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 3i0h_1_A DATA FIRST_RESID 72 DATA SEQUENCE PQPKVLTPSR KDVLVVTPWL APIVWEGTFN IDILNEQFRL QNTTIGLTVF DATA SEQUENCE AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR VTLGTGRQLS DATA SEQUENCE VLEVGAYKRW QDVSMRRMEM ISDFSERRFL SEVDYLVSVD VDMEFRDHVG DATA SEQUENCE VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DFYYMGAFFG DATA SEQUENCE GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL RHKPTKVLSP DATA SEQUENCE EYLWDQQLLG WPAVLRKLRF TAVP 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.297 177.300 -0.004 0.000 1.155 72 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 72 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 73 Q N 2.182 121.980 119.800 -0.004 0.000 2.297 73 Q HA 0.351 4.657 4.340 -0.057 0.000 0.267 73 Q C -1.774 174.225 176.000 -0.001 0.000 1.006 73 Q CA -1.349 54.454 55.803 -0.001 0.000 0.896 73 Q CB 0.427 29.164 28.738 -0.001 0.000 1.186 73 Q HN 0.181 nan 8.270 nan 0.000 0.392 74 P HA -0.008 nan 4.420 nan 0.000 0.266 74 P C -1.427 175.874 177.300 0.001 0.000 1.195 74 P CA 0.404 63.506 63.100 0.003 0.000 0.768 74 P CB 0.384 32.090 31.700 0.010 0.000 0.838 75 K N 1.668 122.067 120.400 -0.002 0.000 2.334 75 K HA 0.227 4.513 4.320 -0.057 0.000 0.265 75 K C 0.958 177.557 176.600 -0.001 0.000 1.039 75 K CA -0.638 55.647 56.287 -0.003 0.000 0.920 75 K CB 1.231 33.727 32.500 -0.007 0.000 1.160 75 K HN 0.043 nan 8.250 nan 0.000 0.451 76 V N 3.080 122.995 119.914 0.002 0.000 2.490 76 V HA -0.207 3.878 4.120 -0.057 0.000 0.250 76 V C 1.404 177.499 176.094 0.002 0.000 1.061 76 V CA 1.585 63.887 62.300 0.004 0.000 1.064 76 V CB -0.338 31.488 31.823 0.005 0.000 0.670 76 V HN 0.697 nan 8.190 nan 0.000 0.461 77 L N -0.280 120.943 121.223 -0.001 0.000 2.728 77 L HA 0.209 4.515 4.340 -0.057 0.000 0.235 77 L C 0.051 176.918 176.870 -0.006 0.000 1.197 77 L CA 0.147 54.986 54.840 -0.002 0.000 0.992 77 L CB -0.089 41.969 42.059 -0.002 0.000 1.263 77 L HN 0.245 nan 8.230 nan 0.000 0.484 78 T N 0.082 114.631 114.554 -0.007 0.000 2.881 78 T HA 0.373 4.689 4.350 -0.057 0.000 0.291 78 T C -2.447 172.246 174.700 -0.013 0.000 0.990 78 T CA -1.251 60.842 62.100 -0.012 0.000 0.976 78 T CB 1.934 70.793 68.868 -0.015 0.000 0.970 78 T HN -0.175 nan 8.240 nan 0.000 0.438 79 P HA 0.089 nan 4.420 nan 0.000 0.265 79 P C 1.005 178.290 177.300 -0.025 0.000 1.193 79 P CA -0.108 62.980 63.100 -0.019 0.000 0.765 79 P CB 0.583 32.266 31.700 -0.028 0.000 0.823 80 S N 2.988 118.677 115.700 -0.019 0.000 2.402 80 S HA -0.051 4.385 4.470 -0.057 0.000 0.229 80 S C 0.751 175.323 174.600 -0.048 0.000 1.021 80 S CA 0.649 58.836 58.200 -0.022 0.000 0.974 80 S CB -0.082 63.120 63.200 0.003 0.000 0.800 80 S HN 0.339 nan 8.310 nan 0.000 0.484 81 R N 0.578 121.038 120.500 -0.068 0.000 2.621 81 R HA 0.428 4.733 4.340 -0.057 0.000 0.284 81 R C -0.319 175.915 176.300 -0.111 0.000 0.998 81 R CA -0.380 55.647 56.100 -0.120 0.000 0.895 81 R CB 1.566 31.732 30.300 -0.224 0.000 1.195 81 R HN 0.268 nan 8.270 nan 0.000 0.450 82 K N 0.453 120.789 120.400 -0.106 0.000 2.367 82 K HA 0.014 4.300 4.320 -0.057 0.000 0.194 82 K C 0.289 176.831 176.600 -0.097 0.000 1.027 82 K CA 0.532 56.770 56.287 -0.082 0.000 1.075 82 K CB 0.538 33.001 32.500 -0.061 0.000 0.845 82 K HN 0.480 nan 8.250 nan 0.000 0.529 83 D N 0.250 120.561 120.400 -0.149 0.000 2.449 83 D HA -0.014 4.591 4.640 -0.057 0.000 0.210 83 D C 0.641 176.813 176.300 -0.214 0.000 1.094 83 D CA -0.018 53.889 54.000 -0.155 0.000 0.846 83 D CB 0.188 40.895 40.800 -0.156 0.000 1.003 83 D HN 0.016 nan 8.370 nan 0.000 0.504 84 V N -2.183 117.538 119.914 -0.322 0.000 3.130 84 V HA 0.579 4.665 4.120 -0.057 0.000 0.310 84 V C -0.768 175.202 176.094 -0.207 0.000 1.158 84 V CA -1.480 60.583 62.300 -0.395 0.000 1.029 84 V CB 2.141 33.269 31.823 -1.159 0.000 1.057 84 V HN -0.012 nan 8.190 nan 0.000 0.436 85 L N 2.919 124.135 121.223 -0.010 0.000 2.360 85 L HA 0.546 4.852 4.340 -0.057 0.000 0.276 85 L C 0.855 177.840 176.870 0.192 0.000 1.121 85 L CA 0.761 55.664 54.840 0.105 0.000 0.845 85 L CB 1.518 43.700 42.059 0.207 0.000 1.143 85 L HN 0.887 nan 8.230 nan 0.000 0.452 86 V N 3.313 123.307 119.914 0.133 0.000 3.578 86 V HA 0.439 4.525 4.120 -0.057 0.000 0.290 86 V C 0.088 176.261 176.094 0.132 0.000 1.376 86 V CA 0.012 62.438 62.300 0.209 0.000 1.083 86 V CB 0.185 32.099 31.823 0.152 0.000 0.911 86 V HN 0.408 nan 8.190 nan 0.000 0.433 87 V N 0.724 120.682 119.914 0.072 0.000 2.891 87 V HA 0.517 4.602 4.120 -0.057 0.000 0.304 87 V C 0.274 176.329 176.094 -0.066 0.000 1.171 87 V CA 0.120 62.414 62.300 -0.010 0.000 0.943 87 V CB 2.050 33.868 31.823 -0.009 0.000 1.037 87 V HN 0.516 nan 8.190 nan 0.000 0.427 88 T N 1.363 115.772 114.554 -0.242 0.000 2.788 88 T HA 0.339 4.654 4.350 -0.057 0.000 0.287 88 T C -1.866 172.613 174.700 -0.368 0.000 1.007 88 T CA -1.470 60.372 62.100 -0.429 0.000 1.005 88 T CB 1.235 69.338 68.868 -1.275 0.000 1.012 88 T HN 0.468 nan 8.240 nan 0.000 0.530 89 P HA 0.099 nan 4.420 nan 0.000 0.230 89 P C 0.299 177.682 177.300 0.139 0.000 1.158 89 P CA 0.507 63.615 63.100 0.014 0.000 0.769 89 P CB -0.220 31.563 31.700 0.140 0.000 0.807 90 W N -1.447 119.925 121.300 0.120 0.000 3.194 90 W HA 0.505 5.129 4.660 -0.061 0.000 0.408 90 W C -0.288 176.290 176.519 0.099 0.000 1.072 90 W CA -0.608 56.795 57.345 0.097 0.000 1.953 90 W CB -0.968 28.547 29.460 0.093 0.000 1.091 90 W HN -0.323 nan 8.180 nan 0.000 0.699 91 L N 0.481 121.664 121.223 -0.068 0.000 3.865 91 L HA -0.267 4.039 4.340 -0.057 0.000 0.408 91 L C 0.658 177.504 176.870 -0.041 0.000 1.209 91 L CA 0.588 55.409 54.840 -0.032 0.000 0.940 91 L CB -2.203 39.891 42.059 0.058 0.000 1.971 91 L HN 0.414 nan 8.230 nan 0.000 0.899 92 A N -0.356 122.341 122.820 -0.204 0.000 2.301 92 A HA 0.721 5.007 4.320 -0.057 0.000 0.298 92 A C -2.084 175.446 177.584 -0.090 0.000 1.185 92 A CA -1.356 50.640 52.037 -0.068 0.000 0.830 92 A CB 0.428 19.431 19.000 0.004 0.000 1.112 92 A HN 0.011 nan 8.150 nan 0.000 0.508 93 P HA 0.151 nan 4.420 nan 0.000 0.265 93 P C -0.735 176.538 177.300 -0.045 0.000 1.193 93 P CA 0.483 63.577 63.100 -0.010 0.000 0.765 93 P CB 0.332 32.034 31.700 0.004 0.000 0.823 94 I N 2.907 123.471 120.570 -0.010 0.000 2.321 94 I HA 0.171 4.307 4.170 -0.057 0.000 0.291 94 I C -0.053 176.039 176.117 -0.042 0.000 0.998 94 I CA -1.012 60.246 61.300 -0.069 0.000 1.227 94 I CB 1.383 39.395 38.000 0.019 0.000 1.368 94 I HN -0.030 nan 8.210 nan 0.000 0.466 95 V N 6.404 126.174 119.914 -0.240 0.000 2.372 95 V HA 0.147 4.233 4.120 -0.057 0.000 0.261 95 V C -0.591 175.445 176.094 -0.097 0.000 1.055 95 V CA -0.199 62.026 62.300 -0.124 0.000 0.930 95 V CB -0.496 31.129 31.823 -0.330 0.000 1.031 95 V HN 0.576 nan 8.190 nan 0.000 0.479 96 W N 1.928 123.351 121.300 0.204 0.000 2.799 96 W HA 0.590 5.207 4.660 -0.072 0.000 0.349 96 W C 0.247 176.874 176.519 0.179 0.000 1.100 96 W CA -0.989 56.460 57.345 0.172 0.000 1.174 96 W CB 1.020 30.515 29.460 0.059 0.000 1.427 96 W HN 0.397 nan 8.180 nan 0.000 0.547 97 E N 0.552 120.952 120.200 0.334 0.000 2.452 97 E HA 0.332 4.648 4.350 -0.057 0.000 0.261 97 E C 1.113 177.700 176.600 -0.022 0.000 0.987 97 E CA 2.042 58.468 56.400 0.044 0.000 0.926 97 E CB 0.428 30.141 29.700 0.021 0.000 0.934 97 E HN 0.679 nan 8.360 nan 0.000 0.452 98 G N 2.683 111.360 108.800 -0.206 0.000 2.195 98 G HA2 -0.331 3.594 3.960 -0.057 0.000 0.246 98 G HA3 -0.331 3.594 3.960 -0.057 0.000 0.246 98 G C 0.956 175.804 174.900 -0.086 0.000 0.984 98 G CA 0.950 45.966 45.100 -0.139 0.000 0.633 98 G HN 0.820 nan 8.290 nan 0.000 0.525 99 T N -1.550 112.992 114.554 -0.020 0.000 3.037 99 T HA 0.559 4.874 4.350 -0.057 0.000 0.251 99 T C 0.681 175.479 174.700 0.163 0.000 1.079 99 T CA 0.972 63.144 62.100 0.120 0.000 1.067 99 T CB -0.083 68.949 68.868 0.274 0.000 0.948 99 T HN 1.368 nan 8.240 nan 0.000 0.496 100 F N -0.115 119.858 119.950 0.038 0.000 2.588 100 F HA 0.726 5.217 4.527 -0.060 0.000 0.314 100 F C -0.929 174.874 175.800 0.004 0.000 1.069 100 F CA -1.890 56.123 58.000 0.022 0.000 0.931 100 F CB 1.079 40.092 39.000 0.021 0.000 1.260 100 F HN -0.218 nan 8.300 nan 0.000 0.465 101 N N 2.784 121.592 118.700 0.181 0.000 2.485 101 N HA 0.170 4.876 4.740 -0.057 0.000 0.243 101 N C 0.328 175.967 175.510 0.215 0.000 0.987 101 N CA -0.331 52.777 53.050 0.097 0.000 0.940 101 N CB 1.288 39.812 38.487 0.060 0.000 1.122 101 N HN 0.907 nan 8.380 nan 0.000 0.509 102 I N 3.203 123.907 120.570 0.224 0.000 2.493 102 I HA -0.156 3.979 4.170 -0.057 0.000 0.254 102 I C 1.238 177.439 176.117 0.140 0.000 1.160 102 I CA 1.188 62.624 61.300 0.225 0.000 1.445 102 I CB 0.008 38.085 38.000 0.130 0.000 1.086 102 I HN 0.507 nan 8.210 nan 0.000 0.433 103 D N 0.242 120.697 120.400 0.092 0.000 2.144 103 D HA -0.134 4.472 4.640 -0.057 0.000 0.200 103 D C 2.338 178.690 176.300 0.088 0.000 0.978 103 D CA 1.477 55.522 54.000 0.076 0.000 0.833 103 D CB -0.110 40.716 40.800 0.044 0.000 0.961 103 D HN 0.377 nan 8.370 nan 0.000 0.470 104 I N 0.673 121.296 120.570 0.090 0.000 2.202 104 I HA -0.229 3.907 4.170 -0.057 0.000 0.242 104 I C 2.474 178.659 176.117 0.112 0.000 1.091 104 I CA 0.723 62.073 61.300 0.084 0.000 1.368 104 I CB -0.205 37.839 38.000 0.073 0.000 1.058 104 I HN -0.050 nan 8.210 nan 0.000 0.410 105 L N 0.393 121.708 121.223 0.153 0.000 2.046 105 L HA -0.218 4.087 4.340 -0.057 0.000 0.208 105 L C 2.376 179.431 176.870 0.308 0.000 1.077 105 L CA 1.217 56.191 54.840 0.224 0.000 0.747 105 L CB -0.787 41.378 42.059 0.178 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 N N 0.092 118.938 118.700 0.243 0.000 2.069 106 N HA -0.251 4.455 4.740 -0.057 0.000 0.191 106 N C 1.796 177.465 175.510 0.266 0.000 1.031 106 N CA 1.553 54.791 53.050 0.313 0.000 0.852 106 N CB -0.138 38.486 38.487 0.228 0.000 1.018 106 N HN 0.411 nan 8.380 nan 0.000 0.423 107 E N 0.835 121.129 120.200 0.157 0.000 2.077 107 E HA -0.161 4.154 4.350 -0.057 0.000 0.193 107 E C 1.803 178.456 176.600 0.088 0.000 0.989 107 E CA 0.997 57.457 56.400 0.100 0.000 0.800 107 E CB 0.055 29.791 29.700 0.059 0.000 0.746 107 E HN 0.394 nan 8.360 nan 0.000 0.452 108 Q N -0.713 119.125 119.800 0.063 0.000 2.096 108 Q HA -0.171 4.135 4.340 -0.057 0.000 0.204 108 Q C 1.963 177.894 176.000 -0.116 0.000 0.982 108 Q CA 1.705 57.465 55.803 -0.071 0.000 0.850 108 Q CB -0.135 28.493 28.738 -0.182 0.000 0.901 108 Q HN 0.355 nan 8.270 nan 0.000 0.422 109 F N 0.028 120.015 119.950 0.063 0.000 2.293 109 F HA -0.049 4.444 4.527 -0.057 0.000 0.297 109 F C 2.361 178.253 175.800 0.153 0.000 1.089 109 F CA 0.512 58.557 58.000 0.075 0.000 1.377 109 F CB 0.066 39.028 39.000 -0.064 0.000 1.051 109 F HN -0.084 nan 8.300 nan 0.000 0.511 110 R N 0.570 121.272 120.500 0.336 0.000 2.081 110 R HA -0.099 4.207 4.340 -0.057 0.000 0.235 110 R C 2.203 178.564 176.300 0.103 0.000 1.131 110 R CA 1.025 57.231 56.100 0.177 0.000 0.960 110 R CB -1.255 29.082 30.300 0.062 0.000 0.856 110 R HN 0.344 nan 8.270 nan 0.000 0.436 111 L N 1.104 122.370 121.223 0.072 0.000 2.261 111 L HA -0.174 4.132 4.340 -0.057 0.000 0.216 111 L C 1.787 178.678 176.870 0.035 0.000 1.114 111 L CA 1.109 55.969 54.840 0.034 0.000 0.777 111 L CB -0.228 41.836 42.059 0.007 0.000 0.910 111 L HN 0.062 nan 8.230 nan 0.000 0.440 112 Q N -0.723 119.110 119.800 0.055 0.000 2.319 112 Q HA 0.024 4.330 4.340 -0.057 0.000 0.202 112 Q C 0.236 176.297 176.000 0.100 0.000 0.896 112 Q CA -0.066 55.776 55.803 0.065 0.000 0.942 112 Q CB -0.186 28.591 28.738 0.064 0.000 1.083 112 Q HN 0.337 nan 8.270 nan 0.000 0.510 113 N N 1.250 120.015 118.700 0.110 0.000 2.714 113 N HA -0.138 4.568 4.740 -0.057 0.000 0.253 113 N C -1.195 174.404 175.510 0.147 0.000 1.024 113 N CA 0.707 53.822 53.050 0.108 0.000 0.726 113 N CB -1.060 37.468 38.487 0.067 0.000 0.908 113 N HN 0.049 nan 8.380 nan 0.000 0.542 114 T N 1.236 115.925 114.554 0.225 0.000 2.888 114 T HA 0.212 4.528 4.350 -0.057 0.000 0.301 114 T C 0.414 175.231 174.700 0.195 0.000 1.001 114 T CA 0.354 62.612 62.100 0.264 0.000 1.147 114 T CB 0.588 69.688 68.868 0.386 0.000 0.931 114 T HN 0.234 nan 8.240 nan 0.000 0.541 115 T N 4.051 118.710 114.554 0.174 0.000 2.797 115 T HA 0.576 4.892 4.350 -0.057 0.000 0.279 115 T C -0.207 174.583 174.700 0.151 0.000 0.991 115 T CA -0.539 61.638 62.100 0.129 0.000 0.979 115 T CB 0.690 69.628 68.868 0.117 0.000 0.943 115 T HN 0.298 nan 8.240 nan 0.000 0.444 116 I N 2.394 123.018 120.570 0.090 0.000 2.378 116 I HA 0.529 4.665 4.170 -0.057 0.000 0.291 116 I C 0.836 177.013 176.117 0.101 0.000 0.992 116 I CA -0.314 61.051 61.300 0.107 0.000 1.154 116 I CB 1.622 39.612 38.000 -0.017 0.000 1.315 116 I HN 0.730 nan 8.210 nan 0.000 0.448 117 G N 5.725 114.596 108.800 0.119 0.000 2.356 117 G HA2 0.588 4.513 3.960 -0.057 0.000 0.298 117 G HA3 0.588 4.513 3.960 -0.057 0.000 0.298 117 G C -1.314 173.625 174.900 0.066 0.000 1.145 117 G CA -0.348 44.811 45.100 0.099 0.000 0.850 117 G HN 0.455 nan 8.290 nan 0.000 0.487 118 L N 2.567 123.807 121.223 0.028 0.000 2.343 118 L HA 0.633 4.939 4.340 -0.057 0.000 0.278 118 L C 0.481 177.400 176.870 0.081 0.000 0.996 118 L CA -0.527 54.314 54.840 0.002 0.000 0.831 118 L CB 1.802 43.763 42.059 -0.163 0.000 1.232 118 L HN 0.625 nan 8.230 nan 0.000 0.413 119 T N 2.168 116.749 114.554 0.044 0.000 2.859 119 T HA 0.763 5.078 4.350 -0.057 0.000 0.281 119 T C -0.691 174.048 174.700 0.066 0.000 1.005 119 T CA -0.735 61.437 62.100 0.120 0.000 1.025 119 T CB 1.664 70.639 68.868 0.179 0.000 0.977 119 T HN 0.571 nan 8.240 nan 0.000 0.458 120 V N 3.558 123.489 119.914 0.028 0.000 2.851 120 V HA 0.649 4.735 4.120 -0.057 0.000 0.307 120 V C -1.897 174.111 176.094 -0.143 0.000 1.129 120 V CA -1.155 61.094 62.300 -0.086 0.000 0.932 120 V CB 1.730 33.330 31.823 -0.372 0.000 1.024 120 V HN 0.918 nan 8.190 nan 0.000 0.426 121 F N 5.060 124.951 119.950 -0.099 0.000 2.415 121 F HA 0.796 5.289 4.527 -0.057 0.000 0.348 121 F C 0.633 176.370 175.800 -0.105 0.000 1.119 121 F CA -0.197 57.757 58.000 -0.077 0.000 1.069 121 F CB 1.960 40.860 39.000 -0.167 0.000 1.124 121 F HN 0.640 nan 8.300 nan 0.000 0.472 122 A N 5.825 128.690 122.820 0.075 0.000 2.646 122 A HA 0.671 4.956 4.320 -0.057 0.000 0.312 122 A C -0.959 176.713 177.584 0.147 0.000 1.245 122 A CA -0.465 51.636 52.037 0.106 0.000 0.755 122 A CB -0.114 18.921 19.000 0.057 0.000 1.132 122 A HN 0.512 nan 8.150 nan 0.000 0.458 123 I N 1.732 122.416 120.570 0.189 0.000 2.460 123 I HA 0.398 4.534 4.170 -0.057 0.000 0.298 123 I C 0.875 177.135 176.117 0.238 0.000 0.989 123 I CA -0.290 61.116 61.300 0.177 0.000 1.173 123 I CB 1.135 39.213 38.000 0.130 0.000 1.338 123 I HN 0.889 nan 8.210 nan 0.000 0.456 124 K N 3.288 123.784 120.400 0.160 0.000 1.779 124 K HA -0.308 3.978 4.320 -0.057 0.000 0.128 124 K C 1.247 177.910 176.600 0.105 0.000 1.288 124 K CA 1.885 58.249 56.287 0.127 0.000 0.398 124 K CB -0.708 31.875 32.500 0.138 0.000 0.609 124 K HN 0.551 nan 8.250 nan 0.000 0.874 125 K N 0.156 120.593 120.400 0.062 0.000 2.280 125 K HA -0.141 4.145 4.320 -0.057 0.000 0.202 125 K C 1.994 178.538 176.600 -0.093 0.000 1.047 125 K CA 1.814 58.065 56.287 -0.061 0.000 0.942 125 K CB -0.194 32.224 32.500 -0.136 0.000 0.739 125 K HN 0.299 nan 8.250 nan 0.000 0.457 126 Y N 0.007 120.389 120.300 0.136 0.000 2.574 126 Y HA -0.144 4.372 4.550 -0.058 0.000 0.294 126 Y C 2.111 178.129 175.900 0.197 0.000 1.142 126 Y CA 0.227 58.504 58.100 0.295 0.000 1.314 126 Y CB -0.188 38.419 38.460 0.245 0.000 0.991 126 Y HN -0.174 nan 8.280 nan 0.000 0.555 127 V N 0.011 120.036 119.914 0.186 0.000 2.439 127 V HA -0.400 3.686 4.120 -0.057 0.000 0.253 127 V C 2.327 178.423 176.094 0.003 0.000 1.074 127 V CA 1.915 64.264 62.300 0.081 0.000 1.076 127 V CB -0.832 31.018 31.823 0.045 0.000 0.664 127 V HN 0.512 nan 8.190 nan 0.000 0.461 128 A N -1.399 121.342 122.820 -0.131 0.000 2.067 128 A HA -0.101 4.184 4.320 -0.057 0.000 0.219 128 A C 1.822 179.218 177.584 -0.313 0.000 1.158 128 A CA 1.359 53.230 52.037 -0.278 0.000 0.661 128 A CB -0.625 18.114 19.000 -0.435 0.000 0.801 128 A HN 0.593 nan 8.150 nan 0.000 0.452 129 F N -0.606 119.363 119.950 0.033 0.000 2.710 129 F HA 0.129 4.623 4.527 -0.055 0.000 0.298 129 F C 1.774 177.631 175.800 0.095 0.000 1.137 129 F CA 0.172 58.212 58.000 0.067 0.000 1.444 129 F CB -0.214 38.845 39.000 0.097 0.000 1.111 129 F HN 0.106 nan 8.300 nan 0.000 0.580 130 L N 0.279 121.618 121.223 0.194 0.000 2.046 130 L HA -0.238 4.067 4.340 -0.057 0.000 0.208 130 L C 2.608 179.579 176.870 0.167 0.000 1.077 130 L CA 1.468 56.399 54.840 0.152 0.000 0.747 130 L CB -0.456 41.636 42.059 0.055 0.000 0.896 130 L HN 0.101 nan 8.230 nan 0.000 0.432 131 K N 0.154 120.615 120.400 0.102 0.000 2.026 131 K HA -0.242 4.044 4.320 -0.057 0.000 0.208 131 K C 2.133 178.798 176.600 0.108 0.000 1.048 131 K CA 1.514 57.844 56.287 0.071 0.000 0.929 131 K CB -0.121 32.398 32.500 0.032 0.000 0.713 131 K HN 0.071 nan 8.250 nan 0.000 0.439 132 L N 0.674 121.986 121.223 0.149 0.000 2.093 132 L HA -0.054 4.252 4.340 -0.057 0.000 0.208 132 L C 1.987 178.984 176.870 0.211 0.000 1.085 132 L CA 1.411 56.347 54.840 0.160 0.000 0.755 132 L CB -0.657 41.502 42.059 0.165 0.000 0.904 132 L HN 0.245 nan 8.230 nan 0.000 0.435 133 F N -0.139 119.894 119.950 0.139 0.000 2.043 133 F HA -0.295 4.197 4.527 -0.059 0.000 0.297 133 F C 2.065 177.955 175.800 0.149 0.000 1.121 133 F CA 2.232 60.340 58.000 0.181 0.000 1.199 133 F CB -0.344 38.742 39.000 0.144 0.000 0.968 133 F HN 0.044 nan 8.300 nan 0.000 0.478 134 L N -0.119 121.218 121.223 0.190 0.000 2.056 134 L HA -0.184 4.122 4.340 -0.057 0.000 0.207 134 L C 2.413 179.215 176.870 -0.113 0.000 1.078 134 L CA 1.641 56.421 54.840 -0.100 0.000 0.749 134 L CB -0.866 41.102 42.059 -0.152 0.000 0.901 134 L HN 0.191 nan 8.230 nan 0.000 0.433 135 E N -0.184 120.002 120.200 -0.023 0.000 2.077 135 E HA -0.219 4.096 4.350 -0.057 0.000 0.193 135 E C 2.188 178.787 176.600 -0.001 0.000 0.989 135 E CA 2.003 58.395 56.400 -0.013 0.000 0.800 135 E CB -0.083 29.630 29.700 0.021 0.000 0.746 135 E HN 0.601 nan 8.360 nan 0.000 0.452 136 T N -1.280 113.309 114.554 0.059 0.000 2.942 136 T HA 0.069 4.384 4.350 -0.057 0.000 0.265 136 T C 2.058 176.790 174.700 0.054 0.000 1.062 136 T CA 0.774 62.969 62.100 0.158 0.000 1.139 136 T CB -0.082 68.973 68.868 0.312 0.000 0.883 136 T HN 0.137 nan 8.240 nan 0.000 0.468 137 A N 2.047 124.773 122.820 -0.157 0.000 1.908 137 A HA -0.110 4.176 4.320 -0.057 0.000 0.218 137 A C 2.436 179.878 177.584 -0.235 0.000 1.181 137 A CA 1.481 53.173 52.037 -0.575 0.000 0.627 137 A CB -0.618 18.071 19.000 -0.519 0.000 0.818 137 A HN 0.437 nan 8.150 nan 0.000 0.445 138 E N 0.155 120.297 120.200 -0.097 0.000 2.160 138 E HA -0.175 4.141 4.350 -0.057 0.000 0.195 138 E C 1.865 178.390 176.600 -0.125 0.000 0.991 138 E CA 1.349 57.721 56.400 -0.048 0.000 0.810 138 E CB -0.219 29.460 29.700 -0.035 0.000 0.742 138 E HN 0.694 nan 8.360 nan 0.000 0.466 139 K N -0.778 119.499 120.400 -0.205 0.000 2.243 139 K HA -0.014 4.272 4.320 -0.057 0.000 0.201 139 K C 1.585 177.867 176.600 -0.530 0.000 1.051 139 K CA 0.733 56.785 56.287 -0.392 0.000 0.970 139 K CB 0.235 32.397 32.500 -0.563 0.000 0.755 139 K HN 0.181 nan 8.250 nan 0.000 0.465 140 H N -2.275 116.720 119.070 -0.125 0.000 3.457 140 H HA 0.107 4.630 4.556 -0.056 0.000 0.255 140 H C -0.648 174.511 175.328 -0.282 0.000 1.082 140 H CA -0.267 55.701 56.048 -0.133 0.000 1.189 140 H CB 0.485 30.243 29.762 -0.008 0.000 1.511 140 H HN -0.021 nan 8.280 nan 0.000 0.527 141 F N 3.307 122.952 119.950 -0.508 0.000 2.361 141 F HA 0.281 4.773 4.527 -0.059 0.000 0.364 141 F C 0.640 176.217 175.800 -0.372 0.000 1.120 141 F CA -0.629 57.009 58.000 -0.603 0.000 1.102 141 F CB 0.468 38.860 39.000 -1.013 0.000 1.183 141 F HN -0.070 nan 8.300 nan 0.000 0.476 142 M N 4.674 123.779 119.600 -0.826 0.000 2.503 142 M HA -0.185 4.261 4.480 -0.057 0.000 0.199 142 M C -0.453 175.716 176.300 -0.219 0.000 0.466 142 M CA 0.348 55.262 55.300 -0.643 0.000 0.510 142 M CB -2.881 29.170 32.600 -0.915 0.000 1.858 142 M HN 0.190 nan 8.290 nan 0.000 0.799 143 V N 0.467 120.285 119.914 -0.161 0.000 2.617 143 V HA 0.329 4.415 4.120 -0.057 0.000 0.304 143 V C 1.748 177.809 176.094 -0.055 0.000 1.040 143 V CA 1.601 63.852 62.300 -0.083 0.000 1.149 143 V CB 0.647 32.430 31.823 -0.067 0.000 0.914 143 V HN 0.939 nan 8.190 nan 0.000 0.487 144 G N 3.176 111.906 108.800 -0.118 0.000 2.213 144 G HA2 -0.179 3.747 3.960 -0.057 0.000 0.236 144 G HA3 -0.179 3.747 3.960 -0.057 0.000 0.236 144 G C 0.149 174.795 174.900 -0.424 0.000 0.991 144 G CA 0.055 45.011 45.100 -0.241 0.000 0.629 144 G HN 0.738 nan 8.290 nan 0.000 0.517 145 H N 0.357 119.363 119.070 -0.106 0.000 2.595 145 H HA 0.498 5.020 4.556 -0.057 0.000 0.346 145 H C 0.438 175.704 175.328 -0.103 0.000 1.181 145 H CA -0.649 55.338 56.048 -0.102 0.000 1.242 145 H CB 0.878 30.544 29.762 -0.160 0.000 1.652 145 H HN 0.148 nan 8.280 nan 0.000 0.548 146 R N 1.084 121.613 120.500 0.048 0.000 2.389 146 R HA 0.349 4.655 4.340 -0.057 0.000 0.295 146 R C -0.746 175.536 176.300 -0.029 0.000 1.075 146 R CA -0.378 55.720 56.100 -0.003 0.000 1.005 146 R CB 0.770 31.084 30.300 0.023 0.000 0.987 146 R HN 0.186 nan 8.270 nan 0.000 0.452 147 V N 2.658 122.513 119.914 -0.098 0.000 2.789 147 V HA 0.233 4.318 4.120 -0.057 0.000 0.311 147 V C -0.888 175.063 176.094 -0.239 0.000 1.073 147 V CA -0.807 61.388 62.300 -0.175 0.000 0.921 147 V CB 2.069 33.718 31.823 -0.288 0.000 1.009 147 V HN 0.791 nan 8.190 nan 0.000 0.426 148 H N 3.148 122.011 119.070 -0.345 0.000 2.800 148 H HA 0.546 5.068 4.556 -0.057 0.000 0.322 148 H C -1.417 173.532 175.328 -0.632 0.000 0.979 148 H CA -0.514 55.258 56.048 -0.459 0.000 1.277 148 H CB 0.908 30.423 29.762 -0.413 0.000 1.484 148 H HN 0.624 nan 8.280 nan 0.000 0.512 149 Y N 3.747 123.953 120.300 -0.157 0.000 2.319 149 Y HA 0.135 4.650 4.550 -0.058 0.000 0.328 149 Y C -0.580 175.111 175.900 -0.348 0.000 1.133 149 Y CA -0.216 57.782 58.100 -0.169 0.000 1.265 149 Y CB 0.635 39.055 38.460 -0.067 0.000 1.218 149 Y HN 0.570 nan 8.280 nan 0.000 0.508 150 Y N 1.662 121.996 120.300 0.057 0.000 2.447 150 Y HA 0.442 4.957 4.550 -0.058 0.000 0.325 150 Y C -0.708 175.042 175.900 -0.249 0.000 0.976 150 Y CA -1.105 56.895 58.100 -0.167 0.000 1.280 150 Y CB 1.074 39.371 38.460 -0.272 0.000 1.104 150 Y HN 0.243 nan 8.280 nan 0.000 0.486 151 V N 5.107 124.928 119.914 -0.156 0.000 2.348 151 V HA 0.210 4.296 4.120 -0.057 0.000 0.270 151 V C -0.390 175.496 176.094 -0.346 0.000 1.037 151 V CA -0.669 61.518 62.300 -0.189 0.000 0.872 151 V CB -0.299 31.452 31.823 -0.120 0.000 1.002 151 V HN 0.468 nan 8.190 nan 0.000 0.464 152 F N 3.327 123.002 119.950 -0.458 0.000 2.411 152 F HA 0.591 5.084 4.527 -0.057 0.000 0.355 152 F C 0.666 176.291 175.800 -0.292 0.000 1.117 152 F CA 0.116 57.805 58.000 -0.517 0.000 1.139 152 F CB 1.588 39.925 39.000 -1.104 0.000 1.120 152 F HN 0.444 nan 8.300 nan 0.000 0.493 153 T N 1.560 116.112 114.554 -0.004 0.000 2.894 153 T HA 0.191 4.506 4.350 -0.057 0.000 0.309 153 T C 0.142 174.878 174.700 0.060 0.000 1.208 153 T CA -0.761 61.359 62.100 0.035 0.000 1.016 153 T CB 1.107 69.979 68.868 0.007 0.000 1.192 153 T HN 0.643 nan 8.240 nan 0.000 0.491 154 D N 2.160 122.608 120.400 0.081 0.000 2.340 154 D HA 0.032 4.637 4.640 -0.057 0.000 0.220 154 D C 0.273 176.610 176.300 0.062 0.000 1.039 154 D CA 0.339 54.390 54.000 0.085 0.000 0.866 154 D CB 0.298 41.159 40.800 0.102 0.000 0.913 154 D HN 0.582 nan 8.370 nan 0.000 0.523 155 Q N 0.272 120.100 119.800 0.046 0.000 3.122 155 Q HA 0.267 4.573 4.340 -0.057 0.000 0.282 155 Q C -2.159 173.850 176.000 0.015 0.000 0.947 155 Q CA -1.616 54.206 55.803 0.031 0.000 0.812 155 Q CB 2.055 30.811 28.738 0.030 0.000 1.333 155 Q HN -0.060 nan 8.270 nan 0.000 0.430 156 P HA -0.271 nan 4.420 nan 0.000 0.217 156 P C 1.026 178.323 177.300 -0.005 0.000 1.151 156 P CA 1.575 64.672 63.100 -0.004 0.000 0.849 156 P CB 0.328 32.027 31.700 -0.001 0.000 0.787 157 A N -0.487 122.334 122.820 0.001 0.000 2.067 157 A HA 0.043 4.329 4.320 -0.057 0.000 0.219 157 A C 2.137 179.718 177.584 -0.005 0.000 1.158 157 A CA 1.545 53.581 52.037 -0.002 0.000 0.661 157 A CB -1.234 17.767 19.000 0.002 0.000 0.801 157 A HN 0.212 nan 8.150 nan 0.000 0.452 158 A N -0.536 122.282 122.820 -0.003 0.000 2.238 158 A HA 0.399 4.685 4.320 -0.057 0.000 0.208 158 A C 0.709 178.288 177.584 -0.010 0.000 1.177 158 A CA 0.083 52.116 52.037 -0.006 0.000 0.804 158 A CB -0.390 18.609 19.000 -0.001 0.000 0.823 158 A HN 0.216 nan 8.150 nan 0.000 0.482 159 V N 3.623 123.529 119.914 -0.013 0.000 2.479 159 V HA 0.137 4.223 4.120 -0.057 0.000 0.281 159 V C -1.751 174.331 176.094 -0.022 0.000 1.031 159 V CA -1.281 61.007 62.300 -0.020 0.000 1.038 159 V CB 0.324 32.129 31.823 -0.030 0.000 0.981 159 V HN 0.412 nan 8.190 nan 0.000 0.478 160 P HA 0.203 nan 4.420 nan 0.000 0.271 160 P C -0.559 176.723 177.300 -0.030 0.000 1.218 160 P CA -0.668 62.419 63.100 -0.021 0.000 0.780 160 P CB 0.764 32.456 31.700 -0.015 0.000 0.901 161 R N 1.507 121.991 120.500 -0.027 0.000 2.429 161 R HA 0.296 4.602 4.340 -0.057 0.000 0.302 161 R C -0.387 175.892 176.300 -0.034 0.000 1.268 161 R CA -0.144 55.938 56.100 -0.030 0.000 1.090 161 R CB -0.645 29.642 30.300 -0.023 0.000 1.102 161 R HN 0.257 nan 8.270 nan 0.000 0.522 162 V N 2.853 122.738 119.914 -0.049 0.000 2.481 162 V HA 0.232 4.318 4.120 -0.057 0.000 0.286 162 V C 0.387 176.453 176.094 -0.046 0.000 1.042 162 V CA -0.585 61.684 62.300 -0.051 0.000 0.928 162 V CB 1.961 33.738 31.823 -0.077 0.000 0.986 162 V HN 0.666 nan 8.190 nan 0.000 0.462 163 T N 6.862 121.396 114.554 -0.033 0.000 2.884 163 T HA 0.473 4.789 4.350 -0.057 0.000 0.298 163 T C -0.165 174.523 174.700 -0.020 0.000 0.998 163 T CA -0.027 62.058 62.100 -0.025 0.000 1.124 163 T CB 0.194 69.049 68.868 -0.020 0.000 0.931 163 T HN 0.339 nan 8.240 nan 0.000 0.531 164 L N 2.075 123.292 121.223 -0.009 0.000 2.334 164 L HA 0.621 4.927 4.340 -0.057 0.000 0.273 164 L C 1.222 178.093 176.870 0.001 0.000 1.013 164 L CA -1.271 53.578 54.840 0.015 0.000 0.816 164 L CB 1.285 43.373 42.059 0.048 0.000 1.278 164 L HN 0.733 nan 8.230 nan 0.000 0.431 165 G N 0.164 108.966 108.800 0.002 0.000 2.664 165 G HA2 0.146 4.072 3.960 -0.057 0.000 0.242 165 G HA3 0.146 4.072 3.960 -0.057 0.000 0.242 165 G C 0.046 174.931 174.900 -0.024 0.000 1.225 165 G CA -0.200 44.889 45.100 -0.018 0.000 0.849 165 G HN 0.534 nan 8.290 nan 0.000 0.581 166 T N -0.768 113.767 114.554 -0.032 0.000 2.946 166 T HA 0.385 4.701 4.350 -0.057 0.000 0.311 166 T C 1.627 176.300 174.700 -0.046 0.000 1.063 166 T CA 1.825 63.903 62.100 -0.037 0.000 1.139 166 T CB -0.040 68.808 68.868 -0.035 0.000 0.994 166 T HN 2.046 nan 8.240 nan 0.000 0.547 167 G N 3.959 112.729 108.800 -0.049 0.000 2.159 167 G HA2 -0.213 3.713 3.960 -0.057 0.000 0.256 167 G HA3 -0.213 3.713 3.960 -0.057 0.000 0.256 167 G C 0.065 174.919 174.900 -0.077 0.000 0.977 167 G CA 0.241 45.308 45.100 -0.055 0.000 0.652 167 G HN 0.847 nan 8.290 nan 0.000 0.531 168 R N 0.176 120.628 120.500 -0.080 0.000 2.534 168 R HA 0.626 4.931 4.340 -0.057 0.000 0.301 168 R C 0.029 176.265 176.300 -0.107 0.000 0.961 168 R CA -0.601 55.440 56.100 -0.099 0.000 0.871 168 R CB 1.502 31.786 30.300 -0.028 0.000 1.170 168 R HN 0.593 nan 8.270 nan 0.000 0.446 169 Q N 2.350 122.024 119.800 -0.210 0.000 2.501 169 Q HA 0.644 4.950 4.340 -0.057 0.000 0.288 169 Q C -1.612 174.273 176.000 -0.191 0.000 1.051 169 Q CA -1.094 54.559 55.803 -0.250 0.000 0.788 169 Q CB 2.367 30.855 28.738 -0.418 0.000 1.469 169 Q HN 0.503 nan 8.270 nan 0.000 0.416 170 L N 0.769 121.943 121.223 -0.082 0.000 2.386 170 L HA 0.722 5.027 4.340 -0.057 0.000 0.271 170 L C -1.461 175.419 176.870 0.017 0.000 0.993 170 L CA -0.325 54.539 54.840 0.040 0.000 0.819 170 L CB 2.546 44.635 42.059 0.051 0.000 1.294 170 L HN 0.846 nan 8.230 nan 0.000 0.414 171 S N 2.782 118.516 115.700 0.056 0.000 2.513 171 S HA 0.607 5.043 4.470 -0.057 0.000 0.299 171 S C -0.822 173.759 174.600 -0.031 0.000 1.087 171 S CA -0.576 57.663 58.200 0.065 0.000 1.012 171 S CB 2.047 65.359 63.200 0.187 0.000 1.044 171 S HN 0.378 nan 8.310 nan 0.000 0.485 172 V N 4.012 123.893 119.914 -0.055 0.000 2.432 172 V HA 0.400 4.486 4.120 -0.057 0.000 0.275 172 V C -0.479 175.504 176.094 -0.186 0.000 1.043 172 V CA -0.447 61.782 62.300 -0.118 0.000 0.925 172 V CB 0.632 32.412 31.823 -0.072 0.000 0.985 172 V HN 0.678 nan 8.190 nan 0.000 0.466 173 L N 4.420 125.427 121.223 -0.361 0.000 2.319 173 L HA 0.531 4.837 4.340 -0.057 0.000 0.281 173 L C 0.213 176.939 176.870 -0.241 0.000 1.005 173 L CA -0.331 54.235 54.840 -0.456 0.000 0.828 173 L CB 1.674 43.044 42.059 -1.149 0.000 1.227 173 L HN 0.619 nan 8.230 nan 0.000 0.415 174 E N 2.348 122.508 120.200 -0.067 0.000 2.290 174 E HA 0.277 4.593 4.350 -0.057 0.000 0.277 174 E C -1.048 175.623 176.600 0.118 0.000 1.035 174 E CA -0.441 55.977 56.400 0.030 0.000 0.873 174 E CB 1.409 31.139 29.700 0.049 0.000 1.029 174 E HN 0.298 nan 8.360 nan 0.000 0.419 175 V N 4.381 124.383 119.914 0.146 0.000 2.439 175 V HA 0.342 4.428 4.120 -0.057 0.000 0.282 175 V C 0.997 177.228 176.094 0.229 0.000 1.039 175 V CA -0.156 62.280 62.300 0.226 0.000 0.913 175 V CB 1.466 33.407 31.823 0.195 0.000 0.983 175 V HN 0.865 nan 8.190 nan 0.000 0.460 176 G N 2.785 111.766 108.800 0.302 0.000 2.489 176 G HA2 0.421 4.346 3.960 -0.057 0.000 0.271 176 G HA3 0.421 4.346 3.960 -0.057 0.000 0.271 176 G C 1.176 176.266 174.900 0.316 0.000 1.427 176 G CA 0.288 45.535 45.100 0.246 0.000 1.057 176 G HN 0.920 nan 8.290 nan 0.000 0.532 177 A N -1.542 121.383 122.820 0.175 0.000 1.834 177 A HA 0.079 4.365 4.320 -0.057 0.000 0.216 177 A C 0.806 178.554 177.584 0.273 0.000 1.203 177 A CA 1.587 53.714 52.037 0.150 0.000 0.621 177 A CB -1.258 17.765 19.000 0.038 0.000 0.841 177 A HN 1.122 nan 8.150 nan 0.000 0.446 178 Y N -0.866 119.462 120.300 0.045 0.000 2.951 178 Y HA -0.196 4.320 4.550 -0.057 0.000 0.173 178 Y C 0.695 176.627 175.900 0.054 0.000 1.593 178 Y CA 0.870 58.995 58.100 0.041 0.000 0.902 178 Y CB -1.369 37.113 38.460 0.038 0.000 1.452 178 Y HN 0.571 nan 8.280 nan 0.000 0.358 179 K N 1.189 121.667 120.400 0.130 0.000 3.244 179 K HA -0.228 4.057 4.320 -0.057 0.000 0.269 179 K C 0.220 176.858 176.600 0.064 0.000 1.150 179 K CA 1.193 57.506 56.287 0.043 0.000 0.799 179 K CB -0.534 31.921 32.500 -0.075 0.000 1.286 179 K HN 1.106 nan 8.250 nan 0.000 0.488 180 R N -1.660 118.909 120.500 0.116 0.000 1.403 180 R HA -0.182 4.124 4.340 -0.057 0.000 0.455 180 R C 0.629 177.037 176.300 0.180 0.000 1.336 180 R CA 1.073 57.266 56.100 0.154 0.000 1.354 180 R CB -1.518 28.851 30.300 0.115 0.000 3.536 180 R HN 0.475 nan 8.270 nan 0.000 0.519 181 W N 1.953 123.284 121.300 0.052 0.000 2.658 181 W HA 0.069 4.694 4.660 -0.059 0.000 0.263 181 W C 0.787 177.324 176.519 0.030 0.000 1.274 181 W CA 1.294 58.660 57.345 0.035 0.000 1.343 181 W CB -0.518 28.950 29.460 0.014 0.000 1.106 181 W HN 0.760 nan 8.180 nan 0.000 0.615 182 Q N 0.723 120.006 119.800 -0.861 0.000 2.331 182 Q HA -0.107 4.199 4.340 -0.057 0.000 0.203 182 Q C 1.588 177.402 176.000 -0.310 0.000 0.944 182 Q CA 1.180 56.476 55.803 -0.845 0.000 0.892 182 Q CB 0.025 28.276 28.738 -0.812 0.000 0.983 182 Q HN 0.183 nan 8.270 nan 0.000 0.482 183 D N -0.052 120.276 120.400 -0.120 0.000 2.149 183 D HA -0.104 4.501 4.640 -0.057 0.000 0.201 183 D C 1.950 178.366 176.300 0.192 0.000 0.972 183 D CA 0.800 54.864 54.000 0.106 0.000 0.835 183 D CB 0.147 41.042 40.800 0.159 0.000 0.966 183 D HN 0.043 nan 8.370 nan 0.000 0.476 184 V N 0.794 120.769 119.914 0.101 0.000 2.307 184 V HA -0.209 3.877 4.120 -0.057 0.000 0.245 184 V C 2.618 178.630 176.094 -0.138 0.000 1.045 184 V CA 1.726 63.996 62.300 -0.049 0.000 1.024 184 V CB -0.640 31.206 31.823 0.040 0.000 0.651 184 V HN 0.176 nan 8.190 nan 0.000 0.449 185 S N -0.545 115.084 115.700 -0.118 0.000 2.387 185 S HA -0.243 4.193 4.470 -0.057 0.000 0.230 185 S C 1.836 176.362 174.600 -0.122 0.000 1.035 185 S CA 2.068 60.187 58.200 -0.134 0.000 1.014 185 S CB -0.314 62.783 63.200 -0.171 0.000 0.836 185 S HN 0.553 nan 8.310 nan 0.000 0.466 186 M N 0.201 119.735 119.600 -0.109 0.000 2.556 186 M HA 0.157 4.602 4.480 -0.057 0.000 0.245 186 M C 2.064 178.264 176.300 -0.167 0.000 1.128 186 M CA 0.146 55.398 55.300 -0.080 0.000 1.069 186 M CB -0.064 32.560 32.600 0.040 0.000 1.469 186 M HN 0.284 nan 8.290 nan 0.000 0.494 187 R N 1.237 121.586 120.500 -0.252 0.000 2.083 187 R HA -0.194 4.112 4.340 -0.057 0.000 0.237 187 R C 2.226 178.231 176.300 -0.491 0.000 1.137 187 R CA 1.908 57.774 56.100 -0.390 0.000 0.951 187 R CB -0.151 29.733 30.300 -0.693 0.000 0.851 187 R HN 0.271 nan 8.270 nan 0.000 0.434 188 R N -0.066 120.019 120.500 -0.692 0.000 2.080 188 R HA -0.157 4.148 4.340 -0.057 0.000 0.236 188 R C 2.249 178.329 176.300 -0.367 0.000 1.137 188 R CA 2.185 57.741 56.100 -0.907 0.000 0.943 188 R CB -0.188 29.627 30.300 -0.809 0.000 0.846 188 R HN 0.217 nan 8.270 nan 0.000 0.431 189 M N 0.742 120.201 119.600 -0.236 0.000 2.117 189 M HA -0.153 4.292 4.480 -0.057 0.000 0.262 189 M C 2.214 178.399 176.300 -0.192 0.000 1.065 189 M CA 1.661 56.880 55.300 -0.134 0.000 1.114 189 M CB -1.120 31.419 32.600 -0.102 0.000 1.361 189 M HN 0.384 nan 8.290 nan 0.000 0.408 190 E N 0.362 120.343 120.200 -0.366 0.000 2.047 190 E HA -0.165 4.151 4.350 -0.057 0.000 0.191 190 E C 2.034 178.510 176.600 -0.207 0.000 0.987 190 E CA 1.144 57.202 56.400 -0.571 0.000 0.799 190 E CB 0.029 29.256 29.700 -0.787 0.000 0.752 190 E HN 0.464 nan 8.360 nan 0.000 0.449 191 M N 0.279 119.826 119.600 -0.089 0.000 2.175 191 M HA -0.089 4.356 4.480 -0.057 0.000 0.264 191 M C 2.364 178.771 176.300 0.179 0.000 1.063 191 M CA 1.039 56.409 55.300 0.117 0.000 1.119 191 M CB -0.159 32.504 32.600 0.105 0.000 1.377 191 M HN 0.182 nan 8.290 nan 0.000 0.415 192 I N -0.589 120.027 120.570 0.077 0.000 2.315 192 I HA -0.258 3.878 4.170 -0.057 0.000 0.248 192 I C 2.758 178.981 176.117 0.176 0.000 1.117 192 I CA 1.059 62.495 61.300 0.226 0.000 1.404 192 I CB -0.395 37.733 38.000 0.213 0.000 1.071 192 I HN 0.312 nan 8.210 nan 0.000 0.419 193 S N 0.903 116.638 115.700 0.057 0.000 2.353 193 S HA -0.287 4.148 4.470 -0.057 0.000 0.222 193 S C 1.930 176.511 174.600 -0.032 0.000 1.035 193 S CA 2.217 60.423 58.200 0.011 0.000 1.025 193 S CB -0.346 62.840 63.200 -0.023 0.000 0.902 193 S HN 0.503 nan 8.310 nan 0.000 0.440 194 D N -0.003 120.362 120.400 -0.059 0.000 2.106 194 D HA -0.140 4.466 4.640 -0.057 0.000 0.191 194 D C 1.659 177.764 176.300 -0.326 0.000 0.997 194 D CA 1.665 55.558 54.000 -0.179 0.000 0.834 194 D CB -0.630 40.060 40.800 -0.182 0.000 0.956 194 D HN 0.520 nan 8.370 nan 0.000 0.448 195 F N 0.630 120.406 119.950 -0.290 0.000 2.325 195 F HA -0.043 4.450 4.527 -0.057 0.000 0.299 195 F C 2.779 177.990 175.800 -0.982 0.000 1.090 195 F CA 1.131 58.700 58.000 -0.720 0.000 1.392 195 F CB -0.401 38.025 39.000 -0.957 0.000 1.053 195 F HN 0.030 nan 8.300 nan 0.000 0.521 196 S N -0.323 115.189 115.700 -0.312 0.000 2.419 196 S HA -0.182 4.253 4.470 -0.057 0.000 0.233 196 S C 1.618 176.189 174.600 -0.048 0.000 1.016 196 S CA 1.383 59.598 58.200 0.025 0.000 0.974 196 S CB -0.460 62.878 63.200 0.230 0.000 0.786 196 S HN 0.531 nan 8.310 nan 0.000 0.492 197 E N 0.591 120.714 120.200 -0.128 0.000 2.340 197 E HA 0.107 4.422 4.350 -0.057 0.000 0.194 197 E C 2.125 178.646 176.600 -0.131 0.000 0.996 197 E CA 0.130 56.468 56.400 -0.103 0.000 0.869 197 E CB 0.210 29.851 29.700 -0.098 0.000 0.835 197 E HN 0.574 nan 8.360 nan 0.000 0.493 198 R N 0.489 120.860 120.500 -0.214 0.000 1.769 198 R HA 0.243 4.549 4.340 -0.057 0.000 0.141 198 R C 2.266 178.484 176.300 -0.137 0.000 1.855 198 R CA -0.173 55.810 56.100 -0.194 0.000 1.662 198 R CB -0.257 29.863 30.300 -0.300 0.000 1.064 198 R HN -0.106 nan 8.270 nan 0.000 0.499 199 R N 0.437 120.831 120.500 -0.177 0.000 2.094 199 R HA -0.138 4.167 4.340 -0.057 0.000 0.239 199 R C 2.312 178.649 176.300 0.062 0.000 1.137 199 R CA 1.775 57.842 56.100 -0.055 0.000 0.943 199 R CB -0.515 29.770 30.300 -0.025 0.000 0.850 199 R HN 0.181 nan 8.270 nan 0.000 0.433 200 F N 0.740 120.638 119.950 -0.087 0.000 2.171 200 F HA -0.144 4.349 4.527 -0.057 0.000 0.300 200 F C 2.279 178.064 175.800 -0.024 0.000 1.090 200 F CA 0.516 58.450 58.000 -0.110 0.000 1.293 200 F CB -1.111 37.808 39.000 -0.136 0.000 1.013 200 F HN 0.019 nan 8.300 nan 0.000 0.486 201 L N 0.333 121.645 121.223 0.148 0.000 2.131 201 L HA -0.167 4.139 4.340 -0.057 0.000 0.210 201 L C 2.212 179.124 176.870 0.069 0.000 1.092 201 L CA 2.025 56.915 54.840 0.083 0.000 0.759 201 L CB -0.843 41.239 42.059 0.038 0.000 0.903 201 L HN 0.144 nan 8.230 nan 0.000 0.435 202 S N -2.767 112.979 115.700 0.076 0.000 2.575 202 S HA 0.120 4.555 4.470 -0.057 0.000 0.215 202 S C 1.440 176.103 174.600 0.104 0.000 0.966 202 S CA 0.166 58.409 58.200 0.072 0.000 0.911 202 S CB -0.040 63.194 63.200 0.056 0.000 0.780 202 S HN 0.598 nan 8.310 nan 0.000 0.514 203 E N 0.619 120.906 120.200 0.144 0.000 2.364 203 E HA 0.200 4.516 4.350 -0.057 0.000 0.203 203 E C 0.344 177.054 176.600 0.184 0.000 0.888 203 E CA 0.295 56.808 56.400 0.188 0.000 0.989 203 E CB 1.317 31.171 29.700 0.257 0.000 0.985 203 E HN 0.496 nan 8.360 nan 0.000 0.499 204 V N -1.664 118.344 119.914 0.157 0.000 3.102 204 V HA 0.363 4.449 4.120 -0.057 0.000 0.312 204 V C -0.166 175.966 176.094 0.063 0.000 1.135 204 V CA -0.803 61.574 62.300 0.129 0.000 1.022 204 V CB 2.136 34.046 31.823 0.144 0.000 1.056 204 V HN -0.149 nan 8.190 nan 0.000 0.436 205 D N -0.296 120.129 120.400 0.043 0.000 2.277 205 D HA 0.159 4.765 4.640 -0.057 0.000 0.209 205 D C -0.404 175.674 176.300 -0.369 0.000 0.970 205 D CA 1.608 55.525 54.000 -0.139 0.000 0.874 205 D CB 0.404 41.143 40.800 -0.102 0.000 0.982 205 D HN 0.647 nan 8.370 nan 0.000 0.504 206 Y N -0.153 120.193 120.300 0.076 0.000 2.499 206 Y HA 0.500 5.016 4.550 -0.057 0.000 0.347 206 Y C -0.212 175.720 175.900 0.054 0.000 0.987 206 Y CA -0.829 57.319 58.100 0.079 0.000 1.044 206 Y CB 2.221 40.728 38.460 0.078 0.000 1.245 206 Y HN -0.330 nan 8.280 nan 0.000 0.461 207 L N 2.947 124.285 121.223 0.191 0.000 2.365 207 L HA 0.773 5.078 4.340 -0.057 0.000 0.273 207 L C -1.276 175.646 176.870 0.086 0.000 1.000 207 L CA -1.052 53.827 54.840 0.065 0.000 0.819 207 L CB 1.997 44.038 42.059 -0.030 0.000 1.284 207 L HN 0.346 nan 8.230 nan 0.000 0.418 208 V N 1.618 121.570 119.914 0.063 0.000 2.531 208 V HA 0.416 4.502 4.120 -0.057 0.000 0.301 208 V C -0.357 175.663 176.094 -0.123 0.000 1.034 208 V CA -0.501 61.852 62.300 0.089 0.000 0.865 208 V CB 1.988 34.004 31.823 0.322 0.000 0.995 208 V HN 0.742 nan 8.190 nan 0.000 0.424 209 S N 4.431 119.918 115.700 -0.356 0.000 2.456 209 S HA 0.842 5.278 4.470 -0.057 0.000 0.316 209 S C -0.674 173.715 174.600 -0.353 0.000 1.089 209 S CA -0.400 57.532 58.200 -0.446 0.000 1.101 209 S CB 1.146 63.777 63.200 -0.948 0.000 0.995 209 S HN 1.073 nan 8.310 nan 0.000 0.468 210 V N 1.665 121.466 119.914 -0.189 0.000 3.167 210 V HA 0.730 4.816 4.120 -0.057 0.000 0.310 210 V C -1.005 175.076 176.094 -0.021 0.000 1.207 210 V CA -1.100 61.136 62.300 -0.107 0.000 1.059 210 V CB 1.632 33.363 31.823 -0.153 0.000 1.079 210 V HN 0.638 nan 8.190 nan 0.000 0.446 211 D N 0.051 120.459 120.400 0.012 0.000 2.294 211 D HA 0.471 5.077 4.640 -0.057 0.000 0.250 211 D C 0.538 176.754 176.300 -0.141 0.000 1.058 211 D CA -0.103 53.843 54.000 -0.089 0.000 0.950 211 D CB 2.161 42.886 40.800 -0.125 0.000 1.158 211 D HN 0.458 nan 8.370 nan 0.000 0.453 212 V N 0.787 120.542 119.914 -0.265 0.000 3.174 212 V HA -0.070 4.016 4.120 -0.057 0.000 0.254 212 V C 0.110 176.106 176.094 -0.163 0.000 1.120 212 V CA 0.643 62.713 62.300 -0.382 0.000 1.114 212 V CB -0.142 31.515 31.823 -0.277 0.000 0.756 212 V HN 0.506 nan 8.190 nan 0.000 0.467 213 D N 1.290 121.481 120.400 -0.347 0.000 2.845 213 D HA 0.239 4.844 4.640 -0.057 0.000 0.235 213 D C -0.073 175.975 176.300 -0.420 0.000 1.158 213 D CA 0.135 53.675 54.000 -0.766 0.000 0.990 213 D CB 0.203 40.345 40.800 -1.097 0.000 1.094 213 D HN 0.229 nan 8.370 nan 0.000 0.486 214 M N 0.922 120.411 119.600 -0.185 0.000 2.603 214 M HA 0.295 4.741 4.480 -0.057 0.000 0.275 214 M C -0.923 175.314 176.300 -0.106 0.000 1.226 214 M CA -0.466 54.631 55.300 -0.338 0.000 0.870 214 M CB 2.635 34.822 32.600 -0.689 0.000 1.716 214 M HN 0.278 nan 8.290 nan 0.000 0.482 215 E N 0.566 120.623 120.200 -0.239 0.000 2.340 215 E HA 0.721 5.037 4.350 -0.057 0.000 0.273 215 E C -1.720 174.868 176.600 -0.022 0.000 0.891 215 E CA -0.682 55.706 56.400 -0.020 0.000 0.757 215 E CB 2.061 31.796 29.700 0.058 0.000 1.231 215 E HN 0.334 nan 8.360 nan 0.000 0.439 216 F N 1.340 121.398 119.950 0.180 0.000 2.396 216 F HA 0.385 4.879 4.527 -0.055 0.000 0.343 216 F C 1.547 177.339 175.800 -0.013 0.000 1.104 216 F CA -0.432 57.669 58.000 0.169 0.000 1.161 216 F CB 1.214 40.302 39.000 0.148 0.000 1.146 216 F HN 0.429 nan 8.300 nan 0.000 0.522 217 R N 0.360 120.818 120.500 -0.069 0.000 2.419 217 R HA 0.169 4.475 4.340 -0.057 0.000 0.235 217 R C -0.496 175.405 176.300 -0.664 0.000 0.899 217 R CA 0.100 56.038 56.100 -0.269 0.000 1.048 217 R CB 0.546 30.752 30.300 -0.157 0.000 1.182 217 R HN 0.584 nan 8.270 nan 0.000 0.544 218 D N -0.926 119.059 120.400 -0.691 0.000 2.665 218 D HA 0.036 4.641 4.640 -0.057 0.000 0.287 218 D C -1.423 174.825 176.300 -0.086 0.000 1.266 218 D CA -0.765 52.986 54.000 -0.415 0.000 0.830 218 D CB 1.086 41.803 40.800 -0.140 0.000 1.356 218 D HN -0.024 nan 8.370 nan 0.000 0.437 219 H N -0.143 118.960 119.070 0.056 0.000 3.125 219 H HA 0.356 4.877 4.556 -0.058 0.000 0.310 219 H C -0.850 174.547 175.328 0.116 0.000 0.980 219 H CA 0.689 56.820 56.048 0.140 0.000 1.422 219 H CB 0.323 30.168 29.762 0.138 0.000 1.432 219 H HN -0.071 nan 8.280 nan 0.000 0.577 220 V N 6.167 125.896 119.914 -0.309 0.000 2.419 220 V HA 0.521 4.606 4.120 -0.057 0.000 0.287 220 V C 0.625 176.369 176.094 -0.584 0.000 1.017 220 V CA 0.186 62.399 62.300 -0.145 0.000 0.844 220 V CB 1.212 33.247 31.823 0.353 0.000 1.011 220 V HN 1.053 nan 8.190 nan 0.000 0.429 221 G N 2.143 110.569 108.800 -0.624 0.000 3.135 221 G HA2 0.520 4.446 3.960 -0.057 0.000 0.278 221 G HA3 0.520 4.446 3.960 -0.057 0.000 0.278 221 G C 0.854 175.402 174.900 -0.587 0.000 1.302 221 G CA 0.218 44.935 45.100 -0.638 0.000 0.880 221 G HN 0.823 nan 8.290 nan 0.000 0.574 222 V N -0.439 119.082 119.914 -0.654 0.000 3.026 222 V HA -0.052 4.034 4.120 -0.057 0.000 0.265 222 V C 2.315 177.883 176.094 -0.876 0.000 1.121 222 V CA 2.329 64.016 62.300 -1.020 0.000 1.142 222 V CB -0.646 30.396 31.823 -1.302 0.000 0.730 222 V HN 0.754 nan 8.190 nan 0.000 0.503 223 E N 2.979 122.804 120.200 -0.625 0.000 2.273 223 E HA -0.287 4.029 4.350 -0.057 0.000 0.198 223 E C 1.980 178.167 176.600 -0.689 0.000 1.002 223 E CA 2.406 58.390 56.400 -0.694 0.000 0.828 223 E CB -0.769 28.147 29.700 -1.307 0.000 0.747 223 E HN 0.896 nan 8.360 nan 0.000 0.491 224 I N -1.577 118.528 120.570 -0.775 0.000 3.059 224 I HA 0.134 4.270 4.170 -0.057 0.000 0.270 224 I C 0.950 176.561 176.117 -0.843 0.000 1.238 224 I CA -0.203 60.525 61.300 -0.953 0.000 1.478 224 I CB -0.093 37.223 38.000 -1.139 0.000 1.097 224 I HN -0.155 nan 8.210 nan 0.000 0.455 225 L N 2.025 122.793 121.223 -0.758 0.000 2.380 225 L HA 0.427 4.733 4.340 -0.057 0.000 0.273 225 L C 0.239 176.954 176.870 -0.259 0.000 1.138 225 L CA 0.353 54.761 54.840 -0.719 0.000 0.832 225 L CB 0.933 42.150 42.059 -1.404 0.000 1.124 225 L HN 0.264 nan 8.230 nan 0.000 0.454 226 T N 1.910 116.477 114.554 0.021 0.000 2.726 226 T HA 0.184 4.500 4.350 -0.057 0.000 0.314 226 T C -2.411 172.543 174.700 0.422 0.000 1.836 226 T CA -0.634 61.623 62.100 0.261 0.000 0.999 226 T CB 1.277 70.245 68.868 0.166 0.000 1.800 226 T HN 0.187 nan 8.240 nan 0.000 0.507 227 P HA 0.161 nan 4.420 nan 0.000 0.216 227 P C -0.308 177.131 177.300 0.233 0.000 1.150 227 P CA 0.724 63.982 63.100 0.264 0.000 0.837 227 P CB 0.182 31.991 31.700 0.181 0.000 0.786 228 L N -1.277 120.082 121.223 0.227 0.000 2.526 228 L HA 0.512 4.817 4.340 -0.057 0.000 0.263 228 L C -1.624 175.365 176.870 0.198 0.000 0.943 228 L CA -1.201 53.730 54.840 0.153 0.000 0.859 228 L CB 1.104 43.237 42.059 0.124 0.000 1.313 228 L HN -0.143 nan 8.230 nan 0.000 0.406 229 F N 2.234 122.228 119.950 0.073 0.000 2.588 229 F HA 1.013 5.504 4.527 -0.060 0.000 0.310 229 F C -0.069 175.719 175.800 -0.019 0.000 1.082 229 F CA -0.404 57.595 58.000 -0.001 0.000 0.929 229 F CB 1.499 40.450 39.000 -0.082 0.000 1.254 229 F HN 0.635 nan 8.300 nan 0.000 0.455 230 G N 0.250 109.091 108.800 0.068 0.000 2.788 230 G HA2 0.648 4.573 3.960 -0.057 0.000 0.293 230 G HA3 0.648 4.573 3.960 -0.057 0.000 0.293 230 G C -1.725 173.311 174.900 0.227 0.000 1.305 230 G CA -1.138 43.979 45.100 0.027 0.000 1.005 230 G HN 0.760 nan 8.290 nan 0.000 0.496 231 T N 0.844 115.561 114.554 0.272 0.000 2.848 231 T HA 0.399 4.715 4.350 -0.057 0.000 0.285 231 T C 0.124 174.954 174.700 0.217 0.000 0.995 231 T CA -0.369 61.812 62.100 0.136 0.000 0.970 231 T CB 1.375 70.275 68.868 0.054 0.000 0.976 231 T HN 0.367 nan 8.240 nan 0.000 0.441 232 L N 4.192 125.456 121.223 0.069 0.000 2.615 232 L HA 0.073 4.379 4.340 -0.057 0.000 0.271 232 L C 1.150 178.158 176.870 0.231 0.000 1.183 232 L CA -0.322 54.571 54.840 0.089 0.000 0.933 232 L CB -0.149 41.907 42.059 -0.004 0.000 1.199 232 L HN 0.625 nan 8.230 nan 0.000 0.487 233 H N 7.608 126.816 119.070 0.230 0.000 3.034 233 H HA 0.027 4.550 4.556 -0.055 0.000 0.324 233 H C -1.616 173.924 175.328 0.353 0.000 1.015 233 H CA -1.603 54.633 56.048 0.314 0.000 1.429 233 H CB 1.381 31.454 29.762 0.518 0.000 1.429 233 H HN 0.404 nan 8.280 nan 0.000 0.585 234 P HA -0.069 nan 4.420 nan 0.000 0.223 234 P C 1.055 178.579 177.300 0.372 0.000 1.151 234 P CA 0.706 64.028 63.100 0.372 0.000 0.787 234 P CB 0.440 32.072 31.700 -0.113 0.000 0.788 235 S N -1.510 114.404 115.700 0.357 0.000 2.527 235 S HA 0.133 4.569 4.470 -0.057 0.000 0.222 235 S C 0.931 175.177 174.600 -0.590 0.000 0.985 235 S CA 0.534 58.578 58.200 -0.260 0.000 0.921 235 S CB -0.509 62.342 63.200 -0.581 0.000 0.772 235 S HN 0.163 nan 8.310 nan 0.000 0.529 236 F N -0.525 119.515 119.950 0.150 0.000 2.746 236 F HA 0.245 4.732 4.527 -0.067 0.000 0.320 236 F C 1.363 177.296 175.800 0.221 0.000 1.097 236 F CA -0.995 57.060 58.000 0.092 0.000 1.195 236 F CB -0.146 38.840 39.000 -0.023 0.000 1.056 236 F HN 0.245 nan 8.300 nan 0.000 0.562 237 Y N -0.920 119.602 120.300 0.370 0.000 2.293 237 Y HA 0.151 4.725 4.550 0.040 0.000 0.291 237 Y C 1.985 178.103 175.900 0.364 0.000 1.137 237 Y CA 1.164 59.489 58.100 0.375 0.000 1.202 237 Y CB -1.205 37.463 38.460 0.347 0.000 0.990 237 Y HN -0.029 nan 8.280 nan 0.000 0.537 238 G N 0.200 108.797 108.800 -0.338 0.000 2.985 238 G HA2 0.113 4.039 3.960 -0.057 0.000 0.209 238 G HA3 0.113 4.039 3.960 -0.057 0.000 0.209 238 G C 0.011 174.916 174.900 0.008 0.000 1.165 238 G CA 0.013 45.028 45.100 -0.142 0.000 0.776 238 G HN 0.315 nan 8.290 nan 0.000 0.541 239 S N 0.400 116.177 115.700 0.128 0.000 2.610 239 S HA 0.500 4.935 4.470 -0.057 0.000 0.273 239 S C 0.595 175.178 174.600 -0.029 0.000 1.274 239 S CA -0.609 57.651 58.200 0.100 0.000 1.023 239 S CB 1.539 64.880 63.200 0.235 0.000 0.962 239 S HN 0.442 nan 8.310 nan 0.000 0.523 240 S N 1.304 116.896 115.700 -0.180 0.000 2.632 240 S HA 0.225 4.661 4.470 -0.057 0.000 0.267 240 S C 1.190 175.329 174.600 -0.768 0.000 1.276 240 S CA -0.923 57.083 58.200 -0.323 0.000 0.998 240 S CB 0.480 63.564 63.200 -0.194 0.000 0.953 240 S HN 0.801 nan 8.310 nan 0.000 0.547 241 R N 0.693 120.695 120.500 -0.830 0.000 2.189 241 R HA -0.018 4.288 4.340 -0.057 0.000 0.223 241 R C 1.245 177.112 176.300 -0.721 0.000 1.092 241 R CA 1.023 56.384 56.100 -1.232 0.000 0.989 241 R CB -0.484 29.546 30.300 -0.450 0.000 0.876 241 R HN 0.609 nan 8.270 nan 0.000 0.457 242 E N 1.700 121.656 120.200 -0.405 0.000 2.077 242 E HA -0.153 4.162 4.350 -0.057 0.000 0.193 242 E C 2.057 178.533 176.600 -0.206 0.000 0.989 242 E CA 1.569 57.840 56.400 -0.215 0.000 0.800 242 E CB -0.189 29.429 29.700 -0.136 0.000 0.746 242 E HN 0.540 nan 8.360 nan 0.000 0.452 243 A N 0.940 123.611 122.820 -0.248 0.000 2.168 243 A HA -0.008 4.278 4.320 -0.057 0.000 0.215 243 A C 0.943 178.437 177.584 -0.151 0.000 1.152 243 A CA -0.048 51.916 52.037 -0.122 0.000 0.716 243 A CB -0.599 18.389 19.000 -0.021 0.000 0.794 243 A HN 0.098 nan 8.150 nan 0.000 0.465 244 F N 1.072 120.753 119.950 -0.448 0.000 2.578 244 F HA 0.064 4.550 4.527 -0.067 0.000 0.376 244 F C 1.546 176.812 175.800 -0.891 0.000 1.085 244 F CA 0.287 57.685 58.000 -1.003 0.000 1.260 244 F CB 0.708 38.967 39.000 -1.235 0.000 1.095 244 F HN 0.152 nan 8.300 nan 0.000 0.573 245 T N 1.257 115.193 114.554 -1.030 0.000 3.624 245 T HA 0.177 4.492 4.350 -0.057 0.000 0.231 245 T C -0.113 174.616 174.700 0.047 0.000 0.865 245 T CA -0.377 61.495 62.100 -0.381 0.000 0.926 245 T CB -1.240 67.485 68.868 -0.239 0.000 1.189 245 T HN 0.355 nan 8.240 nan 0.000 0.640 246 Y N 0.909 121.278 120.300 0.115 0.000 2.511 246 Y HA 0.195 4.721 4.550 -0.040 0.000 0.347 246 Y C 1.179 177.157 175.900 0.130 0.000 1.257 246 Y CA -1.229 56.992 58.100 0.202 0.000 1.469 246 Y CB 0.445 38.987 38.460 0.136 0.000 1.353 246 Y HN 0.260 nan 8.280 nan 0.000 0.617 247 E N 1.842 122.205 120.200 0.272 0.000 2.415 247 E HA -0.043 4.273 4.350 -0.057 0.000 0.260 247 E C 0.004 176.717 176.600 0.189 0.000 1.016 247 E CA 0.110 56.599 56.400 0.149 0.000 0.924 247 E CB 0.462 30.190 29.700 0.047 0.000 0.961 247 E HN 0.391 nan 8.360 nan 0.000 0.459 248 R N 3.883 124.497 120.500 0.191 0.000 2.397 248 R HA 0.189 4.495 4.340 -0.057 0.000 0.241 248 R C -0.048 176.429 176.300 0.295 0.000 0.914 248 R CA -0.023 56.231 56.100 0.256 0.000 1.071 248 R CB 0.095 30.500 30.300 0.175 0.000 1.116 248 R HN 0.371 nan 8.270 nan 0.000 0.524 249 R N 1.417 122.025 120.500 0.179 0.000 2.221 249 R HA 0.201 4.506 4.340 -0.057 0.000 0.327 249 R C -1.760 174.463 176.300 -0.130 0.000 1.033 249 R CA -1.694 54.418 56.100 0.020 0.000 0.887 249 R CB 0.964 31.265 30.300 0.002 0.000 1.057 249 R HN -0.188 nan 8.270 nan 0.000 0.455 250 P HA -0.088 nan 4.420 nan 0.000 0.230 250 P C 0.345 177.440 177.300 -0.342 0.000 1.158 250 P CA 0.809 63.384 63.100 -0.876 0.000 0.769 250 P CB 0.414 31.617 31.700 -0.827 0.000 0.807 251 Q N -1.072 118.621 119.800 -0.179 0.000 2.378 251 Q HA 0.036 4.342 4.340 -0.057 0.000 0.205 251 Q C 0.914 176.893 176.000 -0.034 0.000 0.954 251 Q CA 0.478 56.228 55.803 -0.088 0.000 0.901 251 Q CB -0.364 28.339 28.738 -0.059 0.000 0.981 251 Q HN 0.088 nan 8.270 nan 0.000 0.483 252 S N -0.074 115.620 115.700 -0.010 0.000 2.525 252 S HA 0.072 4.508 4.470 -0.057 0.000 0.278 252 S C 0.883 175.524 174.600 0.068 0.000 1.234 252 S CA -0.678 57.544 58.200 0.037 0.000 1.058 252 S CB 0.798 64.015 63.200 0.030 0.000 0.983 252 S HN 0.084 nan 8.310 nan 0.000 0.495 253 Q N 3.237 123.090 119.800 0.090 0.000 2.325 253 Q HA -0.136 4.170 4.340 -0.057 0.000 0.211 253 Q C 1.835 177.881 176.000 0.076 0.000 0.988 253 Q CA 1.723 57.593 55.803 0.112 0.000 0.887 253 Q CB -0.738 28.102 28.738 0.170 0.000 0.915 253 Q HN 0.822 nan 8.270 nan 0.000 0.440 254 A N -0.393 122.395 122.820 -0.053 0.000 2.275 254 A HA -0.013 4.273 4.320 -0.057 0.000 0.212 254 A C 0.288 177.836 177.584 -0.061 0.000 1.201 254 A CA -0.522 51.406 52.037 -0.182 0.000 0.843 254 A CB -0.455 18.207 19.000 -0.564 0.000 0.873 254 A HN 0.287 nan 8.150 nan 0.000 0.492 255 Y N 1.054 121.300 120.300 -0.090 0.000 2.802 255 Y HA 0.230 4.747 4.550 -0.055 0.000 0.333 255 Y C -0.326 175.520 175.900 -0.089 0.000 1.244 255 Y CA -0.041 58.022 58.100 -0.062 0.000 1.558 255 Y CB -0.194 38.243 38.460 -0.037 0.000 1.233 255 Y HN 0.235 nan 8.280 nan 0.000 0.547 256 I N 9.812 130.012 120.570 -0.618 0.000 2.418 256 I HA 0.325 4.460 4.170 -0.057 0.000 0.287 256 I C -2.169 173.502 176.117 -0.743 0.000 1.008 256 I CA -2.336 58.535 61.300 -0.715 0.000 1.104 256 I CB 1.911 39.499 38.000 -0.686 0.000 1.264 256 I HN 0.510 nan 8.210 nan 0.000 0.438 257 P HA 0.160 nan 4.420 nan 0.000 0.274 257 P C 0.112 177.359 177.300 -0.087 0.000 1.260 257 P CA -0.418 62.478 63.100 -0.341 0.000 0.793 257 P CB 1.083 32.680 31.700 -0.172 0.000 1.048 258 K N 0.591 120.995 120.400 0.006 0.000 2.148 258 K HA -0.110 4.175 4.320 -0.057 0.000 0.204 258 K C 1.285 177.895 176.600 0.017 0.000 1.050 258 K CA 1.559 57.866 56.287 0.032 0.000 0.942 258 K CB -0.651 31.869 32.500 0.032 0.000 0.724 258 K HN 0.528 nan 8.250 nan 0.000 0.446 259 D N -0.458 119.944 120.400 0.003 0.000 2.355 259 D HA -0.046 4.559 4.640 -0.057 0.000 0.218 259 D C -0.084 176.217 176.300 0.001 0.000 1.004 259 D CA 0.315 54.313 54.000 -0.003 0.000 0.880 259 D CB 0.110 40.908 40.800 -0.005 0.000 0.911 259 D HN 0.162 nan 8.370 nan 0.000 0.528 260 E N -0.259 119.945 120.200 0.006 0.000 2.249 260 E HA 0.598 4.914 4.350 -0.057 0.000 0.263 260 E C -0.176 176.496 176.600 0.120 0.000 0.950 260 E CA -0.984 55.420 56.400 0.005 0.000 0.827 260 E CB 2.212 31.862 29.700 -0.084 0.000 1.220 260 E HN 0.200 nan 8.360 nan 0.000 0.411 261 G N 1.574 110.443 108.800 0.115 0.000 2.801 261 G HA2 -0.085 3.840 3.960 -0.057 0.000 0.648 261 G HA3 -0.085 3.840 3.960 -0.057 0.000 0.648 261 G C -0.481 174.568 174.900 0.249 0.000 1.415 261 G CA -0.686 44.601 45.100 0.310 0.000 0.887 261 G HN 0.497 nan 8.290 nan 0.000 0.627 262 D N 0.314 120.816 120.400 0.170 0.000 2.290 262 D HA 0.235 4.840 4.640 -0.057 0.000 0.224 262 D C 0.702 176.747 176.300 -0.425 0.000 0.967 262 D CA 1.319 55.244 54.000 -0.125 0.000 0.893 262 D CB 0.320 41.144 40.800 0.040 0.000 1.037 262 D HN 0.344 nan 8.370 nan 0.000 0.477 263 F N -1.314 118.723 119.950 0.145 0.000 2.664 263 F HA 0.330 4.815 4.527 -0.071 0.000 0.317 263 F C -0.884 174.457 175.800 -0.766 0.000 1.108 263 F CA -1.360 56.468 58.000 -0.287 0.000 0.957 263 F CB 1.643 40.329 39.000 -0.523 0.000 1.365 263 F HN -0.295 nan 8.300 nan 0.000 0.475 264 Y N 1.981 121.655 120.300 -1.043 0.000 2.434 264 Y HA 0.460 4.980 4.550 -0.050 0.000 0.341 264 Y C -1.203 174.488 175.900 -0.348 0.000 0.965 264 Y CA -1.078 56.481 58.100 -0.902 0.000 1.205 264 Y CB 0.089 37.726 38.460 -1.372 0.000 1.121 264 Y HN 0.362 nan 8.280 nan 0.000 0.507 265 Y N 5.477 125.575 120.300 -0.338 0.000 2.301 265 Y HA 0.331 4.854 4.550 -0.045 0.000 0.325 265 Y C 0.353 176.151 175.900 -0.171 0.000 1.203 265 Y CA -0.800 57.223 58.100 -0.128 0.000 1.255 265 Y CB 1.017 39.453 38.460 -0.040 0.000 1.232 265 Y HN 0.541 nan 8.280 nan 0.000 0.501 266 M N 1.425 121.151 119.600 0.209 0.000 2.264 266 M HA 0.395 4.841 4.480 -0.057 0.000 0.352 266 M C 1.096 177.517 176.300 0.201 0.000 1.173 266 M CA -0.040 55.364 55.300 0.174 0.000 1.075 266 M CB 1.257 33.871 32.600 0.024 0.000 1.621 266 M HN 0.935 nan 8.290 nan 0.000 0.457 267 G N 2.144 111.054 108.800 0.183 0.000 2.559 267 G HA2 -0.038 3.888 3.960 -0.057 0.000 0.216 267 G HA3 -0.038 3.888 3.960 -0.057 0.000 0.216 267 G C 0.919 176.005 174.900 0.311 0.000 1.126 267 G CA 0.739 45.981 45.100 0.237 0.000 0.778 267 G HN 0.846 nan 8.290 nan 0.000 0.543 268 A N -0.631 122.325 122.820 0.227 0.000 2.238 268 A HA 0.544 4.830 4.320 -0.057 0.000 0.208 268 A C 0.238 177.996 177.584 0.289 0.000 1.177 268 A CA -0.082 52.063 52.037 0.180 0.000 0.804 268 A CB -0.205 18.842 19.000 0.078 0.000 0.823 268 A HN 0.402 nan 8.150 nan 0.000 0.482 269 F N 0.427 120.497 119.950 0.200 0.000 3.395 269 F HA 0.449 4.942 4.527 -0.057 0.000 0.382 269 F C -1.309 174.634 175.800 0.238 0.000 1.264 269 F CA -1.467 56.652 58.000 0.197 0.000 1.277 269 F CB 0.820 39.993 39.000 0.289 0.000 1.780 269 F HN 0.189 nan 8.300 nan 0.000 0.691 270 F N 2.899 123.062 119.950 0.355 0.000 2.685 270 F HA 1.035 5.527 4.527 -0.059 0.000 0.315 270 F C -0.387 175.101 175.800 -0.519 0.000 1.126 270 F CA -0.628 57.263 58.000 -0.182 0.000 0.950 270 F CB 1.604 40.492 39.000 -0.187 0.000 1.360 270 F HN 0.506 nan 8.300 nan 0.000 0.469 271 G N -0.799 107.340 108.800 -1.102 0.000 2.356 271 G HA2 0.677 4.602 3.960 -0.057 0.000 0.281 271 G HA3 0.677 4.602 3.960 -0.057 0.000 0.281 271 G C -0.760 173.810 174.900 -0.549 0.000 1.246 271 G CA 0.098 44.774 45.100 -0.707 0.000 0.889 271 G HN 2.192 nan 8.290 nan 0.000 0.486 272 G N -1.308 107.503 108.800 0.019 0.000 2.350 272 G HA2 0.583 4.509 3.960 -0.057 0.000 0.276 272 G HA3 0.583 4.509 3.960 -0.057 0.000 0.276 272 G C 0.126 175.235 174.900 0.349 0.000 1.313 272 G CA 0.769 46.030 45.100 0.269 0.000 0.903 272 G HN 2.187 nan 8.290 nan 0.000 0.490 273 S N -0.687 115.156 115.700 0.239 0.000 2.589 273 S HA 0.387 4.823 4.470 -0.057 0.000 0.265 273 S C 1.602 176.202 174.600 -0.000 0.000 1.342 273 S CA 0.278 58.454 58.200 -0.039 0.000 1.005 273 S CB 1.471 64.608 63.200 -0.104 0.000 0.909 273 S HN 1.418 nan 8.310 nan 0.000 0.555 274 V N 1.774 121.659 119.914 -0.049 0.000 2.332 274 V HA -0.229 3.856 4.120 -0.057 0.000 0.248 274 V C 2.934 179.044 176.094 0.028 0.000 1.055 274 V CA 2.432 64.746 62.300 0.023 0.000 1.038 274 V CB -1.235 30.610 31.823 0.037 0.000 0.651 274 V HN 1.025 nan 8.190 nan 0.000 0.450 275 Q N -0.484 119.318 119.800 0.003 0.000 2.084 275 Q HA -0.230 4.075 4.340 -0.057 0.000 0.202 275 Q C 2.228 178.237 176.000 0.015 0.000 0.978 275 Q CA 1.651 57.459 55.803 0.009 0.000 0.844 275 Q CB -0.039 28.699 28.738 0.001 0.000 0.898 275 Q HN 0.595 nan 8.270 nan 0.000 0.426 276 E N -0.249 119.967 120.200 0.027 0.000 2.152 276 E HA -0.103 4.213 4.350 -0.057 0.000 0.192 276 E C 2.095 178.699 176.600 0.007 0.000 0.983 276 E CA 0.846 57.266 56.400 0.034 0.000 0.818 276 E CB 0.054 29.796 29.700 0.069 0.000 0.758 276 E HN 0.252 nan 8.360 nan 0.000 0.467 277 V N 1.443 121.374 119.914 0.028 0.000 2.453 277 V HA -0.229 3.856 4.120 -0.057 0.000 0.247 277 V C 2.393 178.493 176.094 0.010 0.000 1.048 277 V CA 1.380 63.702 62.300 0.037 0.000 1.049 277 V CB -0.441 31.436 31.823 0.091 0.000 0.672 277 V HN 0.222 nan 8.190 nan 0.000 0.457 278 Q N -0.075 119.740 119.800 0.024 0.000 2.062 278 Q HA -0.283 4.022 4.340 -0.057 0.000 0.209 278 Q C 2.497 178.469 176.000 -0.047 0.000 0.996 278 Q CA 2.185 57.992 55.803 0.007 0.000 0.859 278 Q CB -0.271 28.472 28.738 0.009 0.000 0.920 278 Q HN 0.568 nan 8.270 nan 0.000 0.415 279 R N 0.230 120.694 120.500 -0.060 0.000 2.081 279 R HA -0.112 4.194 4.340 -0.057 0.000 0.235 279 R C 2.396 178.542 176.300 -0.256 0.000 1.131 279 R CA 1.107 57.153 56.100 -0.091 0.000 0.960 279 R CB -0.369 29.913 30.300 -0.031 0.000 0.856 279 R HN 0.285 nan 8.270 nan 0.000 0.436 280 L N 0.769 121.728 121.223 -0.439 0.000 2.056 280 L HA -0.144 4.162 4.340 -0.057 0.000 0.207 280 L C 2.320 178.813 176.870 -0.630 0.000 1.078 280 L CA 1.933 56.137 54.840 -1.060 0.000 0.749 280 L CB -0.421 41.135 42.059 -0.839 0.000 0.901 280 L HN 0.301 nan 8.230 nan 0.000 0.433 281 T N -2.883 111.491 114.554 -0.300 0.000 2.857 281 T HA -0.197 4.119 4.350 -0.057 0.000 0.266 281 T C 1.987 176.623 174.700 -0.106 0.000 1.048 281 T CA 1.049 63.049 62.100 -0.167 0.000 1.139 281 T CB -0.401 68.449 68.868 -0.031 0.000 0.874 281 T HN 0.353 nan 8.240 nan 0.000 0.455 282 R N 1.530 121.977 120.500 -0.089 0.000 2.080 282 R HA -0.002 4.304 4.340 -0.057 0.000 0.236 282 R C 2.769 179.039 176.300 -0.049 0.000 1.137 282 R CA 1.560 57.642 56.100 -0.031 0.000 0.943 282 R CB -0.915 29.366 30.300 -0.032 0.000 0.846 282 R HN 0.446 nan 8.270 nan 0.000 0.431 283 A N 0.441 123.202 122.820 -0.098 0.000 1.892 283 A HA -0.247 4.038 4.320 -0.057 0.000 0.218 283 A C 2.530 180.077 177.584 -0.062 0.000 1.188 283 A CA 1.888 53.897 52.037 -0.046 0.000 0.631 283 A CB -1.125 17.912 19.000 0.060 0.000 0.822 283 A HN 0.644 nan 8.150 nan 0.000 0.447 284 C N -2.163 117.052 119.300 -0.141 0.000 2.446 284 C HA -0.016 4.410 4.460 -0.057 0.000 0.277 284 C C 2.643 177.536 174.990 -0.160 0.000 1.275 284 C CA 1.137 60.074 59.018 -0.135 0.000 1.727 284 C CB -1.473 26.164 27.740 -0.172 0.000 2.010 284 C HN 0.827 nan 8.230 nan 0.000 0.486 285 H N 1.230 120.186 119.070 -0.190 0.000 2.321 285 H HA -0.126 4.396 4.556 -0.058 0.000 0.300 285 H C 2.210 177.451 175.328 -0.145 0.000 1.087 285 H CA 1.986 57.934 56.048 -0.166 0.000 1.319 285 H CB -0.460 29.233 29.762 -0.115 0.000 1.379 285 H HN 0.521 nan 8.280 nan 0.000 0.501 286 Q N -0.285 119.355 119.800 -0.266 0.000 2.077 286 Q HA -0.170 4.135 4.340 -0.057 0.000 0.206 286 Q C 2.550 178.425 176.000 -0.209 0.000 0.989 286 Q CA 1.532 57.175 55.803 -0.267 0.000 0.853 286 Q CB -0.265 28.393 28.738 -0.133 0.000 0.907 286 Q HN 0.603 nan 8.270 nan 0.000 0.418 287 A N 0.696 123.428 122.820 -0.146 0.000 1.933 287 A HA -0.188 4.098 4.320 -0.057 0.000 0.218 287 A C 2.058 179.532 177.584 -0.182 0.000 1.175 287 A CA 1.450 53.433 52.037 -0.089 0.000 0.628 287 A CB -0.493 18.538 19.000 0.052 0.000 0.814 287 A HN 0.302 nan 8.150 nan 0.000 0.444 288 M N -1.338 118.013 119.600 -0.415 0.000 2.159 288 M HA -0.126 4.320 4.480 -0.057 0.000 0.263 288 M C 2.387 178.566 176.300 -0.202 0.000 1.063 288 M CA 1.549 56.607 55.300 -0.404 0.000 1.110 288 M CB -0.386 31.970 32.600 -0.408 0.000 1.374 288 M HN 0.427 nan 8.290 nan 0.000 0.411 289 M N -0.587 118.865 119.600 -0.248 0.000 2.117 289 M HA -0.191 4.255 4.480 -0.057 0.000 0.262 289 M C 2.138 178.360 176.300 -0.129 0.000 1.065 289 M CA 1.303 56.477 55.300 -0.209 0.000 1.114 289 M CB -0.432 31.978 32.600 -0.317 0.000 1.361 289 M HN 0.130 nan 8.290 nan 0.000 0.408 290 V N 0.406 120.253 119.914 -0.111 0.000 2.287 290 V HA -0.298 3.788 4.120 -0.057 0.000 0.248 290 V C 1.743 177.820 176.094 -0.028 0.000 1.053 290 V CA 2.028 64.294 62.300 -0.057 0.000 1.027 290 V CB -0.745 31.058 31.823 -0.034 0.000 0.646 290 V HN 0.392 nan 8.190 nan 0.000 0.447 291 D N -0.632 119.764 120.400 -0.007 0.000 2.104 291 D HA -0.207 4.398 4.640 -0.057 0.000 0.194 291 D C 2.215 178.511 176.300 -0.008 0.000 0.994 291 D CA 1.574 55.589 54.000 0.026 0.000 0.830 291 D CB -0.261 40.602 40.800 0.104 0.000 0.959 291 D HN 0.514 nan 8.370 nan 0.000 0.452 292 Q N 0.059 119.833 119.800 -0.044 0.000 2.061 292 Q HA -0.204 4.102 4.340 -0.057 0.000 0.204 292 Q C 2.048 178.023 176.000 -0.042 0.000 0.984 292 Q CA 1.837 57.602 55.803 -0.063 0.000 0.846 292 Q CB -0.152 28.528 28.738 -0.097 0.000 0.902 292 Q HN 0.240 nan 8.270 nan 0.000 0.421 293 A N 1.045 123.839 122.820 -0.043 0.000 1.940 293 A HA -0.178 4.108 4.320 -0.057 0.000 0.219 293 A C 1.487 179.060 177.584 -0.018 0.000 1.176 293 A CA 1.679 53.696 52.037 -0.032 0.000 0.631 293 A CB -0.442 18.536 19.000 -0.037 0.000 0.814 293 A HN 0.460 nan 8.150 nan 0.000 0.446 294 N N -0.347 118.345 118.700 -0.013 0.000 2.370 294 N HA 0.186 4.891 4.740 -0.057 0.000 0.198 294 N C 0.952 176.464 175.510 0.003 0.000 1.156 294 N CA 0.849 53.895 53.050 -0.005 0.000 0.839 294 N CB 0.014 38.498 38.487 -0.004 0.000 0.989 294 N HN 0.602 nan 8.380 nan 0.000 0.468 295 G N 1.384 110.187 108.800 0.006 0.000 2.305 295 G HA2 -0.280 3.646 3.960 -0.057 0.000 0.287 295 G HA3 -0.280 3.646 3.960 -0.057 0.000 0.287 295 G C -0.069 174.854 174.900 0.037 0.000 1.036 295 G CA 0.394 45.507 45.100 0.023 0.000 0.887 295 G HN 0.468 nan 8.290 nan 0.000 0.505 296 I N -1.173 119.416 120.570 0.032 0.000 2.730 296 I HA 0.765 4.900 4.170 -0.057 0.000 0.298 296 I C -0.936 175.215 176.117 0.057 0.000 1.089 296 I CA -1.421 59.908 61.300 0.048 0.000 1.041 296 I CB 2.073 40.093 38.000 0.033 0.000 1.235 296 I HN 0.095 nan 8.210 nan 0.000 0.423 297 E N 5.832 126.084 120.200 0.087 0.000 2.224 297 E HA 0.654 4.969 4.350 -0.057 0.000 0.265 297 E C -0.890 175.748 176.600 0.064 0.000 0.878 297 E CA -0.561 55.901 56.400 0.104 0.000 0.759 297 E CB 1.890 31.705 29.700 0.193 0.000 1.164 297 E HN 0.729 nan 8.360 nan 0.000 0.414 298 A N 3.633 126.487 122.820 0.056 0.000 2.520 298 A HA 0.062 4.348 4.320 -0.057 0.000 0.235 298 A C 1.370 178.834 177.584 -0.200 0.000 1.065 298 A CA 0.320 52.324 52.037 -0.054 0.000 0.764 298 A CB 0.545 19.474 19.000 -0.118 0.000 1.002 298 A HN 0.876 nan 8.150 nan 0.000 0.502 299 V N 1.335 121.122 119.914 -0.212 0.000 2.332 299 V HA -0.192 3.893 4.120 -0.057 0.000 0.248 299 V C 1.088 176.643 176.094 -0.898 0.000 1.055 299 V CA 2.031 64.063 62.300 -0.446 0.000 1.038 299 V CB -0.405 31.249 31.823 -0.282 0.000 0.651 299 V HN 0.849 nan 8.190 nan 0.000 0.450 300 W N 0.135 121.322 121.300 -0.189 0.000 2.570 300 W HA 0.424 5.053 4.660 -0.052 0.000 0.410 300 W C 1.034 177.521 176.519 -0.052 0.000 0.889 300 W CA -0.070 57.194 57.345 -0.135 0.000 2.386 300 W CB -0.039 29.498 29.460 0.127 0.000 1.228 300 W HN 0.434 nan 8.180 nan 0.000 0.692 301 H N -0.468 118.750 119.070 0.247 0.000 1.452 301 H HA -0.299 4.223 4.556 -0.057 0.000 0.090 301 H C 1.479 176.982 175.328 0.290 0.000 0.642 301 H CA 1.597 57.783 56.048 0.231 0.000 1.901 301 H CB -1.699 28.186 29.762 0.206 0.000 2.257 301 H HN 0.243 nan 8.280 nan 0.000 0.961 302 D N 1.400 122.004 120.400 0.340 0.000 2.264 302 D HA -0.097 4.508 4.640 -0.057 0.000 0.208 302 D C 1.637 178.048 176.300 0.184 0.000 0.966 302 D CA 1.752 55.885 54.000 0.221 0.000 0.864 302 D CB -0.542 40.294 40.800 0.059 0.000 0.933 302 D HN 0.691 nan 8.370 nan 0.000 0.499 303 E N 0.434 120.769 120.200 0.225 0.000 2.110 303 E HA -0.176 4.140 4.350 -0.057 0.000 0.193 303 E C 1.603 178.289 176.600 0.144 0.000 0.988 303 E CA 1.241 57.745 56.400 0.174 0.000 0.804 303 E CB 0.007 29.851 29.700 0.240 0.000 0.745 303 E HN 0.186 nan 8.360 nan 0.000 0.458 304 S N -0.068 115.752 115.700 0.199 0.000 2.368 304 S HA -0.146 4.290 4.470 -0.057 0.000 0.225 304 S C 1.725 176.297 174.600 -0.047 0.000 1.030 304 S CA 1.014 59.273 58.200 0.099 0.000 0.999 304 S CB -0.385 62.829 63.200 0.023 0.000 0.844 304 S HN 0.458 nan 8.310 nan 0.000 0.459 305 H N 0.364 119.468 119.070 0.056 0.000 2.395 305 H HA 0.048 4.570 4.556 -0.056 0.000 0.299 305 H C 2.264 177.584 175.328 -0.013 0.000 1.070 305 H CA 1.171 57.230 56.048 0.018 0.000 1.356 305 H CB -0.553 29.209 29.762 0.001 0.000 1.401 305 H HN 0.235 nan 8.280 nan 0.000 0.524 306 L N 1.607 122.857 121.223 0.044 0.000 2.013 306 L HA -0.192 4.113 4.340 -0.057 0.000 0.212 306 L C 1.929 178.793 176.870 -0.009 0.000 1.073 306 L CA 1.559 56.343 54.840 -0.094 0.000 0.753 306 L CB -0.642 41.289 42.059 -0.213 0.000 0.890 306 L HN 0.143 nan 8.230 nan 0.000 0.432 307 N N -0.229 118.480 118.700 0.016 0.000 2.120 307 N HA -0.240 4.466 4.740 -0.057 0.000 0.188 307 N C 1.872 177.372 175.510 -0.017 0.000 1.024 307 N CA 1.541 54.627 53.050 0.059 0.000 0.852 307 N CB -0.109 38.416 38.487 0.063 0.000 1.003 307 N HN 0.313 nan 8.380 nan 0.000 0.424 308 K N 0.724 121.093 120.400 -0.051 0.000 2.057 308 K HA -0.134 4.151 4.320 -0.057 0.000 0.206 308 K C 2.015 178.602 176.600 -0.022 0.000 1.050 308 K CA 0.966 57.197 56.287 -0.092 0.000 0.935 308 K CB -0.742 31.721 32.500 -0.062 0.000 0.715 308 K HN 0.144 nan 8.250 nan 0.000 0.439 309 Y N 0.759 121.035 120.300 -0.040 0.000 2.128 309 Y HA -0.140 4.375 4.550 -0.059 0.000 0.284 309 Y C 1.534 177.440 175.900 0.010 0.000 1.154 309 Y CA 1.989 60.098 58.100 0.016 0.000 1.149 309 Y CB -0.025 38.404 38.460 -0.051 0.000 0.976 309 Y HN 0.032 nan 8.280 nan 0.000 0.505 310 L N -0.843 120.396 121.223 0.027 0.000 2.395 310 L HA -0.097 4.208 4.340 -0.057 0.000 0.218 310 L C 2.118 178.944 176.870 -0.074 0.000 1.130 310 L CA 0.187 54.977 54.840 -0.083 0.000 0.826 310 L CB -0.379 41.496 42.059 -0.307 0.000 0.941 310 L HN 0.284 nan 8.230 nan 0.000 0.451 311 L N -0.114 121.068 121.223 -0.068 0.000 2.056 311 L HA -0.110 4.196 4.340 -0.057 0.000 0.207 311 L C 2.636 179.336 176.870 -0.283 0.000 1.078 311 L CA 1.713 56.467 54.840 -0.143 0.000 0.749 311 L CB -0.405 41.544 42.059 -0.184 0.000 0.901 311 L HN 0.100 nan 8.230 nan 0.000 0.433 312 R N -1.011 119.276 120.500 -0.354 0.000 2.161 312 R HA 0.117 4.422 4.340 -0.057 0.000 0.213 312 R C -0.011 175.799 176.300 -0.817 0.000 1.055 312 R CA 0.444 56.215 56.100 -0.549 0.000 0.996 312 R CB -0.592 29.354 30.300 -0.589 0.000 0.901 312 R HN 0.501 nan 8.270 nan 0.000 0.456 313 H N 0.302 119.082 119.070 -0.483 0.000 2.791 313 H HA 0.302 4.824 4.556 -0.058 0.000 0.272 313 H C -0.616 174.500 175.328 -0.354 0.000 1.188 313 H CA -0.474 55.303 56.048 -0.453 0.000 1.436 313 H CB 0.921 30.288 29.762 -0.659 0.000 1.467 313 H HN -0.254 nan 8.280 nan 0.000 0.500 314 K N 4.131 124.334 120.400 -0.328 0.000 2.350 314 K HA 0.134 4.420 4.320 -0.057 0.000 0.279 314 K C -2.282 174.273 176.600 -0.075 0.000 1.027 314 K CA -1.648 54.373 56.287 -0.443 0.000 0.969 314 K CB 0.532 32.283 32.500 -1.249 0.000 0.954 314 K HN 0.386 nan 8.250 nan 0.000 0.474 315 P HA -0.026 nan 4.420 nan 0.000 0.272 315 P C 0.393 177.949 177.300 0.426 0.000 1.223 315 P CA -0.062 63.183 63.100 0.241 0.000 0.784 315 P CB 0.686 32.502 31.700 0.192 0.000 0.923 316 T N -1.311 113.424 114.554 0.302 0.000 3.081 316 T HA 0.152 4.467 4.350 -0.057 0.000 0.255 316 T C 0.572 175.402 174.700 0.217 0.000 1.113 316 T CA 0.542 62.813 62.100 0.284 0.000 1.082 316 T CB 0.039 69.038 68.868 0.218 0.000 0.939 316 T HN 0.352 nan 8.240 nan 0.000 0.506 317 K N 0.173 120.694 120.400 0.202 0.000 2.512 317 K HA 0.706 4.991 4.320 -0.057 0.000 0.263 317 K C -1.830 174.832 176.600 0.102 0.000 0.966 317 K CA -0.930 55.409 56.287 0.087 0.000 0.851 317 K CB 3.164 35.638 32.500 -0.044 0.000 1.395 317 K HN -0.115 nan 8.250 nan 0.000 0.440 318 V N 2.604 122.505 119.914 -0.022 0.000 2.656 318 V HA 0.407 4.492 4.120 -0.057 0.000 0.307 318 V C -0.579 175.355 176.094 -0.266 0.000 1.051 318 V CA -0.981 61.291 62.300 -0.047 0.000 0.893 318 V CB 1.685 33.452 31.823 -0.093 0.000 0.999 318 V HN 0.549 nan 8.190 nan 0.000 0.426 319 L N 3.670 124.692 121.223 -0.336 0.000 2.326 319 L HA 0.492 4.798 4.340 -0.057 0.000 0.278 319 L C 0.931 177.525 176.870 -0.461 0.000 1.092 319 L CA -0.119 54.373 54.840 -0.580 0.000 0.810 319 L CB 1.617 43.143 42.059 -0.888 0.000 1.153 319 L HN 0.858 nan 8.230 nan 0.000 0.439 320 S N 2.293 117.635 115.700 -0.596 0.000 2.617 320 S HA 0.252 4.688 4.470 -0.057 0.000 0.259 320 S C -1.968 172.386 174.600 -0.410 0.000 1.301 320 S CA -1.071 56.599 58.200 -0.884 0.000 0.984 320 S CB 0.628 62.579 63.200 -2.082 0.000 0.954 320 S HN 0.454 nan 8.310 nan 0.000 0.572 321 P HA 0.039 nan 4.420 nan 0.000 0.239 321 P C 0.679 177.920 177.300 -0.099 0.000 1.184 321 P CA 0.622 63.666 63.100 -0.093 0.000 0.760 321 P CB -0.176 31.518 31.700 -0.010 0.000 0.884 322 E N -1.201 118.830 120.200 -0.280 0.000 2.171 322 E HA -0.223 4.093 4.350 -0.057 0.000 0.197 322 E C 0.934 177.376 176.600 -0.262 0.000 0.997 322 E CA 1.242 57.445 56.400 -0.329 0.000 0.810 322 E CB -0.609 28.867 29.700 -0.374 0.000 0.738 322 E HN 0.457 nan 8.360 nan 0.000 0.467 323 Y N -0.692 119.575 120.300 -0.056 0.000 2.511 323 Y HA 0.201 4.714 4.550 -0.061 0.000 0.279 323 Y C 0.326 176.444 175.900 0.362 0.000 1.157 323 Y CA 0.079 58.237 58.100 0.098 0.000 1.300 323 Y CB 0.735 39.073 38.460 -0.204 0.000 1.052 323 Y HN -0.055 nan 8.280 nan 0.000 0.529 324 L N 0.180 121.614 121.223 0.352 0.000 2.628 324 L HA 0.248 4.554 4.340 -0.057 0.000 0.258 324 L C -1.449 175.573 176.870 0.254 0.000 1.027 324 L CA -0.549 54.476 54.840 0.308 0.000 0.910 324 L CB 0.738 42.979 42.059 0.304 0.000 1.157 324 L HN 0.125 nan 8.230 nan 0.000 0.452 325 W N 3.312 124.542 121.300 -0.116 0.000 2.992 325 W HA 0.524 5.140 4.660 -0.075 0.000 0.342 325 W C -1.348 175.078 176.519 -0.155 0.000 1.176 325 W CA -0.583 56.683 57.345 -0.132 0.000 1.118 325 W CB 2.332 31.688 29.460 -0.173 0.000 1.457 325 W HN 0.383 nan 8.180 nan 0.000 0.573 326 D N 2.511 122.459 120.400 -0.754 0.000 2.402 326 D HA 0.078 4.683 4.640 -0.057 0.000 0.252 326 D C 0.405 176.422 176.300 -0.471 0.000 1.294 326 D CA -0.128 53.594 54.000 -0.465 0.000 0.948 326 D CB 1.772 42.325 40.800 -0.410 0.000 1.202 326 D HN 0.498 nan 8.370 nan 0.000 0.561 327 Q N 2.007 121.749 119.800 -0.097 0.000 2.172 327 Q HA -0.158 4.147 4.340 -0.057 0.000 0.200 327 Q C 0.909 176.931 176.000 0.038 0.000 0.964 327 Q CA 1.317 57.177 55.803 0.097 0.000 0.855 327 Q CB 0.498 29.328 28.738 0.155 0.000 0.918 327 Q HN 0.398 nan 8.270 nan 0.000 0.444 328 Q N 0.187 119.974 119.800 -0.021 0.000 2.079 328 Q HA -0.088 4.218 4.340 -0.057 0.000 0.200 328 Q C 1.845 177.825 176.000 -0.033 0.000 0.974 328 Q CA 1.170 56.968 55.803 -0.009 0.000 0.840 328 Q CB -0.053 28.675 28.738 -0.017 0.000 0.898 328 Q HN 0.352 nan 8.270 nan 0.000 0.430 329 L N -1.042 120.120 121.223 -0.102 0.000 2.209 329 L HA 0.038 4.344 4.340 -0.057 0.000 0.207 329 L C 1.316 178.118 176.870 -0.113 0.000 1.094 329 L CA 0.786 55.556 54.840 -0.117 0.000 0.790 329 L CB 0.163 42.119 42.059 -0.171 0.000 0.932 329 L HN 0.229 nan 8.230 nan 0.000 0.447 330 L N -1.986 119.148 121.223 -0.149 0.000 2.966 330 L HA 0.375 4.680 4.340 -0.057 0.000 0.262 330 L C 1.062 178.093 176.870 0.270 0.000 1.165 330 L CA 0.201 54.999 54.840 -0.069 0.000 0.978 330 L CB 0.590 42.334 42.059 -0.524 0.000 1.337 330 L HN 0.287 nan 8.230 nan 0.000 0.563 331 G N 0.707 109.673 108.800 0.277 0.000 2.525 331 G HA2 -0.325 3.601 3.960 -0.057 0.000 0.248 331 G HA3 -0.325 3.601 3.960 -0.057 0.000 0.248 331 G C -1.237 174.026 174.900 0.606 0.000 1.238 331 G CA 0.094 45.415 45.100 0.368 0.000 0.926 331 G HN 0.162 nan 8.290 nan 0.000 0.574 332 W N 3.210 124.659 121.300 0.249 0.000 2.330 332 W HA 0.566 5.188 4.660 -0.064 0.000 0.286 332 W C -2.068 174.482 176.519 0.051 0.000 1.019 332 W CA -2.083 55.329 57.345 0.112 0.000 1.485 332 W CB -0.164 29.326 29.460 0.049 0.000 1.457 332 W HN 0.684 nan 8.180 nan 0.000 0.359 333 P HA 0.294 nan 4.420 nan 0.000 0.274 333 P C 0.748 178.152 177.300 0.172 0.000 1.246 333 P CA 0.039 63.289 63.100 0.251 0.000 0.795 333 P CB 0.917 32.785 31.700 0.280 0.000 1.006 334 A N 1.009 123.877 122.820 0.080 0.000 2.019 334 A HA -0.128 4.158 4.320 -0.057 0.000 0.219 334 A C 2.080 179.680 177.584 0.026 0.000 1.164 334 A CA 1.613 53.656 52.037 0.010 0.000 0.644 334 A CB -1.326 17.668 19.000 -0.010 0.000 0.805 334 A HN 0.396 nan 8.150 nan 0.000 0.449 335 V N 0.010 119.954 119.914 0.050 0.000 2.759 335 V HA 0.022 4.107 4.120 -0.057 0.000 0.256 335 V C 0.679 176.804 176.094 0.052 0.000 1.080 335 V CA 0.855 63.162 62.300 0.011 0.000 1.101 335 V CB -0.404 31.443 31.823 0.039 0.000 0.698 335 V HN 0.460 nan 8.190 nan 0.000 0.477 336 L N 0.988 122.245 121.223 0.057 0.000 2.268 336 L HA 0.380 4.686 4.340 -0.057 0.000 0.289 336 L C 1.386 178.391 176.870 0.226 0.000 1.064 336 L CA -0.123 54.742 54.840 0.042 0.000 0.824 336 L CB 0.703 42.573 42.059 -0.315 0.000 1.202 336 L HN 0.154 nan 8.230 nan 0.000 0.433 337 R N 1.555 122.152 120.500 0.162 0.000 2.153 337 R HA 0.092 4.398 4.340 -0.057 0.000 0.218 337 R C 0.054 176.500 176.300 0.244 0.000 1.072 337 R CA 0.748 56.949 56.100 0.170 0.000 0.990 337 R CB 0.197 30.541 30.300 0.073 0.000 0.889 337 R HN 0.518 nan 8.270 nan 0.000 0.452 338 K N 0.767 121.239 120.400 0.119 0.000 2.426 338 K HA 0.416 4.701 4.320 -0.057 0.000 0.251 338 K C -1.118 175.315 176.600 -0.279 0.000 0.941 338 K CA -0.598 55.696 56.287 0.012 0.000 0.808 338 K CB 2.534 35.016 32.500 -0.030 0.000 1.265 338 K HN -0.115 nan 8.250 nan 0.000 0.432 339 L N 3.638 124.563 121.223 -0.497 0.000 2.294 339 L HA 0.442 4.748 4.340 -0.057 0.000 0.283 339 L C 0.938 177.606 176.870 -0.336 0.000 1.015 339 L CA -0.440 54.054 54.840 -0.577 0.000 0.831 339 L CB 1.161 42.721 42.059 -0.831 0.000 1.217 339 L HN 0.554 nan 8.230 nan 0.000 0.420 340 R N 2.341 122.692 120.500 -0.249 0.000 2.146 340 R HA 0.200 4.506 4.340 -0.057 0.000 0.206 340 R C -0.425 175.898 176.300 0.038 0.000 1.049 340 R CA 0.556 56.570 56.100 -0.144 0.000 1.029 340 R CB 0.564 30.710 30.300 -0.257 0.000 0.949 340 R HN 0.333 nan 8.270 nan 0.000 0.471 341 F N 1.762 121.605 119.950 -0.178 0.000 2.730 341 F HA 0.290 4.782 4.527 -0.058 0.000 0.335 341 F C -1.119 174.588 175.800 -0.154 0.000 1.212 341 F CA -0.890 56.955 58.000 -0.258 0.000 1.016 341 F CB 1.584 40.429 39.000 -0.259 0.000 1.290 341 F HN -0.102 nan 8.300 nan 0.000 0.495 342 T N 2.448 116.745 114.554 -0.427 0.000 2.906 342 T HA 0.872 5.187 4.350 -0.057 0.000 0.295 342 T C -0.244 174.214 174.700 -0.403 0.000 1.061 342 T CA -0.753 61.162 62.100 -0.308 0.000 1.000 342 T CB 1.646 70.435 68.868 -0.131 0.000 1.103 342 T HN 0.922 nan 8.240 nan 0.000 0.486 343 A N 1.715 124.349 122.820 -0.309 0.000 2.498 343 A HA 0.544 4.829 4.320 -0.057 0.000 0.239 343 A C 0.329 177.807 177.584 -0.176 0.000 1.068 343 A CA -0.503 51.371 52.037 -0.271 0.000 0.766 343 A CB -0.134 18.732 19.000 -0.224 0.000 1.003 343 A HN 0.876 nan 8.150 nan 0.000 0.497 344 V N 5.704 125.528 119.914 -0.151 0.000 2.461 344 V HA 0.282 4.367 4.120 -0.057 0.000 0.275 344 V C -1.222 174.874 176.094 0.004 0.000 1.047 344 V CA -0.887 61.396 62.300 -0.029 0.000 0.955 344 V CB 0.810 32.683 31.823 0.083 0.000 0.988 344 V HN 0.992 nan 8.190 nan 0.000 0.471 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.116 63.100 0.026 0.000 0.800 345 P CB 0.000 31.713 31.700 0.022 0.000 0.726