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 3e4e_1_B DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGXXX 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 PRSH 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 0.000 176.728 176.600 0.214 0.000 0.988 31 K CA 0.000 56.375 56.287 0.147 0.000 0.838 31 K CB 0.000 32.590 32.500 0.150 0.000 1.064 32 L N 4.103 125.407 121.223 0.136 0.000 2.436 32 L HA 0.408 4.738 4.340 -0.017 0.000 0.265 32 L C -1.907 174.914 176.870 -0.082 0.000 1.168 32 L CA -1.967 52.903 54.840 0.050 0.000 0.815 32 L CB 0.631 42.700 42.059 0.017 0.000 1.109 32 L HN 0.593 nan 8.230 nan 0.000 0.462 33 P HA 0.021 nan 4.420 nan 0.000 0.267 33 P C -2.392 174.682 177.300 -0.378 0.000 1.201 33 P CA -0.623 61.975 63.100 -0.838 0.000 0.775 33 P CB -0.098 31.221 31.700 -0.634 0.000 0.854 34 P HA 0.314 nan 4.420 nan 0.000 0.274 34 P C -0.287 176.879 177.300 -0.223 0.000 1.256 34 P CA 0.127 63.186 63.100 -0.069 0.000 0.795 34 P CB 0.855 32.635 31.700 0.132 0.000 1.038 35 G N -0.269 108.297 108.800 -0.390 0.000 2.547 35 G HA2 0.477 4.427 3.960 -0.017 0.000 0.291 35 G HA3 0.477 4.427 3.960 -0.017 0.000 0.291 35 G C -3.272 171.239 174.900 -0.647 0.000 1.471 35 G CA -0.952 43.689 45.100 -0.763 0.000 0.798 35 G HN 0.362 nan 8.290 nan 0.000 0.504 36 P HA 0.302 nan 4.420 nan 0.000 0.272 36 P C -0.609 176.764 177.300 0.122 0.000 1.223 36 P CA -0.411 62.675 63.100 -0.024 0.000 0.784 36 P CB 0.863 32.583 31.700 0.033 0.000 0.923 37 F N 5.236 125.205 119.950 0.031 0.000 2.506 37 F HA 0.271 4.789 4.527 -0.016 0.000 0.371 37 F C -2.152 173.649 175.800 0.001 0.000 1.078 37 F CA -2.940 55.067 58.000 0.011 0.000 1.195 37 F CB -0.381 38.629 39.000 0.017 0.000 1.099 37 F HN 0.192 nan 8.300 nan 0.000 0.548 38 P HA 0.295 nan 4.420 nan 0.000 0.276 38 P C -1.080 175.945 177.300 -0.460 0.000 1.252 38 P CA -0.415 62.548 63.100 -0.228 0.000 0.802 38 P CB 1.651 33.210 31.700 -0.235 0.000 1.035 39 L N 1.170 122.229 121.223 -0.273 0.000 2.334 39 L HA 0.433 4.763 4.340 -0.017 0.000 0.273 39 L C -2.222 174.578 176.870 -0.117 0.000 1.013 39 L CA -2.630 52.062 54.840 -0.246 0.000 0.816 39 L CB 1.551 43.514 42.059 -0.160 0.000 1.278 39 L HN 0.172 nan 8.230 nan 0.000 0.431 40 P HA -0.014 nan 4.420 nan 0.000 0.263 40 P C 0.639 177.943 177.300 0.006 0.000 1.175 40 P CA 0.266 63.350 63.100 -0.027 0.000 0.761 40 P CB 0.345 32.038 31.700 -0.011 0.000 0.794 41 I N 0.644 121.238 120.570 0.040 0.000 4.538 41 I HA -0.334 3.826 4.170 -0.017 0.000 0.053 41 I C 1.546 177.755 176.117 0.152 0.000 0.613 41 I CA 2.181 63.535 61.300 0.091 0.000 0.944 41 I CB -1.943 36.090 38.000 0.055 0.000 0.852 41 I HN 0.497 nan 8.210 nan 0.000 0.162 42 I N -1.010 119.636 120.570 0.128 0.000 3.603 42 I HA 0.511 4.671 4.170 -0.017 0.000 0.297 42 I C 1.720 177.952 176.117 0.191 0.000 1.269 42 I CA 0.875 62.313 61.300 0.229 0.000 1.361 42 I CB 0.091 38.151 38.000 0.099 0.000 1.063 42 I HN 0.575 nan 8.210 nan 0.000 0.448 43 G N 3.051 111.907 108.800 0.093 0.000 2.634 43 G HA2 -0.427 3.523 3.960 -0.017 0.000 0.318 43 G HA3 -0.427 3.523 3.960 -0.017 0.000 0.318 43 G C 0.420 175.366 174.900 0.077 0.000 1.207 43 G CA 1.002 46.142 45.100 0.066 0.000 0.987 43 G HN 0.581 nan 8.290 nan 0.000 0.547 44 N N 0.628 119.406 118.700 0.130 0.000 2.235 44 N HA 0.346 5.075 4.740 -0.017 0.000 0.209 44 N C 1.746 177.333 175.510 0.130 0.000 1.122 44 N CA 0.053 53.175 53.050 0.121 0.000 0.845 44 N CB 0.300 38.866 38.487 0.132 0.000 1.004 44 N HN 0.362 nan 8.380 nan 0.000 0.499 45 L N 0.014 121.315 121.223 0.130 0.000 2.211 45 L HA -0.141 4.188 4.340 -0.017 0.000 0.216 45 L C 1.057 177.922 176.870 -0.007 0.000 1.092 45 L CA 1.689 56.568 54.840 0.065 0.000 0.767 45 L CB -0.482 41.602 42.059 0.043 0.000 0.894 45 L HN 0.227 nan 8.230 nan 0.000 0.437 46 F N -1.446 118.501 119.950 -0.005 0.000 2.748 46 F HA -0.054 4.463 4.527 -0.016 0.000 0.299 46 F C 2.296 178.093 175.800 -0.006 0.000 1.154 46 F CA 0.531 58.521 58.000 -0.018 0.000 1.446 46 F CB 0.011 38.991 39.000 -0.034 0.000 1.112 46 F HN 0.167 nan 8.300 nan 0.000 0.584 47 Q N -0.044 119.855 119.800 0.165 0.000 2.392 47 Q HA 0.216 4.546 4.340 -0.017 0.000 0.203 47 Q C -0.405 175.634 176.000 0.065 0.000 0.917 47 Q CA 0.396 56.268 55.803 0.114 0.000 0.939 47 Q CB 0.279 29.081 28.738 0.107 0.000 1.063 47 Q HN 0.268 nan 8.270 nan 0.000 0.516 48 L N 0.668 121.908 121.223 0.028 0.000 2.329 48 L HA 0.446 4.776 4.340 -0.017 0.000 0.279 48 L C -0.242 176.594 176.870 -0.058 0.000 1.014 48 L CA -0.677 54.150 54.840 -0.021 0.000 0.814 48 L CB 1.827 43.870 42.059 -0.026 0.000 1.257 48 L HN -0.011 nan 8.230 nan 0.000 0.424 49 E N 2.576 122.734 120.200 -0.070 0.000 2.055 49 E HA 0.131 4.471 4.350 -0.017 0.000 0.274 49 E C 0.290 176.837 176.600 -0.089 0.000 0.949 49 E CA -0.717 55.639 56.400 -0.072 0.000 0.775 49 E CB 1.137 30.805 29.700 -0.055 0.000 1.097 49 E HN 0.528 nan 8.360 nan 0.000 0.404 50 L N 4.901 126.074 121.223 -0.082 0.000 2.127 50 L HA -0.157 4.173 4.340 -0.017 0.000 0.211 50 L C 1.948 178.781 176.870 -0.061 0.000 1.089 50 L CA 1.713 56.507 54.840 -0.076 0.000 0.757 50 L CB -0.633 41.389 42.059 -0.062 0.000 0.899 50 L HN 0.569 nan 8.230 nan 0.000 0.434 51 K N -0.789 119.586 120.400 -0.043 0.000 2.442 51 K HA -0.084 4.226 4.320 -0.017 0.000 0.198 51 K C 0.458 177.029 176.600 -0.049 0.000 1.044 51 K CA 0.623 56.896 56.287 -0.023 0.000 0.948 51 K CB 0.053 32.547 32.500 -0.011 0.000 0.762 51 K HN 0.125 nan 8.250 nan 0.000 0.472 52 N N 0.091 118.741 118.700 -0.083 0.000 2.725 52 N HA 0.038 4.768 4.740 -0.017 0.000 0.225 52 N C 0.179 175.587 175.510 -0.170 0.000 1.465 52 N CA -0.030 52.955 53.050 -0.108 0.000 0.830 52 N CB 0.128 38.566 38.487 -0.081 0.000 1.460 52 N HN -0.141 nan 8.380 nan 0.000 0.538 53 I N 0.920 121.346 120.570 -0.241 0.000 2.163 53 I HA -0.111 4.049 4.170 -0.017 0.000 0.243 53 I C -0.693 175.081 176.117 -0.571 0.000 1.085 53 I CA 1.309 62.339 61.300 -0.450 0.000 1.347 53 I CB -1.825 35.867 38.000 -0.513 0.000 1.044 53 I HN 0.249 nan 8.210 nan 0.000 0.408 54 P HA -0.211 nan 4.420 nan 0.000 0.216 54 P C 1.675 178.939 177.300 -0.060 0.000 1.150 54 P CA 1.744 64.744 63.100 -0.167 0.000 0.843 54 P CB -0.122 31.515 31.700 -0.104 0.000 0.787 55 K N -0.878 119.467 120.400 -0.092 0.000 2.296 55 K HA 0.004 4.314 4.320 -0.017 0.000 0.200 55 K C 1.926 178.514 176.600 -0.021 0.000 1.048 55 K CA 1.066 57.330 56.287 -0.037 0.000 0.966 55 K CB -0.224 32.248 32.500 -0.046 0.000 0.754 55 K HN -0.070 nan 8.250 nan 0.000 0.466 56 S N 0.437 116.096 115.700 -0.068 0.000 2.357 56 S HA -0.028 4.432 4.470 -0.017 0.000 0.221 56 S C 1.428 176.110 174.600 0.138 0.000 1.031 56 S CA 0.762 58.950 58.200 -0.020 0.000 0.982 56 S CB -0.286 62.862 63.200 -0.086 0.000 0.853 56 S HN 0.234 nan 8.310 nan 0.000 0.458 57 F N 2.463 122.457 119.950 0.074 0.000 2.065 57 F HA -0.140 4.378 4.527 -0.016 0.000 0.298 57 F C 2.848 178.631 175.800 -0.029 0.000 1.112 57 F CA 1.052 59.163 58.000 0.186 0.000 1.212 57 F CB -1.838 37.291 39.000 0.214 0.000 0.975 57 F HN 0.156 nan 8.300 nan 0.000 0.476 58 T N -0.001 114.609 114.554 0.093 0.000 2.720 58 T HA -0.232 4.108 4.350 -0.017 0.000 0.268 58 T C 2.240 176.857 174.700 -0.139 0.000 1.037 58 T CA 1.546 63.535 62.100 -0.185 0.000 1.144 58 T CB -0.253 68.674 68.868 0.099 0.000 0.864 58 T HN 0.171 nan 8.240 nan 0.000 0.444 59 R N 0.664 121.137 120.500 -0.046 0.000 2.066 59 R HA 0.019 4.348 4.340 -0.017 0.000 0.232 59 R C 2.395 178.632 176.300 -0.104 0.000 1.131 59 R CA 1.132 57.201 56.100 -0.051 0.000 0.955 59 R CB -0.495 29.794 30.300 -0.018 0.000 0.851 59 R HN 0.377 nan 8.270 nan 0.000 0.432 60 L N 0.555 121.685 121.223 -0.155 0.000 2.131 60 L HA -0.126 4.204 4.340 -0.017 0.000 0.210 60 L C 2.623 179.189 176.870 -0.506 0.000 1.092 60 L CA 1.310 55.917 54.840 -0.389 0.000 0.759 60 L CB -0.423 41.141 42.059 -0.825 0.000 0.903 60 L HN 0.288 nan 8.230 nan 0.000 0.435 61 A N -0.950 121.663 122.820 -0.346 0.000 2.066 61 A HA -0.138 4.172 4.320 -0.017 0.000 0.218 61 A C 2.206 179.750 177.584 -0.067 0.000 1.157 61 A CA 0.831 52.798 52.037 -0.117 0.000 0.670 61 A CB -0.150 18.725 19.000 -0.208 0.000 0.804 61 A HN 0.381 nan 8.150 nan 0.000 0.453 62 Q N -0.373 119.366 119.800 -0.102 0.000 2.123 62 Q HA -0.085 4.245 4.340 -0.017 0.000 0.199 62 Q C 2.073 177.995 176.000 -0.131 0.000 0.966 62 Q CA 1.474 57.233 55.803 -0.074 0.000 0.845 62 Q CB -0.374 28.325 28.738 -0.066 0.000 0.907 62 Q HN 0.743 nan 8.270 nan 0.000 0.439 63 R N -0.837 119.528 120.500 -0.225 0.000 2.153 63 R HA 0.001 4.331 4.340 -0.017 0.000 0.218 63 R C 0.715 176.614 176.300 -0.668 0.000 1.072 63 R CA 0.853 56.655 56.100 -0.497 0.000 0.990 63 R CB 0.267 30.162 30.300 -0.677 0.000 0.889 63 R HN 0.146 nan 8.270 nan 0.000 0.452 64 F N -1.342 118.531 119.950 -0.130 0.000 2.856 64 F HA 0.389 4.905 4.527 -0.017 0.000 0.338 64 F C 0.781 176.597 175.800 0.027 0.000 1.100 64 F CA 0.321 58.279 58.000 -0.071 0.000 1.150 64 F CB 1.382 40.293 39.000 -0.148 0.000 1.101 64 F HN 0.176 nan 8.300 nan 0.000 0.548 65 G N 1.710 110.616 108.800 0.176 0.000 2.698 65 G HA2 -0.192 3.757 3.960 -0.017 0.000 0.225 65 G HA3 -0.192 3.757 3.960 -0.017 0.000 0.225 65 G C -2.068 173.006 174.900 0.289 0.000 1.345 65 G CA -0.359 44.859 45.100 0.196 0.000 0.871 65 G HN -0.037 nan 8.290 nan 0.000 0.540 66 P HA 0.134 nan 4.420 nan 0.000 0.225 66 P C 0.580 177.984 177.300 0.172 0.000 1.156 66 P CA 1.328 64.580 63.100 0.253 0.000 0.787 66 P CB 0.146 31.971 31.700 0.208 0.000 0.802 67 V N 1.797 121.811 119.914 0.166 0.000 2.444 67 V HA 0.468 4.578 4.120 -0.017 0.000 0.294 67 V C -0.299 175.777 176.094 -0.030 0.000 1.022 67 V CA -0.724 61.563 62.300 -0.021 0.000 0.850 67 V CB 0.933 32.816 31.823 0.100 0.000 0.992 67 V HN 0.023 nan 8.190 nan 0.000 0.426 68 F N 1.130 120.934 119.950 -0.242 0.000 2.626 68 F HA 0.860 5.377 4.527 -0.017 0.000 0.311 68 F C -0.289 175.291 175.800 -0.367 0.000 1.088 68 F CA -0.822 56.996 58.000 -0.304 0.000 0.949 68 F CB 1.564 40.404 39.000 -0.266 0.000 1.322 68 F HN 0.252 nan 8.300 nan 0.000 0.461 69 T N 3.253 117.726 114.554 -0.135 0.000 2.875 69 T HA 0.693 5.033 4.350 -0.017 0.000 0.284 69 T C -1.322 173.297 174.700 -0.135 0.000 0.995 69 T CA -0.368 61.592 62.100 -0.233 0.000 1.060 69 T CB 1.433 70.163 68.868 -0.229 0.000 0.967 69 T HN 0.548 nan 8.240 nan 0.000 0.476 70 L N 2.631 123.702 121.223 -0.252 0.000 2.422 70 L HA 0.497 4.827 4.340 -0.017 0.000 0.264 70 L C -1.619 175.054 176.870 -0.328 0.000 0.984 70 L CA -0.795 53.971 54.840 -0.123 0.000 0.819 70 L CB 1.722 43.765 42.059 -0.028 0.000 1.330 70 L HN 0.657 nan 8.230 nan 0.000 0.410 71 Y N 3.043 123.325 120.300 -0.030 0.000 2.331 71 Y HA 0.593 5.132 4.550 -0.017 0.000 0.338 71 Y C -0.108 175.768 175.900 -0.039 0.000 0.976 71 Y CA -0.923 57.151 58.100 -0.043 0.000 1.137 71 Y CB 1.612 40.053 38.460 -0.031 0.000 1.172 71 Y HN 0.184 nan 8.280 nan 0.000 0.478 72 V N 3.941 123.859 119.914 0.007 0.000 2.304 72 V HA 0.635 4.745 4.120 -0.017 0.000 0.278 72 V C 0.717 176.646 176.094 -0.276 0.000 1.018 72 V CA -0.331 61.940 62.300 -0.049 0.000 0.814 72 V CB 0.288 32.081 31.823 -0.051 0.000 1.021 72 V HN 1.134 nan 8.190 nan 0.000 0.440 73 G N 5.261 113.897 108.800 -0.273 0.000 2.611 73 G HA2 -0.337 3.613 3.960 -0.017 0.000 0.301 73 G HA3 -0.337 3.613 3.960 -0.017 0.000 0.301 73 G C 1.190 175.992 174.900 -0.163 0.000 1.233 73 G CA 0.750 45.550 45.100 -0.501 0.000 0.993 73 G HN 1.194 nan 8.290 nan 0.000 0.553 74 S N 0.610 116.207 115.700 -0.172 0.000 2.428 74 S HA 0.056 4.516 4.470 -0.017 0.000 0.230 74 S C 1.072 175.674 174.600 0.004 0.000 1.014 74 S CA 1.730 59.919 58.200 -0.019 0.000 0.957 74 S CB -0.163 63.030 63.200 -0.012 0.000 0.784 74 S HN 0.935 nan 8.310 nan 0.000 0.499 75 Q N 2.203 121.944 119.800 -0.098 0.000 2.293 75 Q HA 0.287 4.617 4.340 -0.017 0.000 0.263 75 Q C -0.280 175.638 176.000 -0.137 0.000 1.002 75 Q CA -0.076 55.661 55.803 -0.110 0.000 0.910 75 Q CB 0.862 29.506 28.738 -0.156 0.000 1.185 75 Q HN 0.476 nan 8.270 nan 0.000 0.401 76 R N 4.205 124.591 120.500 -0.189 0.000 2.312 76 R HA 0.550 4.880 4.340 -0.017 0.000 0.311 76 R C -0.428 175.661 176.300 -0.352 0.000 1.004 76 R CA -0.196 55.656 56.100 -0.414 0.000 0.902 76 R CB 0.672 30.689 30.300 -0.473 0.000 1.073 76 R HN 0.804 nan 8.270 nan 0.000 0.457 77 M N 2.153 121.509 119.600 -0.407 0.000 2.518 77 M HA 0.485 4.955 4.480 -0.017 0.000 0.300 77 M C -1.492 174.538 176.300 -0.451 0.000 1.175 77 M CA -1.201 53.877 55.300 -0.369 0.000 0.890 77 M CB 2.380 34.804 32.600 -0.293 0.000 1.710 77 M HN 0.176 nan 8.290 nan 0.000 0.453 78 V N 2.580 122.191 119.914 -0.505 0.000 2.459 78 V HA 0.560 4.669 4.120 -0.017 0.000 0.295 78 V C -0.329 175.310 176.094 -0.758 0.000 1.029 78 V CA -0.740 61.192 62.300 -0.612 0.000 0.874 78 V CB 1.765 33.236 31.823 -0.586 0.000 0.985 78 V HN 0.748 nan 8.190 nan 0.000 0.438 79 V N 5.870 125.174 119.914 -1.017 0.000 2.398 79 V HA 0.486 4.596 4.120 -0.017 0.000 0.286 79 V C -0.082 175.460 176.094 -0.919 0.000 1.026 79 V CA -0.481 61.124 62.300 -1.158 0.000 0.868 79 V CB 1.510 32.239 31.823 -1.825 0.000 0.982 79 V HN 0.824 nan 8.190 nan 0.000 0.443 80 M N 5.092 124.318 119.600 -0.623 0.000 2.180 80 M HA 0.459 4.929 4.480 -0.017 0.000 0.350 80 M C -0.428 175.754 176.300 -0.197 0.000 1.125 80 M CA 0.133 55.212 55.300 -0.368 0.000 1.031 80 M CB 0.748 33.147 32.600 -0.336 0.000 1.623 80 M HN 0.659 nan 8.290 nan 0.000 0.451 81 H N 1.605 120.594 119.070 -0.134 0.000 2.600 81 H HA 0.702 5.248 4.556 -0.017 0.000 0.357 81 H C -0.142 175.221 175.328 0.059 0.000 1.106 81 H CA 0.351 56.394 56.048 -0.008 0.000 1.193 81 H CB 1.600 31.426 29.762 0.107 0.000 1.594 81 H HN 0.812 nan 8.280 nan 0.000 0.526 82 G N 2.893 111.563 108.800 -0.216 0.000 2.712 82 G HA2 -0.317 3.633 3.960 -0.017 0.000 0.686 82 G HA3 -0.317 3.633 3.960 -0.017 0.000 0.686 82 G C -0.165 174.769 174.900 0.057 0.000 1.321 82 G CA 0.210 45.311 45.100 0.003 0.000 0.813 82 G HN 0.737 nan 8.290 nan 0.000 0.599 83 Y N 1.004 121.286 120.300 -0.031 0.000 2.263 83 Y HA 0.067 4.607 4.550 -0.017 0.000 0.292 83 Y C 2.659 178.508 175.900 -0.085 0.000 1.130 83 Y CA 2.396 60.426 58.100 -0.116 0.000 1.179 83 Y CB -0.135 38.146 38.460 -0.298 0.000 0.998 83 Y HN 0.729 nan 8.280 nan 0.000 0.532 84 K N 0.501 120.901 120.400 -0.000 0.000 1.978 84 K HA -0.209 4.101 4.320 -0.017 0.000 0.214 84 K C 2.353 178.910 176.600 -0.072 0.000 1.049 84 K CA 1.610 57.850 56.287 -0.078 0.000 0.939 84 K CB -0.591 31.952 32.500 0.071 0.000 0.721 84 K HN 0.388 nan 8.250 nan 0.000 0.441 85 A N 0.582 123.422 122.820 0.034 0.000 1.917 85 A HA -0.155 4.155 4.320 -0.017 0.000 0.219 85 A C 2.283 179.889 177.584 0.038 0.000 1.182 85 A CA 1.971 54.077 52.037 0.114 0.000 0.633 85 A CB -0.787 18.299 19.000 0.143 0.000 0.819 85 A HN 0.221 nan 8.150 nan 0.000 0.448 86 V N -0.021 119.844 119.914 -0.082 0.000 2.270 86 V HA -0.267 3.842 4.120 -0.017 0.000 0.245 86 V C 2.495 178.499 176.094 -0.150 0.000 1.043 86 V CA 2.316 64.534 62.300 -0.137 0.000 1.014 86 V CB -0.685 31.052 31.823 -0.144 0.000 0.645 86 V HN 0.601 nan 8.190 nan 0.000 0.447 87 K N 0.002 120.225 120.400 -0.294 0.000 2.015 87 K HA -0.282 4.028 4.320 -0.017 0.000 0.216 87 K C 2.196 178.760 176.600 -0.059 0.000 1.052 87 K CA 2.340 58.460 56.287 -0.277 0.000 0.937 87 K CB -0.256 31.902 32.500 -0.570 0.000 0.719 87 K HN 0.568 nan 8.250 nan 0.000 0.446 88 E N -0.478 119.734 120.200 0.020 0.000 2.130 88 E HA -0.224 4.116 4.350 -0.017 0.000 0.196 88 E C 1.878 178.745 176.600 0.445 0.000 0.998 88 E CA 1.217 57.746 56.400 0.215 0.000 0.806 88 E CB -0.111 29.754 29.700 0.274 0.000 0.738 88 E HN 0.414 nan 8.360 nan 0.000 0.459 89 A N 0.489 123.535 122.820 0.376 0.000 1.970 89 A HA -0.084 4.226 4.320 -0.017 0.000 0.216 89 A C 1.984 179.761 177.584 0.322 0.000 1.170 89 A CA 0.791 53.073 52.037 0.408 0.000 0.645 89 A CB -0.010 18.969 19.000 -0.034 0.000 0.816 89 A HN 0.083 nan 8.150 nan 0.000 0.447 90 L N -1.068 120.229 121.223 0.123 0.000 2.249 90 L HA 0.234 4.564 4.340 -0.017 0.000 0.207 90 L C 1.982 178.914 176.870 0.103 0.000 1.090 90 L CA 1.204 56.086 54.840 0.071 0.000 0.802 90 L CB -0.497 41.546 42.059 -0.026 0.000 0.947 90 L HN 0.327 nan 8.230 nan 0.000 0.453 91 L N -1.679 119.597 121.223 0.089 0.000 2.609 91 L HA 0.095 4.425 4.340 -0.017 0.000 0.230 91 L C 1.276 178.165 176.870 0.031 0.000 1.087 91 L CA 0.077 54.950 54.840 0.054 0.000 0.874 91 L CB 0.267 42.338 42.059 0.020 0.000 1.114 91 L HN 0.133 nan 8.230 nan 0.000 0.488 92 D N -0.624 119.808 120.400 0.053 0.000 2.414 92 D HA -0.017 4.613 4.640 -0.017 0.000 0.237 92 D C 0.586 176.751 176.300 -0.226 0.000 0.975 92 D CA 1.002 54.934 54.000 -0.113 0.000 0.917 92 D CB 0.070 40.765 40.800 -0.176 0.000 1.061 92 D HN 0.160 nan 8.370 nan 0.000 0.480 93 Y N 1.779 122.065 120.300 -0.024 0.000 2.928 93 Y HA 0.204 4.744 4.550 -0.017 0.000 0.390 93 Y C 1.431 177.247 175.900 -0.140 0.000 1.101 93 Y CA -0.545 57.435 58.100 -0.200 0.000 1.777 93 Y CB -0.059 38.072 38.460 -0.548 0.000 1.720 93 Y HN -0.066 nan 8.280 nan 0.000 0.484 94 K N -1.145 119.293 120.400 0.065 0.000 2.097 94 K HA -0.157 4.153 4.320 -0.017 0.000 0.206 94 K C 0.746 177.406 176.600 0.100 0.000 1.049 94 K CA 1.877 58.228 56.287 0.107 0.000 0.933 94 K CB 0.084 32.638 32.500 0.090 0.000 0.717 94 K HN 0.249 nan 8.250 nan 0.000 0.442 95 D N 0.609 121.035 120.400 0.044 0.000 2.333 95 D HA -0.026 4.604 4.640 -0.017 0.000 0.208 95 D C 1.339 177.647 176.300 0.013 0.000 0.984 95 D CA 0.667 54.699 54.000 0.053 0.000 0.873 95 D CB 0.339 41.167 40.800 0.046 0.000 0.935 95 D HN 0.309 nan 8.370 nan 0.000 0.521 96 E N -0.129 120.026 120.200 -0.076 0.000 2.076 96 E HA -0.042 4.297 4.350 -0.017 0.000 0.190 96 E C 0.715 177.266 176.600 -0.082 0.000 0.979 96 E CA 0.680 56.968 56.400 -0.187 0.000 0.807 96 E CB -0.060 29.398 29.700 -0.403 0.000 0.761 96 E HN 0.173 nan 8.360 nan 0.000 0.454 97 F N 0.236 120.236 119.950 0.083 0.000 2.750 97 F HA 0.241 4.758 4.527 -0.017 0.000 0.297 97 F C 0.838 176.705 175.800 0.113 0.000 1.138 97 F CA -0.580 57.452 58.000 0.053 0.000 1.346 97 F CB -0.228 38.776 39.000 0.007 0.000 0.965 97 F HN -0.102 nan 8.300 nan 0.000 0.514 98 S N -1.685 114.109 115.700 0.157 0.000 2.572 98 S HA 0.355 4.815 4.470 -0.017 0.000 0.228 98 S C 1.122 175.520 174.600 -0.337 0.000 0.963 98 S CA -0.232 57.946 58.200 -0.037 0.000 0.939 98 S CB -0.252 62.980 63.200 0.053 0.000 0.804 98 S HN 0.211 nan 8.310 nan 0.000 0.480 99 G N 1.398 110.073 108.800 -0.208 0.000 2.667 99 G HA2 0.450 4.400 3.960 -0.017 0.000 0.250 99 G HA3 0.450 4.400 3.960 -0.017 0.000 0.250 99 G C -0.398 174.269 174.900 -0.388 0.000 1.212 99 G CA -0.794 44.131 45.100 -0.291 0.000 0.874 99 G HN 0.409 nan 8.290 nan 0.000 0.561 100 R N 0.186 120.475 120.500 -0.351 0.000 2.337 100 R HA 0.508 4.838 4.340 -0.017 0.000 0.319 100 R C 0.579 176.795 176.300 -0.139 0.000 0.954 100 R CA -0.137 55.783 56.100 -0.301 0.000 0.840 100 R CB 0.593 30.700 30.300 -0.322 0.000 1.164 100 R HN 0.721 nan 8.270 nan 0.000 0.472 101 G N 2.597 111.336 108.800 -0.101 0.000 2.559 101 G HA2 -0.033 3.917 3.960 -0.017 0.000 0.235 101 G HA3 -0.033 3.917 3.960 -0.017 0.000 0.235 101 G C -0.433 174.473 174.900 0.011 0.000 1.266 101 G CA -0.268 44.804 45.100 -0.047 0.000 0.847 101 G HN 0.741 nan 8.290 nan 0.000 0.583 102 D N -0.590 119.821 120.400 0.017 0.000 2.361 102 D HA 0.251 4.881 4.640 -0.017 0.000 0.239 102 D C -0.147 176.176 176.300 0.038 0.000 1.200 102 D CA -0.171 53.861 54.000 0.053 0.000 0.915 102 D CB 0.839 41.671 40.800 0.052 0.000 1.170 102 D HN 0.082 nan 8.370 nan 0.000 0.444 103 L N 4.264 125.495 121.223 0.014 0.000 2.487 103 L HA 0.281 4.611 4.340 -0.017 0.000 0.261 103 L C -2.213 174.555 176.870 -0.170 0.000 1.223 103 L CA -1.580 53.269 54.840 0.016 0.000 0.883 103 L CB 1.132 43.328 42.059 0.228 0.000 1.065 103 L HN 0.274 nan 8.230 nan 0.000 0.488 104 P HA -0.206 nan 4.420 nan 0.000 0.218 104 P C 1.575 178.736 177.300 -0.233 0.000 1.154 104 P CA 2.425 65.137 63.100 -0.648 0.000 0.872 104 P CB 0.382 31.765 31.700 -0.529 0.000 0.790 105 A N -2.292 120.553 122.820 0.042 0.000 2.024 105 A HA -0.153 4.157 4.320 -0.017 0.000 0.220 105 A C 1.423 178.826 177.584 -0.301 0.000 1.164 105 A CA 1.370 53.401 52.037 -0.010 0.000 0.643 105 A CB -1.421 17.557 19.000 -0.038 0.000 0.806 105 A HN 0.180 nan 8.150 nan 0.000 0.451 106 F N -1.021 118.727 119.950 -0.336 0.000 2.923 106 F HA 0.284 4.802 4.527 -0.016 0.000 0.314 106 F C 1.368 177.024 175.800 -0.239 0.000 1.196 106 F CA -0.577 57.115 58.000 -0.512 0.000 1.320 106 F CB -0.290 37.995 39.000 -1.191 0.000 0.953 106 F HN 0.339 nan 8.300 nan 0.000 0.505 107 H N -0.551 118.541 119.070 0.037 0.000 2.387 107 H HA -0.152 4.394 4.556 -0.017 0.000 0.299 107 H C 2.332 177.734 175.328 0.123 0.000 1.090 107 H CA 0.937 57.032 56.048 0.078 0.000 1.332 107 H CB 0.359 30.156 29.762 0.058 0.000 1.386 107 H HN 0.365 nan 8.280 nan 0.000 0.516 108 A N 0.203 123.172 122.820 0.248 0.000 2.194 108 A HA -0.219 4.091 4.320 -0.017 0.000 0.220 108 A C 1.425 179.231 177.584 0.371 0.000 1.162 108 A CA 1.631 53.822 52.037 0.257 0.000 0.674 108 A CB -0.521 18.612 19.000 0.220 0.000 0.789 108 A HN 0.634 nan 8.150 nan 0.000 0.470 109 H N -2.692 116.498 119.070 0.199 0.000 2.885 109 H HA 0.140 4.686 4.556 -0.017 0.000 0.260 109 H C 0.585 176.064 175.328 0.252 0.000 0.985 109 H CA -0.515 55.684 56.048 0.252 0.000 1.210 109 H CB 0.323 30.290 29.762 0.342 0.000 1.466 109 H HN 0.341 nan 8.280 nan 0.000 0.493 110 R N 2.256 122.971 120.500 0.359 0.000 2.523 110 R HA -0.123 4.207 4.340 -0.017 0.000 0.281 110 R C -0.326 176.102 176.300 0.213 0.000 0.969 110 R CA 0.461 56.741 56.100 0.300 0.000 1.093 110 R CB -0.371 30.115 30.300 0.310 0.000 0.917 110 R HN 0.245 nan 8.270 nan 0.000 0.408 111 D N 1.714 122.228 120.400 0.191 0.000 2.772 111 D HA -0.225 4.405 4.640 -0.017 0.000 0.233 111 D C -0.592 175.788 176.300 0.134 0.000 1.143 111 D CA 1.279 55.359 54.000 0.134 0.000 0.700 111 D CB -0.581 40.273 40.800 0.091 0.000 1.076 111 D HN 0.592 nan 8.370 nan 0.000 0.430 112 R N -1.785 118.818 120.500 0.171 0.000 2.766 112 R HA 0.641 4.971 4.340 -0.017 0.000 0.270 112 R C 1.141 177.550 176.300 0.182 0.000 1.035 112 R CA -0.498 55.686 56.100 0.140 0.000 0.911 112 R CB 0.865 31.230 30.300 0.108 0.000 1.243 112 R HN 0.065 nan 8.270 nan 0.000 0.460 113 G N 0.752 109.639 108.800 0.144 0.000 2.634 113 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.309 113 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.309 113 G C 0.480 175.510 174.900 0.216 0.000 1.265 113 G CA 0.945 46.148 45.100 0.173 0.000 0.998 113 G HN 0.532 nan 8.290 nan 0.000 0.551 114 I N -0.633 120.076 120.570 0.231 0.000 3.650 114 I HA 0.248 4.408 4.170 -0.017 0.000 0.261 114 I C 2.639 178.848 176.117 0.153 0.000 1.154 114 I CA 0.262 61.723 61.300 0.267 0.000 1.418 114 I CB -0.441 37.675 38.000 0.194 0.000 1.539 114 I HN 0.422 nan 8.210 nan 0.000 0.449 115 I N 1.265 121.823 120.570 -0.020 0.000 2.118 115 I HA -0.279 3.881 4.170 -0.017 0.000 0.241 115 I C 1.409 177.173 176.117 -0.589 0.000 1.070 115 I CA 2.144 63.183 61.300 -0.434 0.000 1.327 115 I CB -0.277 37.234 38.000 -0.815 0.000 1.034 115 I HN 0.158 nan 8.210 nan 0.000 0.405 116 F N -0.126 119.862 119.950 0.063 0.000 2.708 116 F HA 0.261 4.778 4.527 -0.017 0.000 0.300 116 F C 0.642 176.471 175.800 0.048 0.000 1.118 116 F CA -0.495 57.529 58.000 0.039 0.000 1.307 116 F CB -0.348 38.703 39.000 0.086 0.000 0.986 116 F HN -0.040 nan 8.300 nan 0.000 0.522 117 N N 1.598 120.367 118.700 0.115 0.000 2.437 117 N HA 0.027 4.757 4.740 -0.017 0.000 0.243 117 N C 0.160 175.622 175.510 -0.080 0.000 1.041 117 N CA 0.266 53.377 53.050 0.103 0.000 0.940 117 N CB 0.411 39.030 38.487 0.220 0.000 1.133 117 N HN 0.047 nan 8.380 nan 0.000 0.506 118 N N 1.885 120.561 118.700 -0.041 0.000 2.214 118 N HA 0.233 4.963 4.740 -0.017 0.000 0.214 118 N C -0.015 175.480 175.510 -0.025 0.000 1.132 118 N CA -0.346 52.637 53.050 -0.112 0.000 0.856 118 N CB 0.365 38.810 38.487 -0.070 0.000 1.020 118 N HN 0.546 nan 8.380 nan 0.000 0.509 119 G N -0.504 108.326 108.800 0.050 0.000 2.537 119 G HA2 0.367 4.317 3.960 -0.017 0.000 0.323 119 G HA3 0.367 4.317 3.960 -0.017 0.000 0.323 119 G C -1.791 173.181 174.900 0.120 0.000 1.207 119 G CA -1.361 43.783 45.100 0.073 0.000 0.976 119 G HN -0.089 nan 8.290 nan 0.000 0.487 120 P HA -0.109 nan 4.420 nan 0.000 0.221 120 P C 1.682 179.036 177.300 0.091 0.000 1.141 120 P CA 1.652 64.806 63.100 0.090 0.000 0.794 120 P CB 0.087 31.818 31.700 0.050 0.000 0.764 121 T N -4.846 109.761 114.554 0.088 0.000 3.088 121 T HA -0.088 4.252 4.350 -0.017 0.000 0.259 121 T C 1.371 176.107 174.700 0.060 0.000 1.122 121 T CA 0.016 62.133 62.100 0.027 0.000 1.095 121 T CB -0.765 68.104 68.868 0.002 0.000 0.930 121 T HN 0.215 nan 8.240 nan 0.000 0.508 122 W N 2.690 123.972 121.300 -0.030 0.000 2.379 122 W HA 0.052 4.701 4.660 -0.017 0.000 0.307 122 W C 2.115 178.629 176.519 -0.008 0.000 1.200 122 W CA 0.810 58.146 57.345 -0.016 0.000 1.297 122 W CB -0.198 29.257 29.460 -0.009 0.000 1.140 122 W HN 0.094 nan 8.180 nan 0.000 0.507 123 K N 0.189 120.418 120.400 -0.286 0.000 1.991 123 K HA -0.233 4.077 4.320 -0.017 0.000 0.212 123 K C 1.742 178.084 176.600 -0.431 0.000 1.049 123 K CA 2.271 58.183 56.287 -0.625 0.000 0.932 123 K CB -0.574 31.779 32.500 -0.245 0.000 0.717 123 K HN 0.102 nan 8.250 nan 0.000 0.441 124 D N 0.398 120.669 120.400 -0.215 0.000 2.162 124 D HA -0.088 4.542 4.640 -0.017 0.000 0.203 124 D C 2.089 178.356 176.300 -0.055 0.000 0.967 124 D CA 0.965 54.900 54.000 -0.110 0.000 0.840 124 D CB -0.043 40.717 40.800 -0.067 0.000 0.972 124 D HN 0.306 nan 8.370 nan 0.000 0.482 125 I N 1.115 121.611 120.570 -0.123 0.000 2.163 125 I HA -0.268 3.891 4.170 -0.017 0.000 0.243 125 I C 2.774 178.903 176.117 0.020 0.000 1.085 125 I CA 0.997 62.283 61.300 -0.023 0.000 1.347 125 I CB -0.269 37.690 38.000 -0.069 0.000 1.044 125 I HN -0.075 nan 8.210 nan 0.000 0.408 126 R N 1.321 121.715 120.500 -0.177 0.000 2.080 126 R HA -0.244 4.086 4.340 -0.017 0.000 0.236 126 R C 2.529 178.765 176.300 -0.108 0.000 1.137 126 R CA 2.034 58.020 56.100 -0.190 0.000 0.943 126 R CB -0.314 29.700 30.300 -0.477 0.000 0.846 126 R HN 0.197 nan 8.270 nan 0.000 0.431 127 R N -0.535 119.881 120.500 -0.140 0.000 2.103 127 R HA -0.206 4.123 4.340 -0.017 0.000 0.242 127 R C 2.185 178.520 176.300 0.058 0.000 1.142 127 R CA 2.067 58.137 56.100 -0.051 0.000 0.960 127 R CB -0.546 29.721 30.300 -0.055 0.000 0.858 127 R HN 0.307 nan 8.270 nan 0.000 0.439 128 F N 0.928 120.872 119.950 -0.010 0.000 2.075 128 F HA -0.162 4.355 4.527 -0.017 0.000 0.297 128 F C 2.261 178.087 175.800 0.042 0.000 1.113 128 F CA 2.010 60.036 58.000 0.044 0.000 1.218 128 F CB -0.535 38.541 39.000 0.127 0.000 0.984 128 F HN -0.016 nan 8.300 nan 0.000 0.472 129 S N 1.055 116.811 115.700 0.094 0.000 2.374 129 S HA -0.224 4.236 4.470 -0.017 0.000 0.227 129 S C 2.175 176.721 174.600 -0.090 0.000 1.037 129 S CA 1.675 59.866 58.200 -0.015 0.000 1.024 129 S CB -0.671 62.577 63.200 0.080 0.000 0.861 129 S HN 0.383 nan 8.310 nan 0.000 0.456 130 L N 0.738 121.922 121.223 -0.065 0.000 1.994 130 L HA -0.139 4.191 4.340 -0.017 0.000 0.208 130 L C 2.750 179.563 176.870 -0.094 0.000 1.071 130 L CA 1.408 56.210 54.840 -0.064 0.000 0.745 130 L CB -1.359 40.670 42.059 -0.049 0.000 0.892 130 L HN 0.323 nan 8.230 nan 0.000 0.431 131 T N -0.723 113.753 114.554 -0.130 0.000 2.635 131 T HA -0.220 4.120 4.350 -0.017 0.000 0.267 131 T C 1.839 176.428 174.700 -0.186 0.000 1.040 131 T CA 2.171 64.181 62.100 -0.149 0.000 1.156 131 T CB -0.440 68.336 68.868 -0.154 0.000 0.863 131 T HN 0.409 nan 8.240 nan 0.000 0.430 132 T N 2.724 117.079 114.554 -0.332 0.000 2.665 132 T HA -0.075 4.265 4.350 -0.017 0.000 0.268 132 T C 2.027 176.736 174.700 0.015 0.000 1.035 132 T CA 1.184 63.148 62.100 -0.226 0.000 1.151 132 T CB -0.690 67.943 68.868 -0.391 0.000 0.862 132 T HN 0.254 nan 8.240 nan 0.000 0.438 133 L N 0.293 121.499 121.223 -0.028 0.000 2.042 133 L HA -0.138 4.192 4.340 -0.017 0.000 0.210 133 L C 2.984 179.884 176.870 0.051 0.000 1.076 133 L CA 1.134 55.992 54.840 0.029 0.000 0.749 133 L CB -0.518 41.536 42.059 -0.008 0.000 0.893 133 L HN 0.055 nan 8.230 nan 0.000 0.432 134 R N 0.291 120.791 120.500 0.001 0.000 2.083 134 R HA -0.120 4.210 4.340 -0.017 0.000 0.237 134 R C 2.012 178.306 176.300 -0.011 0.000 1.137 134 R CA 1.250 57.346 56.100 -0.008 0.000 0.951 134 R CB -1.345 28.937 30.300 -0.030 0.000 0.851 134 R HN 0.464 nan 8.270 nan 0.000 0.434 135 N N 0.276 118.957 118.700 -0.030 0.000 2.104 135 N HA -0.172 4.558 4.740 -0.017 0.000 0.190 135 N C 1.803 177.200 175.510 -0.189 0.000 1.024 135 N CA 1.282 54.265 53.050 -0.111 0.000 0.853 135 N CB -0.483 37.913 38.487 -0.150 0.000 1.008 135 N HN 0.330 nan 8.380 nan 0.000 0.424 136 Y N 0.946 121.222 120.300 -0.041 0.000 2.516 136 Y HA 0.140 4.680 4.550 -0.016 0.000 0.291 136 Y C 1.982 177.880 175.900 -0.004 0.000 1.131 136 Y CA 0.294 58.384 58.100 -0.017 0.000 1.281 136 Y CB -0.471 37.980 38.460 -0.015 0.000 1.013 136 Y HN -0.042 nan 8.280 nan 0.000 0.554 142 G N 0.725 109.543 108.800 0.030 0.000 2.479 142 G HA2 0.056 4.006 3.960 -0.017 0.000 0.275 142 G HA3 0.056 4.006 3.960 -0.017 0.000 0.275 142 G C 0.957 175.899 174.900 0.071 0.000 1.421 142 G CA -0.047 45.078 45.100 0.041 0.000 1.059 142 G HN 0.194 nan 8.290 nan 0.000 0.535 143 N N -0.478 118.266 118.700 0.073 0.000 2.142 143 N HA -0.102 4.628 4.740 -0.017 0.000 0.186 143 N C 2.025 177.592 175.510 0.095 0.000 1.023 143 N CA 1.229 54.333 53.050 0.090 0.000 0.852 143 N CB -0.379 38.155 38.487 0.079 0.000 0.998 143 N HN 0.751 nan 8.380 nan 0.000 0.424 144 E N 0.419 120.668 120.200 0.083 0.000 2.065 144 E HA -0.236 4.104 4.350 -0.017 0.000 0.201 144 E C 1.866 178.520 176.600 0.091 0.000 1.016 144 E CA 1.790 58.244 56.400 0.091 0.000 0.818 144 E CB -0.163 29.582 29.700 0.076 0.000 0.749 144 E HN 0.240 nan 8.360 nan 0.000 0.453 145 S N -0.142 115.605 115.700 0.078 0.000 2.368 145 S HA -0.187 4.273 4.470 -0.017 0.000 0.224 145 S C 2.105 176.759 174.600 0.089 0.000 1.029 145 S CA 1.346 59.588 58.200 0.070 0.000 0.988 145 S CB -0.336 62.896 63.200 0.053 0.000 0.838 145 S HN 0.336 nan 8.310 nan 0.000 0.462 146 R N 0.426 120.991 120.500 0.108 0.000 2.094 146 R HA -0.071 4.259 4.340 -0.017 0.000 0.239 146 R C 2.299 178.699 176.300 0.165 0.000 1.137 146 R CA 2.158 58.343 56.100 0.141 0.000 0.943 146 R CB -0.589 29.802 30.300 0.152 0.000 0.850 146 R HN 0.547 nan 8.270 nan 0.000 0.433 147 I N 0.698 121.360 120.570 0.153 0.000 2.163 147 I HA -0.318 3.842 4.170 -0.017 0.000 0.243 147 I C 2.613 178.822 176.117 0.154 0.000 1.085 147 I CA 1.535 62.933 61.300 0.164 0.000 1.347 147 I CB -0.377 37.711 38.000 0.147 0.000 1.044 147 I HN 0.386 nan 8.210 nan 0.000 0.408 148 Q N 0.076 119.948 119.800 0.121 0.000 2.135 148 Q HA -0.208 4.122 4.340 -0.017 0.000 0.204 148 Q C 2.388 178.436 176.000 0.081 0.000 0.981 148 Q CA 1.287 57.146 55.803 0.094 0.000 0.856 148 Q CB -0.035 28.747 28.738 0.073 0.000 0.902 148 Q HN 0.312 nan 8.270 nan 0.000 0.425 149 R N 0.385 120.938 120.500 0.087 0.000 2.090 149 R HA -0.088 4.242 4.340 -0.017 0.000 0.228 149 R C 1.960 178.342 176.300 0.136 0.000 1.110 149 R CA 1.039 57.171 56.100 0.053 0.000 0.973 149 R CB -0.409 29.924 30.300 0.054 0.000 0.869 149 R HN 0.224 nan 8.270 nan 0.000 0.440 150 E N 0.865 121.230 120.200 0.275 0.000 2.085 150 E HA -0.088 4.252 4.350 -0.017 0.000 0.194 150 E C 1.729 178.521 176.600 0.320 0.000 0.994 150 E CA 1.584 58.248 56.400 0.439 0.000 0.801 150 E CB -0.265 29.692 29.700 0.429 0.000 0.743 150 E HN 0.255 nan 8.360 nan 0.000 0.453 151 A N 0.717 123.654 122.820 0.196 0.000 1.986 151 A HA -0.284 4.026 4.320 -0.017 0.000 0.220 151 A C 2.243 179.854 177.584 0.046 0.000 1.171 151 A CA 1.976 54.090 52.037 0.129 0.000 0.640 151 A CB -1.107 17.945 19.000 0.088 0.000 0.811 151 A HN 0.611 nan 8.150 nan 0.000 0.451 152 H N -1.354 117.640 119.070 -0.126 0.000 2.353 152 H HA -0.159 4.387 4.556 -0.016 0.000 0.300 152 H C 1.655 176.804 175.328 -0.298 0.000 1.090 152 H CA 2.080 57.959 56.048 -0.282 0.000 1.327 152 H CB -0.251 29.242 29.762 -0.448 0.000 1.383 152 H HN 0.488 nan 8.280 nan 0.000 0.508 153 F N 0.275 120.184 119.950 -0.067 0.000 2.293 153 F HA -0.061 4.456 4.527 -0.017 0.000 0.297 153 F C 2.566 178.187 175.800 -0.298 0.000 1.089 153 F CA 0.442 58.286 58.000 -0.260 0.000 1.377 153 F CB -0.680 38.245 39.000 -0.124 0.000 1.051 153 F HN 0.143 nan 8.300 nan 0.000 0.511 154 L N 0.303 121.647 121.223 0.202 0.000 1.994 154 L HA -0.164 4.166 4.340 -0.017 0.000 0.208 154 L C 2.073 178.986 176.870 0.071 0.000 1.071 154 L CA 1.806 56.806 54.840 0.266 0.000 0.745 154 L CB -0.901 41.334 42.059 0.292 0.000 0.892 154 L HN 0.106 nan 8.230 nan 0.000 0.431 155 L N -0.669 120.553 121.223 -0.002 0.000 2.079 155 L HA -0.232 4.098 4.340 -0.017 0.000 0.210 155 L C 2.571 179.434 176.870 -0.012 0.000 1.081 155 L CA 1.601 56.452 54.840 0.018 0.000 0.752 155 L CB -0.698 41.297 42.059 -0.106 0.000 0.896 155 L HN 0.459 nan 8.230 nan 0.000 0.433 156 E N 0.412 120.510 120.200 -0.170 0.000 2.023 156 E HA -0.275 4.065 4.350 -0.017 0.000 0.196 156 E C 2.262 178.799 176.600 -0.105 0.000 1.003 156 E CA 1.432 57.733 56.400 -0.166 0.000 0.809 156 E CB -0.064 29.474 29.700 -0.269 0.000 0.755 156 E HN 0.455 nan 8.360 nan 0.000 0.449 157 A N 0.940 123.676 122.820 -0.140 0.000 1.908 157 A HA -0.194 4.116 4.320 -0.017 0.000 0.218 157 A C 2.224 179.712 177.584 -0.160 0.000 1.181 157 A CA 1.274 53.249 52.037 -0.104 0.000 0.627 157 A CB -0.720 18.289 19.000 0.014 0.000 0.818 157 A HN 0.291 nan 8.150 nan 0.000 0.445 158 L N -1.670 119.437 121.223 -0.194 0.000 1.994 158 L HA -0.204 4.126 4.340 -0.017 0.000 0.208 158 L C 2.819 179.500 176.870 -0.316 0.000 1.071 158 L CA 1.824 56.404 54.840 -0.433 0.000 0.745 158 L CB -0.442 41.216 42.059 -0.668 0.000 0.892 158 L HN 0.329 nan 8.230 nan 0.000 0.431 159 R N 0.494 121.020 120.500 0.042 0.000 2.096 159 R HA -0.233 4.097 4.340 -0.017 0.000 0.240 159 R C 2.161 178.482 176.300 0.036 0.000 1.139 159 R CA 1.606 57.834 56.100 0.214 0.000 0.952 159 R CB -0.201 30.214 30.300 0.193 0.000 0.854 159 R HN 0.027 nan 8.270 nan 0.000 0.436 160 K N -0.506 119.871 120.400 -0.038 0.000 2.519 160 K HA -0.079 4.231 4.320 -0.017 0.000 0.196 160 K C 1.284 177.825 176.600 -0.097 0.000 1.041 160 K CA 1.548 57.802 56.287 -0.054 0.000 0.954 160 K CB 0.033 32.497 32.500 -0.060 0.000 0.774 160 K HN 0.454 nan 8.250 nan 0.000 0.480 161 T N -3.275 111.164 114.554 -0.190 0.000 3.088 161 T HA -0.032 4.308 4.350 -0.017 0.000 0.259 161 T C 0.556 175.217 174.700 -0.065 0.000 1.122 161 T CA 0.152 62.115 62.100 -0.229 0.000 1.095 161 T CB -0.035 68.468 68.868 -0.608 0.000 0.930 161 T HN 0.157 nan 8.240 nan 0.000 0.508 162 Q N 0.465 120.259 119.800 -0.010 0.000 2.475 162 Q HA -0.144 4.186 4.340 -0.017 0.000 0.280 162 Q C 1.174 177.221 176.000 0.079 0.000 1.234 162 Q CA 1.138 56.970 55.803 0.048 0.000 0.873 162 Q CB -2.078 26.682 28.738 0.037 0.000 1.256 162 Q HN 1.181 nan 8.270 nan 0.000 0.475 163 G N -1.456 107.409 108.800 0.107 0.000 2.186 163 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.266 163 G HA3 -0.369 3.581 3.960 -0.017 0.000 0.266 163 G C 0.024 175.008 174.900 0.141 0.000 0.982 163 G CA 0.650 45.836 45.100 0.143 0.000 0.670 163 G HN 0.427 nan 8.290 nan 0.000 0.533 164 Q N 0.260 120.137 119.800 0.130 0.000 2.312 164 Q HA 0.422 4.751 4.340 -0.017 0.000 0.236 164 Q C -2.189 173.953 176.000 0.237 0.000 0.965 164 Q CA -2.239 53.648 55.803 0.141 0.000 0.894 164 Q CB 0.213 29.013 28.738 0.103 0.000 1.225 164 Q HN 0.175 nan 8.270 nan 0.000 0.478 165 P HA 0.017 nan 4.420 nan 0.000 0.264 165 P C -1.014 176.443 177.300 0.261 0.000 1.193 165 P CA 0.505 63.704 63.100 0.164 0.000 0.763 165 P CB 0.024 31.773 31.700 0.081 0.000 0.810 166 F N -0.015 119.933 119.950 -0.004 0.000 2.645 166 F HA 0.582 5.098 4.527 -0.019 0.000 0.310 166 F C -0.798 174.963 175.800 -0.065 0.000 1.102 166 F CA -1.491 56.496 58.000 -0.022 0.000 0.952 166 F CB 1.275 40.264 39.000 -0.018 0.000 1.326 166 F HN 0.016 nan 8.300 nan 0.000 0.456 167 D N 3.300 123.682 120.400 -0.029 0.000 2.316 167 D HA 0.317 4.947 4.640 -0.017 0.000 0.245 167 D C -1.600 174.620 176.300 -0.133 0.000 1.171 167 D CA -2.585 51.286 54.000 -0.214 0.000 0.856 167 D CB 1.677 42.408 40.800 -0.116 0.000 1.090 167 D HN 0.321 nan 8.370 nan 0.000 0.476 168 P HA -0.107 nan 4.420 nan 0.000 0.221 168 P C 1.202 178.405 177.300 -0.161 0.000 1.150 168 P CA 0.717 63.731 63.100 -0.143 0.000 0.800 168 P CB 0.128 31.661 31.700 -0.278 0.000 0.787 169 T N 0.404 114.745 114.554 -0.356 0.000 2.602 169 T HA -0.216 4.123 4.350 -0.017 0.000 0.264 169 T C 1.023 175.369 174.700 -0.590 0.000 1.085 169 T CA 1.738 63.489 62.100 -0.582 0.000 1.164 169 T CB -1.077 67.242 68.868 -0.915 0.000 0.860 169 T HN 0.187 nan 8.240 nan 0.000 0.442 170 F N -0.073 119.834 119.950 -0.071 0.000 2.684 170 F HA 0.497 5.013 4.527 -0.019 0.000 0.298 170 F C 1.334 177.079 175.800 -0.092 0.000 1.120 170 F CA -0.474 57.456 58.000 -0.117 0.000 1.332 170 F CB 0.011 38.941 39.000 -0.117 0.000 0.986 170 F HN 0.057 nan 8.300 nan 0.000 0.524 171 L N -0.497 120.779 121.223 0.088 0.000 2.471 171 L HA 0.047 4.377 4.340 -0.017 0.000 0.186 171 L C 2.237 179.131 176.870 0.041 0.000 1.191 171 L CA 0.361 55.265 54.840 0.107 0.000 0.835 171 L CB -0.165 42.005 42.059 0.185 0.000 1.092 171 L HN -0.096 nan 8.230 nan 0.000 0.495 172 I N 1.083 121.693 120.570 0.067 0.000 2.147 172 I HA -0.313 3.847 4.170 -0.017 0.000 0.245 172 I C 2.549 178.653 176.117 -0.022 0.000 1.059 172 I CA 1.955 63.280 61.300 0.041 0.000 1.320 172 I CB -2.236 35.779 38.000 0.025 0.000 1.021 172 I HN 0.487 nan 8.210 nan 0.000 0.415 173 G N -0.212 108.536 108.800 -0.087 0.000 2.450 173 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.220 173 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.220 173 G C 1.811 176.622 174.900 -0.148 0.000 1.130 173 G CA 1.004 46.038 45.100 -0.109 0.000 0.760 173 G HN 0.473 nan 8.290 nan 0.000 0.557 174 C N 0.957 120.084 119.300 -0.289 0.000 2.403 174 C HA 0.084 4.534 4.460 -0.017 0.000 0.277 174 C C 3.494 178.458 174.990 -0.043 0.000 1.248 174 C CA 0.767 59.552 59.018 -0.389 0.000 1.762 174 C CB -1.101 25.953 27.740 -1.142 0.000 2.014 174 C HN 0.588 nan 8.230 nan 0.000 0.486 175 A N 1.857 124.686 122.820 0.015 0.000 1.858 175 A HA -0.088 4.222 4.320 -0.017 0.000 0.216 175 A C 0.338 178.049 177.584 0.213 0.000 1.190 175 A CA 2.026 54.191 52.037 0.213 0.000 0.617 175 A CB -1.858 17.281 19.000 0.231 0.000 0.827 175 A HN 0.484 nan 8.150 nan 0.000 0.443 176 P HA -0.067 nan 4.420 nan 0.000 0.221 176 P C 1.746 179.163 177.300 0.195 0.000 1.150 176 P CA 0.987 64.175 63.100 0.148 0.000 0.800 176 P CB -0.365 31.384 31.700 0.082 0.000 0.787 177 C N -0.304 119.113 119.300 0.194 0.000 2.436 177 C HA -0.090 4.360 4.460 -0.017 0.000 0.277 177 C C 2.603 177.918 174.990 0.543 0.000 1.241 177 C CA 1.142 60.345 59.018 0.308 0.000 1.721 177 C CB -1.957 25.842 27.740 0.098 0.000 2.043 177 C HN 0.175 nan 8.230 nan 0.000 0.472 178 N N 0.567 119.600 118.700 0.555 0.000 2.061 178 N HA -0.135 4.595 4.740 -0.017 0.000 0.193 178 N C 1.702 177.456 175.510 0.407 0.000 1.030 178 N CA 1.814 55.143 53.050 0.464 0.000 0.856 178 N CB -0.724 37.974 38.487 0.352 0.000 1.023 178 N HN 0.429 nan 8.380 nan 0.000 0.424 179 V N 1.306 121.430 119.914 0.349 0.000 2.255 179 V HA -0.205 3.905 4.120 -0.017 0.000 0.247 179 V C 2.299 178.536 176.094 0.238 0.000 1.051 179 V CA 1.281 63.749 62.300 0.280 0.000 1.018 179 V CB -0.436 31.526 31.823 0.231 0.000 0.641 179 V HN 0.218 nan 8.190 nan 0.000 0.445 180 I N 0.462 121.183 120.570 0.252 0.000 2.614 180 I HA -0.116 4.044 4.170 -0.017 0.000 0.258 180 I C 2.226 178.455 176.117 0.186 0.000 1.189 180 I CA 1.480 62.903 61.300 0.204 0.000 1.462 180 I CB -0.566 37.579 38.000 0.241 0.000 1.092 180 I HN 0.182 nan 8.210 nan 0.000 0.442 181 A N -0.461 122.562 122.820 0.338 0.000 1.968 181 A HA -0.184 4.126 4.320 -0.017 0.000 0.217 181 A C 2.052 179.774 177.584 0.229 0.000 1.169 181 A CA 1.566 53.812 52.037 0.348 0.000 0.638 181 A CB -0.786 18.614 19.000 0.668 0.000 0.812 181 A HN 0.485 nan 8.150 nan 0.000 0.446 182 D N 0.514 121.050 120.400 0.226 0.000 2.087 182 D HA -0.169 4.460 4.640 -0.017 0.000 0.192 182 D C 1.699 178.029 176.300 0.051 0.000 0.993 182 D CA 1.752 55.856 54.000 0.174 0.000 0.828 182 D CB -0.307 40.617 40.800 0.206 0.000 0.968 182 D HN 0.450 nan 8.370 nan 0.000 0.448 183 I N -0.357 120.201 120.570 -0.019 0.000 2.264 183 I HA -0.247 3.913 4.170 -0.017 0.000 0.248 183 I C 2.148 178.035 176.117 -0.385 0.000 1.111 183 I CA 0.541 61.697 61.300 -0.239 0.000 1.382 183 I CB -0.111 37.782 38.000 -0.179 0.000 1.060 183 I HN 0.134 nan 8.210 nan 0.000 0.418 184 L N -0.938 120.062 121.223 -0.371 0.000 2.221 184 L HA 0.046 4.376 4.340 -0.017 0.000 0.202 184 L C 1.076 177.506 176.870 -0.733 0.000 1.074 184 L CA 1.791 56.212 54.840 -0.699 0.000 0.795 184 L CB -0.073 41.353 42.059 -1.055 0.000 0.960 184 L HN 0.098 nan 8.230 nan 0.000 0.458 185 F N -2.187 117.758 119.950 -0.008 0.000 2.825 185 F HA 0.370 4.887 4.527 -0.017 0.000 0.322 185 F C 0.985 176.861 175.800 0.127 0.000 1.127 185 F CA -0.685 57.372 58.000 0.094 0.000 1.164 185 F CB -0.236 38.780 39.000 0.027 0.000 1.101 185 F HN -0.204 nan 8.300 nan 0.000 0.529 186 R N 1.709 122.325 120.500 0.192 0.000 3.484 186 R HA -0.252 4.078 4.340 -0.017 0.000 0.260 186 R C -0.065 176.326 176.300 0.152 0.000 1.053 186 R CA 0.587 56.779 56.100 0.154 0.000 0.703 186 R CB -1.098 29.276 30.300 0.123 0.000 1.089 186 R HN 0.402 nan 8.270 nan 0.000 0.459 187 K N -0.246 120.268 120.400 0.189 0.000 2.156 187 K HA 0.318 4.628 4.320 -0.017 0.000 0.250 187 K C -1.158 175.478 176.600 0.059 0.000 0.955 187 K CA -0.824 55.494 56.287 0.051 0.000 0.855 187 K CB 0.938 33.430 32.500 -0.013 0.000 1.101 187 K HN 0.277 nan 8.250 nan 0.000 0.434 188 H N 3.742 122.667 119.070 -0.242 0.000 3.018 188 H HA 0.256 4.802 4.556 -0.016 0.000 0.334 188 H C -1.573 173.521 175.328 -0.391 0.000 0.983 188 H CA -0.514 55.425 56.048 -0.183 0.000 1.363 188 H CB 0.420 30.136 29.762 -0.076 0.000 1.668 188 H HN 0.438 nan 8.280 nan 0.000 0.513 189 F N 2.205 121.643 119.950 -0.853 0.000 2.397 189 F HA 0.135 4.652 4.527 -0.016 0.000 0.331 189 F C 1.121 176.501 175.800 -0.701 0.000 1.090 189 F CA -0.535 56.951 58.000 -0.857 0.000 1.065 189 F CB 0.856 38.819 39.000 -1.728 0.000 1.184 189 F HN 0.445 nan 8.300 nan 0.000 0.499 190 D N 1.427 121.746 120.400 -0.136 0.000 2.389 190 D HA -0.058 4.572 4.640 -0.017 0.000 0.247 190 D C 0.634 177.087 176.300 0.256 0.000 1.128 190 D CA 0.090 54.102 54.000 0.021 0.000 0.884 190 D CB 0.652 41.474 40.800 0.037 0.000 1.194 190 D HN 0.439 nan 8.370 nan 0.000 0.441 191 Y N 2.384 122.737 120.300 0.088 0.000 2.465 191 Y HA -0.131 4.409 4.550 -0.017 0.000 0.289 191 Y C 1.807 177.821 175.900 0.191 0.000 1.150 191 Y CA 0.708 58.949 58.100 0.235 0.000 1.293 191 Y CB -0.213 38.346 38.460 0.164 0.000 0.977 191 Y HN 0.436 nan 8.280 nan 0.000 0.556 192 N N -0.024 118.840 118.700 0.273 0.000 2.280 192 N HA -0.029 4.701 4.740 -0.017 0.000 0.192 192 N C -0.219 175.370 175.510 0.132 0.000 1.109 192 N CA 0.199 53.343 53.050 0.158 0.000 0.855 192 N CB -0.076 38.474 38.487 0.104 0.000 0.974 192 N HN 0.314 nan 8.380 nan 0.000 0.482 193 D N 1.014 121.525 120.400 0.185 0.000 2.417 193 D HA 0.006 4.636 4.640 -0.017 0.000 0.250 193 D C 0.962 177.343 176.300 0.135 0.000 1.166 193 D CA 0.242 54.343 54.000 0.167 0.000 0.881 193 D CB 1.002 41.941 40.800 0.232 0.000 1.164 193 D HN 0.045 nan 8.370 nan 0.000 0.467 194 E N 2.099 122.336 120.200 0.061 0.000 2.106 194 E HA -0.168 4.172 4.350 -0.017 0.000 0.192 194 E C 1.443 178.012 176.600 -0.051 0.000 0.984 194 E CA 0.640 57.028 56.400 -0.019 0.000 0.806 194 E CB 0.212 29.890 29.700 -0.036 0.000 0.750 194 E HN 0.347 nan 8.360 nan 0.000 0.458 195 K N 0.412 120.822 120.400 0.017 0.000 2.057 195 K HA -0.129 4.181 4.320 -0.017 0.000 0.207 195 K C 1.864 178.379 176.600 -0.142 0.000 1.049 195 K CA 0.785 57.055 56.287 -0.029 0.000 0.931 195 K CB -0.597 31.970 32.500 0.112 0.000 0.714 195 K HN 0.084 nan 8.250 nan 0.000 0.440 196 F N 2.059 121.824 119.950 -0.308 0.000 2.027 196 F HA -0.232 4.286 4.527 -0.016 0.000 0.297 196 F C 2.163 177.696 175.800 -0.445 0.000 1.129 196 F CA 1.395 59.048 58.000 -0.578 0.000 1.195 196 F CB -0.865 37.877 39.000 -0.429 0.000 0.960 196 F HN -0.076 nan 8.300 nan 0.000 0.485 197 L N -0.379 120.673 121.223 -0.286 0.000 2.089 197 L HA -0.297 4.033 4.340 -0.017 0.000 0.213 197 L C 2.594 179.180 176.870 -0.473 0.000 1.079 197 L CA 1.801 56.385 54.840 -0.427 0.000 0.758 197 L CB -0.652 41.217 42.059 -0.317 0.000 0.891 197 L HN 0.123 nan 8.230 nan 0.000 0.433 198 R N 0.159 120.431 120.500 -0.379 0.000 2.062 198 R HA -0.139 4.191 4.340 -0.017 0.000 0.231 198 R C 2.096 178.155 176.300 -0.401 0.000 1.136 198 R CA 1.434 57.322 56.100 -0.355 0.000 0.948 198 R CB -0.648 29.480 30.300 -0.285 0.000 0.845 198 R HN 0.048 nan 8.270 nan 0.000 0.430 199 L N 0.427 121.312 121.223 -0.563 0.000 2.013 199 L HA -0.157 4.173 4.340 -0.017 0.000 0.212 199 L C 2.346 178.554 176.870 -1.103 0.000 1.073 199 L CA 1.973 56.274 54.840 -0.898 0.000 0.753 199 L CB -0.842 40.644 42.059 -0.954 0.000 0.890 199 L HN 0.343 nan 8.230 nan 0.000 0.432 200 M N -2.886 116.266 119.600 -0.747 0.000 2.132 200 M HA -0.265 4.205 4.480 -0.017 0.000 0.263 200 M C 2.329 178.598 176.300 -0.051 0.000 1.065 200 M CA 1.604 56.678 55.300 -0.377 0.000 1.122 200 M CB -0.524 31.940 32.600 -0.228 0.000 1.365 200 M HN 0.204 nan 8.290 nan 0.000 0.411 201 Y N 1.273 121.371 120.300 -0.337 0.000 2.165 201 Y HA -0.237 4.301 4.550 -0.019 0.000 0.286 201 Y C 1.917 177.758 175.900 -0.098 0.000 1.155 201 Y CA 1.701 59.667 58.100 -0.224 0.000 1.164 201 Y CB -0.130 38.074 38.460 -0.427 0.000 0.978 201 Y HN 0.088 nan 8.280 nan 0.000 0.513 202 L N -1.601 119.598 121.223 -0.041 0.000 2.072 202 L HA -0.194 4.136 4.340 -0.017 0.000 0.205 202 L C 2.238 179.132 176.870 0.041 0.000 1.079 202 L CA 0.753 55.559 54.840 -0.057 0.000 0.752 202 L CB -0.762 41.218 42.059 -0.131 0.000 0.906 202 L HN 0.168 nan 8.230 nan 0.000 0.436 203 F N 0.706 120.643 119.950 -0.022 0.000 2.091 203 F HA -0.299 4.219 4.527 -0.016 0.000 0.299 203 F C 2.638 178.556 175.800 0.196 0.000 1.103 203 F CA 1.498 59.574 58.000 0.128 0.000 1.228 203 F CB -1.326 37.758 39.000 0.138 0.000 0.984 203 F HN 0.301 nan 8.300 nan 0.000 0.477 204 N N 0.733 119.613 118.700 0.299 0.000 2.080 204 N HA -0.216 4.514 4.740 -0.017 0.000 0.189 204 N C 1.937 177.517 175.510 0.117 0.000 1.036 204 N CA 1.507 54.677 53.050 0.200 0.000 0.846 204 N CB -0.360 38.200 38.487 0.122 0.000 1.015 204 N HN 0.459 nan 8.380 nan 0.000 0.423 205 E N 0.286 120.428 120.200 -0.098 0.000 2.097 205 E HA -0.196 4.144 4.350 -0.017 0.000 0.196 205 E C 1.581 178.190 176.600 0.014 0.000 1.000 205 E CA 1.276 57.594 56.400 -0.137 0.000 0.804 205 E CB -0.020 29.511 29.700 -0.282 0.000 0.740 205 E HN 0.367 nan 8.360 nan 0.000 0.454 206 N N -0.064 118.655 118.700 0.032 0.000 2.104 206 N HA -0.178 4.552 4.740 -0.017 0.000 0.190 206 N C 1.538 177.137 175.510 0.147 0.000 1.024 206 N CA 1.008 54.062 53.050 0.007 0.000 0.853 206 N CB -0.532 37.871 38.487 -0.141 0.000 1.008 206 N HN 0.196 nan 8.380 nan 0.000 0.424 207 F N 1.575 121.632 119.950 0.178 0.000 2.186 207 F HA -0.126 4.391 4.527 -0.018 0.000 0.299 207 F C 2.571 178.454 175.800 0.138 0.000 1.090 207 F CA 1.272 59.401 58.000 0.215 0.000 1.307 207 F CB -0.448 38.726 39.000 0.291 0.000 1.019 207 F HN 0.226 nan 8.300 nan 0.000 0.489 208 H N 0.415 119.533 119.070 0.081 0.000 2.270 208 H HA -0.129 4.419 4.556 -0.014 0.000 0.299 208 H C 2.246 177.485 175.328 -0.149 0.000 1.077 208 H CA 2.362 58.382 56.048 -0.047 0.000 1.294 208 H CB -0.498 29.247 29.762 -0.029 0.000 1.371 208 H HN 0.304 nan 8.280 nan 0.000 0.491 209 L N 0.449 121.704 121.223 0.053 0.000 2.217 209 L HA -0.108 4.222 4.340 -0.017 0.000 0.211 209 L C 2.709 179.525 176.870 -0.091 0.000 1.107 209 L CA 0.293 55.122 54.840 -0.019 0.000 0.783 209 L CB -0.195 41.862 42.059 -0.003 0.000 0.919 209 L HN 0.198 nan 8.230 nan 0.000 0.442 210 L N -0.952 120.196 121.223 -0.125 0.000 2.549 210 L HA -0.093 4.237 4.340 -0.017 0.000 0.229 210 L C 1.672 178.494 176.870 -0.080 0.000 1.158 210 L CA 0.521 55.273 54.840 -0.146 0.000 0.842 210 L CB -0.110 41.717 42.059 -0.386 0.000 0.952 210 L HN 0.119 nan 8.230 nan 0.000 0.452 211 S N -1.642 113.967 115.700 -0.153 0.000 2.568 211 S HA 0.087 4.547 4.470 -0.017 0.000 0.232 211 S C 0.621 175.138 174.600 -0.140 0.000 0.975 211 S CA -0.117 57.997 58.200 -0.142 0.000 0.949 211 S CB 0.085 63.144 63.200 -0.236 0.000 0.829 211 S HN 0.491 nan 8.310 nan 0.000 0.479 212 T N -1.003 113.463 114.554 -0.146 0.000 2.940 212 T HA 0.473 4.813 4.350 -0.017 0.000 0.288 212 T C -2.446 172.243 174.700 -0.018 0.000 1.033 212 T CA -2.098 59.926 62.100 -0.127 0.000 1.033 212 T CB 1.579 70.318 68.868 -0.215 0.000 1.079 212 T HN -0.267 nan 8.240 nan 0.000 0.496 213 P HA -0.101 nan 4.420 nan 0.000 0.215 213 P C 1.376 178.711 177.300 0.059 0.000 1.157 213 P CA 0.955 64.076 63.100 0.034 0.000 0.874 213 P CB -0.115 31.619 31.700 0.057 0.000 0.790 214 W N 0.390 121.665 121.300 -0.041 0.000 2.338 214 W HA -0.160 4.493 4.660 -0.012 0.000 0.304 214 W C 1.523 178.047 176.519 0.008 0.000 1.212 214 W CA 1.086 58.414 57.345 -0.028 0.000 1.264 214 W CB -0.714 28.726 29.460 -0.032 0.000 1.142 214 W HN -0.127 nan 8.180 nan 0.000 0.512 215 L N 0.815 122.035 121.223 -0.005 0.000 2.376 215 L HA -0.182 4.148 4.340 -0.017 0.000 0.219 215 L C 2.702 179.543 176.870 -0.047 0.000 1.133 215 L CA 0.914 55.731 54.840 -0.038 0.000 0.816 215 L CB -0.555 41.518 42.059 0.023 0.000 0.933 215 L HN -0.079 nan 8.230 nan 0.000 0.449 216 Q N -1.001 118.758 119.800 -0.068 0.000 2.269 216 Q HA -0.063 4.267 4.340 -0.017 0.000 0.201 216 Q C 2.178 178.125 176.000 -0.089 0.000 0.946 216 Q CA 0.875 56.645 55.803 -0.056 0.000 0.877 216 Q CB 0.000 28.709 28.738 -0.049 0.000 0.963 216 Q HN 0.374 nan 8.270 nan 0.000 0.472 217 L N -0.140 120.973 121.223 -0.184 0.000 2.072 217 L HA -0.133 4.197 4.340 -0.017 0.000 0.205 217 L C 2.265 179.027 176.870 -0.181 0.000 1.079 217 L CA 1.543 56.264 54.840 -0.198 0.000 0.752 217 L CB -0.726 41.074 42.059 -0.433 0.000 0.906 217 L HN 0.167 nan 8.230 nan 0.000 0.436 218 Y N 0.402 120.395 120.300 -0.511 0.000 2.200 218 Y HA -0.276 4.265 4.550 -0.015 0.000 0.290 218 Y C 2.450 178.236 175.900 -0.189 0.000 1.137 218 Y CA 2.004 59.839 58.100 -0.442 0.000 1.163 218 Y CB -0.515 37.548 38.460 -0.662 0.000 0.988 218 Y HN 0.508 nan 8.280 nan 0.000 0.518 219 N N -0.085 118.464 118.700 -0.252 0.000 2.258 219 N HA -0.232 4.498 4.740 -0.017 0.000 0.187 219 N C 1.121 176.461 175.510 -0.284 0.000 1.012 219 N CA 1.823 54.708 53.050 -0.275 0.000 0.870 219 N CB -0.276 38.176 38.487 -0.058 0.000 0.977 219 N HN 0.433 nan 8.380 nan 0.000 0.434 220 N N -1.346 117.225 118.700 -0.215 0.000 2.250 220 N HA 0.055 4.785 4.740 -0.017 0.000 0.190 220 N C -0.682 174.536 175.510 -0.485 0.000 1.116 220 N CA 0.275 53.154 53.050 -0.285 0.000 0.881 220 N CB 0.518 38.868 38.487 -0.229 0.000 1.006 220 N HN 0.244 nan 8.380 nan 0.000 0.491 221 F N 0.624 120.456 119.950 -0.197 0.000 2.688 221 F HA 0.350 4.867 4.527 -0.017 0.000 0.376 221 F C -1.672 174.087 175.800 -0.067 0.000 1.428 221 F CA -1.540 56.444 58.000 -0.026 0.000 1.156 221 F CB 1.364 40.351 39.000 -0.022 0.000 1.141 221 F HN -0.141 nan 8.300 nan 0.000 0.521 222 P HA -0.223 nan 4.420 nan 0.000 0.216 222 P C 1.781 179.108 177.300 0.046 0.000 1.153 222 P CA 1.932 64.836 63.100 -0.327 0.000 0.858 222 P CB 0.065 31.564 31.700 -0.334 0.000 0.789 223 S N -1.515 114.213 115.700 0.046 0.000 2.406 223 S HA -0.071 4.389 4.470 -0.017 0.000 0.228 223 S C 1.898 176.539 174.600 0.067 0.000 1.020 223 S CA 0.534 58.753 58.200 0.031 0.000 0.965 223 S CB -1.622 61.515 63.200 -0.105 0.000 0.798 223 S HN -0.039 nan 8.310 nan 0.000 0.488 224 F N 0.714 120.757 119.950 0.155 0.000 2.293 224 F HA 0.247 4.764 4.527 -0.017 0.000 0.300 224 F C 1.731 177.632 175.800 0.169 0.000 1.086 224 F CA 0.542 58.636 58.000 0.155 0.000 1.375 224 F CB -0.061 39.021 39.000 0.137 0.000 1.045 224 F HN 0.254 nan 8.300 nan 0.000 0.516 225 L N -2.370 119.070 121.223 0.362 0.000 2.749 225 L HA 0.106 4.436 4.340 -0.017 0.000 0.242 225 L C 1.882 178.919 176.870 0.278 0.000 1.103 225 L CA 0.602 55.608 54.840 0.276 0.000 0.906 225 L CB -1.043 41.083 42.059 0.111 0.000 1.228 225 L HN 0.044 nan 8.230 nan 0.000 0.517 226 H N -0.921 118.289 119.070 0.234 0.000 2.387 226 H HA -0.198 4.348 4.556 -0.015 0.000 0.299 226 H C 1.028 176.332 175.328 -0.040 0.000 1.099 226 H CA 2.157 58.285 56.048 0.133 0.000 1.315 226 H CB 0.116 29.807 29.762 -0.118 0.000 1.380 226 H HN 0.315 nan 8.280 nan 0.000 0.513 227 Y N -0.035 120.493 120.300 0.379 0.000 2.493 227 Y HA 0.209 4.749 4.550 -0.017 0.000 0.275 227 Y C 0.176 176.195 175.900 0.198 0.000 1.183 227 Y CA -0.303 57.949 58.100 0.253 0.000 1.258 227 Y CB 0.207 38.797 38.460 0.217 0.000 1.108 227 Y HN 0.071 nan 8.280 nan 0.000 0.521 228 L N 1.924 123.349 121.223 0.337 0.000 2.416 228 L HA 0.387 4.717 4.340 -0.017 0.000 0.262 228 L C -2.022 174.980 176.870 0.219 0.000 1.093 228 L CA -2.257 52.741 54.840 0.263 0.000 0.801 228 L CB 0.409 42.636 42.059 0.281 0.000 1.191 228 L HN -0.135 nan 8.230 nan 0.000 0.459 229 P HA 0.319 nan 4.420 nan 0.000 0.272 229 P C -0.218 177.089 177.300 0.012 0.000 1.240 229 P CA 0.105 63.192 63.100 -0.022 0.000 0.791 229 P CB 0.961 32.616 31.700 -0.075 0.000 0.978 230 G N -0.663 108.041 108.800 -0.159 0.000 2.353 230 G HA2 0.136 4.086 3.960 -0.017 0.000 0.308 230 G HA3 0.136 4.086 3.960 -0.017 0.000 0.308 230 G C 0.447 175.244 174.900 -0.171 0.000 1.418 230 G CA 0.090 45.076 45.100 -0.190 0.000 0.966 230 G HN 0.463 nan 8.290 nan 0.000 0.638 231 S N -0.210 115.456 115.700 -0.058 0.000 2.547 231 S HA -0.107 4.353 4.470 -0.017 0.000 0.235 231 S C 1.850 176.449 174.600 -0.002 0.000 0.980 231 S CA 1.680 59.858 58.200 -0.035 0.000 0.941 231 S CB -0.594 62.604 63.200 -0.003 0.000 0.763 231 S HN 1.169 nan 8.310 nan 0.000 0.532 232 H N 1.699 120.739 119.070 -0.050 0.000 2.456 232 H HA 0.114 4.660 4.556 -0.016 0.000 0.296 232 H C 1.864 176.965 175.328 -0.378 0.000 1.079 232 H CA 1.238 57.076 56.048 -0.350 0.000 1.322 232 H CB -0.598 28.629 29.762 -0.891 0.000 1.388 232 H HN 0.444 nan 8.280 nan 0.000 0.538 233 R N 0.441 120.492 120.500 -0.750 0.000 2.153 233 R HA -0.023 4.307 4.340 -0.017 0.000 0.218 233 R C 2.312 178.413 176.300 -0.331 0.000 1.072 233 R CA 0.919 56.683 56.100 -0.560 0.000 0.990 233 R CB 0.109 30.087 30.300 -0.536 0.000 0.889 233 R HN 0.184 nan 8.270 nan 0.000 0.452 234 K N 0.505 120.741 120.400 -0.273 0.000 2.025 234 K HA -0.082 4.228 4.320 -0.017 0.000 0.207 234 K C 1.782 178.262 176.600 -0.199 0.000 1.049 234 K CA 1.099 57.272 56.287 -0.189 0.000 0.933 234 K CB -0.108 32.306 32.500 -0.142 0.000 0.714 234 K HN -0.084 nan 8.250 nan 0.000 0.438 235 V N 1.005 120.783 119.914 -0.226 0.000 2.295 235 V HA -0.261 3.849 4.120 -0.017 0.000 0.246 235 V C 2.182 178.075 176.094 -0.336 0.000 1.049 235 V CA 1.981 64.115 62.300 -0.276 0.000 1.024 235 V CB -0.396 31.257 31.823 -0.284 0.000 0.648 235 V HN 0.288 nan 8.190 nan 0.000 0.447 236 I N -0.157 120.231 120.570 -0.304 0.000 2.099 236 I HA -0.308 3.852 4.170 -0.017 0.000 0.239 236 I C 2.574 178.574 176.117 -0.195 0.000 1.066 236 I CA 1.922 63.069 61.300 -0.256 0.000 1.324 236 I CB -0.559 37.330 38.000 -0.184 0.000 1.037 236 I HN 0.264 nan 8.210 nan 0.000 0.401 237 K N 0.614 120.912 120.400 -0.170 0.000 2.074 237 K HA -0.218 4.092 4.320 -0.017 0.000 0.209 237 K C 1.910 178.442 176.600 -0.112 0.000 1.048 237 K CA 1.849 58.065 56.287 -0.118 0.000 0.926 237 K CB -0.524 31.912 32.500 -0.108 0.000 0.713 237 K HN 0.309 nan 8.250 nan 0.000 0.444 238 N N 0.841 119.454 118.700 -0.144 0.000 2.069 238 N HA -0.137 4.593 4.740 -0.017 0.000 0.191 238 N C 1.939 177.363 175.510 -0.143 0.000 1.031 238 N CA 1.105 54.076 53.050 -0.133 0.000 0.852 238 N CB -0.676 37.719 38.487 -0.154 0.000 1.018 238 N HN -0.034 nan 8.380 nan 0.000 0.423 239 V N 1.527 121.293 119.914 -0.247 0.000 2.287 239 V HA -0.236 3.874 4.120 -0.017 0.000 0.248 239 V C 2.389 178.469 176.094 -0.023 0.000 1.053 239 V CA 1.970 64.129 62.300 -0.234 0.000 1.027 239 V CB -1.092 30.419 31.823 -0.521 0.000 0.646 239 V HN 0.350 nan 8.190 nan 0.000 0.447 240 A N -0.940 121.859 122.820 -0.035 0.000 1.972 240 A HA -0.257 4.053 4.320 -0.017 0.000 0.219 240 A C 2.279 179.893 177.584 0.050 0.000 1.169 240 A CA 1.921 53.975 52.037 0.029 0.000 0.635 240 A CB -0.462 18.544 19.000 0.009 0.000 0.810 240 A HN 0.642 nan 8.150 nan 0.000 0.446 241 E N -0.251 119.963 120.200 0.023 0.000 2.072 241 E HA -0.100 4.240 4.350 -0.017 0.000 0.190 241 E C 1.885 178.545 176.600 0.100 0.000 0.982 241 E CA 1.183 57.606 56.400 0.040 0.000 0.803 241 E CB -0.062 29.633 29.700 -0.009 0.000 0.755 241 E HN 0.347 nan 8.360 nan 0.000 0.453 242 V N 1.402 121.383 119.914 0.112 0.000 2.287 242 V HA -0.276 3.834 4.120 -0.017 0.000 0.248 242 V C 2.376 178.663 176.094 0.323 0.000 1.053 242 V CA 1.935 64.374 62.300 0.231 0.000 1.027 242 V CB -0.437 31.569 31.823 0.305 0.000 0.646 242 V HN 0.217 nan 8.190 nan 0.000 0.447 243 K N -0.343 120.215 120.400 0.263 0.000 2.026 243 K HA -0.254 4.055 4.320 -0.017 0.000 0.208 243 K C 2.265 178.976 176.600 0.183 0.000 1.048 243 K CA 1.794 58.219 56.287 0.231 0.000 0.929 243 K CB -0.182 32.424 32.500 0.176 0.000 0.713 243 K HN 0.377 nan 8.250 nan 0.000 0.439 244 E N 0.222 120.512 120.200 0.150 0.000 2.070 244 E HA -0.254 4.086 4.350 -0.017 0.000 0.197 244 E C 1.760 178.436 176.600 0.127 0.000 1.004 244 E CA 1.718 58.185 56.400 0.112 0.000 0.805 244 E CB -0.416 29.338 29.700 0.091 0.000 0.744 244 E HN 0.415 nan 8.360 nan 0.000 0.451 245 Y N -0.477 119.866 120.300 0.071 0.000 2.242 245 Y HA -0.121 4.420 4.550 -0.016 0.000 0.291 245 Y C 2.072 177.997 175.900 0.043 0.000 1.137 245 Y CA 1.490 59.625 58.100 0.058 0.000 1.181 245 Y CB -0.085 38.425 38.460 0.082 0.000 0.989 245 Y HN -0.044 nan 8.280 nan 0.000 0.527 246 V N -0.671 119.420 119.914 0.295 0.000 2.358 246 V HA -0.267 3.843 4.120 -0.017 0.000 0.246 246 V C 2.613 178.718 176.094 0.018 0.000 1.047 246 V CA 1.923 64.344 62.300 0.203 0.000 1.035 246 V CB -0.859 31.216 31.823 0.421 0.000 0.658 246 V HN 0.530 nan 8.190 nan 0.000 0.452 247 S N -0.347 115.383 115.700 0.049 0.000 2.368 247 S HA -0.278 4.181 4.470 -0.017 0.000 0.226 247 S C 2.040 176.606 174.600 -0.057 0.000 1.044 247 S CA 1.997 60.203 58.200 0.011 0.000 1.062 247 S CB -0.312 62.907 63.200 0.031 0.000 0.931 247 S HN 0.625 nan 8.310 nan 0.000 0.440 248 E N 0.571 120.702 120.200 -0.115 0.000 2.110 248 E HA -0.101 4.239 4.350 -0.017 0.000 0.193 248 E C 2.272 178.754 176.600 -0.198 0.000 0.988 248 E CA 0.879 57.189 56.400 -0.150 0.000 0.804 248 E CB -0.386 29.204 29.700 -0.183 0.000 0.745 248 E HN 0.375 nan 8.360 nan 0.000 0.458 249 R N 0.213 120.508 120.500 -0.342 0.000 2.120 249 R HA -0.060 4.270 4.340 -0.017 0.000 0.234 249 R C 2.282 178.452 176.300 -0.217 0.000 1.123 249 R CA 0.578 56.449 56.100 -0.382 0.000 0.975 249 R CB -0.307 29.522 30.300 -0.785 0.000 0.866 249 R HN 0.010 nan 8.270 nan 0.000 0.446 250 V N 0.394 120.236 119.914 -0.121 0.000 2.302 250 V HA -0.179 3.931 4.120 -0.017 0.000 0.243 250 V C 2.035 178.175 176.094 0.076 0.000 1.036 250 V CA 1.600 63.885 62.300 -0.026 0.000 1.020 250 V CB -0.308 31.528 31.823 0.021 0.000 0.657 250 V HN 0.283 nan 8.190 nan 0.000 0.453 251 K N -0.055 120.365 120.400 0.034 0.000 2.032 251 K HA -0.263 4.047 4.320 -0.017 0.000 0.209 251 K C 2.161 178.827 176.600 0.109 0.000 1.048 251 K CA 1.867 58.186 56.287 0.053 0.000 0.927 251 K CB -0.215 32.286 32.500 0.002 0.000 0.712 251 K HN 0.489 nan 8.250 nan 0.000 0.441 252 E N -0.204 120.045 120.200 0.081 0.000 2.331 252 E HA -0.216 4.124 4.350 -0.017 0.000 0.199 252 E C 1.474 178.189 176.600 0.193 0.000 1.008 252 E CA 1.143 57.604 56.400 0.101 0.000 0.843 252 E CB 0.123 29.854 29.700 0.052 0.000 0.761 252 E HN 0.323 nan 8.360 nan 0.000 0.507 253 H N -1.741 117.363 119.070 0.057 0.000 2.451 253 H HA 0.035 4.580 4.556 -0.017 0.000 0.294 253 H C 1.802 177.183 175.328 0.089 0.000 1.028 253 H CA 1.278 57.370 56.048 0.074 0.000 1.349 253 H CB -0.023 29.800 29.762 0.103 0.000 1.444 253 H HN 0.212 nan 8.280 nan 0.000 0.538 254 H N 0.825 119.981 119.070 0.143 0.000 2.276 254 H HA -0.107 4.439 4.556 -0.017 0.000 0.301 254 H C 1.882 177.234 175.328 0.041 0.000 1.073 254 H CA 1.550 57.643 56.048 0.075 0.000 1.311 254 H CB 0.084 29.882 29.762 0.060 0.000 1.379 254 H HN 0.328 nan 8.280 nan 0.000 0.494 255 Q N 0.702 120.607 119.800 0.176 0.000 2.389 255 Q HA -0.121 4.209 4.340 -0.017 0.000 0.213 255 Q C 0.971 176.976 176.000 0.009 0.000 0.989 255 Q CA 1.669 57.523 55.803 0.085 0.000 0.891 255 Q CB -0.003 28.790 28.738 0.092 0.000 0.923 255 Q HN 0.476 nan 8.270 nan 0.000 0.455 256 S N -0.927 114.768 115.700 -0.009 0.000 2.952 256 S HA 0.179 4.639 4.470 -0.017 0.000 0.251 256 S C -0.150 174.410 174.600 -0.066 0.000 1.021 256 S CA -0.713 57.462 58.200 -0.042 0.000 1.067 256 S CB 0.114 63.288 63.200 -0.044 0.000 1.002 256 S HN 0.240 nan 8.310 nan 0.000 0.574 257 L N 3.009 124.184 121.223 -0.081 0.000 2.513 257 L HA 0.460 4.790 4.340 -0.017 0.000 0.272 257 L C -0.402 176.422 176.870 -0.076 0.000 1.187 257 L CA 0.789 55.580 54.840 -0.082 0.000 0.895 257 L CB 0.450 42.440 42.059 -0.114 0.000 1.147 257 L HN 0.229 nan 8.230 nan 0.000 0.483 258 D N 6.872 127.240 120.400 -0.054 0.000 2.472 258 D HA 0.340 4.970 4.640 -0.017 0.000 0.234 258 D C -1.936 174.346 176.300 -0.030 0.000 1.088 258 D CA -2.207 51.767 54.000 -0.042 0.000 0.882 258 D CB 1.674 42.454 40.800 -0.034 0.000 1.037 258 D HN 0.354 nan 8.370 nan 0.000 0.520 259 P HA -0.159 nan 4.420 nan 0.000 0.217 259 P C 0.917 178.210 177.300 -0.011 0.000 1.151 259 P CA 0.950 64.035 63.100 -0.024 0.000 0.849 259 P CB 0.373 32.051 31.700 -0.036 0.000 0.787 260 N N -1.087 117.604 118.700 -0.015 0.000 2.069 260 N HA -0.106 4.624 4.740 -0.017 0.000 0.191 260 N C 0.203 175.711 175.510 -0.004 0.000 1.031 260 N CA 0.992 54.036 53.050 -0.010 0.000 0.852 260 N CB -1.046 37.433 38.487 -0.014 0.000 1.018 260 N HN 0.176 nan 8.380 nan 0.000 0.423 261 C N 2.609 121.907 119.300 -0.004 0.000 2.317 261 C HA 0.385 4.835 4.460 -0.017 0.000 0.306 261 C C -2.418 172.582 174.990 0.016 0.000 1.087 261 C CA -1.532 57.488 59.018 0.004 0.000 1.529 261 C CB 0.780 28.518 27.740 -0.003 0.000 1.880 261 C HN 0.224 nan 8.230 nan 0.000 0.417 262 P HA 0.331 nan 4.420 nan 0.000 0.287 262 P C 0.358 177.721 177.300 0.104 0.000 1.294 262 P CA -0.084 63.061 63.100 0.074 0.000 0.776 262 P CB 0.724 32.490 31.700 0.110 0.000 0.889 263 R N 1.754 122.302 120.500 0.080 0.000 2.276 263 R HA 0.068 4.397 4.340 -0.017 0.000 0.203 263 R C 0.170 176.571 176.300 0.167 0.000 1.017 263 R CA 0.857 57.010 56.100 0.088 0.000 1.010 263 R CB -0.075 30.229 30.300 0.007 0.000 0.900 263 R HN 0.671 nan 8.270 nan 0.000 0.469 264 D N -3.332 117.179 120.400 0.185 0.000 3.024 264 D HA -0.084 4.546 4.640 -0.017 0.000 0.354 264 D C 0.102 176.373 176.300 -0.048 0.000 1.431 264 D CA -0.768 53.252 54.000 0.033 0.000 0.842 264 D CB -0.047 40.764 40.800 0.020 0.000 1.437 264 D HN -0.136 nan 8.370 nan 0.000 0.507 265 L N -0.483 120.561 121.223 -0.298 0.000 2.095 265 L HA 0.023 4.353 4.340 -0.017 0.000 0.204 265 L C 2.185 179.050 176.870 -0.009 0.000 1.080 265 L CA 2.141 56.857 54.840 -0.206 0.000 0.759 265 L CB -0.329 41.534 42.059 -0.326 0.000 0.914 265 L HN 0.750 nan 8.230 nan 0.000 0.439 266 T N -1.971 112.572 114.554 -0.017 0.000 2.915 266 T HA -0.185 4.154 4.350 -0.017 0.000 0.269 266 T C 1.567 176.376 174.700 0.181 0.000 1.071 266 T CA 1.565 63.703 62.100 0.063 0.000 1.132 266 T CB -0.327 68.521 68.868 -0.033 0.000 0.878 266 T HN 0.351 nan 8.240 nan 0.000 0.479 267 D N 0.543 121.085 120.400 0.237 0.000 2.092 267 D HA -0.059 4.571 4.640 -0.017 0.000 0.193 267 D C 2.379 178.767 176.300 0.146 0.000 0.994 267 D CA 1.289 55.405 54.000 0.193 0.000 0.828 267 D CB -0.739 40.150 40.800 0.148 0.000 0.963 267 D HN 0.496 nan 8.370 nan 0.000 0.450 268 C N 0.271 119.680 119.300 0.181 0.000 2.422 268 C HA -0.049 4.401 4.460 -0.017 0.000 0.279 268 C C 2.882 178.012 174.990 0.234 0.000 1.305 268 C CA 0.126 59.303 59.018 0.263 0.000 1.757 268 C CB -1.106 26.849 27.740 0.359 0.000 1.962 268 C HN 0.361 nan 8.230 nan 0.000 0.499 269 L N -0.332 121.003 121.223 0.186 0.000 2.109 269 L HA -0.106 4.224 4.340 -0.017 0.000 0.207 269 L C 2.544 179.304 176.870 -0.184 0.000 1.086 269 L CA 0.766 55.599 54.840 -0.011 0.000 0.760 269 L CB -0.508 41.622 42.059 0.119 0.000 0.910 269 L HN 0.250 nan 8.230 nan 0.000 0.437 270 L N -0.651 120.563 121.223 -0.016 0.000 1.994 270 L HA -0.162 4.168 4.340 -0.017 0.000 0.208 270 L C 2.544 179.382 176.870 -0.054 0.000 1.071 270 L CA 1.506 56.357 54.840 0.018 0.000 0.745 270 L CB -1.027 41.101 42.059 0.115 0.000 0.892 270 L HN -0.011 nan 8.230 nan 0.000 0.431 271 V N -0.406 119.476 119.914 -0.053 0.000 2.324 271 V HA -0.304 3.806 4.120 -0.017 0.000 0.250 271 V C 2.530 178.524 176.094 -0.167 0.000 1.060 271 V CA 1.863 64.119 62.300 -0.073 0.000 1.042 271 V CB -0.517 31.296 31.823 -0.016 0.000 0.650 271 V HN 0.402 nan 8.190 nan 0.000 0.450 272 E N -0.646 119.350 120.200 -0.340 0.000 2.347 272 E HA -0.155 4.185 4.350 -0.017 0.000 0.196 272 E C 1.983 178.292 176.600 -0.484 0.000 1.008 272 E CA 0.950 57.013 56.400 -0.562 0.000 0.852 272 E CB -0.169 28.827 29.700 -1.172 0.000 0.783 272 E HN 0.633 nan 8.360 nan 0.000 0.505 273 M N -0.586 118.800 119.600 -0.357 0.000 2.501 273 M HA 0.006 4.476 4.480 -0.017 0.000 0.261 273 M C 1.129 177.412 176.300 -0.029 0.000 1.129 273 M CA 0.689 55.916 55.300 -0.121 0.000 1.126 273 M CB 0.311 32.892 32.600 -0.031 0.000 1.359 273 M HN -0.073 nan 8.290 nan 0.000 0.471 274 E N 1.471 121.641 120.200 -0.049 0.000 2.006 274 E HA -0.168 4.172 4.350 -0.017 0.000 0.192 274 E C 1.785 178.359 176.600 -0.044 0.000 0.993 274 E CA 1.177 57.562 56.400 -0.026 0.000 0.808 274 E CB -0.470 29.204 29.700 -0.043 0.000 0.764 274 E HN 0.529 nan 8.360 nan 0.000 0.449 275 K N 0.642 120.999 120.400 -0.072 0.000 2.148 275 K HA -0.237 4.073 4.320 -0.017 0.000 0.213 275 K C 1.599 178.175 176.600 -0.039 0.000 1.050 275 K CA 1.973 58.218 56.287 -0.070 0.000 0.932 275 K CB -0.358 32.097 32.500 -0.076 0.000 0.717 275 K HN 0.324 nan 8.250 nan 0.000 0.462 276 E N 0.793 120.989 120.200 -0.007 0.000 2.411 276 E HA 0.028 4.368 4.350 -0.017 0.000 0.204 276 E C 1.073 177.714 176.600 0.069 0.000 1.059 276 E CA -0.175 56.251 56.400 0.042 0.000 1.112 276 E CB 0.391 30.127 29.700 0.060 0.000 1.168 276 E HN 0.264 nan 8.360 nan 0.000 0.445 277 K N 0.435 120.872 120.400 0.063 0.000 2.365 277 K HA -0.067 4.243 4.320 -0.017 0.000 0.197 277 K C 1.250 177.941 176.600 0.151 0.000 1.042 277 K CA 0.516 56.855 56.287 0.088 0.000 0.987 277 K CB -0.192 32.351 32.500 0.072 0.000 0.779 277 K HN 0.346 nan 8.250 nan 0.000 0.484 278 H N 1.075 120.155 119.070 0.017 0.000 2.293 278 H HA -0.007 4.539 4.556 -0.017 0.000 0.300 278 H C 0.269 175.606 175.328 0.015 0.000 1.082 278 H CA 0.629 56.686 56.048 0.014 0.000 1.308 278 H CB 0.158 29.926 29.762 0.011 0.000 1.375 278 H HN 0.178 nan 8.280 nan 0.000 0.495 279 S N 0.052 115.839 115.700 0.146 0.000 2.561 279 S HA -0.008 4.452 4.470 -0.017 0.000 0.294 279 S C 1.258 175.888 174.600 0.050 0.000 1.294 279 S CA 0.006 58.253 58.200 0.078 0.000 1.055 279 S CB 1.251 64.492 63.200 0.069 0.000 0.819 279 S HN 0.457 nan 8.310 nan 0.000 0.503 280 A N 2.354 125.192 122.820 0.031 0.000 1.872 280 A HA -0.022 4.288 4.320 -0.017 0.000 0.214 280 A C 1.110 178.708 177.584 0.024 0.000 1.187 280 A CA 0.654 52.703 52.037 0.021 0.000 0.614 280 A CB -0.325 18.682 19.000 0.011 0.000 0.826 280 A HN 0.842 nan 8.150 nan 0.000 0.442 281 E N 1.438 121.653 120.200 0.025 0.000 2.180 281 E HA 0.328 4.668 4.350 -0.017 0.000 0.283 281 E C -0.933 175.685 176.600 0.030 0.000 1.061 281 E CA -0.231 56.182 56.400 0.023 0.000 0.861 281 E CB 0.484 30.194 29.700 0.018 0.000 1.056 281 E HN 0.374 nan 8.360 nan 0.000 0.407 282 R N 2.696 123.214 120.500 0.029 0.000 2.460 282 R HA 0.298 4.628 4.340 -0.017 0.000 0.303 282 R C 0.741 177.045 176.300 0.007 0.000 0.968 282 R CA -0.671 55.454 56.100 0.042 0.000 0.889 282 R CB 1.312 31.646 30.300 0.057 0.000 1.123 282 R HN 0.396 nan 8.270 nan 0.000 0.455 283 L N 2.241 123.461 121.223 -0.006 0.000 2.168 283 L HA 0.167 4.497 4.340 -0.017 0.000 0.203 283 L C -0.310 176.375 176.870 -0.309 0.000 1.078 283 L CA 1.263 55.994 54.840 -0.182 0.000 0.780 283 L CB 0.211 42.113 42.059 -0.262 0.000 0.939 283 L HN 0.502 nan 8.230 nan 0.000 0.451 284 Y N -0.443 119.845 120.300 -0.020 0.000 2.328 284 Y HA 0.457 4.997 4.550 -0.017 0.000 0.337 284 Y C 0.379 176.280 175.900 0.001 0.000 1.008 284 Y CA -0.722 57.370 58.100 -0.013 0.000 1.129 284 Y CB 1.084 39.522 38.460 -0.038 0.000 1.185 284 Y HN -0.196 nan 8.280 nan 0.000 0.476 285 T N 3.862 118.493 114.554 0.127 0.000 2.945 285 T HA 0.165 4.505 4.350 -0.017 0.000 0.286 285 T C 1.292 176.046 174.700 0.091 0.000 1.025 285 T CA -0.839 61.314 62.100 0.088 0.000 1.039 285 T CB 1.127 70.025 68.868 0.051 0.000 1.068 285 T HN 0.597 nan 8.240 nan 0.000 0.497 286 M N 1.328 120.956 119.600 0.047 0.000 2.089 286 M HA -0.154 4.316 4.480 -0.017 0.000 0.257 286 M C 1.882 178.207 176.300 0.041 0.000 1.071 286 M CA 1.910 57.224 55.300 0.023 0.000 1.096 286 M CB -1.192 31.389 32.600 -0.032 0.000 1.330 286 M HN 0.705 nan 8.290 nan 0.000 0.403 287 D N -0.342 120.080 120.400 0.037 0.000 2.117 287 D HA -0.090 4.540 4.640 -0.017 0.000 0.197 287 D C 2.009 178.340 176.300 0.050 0.000 0.987 287 D CA 1.696 55.720 54.000 0.040 0.000 0.829 287 D CB -0.344 40.477 40.800 0.034 0.000 0.961 287 D HN 0.385 nan 8.370 nan 0.000 0.460 288 G N 0.280 109.117 108.800 0.060 0.000 2.450 288 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.220 288 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.220 288 G C 1.749 176.711 174.900 0.103 0.000 1.130 288 G CA 0.692 45.832 45.100 0.067 0.000 0.760 288 G HN 0.368 nan 8.290 nan 0.000 0.557 289 I N 1.353 122.001 120.570 0.131 0.000 2.333 289 I HA -0.134 4.026 4.170 -0.017 0.000 0.246 289 I C 3.243 179.437 176.117 0.129 0.000 1.106 289 I CA 1.635 63.031 61.300 0.161 0.000 1.411 289 I CB -0.615 37.480 38.000 0.160 0.000 1.082 289 I HN 0.328 nan 8.210 nan 0.000 0.420 290 T N -0.801 113.814 114.554 0.103 0.000 2.720 290 T HA -0.128 4.211 4.350 -0.017 0.000 0.268 290 T C 1.878 176.637 174.700 0.099 0.000 1.037 290 T CA 1.312 63.479 62.100 0.111 0.000 1.144 290 T CB -0.984 67.938 68.868 0.090 0.000 0.864 290 T HN 0.108 nan 8.240 nan 0.000 0.444 291 V N 2.185 122.114 119.914 0.026 0.000 2.233 291 V HA -0.213 3.897 4.120 -0.017 0.000 0.247 291 V C 3.109 179.253 176.094 0.084 0.000 1.050 291 V CA 2.510 64.760 62.300 -0.083 0.000 1.010 291 V CB -1.483 30.275 31.823 -0.109 0.000 0.637 291 V HN 0.599 nan 8.190 nan 0.000 0.444 292 T N -0.106 114.527 114.554 0.130 0.000 2.685 292 T HA -0.207 4.133 4.350 -0.017 0.000 0.268 292 T C 1.848 176.656 174.700 0.180 0.000 1.034 292 T CA 1.823 64.024 62.100 0.168 0.000 1.149 292 T CB -0.319 68.654 68.868 0.175 0.000 0.860 292 T HN 0.279 nan 8.240 nan 0.000 0.449 293 V N 1.276 121.293 119.914 0.173 0.000 2.346 293 V HA -0.051 4.059 4.120 -0.017 0.000 0.244 293 V C 2.874 179.152 176.094 0.306 0.000 1.037 293 V CA 1.352 63.749 62.300 0.161 0.000 1.029 293 V CB -1.250 30.643 31.823 0.118 0.000 0.663 293 V HN 0.524 nan 8.190 nan 0.000 0.454 294 A N 0.316 123.364 122.820 0.380 0.000 1.896 294 A HA -0.364 3.946 4.320 -0.017 0.000 0.220 294 A C 1.961 179.889 177.584 0.573 0.000 1.206 294 A CA 2.544 54.908 52.037 0.546 0.000 0.647 294 A CB -0.961 18.326 19.000 0.478 0.000 0.828 294 A HN 0.544 nan 8.150 nan 0.000 0.455 295 D N -0.341 120.359 120.400 0.501 0.000 2.133 295 D HA -0.155 4.475 4.640 -0.017 0.000 0.192 295 D C 1.812 178.293 176.300 0.301 0.000 1.001 295 D CA 1.417 55.686 54.000 0.449 0.000 0.844 295 D CB -0.351 40.653 40.800 0.340 0.000 0.944 295 D HN 0.480 nan 8.370 nan 0.000 0.447 296 L N -0.668 120.707 121.223 0.253 0.000 2.313 296 L HA -0.047 4.283 4.340 -0.017 0.000 0.214 296 L C 2.073 179.082 176.870 0.232 0.000 1.119 296 L CA 0.095 55.035 54.840 0.166 0.000 0.809 296 L CB -0.070 42.048 42.059 0.099 0.000 0.933 296 L HN -0.042 nan 8.230 nan 0.000 0.449 297 F N 0.098 120.127 119.950 0.131 0.000 2.118 297 F HA -0.187 4.330 4.527 -0.016 0.000 0.293 297 F C 2.317 178.023 175.800 -0.158 0.000 1.102 297 F CA 0.897 58.997 58.000 0.165 0.000 1.247 297 F CB -0.685 38.580 39.000 0.441 0.000 1.017 297 F HN 0.028 nan 8.300 nan 0.000 0.475 298 F N 1.163 120.869 119.950 -0.406 0.000 2.065 298 F HA -0.173 4.344 4.527 -0.017 0.000 0.298 298 F C 2.294 177.756 175.800 -0.563 0.000 1.112 298 F CA 2.044 59.474 58.000 -0.949 0.000 1.212 298 F CB -1.179 37.669 39.000 -0.253 0.000 0.975 298 F HN -0.018 nan 8.300 nan 0.000 0.476 299 A N -0.129 122.455 122.820 -0.393 0.000 1.929 299 A HA 0.089 4.399 4.320 -0.017 0.000 0.216 299 A C 2.422 179.820 177.584 -0.309 0.000 1.176 299 A CA 1.275 53.024 52.037 -0.480 0.000 0.628 299 A CB -1.665 17.196 19.000 -0.232 0.000 0.816 299 A HN 0.511 nan 8.150 nan 0.000 0.444 300 G N -1.560 107.151 108.800 -0.148 0.000 2.598 300 G HA2 0.063 4.013 3.960 -0.017 0.000 0.215 300 G HA3 0.063 4.013 3.960 -0.017 0.000 0.215 300 G C 1.323 176.190 174.900 -0.054 0.000 1.131 300 G CA 1.491 46.567 45.100 -0.040 0.000 0.785 300 G HN 0.446 nan 8.290 nan 0.000 0.539 301 T N 0.020 114.462 114.554 -0.188 0.000 2.925 301 T HA 0.058 4.398 4.350 -0.017 0.000 0.245 301 T C 2.086 176.655 174.700 -0.218 0.000 1.025 301 T CA 1.094 63.103 62.100 -0.152 0.000 1.149 301 T CB 0.130 68.913 68.868 -0.142 0.000 0.866 301 T HN 0.286 nan 8.240 nan 0.000 0.437 302 E N 1.179 121.129 120.200 -0.416 0.000 2.122 302 E HA -0.056 4.284 4.350 -0.017 0.000 0.190 302 E C 2.331 178.633 176.600 -0.497 0.000 0.977 302 E CA 1.356 57.497 56.400 -0.431 0.000 0.820 302 E CB -0.238 29.160 29.700 -0.503 0.000 0.770 302 E HN 0.576 nan 8.360 nan 0.000 0.462 303 T N -2.505 111.744 114.554 -0.508 0.000 2.821 303 T HA -0.092 4.248 4.350 -0.017 0.000 0.267 303 T C 1.962 176.561 174.700 -0.168 0.000 1.046 303 T CA 1.549 63.421 62.100 -0.380 0.000 1.139 303 T CB -0.776 67.909 68.868 -0.306 0.000 0.871 303 T HN 0.002 nan 8.240 nan 0.000 0.454 304 T N 2.188 116.677 114.554 -0.108 0.000 2.708 304 T HA -0.119 4.221 4.350 -0.017 0.000 0.266 304 T C 2.383 177.077 174.700 -0.011 0.000 1.037 304 T CA 1.680 63.771 62.100 -0.014 0.000 1.146 304 T CB -0.689 68.194 68.868 0.026 0.000 0.865 304 T HN 0.593 nan 8.240 nan 0.000 0.435 305 S N 0.908 116.578 115.700 -0.049 0.000 2.356 305 S HA -0.182 4.278 4.470 -0.017 0.000 0.223 305 S C 2.197 176.782 174.600 -0.025 0.000 1.032 305 S CA 2.117 60.294 58.200 -0.038 0.000 1.005 305 S CB -1.021 62.137 63.200 -0.069 0.000 0.867 305 S HN 0.515 nan 8.310 nan 0.000 0.449 306 T N 1.626 116.151 114.554 -0.047 0.000 2.699 306 T HA -0.113 4.227 4.350 -0.017 0.000 0.268 306 T C 1.947 176.728 174.700 0.134 0.000 1.036 306 T CA 2.087 64.209 62.100 0.037 0.000 1.147 306 T CB -1.172 67.740 68.868 0.074 0.000 0.862 306 T HN 0.584 nan 8.240 nan 0.000 0.446 307 T N 2.306 116.924 114.554 0.107 0.000 2.708 307 T HA 0.037 4.377 4.350 -0.017 0.000 0.266 307 T C 2.015 176.810 174.700 0.158 0.000 1.037 307 T CA 0.850 63.038 62.100 0.147 0.000 1.146 307 T CB -0.521 68.395 68.868 0.081 0.000 0.865 307 T HN 0.229 nan 8.240 nan 0.000 0.435 308 L N 0.484 121.774 121.223 0.112 0.000 1.990 308 L HA -0.170 4.160 4.340 -0.017 0.000 0.213 308 L C 2.895 179.843 176.870 0.131 0.000 1.072 308 L CA 1.677 56.583 54.840 0.110 0.000 0.755 308 L CB -0.442 41.667 42.059 0.082 0.000 0.889 308 L HN 0.182 nan 8.230 nan 0.000 0.432 309 R N -1.124 119.445 120.500 0.114 0.000 2.092 309 R HA -0.211 4.119 4.340 -0.017 0.000 0.231 309 R C 2.361 178.795 176.300 0.224 0.000 1.119 309 R CA 1.416 57.592 56.100 0.127 0.000 0.970 309 R CB -0.393 29.915 30.300 0.013 0.000 0.864 309 R HN 0.313 nan 8.270 nan 0.000 0.440 310 Y N -0.160 120.212 120.300 0.120 0.000 2.181 310 Y HA -0.138 4.403 4.550 -0.015 0.000 0.288 310 Y C 2.313 178.241 175.900 0.047 0.000 1.146 310 Y CA 1.105 59.266 58.100 0.102 0.000 1.164 310 Y CB -0.197 38.332 38.460 0.115 0.000 0.982 310 Y HN 0.305 nan 8.280 nan 0.000 0.515 311 G N -0.283 108.663 108.800 0.244 0.000 2.418 311 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.217 311 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.217 311 G C 1.381 176.315 174.900 0.058 0.000 1.158 311 G CA 0.951 46.125 45.100 0.124 0.000 0.771 311 G HN 0.217 nan 8.290 nan 0.000 0.545 312 L N -0.004 121.273 121.223 0.091 0.000 2.056 312 L HA 0.074 4.404 4.340 -0.017 0.000 0.207 312 L C 2.659 179.486 176.870 -0.072 0.000 1.078 312 L CA 0.991 55.865 54.840 0.056 0.000 0.749 312 L CB -1.071 41.071 42.059 0.139 0.000 0.901 312 L HN 0.237 nan 8.230 nan 0.000 0.433 313 L N -0.732 120.382 121.223 -0.183 0.000 2.079 313 L HA -0.188 4.142 4.340 -0.017 0.000 0.210 313 L C 2.306 179.025 176.870 -0.251 0.000 1.081 313 L CA 1.654 56.225 54.840 -0.449 0.000 0.752 313 L CB -0.360 41.326 42.059 -0.623 0.000 0.896 313 L HN 0.196 nan 8.230 nan 0.000 0.433 314 I N -1.347 119.127 120.570 -0.160 0.000 2.252 314 I HA -0.291 3.869 4.170 -0.017 0.000 0.245 314 I C 2.259 178.240 176.117 -0.226 0.000 1.102 314 I CA 1.153 62.285 61.300 -0.280 0.000 1.385 314 I CB -0.283 37.395 38.000 -0.538 0.000 1.064 314 I HN 0.240 nan 8.210 nan 0.000 0.414 315 L N -0.182 120.956 121.223 -0.141 0.000 2.217 315 L HA -0.141 4.189 4.340 -0.017 0.000 0.211 315 L C 2.514 179.358 176.870 -0.044 0.000 1.107 315 L CA 1.074 55.890 54.840 -0.041 0.000 0.783 315 L CB -0.283 41.776 42.059 0.001 0.000 0.919 315 L HN 0.284 nan 8.230 nan 0.000 0.442 316 M N -0.655 118.881 119.600 -0.106 0.000 2.476 316 M HA -0.160 4.310 4.480 -0.017 0.000 0.262 316 M C 2.155 178.342 176.300 -0.188 0.000 1.079 316 M CA 1.188 56.418 55.300 -0.116 0.000 1.104 316 M CB -0.143 32.371 32.600 -0.143 0.000 1.409 316 M HN 0.086 nan 8.290 nan 0.000 0.467 317 K N 0.470 120.689 120.400 -0.301 0.000 2.103 317 K HA -0.092 4.218 4.320 -0.017 0.000 0.204 317 K C -0.346 175.838 176.600 -0.693 0.000 1.052 317 K CA 1.067 57.018 56.287 -0.560 0.000 0.945 317 K CB 0.278 32.290 32.500 -0.814 0.000 0.722 317 K HN 0.210 nan 8.250 nan 0.000 0.443 318 Y N 0.727 120.981 120.300 -0.078 0.000 2.915 318 Y HA 0.283 4.824 4.550 -0.016 0.000 0.350 318 Y C -2.004 173.904 175.900 0.014 0.000 1.061 318 Y CA -2.649 55.442 58.100 -0.015 0.000 1.179 318 Y CB 1.251 39.721 38.460 0.016 0.000 1.180 318 Y HN 0.106 nan 8.280 nan 0.000 0.605 319 P HA -0.187 nan 4.420 nan 0.000 0.219 319 P C 0.911 178.281 177.300 0.116 0.000 1.146 319 P CA 1.480 64.631 63.100 0.085 0.000 0.808 319 P CB 0.612 32.343 31.700 0.052 0.000 0.779 320 E N -0.100 120.177 120.200 0.128 0.000 2.077 320 E HA -0.126 4.214 4.350 -0.017 0.000 0.193 320 E C 2.198 178.881 176.600 0.139 0.000 0.989 320 E CA 0.977 57.447 56.400 0.116 0.000 0.800 320 E CB -0.395 29.369 29.700 0.107 0.000 0.746 320 E HN 0.328 nan 8.360 nan 0.000 0.452 321 I N 0.959 121.654 120.570 0.209 0.000 2.226 321 I HA -0.245 3.915 4.170 -0.017 0.000 0.245 321 I C 2.663 178.926 176.117 0.244 0.000 1.100 321 I CA 1.131 62.611 61.300 0.300 0.000 1.374 321 I CB -0.473 37.722 38.000 0.326 0.000 1.057 321 I HN 0.146 nan 8.210 nan 0.000 0.413 322 E N 1.368 121.653 120.200 0.142 0.000 2.051 322 E HA -0.288 4.052 4.350 -0.017 0.000 0.192 322 E C 2.107 178.691 176.600 -0.026 0.000 0.991 322 E CA 1.478 57.887 56.400 0.015 0.000 0.799 322 E CB 0.010 29.723 29.700 0.021 0.000 0.748 322 E HN 0.446 nan 8.360 nan 0.000 0.449 323 E N 0.460 120.727 120.200 0.111 0.000 2.049 323 E HA -0.240 4.100 4.350 -0.017 0.000 0.198 323 E C 2.064 178.725 176.600 0.103 0.000 1.007 323 E CA 1.570 58.069 56.400 0.165 0.000 0.809 323 E CB 0.106 29.878 29.700 0.121 0.000 0.749 323 E HN 0.139 nan 8.360 nan 0.000 0.450 324 K N -0.023 120.399 120.400 0.038 0.000 2.063 324 K HA -0.184 4.126 4.320 -0.017 0.000 0.208 324 K C 2.155 178.759 176.600 0.007 0.000 1.048 324 K CA 0.972 57.204 56.287 -0.091 0.000 0.928 324 K CB -0.168 32.085 32.500 -0.412 0.000 0.713 324 K HN 0.106 nan 8.250 nan 0.000 0.442 325 L N 1.255 122.572 121.223 0.157 0.000 2.013 325 L HA -0.233 4.097 4.340 -0.017 0.000 0.212 325 L C 2.343 179.260 176.870 0.077 0.000 1.073 325 L CA 1.892 56.827 54.840 0.159 0.000 0.753 325 L CB -1.152 40.946 42.059 0.064 0.000 0.890 325 L HN 0.316 nan 8.230 nan 0.000 0.432 326 H N -0.357 118.771 119.070 0.096 0.000 2.319 326 H HA -0.190 4.355 4.556 -0.017 0.000 0.299 326 H C 2.147 177.497 175.328 0.037 0.000 1.092 326 H CA 1.666 57.749 56.048 0.059 0.000 1.302 326 H CB -0.253 29.538 29.762 0.049 0.000 1.373 326 H HN 0.522 nan 8.280 nan 0.000 0.497 327 E N 1.094 121.385 120.200 0.151 0.000 2.097 327 E HA -0.201 4.139 4.350 -0.017 0.000 0.196 327 E C 2.104 178.745 176.600 0.069 0.000 1.000 327 E CA 1.920 58.367 56.400 0.077 0.000 0.804 327 E CB -0.305 29.413 29.700 0.030 0.000 0.740 327 E HN 0.544 nan 8.360 nan 0.000 0.454 328 E N -0.048 120.199 120.200 0.080 0.000 2.072 328 E HA -0.091 4.249 4.350 -0.017 0.000 0.190 328 E C 2.162 178.818 176.600 0.094 0.000 0.982 328 E CA 1.089 57.541 56.400 0.088 0.000 0.803 328 E CB -0.081 29.693 29.700 0.123 0.000 0.755 328 E HN 0.419 nan 8.360 nan 0.000 0.453 329 I N 1.500 122.131 120.570 0.102 0.000 2.099 329 I HA -0.308 3.852 4.170 -0.017 0.000 0.239 329 I C 2.033 178.187 176.117 0.061 0.000 1.066 329 I CA 1.332 62.683 61.300 0.085 0.000 1.324 329 I CB -0.355 37.702 38.000 0.096 0.000 1.037 329 I HN 0.060 nan 8.210 nan 0.000 0.401 330 D N 0.589 121.022 120.400 0.056 0.000 2.126 330 D HA -0.235 4.395 4.640 -0.017 0.000 0.190 330 D C 2.249 178.565 176.300 0.027 0.000 1.001 330 D CA 1.384 55.401 54.000 0.027 0.000 0.841 330 D CB -0.367 40.447 40.800 0.023 0.000 0.949 330 D HN 0.176 nan 8.370 nan 0.000 0.446 331 R N -0.027 120.494 120.500 0.036 0.000 2.096 331 R HA -0.115 4.215 4.340 -0.017 0.000 0.240 331 R C 2.062 178.384 176.300 0.037 0.000 1.139 331 R CA 1.136 57.255 56.100 0.032 0.000 0.952 331 R CB -0.165 30.156 30.300 0.035 0.000 0.854 331 R HN 0.119 nan 8.270 nan 0.000 0.436 332 V N -0.524 119.420 119.914 0.050 0.000 3.174 332 V HA 0.003 4.113 4.120 -0.017 0.000 0.254 332 V C 1.678 177.805 176.094 0.055 0.000 1.120 332 V CA 1.076 63.410 62.300 0.057 0.000 1.114 332 V CB 0.307 32.176 31.823 0.078 0.000 0.756 332 V HN 0.290 nan 8.190 nan 0.000 0.467 333 I N -1.550 119.050 120.570 0.049 0.000 4.398 333 I HA 0.509 4.669 4.170 -0.017 0.000 0.310 333 I C 1.150 177.282 176.117 0.024 0.000 1.232 333 I CA 0.785 62.112 61.300 0.045 0.000 1.312 333 I CB 0.855 38.886 38.000 0.052 0.000 1.347 333 I HN 0.396 nan 8.210 nan 0.000 0.454 334 G N 2.015 110.823 108.800 0.013 0.000 2.795 334 G HA2 -0.171 3.779 3.960 -0.017 0.000 0.664 334 G HA3 -0.171 3.779 3.960 -0.017 0.000 0.664 334 G C -2.373 172.503 174.900 -0.041 0.000 1.381 334 G CA -0.532 44.563 45.100 -0.008 0.000 0.853 334 G HN 0.029 nan 8.290 nan 0.000 0.545 335 P HA 0.064 nan 4.420 nan 0.000 0.226 335 P C 1.449 178.647 177.300 -0.168 0.000 1.146 335 P CA 1.964 64.980 63.100 -0.141 0.000 0.773 335 P CB 0.288 31.921 31.700 -0.112 0.000 0.772 336 S N -2.257 113.400 115.700 -0.070 0.000 2.830 336 S HA 0.135 4.595 4.470 -0.017 0.000 0.249 336 S C 0.894 175.521 174.600 0.044 0.000 1.084 336 S CA -0.373 57.816 58.200 -0.019 0.000 0.852 336 S CB 0.020 63.218 63.200 -0.005 0.000 0.802 336 S HN -0.109 nan 8.310 nan 0.000 0.481 337 R N 2.714 123.237 120.500 0.039 0.000 2.267 337 R HA 0.209 4.539 4.340 -0.017 0.000 0.319 337 R C -0.615 175.732 176.300 0.078 0.000 1.067 337 R CA -0.455 55.677 56.100 0.053 0.000 0.936 337 R CB -0.010 30.314 30.300 0.040 0.000 1.006 337 R HN 0.398 nan 8.270 nan 0.000 0.452 338 I N 4.354 124.974 120.570 0.085 0.000 2.906 338 I HA 0.036 4.196 4.170 -0.017 0.000 0.302 338 I C -2.089 174.076 176.117 0.080 0.000 1.220 338 I CA -1.083 60.272 61.300 0.090 0.000 1.441 338 I CB -0.479 37.562 38.000 0.068 0.000 1.336 338 I HN 0.419 nan 8.210 nan 0.000 0.565 339 P HA 0.392 nan 4.420 nan 0.000 0.271 339 P C -0.825 176.542 177.300 0.112 0.000 1.238 339 P CA -0.177 62.965 63.100 0.072 0.000 0.794 339 P CB 0.618 32.308 31.700 -0.017 0.000 0.959 340 A N 0.650 123.580 122.820 0.183 0.000 2.566 340 A HA 0.402 4.712 4.320 -0.017 0.000 0.297 340 A C 0.936 178.674 177.584 0.257 0.000 1.059 340 A CA -0.678 51.469 52.037 0.184 0.000 0.691 340 A CB 0.121 19.192 19.000 0.117 0.000 1.282 340 A HN 0.559 nan 8.150 nan 0.000 0.401 341 I N 0.406 121.090 120.570 0.189 0.000 2.300 341 I HA -0.313 3.847 4.170 -0.017 0.000 0.252 341 I C 1.800 177.915 176.117 -0.004 0.000 1.119 341 I CA 2.055 63.404 61.300 0.081 0.000 1.384 341 I CB -0.513 37.498 38.000 0.019 0.000 1.062 341 I HN 0.695 nan 8.210 nan 0.000 0.426 342 K N 1.240 121.663 120.400 0.038 0.000 2.057 342 K HA -0.159 4.151 4.320 -0.017 0.000 0.207 342 K C 1.741 178.350 176.600 0.014 0.000 1.049 342 K CA 1.832 58.125 56.287 0.010 0.000 0.931 342 K CB -0.527 31.989 32.500 0.027 0.000 0.714 342 K HN 0.445 nan 8.250 nan 0.000 0.440 343 D N 0.734 121.193 120.400 0.098 0.000 2.271 343 D HA -0.203 4.427 4.640 -0.017 0.000 0.207 343 D C 1.823 178.205 176.300 0.137 0.000 0.983 343 D CA 0.809 54.902 54.000 0.155 0.000 0.878 343 D CB -0.158 40.795 40.800 0.254 0.000 0.920 343 D HN 0.220 nan 8.370 nan 0.000 0.479 344 R N 1.065 121.526 120.500 -0.065 0.000 2.096 344 R HA -0.198 4.132 4.340 -0.017 0.000 0.240 344 R C 2.388 178.580 176.300 -0.181 0.000 1.139 344 R CA 1.784 57.656 56.100 -0.379 0.000 0.952 344 R CB -0.202 29.561 30.300 -0.894 0.000 0.854 344 R HN 0.331 nan 8.270 nan 0.000 0.436 345 Q N -0.238 119.480 119.800 -0.137 0.000 2.297 345 Q HA -0.169 4.161 4.340 -0.017 0.000 0.208 345 Q C 0.627 176.618 176.000 -0.015 0.000 0.981 345 Q CA 1.455 57.211 55.803 -0.078 0.000 0.876 345 Q CB 0.045 28.749 28.738 -0.057 0.000 0.921 345 Q HN 0.412 nan 8.270 nan 0.000 0.446 346 E N 0.285 120.495 120.200 0.017 0.000 2.452 346 E HA 0.151 4.491 4.350 -0.017 0.000 0.197 346 E C 0.427 177.076 176.600 0.082 0.000 1.022 346 E CA 0.245 56.676 56.400 0.051 0.000 0.890 346 E CB 0.345 30.082 29.700 0.061 0.000 0.918 346 E HN 0.497 nan 8.360 nan 0.000 0.496 347 M N 2.650 122.309 119.600 0.098 0.000 2.986 347 M HA 0.188 4.658 4.480 -0.017 0.000 0.241 347 M C -1.837 174.553 176.300 0.149 0.000 1.191 347 M CA -1.596 53.799 55.300 0.157 0.000 1.143 347 M CB 1.193 33.944 32.600 0.251 0.000 1.242 347 M HN -0.218 nan 8.290 nan 0.000 0.543 348 P HA -0.211 nan 4.420 nan 0.000 0.217 348 P C 1.158 178.597 177.300 0.232 0.000 1.150 348 P CA 1.510 64.719 63.100 0.183 0.000 0.832 348 P CB 0.056 31.869 31.700 0.189 0.000 0.787 349 Y N 0.473 120.843 120.300 0.116 0.000 2.242 349 Y HA -0.102 4.438 4.550 -0.017 0.000 0.291 349 Y C 2.707 178.683 175.900 0.127 0.000 1.137 349 Y CA 1.589 59.753 58.100 0.107 0.000 1.181 349 Y CB -0.778 37.727 38.460 0.076 0.000 0.989 349 Y HN -0.210 nan 8.280 nan 0.000 0.527 350 M N -0.181 119.528 119.600 0.182 0.000 2.200 350 M HA -0.121 4.349 4.480 -0.017 0.000 0.265 350 M C 1.736 178.129 176.300 0.155 0.000 1.066 350 M CA 1.990 57.382 55.300 0.153 0.000 1.127 350 M CB -0.463 32.283 32.600 0.243 0.000 1.379 350 M HN 0.129 nan 8.290 nan 0.000 0.420 351 D N -0.081 120.394 120.400 0.124 0.000 2.144 351 D HA -0.064 4.566 4.640 -0.017 0.000 0.199 351 D C 1.862 178.215 176.300 0.088 0.000 0.984 351 D CA 1.591 55.580 54.000 -0.018 0.000 0.834 351 D CB -0.037 40.571 40.800 -0.321 0.000 0.955 351 D HN 0.472 nan 8.370 nan 0.000 0.465 352 A N -0.024 122.891 122.820 0.158 0.000 1.873 352 A HA -0.075 4.235 4.320 -0.017 0.000 0.215 352 A C 2.602 180.174 177.584 -0.021 0.000 1.186 352 A CA 1.284 53.415 52.037 0.157 0.000 0.616 352 A CB -0.770 18.274 19.000 0.073 0.000 0.823 352 A HN 0.176 nan 8.150 nan 0.000 0.442 353 V N -0.279 119.569 119.914 -0.110 0.000 2.295 353 V HA -0.232 3.878 4.120 -0.017 0.000 0.246 353 V C 2.608 178.731 176.094 0.047 0.000 1.049 353 V CA 2.043 64.293 62.300 -0.084 0.000 1.024 353 V CB -0.617 31.143 31.823 -0.104 0.000 0.648 353 V HN 0.369 nan 8.190 nan 0.000 0.447 354 V N -0.431 119.527 119.914 0.074 0.000 2.332 354 V HA -0.306 3.803 4.120 -0.017 0.000 0.248 354 V C 2.294 178.377 176.094 -0.017 0.000 1.055 354 V CA 2.350 64.697 62.300 0.079 0.000 1.038 354 V CB -0.876 31.023 31.823 0.128 0.000 0.651 354 V HN 0.638 nan 8.190 nan 0.000 0.450 355 H N -0.283 118.629 119.070 -0.263 0.000 2.326 355 H HA -0.126 4.420 4.556 -0.017 0.000 0.301 355 H C 2.284 177.442 175.328 -0.283 0.000 1.081 355 H CA 1.722 57.416 56.048 -0.589 0.000 1.334 355 H CB -0.141 28.595 29.762 -1.711 0.000 1.385 355 H HN 0.399 nan 8.280 nan 0.000 0.504 356 E N 0.749 120.907 120.200 -0.068 0.000 2.204 356 E HA -0.096 4.244 4.350 -0.017 0.000 0.195 356 E C 1.937 178.688 176.600 0.252 0.000 0.990 356 E CA 0.738 57.200 56.400 0.103 0.000 0.821 356 E CB -0.357 29.198 29.700 -0.243 0.000 0.750 356 E HN 0.496 nan 8.360 nan 0.000 0.477 357 I N 0.376 121.139 120.570 0.321 0.000 2.226 357 I HA -0.313 3.847 4.170 -0.017 0.000 0.245 357 I C 2.274 178.540 176.117 0.248 0.000 1.100 357 I CA 1.438 62.969 61.300 0.384 0.000 1.374 357 I CB -0.298 37.861 38.000 0.265 0.000 1.057 357 I HN 0.207 nan 8.210 nan 0.000 0.413 358 Q N -0.071 119.846 119.800 0.194 0.000 2.230 358 Q HA -0.144 4.186 4.340 -0.017 0.000 0.202 358 Q C 2.289 178.358 176.000 0.114 0.000 0.963 358 Q CA 0.727 56.598 55.803 0.115 0.000 0.866 358 Q CB -0.157 28.647 28.738 0.110 0.000 0.931 358 Q HN 0.409 nan 8.270 nan 0.000 0.452 359 R N 0.372 121.017 120.500 0.242 0.000 2.075 359 R HA -0.091 4.239 4.340 -0.017 0.000 0.226 359 R C 1.953 178.368 176.300 0.192 0.000 1.114 359 R CA 0.860 57.074 56.100 0.190 0.000 0.972 359 R CB -0.215 30.224 30.300 0.231 0.000 0.869 359 R HN 0.252 nan 8.270 nan 0.000 0.437 360 F N 2.253 122.261 119.950 0.096 0.000 2.216 360 F HA -0.119 4.398 4.527 -0.017 0.000 0.300 360 F C 1.955 177.826 175.800 0.117 0.000 1.085 360 F CA 1.452 59.541 58.000 0.149 0.000 1.326 360 F CB -0.010 39.157 39.000 0.277 0.000 1.027 360 F HN 0.110 nan 8.300 nan 0.000 0.497 361 I N -1.967 118.575 120.570 -0.046 0.000 3.603 361 I HA 0.126 4.285 4.170 -0.017 0.000 0.297 361 I C 0.759 176.753 176.117 -0.206 0.000 1.269 361 I CA 0.768 61.874 61.300 -0.325 0.000 1.361 361 I CB -1.370 36.339 38.000 -0.484 0.000 1.063 361 I HN 0.140 nan 8.210 nan 0.000 0.448 362 T N 0.350 114.831 114.554 -0.122 0.000 3.219 362 T HA -0.238 4.102 4.350 -0.017 0.000 0.433 362 T C 0.580 175.216 174.700 -0.107 0.000 0.771 362 T CA 0.934 62.954 62.100 -0.134 0.000 2.178 362 T CB -2.129 66.609 68.868 -0.216 0.000 1.666 362 T HN 0.543 nan 8.240 nan 0.000 0.607 363 L N 1.986 123.167 121.223 -0.070 0.000 2.046 363 L HA 0.216 4.546 4.340 -0.017 0.000 0.208 363 L C 1.761 178.650 176.870 0.033 0.000 1.077 363 L CA 2.191 57.050 54.840 0.031 0.000 0.747 363 L CB -0.070 42.015 42.059 0.045 0.000 0.896 363 L HN 0.952 nan 8.230 nan 0.000 0.432 364 V N 0.694 120.569 119.914 -0.065 0.000 2.235 364 V HA 0.358 4.468 4.120 -0.017 0.000 0.266 364 V C -1.544 174.468 176.094 -0.136 0.000 1.055 364 V CA -1.481 60.751 62.300 -0.114 0.000 0.844 364 V CB 0.590 32.310 31.823 -0.171 0.000 1.097 364 V HN 0.162 nan 8.190 nan 0.000 0.453 365 P HA -0.058 nan 4.420 nan 0.000 0.217 365 P C 0.940 178.195 177.300 -0.075 0.000 1.150 365 P CA 1.126 64.158 63.100 -0.113 0.000 0.832 365 P CB 0.373 32.001 31.700 -0.121 0.000 0.787 366 S N -0.495 115.170 115.700 -0.059 0.000 2.561 366 S HA 0.132 4.592 4.470 -0.017 0.000 0.245 366 S C 0.348 174.916 174.600 -0.053 0.000 1.001 366 S CA -0.458 57.749 58.200 0.012 0.000 1.002 366 S CB -0.927 62.329 63.200 0.094 0.000 0.805 366 S HN 0.170 nan 8.310 nan 0.000 0.458 367 N N 0.720 119.357 118.700 -0.106 0.000 6.746 367 N HA -0.199 4.531 4.740 -0.017 0.000 0.415 367 N C -0.948 174.471 175.510 -0.152 0.000 0.941 367 N CA 0.465 53.443 53.050 -0.121 0.000 1.510 367 N CB -0.563 37.859 38.487 -0.109 0.000 0.796 367 N HN 0.228 nan 8.380 nan 0.000 0.371 368 L N 2.259 123.404 121.223 -0.130 0.000 2.375 368 L HA 0.497 4.827 4.340 -0.017 0.000 0.271 368 L C -1.449 175.414 176.870 -0.011 0.000 1.107 368 L CA -1.192 53.566 54.840 -0.137 0.000 0.806 368 L CB 0.327 42.277 42.059 -0.181 0.000 1.146 368 L HN 0.448 nan 8.230 nan 0.000 0.447 369 P HA 0.128 nan 4.420 nan 0.000 0.275 369 P C -0.757 176.550 177.300 0.011 0.000 1.227 369 P CA -0.077 63.023 63.100 0.000 0.000 0.781 369 P CB 0.606 32.295 31.700 -0.017 0.000 0.906 370 H N 0.769 119.734 119.070 -0.174 0.000 2.559 370 H HA 0.363 4.909 4.556 -0.017 0.000 0.343 370 H C 0.350 175.574 175.328 -0.174 0.000 1.209 370 H CA -0.528 55.416 56.048 -0.174 0.000 1.287 370 H CB 1.953 31.612 29.762 -0.172 0.000 1.650 370 H HN 0.558 nan 8.280 nan 0.000 0.567 371 E N 0.104 120.272 120.200 -0.054 0.000 2.393 371 E HA 0.613 4.953 4.350 -0.017 0.000 0.273 371 E C -1.520 175.096 176.600 0.026 0.000 0.918 371 E CA -1.349 55.016 56.400 -0.057 0.000 0.773 371 E CB 1.776 31.431 29.700 -0.074 0.000 1.275 371 E HN 0.584 nan 8.360 nan 0.000 0.451 372 A N 1.132 123.981 122.820 0.048 0.000 2.450 372 A HA 0.258 4.568 4.320 -0.017 0.000 0.255 372 A C 0.993 178.624 177.584 0.077 0.000 1.096 372 A CA 0.306 52.441 52.037 0.165 0.000 0.778 372 A CB 0.233 19.329 19.000 0.161 0.000 1.031 372 A HN 0.773 nan 8.150 nan 0.000 0.494 373 T N 0.166 114.766 114.554 0.077 0.000 3.009 373 T HA 0.143 4.483 4.350 -0.017 0.000 0.258 373 T C 0.688 175.407 174.700 0.032 0.000 1.063 373 T CA 0.690 62.811 62.100 0.035 0.000 1.139 373 T CB -0.178 68.708 68.868 0.030 0.000 0.890 373 T HN 0.875 nan 8.240 nan 0.000 0.471 374 R N 0.355 120.878 120.500 0.037 0.000 2.771 374 R HA 0.586 4.916 4.340 -0.017 0.000 0.274 374 R C -1.902 174.424 176.300 0.044 0.000 0.987 374 R CA -1.031 55.089 56.100 0.032 0.000 0.908 374 R CB 0.460 30.774 30.300 0.023 0.000 1.213 374 R HN -0.173 nan 8.270 nan 0.000 0.468 375 D N 1.487 121.912 120.400 0.041 0.000 2.648 375 D HA 0.089 4.719 4.640 -0.017 0.000 0.229 375 D C -0.590 175.744 176.300 0.057 0.000 1.119 375 D CA 1.300 55.330 54.000 0.050 0.000 0.850 375 D CB 0.645 41.470 40.800 0.042 0.000 1.169 375 D HN 0.495 nan 8.370 nan 0.000 0.489 376 T N 1.720 116.322 114.554 0.079 0.000 2.894 376 T HA 0.524 4.864 4.350 -0.017 0.000 0.309 376 T C -0.590 174.185 174.700 0.125 0.000 1.208 376 T CA -0.607 61.544 62.100 0.085 0.000 1.016 376 T CB 1.377 70.267 68.868 0.038 0.000 1.192 376 T HN 0.103 nan 8.240 nan 0.000 0.491 377 I N 2.469 123.127 120.570 0.147 0.000 2.389 377 I HA 0.637 4.797 4.170 -0.017 0.000 0.288 377 I C -1.465 174.776 176.117 0.206 0.000 0.999 377 I CA -0.726 60.672 61.300 0.162 0.000 1.129 377 I CB 0.751 38.820 38.000 0.115 0.000 1.288 377 I HN 0.616 nan 8.210 nan 0.000 0.444 378 F N 6.102 126.061 119.950 0.015 0.000 2.539 378 F HA 0.498 5.015 4.527 -0.016 0.000 0.318 378 F C 0.635 176.470 175.800 0.059 0.000 1.135 378 F CA -0.753 57.202 58.000 -0.076 0.000 0.915 378 F CB 0.970 39.886 39.000 -0.140 0.000 1.176 378 F HN 0.459 nan 8.300 nan 0.000 0.440 379 R N 4.143 124.389 120.500 -0.424 0.000 3.314 379 R HA -0.238 4.092 4.340 -0.017 0.000 0.243 379 R C 1.054 177.154 176.300 -0.333 0.000 0.954 379 R CA 0.932 56.856 56.100 -0.293 0.000 0.645 379 R CB -2.095 28.078 30.300 -0.212 0.000 1.022 379 R HN 1.380 nan 8.270 nan 0.000 0.468 380 G N -1.842 106.844 108.800 -0.191 0.000 2.184 380 G HA2 -0.367 3.583 3.960 -0.017 0.000 0.264 380 G HA3 -0.367 3.583 3.960 -0.017 0.000 0.264 380 G C -0.141 174.636 174.900 -0.206 0.000 0.975 380 G CA 0.646 45.617 45.100 -0.215 0.000 0.642 380 G HN 0.446 nan 8.290 nan 0.000 0.536 381 Y N -1.060 119.291 120.300 0.084 0.000 2.419 381 Y HA 0.678 5.218 4.550 -0.016 0.000 0.328 381 Y C 0.463 176.418 175.900 0.091 0.000 1.162 381 Y CA -1.452 56.700 58.100 0.086 0.000 1.174 381 Y CB 1.415 39.938 38.460 0.106 0.000 1.228 381 Y HN 0.172 nan 8.280 nan 0.000 0.473 382 L N 3.810 125.179 121.223 0.243 0.000 2.290 382 L HA 0.479 4.809 4.340 -0.017 0.000 0.284 382 L C -1.125 175.812 176.870 0.113 0.000 1.078 382 L CA -0.208 54.724 54.840 0.152 0.000 0.815 382 L CB -0.003 42.122 42.059 0.109 0.000 1.162 382 L HN 0.462 nan 8.230 nan 0.000 0.435 383 I N 8.290 128.920 120.570 0.100 0.000 2.330 383 I HA 0.393 4.553 4.170 -0.017 0.000 0.286 383 I C -2.013 174.132 176.117 0.047 0.000 1.025 383 I CA -1.762 59.561 61.300 0.038 0.000 1.197 383 I CB 1.079 39.100 38.000 0.035 0.000 1.358 383 I HN 0.563 nan 8.210 nan 0.000 0.467 384 P HA 0.019 nan 4.420 nan 0.000 0.269 384 P C -0.645 176.664 177.300 0.015 0.000 1.217 384 P CA -0.535 62.577 63.100 0.019 0.000 0.783 384 P CB 0.469 32.173 31.700 0.007 0.000 0.898 385 K N 1.397 121.810 120.400 0.021 0.000 2.355 385 K HA 0.301 4.611 4.320 -0.017 0.000 0.270 385 K C 0.987 177.587 176.600 -0.000 0.000 1.003 385 K CA 0.388 56.687 56.287 0.020 0.000 0.957 385 K CB -0.647 31.866 32.500 0.022 0.000 0.939 385 K HN 0.683 nan 8.250 nan 0.000 0.482 386 G N 2.068 110.865 108.800 -0.005 0.000 2.187 386 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.261 386 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.261 386 G C 0.007 174.874 174.900 -0.055 0.000 1.000 386 G CA 0.732 45.816 45.100 -0.026 0.000 0.718 386 G HN 0.715 nan 8.290 nan 0.000 0.519 387 T N 0.628 115.142 114.554 -0.067 0.000 2.888 387 T HA 0.389 4.728 4.350 -0.017 0.000 0.301 387 T C 0.905 175.507 174.700 -0.164 0.000 1.001 387 T CA -0.162 61.861 62.100 -0.129 0.000 1.147 387 T CB 1.891 70.665 68.868 -0.157 0.000 0.931 387 T HN 0.338 nan 8.240 nan 0.000 0.541 388 V N 4.684 124.484 119.914 -0.190 0.000 2.572 388 V HA 0.189 4.299 4.120 -0.017 0.000 0.291 388 V C 0.299 176.217 176.094 -0.292 0.000 1.039 388 V CA -0.265 61.919 62.300 -0.194 0.000 1.055 388 V CB 1.171 32.898 31.823 -0.160 0.000 0.969 388 V HN 0.629 nan 8.190 nan 0.000 0.482 389 V N 5.825 125.556 119.914 -0.306 0.000 2.444 389 V HA 0.363 4.473 4.120 -0.017 0.000 0.294 389 V C -0.245 175.609 176.094 -0.400 0.000 1.022 389 V CA -0.487 61.523 62.300 -0.482 0.000 0.850 389 V CB 2.021 33.412 31.823 -0.720 0.000 0.992 389 V HN 0.599 nan 8.190 nan 0.000 0.426 390 V N 7.978 127.611 119.914 -0.469 0.000 2.275 390 V HA 0.351 4.461 4.120 -0.017 0.000 0.272 390 V C -2.379 173.466 176.094 -0.416 0.000 1.028 390 V CA -1.705 60.370 62.300 -0.375 0.000 0.810 390 V CB 1.524 33.138 31.823 -0.349 0.000 1.043 390 V HN 0.736 nan 8.190 nan 0.000 0.453 391 P HA 0.231 nan 4.420 nan 0.000 0.283 391 P C 0.103 177.261 177.300 -0.238 0.000 1.412 391 P CA -0.200 62.688 63.100 -0.354 0.000 0.912 391 P CB 0.672 32.118 31.700 -0.424 0.000 1.132 392 T N 4.178 118.614 114.554 -0.196 0.000 2.817 392 T HA 0.134 4.474 4.350 -0.017 0.000 0.295 392 T C 1.535 176.170 174.700 -0.109 0.000 0.958 392 T CA 0.266 62.301 62.100 -0.107 0.000 1.157 392 T CB 0.008 68.839 68.868 -0.061 0.000 0.898 392 T HN 0.217 nan 8.240 nan 0.000 0.536 393 L N 3.246 124.415 121.223 -0.090 0.000 2.168 393 L HA 0.069 4.399 4.340 -0.017 0.000 0.203 393 L C 2.711 179.541 176.870 -0.067 0.000 1.078 393 L CA 0.411 55.202 54.840 -0.082 0.000 0.780 393 L CB -0.417 41.581 42.059 -0.102 0.000 0.939 393 L HN 0.650 nan 8.230 nan 0.000 0.451 394 D N 0.704 121.047 120.400 -0.094 0.000 2.149 394 D HA -0.271 4.359 4.640 -0.017 0.000 0.194 394 D C 1.989 178.237 176.300 -0.087 0.000 1.001 394 D CA 2.118 56.035 54.000 -0.137 0.000 0.849 394 D CB -0.456 40.221 40.800 -0.205 0.000 0.939 394 D HN 0.389 nan 8.370 nan 0.000 0.449 395 S N 0.002 115.626 115.700 -0.126 0.000 2.419 395 S HA -0.091 4.369 4.470 -0.017 0.000 0.233 395 S C 2.265 176.857 174.600 -0.014 0.000 1.016 395 S CA 1.108 59.183 58.200 -0.209 0.000 0.974 395 S CB -0.636 62.062 63.200 -0.836 0.000 0.786 395 S HN 0.232 nan 8.310 nan 0.000 0.492 396 V N 1.932 121.871 119.914 0.043 0.000 2.302 396 V HA 0.027 4.137 4.120 -0.017 0.000 0.243 396 V C 2.489 178.772 176.094 0.315 0.000 1.036 396 V CA 1.467 63.887 62.300 0.200 0.000 1.020 396 V CB -0.785 31.136 31.823 0.162 0.000 0.657 396 V HN 0.448 nan 8.190 nan 0.000 0.453 397 L N -1.573 119.792 121.223 0.237 0.000 2.362 397 L HA -0.088 4.242 4.340 -0.017 0.000 0.219 397 L C 1.629 178.696 176.870 0.328 0.000 1.134 397 L CA 1.456 56.454 54.840 0.263 0.000 0.807 397 L CB -0.271 41.883 42.059 0.159 0.000 0.927 397 L HN 0.388 nan 8.230 nan 0.000 0.447 398 Y N -1.193 119.141 120.300 0.056 0.000 2.681 398 Y HA 0.106 4.646 4.550 -0.017 0.000 0.267 398 Y C 0.689 176.647 175.900 0.096 0.000 1.166 398 Y CA -0.884 57.239 58.100 0.040 0.000 1.209 398 Y CB 0.424 38.887 38.460 0.005 0.000 1.161 398 Y HN 0.036 nan 8.280 nan 0.000 0.534 399 D N 2.040 122.606 120.400 0.276 0.000 2.502 399 D HA -0.105 4.525 4.640 -0.017 0.000 0.249 399 D C 0.700 177.005 176.300 0.009 0.000 1.188 399 D CA 0.385 54.467 54.000 0.137 0.000 0.890 399 D CB 0.652 41.504 40.800 0.087 0.000 1.140 399 D HN 0.482 nan 8.370 nan 0.000 0.505 400 N N 3.186 121.895 118.700 0.015 0.000 2.461 400 N HA -0.126 4.604 4.740 -0.017 0.000 0.188 400 N C 0.834 176.290 175.510 -0.089 0.000 1.134 400 N CA 0.615 53.652 53.050 -0.022 0.000 0.878 400 N CB 0.222 38.724 38.487 0.025 0.000 0.972 400 N HN 0.404 nan 8.380 nan 0.000 0.456 401 Q N 0.116 119.825 119.800 -0.153 0.000 2.324 401 Q HA 0.040 4.370 4.340 -0.017 0.000 0.207 401 Q C 1.355 177.120 176.000 -0.391 0.000 0.928 401 Q CA 0.716 56.393 55.803 -0.209 0.000 0.890 401 Q CB -0.020 28.625 28.738 -0.155 0.000 1.001 401 Q HN 0.488 nan 8.270 nan 0.000 0.517 402 E N 0.066 119.865 120.200 -0.669 0.000 2.107 402 E HA -0.062 4.278 4.350 -0.017 0.000 0.191 402 E C -0.438 175.482 176.600 -1.134 0.000 0.982 402 E CA 0.751 56.480 56.400 -1.117 0.000 0.809 402 E CB 0.234 28.775 29.700 -1.931 0.000 0.756 402 E HN 0.081 nan 8.360 nan 0.000 0.459 403 F N 0.938 120.628 119.950 -0.435 0.000 2.449 403 F HA 0.398 4.915 4.527 -0.016 0.000 0.344 403 F C -2.265 173.379 175.800 -0.260 0.000 1.180 403 F CA -3.171 54.550 58.000 -0.466 0.000 1.209 403 F CB 1.109 39.620 39.000 -0.814 0.000 1.440 403 F HN -0.196 nan 8.300 nan 0.000 0.526 404 P HA 0.010 nan 4.420 nan 0.000 0.264 404 P C -0.369 177.007 177.300 0.128 0.000 1.183 404 P CA 0.551 63.666 63.100 0.024 0.000 0.763 404 P CB 0.305 31.999 31.700 -0.010 0.000 0.807 405 D N 2.614 123.055 120.400 0.069 0.000 2.746 405 D HA -0.145 4.484 4.640 -0.017 0.000 0.241 405 D C -1.457 174.879 176.300 0.060 0.000 1.140 405 D CA 0.249 54.297 54.000 0.080 0.000 0.707 405 D CB -0.846 39.998 40.800 0.073 0.000 1.034 405 D HN 0.406 nan 8.370 nan 0.000 0.423 406 P HA -0.218 nan 4.420 nan 0.000 0.220 406 P C 1.354 178.307 177.300 -0.579 0.000 1.148 406 P CA 1.315 64.158 63.100 -0.430 0.000 0.803 406 P CB 0.242 31.727 31.700 -0.357 0.000 0.782 407 E N 0.318 120.425 120.200 -0.154 0.000 2.358 407 E HA -0.060 4.280 4.350 -0.017 0.000 0.195 407 E C 0.370 177.155 176.600 0.307 0.000 1.010 407 E CA 0.785 57.234 56.400 0.081 0.000 0.856 407 E CB -0.392 29.432 29.700 0.206 0.000 0.795 407 E HN 0.170 nan 8.360 nan 0.000 0.504 408 K N 1.012 121.546 120.400 0.223 0.000 2.143 408 K HA 0.207 4.517 4.320 -0.017 0.000 0.272 408 K C -0.496 176.198 176.600 0.157 0.000 1.001 408 K CA -0.919 55.499 56.287 0.217 0.000 0.915 408 K CB 0.808 33.362 32.500 0.089 0.000 1.047 408 K HN 0.016 nan 8.250 nan 0.000 0.458 409 F N 2.872 122.639 119.950 -0.305 0.000 2.466 409 F HA 0.120 4.638 4.527 -0.016 0.000 0.363 409 F C -0.301 175.219 175.800 -0.467 0.000 1.109 409 F CA 0.137 57.794 58.000 -0.572 0.000 1.161 409 F CB 0.361 38.716 39.000 -1.075 0.000 1.117 409 F HN 0.307 nan 8.300 nan 0.000 0.539 410 K N 8.037 127.953 120.400 -0.807 0.000 2.668 410 K HA 0.240 4.550 4.320 -0.017 0.000 0.246 410 K C -2.198 174.000 176.600 -0.670 0.000 0.976 410 K CA -1.589 54.264 56.287 -0.722 0.000 0.902 410 K CB 1.890 33.886 32.500 -0.840 0.000 1.172 410 K HN 0.216 nan 8.250 nan 0.000 0.452 411 P HA -0.274 nan 4.420 nan 0.000 0.217 411 P C 0.716 177.903 177.300 -0.188 0.000 1.148 411 P CA 1.278 64.159 63.100 -0.364 0.000 0.834 411 P CB 0.277 31.707 31.700 -0.449 0.000 0.783 412 E N -1.189 118.877 120.200 -0.223 0.000 2.463 412 E HA -0.218 4.121 4.350 -0.017 0.000 0.201 412 E C 1.394 177.872 176.600 -0.202 0.000 1.045 412 E CA 1.090 57.386 56.400 -0.174 0.000 0.872 412 E CB -1.585 28.023 29.700 -0.154 0.000 0.797 412 E HN 0.519 nan 8.360 nan 0.000 0.538 413 H N -0.998 117.951 119.070 -0.201 0.000 2.489 413 H HA -0.019 4.527 4.556 -0.017 0.000 0.293 413 H C 0.385 175.348 175.328 -0.608 0.000 1.066 413 H CA 0.997 56.858 56.048 -0.312 0.000 1.305 413 H CB -0.012 29.533 29.762 -0.362 0.000 1.386 413 H HN 0.124 nan 8.280 nan 0.000 0.551 414 F N -0.171 119.720 119.950 -0.098 0.000 2.735 414 F HA 0.290 4.807 4.527 -0.017 0.000 0.308 414 F C -0.506 175.075 175.800 -0.365 0.000 1.112 414 F CA -0.174 57.627 58.000 -0.331 0.000 1.235 414 F CB 0.762 39.544 39.000 -0.363 0.000 1.027 414 F HN -0.126 nan 8.300 nan 0.000 0.528 415 L N 0.580 121.749 121.223 -0.089 0.000 2.362 415 L HA 0.476 4.806 4.340 -0.017 0.000 0.271 415 L C -0.492 176.330 176.870 -0.080 0.000 1.002 415 L CA -1.056 53.755 54.840 -0.048 0.000 0.818 415 L CB 1.781 43.859 42.059 0.031 0.000 1.298 415 L HN 0.039 nan 8.230 nan 0.000 0.420 416 N N -0.018 118.645 118.700 -0.062 0.000 2.538 416 N HA 0.255 4.985 4.740 -0.017 0.000 0.292 416 N C 0.288 175.777 175.510 -0.034 0.000 1.262 416 N CA -0.798 52.214 53.050 -0.063 0.000 0.976 416 N CB 0.555 39.004 38.487 -0.062 0.000 1.161 416 N HN 0.444 nan 8.380 nan 0.000 0.598 417 E N -0.688 119.490 120.200 -0.036 0.000 2.110 417 E HA -0.141 4.199 4.350 -0.017 0.000 0.193 417 E C 1.029 177.622 176.600 -0.012 0.000 0.988 417 E CA 0.807 57.191 56.400 -0.026 0.000 0.804 417 E CB -0.289 29.392 29.700 -0.030 0.000 0.745 417 E HN 0.449 nan 8.360 nan 0.000 0.458 418 N N -0.205 118.490 118.700 -0.008 0.000 2.089 418 N HA -0.209 4.521 4.740 -0.017 0.000 0.198 418 N C 1.335 176.854 175.510 0.016 0.000 1.017 418 N CA 2.014 55.066 53.050 0.004 0.000 0.880 418 N CB -0.332 38.159 38.487 0.007 0.000 1.042 418 N HN 0.374 nan 8.380 nan 0.000 0.446 419 G N -0.783 108.032 108.800 0.024 0.000 2.179 419 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.220 419 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.220 419 G C 0.091 175.041 174.900 0.083 0.000 0.990 419 G CA 0.434 45.566 45.100 0.053 0.000 0.646 419 G HN 0.645 nan 8.290 nan 0.000 0.517 420 K N 0.003 120.446 120.400 0.070 0.000 2.087 420 K HA 0.660 4.970 4.320 -0.017 0.000 0.255 420 K C 0.291 176.970 176.600 0.131 0.000 0.988 420 K CA -1.009 55.339 56.287 0.102 0.000 0.915 420 K CB 0.598 33.143 32.500 0.076 0.000 1.043 420 K HN 0.085 nan 8.250 nan 0.000 0.457 421 F N 2.621 122.581 119.950 0.017 0.000 2.629 421 F HA 0.021 4.538 4.527 -0.017 0.000 0.377 421 F C 0.068 175.883 175.800 0.026 0.000 1.101 421 F CA 0.751 58.753 58.000 0.002 0.000 1.301 421 F CB 0.475 39.448 39.000 -0.044 0.000 1.062 421 F HN 0.457 nan 8.300 nan 0.000 0.583 422 K N 7.169 127.130 120.400 -0.732 0.000 2.449 422 K HA 0.153 4.463 4.320 -0.017 0.000 0.257 422 K C -1.315 174.891 176.600 -0.657 0.000 0.989 422 K CA -0.762 55.227 56.287 -0.497 0.000 0.916 422 K CB 0.480 32.804 32.500 -0.294 0.000 1.136 422 K HN 0.666 nan 8.250 nan 0.000 0.439 423 Y N 2.569 122.627 120.300 -0.404 0.000 2.597 423 Y HA 0.084 4.624 4.550 -0.017 0.000 0.336 423 Y C -0.316 175.582 175.900 -0.002 0.000 1.216 423 Y CA 0.892 58.943 58.100 -0.083 0.000 1.463 423 Y CB 1.010 39.535 38.460 0.109 0.000 1.303 423 Y HN 0.498 nan 8.280 nan 0.000 0.576 424 S N 4.106 119.495 115.700 -0.518 0.000 2.513 424 S HA 0.167 4.627 4.470 -0.017 0.000 0.299 424 S C 0.331 174.616 174.600 -0.525 0.000 1.087 424 S CA -0.740 57.234 58.200 -0.377 0.000 1.012 424 S CB 1.094 64.260 63.200 -0.057 0.000 1.044 424 S HN 0.937 nan 8.310 nan 0.000 0.485 425 D N 2.239 122.552 120.400 -0.145 0.000 2.347 425 D HA -0.019 4.611 4.640 -0.017 0.000 0.215 425 D C 0.407 176.810 176.300 0.172 0.000 0.976 425 D CA 0.833 54.870 54.000 0.062 0.000 0.884 425 D CB 0.172 41.080 40.800 0.180 0.000 0.915 425 D HN 0.751 nan 8.370 nan 0.000 0.526 426 Y N -0.791 119.483 120.300 -0.043 0.000 2.466 426 Y HA 0.062 4.601 4.550 -0.017 0.000 0.272 426 Y C 0.616 176.699 175.900 0.304 0.000 1.169 426 Y CA -0.618 57.534 58.100 0.087 0.000 1.285 426 Y CB 0.091 38.517 38.460 -0.058 0.000 1.078 426 Y HN -0.141 nan 8.280 nan 0.000 0.523 427 F N 3.120 123.274 119.950 0.340 0.000 2.662 427 F HA 0.122 4.639 4.527 -0.017 0.000 0.343 427 F C 0.412 176.376 175.800 0.274 0.000 1.302 427 F CA -0.134 58.082 58.000 0.360 0.000 1.142 427 F CB -0.174 39.092 39.000 0.443 0.000 1.524 427 F HN -0.167 nan 8.300 nan 0.000 0.668 428 K N 6.106 126.455 120.400 -0.085 0.000 3.010 428 K HA 0.198 4.508 4.320 -0.017 0.000 0.211 428 K C -2.016 174.447 176.600 -0.229 0.000 1.146 428 K CA -1.003 55.230 56.287 -0.090 0.000 1.070 428 K CB 0.366 32.893 32.500 0.045 0.000 0.908 428 K HN 0.339 nan 8.250 nan 0.000 0.463 429 P HA -0.028 nan 4.420 nan 0.000 0.242 429 P C 0.310 177.261 177.300 -0.582 0.000 1.197 429 P CA 0.534 63.309 63.100 -0.542 0.000 0.765 429 P CB -0.042 31.210 31.700 -0.746 0.000 0.936 430 F N -0.912 118.925 119.950 -0.189 0.000 2.661 430 F HA 0.293 4.810 4.527 -0.017 0.000 0.306 430 F C 1.379 177.143 175.800 -0.059 0.000 1.094 430 F CA -0.027 57.914 58.000 -0.099 0.000 1.254 430 F CB -0.095 38.870 39.000 -0.059 0.000 1.040 430 F HN -0.137 nan 8.300 nan 0.000 0.562 431 S N -0.239 115.500 115.700 0.066 0.000 3.633 431 S HA -0.196 4.264 4.470 -0.017 0.000 0.637 431 S C -0.098 174.560 174.600 0.096 0.000 2.289 431 S CA 0.752 58.983 58.200 0.051 0.000 2.476 431 S CB -0.955 62.278 63.200 0.055 0.000 0.330 431 S HN 0.527 nan 8.310 nan 0.000 1.787 432 T N -0.455 114.147 114.554 0.080 0.000 2.739 432 T HA 0.656 4.996 4.350 -0.017 0.000 0.303 432 T C 0.331 175.093 174.700 0.103 0.000 1.389 432 T CA 1.298 63.455 62.100 0.095 0.000 1.001 432 T CB 0.558 69.478 68.868 0.086 0.000 1.436 432 T HN 2.704 nan 8.240 nan 0.000 0.500 433 G N 2.134 110.999 108.800 0.107 0.000 2.499 433 G HA2 -0.155 3.795 3.960 -0.017 0.000 0.232 433 G HA3 -0.155 3.795 3.960 -0.017 0.000 0.232 433 G C 0.604 175.597 174.900 0.155 0.000 1.251 433 G CA 0.508 45.681 45.100 0.123 0.000 0.917 433 G HN 0.809 nan 8.290 nan 0.000 0.580 434 K N 0.484 121.004 120.400 0.200 0.000 2.148 434 K HA -0.000 4.310 4.320 -0.017 0.000 0.204 434 K C 2.159 178.947 176.600 0.314 0.000 1.050 434 K CA 1.331 57.768 56.287 0.251 0.000 0.942 434 K CB -0.091 32.593 32.500 0.307 0.000 0.724 434 K HN 0.437 nan 8.250 nan 0.000 0.446 435 R N 1.012 121.678 120.500 0.275 0.000 2.515 435 R HA 0.116 4.446 4.340 -0.017 0.000 0.294 435 R C 0.121 176.524 176.300 0.171 0.000 1.021 435 R CA -0.197 56.041 56.100 0.231 0.000 1.081 435 R CB 0.451 30.757 30.300 0.009 0.000 1.263 435 R HN -0.086 nan 8.270 nan 0.000 0.557 436 V N 1.682 121.692 119.914 0.160 0.000 2.752 436 V HA -0.160 3.950 4.120 -0.017 0.000 0.306 436 V C 0.868 177.025 176.094 0.105 0.000 1.099 436 V CA -0.146 62.230 62.300 0.127 0.000 1.240 436 V CB 0.308 32.195 31.823 0.106 0.000 0.887 436 V HN 0.595 nan 8.190 nan 0.000 0.499 437 C N 6.886 126.259 119.300 0.123 0.000 1.912 437 C HA 0.053 4.503 4.460 -0.017 0.000 0.414 437 C C 1.868 176.887 174.990 0.048 0.000 1.545 437 C CA 0.199 59.283 59.018 0.110 0.000 1.468 437 C CB -1.468 26.427 27.740 0.258 0.000 2.697 437 C HN 1.265 nan 8.230 nan 0.000 0.597 438 A N 4.340 127.185 122.820 0.041 0.000 2.259 438 A HA 0.178 4.487 4.320 -0.017 0.000 0.212 438 A C 1.814 179.394 177.584 -0.006 0.000 1.178 438 A CA 1.452 53.501 52.037 0.020 0.000 0.734 438 A CB -0.324 18.695 19.000 0.033 0.000 0.774 438 A HN 1.458 nan 8.150 nan 0.000 0.481 439 G N -1.262 107.530 108.800 -0.012 0.000 3.695 439 G HA2 0.245 4.195 3.960 -0.017 0.000 0.277 439 G HA3 0.245 4.195 3.960 -0.017 0.000 0.277 439 G C 0.780 175.626 174.900 -0.091 0.000 1.001 439 G CA 0.689 45.775 45.100 -0.023 0.000 0.837 439 G HN 0.542 nan 8.290 nan 0.000 0.492 440 E N 0.813 120.878 120.200 -0.225 0.000 2.055 440 E HA -0.179 4.161 4.350 -0.017 0.000 0.209 440 E C 2.503 178.862 176.600 -0.403 0.000 1.036 440 E CA 2.053 58.073 56.400 -0.633 0.000 0.849 440 E CB -0.598 28.656 29.700 -0.743 0.000 0.767 440 E HN 0.220 nan 8.360 nan 0.000 0.461 441 G N 1.068 109.736 108.800 -0.220 0.000 2.529 441 G HA2 -0.325 3.625 3.960 -0.017 0.000 0.219 441 G HA3 -0.325 3.625 3.960 -0.017 0.000 0.219 441 G C 1.531 176.396 174.900 -0.059 0.000 1.177 441 G CA 1.192 46.221 45.100 -0.118 0.000 0.773 441 G HN 0.339 nan 8.290 nan 0.000 0.573 442 L N 1.481 122.686 121.223 -0.031 0.000 1.989 442 L HA 0.045 4.375 4.340 -0.017 0.000 0.211 442 L C 3.186 180.084 176.870 0.047 0.000 1.071 442 L CA 2.462 57.316 54.840 0.023 0.000 0.749 442 L CB -1.013 41.068 42.059 0.036 0.000 0.890 442 L HN 0.287 nan 8.230 nan 0.000 0.431 443 A N -0.174 122.671 122.820 0.042 0.000 1.884 443 A HA -0.314 3.996 4.320 -0.017 0.000 0.219 443 A C 2.388 180.061 177.584 0.147 0.000 1.197 443 A CA 2.519 54.635 52.037 0.132 0.000 0.637 443 A CB -0.720 18.447 19.000 0.278 0.000 0.827 443 A HN 0.588 nan 8.150 nan 0.000 0.450 444 R N -1.494 119.059 120.500 0.089 0.000 2.115 444 R HA 0.031 4.361 4.340 -0.017 0.000 0.230 444 R C 2.306 178.672 176.300 0.110 0.000 1.111 444 R CA 1.376 57.539 56.100 0.106 0.000 0.976 444 R CB -0.358 29.960 30.300 0.029 0.000 0.870 444 R HN 0.684 nan 8.270 nan 0.000 0.445 445 M N 0.838 120.493 119.600 0.092 0.000 2.254 445 M HA -0.123 4.347 4.480 -0.017 0.000 0.265 445 M C 1.633 178.043 176.300 0.183 0.000 1.066 445 M CA 1.629 57.010 55.300 0.135 0.000 1.123 445 M CB 0.190 32.848 32.600 0.096 0.000 1.388 445 M HN 0.094 nan 8.290 nan 0.000 0.425 446 E N 0.310 120.599 120.200 0.149 0.000 2.047 446 E HA -0.183 4.157 4.350 -0.017 0.000 0.191 446 E C 1.947 178.636 176.600 0.149 0.000 0.987 446 E CA 1.452 57.939 56.400 0.145 0.000 0.799 446 E CB -0.149 29.628 29.700 0.129 0.000 0.752 446 E HN 0.522 nan 8.360 nan 0.000 0.449 447 L N -0.061 121.257 121.223 0.159 0.000 2.042 447 L HA -0.183 4.147 4.340 -0.017 0.000 0.210 447 L C 2.405 179.372 176.870 0.162 0.000 1.076 447 L CA 1.102 56.033 54.840 0.150 0.000 0.749 447 L CB -0.399 41.751 42.059 0.151 0.000 0.893 447 L HN 0.183 nan 8.230 nan 0.000 0.432 448 F N 0.157 120.139 119.950 0.052 0.000 2.234 448 F HA -0.069 4.448 4.527 -0.017 0.000 0.296 448 F C 2.129 177.967 175.800 0.063 0.000 1.089 448 F CA 1.136 59.162 58.000 0.044 0.000 1.343 448 F CB 0.021 39.031 39.000 0.017 0.000 1.040 448 F HN -0.164 nan 8.300 nan 0.000 0.498 449 L N -0.474 120.770 121.223 0.035 0.000 2.044 449 L HA -0.179 4.151 4.340 -0.017 0.000 0.205 449 L C 2.344 179.177 176.870 -0.062 0.000 1.075 449 L CA 0.530 55.338 54.840 -0.054 0.000 0.747 449 L CB -0.779 41.355 42.059 0.126 0.000 0.903 449 L HN 0.196 nan 8.230 nan 0.000 0.435 450 L N -0.482 120.755 121.223 0.023 0.000 2.046 450 L HA -0.189 4.141 4.340 -0.017 0.000 0.208 450 L C 2.340 179.227 176.870 0.029 0.000 1.077 450 L CA 1.549 56.421 54.840 0.053 0.000 0.747 450 L CB -1.028 41.088 42.059 0.095 0.000 0.896 450 L HN 0.195 nan 8.230 nan 0.000 0.432 451 L N -1.566 119.650 121.223 -0.010 0.000 2.156 451 L HA -0.136 4.194 4.340 -0.017 0.000 0.208 451 L C 2.498 179.338 176.870 -0.048 0.000 1.095 451 L CA 1.328 56.168 54.840 -0.000 0.000 0.770 451 L CB -0.647 41.422 42.059 0.016 0.000 0.914 451 L HN 0.230 nan 8.230 nan 0.000 0.439 452 C N -0.646 118.535 119.300 -0.198 0.000 2.432 452 C HA -0.137 4.313 4.460 -0.017 0.000 0.277 452 C C 2.968 177.952 174.990 -0.011 0.000 1.249 452 C CA 0.785 59.678 59.018 -0.208 0.000 1.725 452 C CB -1.315 26.130 27.740 -0.491 0.000 2.028 452 C HN 0.724 nan 8.230 nan 0.000 0.477 453 A N 0.352 123.185 122.820 0.023 0.000 1.835 453 A HA -0.165 4.145 4.320 -0.017 0.000 0.215 453 A C 1.964 179.689 177.584 0.236 0.000 1.199 453 A CA 1.926 54.040 52.037 0.128 0.000 0.615 453 A CB -0.785 18.262 19.000 0.078 0.000 0.838 453 A HN 0.537 nan 8.150 nan 0.000 0.444 454 I N -0.344 120.345 120.570 0.199 0.000 2.145 454 I HA -0.324 3.836 4.170 -0.017 0.000 0.244 454 I C 2.330 178.670 176.117 0.373 0.000 1.075 454 I CA 1.619 63.089 61.300 0.284 0.000 1.332 454 I CB -0.249 37.864 38.000 0.188 0.000 1.033 454 I HN 0.305 nan 8.210 nan 0.000 0.410 455 L N -0.510 120.870 121.223 0.261 0.000 2.313 455 L HA -0.136 4.194 4.340 -0.017 0.000 0.214 455 L C 2.494 179.560 176.870 0.327 0.000 1.119 455 L CA 0.651 55.670 54.840 0.298 0.000 0.809 455 L CB -0.491 41.638 42.059 0.118 0.000 0.933 455 L HN 0.328 nan 8.230 nan 0.000 0.449 456 Q N -0.327 119.613 119.800 0.232 0.000 2.234 456 Q HA -0.209 4.121 4.340 -0.017 0.000 0.206 456 Q C 1.436 177.336 176.000 -0.167 0.000 0.980 456 Q CA 1.364 57.210 55.803 0.071 0.000 0.869 456 Q CB 0.179 28.975 28.738 0.097 0.000 0.912 456 Q HN 0.626 nan 8.270 nan 0.000 0.436 457 H N -2.796 116.271 119.070 -0.005 0.000 3.170 457 H HA 0.212 4.758 4.556 -0.017 0.000 0.264 457 H C -0.662 174.270 175.328 -0.660 0.000 1.113 457 H CA 0.008 55.863 56.048 -0.321 0.000 1.194 457 H CB 0.847 30.412 29.762 -0.329 0.000 1.553 457 H HN 0.032 nan 8.280 nan 0.000 0.538 458 F N 0.723 120.760 119.950 0.145 0.000 2.608 458 F HA 0.242 4.760 4.527 -0.015 0.000 0.309 458 F C -0.294 175.595 175.800 0.148 0.000 1.103 458 F CA -1.001 57.070 58.000 0.118 0.000 0.954 458 F CB 1.741 40.831 39.000 0.150 0.000 1.267 458 F HN -0.206 nan 8.300 nan 0.000 0.444 459 N N 1.836 120.707 118.700 0.285 0.000 2.498 459 N HA 0.602 5.331 4.740 -0.017 0.000 0.287 459 N C -1.234 174.443 175.510 0.278 0.000 1.097 459 N CA -0.477 52.735 53.050 0.269 0.000 0.973 459 N CB 1.042 39.604 38.487 0.125 0.000 1.153 459 N HN 0.395 nan 8.380 nan 0.000 0.472 460 L N 1.605 122.976 121.223 0.247 0.000 2.326 460 L HA 0.405 4.735 4.340 -0.017 0.000 0.278 460 L C 0.517 177.460 176.870 0.122 0.000 1.092 460 L CA -0.207 54.733 54.840 0.168 0.000 0.810 460 L CB 0.675 42.807 42.059 0.122 0.000 1.153 460 L HN 0.328 nan 8.230 nan 0.000 0.439 461 K N 5.065 125.524 120.400 0.098 0.000 2.604 461 K HA 0.421 4.731 4.320 -0.017 0.000 0.247 461 K C -2.649 173.972 176.600 0.034 0.000 0.956 461 K CA -1.671 54.659 56.287 0.071 0.000 0.896 461 K CB 2.261 34.817 32.500 0.093 0.000 1.131 461 K HN 0.232 nan 8.250 nan 0.000 0.440 462 P HA 0.108 nan 4.420 nan 0.000 0.274 462 P C 0.174 177.470 177.300 -0.006 0.000 1.231 462 P CA -0.332 62.755 63.100 -0.022 0.000 0.790 462 P CB 0.952 32.620 31.700 -0.054 0.000 0.951 463 L N 1.229 122.448 121.223 -0.007 0.000 2.791 463 L HA 0.218 4.548 4.340 -0.017 0.000 0.239 463 L C 0.646 177.512 176.870 -0.007 0.000 1.203 463 L CA -0.182 54.660 54.840 0.002 0.000 1.002 463 L CB -0.068 41.996 42.059 0.009 0.000 1.295 463 L HN 0.240 nan 8.230 nan 0.000 0.504 464 V N -6.267 113.634 119.914 -0.021 0.000 3.204 464 V HA 0.404 4.514 4.120 -0.017 0.000 0.298 464 V C -0.634 175.437 176.094 -0.038 0.000 1.328 464 V CA -1.166 61.117 62.300 -0.027 0.000 1.035 464 V CB 2.150 33.953 31.823 -0.034 0.000 1.095 464 V HN -0.101 nan 8.190 nan 0.000 0.442 465 D N 3.784 124.163 120.400 -0.035 0.000 2.531 465 D HA 0.118 4.748 4.640 -0.017 0.000 0.239 465 D C -1.350 174.907 176.300 -0.071 0.000 1.144 465 D CA -0.265 53.710 54.000 -0.042 0.000 0.869 465 D CB 1.974 42.753 40.800 -0.034 0.000 1.160 465 D HN 0.520 nan 8.370 nan 0.000 0.484 466 P HA -0.258 nan 4.420 nan 0.000 0.222 466 P C 1.262 178.473 177.300 -0.149 0.000 1.154 466 P CA 1.490 64.506 63.100 -0.140 0.000 0.874 466 P CB 0.307 31.934 31.700 -0.122 0.000 0.787 467 K N -0.275 120.068 120.400 -0.095 0.000 2.113 467 K HA -0.161 4.149 4.320 -0.017 0.000 0.208 467 K C 1.488 178.045 176.600 -0.071 0.000 1.047 467 K CA 1.755 57.998 56.287 -0.074 0.000 0.928 467 K CB -0.469 32.007 32.500 -0.040 0.000 0.716 467 K HN 0.044 nan 8.250 nan 0.000 0.446 468 D N -0.279 120.080 120.400 -0.068 0.000 2.360 468 D HA 0.065 4.694 4.640 -0.017 0.000 0.210 468 D C 0.104 176.365 176.300 -0.064 0.000 1.047 468 D CA 0.117 54.086 54.000 -0.053 0.000 0.854 468 D CB 0.200 40.976 40.800 -0.040 0.000 0.936 468 D HN 0.216 nan 8.370 nan 0.000 0.514 469 I N 1.798 122.307 120.570 -0.101 0.000 2.598 469 I HA -0.072 4.088 4.170 -0.017 0.000 0.284 469 I C 0.527 176.598 176.117 -0.076 0.000 1.140 469 I CA 0.263 61.495 61.300 -0.115 0.000 1.420 469 I CB 0.507 38.397 38.000 -0.184 0.000 1.387 469 I HN -0.265 nan 8.210 nan 0.000 0.553 470 D N 6.500 126.874 120.400 -0.043 0.000 2.280 470 D HA 0.188 4.818 4.640 -0.017 0.000 0.236 470 D C 0.313 176.637 176.300 0.039 0.000 1.082 470 D CA -0.406 53.598 54.000 0.006 0.000 0.834 470 D CB 1.746 42.551 40.800 0.007 0.000 1.100 470 D HN 0.224 nan 8.370 nan 0.000 0.486 471 L N 2.048 123.346 121.223 0.124 0.000 2.477 471 L HA 0.147 4.477 4.340 -0.017 0.000 0.220 471 L C 0.879 177.935 176.870 0.309 0.000 1.106 471 L CA 0.443 55.447 54.840 0.273 0.000 0.851 471 L CB -0.818 41.475 42.059 0.390 0.000 0.994 471 L HN 0.287 nan 8.230 nan 0.000 0.462 472 S N 2.013 117.819 115.700 0.178 0.000 2.593 472 S HA 0.044 4.504 4.470 -0.017 0.000 0.300 472 S C -2.099 172.568 174.600 0.111 0.000 1.267 472 S CA -0.729 57.541 58.200 0.117 0.000 1.065 472 S CB -0.052 63.179 63.200 0.052 0.000 0.807 472 S HN 0.130 nan 8.310 nan 0.000 0.499 473 P HA 0.099 nan 4.420 nan 0.000 0.269 473 P C 0.665 177.927 177.300 -0.064 0.000 1.215 473 P CA -0.142 63.003 63.100 0.075 0.000 0.780 473 P CB 0.354 32.105 31.700 0.084 0.000 0.898 474 I N -2.308 118.165 120.570 -0.162 0.000 3.968 474 I HA 0.269 4.429 4.170 -0.017 0.000 0.328 474 I C 0.282 175.940 176.117 -0.765 0.000 1.290 474 I CA 0.243 61.321 61.300 -0.369 0.000 1.163 474 I CB -0.229 37.545 38.000 -0.376 0.000 1.024 474 I HN 0.197 nan 8.210 nan 0.000 0.413 475 H N 1.677 120.677 119.070 -0.116 0.000 3.012 475 H HA 0.622 5.167 4.556 -0.018 0.000 0.367 475 H C -1.179 174.069 175.328 -0.132 0.000 1.211 475 H CA -0.797 55.160 56.048 -0.151 0.000 1.139 475 H CB 2.873 32.472 29.762 -0.272 0.000 1.838 475 H HN 0.010 nan 8.280 nan 0.000 0.550 476 I N 1.486 122.057 120.570 0.002 0.000 2.529 476 I HA 0.438 4.598 4.170 -0.017 0.000 0.284 476 I C 0.299 176.379 176.117 -0.062 0.000 1.088 476 I CA -0.215 61.055 61.300 -0.050 0.000 1.062 476 I CB 1.894 39.853 38.000 -0.069 0.000 1.218 476 I HN 0.792 nan 8.210 nan 0.000 0.442 477 G N 3.738 112.498 108.800 -0.066 0.000 3.554 477 G HA2 0.066 4.015 3.960 -0.017 0.000 0.168 477 G HA3 0.066 4.015 3.960 -0.017 0.000 0.168 477 G C 0.365 175.267 174.900 0.003 0.000 1.271 477 G CA -0.095 44.981 45.100 -0.038 0.000 1.339 477 G HN 0.367 nan 8.290 nan 0.000 0.731 478 F N 2.271 122.154 119.950 -0.111 0.000 2.063 478 F HA 0.117 4.635 4.527 -0.016 0.000 0.298 478 F C 1.489 177.191 175.800 -0.163 0.000 1.105 478 F CA 2.490 60.440 58.000 -0.084 0.000 1.215 478 F CB -0.140 38.827 39.000 -0.055 0.000 0.972 478 F HN 0.479 nan 8.300 nan 0.000 0.483 479 G N -2.193 106.534 108.800 -0.123 0.000 2.816 479 G HA2 0.441 4.391 3.960 -0.017 0.000 0.288 479 G HA3 0.441 4.391 3.960 -0.017 0.000 0.288 479 G C -1.918 172.888 174.900 -0.158 0.000 1.334 479 G CA -0.477 44.467 45.100 -0.261 0.000 0.978 479 G HN 0.139 nan 8.290 nan 0.000 0.493 480 C N 1.229 120.513 119.300 -0.027 0.000 2.251 480 C HA 0.524 4.974 4.460 -0.017 0.000 0.323 480 C C -0.171 174.901 174.990 0.137 0.000 1.241 480 C CA -0.756 58.288 59.018 0.044 0.000 1.601 480 C CB -0.861 26.922 27.740 0.071 0.000 2.251 480 C HN 0.378 nan 8.230 nan 0.000 0.488 481 I N 7.314 127.914 120.570 0.050 0.000 2.315 481 I HA 0.338 4.498 4.170 -0.017 0.000 0.291 481 I C -1.781 174.302 176.117 -0.056 0.000 1.006 481 I CA -2.685 58.637 61.300 0.037 0.000 1.265 481 I CB 1.146 39.147 38.000 0.001 0.000 1.387 481 I HN 0.347 nan 8.210 nan 0.000 0.475 482 P HA 0.326 nan 4.420 nan 0.000 0.276 482 P C -2.733 174.429 177.300 -0.229 0.000 1.244 482 P CA -1.765 60.999 63.100 -0.561 0.000 0.801 482 P CB -0.161 30.912 31.700 -1.045 0.000 1.006 483 P HA 0.183 nan 4.420 nan 0.000 0.269 483 P C 0.076 177.391 177.300 0.025 0.000 1.209 483 P CA 0.082 63.151 63.100 -0.051 0.000 0.776 483 P CB 0.320 32.002 31.700 -0.031 0.000 0.876 484 R N 2.080 122.588 120.500 0.013 0.000 2.585 484 R HA 0.236 4.565 4.340 -0.017 0.000 0.275 484 R C -0.107 176.238 176.300 0.076 0.000 1.018 484 R CA 0.750 56.841 56.100 -0.015 0.000 1.072 484 R CB -0.201 30.082 30.300 -0.029 0.000 0.953 484 R HN 0.608 nan 8.270 nan 0.000 0.419 485 Y N -1.438 118.791 120.300 -0.119 0.000 2.656 485 Y HA 0.538 5.079 4.550 -0.016 0.000 0.334 485 Y C -1.346 174.464 175.900 -0.151 0.000 1.179 485 Y CA -1.499 56.528 58.100 -0.121 0.000 1.050 485 Y CB 1.323 39.706 38.460 -0.128 0.000 1.308 485 Y HN 0.278 nan 8.280 nan 0.000 0.456 486 K N 2.330 122.727 120.400 -0.004 0.000 2.295 486 K HA 0.779 5.089 4.320 -0.017 0.000 0.239 486 K C -1.439 175.137 176.600 -0.041 0.000 0.991 486 K CA -0.988 55.210 56.287 -0.148 0.000 0.845 486 K CB 2.165 34.599 32.500 -0.111 0.000 1.197 486 K HN 0.667 nan 8.250 nan 0.000 0.441 487 L N -2.431 118.632 121.223 -0.266 0.000 2.630 487 L HA 0.638 4.968 4.340 -0.017 0.000 0.258 487 L C -1.347 175.410 176.870 -0.188 0.000 1.072 487 L CA -1.057 53.678 54.840 -0.175 0.000 0.885 487 L CB 0.290 42.299 42.059 -0.085 0.000 1.502 487 L HN 0.686 nan 8.230 nan 0.000 0.406 488 C N 0.683 119.999 119.300 0.026 0.000 2.456 488 C HA 0.868 5.318 4.460 -0.017 0.000 0.325 488 C C 0.174 175.306 174.990 0.237 0.000 1.217 488 C CA -0.603 58.536 59.018 0.201 0.000 1.687 488 C CB 1.426 29.261 27.740 0.159 0.000 2.270 488 C HN 0.709 nan 8.230 nan 0.000 0.499 489 V N 2.042 122.160 119.914 0.339 0.000 2.384 489 V HA 0.624 4.734 4.120 -0.017 0.000 0.287 489 V C -0.644 175.657 176.094 0.345 0.000 1.020 489 V CA -0.364 62.092 62.300 0.261 0.000 0.850 489 V CB 1.018 32.847 31.823 0.010 0.000 0.987 489 V HN 0.627 nan 8.190 nan 0.000 0.436 490 I N 6.156 126.946 120.570 0.365 0.000 2.312 490 I HA 0.488 4.648 4.170 -0.017 0.000 0.290 490 I C -2.357 173.903 176.117 0.239 0.000 1.008 490 I CA -2.796 58.670 61.300 0.276 0.000 1.226 490 I CB 1.178 39.279 38.000 0.168 0.000 1.371 490 I HN 0.439 nan 8.210 nan 0.000 0.468 491 P HA 0.194 nan 4.420 nan 0.000 0.265 491 P C 0.511 177.555 177.300 -0.426 0.000 1.193 491 P CA 0.012 62.898 63.100 -0.357 0.000 0.765 491 P CB 0.677 32.182 31.700 -0.325 0.000 0.823 492 R N 1.215 121.415 120.500 -0.500 0.000 2.290 492 R HA 0.057 4.387 4.340 -0.017 0.000 0.197 492 R C 1.387 177.434 176.300 -0.421 0.000 0.913 492 R CA 0.784 56.659 56.100 -0.375 0.000 1.040 492 R CB 0.124 30.246 30.300 -0.296 0.000 0.992 492 R HN 0.562 nan 8.270 nan 0.000 0.500 493 S N -1.347 114.015 115.700 -0.564 0.000 2.748 493 S HA 0.169 4.629 4.470 -0.017 0.000 0.241 493 S C 0.051 174.513 174.600 -0.230 0.000 1.064 493 S CA -0.337 57.673 58.200 -0.317 0.000 0.892 493 S CB 0.263 63.317 63.200 -0.244 0.000 0.810 493 S HN 0.222 nan 8.310 nan 0.000 0.555 494 H N 0.000 119.022 119.070 -0.080 0.000 2.539 494 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 494 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 494 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 494 H HN 0.000 nan 8.280 nan 0.000 0.496