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 3koh_1_B DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGMGK QGNESRIQRE AHFLLEALRK TQGQPFDPTF LIGCAPCNVI DATA SEQUENCE ADILFRKHFD YNDEKFLRLM YLFNENFHLL STPWLQLYNN FPSFLHYLPG DATA SEQUENCE SHRKVIKNVA EVKEYVSERV KEHHQSLDPN CPRDLTDCLL VEMEKEKHSA DATA SEQUENCE ERLYTMDGIT VTVADLFFAG TETTSTTLRY GLLILMKYPE IEEKLHEEID DATA SEQUENCE RVIGPSRIPA IKDRQEMPYM DAVVHEIQRF ITLVPSNLPH EATRDTIFRG DATA SEQUENCE YLIPKGTVVV PTLDSVLYDN QEFPDPEKFK PEHFLNENGK FKYSDYFKPF DATA SEQUENCE STGKRVCAGE GLARMELFLL LCAILQHFNL KPLVDPKDID LSPIHIGFGC DATA SEQUENCE IPPRYKLCVI PRS 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.704 176.600 0.174 0.000 0.988 31 K CA 0.000 56.358 56.287 0.118 0.000 0.838 31 K CB 0.000 32.583 32.500 0.138 0.000 1.064 32 L N 2.302 123.564 121.223 0.065 0.000 2.475 32 L HA 0.410 4.751 4.340 0.002 0.000 0.253 32 L C -2.076 174.633 176.870 -0.269 0.000 1.198 32 L CA -1.404 53.408 54.840 -0.046 0.000 0.814 32 L CB -0.201 41.803 42.059 -0.093 0.000 1.134 32 L HN 0.401 nan 8.230 nan 0.000 0.478 33 P HA 0.195 nan 4.420 nan 0.000 0.272 33 P C -2.578 174.413 177.300 -0.515 0.000 1.240 33 P CA -1.092 61.379 63.100 -1.048 0.000 0.791 33 P CB -0.014 31.250 31.700 -0.727 0.000 0.978 34 P HA 0.356 nan 4.420 nan 0.000 0.272 34 P C -0.142 176.938 177.300 -0.367 0.000 1.223 34 P CA 0.359 63.329 63.100 -0.216 0.000 0.784 34 P CB 0.511 32.212 31.700 0.001 0.000 0.923 35 G N 1.343 109.802 108.800 -0.569 0.000 2.623 35 G HA2 0.557 4.518 3.960 0.002 0.000 0.290 35 G HA3 0.557 4.518 3.960 0.002 0.000 0.290 35 G C -3.213 171.229 174.900 -0.764 0.000 1.437 35 G CA -1.024 43.647 45.100 -0.716 0.000 0.798 35 G HN 0.255 nan 8.290 nan 0.000 0.488 36 P HA 0.431 nan 4.420 nan 0.000 0.281 36 P C -0.766 176.571 177.300 0.062 0.000 1.249 36 P CA -0.541 62.516 63.100 -0.072 0.000 0.810 36 P CB 1.192 32.947 31.700 0.093 0.000 1.008 37 F N 3.326 123.301 119.950 0.043 0.000 2.518 37 F HA 0.226 4.755 4.527 0.003 0.000 0.359 37 F C -1.708 174.132 175.800 0.067 0.000 1.118 37 F CA -0.798 57.232 58.000 0.050 0.000 1.287 37 F CB 0.228 39.260 39.000 0.053 0.000 1.132 37 F HN 0.227 nan 8.300 nan 0.000 0.587 38 P HA 0.390 nan 4.420 nan 0.000 0.304 38 P C -1.179 176.232 177.300 0.186 0.000 1.381 38 P CA -0.553 62.649 63.100 0.169 0.000 0.995 38 P CB 1.829 33.539 31.700 0.018 0.000 1.194 39 L N 2.830 124.135 121.223 0.137 0.000 2.448 39 L HA 0.533 4.874 4.340 0.002 0.000 0.258 39 L C -2.097 174.803 176.870 0.049 0.000 1.104 39 L CA -2.153 52.750 54.840 0.105 0.000 0.800 39 L CB 0.739 42.850 42.059 0.087 0.000 1.241 39 L HN 0.162 nan 8.230 nan 0.000 0.472 40 P HA 0.295 nan 4.420 nan 0.000 0.285 40 P C 0.527 177.834 177.300 0.012 0.000 1.259 40 P CA -0.159 62.951 63.100 0.018 0.000 0.794 40 P CB 0.996 32.708 31.700 0.020 0.000 0.940 41 I N 1.355 121.943 120.570 0.030 0.000 4.624 41 I HA -0.375 3.797 4.170 0.002 0.000 0.049 41 I C 1.858 178.029 176.117 0.090 0.000 0.621 41 I CA 2.072 63.404 61.300 0.054 0.000 0.836 41 I CB -1.796 36.200 38.000 -0.008 0.000 0.765 41 I HN 0.430 nan 8.210 nan 0.000 0.159 42 I N -0.287 120.289 120.570 0.010 0.000 2.315 42 I HA 0.219 4.390 4.170 0.002 0.000 0.248 42 I C 1.819 178.015 176.117 0.131 0.000 1.117 42 I CA 1.864 63.185 61.300 0.034 0.000 1.404 42 I CB -0.559 37.349 38.000 -0.153 0.000 1.071 42 I HN 0.727 nan 8.210 nan 0.000 0.419 43 G N 2.064 110.913 108.800 0.080 0.000 2.557 43 G HA2 -0.404 3.557 3.960 0.002 0.000 0.292 43 G HA3 -0.404 3.557 3.960 0.002 0.000 0.292 43 G C 0.349 175.320 174.900 0.118 0.000 1.162 43 G CA 0.714 45.876 45.100 0.103 0.000 0.964 43 G HN 0.556 nan 8.290 nan 0.000 0.541 44 N N 0.471 119.255 118.700 0.139 0.000 2.273 44 N HA 0.401 5.142 4.740 0.002 0.000 0.231 44 N C 1.609 177.198 175.510 0.132 0.000 1.134 44 N CA -0.034 53.106 53.050 0.150 0.000 0.856 44 N CB 0.399 38.983 38.487 0.161 0.000 1.068 44 N HN 0.376 nan 8.380 nan 0.000 0.510 45 L N -0.066 121.201 121.223 0.073 0.000 2.353 45 L HA 0.025 4.366 4.340 0.002 0.000 0.220 45 L C 0.966 177.868 176.870 0.052 0.000 1.133 45 L CA 1.439 56.299 54.840 0.033 0.000 0.798 45 L CB -0.282 41.749 42.059 -0.047 0.000 0.922 45 L HN 0.183 nan 8.230 nan 0.000 0.445 46 F N -0.685 119.299 119.950 0.057 0.000 2.502 46 F HA -0.040 4.489 4.527 0.002 0.000 0.298 46 F C 2.137 177.964 175.800 0.045 0.000 1.111 46 F CA 0.720 58.745 58.000 0.041 0.000 1.445 46 F CB -0.416 38.607 39.000 0.039 0.000 1.081 46 F HN 0.225 nan 8.300 nan 0.000 0.558 47 Q N -0.328 119.616 119.800 0.241 0.000 2.280 47 Q HA 0.263 4.604 4.340 0.002 0.000 0.201 47 Q C -0.558 175.513 176.000 0.119 0.000 0.890 47 Q CA 0.174 56.078 55.803 0.167 0.000 0.947 47 Q CB 0.400 29.242 28.738 0.173 0.000 1.081 47 Q HN 0.219 nan 8.270 nan 0.000 0.502 48 L N 0.396 121.681 121.223 0.103 0.000 2.362 48 L HA 0.453 4.794 4.340 0.002 0.000 0.275 48 L C -0.263 176.622 176.870 0.026 0.000 0.998 48 L CA -0.634 54.228 54.840 0.037 0.000 0.820 48 L CB 2.161 44.235 42.059 0.025 0.000 1.270 48 L HN -0.013 nan 8.230 nan 0.000 0.415 49 E N 2.952 123.142 120.200 -0.015 0.000 2.081 49 E HA 0.202 4.553 4.350 0.002 0.000 0.281 49 E C 0.665 177.251 176.600 -0.023 0.000 0.986 49 E CA -0.281 56.117 56.400 -0.004 0.000 0.796 49 E CB 1.512 31.206 29.700 -0.009 0.000 1.085 49 E HN 0.607 nan 8.360 nan 0.000 0.398 50 L N 3.583 124.807 121.223 0.003 0.000 2.265 50 L HA -0.186 4.156 4.340 0.002 0.000 0.215 50 L C 2.043 178.914 176.870 0.001 0.000 1.117 50 L CA 1.438 56.279 54.840 0.001 0.000 0.782 50 L CB -0.249 41.826 42.059 0.026 0.000 0.914 50 L HN 0.402 nan 8.230 nan 0.000 0.441 51 K N -2.073 118.332 120.400 0.008 0.000 2.367 51 K HA 0.044 4.365 4.320 0.002 0.000 0.194 51 K C 0.706 177.300 176.600 -0.009 0.000 1.027 51 K CA 0.180 56.475 56.287 0.014 0.000 1.075 51 K CB 0.268 32.790 32.500 0.038 0.000 0.845 51 K HN -0.041 nan 8.250 nan 0.000 0.529 52 N N 1.504 120.182 118.700 -0.036 0.000 2.726 52 N HA 0.168 4.910 4.740 0.002 0.000 0.253 52 N C 0.219 175.656 175.510 -0.121 0.000 1.530 52 N CA -0.224 52.789 53.050 -0.062 0.000 0.772 52 N CB 0.633 39.094 38.487 -0.044 0.000 1.220 52 N HN 0.018 nan 8.380 nan 0.000 0.508 53 I N 0.801 121.265 120.570 -0.176 0.000 2.226 53 I HA -0.082 4.089 4.170 0.002 0.000 0.245 53 I C -0.775 175.033 176.117 -0.514 0.000 1.100 53 I CA 1.049 62.126 61.300 -0.372 0.000 1.374 53 I CB -1.770 35.991 38.000 -0.398 0.000 1.057 53 I HN 0.218 nan 8.210 nan 0.000 0.413 54 P HA -0.174 nan 4.420 nan 0.000 0.217 54 P C 1.773 179.063 177.300 -0.016 0.000 1.150 54 P CA 1.475 64.523 63.100 -0.087 0.000 0.832 54 P CB -0.105 31.578 31.700 -0.029 0.000 0.787 55 K N -0.309 120.056 120.400 -0.058 0.000 2.097 55 K HA -0.087 4.234 4.320 0.002 0.000 0.206 55 K C 1.925 178.514 176.600 -0.018 0.000 1.049 55 K CA 1.530 57.806 56.287 -0.017 0.000 0.933 55 K CB -0.263 32.220 32.500 -0.028 0.000 0.717 55 K HN 0.013 nan 8.250 nan 0.000 0.442 56 S N 0.553 116.205 115.700 -0.081 0.000 2.368 56 S HA -0.077 4.394 4.470 0.002 0.000 0.224 56 S C 1.592 176.230 174.600 0.064 0.000 1.029 56 S CA 0.943 59.111 58.200 -0.053 0.000 0.988 56 S CB -0.300 62.829 63.200 -0.118 0.000 0.838 56 S HN 0.225 nan 8.310 nan 0.000 0.462 57 F N 2.335 122.327 119.950 0.070 0.000 2.171 57 F HA -0.073 4.455 4.527 0.002 0.000 0.300 57 F C 2.762 178.493 175.800 -0.115 0.000 1.090 57 F CA 0.677 58.760 58.000 0.138 0.000 1.293 57 F CB -1.686 37.450 39.000 0.226 0.000 1.013 57 F HN 0.145 nan 8.300 nan 0.000 0.486 58 T N -0.547 114.040 114.554 0.056 0.000 2.746 58 T HA -0.184 4.167 4.350 0.002 0.000 0.267 58 T C 2.239 176.830 174.700 -0.181 0.000 1.039 58 T CA 1.222 63.206 62.100 -0.195 0.000 1.142 58 T CB -0.174 68.742 68.868 0.079 0.000 0.866 58 T HN 0.134 nan 8.240 nan 0.000 0.444 59 R N 0.354 120.800 120.500 -0.089 0.000 2.081 59 R HA 0.021 4.362 4.340 0.002 0.000 0.235 59 R C 2.334 178.532 176.300 -0.170 0.000 1.131 59 R CA 1.114 57.156 56.100 -0.098 0.000 0.960 59 R CB -0.368 29.901 30.300 -0.051 0.000 0.856 59 R HN 0.365 nan 8.270 nan 0.000 0.436 60 L N -0.072 121.030 121.223 -0.201 0.000 2.141 60 L HA -0.085 4.256 4.340 0.002 0.000 0.209 60 L C 2.504 178.996 176.870 -0.630 0.000 1.094 60 L CA 1.018 55.630 54.840 -0.379 0.000 0.763 60 L CB -0.390 41.391 42.059 -0.464 0.000 0.908 60 L HN 0.271 nan 8.230 nan 0.000 0.437 61 A N -0.524 121.961 122.820 -0.558 0.000 2.125 61 A HA -0.175 4.147 4.320 0.002 0.000 0.219 61 A C 2.112 179.565 177.584 -0.219 0.000 1.156 61 A CA 1.162 52.978 52.037 -0.368 0.000 0.671 61 A CB -0.225 18.543 19.000 -0.386 0.000 0.794 61 A HN 0.544 nan 8.150 nan 0.000 0.459 62 Q N -1.415 118.241 119.800 -0.239 0.000 2.384 62 Q HA 0.120 4.461 4.340 0.002 0.000 0.207 62 Q C 1.928 177.766 176.000 -0.270 0.000 0.904 62 Q CA 0.109 55.802 55.803 -0.184 0.000 0.933 62 Q CB 0.190 28.846 28.738 -0.136 0.000 1.077 62 Q HN 0.631 nan 8.270 nan 0.000 0.522 63 R N -0.099 120.128 120.500 -0.455 0.000 2.112 63 R HA 0.055 4.396 4.340 0.002 0.000 0.216 63 R C 0.497 176.251 176.300 -0.911 0.000 1.080 63 R CA 0.864 56.491 56.100 -0.787 0.000 0.996 63 R CB 0.425 30.017 30.300 -1.180 0.000 0.902 63 R HN 0.148 nan 8.270 nan 0.000 0.449 64 F N -0.661 119.187 119.950 -0.171 0.000 2.724 64 F HA 0.383 4.912 4.527 0.003 0.000 0.310 64 F C 0.817 176.594 175.800 -0.038 0.000 1.107 64 F CA 0.246 58.181 58.000 -0.107 0.000 1.218 64 F CB 1.008 39.924 39.000 -0.140 0.000 1.042 64 F HN 0.146 nan 8.300 nan 0.000 0.540 65 G N 1.293 110.133 108.800 0.066 0.000 2.681 65 G HA2 -0.218 3.743 3.960 0.002 0.000 0.220 65 G HA3 -0.218 3.743 3.960 0.002 0.000 0.220 65 G C -2.170 172.851 174.900 0.203 0.000 1.353 65 G CA -0.571 44.604 45.100 0.125 0.000 0.872 65 G HN 0.006 nan 8.290 nan 0.000 0.557 66 P HA 0.162 nan 4.420 nan 0.000 0.217 66 P C 0.742 178.192 177.300 0.250 0.000 1.151 66 P CA 1.165 64.413 63.100 0.246 0.000 0.828 66 P CB 0.192 32.014 31.700 0.205 0.000 0.788 67 V N 0.826 120.877 119.914 0.228 0.000 2.448 67 V HA 0.469 4.591 4.120 0.002 0.000 0.295 67 V C -0.423 175.729 176.094 0.097 0.000 1.025 67 V CA -0.590 61.748 62.300 0.063 0.000 0.859 67 V CB 1.081 32.963 31.823 0.099 0.000 0.988 67 V HN -0.023 nan 8.190 nan 0.000 0.431 68 F N 1.470 121.296 119.950 -0.206 0.000 2.662 68 F HA 0.822 5.350 4.527 0.003 0.000 0.312 68 F C -0.447 175.148 175.800 -0.341 0.000 1.113 68 F CA -0.803 57.038 58.000 -0.265 0.000 0.951 68 F CB 1.802 40.697 39.000 -0.175 0.000 1.344 68 F HN 0.238 nan 8.300 nan 0.000 0.462 69 T N 3.152 117.555 114.554 -0.252 0.000 2.797 69 T HA 0.689 5.040 4.350 0.002 0.000 0.279 69 T C -1.267 173.251 174.700 -0.304 0.000 0.991 69 T CA -0.404 61.464 62.100 -0.386 0.000 0.979 69 T CB 1.477 70.108 68.868 -0.396 0.000 0.943 69 T HN 0.488 nan 8.240 nan 0.000 0.444 70 L N 2.823 123.814 121.223 -0.386 0.000 2.370 70 L HA 0.568 4.909 4.340 0.002 0.000 0.266 70 L C -1.447 175.143 176.870 -0.468 0.000 1.002 70 L CA -0.924 53.766 54.840 -0.249 0.000 0.818 70 L CB 1.645 43.660 42.059 -0.073 0.000 1.325 70 L HN 0.638 nan 8.230 nan 0.000 0.418 71 Y N 2.219 122.483 120.300 -0.060 0.000 2.334 71 Y HA 0.617 5.169 4.550 0.002 0.000 0.336 71 Y C -0.147 175.727 175.900 -0.044 0.000 0.960 71 Y CA -0.826 57.235 58.100 -0.065 0.000 1.164 71 Y CB 1.951 40.377 38.460 -0.056 0.000 1.155 71 Y HN 0.248 nan 8.280 nan 0.000 0.478 72 V N 4.621 124.551 119.914 0.027 0.000 2.444 72 V HA 0.908 5.030 4.120 0.002 0.000 0.294 72 V C 0.155 176.127 176.094 -0.204 0.000 1.022 72 V CA 0.450 62.739 62.300 -0.019 0.000 0.850 72 V CB 0.586 32.395 31.823 -0.023 0.000 0.992 72 V HN 1.069 nan 8.190 nan 0.000 0.426 73 G N 5.282 113.933 108.800 -0.249 0.000 2.584 73 G HA2 -0.226 3.736 3.960 0.002 0.000 0.229 73 G HA3 -0.226 3.736 3.960 0.002 0.000 0.229 73 G C 0.916 175.765 174.900 -0.085 0.000 1.320 73 G CA 0.585 45.367 45.100 -0.530 0.000 0.891 73 G HN 2.076 nan 8.290 nan 0.000 0.573 74 S N -0.548 115.122 115.700 -0.050 0.000 2.402 74 S HA 0.058 4.529 4.470 0.002 0.000 0.229 74 S C 1.237 175.861 174.600 0.038 0.000 1.021 74 S CA 1.976 60.186 58.200 0.016 0.000 0.974 74 S CB -0.079 63.133 63.200 0.021 0.000 0.800 74 S HN 1.153 nan 8.310 nan 0.000 0.484 75 Q N 2.412 122.192 119.800 -0.034 0.000 2.364 75 Q HA 0.282 4.623 4.340 0.002 0.000 0.267 75 Q C -0.134 175.865 176.000 -0.000 0.000 0.999 75 Q CA -0.004 55.782 55.803 -0.029 0.000 0.886 75 Q CB 0.604 29.280 28.738 -0.103 0.000 1.243 75 Q HN 0.532 nan 8.270 nan 0.000 0.415 76 R N 4.233 124.703 120.500 -0.051 0.000 2.589 76 R HA 0.658 5.000 4.340 0.002 0.000 0.293 76 R C -1.011 175.104 176.300 -0.310 0.000 0.963 76 R CA -0.493 55.436 56.100 -0.285 0.000 0.905 76 R CB 0.783 30.912 30.300 -0.285 0.000 1.144 76 R HN 0.890 nan 8.270 nan 0.000 0.459 77 M N 1.417 120.773 119.600 -0.408 0.000 2.575 77 M HA 0.493 4.974 4.480 0.002 0.000 0.284 77 M C -1.668 174.346 176.300 -0.478 0.000 1.253 77 M CA -1.147 53.926 55.300 -0.378 0.000 0.861 77 M CB 2.402 34.819 32.600 -0.306 0.000 1.733 77 M HN 0.194 nan 8.290 nan 0.000 0.462 78 V N 2.052 121.655 119.914 -0.518 0.000 2.495 78 V HA 0.699 4.820 4.120 0.002 0.000 0.298 78 V C -0.396 175.256 176.094 -0.737 0.000 1.031 78 V CA -0.678 61.245 62.300 -0.628 0.000 0.871 78 V CB 1.777 33.244 31.823 -0.594 0.000 0.988 78 V HN 0.748 nan 8.190 nan 0.000 0.432 79 V N 5.251 124.575 119.914 -0.984 0.000 2.667 79 V HA 0.603 4.724 4.120 0.002 0.000 0.308 79 V C -0.257 175.363 176.094 -0.790 0.000 1.048 79 V CA -0.609 61.073 62.300 -1.030 0.000 0.928 79 V CB 1.925 32.852 31.823 -1.492 0.000 1.004 79 V HN 0.863 nan 8.190 nan 0.000 0.444 80 M N 3.199 122.501 119.600 -0.497 0.000 2.259 80 M HA 0.492 4.974 4.480 0.002 0.000 0.304 80 M C -1.227 175.038 176.300 -0.059 0.000 1.019 80 M CA -0.285 54.863 55.300 -0.252 0.000 0.922 80 M CB 1.708 34.130 32.600 -0.297 0.000 1.600 80 M HN 0.717 nan 8.290 nan 0.000 0.433 81 H N 1.260 120.321 119.070 -0.016 0.000 2.489 81 H HA 0.797 5.354 4.556 0.002 0.000 0.343 81 H C -0.115 175.262 175.328 0.081 0.000 1.086 81 H CA 0.403 56.486 56.048 0.059 0.000 1.198 81 H CB 1.609 31.463 29.762 0.153 0.000 1.490 81 H HN 0.871 nan 8.280 nan 0.000 0.504 82 G N 2.423 111.203 108.800 -0.033 0.000 2.650 82 G HA2 -0.263 3.698 3.960 0.002 0.000 0.686 82 G HA3 -0.263 3.698 3.960 0.002 0.000 0.686 82 G C -0.118 174.840 174.900 0.097 0.000 1.205 82 G CA -0.063 45.091 45.100 0.090 0.000 0.781 82 G HN 0.696 nan 8.290 nan 0.000 0.648 83 Y N 1.612 121.921 120.300 0.015 0.000 2.181 83 Y HA -0.085 4.467 4.550 0.003 0.000 0.288 83 Y C 2.733 178.591 175.900 -0.070 0.000 1.146 83 Y CA 2.836 60.882 58.100 -0.090 0.000 1.164 83 Y CB -0.116 38.188 38.460 -0.260 0.000 0.982 83 Y HN 0.740 nan 8.280 nan 0.000 0.515 84 K N 0.793 121.207 120.400 0.022 0.000 2.026 84 K HA -0.122 4.200 4.320 0.002 0.000 0.208 84 K C 2.180 178.737 176.600 -0.071 0.000 1.048 84 K CA 1.709 57.950 56.287 -0.076 0.000 0.929 84 K CB -0.791 31.759 32.500 0.084 0.000 0.713 84 K HN 0.355 nan 8.250 nan 0.000 0.439 85 A N 0.232 123.069 122.820 0.028 0.000 1.873 85 A HA -0.081 4.240 4.320 0.002 0.000 0.215 85 A C 2.369 179.971 177.584 0.030 0.000 1.186 85 A CA 1.752 53.843 52.037 0.090 0.000 0.616 85 A CB -0.836 18.238 19.000 0.123 0.000 0.823 85 A HN 0.158 nan 8.150 nan 0.000 0.442 86 V N 0.095 119.974 119.914 -0.058 0.000 2.490 86 V HA -0.237 3.884 4.120 0.002 0.000 0.250 86 V C 2.525 178.547 176.094 -0.120 0.000 1.061 86 V CA 2.332 64.565 62.300 -0.112 0.000 1.064 86 V CB -0.529 31.218 31.823 -0.127 0.000 0.670 86 V HN 0.626 nan 8.190 nan 0.000 0.461 87 K N -0.254 120.028 120.400 -0.197 0.000 2.057 87 K HA -0.202 4.120 4.320 0.002 0.000 0.206 87 K C 2.216 178.791 176.600 -0.041 0.000 1.050 87 K CA 1.615 57.775 56.287 -0.212 0.000 0.935 87 K CB -0.084 32.117 32.500 -0.497 0.000 0.715 87 K HN 0.497 nan 8.250 nan 0.000 0.439 88 E N -0.221 120.003 120.200 0.040 0.000 2.085 88 E HA -0.207 4.145 4.350 0.002 0.000 0.194 88 E C 1.783 178.629 176.600 0.408 0.000 0.994 88 E CA 1.097 57.605 56.400 0.181 0.000 0.801 88 E CB -0.039 29.793 29.700 0.220 0.000 0.743 88 E HN 0.404 nan 8.360 nan 0.000 0.453 89 A N 0.570 123.645 122.820 0.426 0.000 1.873 89 A HA -0.159 4.162 4.320 0.002 0.000 0.215 89 A C 2.025 179.826 177.584 0.361 0.000 1.186 89 A CA 0.959 53.292 52.037 0.494 0.000 0.616 89 A CB -0.484 18.565 19.000 0.082 0.000 0.823 89 A HN 0.207 nan 8.150 nan 0.000 0.442 90 L N -0.805 120.493 121.223 0.124 0.000 2.093 90 L HA -0.010 4.331 4.340 0.002 0.000 0.208 90 L C 2.255 179.192 176.870 0.111 0.000 1.085 90 L CA 1.472 56.353 54.840 0.068 0.000 0.755 90 L CB -0.581 41.463 42.059 -0.024 0.000 0.904 90 L HN 0.372 nan 8.230 nan 0.000 0.435 91 L N -1.983 119.297 121.223 0.094 0.000 2.500 91 L HA 0.061 4.402 4.340 0.002 0.000 0.219 91 L C 1.394 178.284 176.870 0.035 0.000 1.057 91 L CA 0.146 55.021 54.840 0.058 0.000 0.854 91 L CB -0.007 42.062 42.059 0.018 0.000 1.078 91 L HN 0.078 nan 8.230 nan 0.000 0.480 92 D N -0.694 119.738 120.400 0.052 0.000 2.348 92 D HA -0.008 4.633 4.640 0.002 0.000 0.211 92 D C -0.160 175.906 176.300 -0.389 0.000 0.998 92 D CA 0.883 54.797 54.000 -0.142 0.000 0.873 92 D CB 0.366 41.059 40.800 -0.179 0.000 0.925 92 D HN 0.223 nan 8.370 nan 0.000 0.524 93 Y N 0.155 120.441 120.300 -0.024 0.000 2.470 93 Y HA 0.257 4.808 4.550 0.002 0.000 0.352 93 Y C 1.266 177.104 175.900 -0.103 0.000 0.967 93 Y CA -0.565 57.432 58.100 -0.172 0.000 1.121 93 Y CB 0.670 38.842 38.460 -0.481 0.000 1.149 93 Y HN -0.297 nan 8.280 nan 0.000 0.641 94 K N -0.212 120.218 120.400 0.050 0.000 2.057 94 K HA -0.155 4.167 4.320 0.002 0.000 0.207 94 K C 0.538 177.196 176.600 0.097 0.000 1.049 94 K CA 1.855 58.199 56.287 0.095 0.000 0.931 94 K CB 0.137 32.677 32.500 0.067 0.000 0.714 94 K HN 0.354 nan 8.250 nan 0.000 0.440 95 D N -0.232 120.194 120.400 0.043 0.000 2.379 95 D HA -0.005 4.637 4.640 0.002 0.000 0.208 95 D C 1.155 177.464 176.300 0.015 0.000 1.065 95 D CA 0.294 54.326 54.000 0.053 0.000 0.848 95 D CB 0.454 41.283 40.800 0.050 0.000 0.949 95 D HN 0.097 nan 8.370 nan 0.000 0.509 96 E N -0.431 119.726 120.200 -0.072 0.000 2.072 96 E HA -0.041 4.311 4.350 0.002 0.000 0.191 96 E C 0.360 176.934 176.600 -0.042 0.000 0.985 96 E CA 0.856 57.141 56.400 -0.192 0.000 0.801 96 E CB 0.024 29.420 29.700 -0.505 0.000 0.750 96 E HN 0.246 nan 8.360 nan 0.000 0.452 97 F N -0.295 119.717 119.950 0.103 0.000 2.855 97 F HA 0.262 4.790 4.527 0.002 0.000 0.317 97 F C 0.954 176.854 175.800 0.166 0.000 1.169 97 F CA -0.654 57.397 58.000 0.085 0.000 1.299 97 F CB -0.101 38.917 39.000 0.030 0.000 0.962 97 F HN -0.086 nan 8.300 nan 0.000 0.506 98 S N -1.619 114.199 115.700 0.197 0.000 2.605 98 S HA 0.338 4.809 4.470 0.002 0.000 0.217 98 S C 1.116 175.567 174.600 -0.250 0.000 0.958 98 S CA -0.016 58.212 58.200 0.046 0.000 0.919 98 S CB -0.222 63.053 63.200 0.125 0.000 0.780 98 S HN 0.206 nan 8.310 nan 0.000 0.507 99 G N 1.057 109.755 108.800 -0.170 0.000 2.588 99 G HA2 0.575 4.537 3.960 0.002 0.000 0.281 99 G HA3 0.575 4.537 3.960 0.002 0.000 0.281 99 G C -0.673 173.986 174.900 -0.401 0.000 1.236 99 G CA -0.971 43.962 45.100 -0.278 0.000 0.969 99 G HN 0.432 nan 8.290 nan 0.000 0.504 100 R N -0.903 119.393 120.500 -0.339 0.000 2.532 100 R HA 0.554 4.896 4.340 0.002 0.000 0.297 100 R C 0.326 176.532 176.300 -0.156 0.000 0.984 100 R CA -0.085 55.828 56.100 -0.310 0.000 0.884 100 R CB 1.141 31.226 30.300 -0.358 0.000 1.182 100 R HN 0.796 nan 8.270 nan 0.000 0.442 101 G N 1.680 110.410 108.800 -0.116 0.000 2.606 101 G HA2 0.116 4.078 3.960 0.002 0.000 0.252 101 G HA3 0.116 4.078 3.960 0.002 0.000 0.252 101 G C -0.787 174.112 174.900 -0.003 0.000 1.206 101 G CA -0.348 44.716 45.100 -0.061 0.000 0.861 101 G HN 0.645 nan 8.290 nan 0.000 0.561 102 D N -0.808 119.596 120.400 0.008 0.000 2.341 102 D HA 0.340 4.981 4.640 0.002 0.000 0.245 102 D C -0.202 176.144 176.300 0.076 0.000 1.106 102 D CA -0.014 54.017 54.000 0.051 0.000 0.905 102 D CB 0.937 41.749 40.800 0.020 0.000 1.202 102 D HN 0.088 nan 8.370 nan 0.000 0.426 103 L N 5.278 126.587 121.223 0.143 0.000 2.377 103 L HA 0.298 4.639 4.340 0.002 0.000 0.270 103 L C -1.689 175.255 176.870 0.123 0.000 0.991 103 L CA -1.581 53.362 54.840 0.172 0.000 0.851 103 L CB 2.257 44.531 42.059 0.358 0.000 1.218 103 L HN 0.276 nan 8.230 nan 0.000 0.420 104 P HA -0.139 nan 4.420 nan 0.000 0.220 104 P C 1.373 178.731 177.300 0.097 0.000 1.148 104 P CA 0.845 63.951 63.100 0.010 0.000 0.803 104 P CB 0.356 31.888 31.700 -0.281 0.000 0.782 105 A N -2.215 120.658 122.820 0.089 0.000 2.216 105 A HA -0.064 4.257 4.320 0.002 0.000 0.214 105 A C 0.890 178.173 177.584 -0.502 0.000 1.160 105 A CA 0.957 52.932 52.037 -0.103 0.000 0.725 105 A CB -1.259 17.631 19.000 -0.184 0.000 0.784 105 A HN 0.141 nan 8.150 nan 0.000 0.472 106 F N -0.147 119.647 119.950 -0.260 0.000 2.818 106 F HA 0.194 4.723 4.527 0.002 0.000 0.369 106 F C 1.598 177.227 175.800 -0.285 0.000 1.327 106 F CA -0.713 57.016 58.000 -0.452 0.000 1.211 106 F CB 0.019 38.459 39.000 -0.934 0.000 1.036 106 F HN 0.466 nan 8.300 nan 0.000 0.510 107 H N -1.156 117.949 119.070 0.058 0.000 2.387 107 H HA -0.056 4.502 4.556 0.002 0.000 0.299 107 H C 2.019 177.419 175.328 0.119 0.000 1.090 107 H CA 1.271 57.369 56.048 0.083 0.000 1.332 107 H CB -0.349 29.465 29.762 0.087 0.000 1.386 107 H HN 0.319 nan 8.280 nan 0.000 0.516 108 A N 1.485 124.335 122.820 0.051 0.000 2.178 108 A HA -0.154 4.168 4.320 0.002 0.000 0.218 108 A C 1.695 179.393 177.584 0.190 0.000 1.157 108 A CA 1.115 53.252 52.037 0.167 0.000 0.689 108 A CB -0.735 18.323 19.000 0.097 0.000 0.787 108 A HN 0.608 nan 8.150 nan 0.000 0.465 109 H N -2.183 116.940 119.070 0.088 0.000 2.827 109 H HA 0.139 4.696 4.556 0.002 0.000 0.269 109 H C 0.444 175.864 175.328 0.154 0.000 1.031 109 H CA -0.286 55.845 56.048 0.138 0.000 1.202 109 H CB 0.360 30.199 29.762 0.129 0.000 1.511 109 H HN 0.371 nan 8.280 nan 0.000 0.517 110 R N 1.848 122.485 120.500 0.228 0.000 2.489 110 R HA -0.048 4.294 4.340 0.002 0.000 0.287 110 R C -0.186 176.214 176.300 0.168 0.000 1.053 110 R CA 0.342 56.563 56.100 0.202 0.000 1.036 110 R CB -0.194 30.202 30.300 0.159 0.000 0.966 110 R HN 0.135 nan 8.270 nan 0.000 0.432 111 D N 1.710 122.209 120.400 0.164 0.000 2.945 111 D HA -0.210 4.432 4.640 0.002 0.000 0.225 111 D C -0.847 175.523 176.300 0.116 0.000 1.158 111 D CA 1.357 55.429 54.000 0.120 0.000 0.805 111 D CB -0.531 40.322 40.800 0.089 0.000 1.098 111 D HN 0.683 nan 8.370 nan 0.000 0.426 112 R N -1.302 119.281 120.500 0.138 0.000 2.817 112 R HA 0.739 5.081 4.340 0.002 0.000 0.268 112 R C 0.867 177.250 176.300 0.139 0.000 1.027 112 R CA -0.568 55.595 56.100 0.105 0.000 0.928 112 R CB 1.149 31.492 30.300 0.072 0.000 1.228 112 R HN 0.071 nan 8.270 nan 0.000 0.469 113 G N 0.575 109.431 108.800 0.093 0.000 2.593 113 G HA2 -0.295 3.666 3.960 0.002 0.000 0.237 113 G HA3 -0.295 3.666 3.960 0.002 0.000 0.237 113 G C 0.160 175.147 174.900 0.145 0.000 1.312 113 G CA 0.251 45.418 45.100 0.112 0.000 0.896 113 G HN 0.732 nan 8.290 nan 0.000 0.574 114 I N -0.666 119.989 120.570 0.142 0.000 3.194 114 I HA 0.294 4.466 4.170 0.002 0.000 0.271 114 I C 2.530 178.704 176.117 0.095 0.000 1.150 114 I CA 0.454 61.874 61.300 0.200 0.000 1.440 114 I CB -0.076 38.013 38.000 0.147 0.000 1.276 114 I HN 0.570 nan 8.210 nan 0.000 0.457 115 I N 0.900 121.417 120.570 -0.089 0.000 2.226 115 I HA -0.240 3.931 4.170 0.002 0.000 0.245 115 I C 1.188 176.993 176.117 -0.520 0.000 1.100 115 I CA 1.726 62.781 61.300 -0.408 0.000 1.374 115 I CB -0.325 37.202 38.000 -0.789 0.000 1.057 115 I HN 0.192 nan 8.210 nan 0.000 0.413 116 F N 0.105 120.046 119.950 -0.014 0.000 2.684 116 F HA 0.248 4.776 4.527 0.002 0.000 0.298 116 F C 0.677 176.470 175.800 -0.012 0.000 1.120 116 F CA -0.362 57.624 58.000 -0.024 0.000 1.332 116 F CB -0.422 38.598 39.000 0.033 0.000 0.986 116 F HN -0.049 nan 8.300 nan 0.000 0.524 117 N N 1.581 120.321 118.700 0.066 0.000 2.414 117 N HA 0.045 4.787 4.740 0.002 0.000 0.256 117 N C -0.084 175.362 175.510 -0.107 0.000 1.029 117 N CA 0.251 53.339 53.050 0.063 0.000 0.948 117 N CB 0.636 39.242 38.487 0.197 0.000 1.102 117 N HN 0.036 nan 8.380 nan 0.000 0.496 118 N N 1.978 120.652 118.700 -0.044 0.000 2.351 118 N HA 0.247 4.988 4.740 0.002 0.000 0.254 118 N C -0.307 175.199 175.510 -0.007 0.000 1.241 118 N CA -0.441 52.552 53.050 -0.096 0.000 0.883 118 N CB 0.338 38.783 38.487 -0.070 0.000 1.202 118 N HN 0.564 nan 8.380 nan 0.000 0.512 119 G N -0.455 108.383 108.800 0.064 0.000 2.788 119 G HA2 0.414 4.375 3.960 0.002 0.000 0.293 119 G HA3 0.414 4.375 3.960 0.002 0.000 0.293 119 G C -1.980 173.006 174.900 0.144 0.000 1.305 119 G CA -1.234 43.921 45.100 0.091 0.000 1.005 119 G HN -0.106 nan 8.290 nan 0.000 0.496 120 P HA -0.018 nan 4.420 nan 0.000 0.222 120 P C 1.949 179.307 177.300 0.098 0.000 1.147 120 P CA 1.646 64.809 63.100 0.104 0.000 0.790 120 P CB 0.124 31.864 31.700 0.068 0.000 0.780 121 T N -4.493 110.117 114.554 0.094 0.000 2.962 121 T HA -0.179 4.172 4.350 0.002 0.000 0.270 121 T C 1.560 176.306 174.700 0.076 0.000 1.088 121 T CA 0.374 62.506 62.100 0.055 0.000 1.127 121 T CB -1.084 67.800 68.868 0.027 0.000 0.883 121 T HN 0.184 nan 8.240 nan 0.000 0.493 122 W N 2.596 123.886 121.300 -0.017 0.000 2.354 122 W HA -0.009 4.652 4.660 0.001 0.000 0.315 122 W C 2.266 178.778 176.519 -0.012 0.000 1.206 122 W CA 1.200 58.533 57.345 -0.020 0.000 1.290 122 W CB -0.219 29.229 29.460 -0.019 0.000 1.152 122 W HN 0.084 nan 8.180 nan 0.000 0.489 123 K N 0.107 120.252 120.400 -0.426 0.000 2.026 123 K HA -0.222 4.100 4.320 0.002 0.000 0.208 123 K C 1.655 177.972 176.600 -0.471 0.000 1.048 123 K CA 2.134 57.942 56.287 -0.798 0.000 0.929 123 K CB -0.594 31.695 32.500 -0.352 0.000 0.713 123 K HN 0.040 nan 8.250 nan 0.000 0.439 124 D N 0.730 120.993 120.400 -0.228 0.000 2.097 124 D HA -0.108 4.533 4.640 0.002 0.000 0.195 124 D C 1.960 178.211 176.300 -0.081 0.000 0.989 124 D CA 1.012 54.944 54.000 -0.114 0.000 0.827 124 D CB -0.112 40.663 40.800 -0.041 0.000 0.966 124 D HN 0.251 nan 8.370 nan 0.000 0.456 125 I N 0.452 120.944 120.570 -0.130 0.000 2.286 125 I HA -0.231 3.940 4.170 0.002 0.000 0.248 125 I C 2.515 178.591 176.117 -0.068 0.000 1.115 125 I CA 0.805 62.046 61.300 -0.099 0.000 1.392 125 I CB -0.110 37.795 38.000 -0.158 0.000 1.065 125 I HN -0.056 nan 8.210 nan 0.000 0.418 126 R N 1.230 121.597 120.500 -0.222 0.000 2.081 126 R HA -0.207 4.134 4.340 0.002 0.000 0.235 126 R C 2.476 178.698 176.300 -0.130 0.000 1.131 126 R CA 1.578 57.551 56.100 -0.212 0.000 0.960 126 R CB -0.257 29.766 30.300 -0.462 0.000 0.856 126 R HN 0.197 nan 8.270 nan 0.000 0.436 127 R N -0.614 119.801 120.500 -0.140 0.000 2.073 127 R HA -0.169 4.172 4.340 0.002 0.000 0.234 127 R C 2.080 178.408 176.300 0.047 0.000 1.134 127 R CA 1.770 57.832 56.100 -0.064 0.000 0.952 127 R CB -0.455 29.806 30.300 -0.065 0.000 0.850 127 R HN 0.300 nan 8.270 nan 0.000 0.433 128 F N 0.951 120.872 119.950 -0.047 0.000 2.146 128 F HA -0.082 4.447 4.527 0.003 0.000 0.298 128 F C 2.267 178.068 175.800 0.001 0.000 1.096 128 F CA 1.592 59.590 58.000 -0.003 0.000 1.275 128 F CB -0.500 38.537 39.000 0.062 0.000 1.008 128 F HN -0.036 nan 8.300 nan 0.000 0.480 129 S N 0.560 116.236 115.700 -0.039 0.000 2.382 129 S HA -0.129 4.342 4.470 0.002 0.000 0.228 129 S C 2.220 176.736 174.600 -0.139 0.000 1.027 129 S CA 0.973 59.099 58.200 -0.124 0.000 0.991 129 S CB -0.462 62.722 63.200 -0.027 0.000 0.823 129 S HN 0.322 nan 8.310 nan 0.000 0.469 130 L N 1.020 122.185 121.223 -0.097 0.000 2.017 130 L HA -0.124 4.218 4.340 0.002 0.000 0.208 130 L C 2.464 179.268 176.870 -0.110 0.000 1.073 130 L CA 1.576 56.366 54.840 -0.083 0.000 0.745 130 L CB -1.477 40.544 42.059 -0.062 0.000 0.894 130 L HN 0.370 nan 8.230 nan 0.000 0.432 131 T N -1.141 113.327 114.554 -0.143 0.000 2.788 131 T HA -0.146 4.205 4.350 0.002 0.000 0.268 131 T C 1.772 176.331 174.700 -0.234 0.000 1.044 131 T CA 1.772 63.778 62.100 -0.157 0.000 1.139 131 T CB -0.301 68.498 68.868 -0.115 0.000 0.867 131 T HN 0.397 nan 8.240 nan 0.000 0.454 132 T N 2.548 116.880 114.554 -0.371 0.000 2.788 132 T HA 0.043 4.394 4.350 0.002 0.000 0.268 132 T C 1.963 176.579 174.700 -0.140 0.000 1.044 132 T CA 0.767 62.656 62.100 -0.352 0.000 1.139 132 T CB -0.474 68.153 68.868 -0.401 0.000 0.867 132 T HN 0.248 nan 8.240 nan 0.000 0.454 133 L N 0.144 121.321 121.223 -0.076 0.000 2.191 133 L HA -0.042 4.299 4.340 0.002 0.000 0.212 133 L C 2.803 179.682 176.870 0.014 0.000 1.103 133 L CA 1.263 56.112 54.840 0.014 0.000 0.769 133 L CB -0.297 41.753 42.059 -0.014 0.000 0.908 133 L HN 0.158 nan 8.230 nan 0.000 0.438 134 R N -0.770 119.703 120.500 -0.046 0.000 2.210 134 R HA -0.000 4.341 4.340 0.002 0.000 0.203 134 R C 1.780 178.041 176.300 -0.065 0.000 1.010 134 R CA 0.421 56.496 56.100 -0.041 0.000 1.008 134 R CB -0.074 30.197 30.300 -0.050 0.000 0.923 134 R HN 0.341 nan 8.270 nan 0.000 0.469 135 N N -0.252 118.361 118.700 -0.145 0.000 2.396 135 N HA -0.128 4.613 4.740 0.002 0.000 0.180 135 N C 0.830 176.213 175.510 -0.212 0.000 1.028 135 N CA 1.254 54.172 53.050 -0.221 0.000 0.893 135 N CB 0.068 38.335 38.487 -0.366 0.000 0.967 135 N HN 0.383 nan 8.380 nan 0.000 0.440 136 Y N -0.151 120.127 120.300 -0.037 0.000 2.559 136 Y HA 0.305 4.857 4.550 0.002 0.000 0.279 136 Y C 1.665 177.559 175.900 -0.009 0.000 1.117 136 Y CA -0.340 57.748 58.100 -0.019 0.000 1.263 136 Y CB 0.239 38.685 38.460 -0.023 0.000 1.230 136 Y HN -0.079 nan 8.280 nan 0.000 0.528 137 G N 0.486 109.376 108.800 0.150 0.000 2.370 137 G HA2 0.347 4.309 3.960 0.002 0.000 0.272 137 G HA3 0.347 4.309 3.960 0.002 0.000 0.272 137 G C -0.043 174.886 174.900 0.048 0.000 1.208 137 G CA -0.316 44.834 45.100 0.084 0.000 0.856 137 G HN 0.192 nan 8.290 nan 0.000 0.500 138 M N 0.950 120.577 119.600 0.046 0.000 2.297 138 M HA -0.132 4.349 4.480 0.002 0.000 0.200 138 M C 1.349 177.661 176.300 0.021 0.000 0.414 138 M CA 0.220 55.537 55.300 0.028 0.000 0.449 138 M CB -1.767 30.841 32.600 0.013 0.000 1.436 138 M HN 0.800 nan 8.290 nan 0.000 0.912 139 G N -0.609 108.211 108.800 0.033 0.000 3.189 139 G HA2 0.219 4.180 3.960 0.002 0.000 0.225 139 G HA3 0.219 4.180 3.960 0.002 0.000 0.225 139 G C 1.112 176.029 174.900 0.028 0.000 1.159 139 G CA 0.626 45.740 45.100 0.024 0.000 0.763 139 G HN 0.676 nan 8.290 nan 0.000 0.549 140 K N -2.260 118.159 120.400 0.033 0.000 3.610 140 K HA -0.216 4.105 4.320 0.002 0.000 0.283 140 K C 0.508 177.135 176.600 0.044 0.000 1.210 140 K CA 1.014 57.321 56.287 0.034 0.000 1.026 140 K CB -0.740 31.775 32.500 0.026 0.000 1.295 140 K HN 0.400 nan 8.250 nan 0.000 0.468 141 Q N 0.682 120.513 119.800 0.051 0.000 2.390 141 Q HA 0.478 4.819 4.340 0.002 0.000 0.249 141 Q C 0.121 176.166 176.000 0.074 0.000 0.996 141 Q CA 1.129 56.969 55.803 0.061 0.000 0.899 141 Q CB 1.204 29.981 28.738 0.065 0.000 1.216 141 Q HN 0.442 nan 8.270 nan 0.000 0.465 142 G N 3.597 112.441 108.800 0.074 0.000 2.894 142 G HA2 -0.311 3.651 3.960 0.002 0.000 0.247 142 G HA3 -0.311 3.651 3.960 0.002 0.000 0.247 142 G C 0.421 175.365 174.900 0.073 0.000 1.442 142 G CA -0.210 44.938 45.100 0.081 0.000 0.897 142 G HN 0.679 nan 8.290 nan 0.000 0.550 143 N N 0.072 118.816 118.700 0.072 0.000 2.512 143 N HA -0.051 4.690 4.740 0.002 0.000 0.183 143 N C 1.955 177.518 175.510 0.088 0.000 1.073 143 N CA 1.260 54.358 53.050 0.080 0.000 0.911 143 N CB -0.039 38.492 38.487 0.072 0.000 0.964 143 N HN 0.780 nan 8.380 nan 0.000 0.447 144 E N 0.913 121.162 120.200 0.081 0.000 2.077 144 E HA -0.128 4.223 4.350 0.002 0.000 0.193 144 E C 1.506 178.164 176.600 0.097 0.000 0.989 144 E CA 1.415 57.870 56.400 0.091 0.000 0.800 144 E CB 0.194 29.942 29.700 0.080 0.000 0.746 144 E HN 0.335 nan 8.360 nan 0.000 0.452 145 S N 0.589 116.340 115.700 0.085 0.000 2.383 145 S HA -0.147 4.325 4.470 0.002 0.000 0.227 145 S C 1.991 176.652 174.600 0.102 0.000 1.026 145 S CA 0.916 59.167 58.200 0.085 0.000 0.981 145 S CB -0.327 62.914 63.200 0.069 0.000 0.818 145 S HN 0.219 nan 8.310 nan 0.000 0.472 146 R N 1.132 121.694 120.500 0.104 0.000 2.073 146 R HA 0.020 4.361 4.340 0.002 0.000 0.234 146 R C 2.158 178.549 176.300 0.151 0.000 1.134 146 R CA 1.540 57.712 56.100 0.120 0.000 0.952 146 R CB -0.447 29.916 30.300 0.105 0.000 0.850 146 R HN 0.437 nan 8.270 nan 0.000 0.433 147 I N 0.688 121.345 120.570 0.146 0.000 2.226 147 I HA -0.283 3.888 4.170 0.002 0.000 0.245 147 I C 2.478 178.700 176.117 0.174 0.000 1.100 147 I CA 1.371 62.771 61.300 0.166 0.000 1.374 147 I CB -0.228 37.865 38.000 0.155 0.000 1.057 147 I HN 0.281 nan 8.210 nan 0.000 0.413 148 Q N 0.133 120.022 119.800 0.149 0.000 2.124 148 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 148 Q C 2.411 178.505 176.000 0.158 0.000 0.977 148 Q CA 1.300 57.187 55.803 0.140 0.000 0.850 148 Q CB -0.120 28.684 28.738 0.111 0.000 0.901 148 Q HN 0.424 nan 8.270 nan 0.000 0.429 149 R N 0.280 120.877 120.500 0.163 0.000 2.081 149 R HA -0.165 4.177 4.340 0.002 0.000 0.235 149 R C 2.082 178.572 176.300 0.316 0.000 1.131 149 R CA 1.295 57.507 56.100 0.187 0.000 0.960 149 R CB -0.037 30.367 30.300 0.173 0.000 0.856 149 R HN 0.149 nan 8.270 nan 0.000 0.436 150 E N 0.524 120.929 120.200 0.342 0.000 2.110 150 E HA -0.110 4.241 4.350 0.002 0.000 0.193 150 E C 1.687 178.537 176.600 0.418 0.000 0.988 150 E CA 1.367 58.041 56.400 0.458 0.000 0.804 150 E CB -0.109 29.813 29.700 0.370 0.000 0.745 150 E HN 0.336 nan 8.360 nan 0.000 0.458 151 A N 0.483 123.478 122.820 0.291 0.000 1.978 151 A HA -0.260 4.062 4.320 0.002 0.000 0.220 151 A C 2.191 179.886 177.584 0.184 0.000 1.170 151 A CA 1.846 54.019 52.037 0.226 0.000 0.636 151 A CB -1.021 18.082 19.000 0.173 0.000 0.810 151 A HN 0.578 nan 8.150 nan 0.000 0.448 152 H N -1.608 117.512 119.070 0.084 0.000 2.387 152 H HA -0.144 4.413 4.556 0.002 0.000 0.299 152 H C 1.727 176.982 175.328 -0.122 0.000 1.090 152 H CA 1.884 57.888 56.048 -0.073 0.000 1.332 152 H CB -0.242 29.422 29.762 -0.165 0.000 1.386 152 H HN 0.485 nan 8.280 nan 0.000 0.516 153 F N 0.304 120.255 119.950 0.000 0.000 2.186 153 F HA -0.137 4.391 4.527 0.002 0.000 0.299 153 F C 2.584 178.241 175.800 -0.239 0.000 1.090 153 F CA 0.648 58.565 58.000 -0.139 0.000 1.307 153 F CB -0.419 38.635 39.000 0.089 0.000 1.019 153 F HN 0.165 nan 8.300 nan 0.000 0.489 154 L N 0.048 121.383 121.223 0.187 0.000 2.046 154 L HA -0.164 4.178 4.340 0.002 0.000 0.208 154 L C 2.025 178.938 176.870 0.073 0.000 1.077 154 L CA 1.689 56.642 54.840 0.188 0.000 0.747 154 L CB -0.849 41.379 42.059 0.282 0.000 0.896 154 L HN 0.109 nan 8.230 nan 0.000 0.432 155 L N -0.925 120.310 121.223 0.020 0.000 2.046 155 L HA -0.220 4.122 4.340 0.002 0.000 0.208 155 L C 2.544 179.407 176.870 -0.011 0.000 1.077 155 L CA 1.605 56.477 54.840 0.053 0.000 0.747 155 L CB -0.653 41.316 42.059 -0.150 0.000 0.896 155 L HN 0.402 nan 8.230 nan 0.000 0.432 156 E N 0.326 120.410 120.200 -0.193 0.000 2.051 156 E HA -0.236 4.115 4.350 0.002 0.000 0.192 156 E C 2.256 178.779 176.600 -0.128 0.000 0.991 156 E CA 1.262 57.542 56.400 -0.201 0.000 0.799 156 E CB 0.005 29.509 29.700 -0.326 0.000 0.748 156 E HN 0.458 nan 8.360 nan 0.000 0.449 157 A N 0.982 123.708 122.820 -0.156 0.000 1.902 157 A HA -0.150 4.171 4.320 0.002 0.000 0.217 157 A C 2.182 179.686 177.584 -0.135 0.000 1.181 157 A CA 0.920 52.879 52.037 -0.131 0.000 0.623 157 A CB -0.607 18.312 19.000 -0.135 0.000 0.818 157 A HN 0.282 nan 8.150 nan 0.000 0.443 158 L N -1.474 119.677 121.223 -0.119 0.000 2.131 158 L HA -0.158 4.183 4.340 0.002 0.000 0.210 158 L C 2.843 179.522 176.870 -0.318 0.000 1.092 158 L CA 1.375 56.038 54.840 -0.296 0.000 0.759 158 L CB -0.333 41.529 42.059 -0.328 0.000 0.903 158 L HN 0.402 nan 8.230 nan 0.000 0.435 159 R N 0.087 120.575 120.500 -0.020 0.000 2.092 159 R HA -0.129 4.212 4.340 0.002 0.000 0.231 159 R C 2.125 178.393 176.300 -0.053 0.000 1.119 159 R CA 1.117 57.258 56.100 0.068 0.000 0.970 159 R CB 0.067 30.429 30.300 0.102 0.000 0.864 159 R HN 0.229 nan 8.270 nan 0.000 0.440 160 K N -0.249 120.095 120.400 -0.094 0.000 2.442 160 K HA -0.070 4.251 4.320 0.002 0.000 0.198 160 K C 1.681 178.202 176.600 -0.132 0.000 1.042 160 K CA 1.484 57.717 56.287 -0.090 0.000 0.958 160 K CB 0.075 32.530 32.500 -0.075 0.000 0.766 160 K HN 0.392 nan 8.250 nan 0.000 0.474 161 T N -1.128 113.282 114.554 -0.240 0.000 2.962 161 T HA -0.127 4.225 4.350 0.002 0.000 0.270 161 T C 0.703 175.302 174.700 -0.169 0.000 1.088 161 T CA 0.243 62.158 62.100 -0.309 0.000 1.127 161 T CB -0.116 68.331 68.868 -0.702 0.000 0.883 161 T HN 0.179 nan 8.240 nan 0.000 0.493 162 Q N 0.492 120.225 119.800 -0.111 0.000 2.451 162 Q HA -0.174 4.167 4.340 0.002 0.000 0.305 162 Q C 0.939 176.927 176.000 -0.020 0.000 1.345 162 Q CA 0.634 56.413 55.803 -0.039 0.000 0.854 162 Q CB -2.414 26.310 28.738 -0.024 0.000 1.162 162 Q HN 1.135 nan 8.270 nan 0.000 0.440 163 G N 0.197 108.982 108.800 -0.026 0.000 2.305 163 G HA2 -0.297 3.665 3.960 0.002 0.000 0.287 163 G HA3 -0.297 3.665 3.960 0.002 0.000 0.287 163 G C 0.015 174.940 174.900 0.041 0.000 1.036 163 G CA 0.899 46.014 45.100 0.026 0.000 0.887 163 G HN 0.348 nan 8.290 nan 0.000 0.505 164 Q N -1.134 118.686 119.800 0.033 0.000 2.433 164 Q HA 0.489 4.831 4.340 0.002 0.000 0.279 164 Q C -2.631 173.460 176.000 0.152 0.000 1.105 164 Q CA -2.041 53.802 55.803 0.066 0.000 0.815 164 Q CB 1.924 30.683 28.738 0.035 0.000 1.403 164 Q HN 0.111 nan 8.270 nan 0.000 0.435 165 P HA 0.158 nan 4.420 nan 0.000 0.268 165 P C -1.002 176.482 177.300 0.306 0.000 1.205 165 P CA 0.290 63.516 63.100 0.210 0.000 0.771 165 P CB 0.206 31.964 31.700 0.097 0.000 0.858 166 F N -0.993 118.943 119.950 -0.024 0.000 2.685 166 F HA 0.548 5.077 4.527 0.002 0.000 0.315 166 F C -1.066 174.695 175.800 -0.065 0.000 1.126 166 F CA -1.210 56.771 58.000 -0.032 0.000 0.950 166 F CB 1.481 40.464 39.000 -0.027 0.000 1.360 166 F HN 0.059 nan 8.300 nan 0.000 0.469 167 D N 1.945 122.298 120.400 -0.079 0.000 2.329 167 D HA 0.337 4.978 4.640 0.002 0.000 0.232 167 D C -2.056 174.112 176.300 -0.219 0.000 1.088 167 D CA -1.747 52.110 54.000 -0.238 0.000 0.835 167 D CB 2.288 43.047 40.800 -0.069 0.000 1.078 167 D HN 0.283 nan 8.370 nan 0.000 0.495 168 P HA -0.017 nan 4.420 nan 0.000 0.233 168 P C 1.184 178.383 177.300 -0.168 0.000 1.167 168 P CA 0.609 63.546 63.100 -0.271 0.000 0.770 168 P CB 0.434 31.889 31.700 -0.408 0.000 0.837 169 T N -1.019 113.374 114.554 -0.268 0.000 2.720 169 T HA -0.123 4.228 4.350 0.002 0.000 0.268 169 T C 0.919 175.301 174.700 -0.529 0.000 1.037 169 T CA 1.419 63.253 62.100 -0.444 0.000 1.144 169 T CB -0.753 67.737 68.868 -0.630 0.000 0.864 169 T HN 0.145 nan 8.240 nan 0.000 0.444 170 F N -0.350 119.568 119.950 -0.053 0.000 2.664 170 F HA 0.461 4.990 4.527 0.002 0.000 0.303 170 F C 1.508 177.294 175.800 -0.023 0.000 1.092 170 F CA -0.340 57.618 58.000 -0.069 0.000 1.305 170 F CB 0.043 38.997 39.000 -0.077 0.000 1.054 170 F HN 0.041 nan 8.300 nan 0.000 0.565 171 L N -0.643 120.679 121.223 0.166 0.000 2.269 171 L HA 0.035 4.377 4.340 0.002 0.000 0.200 171 L C 2.078 179.062 176.870 0.190 0.000 1.069 171 L CA 0.515 55.495 54.840 0.232 0.000 0.804 171 L CB -0.026 42.220 42.059 0.311 0.000 0.987 171 L HN -0.058 nan 8.230 nan 0.000 0.468 172 I N 0.485 121.130 120.570 0.126 0.000 2.361 172 I HA -0.147 4.025 4.170 0.002 0.000 0.251 172 I C 2.536 178.689 176.117 0.059 0.000 1.133 172 I CA 1.460 62.825 61.300 0.109 0.000 1.413 172 I CB -2.032 36.008 38.000 0.067 0.000 1.073 172 I HN 0.322 nan 8.210 nan 0.000 0.424 173 G N -0.330 108.458 108.800 -0.020 0.000 2.432 173 G HA2 -0.215 3.747 3.960 0.002 0.000 0.219 173 G HA3 -0.215 3.747 3.960 0.002 0.000 0.219 173 G C 1.794 176.649 174.900 -0.073 0.000 1.135 173 G CA 0.899 45.958 45.100 -0.069 0.000 0.767 173 G HN 0.418 nan 8.290 nan 0.000 0.550 174 C N 0.843 120.070 119.300 -0.122 0.000 2.425 174 C HA 0.182 4.644 4.460 0.002 0.000 0.277 174 C C 3.505 178.487 174.990 -0.013 0.000 1.280 174 C CA 0.717 59.608 59.018 -0.212 0.000 1.744 174 C CB -0.935 26.353 27.740 -0.755 0.000 1.989 174 C HN 0.572 nan 8.230 nan 0.000 0.491 175 A N 1.928 124.803 122.820 0.091 0.000 1.877 175 A HA -0.096 4.226 4.320 0.002 0.000 0.216 175 A C 0.382 178.077 177.584 0.184 0.000 1.186 175 A CA 2.019 54.180 52.037 0.206 0.000 0.620 175 A CB -1.817 17.329 19.000 0.245 0.000 0.822 175 A HN 0.492 nan 8.150 nan 0.000 0.443 176 P HA -0.106 nan 4.420 nan 0.000 0.217 176 P C 1.804 179.201 177.300 0.163 0.000 1.151 176 P CA 1.216 64.401 63.100 0.142 0.000 0.828 176 P CB -0.396 31.369 31.700 0.108 0.000 0.788 177 C N -0.269 119.127 119.300 0.160 0.000 2.429 177 C HA -0.052 4.409 4.460 0.002 0.000 0.277 177 C C 2.660 177.877 174.990 0.378 0.000 1.262 177 C CA 1.104 60.270 59.018 0.245 0.000 1.733 177 C CB -2.061 25.767 27.740 0.148 0.000 2.010 177 C HN 0.165 nan 8.230 nan 0.000 0.483 178 N N 0.385 119.277 118.700 0.320 0.000 2.142 178 N HA -0.084 4.658 4.740 0.002 0.000 0.186 178 N C 1.707 177.375 175.510 0.263 0.000 1.023 178 N CA 1.423 54.631 53.050 0.264 0.000 0.852 178 N CB -0.481 38.086 38.487 0.134 0.000 0.998 178 N HN 0.383 nan 8.380 nan 0.000 0.424 179 V N 0.973 121.027 119.914 0.234 0.000 2.358 179 V HA -0.162 3.959 4.120 0.002 0.000 0.246 179 V C 2.216 178.410 176.094 0.167 0.000 1.047 179 V CA 0.975 63.391 62.300 0.194 0.000 1.035 179 V CB -0.334 31.594 31.823 0.174 0.000 0.658 179 V HN 0.220 nan 8.190 nan 0.000 0.452 180 I N 0.592 121.279 120.570 0.194 0.000 2.394 180 I HA -0.094 4.077 4.170 0.002 0.000 0.251 180 I C 2.304 178.547 176.117 0.210 0.000 1.136 180 I CA 1.575 62.983 61.300 0.180 0.000 1.425 180 I CB -0.579 37.553 38.000 0.220 0.000 1.079 180 I HN 0.167 nan 8.210 nan 0.000 0.425 181 A N -0.345 122.678 122.820 0.339 0.000 1.930 181 A HA -0.253 4.068 4.320 0.002 0.000 0.217 181 A C 2.103 179.846 177.584 0.264 0.000 1.175 181 A CA 1.993 54.283 52.037 0.422 0.000 0.627 181 A CB -1.006 18.361 19.000 0.612 0.000 0.815 181 A HN 0.517 nan 8.150 nan 0.000 0.443 182 D N -0.207 120.302 120.400 0.182 0.000 2.117 182 D HA -0.111 4.530 4.640 0.002 0.000 0.197 182 D C 1.745 178.018 176.300 -0.046 0.000 0.987 182 D CA 1.308 55.363 54.000 0.092 0.000 0.829 182 D CB -0.177 40.677 40.800 0.090 0.000 0.961 182 D HN 0.472 nan 8.370 nan 0.000 0.460 183 I N -0.244 120.266 120.570 -0.099 0.000 2.226 183 I HA -0.213 3.958 4.170 0.002 0.000 0.245 183 I C 2.031 177.954 176.117 -0.323 0.000 1.100 183 I CA 0.420 61.546 61.300 -0.289 0.000 1.374 183 I CB -0.110 37.784 38.000 -0.176 0.000 1.057 183 I HN 0.158 nan 8.210 nan 0.000 0.413 184 L N -0.281 120.777 121.223 -0.276 0.000 2.072 184 L HA -0.099 4.242 4.340 0.002 0.000 0.205 184 L C 1.420 177.871 176.870 -0.698 0.000 1.079 184 L CA 2.143 56.650 54.840 -0.554 0.000 0.752 184 L CB -0.427 41.170 42.059 -0.769 0.000 0.906 184 L HN 0.136 nan 8.230 nan 0.000 0.436 185 F N -2.027 117.925 119.950 0.004 0.000 2.781 185 F HA 0.345 4.873 4.527 0.002 0.000 0.322 185 F C 1.084 176.944 175.800 0.100 0.000 1.108 185 F CA -0.372 57.682 58.000 0.090 0.000 1.179 185 F CB -0.094 38.910 39.000 0.005 0.000 1.072 185 F HN -0.089 nan 8.300 nan 0.000 0.545 186 R N 1.929 122.511 120.500 0.137 0.000 3.516 186 R HA -0.239 4.103 4.340 0.002 0.000 0.271 186 R C -0.463 175.893 176.300 0.095 0.000 1.098 186 R CA 0.712 56.854 56.100 0.071 0.000 0.732 186 R CB -1.184 29.143 30.300 0.045 0.000 1.152 186 R HN 0.467 nan 8.270 nan 0.000 0.455 187 K N 0.115 120.591 120.400 0.127 0.000 2.281 187 K HA 0.347 4.669 4.320 0.002 0.000 0.242 187 K C -1.321 175.290 176.600 0.019 0.000 0.971 187 K CA -0.806 55.491 56.287 0.016 0.000 0.834 187 K CB 1.298 33.742 32.500 -0.094 0.000 1.181 187 K HN 0.328 nan 8.250 nan 0.000 0.435 188 H N 2.386 121.311 119.070 -0.242 0.000 2.717 188 H HA 0.384 4.942 4.556 0.002 0.000 0.366 188 H C -1.598 173.465 175.328 -0.441 0.000 1.132 188 H CA -0.487 55.431 56.048 -0.216 0.000 1.180 188 H CB 0.900 30.576 29.762 -0.144 0.000 1.678 188 H HN 0.437 nan 8.280 nan 0.000 0.537 189 F N 1.340 120.677 119.950 -1.022 0.000 2.556 189 F HA 0.226 4.755 4.527 0.002 0.000 0.327 189 F C 0.423 175.648 175.800 -0.958 0.000 1.059 189 F CA -0.684 56.720 58.000 -0.994 0.000 0.953 189 F CB 1.697 39.552 39.000 -1.909 0.000 1.227 189 F HN 0.430 nan 8.300 nan 0.000 0.478 190 D N 0.242 120.493 120.400 -0.247 0.000 2.248 190 D HA 0.140 4.781 4.640 0.002 0.000 0.246 190 D C 0.219 176.677 176.300 0.263 0.000 1.027 190 D CA -0.294 53.731 54.000 0.043 0.000 0.853 190 D CB 1.299 42.169 40.800 0.116 0.000 1.243 190 D HN 0.426 nan 8.370 nan 0.000 0.462 191 Y N 1.597 121.984 120.300 0.144 0.000 2.569 191 Y HA -0.058 4.494 4.550 0.002 0.000 0.293 191 Y C 1.506 177.540 175.900 0.224 0.000 1.144 191 Y CA 0.811 59.073 58.100 0.269 0.000 1.321 191 Y CB 0.024 38.605 38.460 0.202 0.000 0.982 191 Y HN 0.347 nan 8.280 nan 0.000 0.558 192 N N -0.305 118.579 118.700 0.308 0.000 2.187 192 N HA 0.002 4.743 4.740 0.002 0.000 0.212 192 N C -0.524 175.076 175.510 0.150 0.000 1.152 192 N CA 0.094 53.255 53.050 0.185 0.000 0.872 192 N CB 0.159 38.728 38.487 0.137 0.000 1.025 192 N HN 0.251 nan 8.380 nan 0.000 0.514 193 D N 0.992 121.516 120.400 0.207 0.000 2.348 193 D HA 0.040 4.681 4.640 0.002 0.000 0.253 193 D C 1.030 177.421 176.300 0.150 0.000 1.161 193 D CA 0.149 54.253 54.000 0.173 0.000 0.876 193 D CB 1.183 42.105 40.800 0.202 0.000 1.160 193 D HN 0.005 nan 8.370 nan 0.000 0.459 194 E N 2.043 122.290 120.200 0.079 0.000 2.077 194 E HA -0.216 4.136 4.350 0.002 0.000 0.193 194 E C 1.266 177.862 176.600 -0.006 0.000 0.989 194 E CA 0.855 57.261 56.400 0.011 0.000 0.800 194 E CB 0.193 29.885 29.700 -0.014 0.000 0.746 194 E HN 0.259 nan 8.360 nan 0.000 0.452 195 K N 0.428 120.862 120.400 0.057 0.000 2.057 195 K HA -0.147 4.174 4.320 0.002 0.000 0.207 195 K C 1.707 178.278 176.600 -0.048 0.000 1.049 195 K CA 0.959 57.260 56.287 0.023 0.000 0.931 195 K CB -0.579 32.005 32.500 0.140 0.000 0.714 195 K HN 0.085 nan 8.250 nan 0.000 0.440 196 F N 1.016 120.875 119.950 -0.152 0.000 2.134 196 F HA -0.103 4.425 4.527 0.002 0.000 0.299 196 F C 1.591 177.194 175.800 -0.328 0.000 1.097 196 F CA 1.299 59.076 58.000 -0.372 0.000 1.264 196 F CB -0.313 38.547 39.000 -0.233 0.000 1.001 196 F HN -0.041 nan 8.300 nan 0.000 0.479 197 L N -0.233 120.816 121.223 -0.290 0.000 2.083 197 L HA -0.202 4.140 4.340 0.002 0.000 0.209 197 L C 2.598 179.253 176.870 -0.358 0.000 1.083 197 L CA 1.585 56.197 54.840 -0.380 0.000 0.752 197 L CB -0.743 41.143 42.059 -0.287 0.000 0.899 197 L HN 0.100 nan 8.230 nan 0.000 0.433 198 R N 0.493 120.810 120.500 -0.306 0.000 2.096 198 R HA -0.146 4.196 4.340 0.002 0.000 0.235 198 R C 2.077 178.172 176.300 -0.342 0.000 1.127 198 R CA 1.398 57.324 56.100 -0.289 0.000 0.968 198 R CB -0.387 29.772 30.300 -0.236 0.000 0.861 198 R HN 0.121 nan 8.270 nan 0.000 0.440 199 L N 0.048 120.973 121.223 -0.495 0.000 2.056 199 L HA -0.049 4.292 4.340 0.002 0.000 0.207 199 L C 2.304 178.457 176.870 -1.196 0.000 1.078 199 L CA 1.769 56.120 54.840 -0.815 0.000 0.749 199 L CB -1.061 40.541 42.059 -0.761 0.000 0.901 199 L HN 0.337 nan 8.230 nan 0.000 0.433 200 M N -2.122 117.026 119.600 -0.753 0.000 2.159 200 M HA -0.265 4.217 4.480 0.002 0.000 0.263 200 M C 2.342 178.551 176.300 -0.151 0.000 1.063 200 M CA 1.600 56.624 55.300 -0.461 0.000 1.110 200 M CB -0.431 32.010 32.600 -0.264 0.000 1.374 200 M HN 0.160 nan 8.290 nan 0.000 0.411 201 Y N 1.182 121.354 120.300 -0.214 0.000 2.181 201 Y HA -0.210 4.341 4.550 0.002 0.000 0.288 201 Y C 1.867 177.703 175.900 -0.106 0.000 1.146 201 Y CA 1.637 59.706 58.100 -0.051 0.000 1.164 201 Y CB -0.169 38.169 38.460 -0.203 0.000 0.982 201 Y HN 0.085 nan 8.280 nan 0.000 0.515 202 L N -1.361 119.811 121.223 -0.084 0.000 2.046 202 L HA -0.213 4.129 4.340 0.002 0.000 0.208 202 L C 2.187 179.023 176.870 -0.056 0.000 1.077 202 L CA 0.967 55.743 54.840 -0.106 0.000 0.747 202 L CB -0.792 41.190 42.059 -0.129 0.000 0.896 202 L HN 0.181 nan 8.230 nan 0.000 0.432 203 F N 0.080 119.962 119.950 -0.113 0.000 2.134 203 F HA -0.194 4.335 4.527 0.002 0.000 0.299 203 F C 2.523 178.261 175.800 -0.105 0.000 1.097 203 F CA 0.879 58.794 58.000 -0.142 0.000 1.264 203 F CB -1.297 37.620 39.000 -0.138 0.000 1.001 203 F HN 0.217 nan 8.300 nan 0.000 0.479 204 N N 0.365 119.111 118.700 0.077 0.000 2.106 204 N HA -0.204 4.537 4.740 0.002 0.000 0.188 204 N C 1.990 177.478 175.510 -0.037 0.000 1.029 204 N CA 1.215 54.269 53.050 0.007 0.000 0.848 204 N CB -0.104 38.319 38.487 -0.105 0.000 1.007 204 N HN 0.398 nan 8.380 nan 0.000 0.423 205 E N 0.339 120.425 120.200 -0.191 0.000 2.077 205 E HA -0.157 4.194 4.350 0.002 0.000 0.193 205 E C 1.506 178.075 176.600 -0.052 0.000 0.989 205 E CA 0.936 57.216 56.400 -0.199 0.000 0.800 205 E CB 0.081 29.588 29.700 -0.323 0.000 0.746 205 E HN 0.299 nan 8.360 nan 0.000 0.452 206 N N 0.047 118.716 118.700 -0.052 0.000 2.120 206 N HA -0.150 4.591 4.740 0.002 0.000 0.188 206 N C 1.484 176.996 175.510 0.004 0.000 1.024 206 N CA 0.710 53.717 53.050 -0.072 0.000 0.852 206 N CB -0.431 37.966 38.487 -0.151 0.000 1.003 206 N HN 0.169 nan 8.380 nan 0.000 0.424 207 F N 1.804 121.666 119.950 -0.146 0.000 2.171 207 F HA -0.125 4.403 4.527 0.002 0.000 0.300 207 F C 2.478 178.237 175.800 -0.068 0.000 1.090 207 F CA 1.153 59.073 58.000 -0.134 0.000 1.293 207 F CB -0.791 38.169 39.000 -0.066 0.000 1.013 207 F HN 0.265 nan 8.300 nan 0.000 0.486 208 H N 0.290 119.330 119.070 -0.049 0.000 2.293 208 H HA -0.121 4.437 4.556 0.002 0.000 0.300 208 H C 2.334 177.549 175.328 -0.189 0.000 1.082 208 H CA 2.084 58.044 56.048 -0.146 0.000 1.308 208 H CB -0.409 29.282 29.762 -0.118 0.000 1.375 208 H HN 0.282 nan 8.280 nan 0.000 0.495 209 L N 0.538 121.757 121.223 -0.006 0.000 2.131 209 L HA -0.162 4.180 4.340 0.002 0.000 0.210 209 L C 2.854 179.660 176.870 -0.108 0.000 1.092 209 L CA 0.541 55.342 54.840 -0.065 0.000 0.759 209 L CB -0.307 41.745 42.059 -0.010 0.000 0.903 209 L HN 0.243 nan 8.230 nan 0.000 0.435 210 L N -0.808 120.366 121.223 -0.082 0.000 2.362 210 L HA -0.129 4.212 4.340 0.002 0.000 0.219 210 L C 1.860 178.740 176.870 0.016 0.000 1.134 210 L CA 0.678 55.498 54.840 -0.034 0.000 0.807 210 L CB -0.186 41.796 42.059 -0.128 0.000 0.927 210 L HN 0.219 nan 8.230 nan 0.000 0.447 211 S N -2.016 113.621 115.700 -0.105 0.000 2.540 211 S HA 0.050 4.521 4.470 0.002 0.000 0.218 211 S C 0.823 175.323 174.600 -0.167 0.000 0.977 211 S CA -0.137 58.005 58.200 -0.097 0.000 0.918 211 S CB -0.108 63.005 63.200 -0.146 0.000 0.806 211 S HN 0.479 nan 8.310 nan 0.000 0.496 212 T N 0.464 114.874 114.554 -0.240 0.000 2.849 212 T HA 0.300 4.652 4.350 0.002 0.000 0.284 212 T C -2.149 172.540 174.700 -0.019 0.000 1.004 212 T CA -1.524 60.456 62.100 -0.200 0.000 1.021 212 T CB 0.656 69.389 68.868 -0.225 0.000 1.013 212 T HN -0.192 nan 8.240 nan 0.000 0.527 213 P HA -0.059 nan 4.420 nan 0.000 0.216 213 P C 1.358 178.736 177.300 0.130 0.000 1.153 213 P CA 0.762 63.909 63.100 0.079 0.000 0.848 213 P CB -0.086 31.674 31.700 0.100 0.000 0.787 214 W N 0.140 121.440 121.300 -0.000 0.000 2.374 214 W HA -0.142 4.520 4.660 0.003 0.000 0.288 214 W C 1.244 177.801 176.519 0.063 0.000 1.218 214 W CA 0.916 58.276 57.345 0.025 0.000 1.245 214 W CB -0.465 29.005 29.460 0.016 0.000 1.126 214 W HN -0.150 nan 8.180 nan 0.000 0.545 215 L N 0.809 122.085 121.223 0.089 0.000 2.093 215 L HA -0.219 4.122 4.340 0.002 0.000 0.208 215 L C 2.643 179.533 176.870 0.034 0.000 1.085 215 L CA 1.527 56.398 54.840 0.053 0.000 0.755 215 L CB -1.495 40.615 42.059 0.086 0.000 0.904 215 L HN 0.083 nan 8.230 nan 0.000 0.435 216 Q N -0.625 119.188 119.800 0.023 0.000 2.124 216 Q HA -0.184 4.158 4.340 0.002 0.000 0.202 216 Q C 2.287 178.282 176.000 -0.008 0.000 0.977 216 Q CA 1.084 56.900 55.803 0.021 0.000 0.850 216 Q CB -0.463 28.287 28.738 0.019 0.000 0.901 216 Q HN 0.344 nan 8.270 nan 0.000 0.429 217 L N -0.286 120.902 121.223 -0.058 0.000 2.056 217 L HA -0.160 4.181 4.340 0.002 0.000 0.207 217 L C 2.354 179.192 176.870 -0.052 0.000 1.078 217 L CA 1.490 56.300 54.840 -0.049 0.000 0.749 217 L CB -0.643 41.273 42.059 -0.240 0.000 0.901 217 L HN 0.191 nan 8.230 nan 0.000 0.433 218 Y N -0.198 119.885 120.300 -0.363 0.000 2.181 218 Y HA -0.272 4.279 4.550 0.002 0.000 0.288 218 Y C 2.420 178.229 175.900 -0.151 0.000 1.146 218 Y CA 1.851 59.749 58.100 -0.336 0.000 1.164 218 Y CB -0.142 38.044 38.460 -0.457 0.000 0.982 218 Y HN 0.285 nan 8.280 nan 0.000 0.515 219 N N 0.811 119.405 118.700 -0.176 0.000 2.149 219 N HA -0.214 4.527 4.740 0.002 0.000 0.188 219 N C 1.245 176.596 175.510 -0.264 0.000 1.019 219 N CA 1.521 54.430 53.050 -0.234 0.000 0.857 219 N CB -0.504 37.971 38.487 -0.020 0.000 0.997 219 N HN 0.576 nan 8.380 nan 0.000 0.426 220 N N -0.198 118.376 118.700 -0.210 0.000 2.270 220 N HA -0.068 4.673 4.740 0.002 0.000 0.181 220 N C -0.092 175.105 175.510 -0.522 0.000 1.016 220 N CA 0.757 53.595 53.050 -0.352 0.000 0.870 220 N CB 0.013 38.272 38.487 -0.380 0.000 0.979 220 N HN 0.181 nan 8.380 nan 0.000 0.431 221 F N 0.264 120.131 119.950 -0.138 0.000 2.597 221 F HA 0.332 4.861 4.527 0.003 0.000 0.336 221 F C -1.732 174.047 175.800 -0.035 0.000 1.432 221 F CA -1.841 56.166 58.000 0.013 0.000 1.120 221 F CB 1.504 40.517 39.000 0.021 0.000 1.253 221 F HN -0.090 nan 8.300 nan 0.000 0.546 222 P HA -0.148 nan 4.420 nan 0.000 0.216 222 P C 1.636 178.964 177.300 0.046 0.000 1.153 222 P CA 1.592 64.538 63.100 -0.256 0.000 0.848 222 P CB 0.071 31.557 31.700 -0.356 0.000 0.787 223 S N -1.172 114.530 115.700 0.002 0.000 2.383 223 S HA -0.131 4.341 4.470 0.002 0.000 0.227 223 S C 1.844 176.441 174.600 -0.005 0.000 1.026 223 S CA 0.930 59.107 58.200 -0.038 0.000 0.981 223 S CB -1.732 61.344 63.200 -0.206 0.000 0.818 223 S HN -0.036 nan 8.310 nan 0.000 0.472 224 F N 1.297 121.324 119.950 0.128 0.000 2.113 224 F HA 0.153 4.682 4.527 0.003 0.000 0.297 224 F C 1.890 177.767 175.800 0.129 0.000 1.103 224 F CA 0.650 58.722 58.000 0.119 0.000 1.248 224 F CB -0.467 38.588 39.000 0.092 0.000 0.999 224 F HN 0.185 nan 8.300 nan 0.000 0.475 225 L N -1.306 120.103 121.223 0.310 0.000 2.529 225 L HA -0.007 4.335 4.340 0.002 0.000 0.223 225 L C 2.143 179.095 176.870 0.137 0.000 1.113 225 L CA 0.860 55.802 54.840 0.169 0.000 0.861 225 L CB -1.548 40.479 42.059 -0.054 0.000 1.012 225 L HN 0.178 nan 8.230 nan 0.000 0.461 226 H N -0.323 118.806 119.070 0.099 0.000 2.421 226 H HA -0.149 4.408 4.556 0.002 0.000 0.298 226 H C 0.558 175.834 175.328 -0.087 0.000 1.087 226 H CA 1.555 57.592 56.048 -0.019 0.000 1.330 226 H CB 0.195 29.868 29.762 -0.149 0.000 1.388 226 H HN 0.328 nan 8.280 nan 0.000 0.526 227 Y N -0.083 120.472 120.300 0.425 0.000 2.720 227 Y HA 0.309 4.860 4.550 0.002 0.000 0.277 227 Y C 0.039 176.097 175.900 0.263 0.000 1.144 227 Y CA -0.251 58.039 58.100 0.318 0.000 1.221 227 Y CB 0.327 38.876 38.460 0.148 0.000 1.163 227 Y HN -0.066 nan 8.280 nan 0.000 0.537 228 L N 1.522 122.993 121.223 0.415 0.000 2.322 228 L HA 0.566 4.907 4.340 0.002 0.000 0.269 228 L C -2.376 174.681 176.870 0.312 0.000 1.012 228 L CA -2.507 52.526 54.840 0.321 0.000 0.815 228 L CB 1.602 43.850 42.059 0.315 0.000 1.295 228 L HN -0.108 nan 8.230 nan 0.000 0.438 229 P HA 0.304 nan 4.420 nan 0.000 0.268 229 P C -0.412 176.898 177.300 0.017 0.000 1.204 229 P CA 0.096 63.213 63.100 0.027 0.000 0.768 229 P CB 1.028 32.715 31.700 -0.023 0.000 0.842 230 G N 0.278 108.970 108.800 -0.181 0.000 2.451 230 G HA2 0.333 4.294 3.960 0.002 0.000 0.292 230 G HA3 0.333 4.294 3.960 0.002 0.000 0.292 230 G C 0.222 174.904 174.900 -0.364 0.000 1.427 230 G CA -0.072 44.903 45.100 -0.208 0.000 0.792 230 G HN 0.398 nan 8.290 nan 0.000 0.498 231 S N -0.636 114.961 115.700 -0.172 0.000 2.593 231 S HA -0.005 4.467 4.470 0.002 0.000 0.217 231 S C 1.727 176.277 174.600 -0.084 0.000 0.966 231 S CA 1.130 59.257 58.200 -0.121 0.000 0.914 231 S CB -0.563 62.612 63.200 -0.041 0.000 0.776 231 S HN 0.871 nan 8.310 nan 0.000 0.523 232 H N 1.905 120.958 119.070 -0.029 0.000 2.421 232 H HA 0.100 4.657 4.556 0.002 0.000 0.298 232 H C 1.917 177.046 175.328 -0.332 0.000 1.087 232 H CA 1.107 56.959 56.048 -0.325 0.000 1.330 232 H CB -0.542 28.706 29.762 -0.856 0.000 1.388 232 H HN 0.421 nan 8.280 nan 0.000 0.526 233 R N 0.598 120.709 120.500 -0.649 0.000 2.075 233 R HA -0.087 4.254 4.340 0.002 0.000 0.232 233 R C 2.420 178.572 176.300 -0.247 0.000 1.126 233 R CA 1.349 57.202 56.100 -0.412 0.000 0.963 233 R CB -0.035 30.025 30.300 -0.399 0.000 0.858 233 R HN 0.159 nan 8.270 nan 0.000 0.435 234 K N 0.792 121.060 120.400 -0.220 0.000 2.057 234 K HA -0.093 4.228 4.320 0.002 0.000 0.207 234 K C 1.851 178.357 176.600 -0.157 0.000 1.049 234 K CA 1.222 57.418 56.287 -0.151 0.000 0.931 234 K CB -0.329 32.097 32.500 -0.123 0.000 0.714 234 K HN -0.052 nan 8.250 nan 0.000 0.440 235 V N 0.641 120.443 119.914 -0.186 0.000 2.295 235 V HA -0.229 3.892 4.120 0.002 0.000 0.246 235 V C 2.193 178.113 176.094 -0.290 0.000 1.049 235 V CA 1.768 63.929 62.300 -0.232 0.000 1.024 235 V CB -0.405 31.270 31.823 -0.246 0.000 0.648 235 V HN 0.213 nan 8.190 nan 0.000 0.447 236 I N -0.319 120.086 120.570 -0.274 0.000 2.226 236 I HA -0.226 3.945 4.170 0.002 0.000 0.245 236 I C 2.432 178.449 176.117 -0.166 0.000 1.100 236 I CA 1.725 62.867 61.300 -0.263 0.000 1.374 236 I CB -0.401 37.493 38.000 -0.175 0.000 1.057 236 I HN 0.188 nan 8.210 nan 0.000 0.413 237 K N 0.144 120.474 120.400 -0.118 0.000 2.057 237 K HA -0.163 4.158 4.320 0.002 0.000 0.207 237 K C 1.911 178.478 176.600 -0.055 0.000 1.049 237 K CA 1.409 57.658 56.287 -0.063 0.000 0.931 237 K CB -0.199 32.266 32.500 -0.058 0.000 0.714 237 K HN 0.247 nan 8.250 nan 0.000 0.440 238 N N 0.330 118.981 118.700 -0.083 0.000 2.166 238 N HA -0.124 4.617 4.740 0.002 0.000 0.186 238 N C 1.716 177.197 175.510 -0.049 0.000 1.019 238 N CA 0.925 53.938 53.050 -0.062 0.000 0.856 238 N CB -0.303 38.132 38.487 -0.087 0.000 0.993 238 N HN -0.055 nan 8.380 nan 0.000 0.426 239 V N 1.240 121.079 119.914 -0.125 0.000 2.343 239 V HA -0.172 3.950 4.120 0.002 0.000 0.247 239 V C 2.354 178.486 176.094 0.064 0.000 1.051 239 V CA 1.770 64.020 62.300 -0.083 0.000 1.036 239 V CB -0.992 30.652 31.823 -0.297 0.000 0.654 239 V HN 0.294 nan 8.190 nan 0.000 0.451 240 A N -0.087 122.747 122.820 0.023 0.000 1.933 240 A HA -0.273 4.048 4.320 0.002 0.000 0.218 240 A C 2.273 179.919 177.584 0.103 0.000 1.175 240 A CA 1.967 54.048 52.037 0.074 0.000 0.628 240 A CB -0.506 18.524 19.000 0.051 0.000 0.814 240 A HN 0.660 nan 8.150 nan 0.000 0.444 241 E N -0.146 120.103 120.200 0.081 0.000 2.110 241 E HA -0.134 4.218 4.350 0.002 0.000 0.193 241 E C 1.714 178.408 176.600 0.158 0.000 0.988 241 E CA 1.450 57.907 56.400 0.095 0.000 0.804 241 E CB -0.161 29.570 29.700 0.051 0.000 0.745 241 E HN 0.295 nan 8.360 nan 0.000 0.458 242 V N 1.085 121.111 119.914 0.187 0.000 2.427 242 V HA -0.222 3.900 4.120 0.002 0.000 0.248 242 V C 2.404 178.715 176.094 0.361 0.000 1.051 242 V CA 1.963 64.447 62.300 0.306 0.000 1.048 242 V CB -0.447 31.616 31.823 0.399 0.000 0.666 242 V HN 0.239 nan 8.190 nan 0.000 0.456 243 K N -0.153 120.421 120.400 0.291 0.000 2.097 243 K HA -0.238 4.084 4.320 0.002 0.000 0.205 243 K C 2.210 178.928 176.600 0.197 0.000 1.050 243 K CA 1.690 58.124 56.287 0.245 0.000 0.938 243 K CB -0.034 32.570 32.500 0.174 0.000 0.718 243 K HN 0.528 nan 8.250 nan 0.000 0.442 244 E N -0.323 119.982 120.200 0.174 0.000 2.077 244 E HA -0.236 4.116 4.350 0.002 0.000 0.193 244 E C 1.779 178.466 176.600 0.146 0.000 0.989 244 E CA 1.268 57.747 56.400 0.131 0.000 0.800 244 E CB -0.224 29.540 29.700 0.107 0.000 0.746 244 E HN 0.346 nan 8.360 nan 0.000 0.452 245 Y N -0.001 120.361 120.300 0.103 0.000 2.145 245 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 245 Y C 2.027 177.973 175.900 0.077 0.000 1.145 245 Y CA 1.729 59.884 58.100 0.091 0.000 1.148 245 Y CB -0.180 38.361 38.460 0.135 0.000 0.981 245 Y HN -0.041 nan 8.280 nan 0.000 0.507 246 V N -0.946 119.164 119.914 0.326 0.000 2.515 246 V HA -0.263 3.858 4.120 0.002 0.000 0.250 246 V C 2.559 178.706 176.094 0.089 0.000 1.058 246 V CA 1.896 64.338 62.300 0.237 0.000 1.064 246 V CB -0.912 31.129 31.823 0.363 0.000 0.675 246 V HN 0.476 nan 8.190 nan 0.000 0.461 247 S N -0.410 115.336 115.700 0.078 0.000 2.368 247 S HA -0.201 4.271 4.470 0.002 0.000 0.225 247 S C 2.024 176.609 174.600 -0.024 0.000 1.030 247 S CA 1.475 59.697 58.200 0.036 0.000 0.999 247 S CB -0.197 63.029 63.200 0.043 0.000 0.844 247 S HN 0.623 nan 8.310 nan 0.000 0.459 248 E N 1.229 121.378 120.200 -0.085 0.000 2.072 248 E HA -0.032 4.320 4.350 0.002 0.000 0.191 248 E C 2.346 178.844 176.600 -0.169 0.000 0.985 248 E CA 0.718 57.038 56.400 -0.133 0.000 0.801 248 E CB -0.373 29.218 29.700 -0.183 0.000 0.750 248 E HN 0.366 nan 8.360 nan 0.000 0.452 249 R N 0.585 120.920 120.500 -0.275 0.000 2.096 249 R HA -0.045 4.296 4.340 0.002 0.000 0.235 249 R C 2.443 178.623 176.300 -0.200 0.000 1.127 249 R CA 0.437 56.354 56.100 -0.305 0.000 0.968 249 R CB -1.093 28.899 30.300 -0.514 0.000 0.861 249 R HN 0.104 nan 8.270 nan 0.000 0.440 250 V N 1.888 121.756 119.914 -0.077 0.000 2.295 250 V HA -0.259 3.862 4.120 0.002 0.000 0.246 250 V C 2.211 178.351 176.094 0.076 0.000 1.049 250 V CA 1.810 64.107 62.300 -0.006 0.000 1.024 250 V CB -0.252 31.599 31.823 0.048 0.000 0.648 250 V HN 0.374 nan 8.190 nan 0.000 0.447 251 K N -0.320 120.105 120.400 0.040 0.000 2.025 251 K HA -0.200 4.121 4.320 0.002 0.000 0.207 251 K C 2.030 178.712 176.600 0.137 0.000 1.049 251 K CA 1.645 57.973 56.287 0.068 0.000 0.933 251 K CB -0.341 32.161 32.500 0.004 0.000 0.714 251 K HN 0.487 nan 8.250 nan 0.000 0.438 252 E N 0.343 120.601 120.200 0.096 0.000 2.187 252 E HA -0.232 4.120 4.350 0.002 0.000 0.199 252 E C 2.012 178.761 176.600 0.248 0.000 1.004 252 E CA 1.367 57.845 56.400 0.130 0.000 0.813 252 E CB -0.130 29.623 29.700 0.088 0.000 0.736 252 E HN 0.360 nan 8.360 nan 0.000 0.468 253 H N -0.849 118.274 119.070 0.088 0.000 2.326 253 H HA -0.104 4.454 4.556 0.002 0.000 0.301 253 H C 2.087 177.489 175.328 0.124 0.000 1.081 253 H CA 1.521 57.631 56.048 0.103 0.000 1.334 253 H CB -0.430 29.406 29.762 0.123 0.000 1.385 253 H HN 0.266 nan 8.280 nan 0.000 0.504 254 H N 1.104 120.277 119.070 0.172 0.000 2.293 254 H HA -0.109 4.448 4.556 0.002 0.000 0.300 254 H C 2.139 177.506 175.328 0.065 0.000 1.082 254 H CA 1.857 57.966 56.048 0.102 0.000 1.308 254 H CB 0.105 29.920 29.762 0.088 0.000 1.375 254 H HN 0.444 nan 8.280 nan 0.000 0.495 255 Q N 0.529 120.523 119.800 0.322 0.000 2.224 255 Q HA -0.091 4.250 4.340 0.002 0.000 0.203 255 Q C 1.984 178.024 176.000 0.067 0.000 0.970 255 Q CA 1.725 57.642 55.803 0.191 0.000 0.865 255 Q CB -0.538 28.310 28.738 0.182 0.000 0.922 255 Q HN 0.342 nan 8.270 nan 0.000 0.445 256 S N 0.374 116.110 115.700 0.060 0.000 2.605 256 S HA 0.148 4.619 4.470 0.002 0.000 0.217 256 S C 0.571 175.158 174.600 -0.022 0.000 0.958 256 S CA -0.592 57.617 58.200 0.015 0.000 0.919 256 S CB -0.301 62.908 63.200 0.014 0.000 0.780 256 S HN 0.387 nan 8.310 nan 0.000 0.507 257 L N 2.802 124.005 121.223 -0.032 0.000 2.461 257 L HA 0.472 4.814 4.340 0.002 0.000 0.272 257 L C -0.450 176.384 176.870 -0.060 0.000 1.197 257 L CA 0.407 55.212 54.840 -0.058 0.000 0.836 257 L CB 0.777 42.788 42.059 -0.080 0.000 1.105 257 L HN 0.110 nan 8.230 nan 0.000 0.477 258 D N 5.910 126.279 120.400 -0.053 0.000 2.492 258 D HA 0.379 5.020 4.640 0.002 0.000 0.248 258 D C -2.186 174.092 176.300 -0.036 0.000 1.101 258 D CA -2.048 51.927 54.000 -0.043 0.000 0.840 258 D CB 2.188 42.968 40.800 -0.034 0.000 1.209 258 D HN 0.394 nan 8.370 nan 0.000 0.524 259 P HA -0.099 nan 4.420 nan 0.000 0.216 259 P C 0.812 178.099 177.300 -0.021 0.000 1.153 259 P CA 0.754 63.835 63.100 -0.031 0.000 0.844 259 P CB 0.522 32.198 31.700 -0.040 0.000 0.787 260 N N -0.171 118.515 118.700 -0.022 0.000 2.223 260 N HA -0.093 4.649 4.740 0.002 0.000 0.185 260 N C 1.004 176.507 175.510 -0.013 0.000 1.016 260 N CA 1.061 54.100 53.050 -0.018 0.000 0.863 260 N CB -0.674 37.802 38.487 -0.018 0.000 0.983 260 N HN 0.275 nan 8.380 nan 0.000 0.429 261 C N 3.028 122.321 119.300 -0.011 0.000 3.335 261 C HA 0.414 4.875 4.460 0.002 0.000 0.217 261 C C -2.691 172.300 174.990 0.001 0.000 1.330 261 C CA -1.911 57.104 59.018 -0.004 0.000 1.470 261 C CB -0.241 27.495 27.740 -0.006 0.000 1.806 261 C HN 0.090 nan 8.230 nan 0.000 0.468 262 P HA 0.299 nan 4.420 nan 0.000 0.276 262 P C 0.144 177.486 177.300 0.071 0.000 1.230 262 P CA 0.109 63.230 63.100 0.033 0.000 0.776 262 P CB 0.898 32.632 31.700 0.057 0.000 0.888 263 R N 1.351 121.878 120.500 0.044 0.000 2.276 263 R HA 0.138 4.479 4.340 0.002 0.000 0.196 263 R C 0.225 176.579 176.300 0.090 0.000 0.961 263 R CA 0.521 56.651 56.100 0.051 0.000 1.024 263 R CB -0.171 30.112 30.300 -0.027 0.000 0.940 263 R HN 0.622 nan 8.270 nan 0.000 0.480 264 D N -2.445 118.050 120.400 0.158 0.000 2.738 264 D HA -0.059 4.582 4.640 0.002 0.000 0.308 264 D C 0.167 176.612 176.300 0.242 0.000 1.311 264 D CA -0.800 53.216 54.000 0.028 0.000 0.799 264 D CB 0.148 40.940 40.800 -0.013 0.000 1.332 264 D HN -0.111 nan 8.370 nan 0.000 0.441 265 L N -0.267 121.023 121.223 0.112 0.000 2.083 265 L HA -0.115 4.227 4.340 0.002 0.000 0.209 265 L C 1.497 178.444 176.870 0.128 0.000 1.083 265 L CA 2.083 57.070 54.840 0.245 0.000 0.752 265 L CB -0.533 41.594 42.059 0.114 0.000 0.899 265 L HN 0.618 nan 8.230 nan 0.000 0.433 266 T N -0.574 114.017 114.554 0.061 0.000 2.759 266 T HA -0.210 4.141 4.350 0.002 0.000 0.269 266 T C 1.393 176.218 174.700 0.208 0.000 1.042 266 T CA 1.564 63.725 62.100 0.103 0.000 1.140 266 T CB -0.360 68.564 68.868 0.094 0.000 0.864 266 T HN 0.399 nan 8.240 nan 0.000 0.455 267 D N 0.425 120.960 120.400 0.224 0.000 2.104 267 D HA -0.076 4.565 4.640 0.002 0.000 0.194 267 D C 2.230 178.622 176.300 0.153 0.000 0.994 267 D CA 0.670 54.773 54.000 0.171 0.000 0.830 267 D CB -0.506 40.361 40.800 0.112 0.000 0.959 267 D HN 0.352 nan 8.370 nan 0.000 0.452 268 C N 0.149 119.549 119.300 0.167 0.000 2.411 268 C HA -0.060 4.401 4.460 0.002 0.000 0.279 268 C C 2.817 177.954 174.990 0.246 0.000 1.288 268 C CA 0.141 59.266 59.018 0.177 0.000 1.764 268 C CB -1.050 26.767 27.740 0.129 0.000 1.974 268 C HN 0.401 nan 8.230 nan 0.000 0.498 269 L N -0.161 121.210 121.223 0.247 0.000 2.056 269 L HA -0.128 4.214 4.340 0.002 0.000 0.207 269 L C 2.532 179.520 176.870 0.197 0.000 1.078 269 L CA 0.988 56.000 54.840 0.287 0.000 0.749 269 L CB -0.623 41.598 42.059 0.270 0.000 0.901 269 L HN 0.280 nan 8.230 nan 0.000 0.433 270 L N -0.647 120.676 121.223 0.168 0.000 2.046 270 L HA -0.154 4.188 4.340 0.002 0.000 0.208 270 L C 2.589 179.490 176.870 0.053 0.000 1.077 270 L CA 1.414 56.336 54.840 0.137 0.000 0.747 270 L CB -1.325 40.820 42.059 0.143 0.000 0.896 270 L HN 0.081 nan 8.230 nan 0.000 0.432 271 V N -0.286 119.648 119.914 0.033 0.000 2.295 271 V HA -0.251 3.871 4.120 0.002 0.000 0.246 271 V C 2.583 178.617 176.094 -0.100 0.000 1.049 271 V CA 1.590 63.877 62.300 -0.022 0.000 1.024 271 V CB -0.454 31.369 31.823 -0.000 0.000 0.648 271 V HN 0.325 nan 8.190 nan 0.000 0.447 272 E N -0.422 119.670 120.200 -0.180 0.000 2.204 272 E HA -0.222 4.130 4.350 0.002 0.000 0.195 272 E C 2.078 178.354 176.600 -0.539 0.000 0.990 272 E CA 1.305 57.425 56.400 -0.467 0.000 0.821 272 E CB -0.299 28.938 29.700 -0.771 0.000 0.750 272 E HN 0.539 nan 8.360 nan 0.000 0.477 273 M N -0.091 119.319 119.600 -0.317 0.000 2.175 273 M HA -0.144 4.338 4.480 0.002 0.000 0.264 273 M C 1.472 177.740 176.300 -0.053 0.000 1.063 273 M CA 1.331 56.563 55.300 -0.113 0.000 1.119 273 M CB 0.122 32.764 32.600 0.070 0.000 1.377 273 M HN 0.009 nan 8.290 nan 0.000 0.415 274 E N 0.623 120.792 120.200 -0.052 0.000 2.072 274 E HA -0.182 4.170 4.350 0.002 0.000 0.191 274 E C 1.765 178.334 176.600 -0.052 0.000 0.985 274 E CA 1.128 57.508 56.400 -0.033 0.000 0.801 274 E CB -0.350 29.323 29.700 -0.046 0.000 0.750 274 E HN 0.580 nan 8.360 nan 0.000 0.452 275 K N 0.661 121.002 120.400 -0.099 0.000 2.442 275 K HA -0.080 4.241 4.320 0.002 0.000 0.198 275 K C 0.837 177.390 176.600 -0.078 0.000 1.044 275 K CA 0.676 56.903 56.287 -0.100 0.000 0.948 275 K CB 0.181 32.597 32.500 -0.140 0.000 0.762 275 K HN 0.040 nan 8.250 nan 0.000 0.472 276 E N 0.294 120.453 120.200 -0.068 0.000 2.789 276 E HA 0.085 4.436 4.350 0.002 0.000 0.208 276 E C 0.505 177.123 176.600 0.030 0.000 0.988 276 E CA -0.043 56.341 56.400 -0.027 0.000 1.092 276 E CB 0.717 30.385 29.700 -0.054 0.000 1.066 276 E HN 0.162 nan 8.360 nan 0.000 0.465 277 K N 0.050 120.481 120.400 0.052 0.000 2.020 277 K HA -0.183 4.138 4.320 0.002 0.000 0.212 277 K C 1.597 178.271 176.600 0.122 0.000 1.050 277 K CA 1.390 57.733 56.287 0.094 0.000 0.929 277 K CB -0.110 32.465 32.500 0.124 0.000 0.714 277 K HN 0.137 nan 8.250 nan 0.000 0.443 278 H N 0.300 119.367 119.070 -0.005 0.000 2.495 278 H HA 0.116 4.673 4.556 0.002 0.000 0.287 278 H C 0.331 175.658 175.328 -0.001 0.000 1.033 278 H CA 0.344 56.390 56.048 -0.003 0.000 1.307 278 H CB 0.058 29.815 29.762 -0.008 0.000 1.401 278 H HN -0.021 nan 8.280 nan 0.000 0.555 279 S N -0.410 115.349 115.700 0.097 0.000 2.568 279 S HA 0.173 4.645 4.470 0.002 0.000 0.282 279 S C 1.454 176.072 174.600 0.029 0.000 1.338 279 S CA 0.091 58.322 58.200 0.052 0.000 1.045 279 S CB 1.143 64.367 63.200 0.039 0.000 0.873 279 S HN 0.532 nan 8.310 nan 0.000 0.516 280 A N 2.078 124.911 122.820 0.021 0.000 1.935 280 A HA 0.037 4.358 4.320 0.002 0.000 0.214 280 A C 0.800 178.396 177.584 0.020 0.000 1.178 280 A CA 0.530 52.574 52.037 0.012 0.000 0.640 280 A CB -0.048 18.957 19.000 0.009 0.000 0.825 280 A HN 0.803 nan 8.150 nan 0.000 0.447 281 E N 0.980 121.196 120.200 0.027 0.000 2.102 281 E HA 0.433 4.784 4.350 0.002 0.000 0.263 281 E C -1.141 175.487 176.600 0.046 0.000 0.894 281 E CA -0.567 55.853 56.400 0.033 0.000 0.746 281 E CB 0.890 30.608 29.700 0.030 0.000 1.129 281 E HN 0.349 nan 8.360 nan 0.000 0.416 282 R N 2.140 122.674 120.500 0.057 0.000 2.486 282 R HA 0.326 4.667 4.340 0.002 0.000 0.286 282 R C 0.718 177.081 176.300 0.106 0.000 0.999 282 R CA -0.606 55.545 56.100 0.085 0.000 0.993 282 R CB 1.344 31.695 30.300 0.085 0.000 1.084 282 R HN 0.405 nan 8.270 nan 0.000 0.487 283 L N 1.804 123.134 121.223 0.179 0.000 2.221 283 L HA 0.137 4.478 4.340 0.002 0.000 0.202 283 L C -0.106 176.832 176.870 0.113 0.000 1.074 283 L CA 1.074 56.010 54.840 0.159 0.000 0.795 283 L CB 0.274 42.499 42.059 0.276 0.000 0.960 283 L HN 0.501 nan 8.230 nan 0.000 0.458 284 Y N 0.339 120.650 120.300 0.018 0.000 2.535 284 Y HA 0.298 4.849 4.550 0.001 0.000 0.349 284 Y C 0.788 176.712 175.900 0.040 0.000 0.992 284 Y CA -0.650 57.470 58.100 0.033 0.000 1.248 284 Y CB 0.578 39.056 38.460 0.031 0.000 1.124 284 Y HN -0.031 nan 8.280 nan 0.000 0.520 285 T N 2.066 116.693 114.554 0.122 0.000 2.874 285 T HA 0.106 4.457 4.350 0.002 0.000 0.281 285 T C 1.417 176.177 174.700 0.100 0.000 0.994 285 T CA -0.780 61.378 62.100 0.097 0.000 1.015 285 T CB 0.807 69.711 68.868 0.059 0.000 1.028 285 T HN 0.669 nan 8.240 nan 0.000 0.523 286 M N 1.407 121.055 119.600 0.079 0.000 2.117 286 M HA -0.039 4.443 4.480 0.002 0.000 0.262 286 M C 1.890 178.222 176.300 0.054 0.000 1.065 286 M CA 1.671 57.010 55.300 0.065 0.000 1.114 286 M CB -1.299 31.316 32.600 0.024 0.000 1.361 286 M HN 0.813 nan 8.290 nan 0.000 0.408 287 D N -0.145 120.281 120.400 0.043 0.000 2.144 287 D HA -0.094 4.548 4.640 0.002 0.000 0.199 287 D C 1.920 178.238 176.300 0.030 0.000 0.984 287 D CA 1.679 55.700 54.000 0.034 0.000 0.834 287 D CB -0.302 40.518 40.800 0.033 0.000 0.955 287 D HN 0.349 nan 8.370 nan 0.000 0.465 288 G N 0.485 109.304 108.800 0.033 0.000 2.418 288 G HA2 -0.216 3.746 3.960 0.002 0.000 0.217 288 G HA3 -0.216 3.746 3.960 0.002 0.000 0.217 288 G C 1.918 176.832 174.900 0.023 0.000 1.158 288 G CA 0.745 45.854 45.100 0.015 0.000 0.771 288 G HN 0.387 nan 8.290 nan 0.000 0.545 289 I N 1.715 122.318 120.570 0.055 0.000 2.361 289 I HA -0.181 3.990 4.170 0.002 0.000 0.251 289 I C 3.182 179.342 176.117 0.072 0.000 1.133 289 I CA 1.698 63.046 61.300 0.081 0.000 1.413 289 I CB -0.307 37.774 38.000 0.135 0.000 1.073 289 I HN 0.318 nan 8.210 nan 0.000 0.424 290 T N -1.892 112.701 114.554 0.064 0.000 2.746 290 T HA -0.124 4.228 4.350 0.002 0.000 0.267 290 T C 1.885 176.621 174.700 0.060 0.000 1.039 290 T CA 1.159 63.304 62.100 0.076 0.000 1.142 290 T CB -0.918 67.990 68.868 0.066 0.000 0.866 290 T HN 0.135 nan 8.240 nan 0.000 0.444 291 V N 1.951 121.859 119.914 -0.009 0.000 2.343 291 V HA -0.181 3.940 4.120 0.002 0.000 0.247 291 V C 3.056 179.182 176.094 0.054 0.000 1.051 291 V CA 2.351 64.594 62.300 -0.095 0.000 1.036 291 V CB -1.174 30.567 31.823 -0.137 0.000 0.654 291 V HN 0.597 nan 8.190 nan 0.000 0.451 292 T N 0.109 114.697 114.554 0.056 0.000 2.708 292 T HA -0.169 4.182 4.350 0.002 0.000 0.266 292 T C 1.892 176.626 174.700 0.057 0.000 1.037 292 T CA 1.784 63.921 62.100 0.060 0.000 1.146 292 T CB -0.248 68.643 68.868 0.039 0.000 0.865 292 T HN 0.341 nan 8.240 nan 0.000 0.435 293 V N 1.789 121.739 119.914 0.060 0.000 2.427 293 V HA -0.120 4.001 4.120 0.002 0.000 0.248 293 V C 2.893 179.073 176.094 0.144 0.000 1.051 293 V CA 1.478 63.804 62.300 0.043 0.000 1.048 293 V CB -1.347 30.489 31.823 0.021 0.000 0.666 293 V HN 0.510 nan 8.190 nan 0.000 0.456 294 A N 0.206 123.164 122.820 0.230 0.000 1.902 294 A HA -0.240 4.081 4.320 0.002 0.000 0.217 294 A C 1.991 179.706 177.584 0.219 0.000 1.181 294 A CA 2.037 54.312 52.037 0.397 0.000 0.623 294 A CB -0.623 18.676 19.000 0.499 0.000 0.818 294 A HN 0.514 nan 8.150 nan 0.000 0.443 295 D N 0.182 120.646 120.400 0.105 0.000 2.097 295 D HA -0.122 4.519 4.640 0.002 0.000 0.195 295 D C 1.937 177.961 176.300 -0.460 0.000 0.989 295 D CA 1.214 55.036 54.000 -0.296 0.000 0.827 295 D CB -0.411 40.340 40.800 -0.081 0.000 0.966 295 D HN 0.453 nan 8.370 nan 0.000 0.456 296 L N -0.264 120.858 121.223 -0.168 0.000 2.083 296 L HA -0.150 4.191 4.340 0.002 0.000 0.209 296 L C 2.330 179.163 176.870 -0.061 0.000 1.083 296 L CA 0.569 55.333 54.840 -0.127 0.000 0.752 296 L CB -0.370 41.660 42.059 -0.048 0.000 0.899 296 L HN -0.022 nan 8.230 nan 0.000 0.433 297 F N 1.448 121.307 119.950 -0.152 0.000 2.075 297 F HA -0.255 4.274 4.527 0.002 0.000 0.297 297 F C 2.446 178.105 175.800 -0.235 0.000 1.113 297 F CA 1.424 59.402 58.000 -0.036 0.000 1.218 297 F CB -0.783 38.344 39.000 0.212 0.000 0.984 297 F HN 0.138 nan 8.300 nan 0.000 0.472 298 F N 0.541 120.218 119.950 -0.455 0.000 2.186 298 F HA 0.107 4.635 4.527 0.002 0.000 0.299 298 F C 2.125 177.554 175.800 -0.619 0.000 1.090 298 F CA 0.966 58.316 58.000 -1.084 0.000 1.307 298 F CB -1.724 36.675 39.000 -1.002 0.000 1.019 298 F HN -0.039 nan 8.300 nan 0.000 0.489 299 A N 1.471 123.912 122.820 -0.632 0.000 1.858 299 A HA 0.046 4.367 4.320 0.002 0.000 0.216 299 A C 2.549 180.026 177.584 -0.178 0.000 1.190 299 A CA 1.846 53.705 52.037 -0.298 0.000 0.617 299 A CB -1.764 17.023 19.000 -0.354 0.000 0.827 299 A HN 0.543 nan 8.150 nan 0.000 0.443 300 G N -1.216 107.487 108.800 -0.162 0.000 2.418 300 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 300 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 300 G C 1.570 176.458 174.900 -0.021 0.000 1.158 300 G CA 1.739 46.812 45.100 -0.044 0.000 0.771 300 G HN 0.458 nan 8.290 nan 0.000 0.545 301 T N 0.584 115.089 114.554 -0.082 0.000 2.668 301 T HA -0.047 4.305 4.350 0.002 0.000 0.262 301 T C 2.217 176.896 174.700 -0.034 0.000 1.045 301 T CA 1.486 63.560 62.100 -0.043 0.000 1.152 301 T CB -0.168 68.635 68.868 -0.107 0.000 0.864 301 T HN 0.277 nan 8.240 nan 0.000 0.419 302 E N 1.043 121.182 120.200 -0.102 0.000 2.072 302 E HA -0.103 4.248 4.350 0.002 0.000 0.191 302 E C 2.429 179.021 176.600 -0.012 0.000 0.985 302 E CA 1.716 58.081 56.400 -0.059 0.000 0.801 302 E CB -0.609 28.995 29.700 -0.160 0.000 0.750 302 E HN 0.653 nan 8.360 nan 0.000 0.452 303 T N -2.000 112.528 114.554 -0.042 0.000 2.737 303 T HA -0.116 4.236 4.350 0.002 0.000 0.265 303 T C 1.987 176.749 174.700 0.102 0.000 1.038 303 T CA 1.760 63.883 62.100 0.038 0.000 1.144 303 T CB -0.947 67.933 68.868 0.019 0.000 0.866 303 T HN 0.077 nan 8.240 nan 0.000 0.434 304 T N 2.102 116.711 114.554 0.092 0.000 2.821 304 T HA -0.103 4.249 4.350 0.002 0.000 0.267 304 T C 2.359 177.129 174.700 0.117 0.000 1.046 304 T CA 1.430 63.601 62.100 0.118 0.000 1.139 304 T CB -0.579 68.358 68.868 0.115 0.000 0.871 304 T HN 0.543 nan 8.240 nan 0.000 0.454 305 S N 1.036 116.791 115.700 0.091 0.000 2.368 305 S HA -0.161 4.310 4.470 0.002 0.000 0.225 305 S C 2.169 176.826 174.600 0.096 0.000 1.030 305 S CA 1.877 60.122 58.200 0.074 0.000 0.999 305 S CB -0.882 62.334 63.200 0.026 0.000 0.844 305 S HN 0.523 nan 8.310 nan 0.000 0.459 306 T N 1.306 115.941 114.554 0.135 0.000 2.777 306 T HA -0.059 4.292 4.350 0.002 0.000 0.266 306 T C 1.943 176.779 174.700 0.227 0.000 1.040 306 T CA 1.851 64.059 62.100 0.180 0.000 1.141 306 T CB -0.983 68.057 68.868 0.287 0.000 0.868 306 T HN 0.503 nan 8.240 nan 0.000 0.444 307 T N 2.273 116.955 114.554 0.213 0.000 2.746 307 T HA 0.052 4.404 4.350 0.002 0.000 0.267 307 T C 1.964 176.797 174.700 0.221 0.000 1.039 307 T CA 0.837 63.067 62.100 0.216 0.000 1.142 307 T CB -0.420 68.543 68.868 0.158 0.000 0.866 307 T HN 0.229 nan 8.240 nan 0.000 0.444 308 L N 0.376 121.710 121.223 0.184 0.000 2.056 308 L HA -0.046 4.296 4.340 0.002 0.000 0.207 308 L C 2.836 179.820 176.870 0.189 0.000 1.078 308 L CA 1.298 56.242 54.840 0.173 0.000 0.749 308 L CB -0.391 41.757 42.059 0.148 0.000 0.901 308 L HN 0.160 nan 8.230 nan 0.000 0.433 309 R N -0.857 119.751 120.500 0.181 0.000 2.081 309 R HA -0.227 4.115 4.340 0.002 0.000 0.235 309 R C 2.358 178.831 176.300 0.288 0.000 1.131 309 R CA 1.579 57.798 56.100 0.198 0.000 0.960 309 R CB -0.451 29.907 30.300 0.096 0.000 0.856 309 R HN 0.307 nan 8.270 nan 0.000 0.436 310 Y N -0.129 120.257 120.300 0.143 0.000 2.181 310 Y HA -0.138 4.414 4.550 0.002 0.000 0.288 310 Y C 2.311 178.246 175.900 0.058 0.000 1.146 310 Y CA 0.975 59.133 58.100 0.096 0.000 1.164 310 Y CB -0.181 38.344 38.460 0.108 0.000 0.982 310 Y HN 0.331 nan 8.280 nan 0.000 0.515 311 G N -0.272 108.688 108.800 0.266 0.000 2.422 311 G HA2 -0.263 3.699 3.960 0.002 0.000 0.218 311 G HA3 -0.263 3.699 3.960 0.002 0.000 0.218 311 G C 1.389 176.344 174.900 0.093 0.000 1.146 311 G CA 0.889 46.081 45.100 0.154 0.000 0.769 311 G HN 0.229 nan 8.290 nan 0.000 0.547 312 L N -0.011 121.288 121.223 0.127 0.000 2.046 312 L HA 0.050 4.391 4.340 0.002 0.000 0.208 312 L C 2.650 179.516 176.870 -0.007 0.000 1.077 312 L CA 1.107 56.007 54.840 0.101 0.000 0.747 312 L CB -0.865 41.306 42.059 0.186 0.000 0.896 312 L HN 0.261 nan 8.230 nan 0.000 0.432 313 L N -0.858 120.284 121.223 -0.134 0.000 2.083 313 L HA -0.172 4.170 4.340 0.002 0.000 0.209 313 L C 2.312 179.051 176.870 -0.218 0.000 1.083 313 L CA 1.633 56.213 54.840 -0.433 0.000 0.752 313 L CB -0.395 41.214 42.059 -0.750 0.000 0.899 313 L HN 0.191 nan 8.230 nan 0.000 0.433 314 I N -1.021 119.478 120.570 -0.119 0.000 2.179 314 I HA -0.327 3.845 4.170 0.002 0.000 0.242 314 I C 2.391 178.409 176.117 -0.165 0.000 1.088 314 I CA 1.465 62.648 61.300 -0.196 0.000 1.357 314 I CB -0.388 37.393 38.000 -0.366 0.000 1.051 314 I HN 0.268 nan 8.210 nan 0.000 0.409 315 L N -0.102 121.061 121.223 -0.100 0.000 2.131 315 L HA -0.224 4.118 4.340 0.002 0.000 0.210 315 L C 2.678 179.549 176.870 0.002 0.000 1.092 315 L CA 1.253 56.084 54.840 -0.015 0.000 0.759 315 L CB -0.364 41.712 42.059 0.028 0.000 0.903 315 L HN 0.289 nan 8.230 nan 0.000 0.435 316 M N -0.730 118.845 119.600 -0.042 0.000 2.213 316 M HA -0.232 4.250 4.480 0.002 0.000 0.263 316 M C 2.321 178.558 176.300 -0.105 0.000 1.062 316 M CA 1.586 56.856 55.300 -0.050 0.000 1.105 316 M CB -0.404 32.153 32.600 -0.073 0.000 1.385 316 M HN 0.164 nan 8.290 nan 0.000 0.417 317 K N 0.293 120.580 120.400 -0.190 0.000 2.057 317 K HA -0.116 4.206 4.320 0.002 0.000 0.206 317 K C -0.308 175.984 176.600 -0.513 0.000 1.050 317 K CA 1.066 57.128 56.287 -0.375 0.000 0.935 317 K CB 0.180 32.371 32.500 -0.515 0.000 0.715 317 K HN 0.207 nan 8.250 nan 0.000 0.439 318 Y N 0.605 120.862 120.300 -0.072 0.000 2.700 318 Y HA 0.233 4.785 4.550 0.002 0.000 0.333 318 Y C -2.028 173.884 175.900 0.020 0.000 1.036 318 Y CA -2.621 55.469 58.100 -0.016 0.000 1.287 318 Y CB 1.323 39.781 38.460 -0.004 0.000 1.132 318 Y HN 0.163 nan 8.280 nan 0.000 0.510 319 P HA -0.140 nan 4.420 nan 0.000 0.217 319 P C 1.094 178.479 177.300 0.141 0.000 1.151 319 P CA 1.374 64.536 63.100 0.104 0.000 0.828 319 P CB 0.497 32.235 31.700 0.063 0.000 0.788 320 E N -0.098 120.191 120.200 0.147 0.000 2.153 320 E HA -0.120 4.231 4.350 0.002 0.000 0.194 320 E C 2.081 178.789 176.600 0.180 0.000 0.988 320 E CA 1.004 57.489 56.400 0.142 0.000 0.811 320 E CB -0.753 29.024 29.700 0.128 0.000 0.746 320 E HN 0.346 nan 8.360 nan 0.000 0.466 321 I N 1.224 121.930 120.570 0.228 0.000 2.286 321 I HA -0.228 3.943 4.170 0.002 0.000 0.248 321 I C 2.657 178.933 176.117 0.265 0.000 1.115 321 I CA 1.159 62.634 61.300 0.292 0.000 1.392 321 I CB -0.467 37.694 38.000 0.268 0.000 1.065 321 I HN 0.142 nan 8.210 nan 0.000 0.418 322 E N 1.235 121.550 120.200 0.191 0.000 2.051 322 E HA -0.238 4.114 4.350 0.002 0.000 0.192 322 E C 2.114 178.825 176.600 0.185 0.000 0.991 322 E CA 1.107 57.587 56.400 0.133 0.000 0.799 322 E CB 0.132 29.930 29.700 0.162 0.000 0.748 322 E HN 0.333 nan 8.360 nan 0.000 0.449 323 E N 0.620 120.970 120.200 0.250 0.000 2.110 323 E HA -0.185 4.166 4.350 0.002 0.000 0.193 323 E C 2.000 178.702 176.600 0.171 0.000 0.988 323 E CA 0.970 57.522 56.400 0.252 0.000 0.804 323 E CB -0.008 29.785 29.700 0.155 0.000 0.745 323 E HN 0.233 nan 8.360 nan 0.000 0.458 324 K N 0.301 120.782 120.400 0.135 0.000 2.147 324 K HA -0.084 4.237 4.320 0.002 0.000 0.205 324 K C 2.304 178.977 176.600 0.121 0.000 1.049 324 K CA 0.735 57.040 56.287 0.029 0.000 0.936 324 K CB -0.063 32.323 32.500 -0.190 0.000 0.722 324 K HN 0.095 nan 8.250 nan 0.000 0.446 325 L N 0.026 121.373 121.223 0.206 0.000 2.027 325 L HA -0.187 4.155 4.340 0.002 0.000 0.206 325 L C 2.424 179.327 176.870 0.054 0.000 1.074 325 L CA 1.128 56.048 54.840 0.134 0.000 0.745 325 L CB -0.610 41.462 42.059 0.020 0.000 0.898 325 L HN 0.340 nan 8.230 nan 0.000 0.433 326 H N -0.385 118.736 119.070 0.085 0.000 2.421 326 H HA -0.178 4.380 4.556 0.002 0.000 0.298 326 H C 2.176 177.522 175.328 0.031 0.000 1.087 326 H CA 1.379 57.455 56.048 0.047 0.000 1.330 326 H CB 0.055 29.843 29.762 0.043 0.000 1.388 326 H HN 0.371 nan 8.280 nan 0.000 0.526 327 E N 1.473 121.770 120.200 0.163 0.000 2.051 327 E HA -0.164 4.187 4.350 0.002 0.000 0.192 327 E C 1.819 178.455 176.600 0.060 0.000 0.991 327 E CA 0.893 57.344 56.400 0.084 0.000 0.799 327 E CB 0.113 29.841 29.700 0.046 0.000 0.748 327 E HN 0.560 nan 8.360 nan 0.000 0.449 328 E N 0.213 120.452 120.200 0.065 0.000 2.072 328 E HA -0.132 4.219 4.350 0.002 0.000 0.191 328 E C 2.386 179.019 176.600 0.055 0.000 0.985 328 E CA 0.919 57.356 56.400 0.063 0.000 0.801 328 E CB -0.078 29.680 29.700 0.097 0.000 0.750 328 E HN 0.362 nan 8.360 nan 0.000 0.452 329 I N 1.467 122.068 120.570 0.051 0.000 2.179 329 I HA -0.267 3.904 4.170 0.002 0.000 0.242 329 I C 1.913 178.042 176.117 0.021 0.000 1.088 329 I CA 1.033 62.350 61.300 0.027 0.000 1.357 329 I CB -0.236 37.770 38.000 0.010 0.000 1.051 329 I HN 0.003 nan 8.210 nan 0.000 0.409 330 D N 0.489 120.907 120.400 0.030 0.000 2.097 330 D HA -0.213 4.428 4.640 0.002 0.000 0.195 330 D C 2.149 178.458 176.300 0.014 0.000 0.989 330 D CA 1.270 55.277 54.000 0.013 0.000 0.827 330 D CB -0.298 40.513 40.800 0.019 0.000 0.966 330 D HN 0.281 nan 8.370 nan 0.000 0.456 331 R N 0.772 121.286 120.500 0.023 0.000 2.070 331 R HA -0.106 4.235 4.340 0.002 0.000 0.233 331 R C 2.040 178.354 176.300 0.023 0.000 1.137 331 R CA 1.555 57.667 56.100 0.020 0.000 0.945 331 R CB -0.395 29.918 30.300 0.022 0.000 0.845 331 R HN 0.057 nan 8.270 nan 0.000 0.430 332 V N 0.567 120.500 119.914 0.032 0.000 2.358 332 V HA -0.152 3.969 4.120 0.002 0.000 0.246 332 V C 2.248 178.362 176.094 0.033 0.000 1.047 332 V CA 1.798 64.121 62.300 0.038 0.000 1.035 332 V CB -0.332 31.524 31.823 0.055 0.000 0.658 332 V HN 0.381 nan 8.190 nan 0.000 0.452 333 I N -1.214 119.371 120.570 0.026 0.000 4.032 333 I HA 0.492 4.664 4.170 0.002 0.000 0.313 333 I C 1.253 177.373 176.117 0.005 0.000 1.272 333 I CA 0.748 62.060 61.300 0.020 0.000 1.307 333 I CB 0.355 38.364 38.000 0.015 0.000 1.155 333 I HN 0.483 nan 8.210 nan 0.000 0.431 334 G N 1.799 110.596 108.800 -0.004 0.000 2.760 334 G HA2 -0.181 3.781 3.960 0.002 0.000 0.246 334 G HA3 -0.181 3.781 3.960 0.002 0.000 0.246 334 G C -2.361 172.512 174.900 -0.045 0.000 1.359 334 G CA -0.559 44.532 45.100 -0.016 0.000 0.861 334 G HN -0.043 nan 8.290 nan 0.000 0.541 335 P HA 0.018 nan 4.420 nan 0.000 0.217 335 P C 1.955 179.196 177.300 -0.099 0.000 1.151 335 P CA 2.790 65.832 63.100 -0.095 0.000 0.828 335 P CB 0.053 31.716 31.700 -0.062 0.000 0.788 336 S N -3.228 112.454 115.700 -0.030 0.000 2.554 336 S HA 0.144 4.615 4.470 0.002 0.000 0.227 336 S C 1.080 175.711 174.600 0.051 0.000 1.050 336 S CA -0.396 57.818 58.200 0.023 0.000 0.927 336 S CB -0.182 63.037 63.200 0.031 0.000 0.859 336 S HN -0.141 nan 8.310 nan 0.000 0.494 337 R N 1.249 121.768 120.500 0.031 0.000 2.734 337 R HA 0.307 4.648 4.340 0.002 0.000 0.266 337 R C -0.159 176.181 176.300 0.067 0.000 1.044 337 R CA -0.122 56.004 56.100 0.044 0.000 1.128 337 R CB 0.222 30.543 30.300 0.035 0.000 1.010 337 R HN 0.469 nan 8.270 nan 0.000 0.461 338 I N 3.969 124.586 120.570 0.077 0.000 2.764 338 I HA 0.220 4.392 4.170 0.002 0.000 0.294 338 I C -1.886 174.280 176.117 0.081 0.000 1.045 338 I CA -2.356 59.002 61.300 0.097 0.000 1.340 338 I CB 1.529 39.585 38.000 0.093 0.000 1.436 338 I HN 0.484 nan 8.210 nan 0.000 0.567 339 P HA 0.280 nan 4.420 nan 0.000 0.274 339 P C -1.627 175.745 177.300 0.121 0.000 1.231 339 P CA -0.189 62.956 63.100 0.076 0.000 0.790 339 P CB 1.106 32.812 31.700 0.009 0.000 0.951 340 A N 1.991 124.906 122.820 0.159 0.000 2.515 340 A HA 0.427 4.748 4.320 0.002 0.000 0.298 340 A C 1.258 178.973 177.584 0.217 0.000 1.059 340 A CA -0.740 51.397 52.037 0.167 0.000 0.698 340 A CB 0.466 19.531 19.000 0.108 0.000 1.289 340 A HN 0.544 nan 8.150 nan 0.000 0.404 341 I N 0.128 120.801 120.570 0.171 0.000 2.229 341 I HA -0.306 3.865 4.170 0.002 0.000 0.250 341 I C 1.602 177.726 176.117 0.012 0.000 1.096 341 I CA 1.776 63.111 61.300 0.060 0.000 1.358 341 I CB -0.650 37.344 38.000 -0.009 0.000 1.047 341 I HN 0.745 nan 8.210 nan 0.000 0.422 342 K N 0.952 121.378 120.400 0.043 0.000 2.642 342 K HA -0.160 4.162 4.320 0.002 0.000 0.194 342 K C 0.415 177.043 176.600 0.046 0.000 1.039 342 K CA 0.968 57.272 56.287 0.028 0.000 0.947 342 K CB -0.268 32.255 32.500 0.037 0.000 0.784 342 K HN 0.480 nan 8.250 nan 0.000 0.491 343 D N -0.842 119.614 120.400 0.094 0.000 2.469 343 D HA 0.036 4.678 4.640 0.002 0.000 0.213 343 D C 1.325 177.703 176.300 0.130 0.000 1.135 343 D CA 0.060 54.149 54.000 0.148 0.000 0.834 343 D CB 0.361 41.311 40.800 0.250 0.000 1.009 343 D HN 0.057 nan 8.370 nan 0.000 0.507 344 R N 0.924 121.369 120.500 -0.091 0.000 2.062 344 R HA -0.108 4.233 4.340 0.002 0.000 0.229 344 R C 2.199 178.409 176.300 -0.151 0.000 1.128 344 R CA 1.283 57.209 56.100 -0.290 0.000 0.960 344 R CB 0.181 30.105 30.300 -0.626 0.000 0.855 344 R HN 0.244 nan 8.270 nan 0.000 0.432 345 Q N -0.223 119.506 119.800 -0.118 0.000 2.124 345 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 345 Q C 1.469 177.461 176.000 -0.014 0.000 0.977 345 Q CA 1.606 57.366 55.803 -0.071 0.000 0.850 345 Q CB -0.132 28.575 28.738 -0.053 0.000 0.901 345 Q HN 0.230 nan 8.270 nan 0.000 0.429 346 E N 0.837 121.043 120.200 0.011 0.000 2.106 346 E HA -0.004 4.347 4.350 0.002 0.000 0.192 346 E C 0.232 176.869 176.600 0.062 0.000 0.984 346 E CA 0.968 57.392 56.400 0.039 0.000 0.806 346 E CB 0.131 29.860 29.700 0.048 0.000 0.750 346 E HN 0.443 nan 8.360 nan 0.000 0.458 347 M N 1.765 121.416 119.600 0.086 0.000 2.365 347 M HA 0.194 4.675 4.480 0.002 0.000 0.350 347 M C -1.909 174.459 176.300 0.113 0.000 1.274 347 M CA -1.508 53.868 55.300 0.126 0.000 1.252 347 M CB 0.988 33.706 32.600 0.196 0.000 1.297 347 M HN -0.094 nan 8.290 nan 0.000 0.438 348 P HA -0.192 nan 4.420 nan 0.000 0.216 348 P C 1.194 178.627 177.300 0.222 0.000 1.153 348 P CA 1.514 64.704 63.100 0.150 0.000 0.844 348 P CB 0.052 31.850 31.700 0.163 0.000 0.787 349 Y N 0.487 120.840 120.300 0.088 0.000 2.163 349 Y HA -0.107 4.444 4.550 0.002 0.000 0.288 349 Y C 2.762 178.724 175.900 0.103 0.000 1.136 349 Y CA 1.609 59.763 58.100 0.091 0.000 1.147 349 Y CB -1.060 37.442 38.460 0.071 0.000 0.987 349 Y HN -0.198 nan 8.280 nan 0.000 0.509 350 M N -0.026 119.679 119.600 0.176 0.000 2.159 350 M HA -0.166 4.315 4.480 0.002 0.000 0.263 350 M C 1.756 178.135 176.300 0.132 0.000 1.063 350 M CA 2.076 57.449 55.300 0.122 0.000 1.110 350 M CB -0.532 32.167 32.600 0.164 0.000 1.374 350 M HN 0.159 nan 8.290 nan 0.000 0.411 351 D N -0.142 120.317 120.400 0.097 0.000 2.117 351 D HA -0.086 4.556 4.640 0.002 0.000 0.197 351 D C 1.874 178.121 176.300 -0.090 0.000 0.987 351 D CA 1.678 55.638 54.000 -0.067 0.000 0.829 351 D CB -0.115 40.448 40.800 -0.394 0.000 0.961 351 D HN 0.473 nan 8.370 nan 0.000 0.460 352 A N 0.016 122.845 122.820 0.015 0.000 1.930 352 A HA -0.084 4.237 4.320 0.002 0.000 0.217 352 A C 2.584 180.164 177.584 -0.007 0.000 1.175 352 A CA 1.463 53.544 52.037 0.074 0.000 0.627 352 A CB -0.661 18.419 19.000 0.134 0.000 0.815 352 A HN 0.196 nan 8.150 nan 0.000 0.443 353 V N -0.517 119.352 119.914 -0.076 0.000 2.343 353 V HA -0.210 3.912 4.120 0.002 0.000 0.247 353 V C 2.527 178.677 176.094 0.093 0.000 1.051 353 V CA 1.859 64.138 62.300 -0.035 0.000 1.036 353 V CB -0.790 30.994 31.823 -0.065 0.000 0.654 353 V HN 0.351 nan 8.190 nan 0.000 0.451 354 V N -0.290 119.701 119.914 0.128 0.000 2.343 354 V HA -0.279 3.843 4.120 0.002 0.000 0.247 354 V C 2.406 178.579 176.094 0.131 0.000 1.051 354 V CA 2.255 64.658 62.300 0.171 0.000 1.036 354 V CB -0.791 31.173 31.823 0.234 0.000 0.654 354 V HN 0.602 nan 8.190 nan 0.000 0.451 355 H N -0.269 118.693 119.070 -0.181 0.000 2.321 355 H HA -0.135 4.422 4.556 0.002 0.000 0.300 355 H C 2.245 177.505 175.328 -0.114 0.000 1.087 355 H CA 1.757 57.558 56.048 -0.411 0.000 1.319 355 H CB -0.211 28.697 29.762 -1.423 0.000 1.379 355 H HN 0.423 nan 8.280 nan 0.000 0.501 356 E N 0.803 121.061 120.200 0.098 0.000 2.110 356 E HA -0.110 4.242 4.350 0.002 0.000 0.193 356 E C 2.031 178.759 176.600 0.212 0.000 0.988 356 E CA 0.905 57.403 56.400 0.163 0.000 0.804 356 E CB -0.417 29.142 29.700 -0.236 0.000 0.745 356 E HN 0.500 nan 8.360 nan 0.000 0.458 357 I N 0.523 121.265 120.570 0.286 0.000 2.226 357 I HA -0.319 3.852 4.170 0.002 0.000 0.245 357 I C 2.384 178.652 176.117 0.252 0.000 1.100 357 I CA 1.433 62.957 61.300 0.374 0.000 1.374 357 I CB -0.342 37.831 38.000 0.288 0.000 1.057 357 I HN 0.252 nan 8.210 nan 0.000 0.413 358 Q N 0.141 120.063 119.800 0.204 0.000 2.079 358 Q HA -0.219 4.122 4.340 0.002 0.000 0.200 358 Q C 2.320 178.379 176.000 0.098 0.000 0.974 358 Q CA 1.107 56.980 55.803 0.117 0.000 0.840 358 Q CB -0.348 28.472 28.738 0.136 0.000 0.898 358 Q HN 0.455 nan 8.270 nan 0.000 0.430 359 R N 0.388 121.033 120.500 0.241 0.000 2.066 359 R HA -0.140 4.202 4.340 0.002 0.000 0.232 359 R C 2.107 178.507 176.300 0.166 0.000 1.131 359 R CA 1.165 57.365 56.100 0.167 0.000 0.955 359 R CB -0.251 30.176 30.300 0.212 0.000 0.851 359 R HN 0.251 nan 8.270 nan 0.000 0.432 360 F N 2.256 122.255 119.950 0.080 0.000 2.146 360 F HA -0.137 4.391 4.527 0.002 0.000 0.298 360 F C 2.095 177.958 175.800 0.105 0.000 1.096 360 F CA 1.651 59.734 58.000 0.139 0.000 1.275 360 F CB -0.232 38.903 39.000 0.224 0.000 1.008 360 F HN 0.080 nan 8.300 nan 0.000 0.480 361 I N -1.017 119.510 120.570 -0.071 0.000 2.394 361 I HA -0.068 4.103 4.170 0.002 0.000 0.251 361 I C 1.043 177.011 176.117 -0.248 0.000 1.136 361 I CA 1.119 62.219 61.300 -0.334 0.000 1.425 361 I CB -1.786 35.922 38.000 -0.487 0.000 1.079 361 I HN 0.308 nan 8.210 nan 0.000 0.425 362 T N -0.178 114.273 114.554 -0.171 0.000 3.580 362 T HA -0.219 4.133 4.350 0.002 0.000 0.402 362 T C 0.398 175.025 174.700 -0.121 0.000 0.765 362 T CA 0.865 62.857 62.100 -0.181 0.000 2.064 362 T CB -2.367 66.333 68.868 -0.280 0.000 1.724 362 T HN 0.560 nan 8.240 nan 0.000 0.719 363 L N 1.724 122.905 121.223 -0.069 0.000 2.046 363 L HA 0.273 4.614 4.340 0.002 0.000 0.208 363 L C 1.665 178.579 176.870 0.073 0.000 1.077 363 L CA 2.169 57.031 54.840 0.036 0.000 0.747 363 L CB 0.025 42.140 42.059 0.094 0.000 0.896 363 L HN 1.056 nan 8.230 nan 0.000 0.432 364 V N -0.847 119.074 119.914 0.011 0.000 2.266 364 V HA 0.393 4.514 4.120 0.002 0.000 0.271 364 V C -1.696 174.348 176.094 -0.083 0.000 1.032 364 V CA -1.519 60.774 62.300 -0.012 0.000 0.806 364 V CB 0.876 32.676 31.823 -0.039 0.000 1.052 364 V HN 0.095 nan 8.190 nan 0.000 0.449 365 P HA -0.032 nan 4.420 nan 0.000 0.216 365 P C 1.108 178.371 177.300 -0.062 0.000 1.153 365 P CA 1.179 64.226 63.100 -0.089 0.000 0.844 365 P CB 0.376 32.029 31.700 -0.079 0.000 0.787 366 S N -0.863 114.811 115.700 -0.043 0.000 2.597 366 S HA 0.095 4.566 4.470 0.002 0.000 0.224 366 S C 0.574 175.121 174.600 -0.089 0.000 0.955 366 S CA -0.329 57.870 58.200 -0.001 0.000 0.933 366 S CB -0.838 62.426 63.200 0.106 0.000 0.788 366 S HN 0.184 nan 8.310 nan 0.000 0.488 367 N N 0.385 119.012 118.700 -0.123 0.000 5.833 367 N HA -0.193 4.548 4.740 0.002 0.000 0.357 367 N C -1.295 174.109 175.510 -0.177 0.000 0.922 367 N CA 0.525 53.495 53.050 -0.133 0.000 1.099 367 N CB -0.938 37.474 38.487 -0.125 0.000 0.862 367 N HN 0.208 nan 8.380 nan 0.000 0.427 368 L N 1.557 122.700 121.223 -0.134 0.000 2.334 368 L HA 0.622 4.964 4.340 0.002 0.000 0.273 368 L C -1.814 175.026 176.870 -0.050 0.000 1.013 368 L CA -1.530 53.207 54.840 -0.172 0.000 0.816 368 L CB 0.938 42.880 42.059 -0.195 0.000 1.278 368 L HN 0.453 nan 8.230 nan 0.000 0.431 369 P HA 0.166 nan 4.420 nan 0.000 0.268 369 P C -0.952 176.331 177.300 -0.028 0.000 1.204 369 P CA 0.181 63.254 63.100 -0.044 0.000 0.768 369 P CB 0.341 32.003 31.700 -0.064 0.000 0.842 370 H N 0.787 119.737 119.070 -0.199 0.000 2.670 370 H HA 0.428 4.985 4.556 0.002 0.000 0.361 370 H C -0.411 174.805 175.328 -0.187 0.000 1.169 370 H CA -0.612 55.322 56.048 -0.191 0.000 1.198 370 H CB 2.410 32.056 29.762 -0.193 0.000 1.700 370 H HN 0.450 nan 8.280 nan 0.000 0.542 371 E N 0.548 120.723 120.200 -0.043 0.000 2.312 371 E HA 0.555 4.906 4.350 0.002 0.000 0.267 371 E C -1.459 175.155 176.600 0.023 0.000 0.894 371 E CA -1.051 55.317 56.400 -0.053 0.000 0.773 371 E CB 1.808 31.466 29.700 -0.070 0.000 1.241 371 E HN 0.684 nan 8.360 nan 0.000 0.432 372 A N 2.418 125.262 122.820 0.040 0.000 2.279 372 A HA 0.250 4.571 4.320 0.002 0.000 0.306 372 A C 0.902 178.538 177.584 0.087 0.000 1.300 372 A CA -0.022 52.111 52.037 0.160 0.000 0.925 372 A CB 0.152 19.248 19.000 0.160 0.000 1.152 372 A HN 0.798 nan 8.150 nan 0.000 0.544 373 T N 0.685 115.290 114.554 0.085 0.000 2.788 373 T HA -0.051 4.300 4.350 0.002 0.000 0.268 373 T C 1.002 175.725 174.700 0.039 0.000 1.044 373 T CA 1.163 63.290 62.100 0.045 0.000 1.139 373 T CB -0.045 68.849 68.868 0.045 0.000 0.867 373 T HN 0.603 nan 8.240 nan 0.000 0.454 374 R N 0.947 121.473 120.500 0.043 0.000 2.807 374 R HA 0.340 4.682 4.340 0.002 0.000 0.276 374 R C -1.677 174.648 176.300 0.041 0.000 0.979 374 R CA -0.685 55.435 56.100 0.033 0.000 0.928 374 R CB 1.548 31.862 30.300 0.024 0.000 1.191 374 R HN 0.048 nan 8.270 nan 0.000 0.471 375 D N 1.012 121.433 120.400 0.035 0.000 2.493 375 D HA 0.081 4.723 4.640 0.002 0.000 0.240 375 D C -0.347 175.982 176.300 0.047 0.000 1.142 375 D CA 1.527 55.550 54.000 0.039 0.000 0.872 375 D CB 0.860 41.678 40.800 0.031 0.000 1.173 375 D HN 0.457 nan 8.370 nan 0.000 0.467 376 T N 1.599 116.192 114.554 0.065 0.000 2.802 376 T HA 0.540 4.891 4.350 0.002 0.000 0.311 376 T C -1.586 173.175 174.700 0.102 0.000 1.405 376 T CA -0.751 61.393 62.100 0.074 0.000 1.016 376 T CB 0.619 69.516 68.868 0.050 0.000 1.352 376 T HN 0.107 nan 8.240 nan 0.000 0.498 377 I N 3.130 123.768 120.570 0.115 0.000 2.339 377 I HA 0.610 4.781 4.170 0.002 0.000 0.290 377 I C -1.047 175.178 176.117 0.180 0.000 0.994 377 I CA -0.709 60.670 61.300 0.132 0.000 1.191 377 I CB 1.167 39.218 38.000 0.084 0.000 1.343 377 I HN 0.606 nan 8.210 nan 0.000 0.458 378 F N 7.243 127.207 119.950 0.023 0.000 2.460 378 F HA 0.650 5.178 4.527 0.002 0.000 0.341 378 F C 0.711 176.533 175.800 0.037 0.000 1.130 378 F CA -0.293 57.695 58.000 -0.021 0.000 0.962 378 F CB 0.391 39.338 39.000 -0.088 0.000 1.171 378 F HN 0.594 nan 8.300 nan 0.000 0.436 379 R N 2.346 122.619 120.500 -0.380 0.000 3.895 379 R HA -0.262 4.079 4.340 0.002 0.000 0.431 379 R C 1.438 177.620 176.300 -0.196 0.000 0.241 379 R CA 1.388 57.325 56.100 -0.273 0.000 1.369 379 R CB -1.592 28.588 30.300 -0.200 0.000 1.017 379 R HN 0.916 nan 8.270 nan 0.000 0.556 380 G N -0.464 108.112 108.800 -0.374 0.000 2.408 380 G HA2 -0.097 3.865 3.960 0.002 0.000 0.217 380 G HA3 -0.097 3.865 3.960 0.002 0.000 0.217 380 G C 0.012 174.752 174.900 -0.266 0.000 1.150 380 G CA 1.142 46.003 45.100 -0.399 0.000 0.776 380 G HN 0.333 nan 8.290 nan 0.000 0.542 381 Y N -0.550 119.797 120.300 0.078 0.000 2.314 381 Y HA 0.485 5.036 4.550 0.002 0.000 0.334 381 Y C 0.363 176.306 175.900 0.072 0.000 1.266 381 Y CA -1.506 56.635 58.100 0.068 0.000 1.391 381 Y CB 0.804 39.304 38.460 0.068 0.000 1.306 381 Y HN 0.075 nan 8.280 nan 0.000 0.558 382 L N 3.204 124.555 121.223 0.215 0.000 2.295 382 L HA 0.668 5.009 4.340 0.002 0.000 0.285 382 L C -1.284 175.640 176.870 0.090 0.000 1.035 382 L CA -0.312 54.605 54.840 0.127 0.000 0.806 382 L CB 0.553 42.664 42.059 0.086 0.000 1.214 382 L HN 0.509 nan 8.230 nan 0.000 0.426 383 I N 6.669 127.284 120.570 0.075 0.000 2.382 383 I HA 0.437 4.608 4.170 0.002 0.000 0.285 383 I C -2.127 174.005 176.117 0.026 0.000 1.007 383 I CA -1.867 59.444 61.300 0.019 0.000 1.142 383 I CB 1.518 39.528 38.000 0.016 0.000 1.289 383 I HN 0.503 nan 8.210 nan 0.000 0.453 384 P HA 0.016 nan 4.420 nan 0.000 0.269 384 P C -0.483 176.822 177.300 0.008 0.000 1.209 384 P CA -0.395 62.710 63.100 0.008 0.000 0.776 384 P CB 0.654 32.353 31.700 -0.001 0.000 0.876 385 K N 1.451 121.861 120.400 0.016 0.000 2.414 385 K HA 0.192 4.514 4.320 0.002 0.000 0.272 385 K C 1.102 177.703 176.600 0.002 0.000 0.993 385 K CA 0.827 57.125 56.287 0.018 0.000 0.964 385 K CB -0.555 31.956 32.500 0.019 0.000 0.925 385 K HN 0.750 nan 8.250 nan 0.000 0.487 386 G N 2.061 110.860 108.800 -0.002 0.000 2.176 386 G HA2 -0.243 3.718 3.960 0.002 0.000 0.253 386 G HA3 -0.243 3.718 3.960 0.002 0.000 0.253 386 G C 0.251 175.123 174.900 -0.047 0.000 0.979 386 G CA 0.498 45.586 45.100 -0.021 0.000 0.641 386 G HN 0.698 nan 8.290 nan 0.000 0.530 387 T N 0.173 114.691 114.554 -0.060 0.000 2.766 387 T HA 0.474 4.826 4.350 0.002 0.000 0.295 387 T C 0.523 175.133 174.700 -0.149 0.000 1.024 387 T CA 0.312 62.343 62.100 -0.116 0.000 1.018 387 T CB 1.990 70.769 68.868 -0.149 0.000 1.002 387 T HN 0.533 nan 8.240 nan 0.000 0.532 388 V N 2.246 122.038 119.914 -0.204 0.000 2.384 388 V HA 0.411 4.533 4.120 0.002 0.000 0.287 388 V C -0.221 175.679 176.094 -0.323 0.000 1.020 388 V CA -0.681 61.488 62.300 -0.217 0.000 0.850 388 V CB 1.574 33.285 31.823 -0.186 0.000 0.987 388 V HN 0.620 nan 8.190 nan 0.000 0.436 389 V N 5.770 125.474 119.914 -0.350 0.000 2.384 389 V HA 0.458 4.579 4.120 0.002 0.000 0.287 389 V C -0.231 175.589 176.094 -0.457 0.000 1.020 389 V CA -0.532 61.445 62.300 -0.538 0.000 0.850 389 V CB 1.922 33.287 31.823 -0.763 0.000 0.987 389 V HN 0.608 nan 8.190 nan 0.000 0.436 390 V N 8.041 127.650 119.914 -0.507 0.000 2.350 390 V HA 0.425 4.546 4.120 0.002 0.000 0.285 390 V C -2.572 173.257 176.094 -0.443 0.000 1.014 390 V CA -1.739 60.303 62.300 -0.430 0.000 0.831 390 V CB 2.073 33.622 31.823 -0.457 0.000 1.000 390 V HN 0.746 nan 8.190 nan 0.000 0.433 391 P HA 0.291 nan 4.420 nan 0.000 0.284 391 P C -0.190 176.969 177.300 -0.235 0.000 1.459 391 P CA -0.362 62.542 63.100 -0.326 0.000 0.982 391 P CB 0.622 32.108 31.700 -0.357 0.000 1.184 392 T N 1.096 115.525 114.554 -0.208 0.000 2.737 392 T HA 0.241 4.593 4.350 0.002 0.000 0.296 392 T C 1.317 175.926 174.700 -0.152 0.000 0.922 392 T CA -0.534 61.476 62.100 -0.150 0.000 1.079 392 T CB 0.141 68.942 68.868 -0.113 0.000 0.892 392 T HN 0.084 nan 8.240 nan 0.000 0.514 393 L N 2.216 123.363 121.223 -0.127 0.000 2.093 393 L HA -0.029 4.312 4.340 0.002 0.000 0.208 393 L C 2.748 179.548 176.870 -0.117 0.000 1.085 393 L CA 1.302 56.076 54.840 -0.111 0.000 0.755 393 L CB -0.756 41.232 42.059 -0.118 0.000 0.904 393 L HN 0.706 nan 8.230 nan 0.000 0.435 394 D N 0.213 120.523 120.400 -0.150 0.000 2.182 394 D HA -0.236 4.406 4.640 0.002 0.000 0.201 394 D C 2.155 178.345 176.300 -0.182 0.000 0.986 394 D CA 1.695 55.565 54.000 -0.217 0.000 0.847 394 D CB -0.354 40.294 40.800 -0.254 0.000 0.942 394 D HN 0.374 nan 8.370 nan 0.000 0.467 395 S N 0.178 115.755 115.700 -0.205 0.000 2.382 395 S HA -0.128 4.343 4.470 0.002 0.000 0.228 395 S C 2.165 176.738 174.600 -0.046 0.000 1.027 395 S CA 1.355 59.397 58.200 -0.264 0.000 0.991 395 S CB -0.651 62.079 63.200 -0.784 0.000 0.823 395 S HN 0.184 nan 8.310 nan 0.000 0.469 396 V N 2.159 122.073 119.914 0.001 0.000 2.307 396 V HA -0.054 4.067 4.120 0.002 0.000 0.245 396 V C 2.593 178.857 176.094 0.283 0.000 1.045 396 V CA 1.751 64.154 62.300 0.172 0.000 1.024 396 V CB -0.880 31.023 31.823 0.133 0.000 0.651 396 V HN 0.487 nan 8.190 nan 0.000 0.449 397 L N -1.438 119.887 121.223 0.170 0.000 2.191 397 L HA -0.157 4.184 4.340 0.002 0.000 0.212 397 L C 1.961 179.016 176.870 0.308 0.000 1.103 397 L CA 1.716 56.661 54.840 0.175 0.000 0.769 397 L CB -0.440 41.648 42.059 0.050 0.000 0.908 397 L HN 0.387 nan 8.230 nan 0.000 0.438 398 Y N -0.757 119.550 120.300 0.012 0.000 2.571 398 Y HA 0.071 4.623 4.550 0.002 0.000 0.275 398 Y C 0.584 176.539 175.900 0.091 0.000 1.179 398 Y CA -1.139 56.968 58.100 0.011 0.000 1.242 398 Y CB 0.235 38.690 38.460 -0.009 0.000 1.126 398 Y HN 0.126 nan 8.280 nan 0.000 0.524 399 D N 1.384 121.962 120.400 0.297 0.000 2.531 399 D HA -0.124 4.517 4.640 0.002 0.000 0.239 399 D C 1.088 177.430 176.300 0.070 0.000 1.144 399 D CA 0.410 54.513 54.000 0.171 0.000 0.869 399 D CB 0.654 41.523 40.800 0.115 0.000 1.160 399 D HN 0.328 nan 8.370 nan 0.000 0.484 400 N N 2.999 121.720 118.700 0.035 0.000 2.299 400 N HA -0.100 4.641 4.740 0.002 0.000 0.187 400 N C 0.813 176.284 175.510 -0.064 0.000 1.099 400 N CA 0.435 53.482 53.050 -0.004 0.000 0.867 400 N CB 0.189 38.690 38.487 0.023 0.000 0.974 400 N HN 0.392 nan 8.380 nan 0.000 0.477 401 Q N 0.557 120.294 119.800 -0.105 0.000 2.137 401 Q HA -0.037 4.304 4.340 0.002 0.000 0.198 401 Q C 1.446 177.247 176.000 -0.330 0.000 0.960 401 Q CA 1.125 56.827 55.803 -0.167 0.000 0.847 401 Q CB -0.164 28.498 28.738 -0.126 0.000 0.915 401 Q HN 0.521 nan 8.270 nan 0.000 0.448 402 E N -0.219 119.646 120.200 -0.558 0.000 2.107 402 E HA -0.072 4.280 4.350 0.002 0.000 0.191 402 E C -0.426 175.579 176.600 -0.991 0.000 0.982 402 E CA 0.767 56.564 56.400 -1.006 0.000 0.809 402 E CB 0.204 28.823 29.700 -1.801 0.000 0.756 402 E HN 0.120 nan 8.360 nan 0.000 0.459 403 F N 0.844 120.594 119.950 -0.334 0.000 2.660 403 F HA 0.381 4.910 4.527 0.002 0.000 0.352 403 F C -2.265 173.439 175.800 -0.160 0.000 1.257 403 F CA -2.923 54.885 58.000 -0.321 0.000 1.200 403 F CB 1.402 40.044 39.000 -0.597 0.000 1.473 403 F HN -0.187 nan 8.300 nan 0.000 0.561 404 P HA -0.023 nan 4.420 nan 0.000 0.266 404 P C 0.094 177.479 177.300 0.141 0.000 1.195 404 P CA 0.579 63.706 63.100 0.045 0.000 0.768 404 P CB 0.531 32.227 31.700 -0.006 0.000 0.838 405 D N 1.844 122.286 120.400 0.070 0.000 2.737 405 D HA -0.128 4.514 4.640 0.002 0.000 0.238 405 D C -1.273 175.068 176.300 0.069 0.000 1.157 405 D CA 0.163 54.206 54.000 0.072 0.000 0.694 405 D CB -0.395 40.440 40.800 0.059 0.000 1.021 405 D HN 0.358 nan 8.370 nan 0.000 0.420 406 P HA -0.180 nan 4.420 nan 0.000 0.220 406 P C 1.302 178.279 177.300 -0.538 0.000 1.148 406 P CA 1.228 64.137 63.100 -0.318 0.000 0.803 406 P CB 0.185 31.739 31.700 -0.244 0.000 0.782 407 E N -0.150 119.907 120.200 -0.238 0.000 2.476 407 E HA 0.028 4.380 4.350 0.002 0.000 0.191 407 E C 0.204 176.910 176.600 0.176 0.000 1.064 407 E CA 0.356 56.698 56.400 -0.097 0.000 0.866 407 E CB -0.041 29.697 29.700 0.064 0.000 0.952 407 E HN 0.176 nan 8.360 nan 0.000 0.492 408 K N 0.703 121.198 120.400 0.159 0.000 2.267 408 K HA 0.292 4.614 4.320 0.002 0.000 0.246 408 K C -0.978 175.696 176.600 0.124 0.000 0.954 408 K CA -1.015 55.383 56.287 0.185 0.000 0.824 408 K CB 1.354 33.910 32.500 0.094 0.000 1.167 408 K HN -0.021 nan 8.250 nan 0.000 0.431 409 F N 2.539 122.299 119.950 -0.318 0.000 2.405 409 F HA 0.200 4.728 4.527 0.002 0.000 0.358 409 F C -0.320 175.243 175.800 -0.394 0.000 1.151 409 F CA -0.065 57.612 58.000 -0.538 0.000 1.161 409 F CB 0.357 38.798 39.000 -0.931 0.000 1.245 409 F HN 0.231 nan 8.300 nan 0.000 0.545 410 K N 7.764 127.898 120.400 -0.443 0.000 2.502 410 K HA 0.310 4.631 4.320 0.002 0.000 0.254 410 K C -2.162 174.162 176.600 -0.460 0.000 0.947 410 K CA -1.708 54.297 56.287 -0.471 0.000 0.834 410 K CB 2.091 34.199 32.500 -0.654 0.000 1.112 410 K HN 0.212 nan 8.250 nan 0.000 0.427 411 P HA -0.188 nan 4.420 nan 0.000 0.222 411 P C 0.235 177.475 177.300 -0.099 0.000 1.147 411 P CA 0.963 63.908 63.100 -0.259 0.000 0.790 411 P CB 0.318 31.848 31.700 -0.284 0.000 0.780 412 E N -1.748 118.359 120.200 -0.155 0.000 2.494 412 E HA -0.114 4.237 4.350 0.002 0.000 0.193 412 E C 0.998 177.502 176.600 -0.159 0.000 1.074 412 E CA 0.432 56.768 56.400 -0.107 0.000 0.867 412 E CB -1.070 28.567 29.700 -0.104 0.000 0.924 412 E HN 0.485 nan 8.360 nan 0.000 0.502 413 H N -0.661 118.321 119.070 -0.148 0.000 2.457 413 H HA 0.013 4.570 4.556 0.002 0.000 0.294 413 H C 0.464 175.529 175.328 -0.439 0.000 1.064 413 H CA 1.049 56.953 56.048 -0.240 0.000 1.330 413 H CB 0.091 29.687 29.762 -0.277 0.000 1.395 413 H HN 0.108 nan 8.280 nan 0.000 0.541 414 F N -0.219 119.741 119.950 0.017 0.000 2.661 414 F HA 0.278 4.806 4.527 0.002 0.000 0.306 414 F C -0.019 175.622 175.800 -0.265 0.000 1.094 414 F CA -0.030 57.876 58.000 -0.158 0.000 1.254 414 F CB 0.664 39.590 39.000 -0.124 0.000 1.040 414 F HN -0.074 nan 8.300 nan 0.000 0.562 415 L N 0.095 121.304 121.223 -0.025 0.000 2.303 415 L HA 0.456 4.798 4.340 0.002 0.000 0.266 415 L C -0.477 176.357 176.870 -0.061 0.000 1.011 415 L CA -1.012 53.823 54.840 -0.007 0.000 0.818 415 L CB 1.830 43.927 42.059 0.062 0.000 1.326 415 L HN 0.070 nan 8.230 nan 0.000 0.435 416 N N -1.041 117.635 118.700 -0.040 0.000 3.002 416 N HA 0.260 5.002 4.740 0.002 0.000 0.331 416 N C 0.100 175.596 175.510 -0.023 0.000 1.384 416 N CA -0.778 52.243 53.050 -0.049 0.000 0.780 416 N CB 0.532 38.987 38.487 -0.055 0.000 1.492 416 N HN 0.354 nan 8.380 nan 0.000 0.608 417 E N -0.880 119.304 120.200 -0.027 0.000 2.110 417 E HA -0.065 4.287 4.350 0.002 0.000 0.193 417 E C -0.303 176.292 176.600 -0.008 0.000 0.988 417 E CA 1.133 57.520 56.400 -0.020 0.000 0.804 417 E CB -0.266 29.419 29.700 -0.024 0.000 0.745 417 E HN 0.560 nan 8.360 nan 0.000 0.458 418 N N -0.766 117.933 118.700 -0.001 0.000 2.426 418 N HA 0.231 4.973 4.740 0.002 0.000 0.275 418 N C 0.287 175.809 175.510 0.020 0.000 1.019 418 N CA -0.061 52.993 53.050 0.007 0.000 0.941 418 N CB 1.456 39.948 38.487 0.008 0.000 1.123 418 N HN 0.056 nan 8.380 nan 0.000 0.486 419 G N 2.792 111.609 108.800 0.028 0.000 2.975 419 G HA2 -0.175 3.787 3.960 0.002 0.000 0.201 419 G HA3 -0.175 3.787 3.960 0.002 0.000 0.201 419 G C 0.314 175.264 174.900 0.083 0.000 1.191 419 G CA 0.434 45.566 45.100 0.052 0.000 0.913 419 G HN 0.435 nan 8.290 nan 0.000 0.505 420 K N -0.309 120.132 120.400 0.069 0.000 2.276 420 K HA 0.130 4.451 4.320 0.002 0.000 0.259 420 K C -0.167 176.515 176.600 0.135 0.000 1.001 420 K CA -0.776 55.570 56.287 0.099 0.000 0.927 420 K CB 0.840 33.382 32.500 0.070 0.000 0.969 420 K HN 0.085 nan 8.250 nan 0.000 0.490 421 F N 1.489 121.453 119.950 0.023 0.000 2.471 421 F HA 0.114 4.643 4.527 0.002 0.000 0.353 421 F C 0.364 176.186 175.800 0.037 0.000 1.113 421 F CA 0.131 58.140 58.000 0.014 0.000 1.262 421 F CB 0.647 39.629 39.000 -0.032 0.000 1.146 421 F HN 0.334 nan 8.300 nan 0.000 0.578 422 K N 6.411 126.345 120.400 -0.777 0.000 2.502 422 K HA 0.204 4.525 4.320 0.002 0.000 0.254 422 K C -1.563 174.674 176.600 -0.604 0.000 0.947 422 K CA -0.751 55.241 56.287 -0.492 0.000 0.834 422 K CB 0.744 33.089 32.500 -0.260 0.000 1.112 422 K HN 0.684 nan 8.250 nan 0.000 0.427 423 Y N 2.268 122.335 120.300 -0.389 0.000 2.379 423 Y HA 0.277 4.828 4.550 0.002 0.000 0.337 423 Y C -0.454 175.476 175.900 0.049 0.000 1.238 423 Y CA 0.629 58.688 58.100 -0.068 0.000 1.405 423 Y CB 1.322 39.855 38.460 0.123 0.000 1.310 423 Y HN 0.517 nan 8.280 nan 0.000 0.569 424 S N 3.376 118.800 115.700 -0.461 0.000 2.536 424 S HA 0.201 4.672 4.470 0.002 0.000 0.287 424 S C 0.212 174.543 174.600 -0.448 0.000 1.101 424 S CA -0.783 57.228 58.200 -0.315 0.000 0.950 424 S CB 1.108 64.306 63.200 -0.003 0.000 1.056 424 S HN 0.905 nan 8.310 nan 0.000 0.481 425 D N 1.928 122.243 120.400 -0.142 0.000 2.310 425 D HA -0.043 4.598 4.640 0.002 0.000 0.212 425 D C 0.395 176.774 176.300 0.131 0.000 0.965 425 D CA 1.200 55.205 54.000 0.010 0.000 0.879 425 D CB 0.160 41.008 40.800 0.079 0.000 0.921 425 D HN 0.698 nan 8.370 nan 0.000 0.510 426 Y N -1.134 119.165 120.300 -0.001 0.000 2.466 426 Y HA 0.064 4.616 4.550 0.003 0.000 0.272 426 Y C 0.446 176.551 175.900 0.341 0.000 1.169 426 Y CA -0.587 57.603 58.100 0.151 0.000 1.285 426 Y CB 0.147 38.643 38.460 0.059 0.000 1.078 426 Y HN -0.176 nan 8.280 nan 0.000 0.523 427 F N 2.783 122.935 119.950 0.336 0.000 2.462 427 F HA 0.319 4.848 4.527 0.002 0.000 0.354 427 F C -0.218 175.733 175.800 0.251 0.000 1.192 427 F CA -0.640 57.565 58.000 0.341 0.000 1.173 427 F CB 0.085 39.336 39.000 0.417 0.000 1.402 427 F HN -0.248 nan 8.300 nan 0.000 0.595 428 K N 7.486 127.841 120.400 -0.075 0.000 2.954 428 K HA 0.250 4.571 4.320 0.002 0.000 0.171 428 K C -2.322 174.154 176.600 -0.207 0.000 1.079 428 K CA -1.289 54.956 56.287 -0.071 0.000 0.908 428 K CB 0.777 33.303 32.500 0.044 0.000 1.142 428 K HN 0.302 nan 8.250 nan 0.000 0.613 429 P HA 0.070 nan 4.420 nan 0.000 0.240 429 P C 0.584 177.623 177.300 -0.435 0.000 1.190 429 P CA 0.322 63.143 63.100 -0.465 0.000 0.781 429 P CB 0.158 31.441 31.700 -0.695 0.000 0.931 430 F N -0.252 119.617 119.950 -0.135 0.000 2.727 430 F HA 0.248 4.776 4.527 0.002 0.000 0.302 430 F C 1.500 177.279 175.800 -0.035 0.000 1.097 430 F CA 0.296 58.262 58.000 -0.058 0.000 1.330 430 F CB -0.213 38.774 39.000 -0.022 0.000 1.084 430 F HN -0.082 nan 8.300 nan 0.000 0.578 431 S N -0.573 115.177 115.700 0.084 0.000 3.736 431 S HA -0.203 4.269 4.470 0.002 0.000 0.635 431 S C -0.075 174.583 174.600 0.095 0.000 2.177 431 S CA 0.617 58.851 58.200 0.056 0.000 2.442 431 S CB -1.123 62.109 63.200 0.054 0.000 0.329 431 S HN 0.485 nan 8.310 nan 0.000 1.710 432 T N -0.714 113.888 114.554 0.080 0.000 2.693 432 T HA 0.633 4.984 4.350 0.002 0.000 0.304 432 T C 0.799 175.557 174.700 0.096 0.000 1.471 432 T CA 1.283 63.437 62.100 0.090 0.000 0.993 432 T CB 0.385 69.299 68.868 0.077 0.000 1.554 432 T HN 2.688 nan 8.240 nan 0.000 0.496 433 G N 2.239 111.096 108.800 0.096 0.000 2.591 433 G HA2 -0.288 3.673 3.960 0.002 0.000 0.298 433 G HA3 -0.288 3.673 3.960 0.002 0.000 0.298 433 G C 0.782 175.764 174.900 0.136 0.000 1.195 433 G CA 1.189 46.354 45.100 0.108 0.000 0.989 433 G HN 0.912 nan 8.290 nan 0.000 0.551 434 K N 0.747 121.252 120.400 0.176 0.000 2.097 434 K HA 0.087 4.408 4.320 0.002 0.000 0.205 434 K C 2.073 178.844 176.600 0.285 0.000 1.050 434 K CA 1.777 58.202 56.287 0.230 0.000 0.938 434 K CB -0.098 32.556 32.500 0.257 0.000 0.718 434 K HN 0.435 nan 8.250 nan 0.000 0.442 435 R N 0.084 120.719 120.500 0.225 0.000 2.865 435 R HA 0.178 4.519 4.340 0.002 0.000 0.370 435 R C -0.893 175.489 176.300 0.137 0.000 1.168 435 R CA -0.265 55.942 56.100 0.178 0.000 1.058 435 R CB 0.880 31.168 30.300 -0.021 0.000 1.419 435 R HN -0.079 nan 8.270 nan 0.000 0.580 436 V N 1.969 121.964 119.914 0.135 0.000 2.458 436 V HA -0.073 4.049 4.120 0.002 0.000 0.287 436 V C 0.928 177.073 176.094 0.085 0.000 1.009 436 V CA -0.294 62.071 62.300 0.108 0.000 1.091 436 V CB 0.156 32.033 31.823 0.090 0.000 0.960 436 V HN 0.684 nan 8.190 nan 0.000 0.476 437 C N 6.449 125.811 119.300 0.103 0.000 1.842 437 C HA -0.048 4.414 4.460 0.002 0.000 0.412 437 C C 1.977 176.981 174.990 0.023 0.000 1.526 437 C CA 0.571 59.643 59.018 0.090 0.000 1.520 437 C CB -1.064 26.812 27.740 0.226 0.000 2.734 437 C HN 1.185 nan 8.230 nan 0.000 0.564 438 A N 4.508 127.334 122.820 0.009 0.000 1.930 438 A HA 0.149 4.470 4.320 0.002 0.000 0.217 438 A C 2.033 179.593 177.584 -0.040 0.000 1.175 438 A CA 1.732 53.761 52.037 -0.014 0.000 0.627 438 A CB -0.670 18.320 19.000 -0.017 0.000 0.815 438 A HN 1.596 nan 8.150 nan 0.000 0.443 439 G N -0.700 108.078 108.800 -0.036 0.000 3.434 439 G HA2 0.241 4.202 3.960 0.002 0.000 0.258 439 G HA3 0.241 4.202 3.960 0.002 0.000 0.258 439 G C 0.920 175.750 174.900 -0.118 0.000 1.128 439 G CA 0.703 45.778 45.100 -0.042 0.000 0.792 439 G HN 0.677 nan 8.290 nan 0.000 0.539 440 E N 0.450 120.485 120.200 -0.275 0.000 2.051 440 E HA -0.059 4.293 4.350 0.002 0.000 0.192 440 E C 2.453 178.778 176.600 -0.458 0.000 0.991 440 E CA 1.531 57.486 56.400 -0.741 0.000 0.799 440 E CB -0.548 28.650 29.700 -0.837 0.000 0.748 440 E HN 0.188 nan 8.360 nan 0.000 0.449 441 G N 1.235 109.888 108.800 -0.246 0.000 2.418 441 G HA2 -0.261 3.701 3.960 0.002 0.000 0.217 441 G HA3 -0.261 3.701 3.960 0.002 0.000 0.217 441 G C 1.539 176.396 174.900 -0.072 0.000 1.158 441 G CA 0.937 45.954 45.100 -0.138 0.000 0.771 441 G HN 0.343 nan 8.290 nan 0.000 0.545 442 L N 1.441 122.637 121.223 -0.046 0.000 2.046 442 L HA 0.177 4.518 4.340 0.002 0.000 0.208 442 L C 2.980 179.875 176.870 0.041 0.000 1.077 442 L CA 2.246 57.093 54.840 0.012 0.000 0.747 442 L CB -0.845 41.228 42.059 0.022 0.000 0.896 442 L HN 0.219 nan 8.230 nan 0.000 0.432 443 A N -0.373 122.466 122.820 0.032 0.000 1.902 443 A HA -0.219 4.102 4.320 0.002 0.000 0.217 443 A C 2.462 180.137 177.584 0.151 0.000 1.181 443 A CA 1.802 53.914 52.037 0.126 0.000 0.623 443 A CB -0.581 18.556 19.000 0.229 0.000 0.818 443 A HN 0.515 nan 8.150 nan 0.000 0.443 444 R N -1.494 119.055 120.500 0.083 0.000 2.096 444 R HA -0.015 4.326 4.340 0.002 0.000 0.235 444 R C 2.265 178.637 176.300 0.121 0.000 1.127 444 R CA 1.519 57.686 56.100 0.112 0.000 0.968 444 R CB -0.281 30.037 30.300 0.030 0.000 0.861 444 R HN 0.564 nan 8.270 nan 0.000 0.440 445 M N 0.391 120.050 119.600 0.099 0.000 2.175 445 M HA -0.154 4.327 4.480 0.002 0.000 0.264 445 M C 1.623 178.039 176.300 0.194 0.000 1.063 445 M CA 1.610 56.994 55.300 0.139 0.000 1.119 445 M CB 0.062 32.720 32.600 0.098 0.000 1.377 445 M HN 0.155 nan 8.290 nan 0.000 0.415 446 E N 0.297 120.596 120.200 0.165 0.000 2.072 446 E HA -0.189 4.163 4.350 0.002 0.000 0.191 446 E C 1.985 178.695 176.600 0.182 0.000 0.985 446 E CA 1.207 57.709 56.400 0.169 0.000 0.801 446 E CB -0.319 29.473 29.700 0.154 0.000 0.750 446 E HN 0.518 nan 8.360 nan 0.000 0.452 447 L N 0.226 121.566 121.223 0.195 0.000 2.017 447 L HA -0.150 4.192 4.340 0.002 0.000 0.208 447 L C 2.590 179.582 176.870 0.203 0.000 1.073 447 L CA 1.229 56.183 54.840 0.191 0.000 0.745 447 L CB -0.565 41.612 42.059 0.197 0.000 0.894 447 L HN 0.075 nan 8.230 nan 0.000 0.432 448 F N 0.914 120.916 119.950 0.087 0.000 2.084 448 F HA -0.170 4.358 4.527 0.002 0.000 0.296 448 F C 2.217 178.066 175.800 0.082 0.000 1.111 448 F CA 1.487 59.531 58.000 0.073 0.000 1.224 448 F CB -0.152 38.877 39.000 0.049 0.000 0.991 448 F HN -0.161 nan 8.300 nan 0.000 0.471 449 L N -0.035 121.278 121.223 0.151 0.000 2.027 449 L HA -0.222 4.119 4.340 0.002 0.000 0.206 449 L C 2.553 179.431 176.870 0.014 0.000 1.074 449 L CA 1.112 55.965 54.840 0.022 0.000 0.745 449 L CB -0.885 41.281 42.059 0.178 0.000 0.898 449 L HN 0.241 nan 8.230 nan 0.000 0.433 450 L N -0.612 120.663 121.223 0.087 0.000 2.056 450 L HA -0.221 4.120 4.340 0.002 0.000 0.207 450 L C 2.574 179.495 176.870 0.085 0.000 1.078 450 L CA 0.897 55.803 54.840 0.109 0.000 0.749 450 L CB -0.309 41.837 42.059 0.145 0.000 0.901 450 L HN 0.268 nan 8.230 nan 0.000 0.433 451 L N -0.881 120.372 121.223 0.050 0.000 2.141 451 L HA -0.215 4.126 4.340 0.002 0.000 0.209 451 L C 2.515 179.371 176.870 -0.024 0.000 1.094 451 L CA 1.560 56.422 54.840 0.036 0.000 0.763 451 L CB -0.462 41.619 42.059 0.036 0.000 0.908 451 L HN 0.236 nan 8.230 nan 0.000 0.437 452 C N -1.001 118.213 119.300 -0.144 0.000 2.446 452 C HA -0.087 4.375 4.460 0.002 0.000 0.277 452 C C 2.988 177.965 174.990 -0.021 0.000 1.275 452 C CA 0.640 59.550 59.018 -0.179 0.000 1.727 452 C CB -1.244 26.248 27.740 -0.413 0.000 2.010 452 C HN 0.715 nan 8.230 nan 0.000 0.486 453 A N 0.517 123.367 122.820 0.049 0.000 1.877 453 A HA -0.130 4.192 4.320 0.002 0.000 0.216 453 A C 1.989 179.734 177.584 0.269 0.000 1.186 453 A CA 1.774 53.916 52.037 0.175 0.000 0.620 453 A CB -0.625 18.472 19.000 0.162 0.000 0.822 453 A HN 0.603 nan 8.150 nan 0.000 0.443 454 I N -0.413 120.293 120.570 0.228 0.000 2.179 454 I HA -0.254 3.917 4.170 0.002 0.000 0.242 454 I C 2.292 178.607 176.117 0.330 0.000 1.088 454 I CA 1.274 62.770 61.300 0.326 0.000 1.357 454 I CB -0.512 37.641 38.000 0.254 0.000 1.051 454 I HN 0.268 nan 8.210 nan 0.000 0.409 455 L N 0.206 121.536 121.223 0.179 0.000 2.275 455 L HA -0.185 4.156 4.340 0.002 0.000 0.215 455 L C 2.640 179.592 176.870 0.135 0.000 1.119 455 L CA 0.879 55.789 54.840 0.117 0.000 0.790 455 L CB -0.516 41.476 42.059 -0.111 0.000 0.919 455 L HN 0.378 nan 8.230 nan 0.000 0.443 456 Q N -0.433 119.400 119.800 0.056 0.000 2.084 456 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 456 Q C 1.780 177.568 176.000 -0.354 0.000 0.978 456 Q CA 1.438 57.144 55.803 -0.162 0.000 0.844 456 Q CB 0.168 28.737 28.738 -0.281 0.000 0.898 456 Q HN 0.626 nan 8.270 nan 0.000 0.426 457 H N -2.649 116.354 119.070 -0.112 0.000 2.750 457 H HA 0.185 4.742 4.556 0.002 0.000 0.263 457 H C -0.265 174.710 175.328 -0.588 0.000 0.964 457 H CA 0.091 55.889 56.048 -0.415 0.000 1.205 457 H CB 0.701 30.056 29.762 -0.678 0.000 1.454 457 H HN 0.068 nan 8.280 nan 0.000 0.503 458 F N 0.854 120.941 119.950 0.228 0.000 2.577 458 F HA 0.309 4.837 4.527 0.002 0.000 0.318 458 F C -0.068 175.868 175.800 0.228 0.000 1.065 458 F CA -1.133 56.978 58.000 0.185 0.000 0.929 458 F CB 1.676 40.783 39.000 0.179 0.000 1.237 458 F HN -0.207 nan 8.300 nan 0.000 0.468 459 N N 0.897 119.807 118.700 0.351 0.000 2.430 459 N HA 0.684 5.425 4.740 0.002 0.000 0.298 459 N C -1.572 174.101 175.510 0.272 0.000 1.130 459 N CA -0.652 52.566 53.050 0.280 0.000 0.894 459 N CB 1.435 39.974 38.487 0.087 0.000 1.209 459 N HN 0.363 nan 8.380 nan 0.000 0.503 460 L N 0.942 122.313 121.223 0.246 0.000 2.295 460 L HA 0.514 4.855 4.340 0.002 0.000 0.285 460 L C 0.021 176.971 176.870 0.133 0.000 1.035 460 L CA -0.609 54.341 54.840 0.184 0.000 0.806 460 L CB 1.169 43.328 42.059 0.167 0.000 1.214 460 L HN 0.360 nan 8.230 nan 0.000 0.426 461 K N 5.147 125.617 120.400 0.117 0.000 2.413 461 K HA 0.562 4.884 4.320 0.002 0.000 0.257 461 K C -2.730 173.911 176.600 0.069 0.000 0.946 461 K CA -1.558 54.780 56.287 0.086 0.000 0.823 461 K CB 2.365 34.917 32.500 0.087 0.000 1.109 461 K HN 0.224 nan 8.250 nan 0.000 0.427 462 P HA 0.217 nan 4.420 nan 0.000 0.283 462 P C -0.053 177.263 177.300 0.027 0.000 1.271 462 P CA -0.671 62.448 63.100 0.030 0.000 0.841 462 P CB 1.103 32.801 31.700 -0.003 0.000 1.122 463 L N 0.417 121.655 121.223 0.025 0.000 2.685 463 L HA 0.257 4.598 4.340 0.002 0.000 0.233 463 L C 0.638 177.513 176.870 0.009 0.000 1.173 463 L CA -0.109 54.743 54.840 0.021 0.000 0.961 463 L CB -0.216 41.857 42.059 0.024 0.000 1.217 463 L HN 0.222 nan 8.230 nan 0.000 0.478 464 V N -5.577 114.336 119.914 -0.001 0.000 3.204 464 V HA 0.484 4.605 4.120 0.002 0.000 0.298 464 V C -0.718 175.363 176.094 -0.021 0.000 1.328 464 V CA -1.170 61.124 62.300 -0.010 0.000 1.035 464 V CB 2.283 34.098 31.823 -0.014 0.000 1.095 464 V HN -0.172 nan 8.190 nan 0.000 0.442 465 D N 2.941 123.329 120.400 -0.022 0.000 2.488 465 D HA 0.230 4.872 4.640 0.002 0.000 0.238 465 D C -1.704 174.566 176.300 -0.049 0.000 1.138 465 D CA -0.998 52.985 54.000 -0.028 0.000 0.873 465 D CB 1.967 42.752 40.800 -0.024 0.000 1.183 465 D HN 0.462 nan 8.370 nan 0.000 0.458 466 P HA -0.092 nan 4.420 nan 0.000 0.220 466 P C 1.160 178.383 177.300 -0.128 0.000 1.148 466 P CA 1.031 64.069 63.100 -0.103 0.000 0.803 466 P CB 0.364 32.005 31.700 -0.099 0.000 0.782 467 K N -0.474 119.871 120.400 -0.091 0.000 2.147 467 K HA -0.133 4.189 4.320 0.002 0.000 0.205 467 K C 0.852 177.405 176.600 -0.079 0.000 1.049 467 K CA 1.309 57.545 56.287 -0.086 0.000 0.936 467 K CB -0.445 32.025 32.500 -0.050 0.000 0.722 467 K HN 0.161 nan 8.250 nan 0.000 0.446 468 D N 0.323 120.683 120.400 -0.066 0.000 2.340 468 D HA 0.085 4.726 4.640 0.002 0.000 0.220 468 D C 0.284 176.550 176.300 -0.056 0.000 1.039 468 D CA 0.229 54.200 54.000 -0.049 0.000 0.866 468 D CB 0.086 40.864 40.800 -0.036 0.000 0.913 468 D HN 0.094 nan 8.370 nan 0.000 0.523 469 I N 1.107 121.627 120.570 -0.084 0.000 2.556 469 I HA -0.012 4.159 4.170 0.002 0.000 0.284 469 I C 0.361 176.441 176.117 -0.062 0.000 1.114 469 I CA -0.001 61.245 61.300 -0.090 0.000 1.418 469 I CB 0.656 38.573 38.000 -0.139 0.000 1.394 469 I HN -0.251 nan 8.210 nan 0.000 0.552 470 D N 6.381 126.758 120.400 -0.037 0.000 2.349 470 D HA 0.242 4.883 4.640 0.002 0.000 0.232 470 D C 0.228 176.544 176.300 0.027 0.000 1.071 470 D CA -0.376 53.625 54.000 0.002 0.000 0.832 470 D CB 1.320 42.120 40.800 -0.002 0.000 1.086 470 D HN 0.199 nan 8.370 nan 0.000 0.504 471 L N 2.152 123.435 121.223 0.099 0.000 2.592 471 L HA 0.213 4.555 4.340 0.002 0.000 0.227 471 L C 0.629 177.642 176.870 0.240 0.000 1.127 471 L CA 0.358 55.322 54.840 0.206 0.000 0.884 471 L CB -1.059 41.195 42.059 0.324 0.000 1.065 471 L HN 0.288 nan 8.230 nan 0.000 0.457 472 S N 1.934 117.716 115.700 0.136 0.000 2.549 472 S HA 0.173 4.644 4.470 0.002 0.000 0.283 472 S C -2.118 172.527 174.600 0.075 0.000 1.320 472 S CA -0.710 57.550 58.200 0.100 0.000 1.058 472 S CB 0.564 63.795 63.200 0.052 0.000 0.882 472 S HN 0.113 nan 8.310 nan 0.000 0.498 473 P HA 0.137 nan 4.420 nan 0.000 0.271 473 P C 0.843 178.097 177.300 -0.077 0.000 1.216 473 P CA -0.318 62.805 63.100 0.038 0.000 0.771 473 P CB 0.392 32.140 31.700 0.080 0.000 0.864 474 I N 0.007 120.475 120.570 -0.170 0.000 2.315 474 I HA -0.007 4.164 4.170 0.002 0.000 0.248 474 I C 0.625 176.408 176.117 -0.556 0.000 1.117 474 I CA 1.175 62.266 61.300 -0.349 0.000 1.404 474 I CB -0.647 37.112 38.000 -0.401 0.000 1.071 474 I HN 0.257 nan 8.210 nan 0.000 0.419 475 H N 1.384 120.384 119.070 -0.116 0.000 2.717 475 H HA 0.643 5.200 4.556 0.002 0.000 0.366 475 H C -1.039 174.211 175.328 -0.129 0.000 1.132 475 H CA -0.940 55.019 56.048 -0.148 0.000 1.180 475 H CB 2.567 32.170 29.762 -0.266 0.000 1.678 475 H HN 0.053 nan 8.280 nan 0.000 0.537 476 I N 1.581 122.173 120.570 0.036 0.000 2.447 476 I HA 0.480 4.652 4.170 0.002 0.000 0.287 476 I C 0.588 176.702 176.117 -0.005 0.000 1.023 476 I CA -0.203 61.092 61.300 -0.008 0.000 1.083 476 I CB 2.041 40.026 38.000 -0.025 0.000 1.245 476 I HN 0.781 nan 8.210 nan 0.000 0.434 477 G N 3.893 112.699 108.800 0.009 0.000 3.394 477 G HA2 0.019 3.980 3.960 0.002 0.000 0.153 477 G HA3 0.019 3.980 3.960 0.002 0.000 0.153 477 G C 0.338 175.301 174.900 0.104 0.000 1.355 477 G CA -0.037 45.090 45.100 0.045 0.000 1.281 477 G HN 0.400 nan 8.290 nan 0.000 0.738 478 F N 2.271 122.240 119.950 0.031 0.000 2.134 478 F HA 0.310 4.838 4.527 0.002 0.000 0.299 478 F C 1.443 177.323 175.800 0.132 0.000 1.097 478 F CA 1.871 59.937 58.000 0.111 0.000 1.264 478 F CB 0.165 39.281 39.000 0.195 0.000 1.001 478 F HN 0.467 nan 8.300 nan 0.000 0.479 479 G N -1.798 107.179 108.800 0.294 0.000 2.818 479 G HA2 0.464 4.425 3.960 0.002 0.000 0.286 479 G HA3 0.464 4.425 3.960 0.002 0.000 0.286 479 G C -2.008 172.849 174.900 -0.072 0.000 1.364 479 G CA -0.504 44.650 45.100 0.091 0.000 0.938 479 G HN 0.062 nan 8.290 nan 0.000 0.490 480 C N 0.938 120.194 119.300 -0.073 0.000 2.340 480 C HA 0.605 5.066 4.460 0.002 0.000 0.323 480 C C -0.367 174.613 174.990 -0.017 0.000 1.260 480 C CA -0.714 58.290 59.018 -0.024 0.000 1.464 480 C CB -0.156 27.600 27.740 0.027 0.000 2.156 480 C HN 0.446 nan 8.230 nan 0.000 0.476 481 I N 5.757 126.285 120.570 -0.069 0.000 2.354 481 I HA 0.375 4.546 4.170 0.002 0.000 0.292 481 I C -2.139 173.877 176.117 -0.169 0.000 0.989 481 I CA -2.455 58.770 61.300 -0.125 0.000 1.188 481 I CB 1.423 39.348 38.000 -0.125 0.000 1.342 481 I HN 0.282 nan 8.210 nan 0.000 0.457 482 P HA 0.297 nan 4.420 nan 0.000 0.274 482 P C -2.646 174.473 177.300 -0.303 0.000 1.231 482 P CA -1.623 61.063 63.100 -0.690 0.000 0.790 482 P CB -0.153 30.915 31.700 -1.053 0.000 0.951 483 P HA 0.183 nan 4.420 nan 0.000 0.269 483 P C -0.015 177.286 177.300 0.002 0.000 1.215 483 P CA 0.113 63.156 63.100 -0.095 0.000 0.780 483 P CB 0.451 32.104 31.700 -0.078 0.000 0.898 484 R N 2.210 122.715 120.500 0.008 0.000 2.438 484 R HA 0.392 4.733 4.340 0.002 0.000 0.287 484 R C -0.243 176.114 176.300 0.095 0.000 1.077 484 R CA 0.041 56.150 56.100 0.014 0.000 1.034 484 R CB 0.156 30.439 30.300 -0.029 0.000 0.993 484 R HN 0.608 nan 8.270 nan 0.000 0.459 485 Y N -1.300 118.933 120.300 -0.113 0.000 2.625 485 Y HA 0.605 5.156 4.550 0.002 0.000 0.338 485 Y C -1.233 174.587 175.900 -0.134 0.000 1.123 485 Y CA -1.442 56.592 58.100 -0.109 0.000 1.046 485 Y CB 1.592 39.986 38.460 -0.111 0.000 1.299 485 Y HN 0.251 nan 8.280 nan 0.000 0.464 486 K N 1.776 122.146 120.400 -0.051 0.000 2.395 486 K HA 0.760 5.082 4.320 0.002 0.000 0.247 486 K C -1.748 174.808 176.600 -0.075 0.000 0.973 486 K CA -0.922 55.252 56.287 -0.189 0.000 0.828 486 K CB 2.412 34.852 32.500 -0.100 0.000 1.272 486 K HN 0.656 nan 8.250 nan 0.000 0.439 487 L N -2.174 118.922 121.223 -0.211 0.000 2.765 487 L HA 0.646 4.987 4.340 0.002 0.000 0.263 487 L C -1.314 175.576 176.870 0.033 0.000 1.068 487 L CA -1.117 53.690 54.840 -0.056 0.000 0.903 487 L CB 0.220 42.287 42.059 0.013 0.000 1.512 487 L HN 0.637 nan 8.230 nan 0.000 0.404 488 C N 0.436 119.827 119.300 0.152 0.000 2.561 488 C HA 0.911 5.372 4.460 0.002 0.000 0.319 488 C C -0.003 175.122 174.990 0.225 0.000 1.198 488 C CA -0.590 58.582 59.018 0.257 0.000 1.665 488 C CB 1.558 29.392 27.740 0.156 0.000 2.258 488 C HN 0.800 nan 8.230 nan 0.000 0.493 489 V N 1.910 121.939 119.914 0.192 0.000 2.409 489 V HA 0.666 4.788 4.120 0.002 0.000 0.291 489 V C -0.768 175.401 176.094 0.126 0.000 1.020 489 V CA -0.346 62.009 62.300 0.092 0.000 0.848 489 V CB 1.138 32.852 31.823 -0.182 0.000 0.990 489 V HN 0.641 nan 8.190 nan 0.000 0.430 490 I N 5.818 126.532 120.570 0.240 0.000 2.339 490 I HA 0.547 4.718 4.170 0.002 0.000 0.290 490 I C -2.361 173.950 176.117 0.323 0.000 0.994 490 I CA -2.639 58.796 61.300 0.225 0.000 1.191 490 I CB 1.379 39.464 38.000 0.141 0.000 1.343 490 I HN 0.439 nan 8.210 nan 0.000 0.458 491 P HA 0.246 nan 4.420 nan 0.000 0.269 491 P C 0.272 177.606 177.300 0.057 0.000 1.215 491 P CA -0.174 63.050 63.100 0.208 0.000 0.780 491 P CB 0.678 32.471 31.700 0.156 0.000 0.898 492 R N 0.633 121.103 120.500 -0.050 0.000 2.507 492 R HA 0.265 4.607 4.340 0.002 0.000 0.298 492 R C 0.009 176.274 176.300 -0.059 0.000 0.999 492 R CA 0.094 56.158 56.100 -0.059 0.000 1.082 492 R CB 0.083 30.327 30.300 -0.093 0.000 1.246 492 R HN 0.661 nan 8.270 nan 0.000 0.553 493 S N 0.000 115.676 115.700 -0.040 0.000 2.498 493 S HA 0.000 4.471 4.470 0.002 0.000 0.327 493 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 493 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517