0.566 0.000 0.989 389 E CA 0.815 57.064 56.400 -0.251 0.000 0.800 389 E CB -0.543 29.038 29.700 -0.198 0.000 0.746 389 E HN 0.097 nan 8.360 nan 0.000 0.452 390 F N 0.519 119.949 119.950 -0.867 0.000 2.120 390 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 390 F C 1.628 176.997 175.800 -0.718 0.000 1.095 390 F CA 1.715 59.038 58.000 -1.129 0.000 1.249 390 F CB -0.602 37.954 39.000 -0.740 0.000 0.995 390 F HN 0.099 nan 8.300 nan 0.000 0.480 391 Y N 0.450 120.420 120.300 -0.551 0.000 2.352 391 Y HA -0.169 4.381 4.550 -0.001 0.000 0.292 391 Y C 2.513 178.167 175.900 -0.410 0.000 1.136 391 Y CA 1.622 59.364 58.100 -0.596 0.000 1.227 391 Y CB -0.581 37.612 38.460 -0.446 0.000 0.991 391 Y HN 0.248 nan 8.280 nan 0.000 0.545 392 Q N -0.703 118.955 119.800 -0.236 0.000 2.163 392 Q HA -0.081 4.259 4.340 -0.001 0.000 0.198 392 Q C 2.305 178.187 176.000 -0.196 0.000 0.954 392 Q CA 1.581 57.288 55.803 -0.159 0.000 0.851 392 Q CB -0.117 28.549 28.738 -0.121 0.000 0.928 392 Q HN 0.506 nan 8.270 nan 0.000 0.459 393 V N -2.389 117.322 119.914 -0.338 0.000 3.306 393 V HA 0.067 4.186 4.120 -0.001 0.000 0.264 393 V C 0.995 176.909 176.094 -0.300 0.000 1.149 393 V CA -0.244 61.900 62.300 -0.261 0.000 1.143 393 V CB -0.559 31.128 31.823 -0.226 0.000 0.767 393 V HN 0.194 nan 8.190 nan 0.000 0.476 394 C N 1.981 121.044 119.300 -0.396 0.000 2.653 394 C HA 0.291 4.750 4.460 -0.001 0.000 0.421 394 C C 0.752 175.663 174.990 -0.133 0.000 1.334 394 C CA -0.102 58.752 59.018 -0.274 0.000 1.885 394 C CB -1.222 26.340 27.740 -0.298 0.000 2.645 394 C HN 0.699 nan 8.230 nan 0.000 0.601 395 H N 1.774 120.937 119.070 0.155 0.000 2.722 395 H HA 0.349 4.905 4.556 -0.001 0.000 0.328 395 H C 0.889 176.305 175.328 0.147 0.000 1.067 395 H CA 0.190 56.327 56.048 0.147 0.000 1.447 395 H CB 0.697 30.565 29.762 0.177 0.000 1.469 395 H HN 0.753 nan 8.280 nan 0.000 0.544 396 T N -0.474 114.196 114.554 0.194 0.000 2.862 396 T HA 0.140 4.489 4.350 -0.001 0.000 0.276 396 T C 1.402 176.120 174.700 0.030 0.000 0.974 396 T CA -1.086 61.083 62.100 0.114 0.000 0.966 396 T CB 1.481 70.417 68.868 0.112 0.000 1.072 396 T HN 0.599 nan 8.240 nan 0.000 0.538 397 K N 0.101 120.532 120.400 0.050 0.000 2.057 397 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 397 K C 2.299 178.876 176.600 -0.038 0.000 1.050 397 K CA 1.177 57.451 56.287 -0.021 0.000 0.935 397 K CB -0.199 32.367 32.500 0.109 0.000 0.715 397 K HN 0.678 nan 8.250 nan 0.000 0.439 398 K N 0.642 121.048 120.400 0.011 0.000 2.057 398 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 398 K C 1.344 177.931 176.600 -0.022 0.000 1.049 398 K CA 1.929 58.220 56.287 0.006 0.000 0.931 398 K CB -0.000 32.516 32.500 0.027 0.000 0.714 398 K HN 0.115 nan 8.250 nan 0.000 0.440 399 D N -0.275 120.117 120.400 -0.014 0.000 2.144 399 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 399 D C 1.718 177.959 176.300 -0.099 0.000 0.984 399 D CA 0.977 54.964 54.000 -0.023 0.000 0.834 399 D CB -0.304 40.526 40.800 0.049 0.000 0.955 399 D HN 0.279 nan 8.370 nan 0.000 0.465 400 Y N 1.823 121.918 120.300 -0.341 0.000 2.145 400 Y HA -0.177 4.372 4.550 -0.001 0.000 0.286 400 Y C 2.185 177.909 175.900 -0.294 0.000 1.145 400 Y CA 1.696 59.504 58.100 -0.486 0.000 1.148 400 Y CB -0.078 37.709 38.460 -1.121 0.000 0.981 400 Y HN -0.054 nan 8.280 nan 0.000 0.507 401 E N -0.107 120.004 120.200 -0.149 0.000 2.038 401 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 401 E C 2.066 178.566 176.600 -0.167 0.000 1.000 401 E CA 1.842 58.161 56.400 -0.134 0.000 0.803 401 E CB -0.136 29.544 29.700 -0.033 0.000 0.750 401 E HN 0.562 nan 8.360 nan 0.000 0.448 402 E N -0.055 120.070 120.200 -0.126 0.000 2.107 402 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 402 E C 1.826 178.348 176.600 -0.131 0.000 0.982 402 E CA 0.860 57.197 56.400 -0.104 0.000 0.809 402 E CB 0.184 29.846 29.700 -0.063 0.000 0.756 402 E HN 0.274 nan 8.360 nan 0.000 0.459 403 I N -1.068 119.400 120.570 -0.170 0.000 3.526 403 I HA 0.232 4.401 4.170 -0.001 0.000 0.294 403 I C 0.938 176.908 176.117 -0.244 0.000 1.229 403 I CA 0.209 61.408 61.300 -0.169 0.000 1.408 403 I CB 0.540 38.464 38.000 -0.128 0.000 1.127 403 I HN 0.134 nan 8.210 nan 0.000 0.439 404 G N 1.884 110.438 108.800 -0.410 0.000 2.603 404 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 404 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 404 G C -2.433 172.106 174.900 -0.602 0.000 1.286 404 G CA -0.450 44.323 45.100 -0.546 0.000 0.871 404 G HN -0.074 nan 8.290 nan 0.000 0.568 405 P HA -0.042 nan 4.420 nan 0.000 0.236 405 P C 1.730 179.007 177.300 -0.038 0.000 1.172 405 P CA 1.728 64.804 63.100 -0.040 0.000 0.759 405 P CB -0.082 31.709 31.700 0.152 0.000 0.843 406 S N 0.386 116.013 115.700 -0.122 0.000 2.481 406 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 406 S C 1.913 176.445 174.600 -0.114 0.000 0.996 406 S CA 0.366 58.505 58.200 -0.102 0.000 0.942 406 S CB -1.500 61.639 63.200 -0.102 0.000 0.768 406 S HN 0.321 nan 8.310 nan 0.000 0.520 407 I N -1.729 118.744 120.570 -0.162 0.000 3.176 407 I HA 0.157 4.327 4.170 -0.001 0.000 0.275 407 I C 1.496 177.313 176.117 -0.501 0.000 1.298 407 I CA 0.324 61.453 61.300 -0.284 0.000 1.445 407 I CB -0.744 37.071 38.000 -0.308 0.000 1.075 407 I HN 0.253 nan 8.210 nan 0.000 0.482 408 C N 0.833 120.002 119.300 -0.219 0.000 2.754 408 C HA 0.265 4.725 4.460 -0.001 0.000 0.276 408 C C 2.615 177.589 174.990 -0.026 0.000 1.264 408 C CA -0.129 58.828 59.018 -0.102 0.000 1.700 408 C CB -1.427 26.363 27.740 0.083 0.000 1.885 408 C HN 0.511 nan 8.230 nan 0.000 0.607 409 R N -0.006 120.474 120.500 -0.033 0.000 2.090 409 R HA -0.042 4.297 4.340 -0.001 0.000 0.228 409 R C 0.607 176.964 176.300 0.095 0.000 1.110 409 R CA 0.964 57.071 56.100 0.012 0.000 0.973 409 R CB -0.098 30.199 30.300 -0.004 0.000 0.869 409 R HN 0.545 nan 8.270 nan 0.000 0.440 410 H N 0.237 119.319 119.070 0.021 0.000 2.505 410 H HA 0.307 4.863 4.556 -0.001 0.000 0.338 410 H C -1.207 174.250 175.328 0.216 0.000 1.057 410 H CA -0.722 55.382 56.048 0.093 0.000 1.202 410 H CB 0.691 30.504 29.762 0.085 0.000 1.466 410 H HN -0.056 nan 8.280 nan 0.000 0.499 411 N N 7.161 125.666 118.700 -0.325 0.000 2.706 411 N HA 0.183 4.922 4.740 -0.001 0.000 0.240 411 N C -2.730 172.621 175.510 -0.264 0.000 1.039 411 N CA -1.489 51.406 53.050 -0.257 0.000 0.888 411 N CB 1.615 39.777 38.487 -0.542 0.000 1.128 411 N HN 0.501 nan 8.380 nan 0.000 0.512 412 P HA -0.120 nan 4.420 nan 0.000 0.257 412 P C 0.302 177.789 177.300 0.312 0.000 1.162 412 P CA 0.239 63.398 63.100 0.098 0.000 0.762 412 P CB 0.616 32.452 31.700 0.226 0.000 0.753 413 V N 5.868 125.895 119.914 0.190 0.000 2.924 413 V HA 0.477 4.596 4.120 -0.001 0.000 0.305 413 V C -0.158 176.034 176.094 0.164 0.000 1.073 413 V CA 0.438 62.772 62.300 0.055 0.000 1.098 413 V CB -0.359 31.282 31.823 -0.303 0.000 1.000 413 V HN 0.521 nan 8.190 nan 0.000 0.484 414 F N 2.565 122.531 119.950 0.026 0.000 2.711 414 F HA 0.893 5.419 4.527 -0.001 0.000 0.313 414 F C 0.429 176.268 175.800 0.065 0.000 1.141 414 F CA -0.161 57.855 58.000 0.028 0.000 0.941 414 F CB 1.312 40.306 39.000 -0.010 0.000 1.349 414 F HN 0.937 nan 8.300 nan 0.000 0.464 415 G N -0.231 108.753 108.800 0.306 0.000 2.391 415 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.204 415 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.204 415 G C 0.489 175.565 174.900 0.293 0.000 1.012 415 G CA 0.285 45.575 45.100 0.316 0.000 0.651 415 G HN 1.734 nan 8.290 nan 0.000 0.494 416 V N 0.826 120.874 119.914 0.224 0.000 2.391 416 V HA 0.730 4.850 4.120 -0.001 0.000 0.237 416 V C 2.380 178.477 176.094 0.005 0.000 1.046 416 V CA 3.123 65.466 62.300 0.072 0.000 1.053 416 V CB -0.916 30.992 31.823 0.142 0.000 0.704 416 V HN 1.720 nan 8.190 nan 0.000 0.475 417 M N 0.209 119.838 119.600 0.049 0.000 2.248 417 M HA 0.700 5.179 4.480 -0.001 0.000 0.345 417 M C 0.318 176.639 176.300 0.035 0.000 1.243 417 M CA 0.647 55.969 55.300 0.036 0.000 1.090 417 M CB -1.234 31.400 32.600 0.058 0.000 1.683 417 M HN 2.377 nan 8.290 nan 0.000 0.450 418 S N 0.000 115.708 115.700 0.013 0.000 2.498 418 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 418 S CA 0.000 58.206 58.200 0.011 0.000 1.107 418 S CB 0.000 63.202 63.200 0.004 0.000 0.593 418 S HN 0.000 nan 8.310 nan 0.000 0.517