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 2h1l_1_O DATA FIRST_RESID 91 DATA SEQUENCE SPLSSSVPSQ KTYQGSYGFR LGFLHSGTAK SVTCTYSPAL NKMFCQLAKT DATA SEQUENCE CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE RCSDSDGLAP DATA SEQUENCE PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS DATA SEQUENCE SCMGGMNRRP ILTIITLEDS SGNLLGRNSF EVRVCACPGR DRRTEEENL 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.525 174.600 -0.125 0.000 1.055 91 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 91 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 92 P HA 0.588 nan 4.420 nan 0.000 0.281 92 P C 0.056 177.203 177.300 -0.255 0.000 1.249 92 P CA -0.698 62.245 63.100 -0.261 0.000 0.810 92 P CB 0.912 32.357 31.700 -0.424 0.000 1.008 93 L N 0.720 121.852 121.223 -0.153 0.000 2.543 93 L HA 0.413 4.753 4.340 0.000 0.000 0.231 93 L C 1.184 178.061 176.870 0.012 0.000 1.194 93 L CA -0.634 54.176 54.840 -0.049 0.000 0.823 93 L CB 0.392 42.451 42.059 0.001 0.000 1.374 93 L HN 0.622 nan 8.230 nan 0.000 0.507 94 S N -1.882 113.898 115.700 0.134 0.000 2.638 94 S HA 0.321 4.791 4.470 0.000 0.000 0.302 94 S C 0.412 175.115 174.600 0.171 0.000 1.096 94 S CA -0.059 58.313 58.200 0.287 0.000 0.953 94 S CB 1.771 65.142 63.200 0.285 0.000 1.107 94 S HN 0.634 nan 8.310 nan 0.000 0.503 95 S N 0.698 116.496 115.700 0.163 0.000 2.501 95 S HA 0.156 4.626 4.470 0.000 0.000 0.220 95 S C 0.963 175.599 174.600 0.059 0.000 0.997 95 S CA 0.301 58.556 58.200 0.092 0.000 0.919 95 S CB -0.781 62.465 63.200 0.078 0.000 0.778 95 S HN 1.147 nan 8.310 nan 0.000 0.523 96 S N 0.471 116.205 115.700 0.057 0.000 2.693 96 S HA 0.718 5.188 4.470 0.000 0.000 0.276 96 S C -0.542 174.081 174.600 0.039 0.000 1.192 96 S CA -0.705 57.516 58.200 0.034 0.000 0.994 96 S CB 1.573 64.784 63.200 0.018 0.000 1.012 96 S HN 0.281 nan 8.310 nan 0.000 0.550 97 V N 2.698 122.629 119.914 0.028 0.000 2.595 97 V HA 0.341 4.461 4.120 0.000 0.000 0.269 97 V C -2.324 173.782 176.094 0.020 0.000 0.982 97 V CA -1.220 61.097 62.300 0.028 0.000 0.873 97 V CB 0.873 32.712 31.823 0.027 0.000 1.051 97 V HN 0.991 nan 8.190 nan 0.000 0.466 98 P HA 0.094 nan 4.420 nan 0.000 0.263 98 P C 0.231 177.541 177.300 0.017 0.000 1.175 98 P CA 0.416 63.525 63.100 0.015 0.000 0.761 98 P CB 0.761 32.470 31.700 0.015 0.000 0.794 99 S N 1.580 117.290 115.700 0.017 0.000 2.617 99 S HA 0.184 4.654 4.470 0.000 0.000 0.269 99 S C 0.694 175.315 174.600 0.036 0.000 1.292 99 S CA -0.570 57.644 58.200 0.022 0.000 1.010 99 S CB 1.085 64.294 63.200 0.014 0.000 0.944 99 S HN 0.649 nan 8.310 nan 0.000 0.536 100 Q N -0.744 119.081 119.800 0.042 0.000 2.135 100 Q HA 0.272 4.612 4.340 0.000 0.000 0.222 100 Q C -0.757 175.290 176.000 0.078 0.000 0.808 100 Q CA -0.833 55.004 55.803 0.057 0.000 1.049 100 Q CB 0.130 28.891 28.738 0.039 0.000 1.168 100 Q HN 0.339 nan 8.270 nan 0.000 0.483 101 K N 2.198 122.644 120.400 0.077 0.000 2.447 101 K HA 0.106 4.426 4.320 0.000 0.000 0.281 101 K C -0.205 176.482 176.600 0.145 0.000 1.031 101 K CA 0.237 56.580 56.287 0.093 0.000 1.019 101 K CB 0.506 33.049 32.500 0.071 0.000 0.918 101 K HN 0.049 nan 8.250 nan 0.000 0.476 102 T N 3.996 118.637 114.554 0.145 0.000 2.754 102 T HA -0.030 4.320 4.350 0.000 0.000 0.282 102 T C -0.323 174.516 174.700 0.232 0.000 0.923 102 T CA 0.152 62.355 62.100 0.170 0.000 1.164 102 T CB -0.463 68.481 68.868 0.127 0.000 0.873 102 T HN 0.293 nan 8.240 nan 0.000 0.537 103 Y N 3.496 123.865 120.300 0.116 0.000 2.575 103 Y HA 0.269 4.819 4.550 0.000 0.000 0.326 103 Y C 1.169 177.168 175.900 0.165 0.000 0.979 103 Y CA -1.116 57.053 58.100 0.115 0.000 1.286 103 Y CB 0.540 39.059 38.460 0.099 0.000 1.093 103 Y HN 0.605 nan 8.280 nan 0.000 0.501 104 Q N 4.065 123.772 119.800 -0.156 0.000 2.170 104 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 104 Q C 1.084 176.889 176.000 -0.326 0.000 0.976 104 Q CA 1.106 56.835 55.803 -0.123 0.000 0.858 104 Q CB -0.020 28.679 28.738 -0.065 0.000 0.907 104 Q HN 1.036 nan 8.270 nan 0.000 0.433 105 G N -0.002 108.245 108.800 -0.922 0.000 2.760 105 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 105 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 105 G C 0.020 174.722 174.900 -0.330 0.000 1.359 105 G CA -0.196 44.376 45.100 -0.881 0.000 0.861 105 G HN 0.201 nan 8.290 nan 0.000 0.541 106 S N 0.022 115.572 115.700 -0.250 0.000 2.786 106 S HA 0.234 4.704 4.470 0.000 0.000 0.223 106 S C 0.566 174.792 174.600 -0.622 0.000 0.956 106 S CA 1.168 59.136 58.200 -0.386 0.000 0.961 106 S CB -0.228 62.704 63.200 -0.447 0.000 0.784 106 S HN 0.499 nan 8.310 nan 0.000 0.519 107 Y N -0.112 120.137 120.300 -0.084 0.000 2.672 107 Y HA 0.345 4.895 4.550 0.000 0.000 0.252 107 Y C 1.300 177.197 175.900 -0.005 0.000 1.132 107 Y CA -0.631 57.438 58.100 -0.050 0.000 1.228 107 Y CB 0.171 38.576 38.460 -0.091 0.000 1.310 107 Y HN 0.197 nan 8.280 nan 0.000 0.549 108 G N 1.577 110.425 108.800 0.080 0.000 2.372 108 G HA2 -0.348 3.612 3.960 0.000 0.000 0.297 108 G HA3 -0.348 3.612 3.960 0.000 0.000 0.297 108 G C -0.312 174.688 174.900 0.166 0.000 1.005 108 G CA -0.100 45.047 45.100 0.079 0.000 1.173 108 G HN 0.272 nan 8.290 nan 0.000 0.511 109 F N 1.629 121.568 119.950 -0.019 0.000 2.438 109 F HA 0.703 5.230 4.527 0.000 0.000 0.356 109 F C 0.856 176.666 175.800 0.016 0.000 1.099 109 F CA -0.858 57.136 58.000 -0.010 0.000 1.185 109 F CB 0.590 39.565 39.000 -0.042 0.000 1.115 109 F HN 0.397 nan 8.300 nan 0.000 0.526 110 R N 5.093 125.333 120.500 -0.434 0.000 2.817 110 R HA 0.673 5.013 4.340 0.000 0.000 0.268 110 R C -1.687 174.307 176.300 -0.510 0.000 1.027 110 R CA -1.199 54.666 56.100 -0.392 0.000 0.928 110 R CB 2.065 32.276 30.300 -0.148 0.000 1.228 110 R HN 0.575 nan 8.270 nan 0.000 0.469 111 L N 0.210 121.193 121.223 -0.400 0.000 2.362 111 L HA 0.725 5.065 4.340 0.000 0.000 0.271 111 L C 0.072 176.530 176.870 -0.687 0.000 1.002 111 L CA -0.803 53.743 54.840 -0.489 0.000 0.818 111 L CB 2.300 44.100 42.059 -0.431 0.000 1.298 111 L HN 0.792 nan 8.230 nan 0.000 0.420 112 G N 1.328 109.681 108.800 -0.745 0.000 2.519 112 G HA2 0.806 4.766 3.960 0.000 0.000 0.307 112 G HA3 0.806 4.766 3.960 0.000 0.000 0.307 112 G C -1.588 172.622 174.900 -1.150 0.000 1.266 112 G CA -0.280 44.376 45.100 -0.739 0.000 0.970 112 G HN 0.270 nan 8.290 nan 0.000 0.481 113 F N -0.775 118.996 119.950 -0.298 0.000 2.626 113 F HA 0.524 5.051 4.527 0.000 0.000 0.311 113 F C -0.564 175.048 175.800 -0.312 0.000 1.088 113 F CA -1.028 56.791 58.000 -0.300 0.000 0.949 113 F CB 1.904 40.628 39.000 -0.460 0.000 1.322 113 F HN 0.173 nan 8.300 nan 0.000 0.461 114 L N 2.825 124.055 121.223 0.011 0.000 2.319 114 L HA 0.258 4.598 4.340 0.000 0.000 0.280 114 L C 0.311 177.153 176.870 -0.048 0.000 1.099 114 L CA -0.300 54.508 54.840 -0.054 0.000 0.828 114 L CB -0.087 42.000 42.059 0.047 0.000 1.150 114 L HN 0.427 nan 8.230 nan 0.000 0.442 115 H N 2.723 121.879 119.070 0.143 0.000 2.998 115 H HA 0.116 4.672 4.556 0.000 0.000 0.241 115 H C 0.598 175.983 175.328 0.096 0.000 1.852 115 H CA -0.094 56.032 56.048 0.131 0.000 1.419 115 H CB 0.001 29.825 29.762 0.103 0.000 1.793 115 H HN 0.544 nan 8.280 nan 0.000 0.553 116 S N 1.570 117.370 115.700 0.167 0.000 2.881 116 S HA 0.114 4.585 4.470 0.000 0.000 0.228 116 S C 1.493 176.151 174.600 0.096 0.000 0.965 116 S CA 0.292 58.561 58.200 0.115 0.000 0.998 116 S CB -0.217 63.040 63.200 0.095 0.000 0.795 116 S HN 1.012 nan 8.310 nan 0.000 0.518 117 G N 1.870 110.737 108.800 0.112 0.000 2.641 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 117 G C 0.262 175.184 174.900 0.037 0.000 1.315 117 G CA 0.145 45.286 45.100 0.067 0.000 0.907 117 G HN 0.816 nan 8.290 nan 0.000 0.572 118 T N -2.507 112.050 114.554 0.006 0.000 3.415 118 T HA 0.781 5.131 4.350 0.000 0.000 0.282 118 T C 0.905 175.589 174.700 -0.027 0.000 1.007 118 T CA 1.033 63.116 62.100 -0.028 0.000 0.958 118 T CB 0.296 69.132 68.868 -0.053 0.000 1.171 118 T HN 2.079 nan 8.240 nan 0.000 0.500 119 A N 2.099 124.914 122.820 -0.008 0.000 2.262 119 A HA 0.600 4.920 4.320 0.000 0.000 0.275 119 A C 1.386 178.963 177.584 -0.012 0.000 1.402 119 A CA -0.094 51.940 52.037 -0.006 0.000 0.817 119 A CB 0.330 19.333 19.000 0.006 0.000 1.271 119 A HN 0.375 nan 8.150 nan 0.000 0.520 120 K N -0.661 119.736 120.400 -0.006 0.000 2.287 120 K HA 0.068 4.388 4.320 0.000 0.000 0.199 120 K C 1.730 178.332 176.600 0.004 0.000 1.061 120 K CA 1.190 57.474 56.287 -0.006 0.000 0.976 120 K CB 0.012 32.509 32.500 -0.005 0.000 0.898 120 K HN 0.616 nan 8.250 nan 0.000 0.492 121 S N 0.482 116.187 115.700 0.009 0.000 2.754 121 S HA 0.101 4.571 4.470 0.000 0.000 0.223 121 S C 0.554 175.167 174.600 0.021 0.000 0.951 121 S CA -0.605 57.604 58.200 0.015 0.000 0.954 121 S CB -0.820 62.389 63.200 0.015 0.000 0.780 121 S HN -0.121 nan 8.310 nan 0.000 0.509 122 V N 1.943 121.870 119.914 0.021 0.000 3.032 122 V HA 0.057 4.177 4.120 0.000 0.000 0.307 122 V C 1.430 177.549 176.094 0.042 0.000 1.097 122 V CA 0.563 62.882 62.300 0.032 0.000 1.191 122 V CB 0.730 32.571 31.823 0.030 0.000 0.964 122 V HN 0.530 nan 8.190 nan 0.000 0.494 123 T N 0.801 115.386 114.554 0.051 0.000 3.026 123 T HA 0.146 4.496 4.350 0.000 0.000 0.245 123 T C 0.108 174.856 174.700 0.080 0.000 1.004 123 T CA 0.528 62.662 62.100 0.058 0.000 1.069 123 T CB 0.429 69.324 68.868 0.045 0.000 1.005 123 T HN 0.741 nan 8.240 nan 0.000 0.472 124 C N 1.711 121.064 119.300 0.089 0.000 2.931 124 C HA 0.728 5.188 4.460 0.000 0.000 0.370 124 C C -0.841 174.225 174.990 0.126 0.000 1.071 124 C CA -0.314 58.773 59.018 0.115 0.000 1.266 124 C CB 0.771 28.582 27.740 0.118 0.000 1.691 124 C HN 0.354 nan 8.230 nan 0.000 0.511 125 T N 3.560 118.210 114.554 0.161 0.000 2.883 125 T HA 0.681 5.031 4.350 0.000 0.000 0.301 125 T C -1.939 172.907 174.700 0.242 0.000 1.158 125 T CA -0.229 61.981 62.100 0.184 0.000 1.007 125 T CB 1.678 70.632 68.868 0.143 0.000 1.186 125 T HN 0.926 nan 8.240 nan 0.000 0.499 126 Y N 1.772 122.125 120.300 0.088 0.000 2.446 126 Y HA 0.679 5.229 4.550 0.000 0.000 0.345 126 Y C -0.405 175.579 175.900 0.140 0.000 0.984 126 Y CA -0.730 57.379 58.100 0.015 0.000 1.058 126 Y CB 2.215 40.589 38.460 -0.143 0.000 1.220 126 Y HN 0.566 nan 8.280 nan 0.000 0.455 127 S N 7.632 122.912 115.700 -0.700 0.000 2.528 127 S HA 0.369 4.839 4.470 0.000 0.000 0.303 127 S C -2.176 172.007 174.600 -0.695 0.000 1.123 127 S CA -1.749 56.201 58.200 -0.416 0.000 1.138 127 S CB 0.731 63.906 63.200 -0.041 0.000 0.984 127 S HN 0.649 nan 8.310 nan 0.000 0.474 128 P HA -0.136 nan 4.420 nan 0.000 0.217 128 P C 1.222 178.518 177.300 -0.007 0.000 1.148 128 P CA 1.372 64.494 63.100 0.037 0.000 0.834 128 P CB 0.182 32.019 31.700 0.228 0.000 0.783 129 A N -1.808 120.986 122.820 -0.045 0.000 1.970 129 A HA -0.051 4.269 4.320 0.000 0.000 0.216 129 A C 1.824 179.396 177.584 -0.021 0.000 1.170 129 A CA 1.281 53.310 52.037 -0.013 0.000 0.645 129 A CB -1.047 17.948 19.000 -0.009 0.000 0.816 129 A HN 0.111 nan 8.150 nan 0.000 0.447 130 L N -0.743 120.441 121.223 -0.066 0.000 2.616 130 L HA 0.242 4.582 4.340 0.000 0.000 0.229 130 L C 0.902 177.723 176.870 -0.082 0.000 1.110 130 L CA 0.653 55.467 54.840 -0.044 0.000 0.884 130 L CB -0.776 41.289 42.059 0.012 0.000 1.115 130 L HN 0.652 nan 8.230 nan 0.000 0.481 131 N N 0.514 119.113 118.700 -0.168 0.000 2.735 131 N HA -0.266 4.474 4.740 0.000 0.000 0.248 131 N C 0.178 175.651 175.510 -0.062 0.000 1.083 131 N CA 0.413 53.444 53.050 -0.032 0.000 0.703 131 N CB -0.381 38.197 38.487 0.153 0.000 1.005 131 N HN 0.289 nan 8.380 nan 0.000 0.550 132 K N 1.050 121.257 120.400 -0.322 0.000 2.292 132 K HA 0.358 4.678 4.320 0.000 0.000 0.257 132 K C -0.558 175.770 176.600 -0.454 0.000 0.940 132 K CA -0.680 55.383 56.287 -0.373 0.000 0.811 132 K CB 1.128 33.316 32.500 -0.520 0.000 1.120 132 K HN 0.178 nan 8.250 nan 0.000 0.428 133 M N 6.309 125.732 119.600 -0.295 0.000 2.055 133 M HA 0.305 4.786 4.480 0.000 0.000 0.346 133 M C -1.636 174.517 176.300 -0.245 0.000 1.074 133 M CA -0.635 54.568 55.300 -0.161 0.000 1.009 133 M CB 0.173 32.718 32.600 -0.093 0.000 1.423 133 M HN 0.475 nan 8.290 nan 0.000 0.410 134 F N 4.655 124.584 119.950 -0.036 0.000 2.438 134 F HA 0.458 4.985 4.527 0.000 0.000 0.356 134 F C 0.753 176.546 175.800 -0.011 0.000 1.099 134 F CA -0.404 57.576 58.000 -0.033 0.000 1.185 134 F CB 0.431 39.413 39.000 -0.029 0.000 1.115 134 F HN 0.686 nan 8.300 nan 0.000 0.526 135 C N 1.525 120.902 119.300 0.129 0.000 3.336 135 C HA 0.641 5.101 4.460 0.000 0.000 0.339 135 C C -0.873 174.173 174.990 0.093 0.000 1.468 135 C CA -0.980 58.105 59.018 0.111 0.000 1.287 135 C CB 1.488 29.294 27.740 0.109 0.000 1.682 135 C HN 0.804 nan 8.230 nan 0.000 0.451 136 Q N 0.316 120.174 119.800 0.098 0.000 2.180 136 Q HA 0.564 4.904 4.340 0.000 0.000 0.241 136 Q C -0.684 175.379 176.000 0.105 0.000 0.970 136 Q CA -0.671 55.185 55.803 0.089 0.000 0.919 136 Q CB 1.622 30.404 28.738 0.075 0.000 1.222 136 Q HN 0.705 nan 8.270 nan 0.000 0.482 137 L N 0.569 121.849 121.223 0.094 0.000 2.439 137 L HA 0.274 4.614 4.340 0.000 0.000 0.269 137 L C 0.412 177.330 176.870 0.080 0.000 1.179 137 L CA 1.211 56.110 54.840 0.098 0.000 0.828 137 L CB 0.488 42.595 42.059 0.081 0.000 1.106 137 L HN 0.876 nan 8.230 nan 0.000 0.467 138 A N 1.909 124.778 122.820 0.083 0.000 2.869 138 A HA -0.225 4.095 4.320 0.000 0.000 0.272 138 A C 0.586 178.211 177.584 0.068 0.000 1.332 138 A CA 1.526 53.598 52.037 0.058 0.000 0.939 138 A CB -2.124 16.880 19.000 0.008 0.000 1.018 138 A HN 0.627 nan 8.150 nan 0.000 0.696 139 K N 0.509 120.965 120.400 0.095 0.000 2.098 139 K HA 0.477 4.797 4.320 0.000 0.000 0.258 139 K C 0.287 176.943 176.600 0.094 0.000 0.973 139 K CA -0.202 56.131 56.287 0.077 0.000 0.898 139 K CB 0.694 33.239 32.500 0.076 0.000 1.057 139 K HN 0.297 nan 8.250 nan 0.000 0.447 140 T N 1.281 115.854 114.554 0.032 0.000 2.928 140 T HA 0.070 4.421 4.350 0.000 0.000 0.305 140 T C -0.034 174.699 174.700 0.055 0.000 1.035 140 T CA 0.082 62.176 62.100 -0.010 0.000 1.145 140 T CB -0.117 68.628 68.868 -0.205 0.000 0.963 140 T HN 0.460 nan 8.240 nan 0.000 0.545 141 C N 6.982 126.370 119.300 0.146 0.000 2.534 141 C HA 0.359 4.819 4.460 0.000 0.000 0.309 141 C C -2.231 172.916 174.990 0.262 0.000 1.072 141 C CA -1.750 57.407 59.018 0.232 0.000 1.441 141 C CB 0.609 28.584 27.740 0.393 0.000 1.906 141 C HN 0.650 nan 8.230 nan 0.000 0.429 142 P HA 0.192 nan 4.420 nan 0.000 0.271 142 P C -0.707 176.722 177.300 0.215 0.000 1.233 142 P CA 0.496 63.751 63.100 0.258 0.000 0.764 142 P CB 1.047 32.878 31.700 0.218 0.000 0.825 143 V N 5.289 125.288 119.914 0.142 0.000 2.378 143 V HA 0.237 4.357 4.120 0.000 0.000 0.288 143 V C 0.468 176.515 176.094 -0.077 0.000 1.016 143 V CA -0.541 61.815 62.300 0.093 0.000 0.840 143 V CB 1.395 33.398 31.823 0.299 0.000 0.994 143 V HN 0.474 nan 8.190 nan 0.000 0.431 144 Q N 4.055 123.729 119.800 -0.211 0.000 2.230 144 Q HA 0.619 4.959 4.340 0.000 0.000 0.248 144 Q C -1.384 174.523 176.000 -0.156 0.000 0.915 144 Q CA -0.879 54.818 55.803 -0.176 0.000 0.900 144 Q CB 2.083 30.775 28.738 -0.076 0.000 1.229 144 Q HN 0.461 nan 8.270 nan 0.000 0.439 145 L N 2.246 123.376 121.223 -0.155 0.000 2.283 145 L HA 0.294 4.634 4.340 0.000 0.000 0.281 145 L C -1.285 175.508 176.870 -0.129 0.000 1.033 145 L CA 0.002 54.831 54.840 -0.020 0.000 0.848 145 L CB 0.219 42.423 42.059 0.242 0.000 1.226 145 L HN 0.541 nan 8.230 nan 0.000 0.429 146 W N 4.382 125.605 121.300 -0.129 0.000 2.295 146 W HA 0.576 5.236 4.660 0.000 0.000 0.333 146 W C -0.050 176.469 176.519 -0.001 0.000 0.990 146 W CA -0.589 56.712 57.345 -0.073 0.000 1.453 146 W CB 1.244 30.620 29.460 -0.138 0.000 1.263 146 W HN 0.188 nan 8.180 nan 0.000 0.380 147 V N 5.048 125.080 119.914 0.198 0.000 2.483 147 V HA 0.264 4.384 4.120 0.000 0.000 0.295 147 V C 0.673 176.865 176.094 0.164 0.000 1.035 147 V CA -0.256 62.164 62.300 0.199 0.000 0.896 147 V CB 1.582 33.488 31.823 0.137 0.000 0.986 147 V HN 0.495 nan 8.190 nan 0.000 0.447 148 D N 3.055 123.548 120.400 0.156 0.000 2.077 148 D HA -0.033 4.607 4.640 0.000 0.000 0.197 148 D C 0.756 177.125 176.300 0.115 0.000 0.983 148 D CA 1.728 55.801 54.000 0.123 0.000 0.841 148 D CB -0.011 40.844 40.800 0.091 0.000 0.992 148 D HN 0.695 nan 8.370 nan 0.000 0.450 149 S N 0.965 116.749 115.700 0.140 0.000 2.448 149 S HA 0.302 4.773 4.470 0.000 0.000 0.320 149 S C 0.124 174.843 174.600 0.199 0.000 1.071 149 S CA -0.882 57.408 58.200 0.149 0.000 1.113 149 S CB 0.977 64.255 63.200 0.129 0.000 0.972 149 S HN 0.184 nan 8.310 nan 0.000 0.465 150 T N 2.204 116.840 114.554 0.136 0.000 2.656 150 T HA 0.133 4.483 4.350 0.000 0.000 0.263 150 T C -2.215 172.529 174.700 0.074 0.000 1.017 150 T CA -0.665 61.510 62.100 0.124 0.000 1.216 150 T CB -1.017 67.917 68.868 0.110 0.000 0.989 150 T HN 0.394 nan 8.240 nan 0.000 0.507 151 P HA 0.204 nan 4.420 nan 0.000 0.271 151 P C -1.859 175.346 177.300 -0.159 0.000 1.238 151 P CA -1.257 61.545 63.100 -0.498 0.000 0.794 151 P CB -0.291 30.814 31.700 -0.991 0.000 0.959 152 P HA 0.149 nan 4.420 nan 0.000 0.271 152 P C -2.439 174.844 177.300 -0.027 0.000 1.244 152 P CA -1.061 62.017 63.100 -0.038 0.000 0.793 152 P CB -0.849 30.841 31.700 -0.016 0.000 0.984 153 P HA 0.069 nan 4.420 nan 0.000 0.274 153 P C 0.831 178.122 177.300 -0.015 0.000 1.246 153 P CA 0.512 63.608 63.100 -0.006 0.000 0.795 153 P CB 0.133 31.825 31.700 -0.013 0.000 1.006 154 G N -0.151 108.639 108.800 -0.016 0.000 2.267 154 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 154 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 154 G C 0.433 175.319 174.900 -0.023 0.000 0.998 154 G CA 0.559 45.646 45.100 -0.022 0.000 0.620 154 G HN 0.715 nan 8.290 nan 0.000 0.529 155 T N 1.370 115.912 114.554 -0.021 0.000 2.939 155 T HA 0.452 4.802 4.350 0.000 0.000 0.319 155 T C 0.723 175.418 174.700 -0.008 0.000 1.082 155 T CA 0.602 62.671 62.100 -0.052 0.000 1.133 155 T CB 0.697 69.494 68.868 -0.117 0.000 1.019 155 T HN 0.585 nan 8.240 nan 0.000 0.548 156 R N 0.773 121.244 120.500 -0.048 0.000 2.854 156 R HA 0.669 5.009 4.340 0.000 0.000 0.271 156 R C -1.326 174.950 176.300 -0.039 0.000 0.994 156 R CA -0.837 55.249 56.100 -0.023 0.000 0.945 156 R CB 1.817 32.099 30.300 -0.032 0.000 1.194 156 R HN 0.367 nan 8.270 nan 0.000 0.476 157 V N 2.078 122.000 119.914 0.013 0.000 2.334 157 V HA 0.431 4.552 4.120 0.000 0.000 0.281 157 V C -0.189 175.956 176.094 0.084 0.000 1.016 157 V CA -0.685 61.646 62.300 0.052 0.000 0.832 157 V CB 1.134 33.037 31.823 0.134 0.000 0.999 157 V HN 0.561 nan 8.190 nan 0.000 0.439 158 R N 3.509 124.052 120.500 0.072 0.000 2.368 158 R HA 0.785 5.125 4.340 0.000 0.000 0.302 158 R C -0.352 176.010 176.300 0.104 0.000 1.002 158 R CA -0.276 55.866 56.100 0.070 0.000 0.929 158 R CB 1.446 31.768 30.300 0.036 0.000 1.073 158 R HN 0.782 nan 8.270 nan 0.000 0.464 159 A N 5.500 128.358 122.820 0.063 0.000 2.319 159 A HA 0.530 4.850 4.320 0.000 0.000 0.310 159 A C -0.986 176.580 177.584 -0.030 0.000 1.152 159 A CA -0.722 51.301 52.037 -0.023 0.000 0.783 159 A CB 1.130 19.983 19.000 -0.245 0.000 1.184 159 A HN 0.808 nan 8.150 nan 0.000 0.474 160 M N 2.961 122.543 119.600 -0.029 0.000 2.446 160 M HA 0.715 5.195 4.480 0.000 0.000 0.294 160 M C -0.952 175.312 176.300 -0.060 0.000 1.158 160 M CA -0.475 54.817 55.300 -0.013 0.000 0.899 160 M CB 2.026 34.635 32.600 0.015 0.000 1.687 160 M HN 0.849 nan 8.290 nan 0.000 0.455 161 A N 5.062 127.842 122.820 -0.067 0.000 2.324 161 A HA 0.903 5.223 4.320 0.000 0.000 0.330 161 A C -0.923 176.547 177.584 -0.190 0.000 1.165 161 A CA -0.734 51.229 52.037 -0.124 0.000 0.813 161 A CB 0.681 19.622 19.000 -0.099 0.000 1.197 161 A HN 0.958 nan 8.150 nan 0.000 0.484 162 I N -2.278 118.155 120.570 -0.228 0.000 3.095 162 I HA 0.634 4.804 4.170 0.000 0.000 0.310 162 I C -1.646 174.309 176.117 -0.271 0.000 1.196 162 I CA -1.156 59.989 61.300 -0.258 0.000 0.985 162 I CB 1.711 39.652 38.000 -0.098 0.000 1.250 162 I HN 0.499 nan 8.210 nan 0.000 0.446 163 Y N 2.208 122.510 120.300 0.005 0.000 2.336 163 Y HA 0.303 4.853 4.550 0.000 0.000 0.335 163 Y C 1.461 177.371 175.900 0.017 0.000 1.046 163 Y CA -0.389 57.721 58.100 0.015 0.000 1.198 163 Y CB 1.294 39.785 38.460 0.052 0.000 1.182 163 Y HN 0.648 nan 8.280 nan 0.000 0.502 164 K N 1.989 122.485 120.400 0.160 0.000 2.103 164 K HA -0.163 4.157 4.320 0.000 0.000 0.207 164 K C -0.072 176.582 176.600 0.089 0.000 1.048 164 K CA 1.169 57.508 56.287 0.086 0.000 0.930 164 K CB 0.125 32.656 32.500 0.053 0.000 0.716 164 K HN 0.716 nan 8.250 nan 0.000 0.444 165 Q N 1.061 120.936 119.800 0.125 0.000 2.293 165 Q HA 0.006 4.346 4.340 0.000 0.000 0.263 165 Q C 1.042 177.058 176.000 0.027 0.000 1.002 165 Q CA -0.062 55.785 55.803 0.075 0.000 0.910 165 Q CB 1.506 30.314 28.738 0.116 0.000 1.185 165 Q HN 0.365 nan 8.270 nan 0.000 0.401 166 S N 2.551 118.242 115.700 -0.016 0.000 2.380 166 S HA -0.291 4.179 4.470 0.000 0.000 0.229 166 S C 1.604 176.144 174.600 -0.101 0.000 1.043 166 S CA 1.529 59.709 58.200 -0.034 0.000 1.038 166 S CB -0.198 62.982 63.200 -0.033 0.000 0.872 166 S HN 0.756 nan 8.310 nan 0.000 0.456 167 Q N 1.415 121.073 119.800 -0.236 0.000 2.364 167 Q HA -0.160 4.180 4.340 0.000 0.000 0.209 167 Q C 0.490 176.184 176.000 -0.511 0.000 0.977 167 Q CA 1.754 57.310 55.803 -0.411 0.000 0.885 167 Q CB -0.765 27.627 28.738 -0.577 0.000 0.941 167 Q HN 0.939 nan 8.270 nan 0.000 0.464 168 H N -1.516 117.545 119.070 -0.014 0.000 2.916 168 H HA 0.332 4.888 4.556 0.000 0.000 0.262 168 H C 1.377 176.764 175.328 0.098 0.000 1.178 168 H CA -0.173 55.857 56.048 -0.030 0.000 1.090 168 H CB 0.476 30.122 29.762 -0.193 0.000 1.657 168 H HN 0.017 nan 8.280 nan 0.000 0.601 169 M N 0.996 120.687 119.600 0.153 0.000 2.117 169 M HA -0.149 4.331 4.480 0.000 0.000 0.262 169 M C 2.049 178.436 176.300 0.146 0.000 1.065 169 M CA 1.985 57.383 55.300 0.163 0.000 1.114 169 M CB 0.086 32.735 32.600 0.082 0.000 1.361 169 M HN 0.410 nan 8.290 nan 0.000 0.408 170 T N -2.036 112.580 114.554 0.103 0.000 3.025 170 T HA -0.086 4.264 4.350 0.000 0.000 0.270 170 T C 0.649 175.415 174.700 0.111 0.000 1.126 170 T CA 0.401 62.554 62.100 0.088 0.000 1.105 170 T CB -0.521 68.383 68.868 0.060 0.000 0.884 170 T HN 0.465 nan 8.240 nan 0.000 0.522 171 E N 1.185 121.487 120.200 0.170 0.000 2.316 171 E HA 0.323 4.673 4.350 0.000 0.000 0.275 171 E C -0.640 176.093 176.600 0.221 0.000 1.029 171 E CA -0.544 55.970 56.400 0.190 0.000 0.871 171 E CB 0.949 30.770 29.700 0.202 0.000 1.022 171 E HN 0.114 nan 8.360 nan 0.000 0.418 172 V N 4.544 124.520 119.914 0.102 0.000 2.637 172 V HA 0.006 4.127 4.120 0.000 0.000 0.296 172 V C 0.152 176.222 176.094 -0.040 0.000 1.046 172 V CA -0.331 61.961 62.300 -0.013 0.000 1.066 172 V CB 1.289 33.052 31.823 -0.100 0.000 0.968 172 V HN 0.441 nan 8.190 nan 0.000 0.483 173 V N 7.577 127.350 119.914 -0.235 0.000 2.368 173 V HA 0.453 4.573 4.120 0.000 0.000 0.266 173 V C 0.487 176.452 176.094 -0.215 0.000 1.045 173 V CA -0.185 61.912 62.300 -0.339 0.000 0.899 173 V CB 0.230 31.733 31.823 -0.533 0.000 1.006 173 V HN 1.054 nan 8.190 nan 0.000 0.470 174 R N 4.208 124.644 120.500 -0.107 0.000 3.003 174 R HA 0.716 5.057 4.340 0.000 0.000 0.251 174 R C -0.714 175.605 176.300 0.031 0.000 1.265 174 R CA -1.268 54.790 56.100 -0.070 0.000 1.026 174 R CB 1.712 31.921 30.300 -0.153 0.000 1.307 174 R HN 0.348 nan 8.270 nan 0.000 0.475 175 R N 0.235 120.769 120.500 0.057 0.000 2.531 175 R HA 0.251 4.591 4.340 0.000 0.000 0.273 175 R C 0.412 176.756 176.300 0.074 0.000 1.070 175 R CA -0.412 55.741 56.100 0.088 0.000 1.112 175 R CB 0.733 31.089 30.300 0.094 0.000 1.049 175 R HN 0.771 nan 8.270 nan 0.000 0.508 176 C N 1.377 120.726 119.300 0.082 0.000 2.745 176 C HA 0.136 4.596 4.460 0.000 0.000 0.387 176 C C -1.082 173.937 174.990 0.048 0.000 1.312 176 C CA -1.362 57.680 59.018 0.039 0.000 2.204 176 C CB 0.271 27.998 27.740 -0.022 0.000 2.686 176 C HN 0.629 nan 8.230 nan 0.000 0.705 177 P HA -0.182 nan 4.420 nan 0.000 0.216 177 P C 1.654 179.010 177.300 0.093 0.000 1.153 177 P CA 2.145 65.276 63.100 0.052 0.000 0.858 177 P CB -0.394 31.328 31.700 0.038 0.000 0.789 178 H N -1.048 118.021 119.070 -0.002 0.000 2.276 178 H HA -0.118 4.438 4.556 0.000 0.000 0.301 178 H C 1.923 177.320 175.328 0.116 0.000 1.073 178 H CA 1.555 57.616 56.048 0.022 0.000 1.311 178 H CB -0.646 29.094 29.762 -0.036 0.000 1.379 178 H HN 0.222 nan 8.280 nan 0.000 0.494 179 H N 0.105 119.025 119.070 -0.250 0.000 2.460 179 H HA -0.142 4.414 4.556 0.000 0.000 0.297 179 H C 1.925 177.154 175.328 -0.164 0.000 1.103 179 H CA 1.162 57.035 56.048 -0.292 0.000 1.292 179 H CB 0.142 29.837 29.762 -0.111 0.000 1.376 179 H HN 0.673 nan 8.280 nan 0.000 0.531 180 E N 0.957 121.181 120.200 0.041 0.000 2.494 180 E HA -0.031 4.319 4.350 0.000 0.000 0.193 180 E C 1.453 178.053 176.600 -0.000 0.000 1.074 180 E CA 0.138 56.549 56.400 0.018 0.000 0.867 180 E CB 0.279 30.000 29.700 0.035 0.000 0.924 180 E HN 0.365 nan 8.360 nan 0.000 0.502 181 R N -0.414 120.076 120.500 -0.017 0.000 2.404 181 R HA 0.264 4.604 4.340 0.000 0.000 0.237 181 R C 0.067 176.355 176.300 -0.021 0.000 0.907 181 R CA -0.314 55.786 56.100 0.001 0.000 1.063 181 R CB 0.373 30.700 30.300 0.046 0.000 1.134 181 R HN 0.152 nan 8.270 nan 0.000 0.529 182 C N 0.895 120.148 119.300 -0.077 0.000 2.705 182 C HA 0.067 4.527 4.460 0.000 0.000 0.382 182 C C 1.685 176.650 174.990 -0.043 0.000 1.322 182 C CA 0.047 59.019 59.018 -0.077 0.000 2.290 182 C CB 1.057 28.710 27.740 -0.146 0.000 2.650 182 C HN 0.373 nan 8.230 nan 0.000 0.695 183 S N 0.696 116.380 115.700 -0.028 0.000 2.685 183 S HA 0.007 4.477 4.470 0.000 0.000 0.240 183 S C 0.582 175.166 174.600 -0.028 0.000 0.967 183 S CA -0.021 58.168 58.200 -0.019 0.000 1.009 183 S CB -0.579 62.619 63.200 -0.004 0.000 0.776 183 S HN 0.890 nan 8.310 nan 0.000 0.467 184 D N 0.799 121.171 120.400 -0.047 0.000 2.344 184 D HA 0.039 4.679 4.640 0.000 0.000 0.242 184 D C 0.421 176.693 176.300 -0.046 0.000 1.159 184 D CA -0.076 53.894 54.000 -0.050 0.000 0.859 184 D CB -0.185 40.567 40.800 -0.080 0.000 0.925 184 D HN 0.120 nan 8.370 nan 0.000 0.510 185 S N 1.106 116.782 115.700 -0.040 0.000 2.465 185 S HA -0.026 4.444 4.470 0.000 0.000 0.280 185 S C 1.116 175.698 174.600 -0.030 0.000 1.232 185 S CA -0.554 57.621 58.200 -0.042 0.000 1.066 185 S CB 0.412 63.591 63.200 -0.036 0.000 0.929 185 S HN 0.353 nan 8.310 nan 0.000 0.494 186 D N 3.928 124.309 120.400 -0.032 0.000 2.363 186 D HA 0.081 4.721 4.640 0.000 0.000 0.226 186 D C 1.362 177.660 176.300 -0.003 0.000 1.020 186 D CA 0.812 54.806 54.000 -0.009 0.000 0.892 186 D CB -0.314 40.490 40.800 0.006 0.000 0.900 186 D HN 0.893 nan 8.370 nan 0.000 0.531 187 G N 0.816 109.606 108.800 -0.015 0.000 2.317 187 G HA2 -0.318 3.642 3.960 0.000 0.000 0.227 187 G HA3 -0.318 3.642 3.960 0.000 0.000 0.227 187 G C 1.059 175.960 174.900 0.001 0.000 1.042 187 G CA 0.356 45.453 45.100 -0.006 0.000 0.623 187 G HN 0.390 nan 8.290 nan 0.000 0.509 188 L N 0.793 122.027 121.223 0.019 0.000 2.189 188 L HA 0.574 4.915 4.340 0.000 0.000 0.199 188 L C 2.015 178.883 176.870 -0.002 0.000 1.074 188 L CA 0.820 55.709 54.840 0.082 0.000 0.783 188 L CB -0.495 41.675 42.059 0.184 0.000 0.955 188 L HN 0.453 nan 8.230 nan 0.000 0.460 189 A N 0.769 123.440 122.820 -0.248 0.000 2.409 189 A HA 0.428 4.748 4.320 0.000 0.000 0.262 189 A C -2.302 175.004 177.584 -0.464 0.000 1.113 189 A CA -1.072 50.395 52.037 -0.949 0.000 0.790 189 A CB -0.357 18.062 19.000 -0.969 0.000 1.046 189 A HN -0.024 nan 8.150 nan 0.000 0.496 190 P HA 0.133 nan 4.420 nan 0.000 0.272 190 P C -1.766 175.494 177.300 -0.067 0.000 1.223 190 P CA -1.132 61.907 63.100 -0.101 0.000 0.784 190 P CB 0.329 32.076 31.700 0.079 0.000 0.923 191 P HA -0.152 nan 4.420 nan 0.000 0.223 191 P C 0.180 177.476 177.300 -0.006 0.000 1.144 191 P CA 1.490 64.573 63.100 -0.028 0.000 0.783 191 P CB 0.117 31.807 31.700 -0.018 0.000 0.771 192 Q N -1.723 118.076 119.800 -0.002 0.000 2.175 192 Q HA 0.178 4.518 4.340 0.000 0.000 0.225 192 Q C 0.151 176.146 176.000 -0.009 0.000 0.837 192 Q CA -0.062 55.753 55.803 0.020 0.000 1.032 192 Q CB -0.559 28.221 28.738 0.069 0.000 1.137 192 Q HN 0.364 nan 8.270 nan 0.000 0.483 193 H N 1.194 120.251 119.070 -0.021 0.000 2.640 193 H HA 0.156 4.713 4.556 0.000 0.000 0.297 193 H C 0.659 175.995 175.328 0.013 0.000 1.073 193 H CA -0.295 55.747 56.048 -0.011 0.000 1.305 193 H CB 1.294 30.934 29.762 -0.204 0.000 1.404 193 H HN 0.244 nan 8.280 nan 0.000 0.459 194 L N 4.453 125.758 121.223 0.137 0.000 1.921 194 L HA -0.084 4.256 4.340 0.000 0.000 0.219 194 L C 0.615 177.520 176.870 0.059 0.000 1.081 194 L CA 1.475 56.381 54.840 0.109 0.000 0.771 194 L CB 0.029 42.151 42.059 0.104 0.000 0.888 194 L HN 0.496 nan 8.230 nan 0.000 0.433 195 I N 0.286 120.854 120.570 -0.004 0.000 2.634 195 I HA 0.019 4.189 4.170 0.000 0.000 0.284 195 I C 0.309 176.423 176.117 -0.004 0.000 1.124 195 I CA 0.409 61.582 61.300 -0.212 0.000 1.417 195 I CB 0.582 38.386 38.000 -0.327 0.000 1.396 195 I HN 0.330 nan 8.210 nan 0.000 0.571 196 R N 3.423 123.926 120.500 0.005 0.000 2.817 196 R HA 0.763 5.103 4.340 0.000 0.000 0.268 196 R C -1.682 174.815 176.300 0.328 0.000 1.027 196 R CA -0.909 55.334 56.100 0.238 0.000 0.928 196 R CB 2.566 32.951 30.300 0.142 0.000 1.228 196 R HN 0.306 nan 8.270 nan 0.000 0.469 197 V N 1.094 121.200 119.914 0.321 0.000 2.487 197 V HA 0.300 4.420 4.120 0.000 0.000 0.298 197 V C -0.543 175.634 176.094 0.138 0.000 1.028 197 V CA -0.668 61.756 62.300 0.206 0.000 0.860 197 V CB 1.650 33.523 31.823 0.082 0.000 0.991 197 V HN 0.678 nan 8.190 nan 0.000 0.427 198 E N 3.047 123.315 120.200 0.113 0.000 2.166 198 E HA 0.549 4.899 4.350 0.000 0.000 0.275 198 E C 0.679 177.329 176.600 0.084 0.000 0.941 198 E CA 0.237 56.700 56.400 0.105 0.000 0.784 198 E CB 1.515 31.285 29.700 0.116 0.000 1.115 198 E HN 1.070 nan 8.360 nan 0.000 0.399 199 G N 4.226 113.060 108.800 0.055 0.000 2.256 199 G HA2 -0.238 3.722 3.960 0.000 0.000 0.272 199 G HA3 -0.238 3.722 3.960 0.000 0.000 0.272 199 G C -0.414 174.470 174.900 -0.026 0.000 1.076 199 G CA 0.304 45.419 45.100 0.025 0.000 0.882 199 G HN 0.508 nan 8.290 nan 0.000 0.497 200 N N -0.276 118.406 118.700 -0.030 0.000 2.621 200 N HA 0.245 4.985 4.740 0.000 0.000 0.271 200 N C 1.374 176.854 175.510 -0.051 0.000 1.181 200 N CA -0.627 52.386 53.050 -0.062 0.000 0.805 200 N CB 0.844 39.276 38.487 -0.092 0.000 1.351 200 N HN 0.068 nan 8.380 nan 0.000 0.539 201 L N 1.558 122.755 121.223 -0.044 0.000 2.349 201 L HA -0.027 4.313 4.340 0.000 0.000 0.220 201 L C 1.370 178.211 176.870 -0.048 0.000 1.130 201 L CA 1.007 55.826 54.840 -0.035 0.000 0.791 201 L CB -0.020 42.020 42.059 -0.031 0.000 0.918 201 L HN 0.230 nan 8.230 nan 0.000 0.444 202 R N -0.274 120.186 120.500 -0.067 0.000 2.893 202 R HA 0.215 4.555 4.340 0.000 0.000 0.317 202 R C -0.194 176.043 176.300 -0.106 0.000 1.239 202 R CA -0.249 55.805 56.100 -0.076 0.000 1.128 202 R CB 0.495 30.751 30.300 -0.074 0.000 1.377 202 R HN 0.034 nan 8.270 nan 0.000 0.583 203 V N 0.683 120.518 119.914 -0.131 0.000 2.785 203 V HA 0.223 4.343 4.120 0.000 0.000 0.300 203 V C -0.297 175.621 176.094 -0.294 0.000 1.062 203 V CA -0.241 61.918 62.300 -0.234 0.000 1.029 203 V CB 1.759 33.411 31.823 -0.285 0.000 1.024 203 V HN 0.328 nan 8.190 nan 0.000 0.477 204 E N 3.534 123.486 120.200 -0.413 0.000 2.263 204 E HA 0.400 4.750 4.350 0.000 0.000 0.268 204 E C -2.162 174.138 176.600 -0.499 0.000 0.884 204 E CA -0.615 55.579 56.400 -0.342 0.000 0.766 204 E CB 1.735 31.332 29.700 -0.171 0.000 1.196 204 E HN 0.700 nan 8.360 nan 0.000 0.416 205 Y N 3.234 123.442 120.300 -0.154 0.000 2.334 205 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 205 Y C -0.226 175.559 175.900 -0.192 0.000 0.960 205 Y CA -0.821 57.100 58.100 -0.297 0.000 1.164 205 Y CB 1.226 39.380 38.460 -0.511 0.000 1.155 205 Y HN 0.424 nan 8.280 nan 0.000 0.478 206 L N 3.953 125.191 121.223 0.025 0.000 2.309 206 L HA 0.521 4.861 4.340 0.000 0.000 0.282 206 L C -0.447 176.520 176.870 0.161 0.000 1.036 206 L CA -0.067 54.819 54.840 0.077 0.000 0.806 206 L CB 1.095 43.188 42.059 0.057 0.000 1.220 206 L HN 0.517 nan 8.230 nan 0.000 0.429 207 D N 3.413 123.886 120.400 0.122 0.000 2.551 207 D HA 0.085 4.725 4.640 0.000 0.000 0.294 207 D C -0.761 175.600 176.300 0.102 0.000 1.201 207 D CA -0.150 53.924 54.000 0.124 0.000 0.941 207 D CB 0.289 41.145 40.800 0.094 0.000 0.995 207 D HN 0.606 nan 8.370 nan 0.000 0.502 208 D N 1.387 121.845 120.400 0.096 0.000 2.662 208 D HA -0.130 4.510 4.640 0.000 0.000 0.237 208 D C 1.447 177.719 176.300 -0.047 0.000 1.154 208 D CA 0.367 54.379 54.000 0.021 0.000 0.861 208 D CB 0.727 41.536 40.800 0.016 0.000 1.146 208 D HN 0.409 nan 8.370 nan 0.000 0.518 209 R N 2.825 123.274 120.500 -0.085 0.000 2.299 209 R HA 0.044 4.384 4.340 0.000 0.000 0.197 209 R C 1.025 177.103 176.300 -0.369 0.000 0.971 209 R CA 0.457 56.466 56.100 -0.151 0.000 1.030 209 R CB 0.030 30.291 30.300 -0.065 0.000 0.932 209 R HN 0.376 nan 8.270 nan 0.000 0.477 210 N N 0.468 118.953 118.700 -0.358 0.000 2.499 210 N HA -0.052 4.688 4.740 0.000 0.000 0.182 210 N C 0.936 176.107 175.510 -0.565 0.000 1.034 210 N CA 1.174 53.975 53.050 -0.414 0.000 0.882 210 N CB 0.552 38.919 38.487 -0.199 0.000 1.125 210 N HN 0.282 nan 8.380 nan 0.000 0.436 211 T N -2.399 111.934 114.554 -0.369 0.000 3.069 211 T HA 0.157 4.507 4.350 0.000 0.000 0.252 211 T C 0.442 175.123 174.700 -0.033 0.000 1.053 211 T CA -0.188 61.803 62.100 -0.182 0.000 0.964 211 T CB -0.277 68.567 68.868 -0.039 0.000 1.005 211 T HN 0.175 nan 8.240 nan 0.000 0.532 212 F N -0.520 119.457 119.950 0.044 0.000 2.890 212 F HA -0.190 4.337 4.527 0.000 0.000 0.346 212 F C 0.808 176.643 175.800 0.059 0.000 0.660 212 F CA 0.025 58.055 58.000 0.050 0.000 1.091 212 F CB -2.024 36.984 39.000 0.013 0.000 1.535 212 F HN 0.213 nan 8.300 nan 0.000 0.314 213 R N 0.473 121.082 120.500 0.181 0.000 2.694 213 R HA 0.348 4.688 4.340 0.000 0.000 0.268 213 R C 0.026 176.507 176.300 0.301 0.000 1.061 213 R CA 0.338 56.524 56.100 0.143 0.000 1.133 213 R CB 0.231 30.585 30.300 0.089 0.000 1.020 213 R HN 0.336 nan 8.270 nan 0.000 0.475 214 H N 0.026 119.121 119.070 0.043 0.000 2.469 214 H HA 0.510 5.066 4.556 0.000 0.000 0.342 214 H C -0.546 174.885 175.328 0.171 0.000 1.115 214 H CA -0.704 55.400 56.048 0.094 0.000 1.204 214 H CB 1.739 31.414 29.762 -0.144 0.000 1.492 214 H HN 0.726 nan 8.280 nan 0.000 0.499 215 S N 1.849 117.775 115.700 0.377 0.000 2.587 215 S HA 0.457 4.927 4.470 0.000 0.000 0.269 215 S C -1.536 173.147 174.600 0.138 0.000 1.154 215 S CA -0.888 57.435 58.200 0.206 0.000 0.824 215 S CB 1.953 65.223 63.200 0.116 0.000 1.118 215 S HN 0.385 nan 8.310 nan 0.000 0.462 216 V N 1.181 121.129 119.914 0.056 0.000 2.709 216 V HA 0.879 4.999 4.120 0.000 0.000 0.308 216 V C -1.433 174.626 176.094 -0.058 0.000 1.062 216 V CA -0.477 61.774 62.300 -0.081 0.000 0.901 216 V CB 1.631 33.413 31.823 -0.067 0.000 1.003 216 V HN 1.171 nan 8.190 nan 0.000 0.425 217 V N 5.622 125.457 119.914 -0.132 0.000 2.925 217 V HA 0.864 4.984 4.120 0.000 0.000 0.311 217 V C -0.518 175.517 176.094 -0.099 0.000 1.104 217 V CA -0.608 61.653 62.300 -0.064 0.000 0.954 217 V CB 1.697 33.490 31.823 -0.050 0.000 1.022 217 V HN 1.168 nan 8.190 nan 0.000 0.427 218 V N 0.226 120.113 119.914 -0.046 0.000 2.888 218 V HA 0.702 4.822 4.120 0.000 0.000 0.309 218 V C -3.076 172.998 176.094 -0.034 0.000 1.114 218 V CA -2.800 59.462 62.300 -0.063 0.000 0.940 218 V CB 2.034 33.814 31.823 -0.072 0.000 1.021 218 V HN 0.680 nan 8.190 nan 0.000 0.426 219 P HA 0.092 nan 4.420 nan 0.000 0.261 219 P C -0.814 176.471 177.300 -0.024 0.000 1.203 219 P CA 0.405 63.484 63.100 -0.035 0.000 0.767 219 P CB -0.283 31.380 31.700 -0.061 0.000 0.785 220 Y N 4.142 124.379 120.300 -0.105 0.000 2.717 220 Y HA 0.023 4.573 4.550 0.000 0.000 0.330 220 Y C 0.378 176.211 175.900 -0.111 0.000 1.217 220 Y CA 0.510 58.542 58.100 -0.114 0.000 1.506 220 Y CB 0.313 38.688 38.460 -0.142 0.000 1.268 220 Y HN 0.412 nan 8.280 nan 0.000 0.561 221 E N 7.837 127.472 120.200 -0.942 0.000 2.277 221 E HA 0.365 4.715 4.350 0.000 0.000 0.266 221 E C -2.601 173.355 176.600 -1.073 0.000 0.901 221 E CA -2.515 53.419 56.400 -0.777 0.000 0.782 221 E CB 1.587 31.038 29.700 -0.416 0.000 1.228 221 E HN 0.455 nan 8.360 nan 0.000 0.424 222 P HA 0.143 nan 4.420 nan 0.000 0.275 222 P C -2.586 174.536 177.300 -0.297 0.000 1.228 222 P CA -1.515 61.347 63.100 -0.398 0.000 0.786 222 P CB -0.187 31.390 31.700 -0.206 0.000 0.927 223 P HA 0.041 nan 4.420 nan 0.000 0.258 223 P C -0.276 176.923 177.300 -0.169 0.000 1.187 223 P CA 0.650 63.627 63.100 -0.204 0.000 0.767 223 P CB -0.052 31.535 31.700 -0.189 0.000 0.770 224 E N 1.542 121.640 120.200 -0.170 0.000 2.481 224 E HA 0.052 4.402 4.350 0.000 0.000 0.263 224 E C 0.152 176.688 176.600 -0.106 0.000 0.992 224 E CA -0.118 56.203 56.400 -0.132 0.000 0.938 224 E CB 0.031 29.656 29.700 -0.125 0.000 0.933 224 E HN 0.276 nan 8.360 nan 0.000 0.453 225 V N 1.406 121.270 119.914 -0.083 0.000 2.584 225 V HA 0.278 4.398 4.120 0.000 0.000 0.303 225 V C 1.442 177.502 176.094 -0.057 0.000 1.035 225 V CA 0.654 62.916 62.300 -0.063 0.000 1.172 225 V CB -0.153 31.640 31.823 -0.050 0.000 0.896 225 V HN 0.918 nan 8.190 nan 0.000 0.486 226 G N 2.275 111.045 108.800 -0.049 0.000 2.254 226 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 226 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 226 G C 0.359 175.231 174.900 -0.047 0.000 1.003 226 G CA 0.292 45.368 45.100 -0.039 0.000 0.622 226 G HN 1.386 nan 8.290 nan 0.000 0.507 227 S N -0.321 115.333 115.700 -0.077 0.000 2.607 227 S HA 0.620 5.091 4.470 0.000 0.000 0.303 227 S C -0.359 174.147 174.600 -0.156 0.000 1.086 227 S CA 0.100 58.233 58.200 -0.112 0.000 0.995 227 S CB 1.537 64.651 63.200 -0.142 0.000 1.084 227 S HN 0.146 nan 8.310 nan 0.000 0.507 228 D N 0.717 120.973 120.400 -0.241 0.000 2.538 228 D HA 0.305 4.945 4.640 0.000 0.000 0.231 228 D C -0.511 175.367 176.300 -0.704 0.000 1.229 228 D CA 0.051 53.859 54.000 -0.320 0.000 0.828 228 D CB 0.139 40.853 40.800 -0.143 0.000 1.035 228 D HN 0.602 nan 8.370 nan 0.000 0.495 229 C N -2.344 116.547 119.300 -0.682 0.000 3.302 229 C HA 0.602 5.062 4.460 0.000 0.000 0.347 229 C C -0.276 174.439 174.990 -0.459 0.000 1.218 229 C CA -1.017 57.518 59.018 -0.805 0.000 1.234 229 C CB 0.963 27.689 27.740 -1.691 0.000 1.551 229 C HN 0.039 nan 8.230 nan 0.000 0.501 230 T N 2.867 117.230 114.554 -0.318 0.000 2.749 230 T HA 0.526 4.876 4.350 0.000 0.000 0.295 230 T C 0.232 174.806 174.700 -0.211 0.000 0.936 230 T CA 0.290 62.255 62.100 -0.224 0.000 1.060 230 T CB 0.745 69.537 68.868 -0.126 0.000 0.904 230 T HN 0.854 nan 8.240 nan 0.000 0.500 231 T N 4.620 119.038 114.554 -0.228 0.000 2.771 231 T HA 0.562 4.912 4.350 0.000 0.000 0.281 231 T C 0.117 174.640 174.700 -0.296 0.000 0.982 231 T CA -0.496 61.472 62.100 -0.220 0.000 0.978 231 T CB 0.407 69.162 68.868 -0.188 0.000 0.930 231 T HN 0.422 nan 8.240 nan 0.000 0.447 232 I N 2.562 122.965 120.570 -0.279 0.000 2.474 232 I HA 0.342 4.512 4.170 0.000 0.000 0.294 232 I C -0.040 175.866 176.117 -0.353 0.000 1.005 232 I CA -0.941 60.113 61.300 -0.409 0.000 1.113 232 I CB 1.715 39.408 38.000 -0.512 0.000 1.289 232 I HN 0.637 nan 8.210 nan 0.000 0.436 233 H N 5.368 124.253 119.070 -0.308 0.000 2.641 233 H HA 0.352 4.909 4.556 0.000 0.000 0.295 233 H C -1.214 174.034 175.328 -0.132 0.000 1.070 233 H CA -0.591 55.360 56.048 -0.161 0.000 1.257 233 H CB 0.682 30.405 29.762 -0.064 0.000 1.393 233 H HN 0.366 nan 8.280 nan 0.000 0.464 234 Y N 1.677 122.089 120.300 0.187 0.000 2.453 234 Y HA 0.266 4.817 4.550 0.000 0.000 0.326 234 Y C 0.336 176.272 175.900 0.060 0.000 1.186 234 Y CA -1.166 56.981 58.100 0.078 0.000 1.200 234 Y CB 1.165 39.654 38.460 0.049 0.000 1.247 234 Y HN 0.619 nan 8.280 nan 0.000 0.482 235 N N 1.661 120.448 118.700 0.146 0.000 2.533 235 N HA 0.149 4.889 4.740 0.000 0.000 0.289 235 N C -1.921 173.588 175.510 -0.002 0.000 1.103 235 N CA -0.669 52.451 53.050 0.117 0.000 0.877 235 N CB 1.148 39.701 38.487 0.110 0.000 1.419 235 N HN 0.463 nan 8.380 nan 0.000 0.517 236 Y N 1.316 121.686 120.300 0.116 0.000 2.335 236 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 236 Y C 1.439 177.371 175.900 0.053 0.000 1.094 236 Y CA -0.506 57.643 58.100 0.083 0.000 1.253 236 Y CB 0.859 39.365 38.460 0.077 0.000 1.203 236 Y HN 0.332 nan 8.280 nan 0.000 0.508 237 M N 3.375 123.063 119.600 0.146 0.000 2.853 237 M HA 0.217 4.697 4.480 0.000 0.000 0.274 237 M C -0.639 175.700 176.300 0.065 0.000 1.289 237 M CA -0.030 55.296 55.300 0.044 0.000 1.031 237 M CB -0.626 31.965 32.600 -0.013 0.000 1.352 237 M HN 0.620 nan 8.290 nan 0.000 0.485 238 C N 0.670 120.077 119.300 0.178 0.000 3.283 238 C HA 0.447 4.907 4.460 0.000 0.000 0.359 238 C C -1.151 173.974 174.990 0.225 0.000 1.160 238 C CA -0.947 58.256 59.018 0.307 0.000 1.232 238 C CB 1.582 29.485 27.740 0.272 0.000 1.571 238 C HN 0.550 nan 8.230 nan 0.000 0.522 239 N N 2.270 121.107 118.700 0.228 0.000 2.518 239 N HA 0.169 4.909 4.740 0.000 0.000 0.283 239 N C 1.080 176.640 175.510 0.083 0.000 1.119 239 N CA 0.363 53.494 53.050 0.134 0.000 0.983 239 N CB 1.868 40.434 38.487 0.130 0.000 1.139 239 N HN 0.867 nan 8.380 nan 0.000 0.465 240 S N -0.154 115.578 115.700 0.053 0.000 2.537 240 S HA -0.159 4.311 4.470 0.000 0.000 0.240 240 S C 1.692 176.309 174.600 0.028 0.000 0.981 240 S CA 0.965 59.188 58.200 0.037 0.000 0.948 240 S CB -0.266 62.942 63.200 0.014 0.000 0.759 240 S HN 0.643 nan 8.310 nan 0.000 0.531 241 S N 0.603 116.321 115.700 0.029 0.000 2.446 241 S HA -0.010 4.460 4.470 0.000 0.000 0.225 241 S C 1.757 176.354 174.600 -0.006 0.000 1.016 241 S CA 0.495 58.702 58.200 0.011 0.000 0.943 241 S CB -1.177 62.034 63.200 0.017 0.000 0.786 241 S HN 0.657 nan 8.310 nan 0.000 0.508 242 C N 1.419 120.717 119.300 -0.003 0.000 2.443 242 C HA 0.268 4.728 4.460 0.000 0.000 0.290 242 C C 2.013 176.987 174.990 -0.026 0.000 1.476 242 C CA 0.495 59.494 59.018 -0.031 0.000 1.772 242 C CB -1.685 26.027 27.740 -0.046 0.000 1.714 242 C HN 0.621 nan 8.230 nan 0.000 0.562 243 M N -1.324 118.263 119.600 -0.022 0.000 2.231 243 M HA 0.223 4.704 4.480 0.000 0.000 0.347 243 M C 1.409 177.658 176.300 -0.085 0.000 0.901 243 M CA 0.737 56.005 55.300 -0.053 0.000 1.064 243 M CB 0.978 33.558 32.600 -0.033 0.000 1.861 243 M HN 0.347 nan 8.290 nan 0.000 0.638 244 G N -0.965 107.801 108.800 -0.056 0.000 4.469 244 G HA2 0.316 4.276 3.960 0.000 0.000 0.183 244 G HA3 0.316 4.276 3.960 0.000 0.000 0.183 244 G C 0.782 175.663 174.900 -0.033 0.000 0.797 244 G CA 0.332 45.395 45.100 -0.060 0.000 0.770 244 G HN 0.424 nan 8.290 nan 0.000 0.484 245 G N 1.747 110.536 108.800 -0.018 0.000 4.297 245 G HA2 -0.451 3.510 3.960 0.000 0.000 0.359 245 G HA3 -0.451 3.510 3.960 0.000 0.000 0.359 245 G C 1.369 176.269 174.900 -0.000 0.000 1.454 245 G CA 1.200 46.297 45.100 -0.006 0.000 1.272 245 G HN 0.551 nan 8.290 nan 0.000 0.797 246 M N 2.938 122.536 119.600 -0.005 0.000 2.834 246 M HA 0.057 4.537 4.480 0.000 0.000 0.208 246 M C 1.233 177.536 176.300 0.004 0.000 1.062 246 M CA 0.808 56.108 55.300 0.001 0.000 1.049 246 M CB -2.009 30.590 32.600 -0.003 0.000 1.768 246 M HN 0.700 nan 8.290 nan 0.000 0.506 247 N N 0.856 119.559 118.700 0.004 0.000 2.756 247 N HA -0.186 4.554 4.740 0.000 0.000 0.248 247 N C 0.554 176.062 175.510 -0.003 0.000 1.062 247 N CA 0.224 53.278 53.050 0.007 0.000 0.696 247 N CB -0.144 38.355 38.487 0.020 0.000 0.946 247 N HN 0.392 nan 8.380 nan 0.000 0.548 248 R N 0.331 120.817 120.500 -0.024 0.000 2.062 248 R HA 0.079 4.419 4.340 0.000 0.000 0.226 248 R C 0.530 176.789 176.300 -0.068 0.000 1.125 248 R CA 0.954 57.027 56.100 -0.044 0.000 0.966 248 R CB -0.046 30.209 30.300 -0.076 0.000 0.861 248 R HN 0.226 nan 8.270 nan 0.000 0.433 249 R N 1.881 122.327 120.500 -0.090 0.000 2.666 249 R HA 0.274 4.614 4.340 0.000 0.000 0.275 249 R C -2.332 173.996 176.300 0.047 0.000 1.266 249 R CA -2.172 53.861 56.100 -0.112 0.000 1.401 249 R CB 0.881 31.026 30.300 -0.257 0.000 1.145 249 R HN 0.115 nan 8.270 nan 0.000 0.581 250 P HA 0.167 nan 4.420 nan 0.000 0.276 250 P C -0.151 177.223 177.300 0.123 0.000 1.264 250 P CA -0.315 62.826 63.100 0.068 0.000 0.769 250 P CB 0.658 32.382 31.700 0.038 0.000 0.840 251 I N 4.443 125.056 120.570 0.072 0.000 2.612 251 I HA 0.290 4.460 4.170 0.000 0.000 0.295 251 I C 0.521 176.583 176.117 -0.092 0.000 1.011 251 I CA -0.532 60.770 61.300 0.004 0.000 1.326 251 I CB 0.762 38.736 38.000 -0.044 0.000 1.427 251 I HN 0.234 nan 8.210 nan 0.000 0.537 252 L N 4.202 125.345 121.223 -0.132 0.000 2.410 252 L HA 0.580 4.920 4.340 0.000 0.000 0.270 252 L C -0.543 176.176 176.870 -0.252 0.000 0.983 252 L CA 0.068 54.796 54.840 -0.187 0.000 0.822 252 L CB 2.030 44.022 42.059 -0.112 0.000 1.285 252 L HN 0.570 nan 8.230 nan 0.000 0.409 253 T N 5.673 119.953 114.554 -0.458 0.000 2.799 253 T HA 0.577 4.927 4.350 0.000 0.000 0.286 253 T C -0.324 174.159 174.700 -0.361 0.000 0.973 253 T CA -0.213 61.600 62.100 -0.478 0.000 1.035 253 T CB 0.724 69.124 68.868 -0.780 0.000 0.932 253 T HN 0.279 nan 8.240 nan 0.000 0.469 254 I N 4.715 125.198 120.570 -0.145 0.000 2.354 254 I HA 0.317 4.487 4.170 0.000 0.000 0.286 254 I C -0.233 175.934 176.117 0.084 0.000 1.007 254 I CA -0.788 60.507 61.300 -0.008 0.000 1.167 254 I CB 1.179 39.185 38.000 0.011 0.000 1.320 254 I HN 0.485 nan 8.210 nan 0.000 0.458 255 I N 6.235 126.930 120.570 0.209 0.000 2.281 255 I HA 0.176 4.346 4.170 0.000 0.000 0.293 255 I C 0.456 176.769 176.117 0.328 0.000 1.085 255 I CA 0.011 61.501 61.300 0.318 0.000 1.257 255 I CB 0.433 38.712 38.000 0.465 0.000 1.430 255 I HN 0.428 nan 8.210 nan 0.000 0.489 256 T N 7.113 121.794 114.554 0.212 0.000 2.795 256 T HA 0.414 4.764 4.350 0.000 0.000 0.282 256 T C -0.134 174.578 174.700 0.021 0.000 0.980 256 T CA -0.475 61.707 62.100 0.135 0.000 1.012 256 T CB 1.928 70.843 68.868 0.078 0.000 0.936 256 T HN 0.273 nan 8.240 nan 0.000 0.457 257 L N 4.764 125.905 121.223 -0.137 0.000 2.283 257 L HA 0.455 4.795 4.340 0.000 0.000 0.281 257 L C 0.081 176.811 176.870 -0.234 0.000 1.033 257 L CA -0.265 54.330 54.840 -0.409 0.000 0.848 257 L CB 0.023 41.440 42.059 -1.070 0.000 1.226 257 L HN 0.779 nan 8.230 nan 0.000 0.429 258 E N 1.706 121.807 120.200 -0.165 0.000 2.339 258 E HA 0.578 4.928 4.350 0.000 0.000 0.262 258 E C -1.212 175.320 176.600 -0.112 0.000 0.934 258 E CA -0.951 55.389 56.400 -0.101 0.000 0.802 258 E CB 1.510 31.180 29.700 -0.049 0.000 1.275 258 E HN 0.543 nan 8.360 nan 0.000 0.427 259 D N 0.002 120.357 120.400 -0.075 0.000 2.507 259 D HA 0.073 4.713 4.640 0.000 0.000 0.280 259 D C 1.086 177.358 176.300 -0.046 0.000 1.219 259 D CA -0.027 53.932 54.000 -0.068 0.000 1.085 259 D CB 0.328 41.102 40.800 -0.043 0.000 1.134 259 D HN 0.413 nan 8.370 nan 0.000 0.583 260 S N -1.161 114.518 115.700 -0.036 0.000 2.402 260 S HA -0.141 4.329 4.470 0.000 0.000 0.229 260 S C 1.750 176.337 174.600 -0.023 0.000 1.021 260 S CA 0.972 59.155 58.200 -0.028 0.000 0.974 260 S CB -0.700 62.486 63.200 -0.023 0.000 0.800 260 S HN 0.369 nan 8.310 nan 0.000 0.484 261 S N 0.589 116.277 115.700 -0.019 0.000 2.478 261 S HA 0.431 4.901 4.470 0.000 0.000 0.222 261 S C 1.371 175.961 174.600 -0.016 0.000 1.008 261 S CA 0.486 58.677 58.200 -0.015 0.000 0.928 261 S CB 0.040 63.234 63.200 -0.011 0.000 0.781 261 S HN 1.117 nan 8.310 nan 0.000 0.518 262 G N 2.092 110.880 108.800 -0.019 0.000 2.145 262 G HA2 -0.159 3.801 3.960 0.000 0.000 0.176 262 G HA3 -0.159 3.801 3.960 0.000 0.000 0.176 262 G C -0.493 174.399 174.900 -0.013 0.000 1.013 262 G CA -0.696 44.394 45.100 -0.018 0.000 0.689 262 G HN 0.368 nan 8.290 nan 0.000 0.506 263 N N 0.155 118.848 118.700 -0.011 0.000 2.456 263 N HA 0.463 5.203 4.740 0.000 0.000 0.288 263 N C 0.303 175.816 175.510 0.006 0.000 1.059 263 N CA -0.626 52.422 53.050 -0.003 0.000 0.946 263 N CB 2.002 40.492 38.487 0.004 0.000 1.150 263 N HN 0.248 nan 8.380 nan 0.000 0.479 264 L N 2.254 123.483 121.223 0.011 0.000 2.559 264 L HA -0.057 4.283 4.340 0.000 0.000 0.282 264 L C 0.703 177.647 176.870 0.124 0.000 1.232 264 L CA 0.981 55.847 54.840 0.044 0.000 0.885 264 L CB 0.169 42.226 42.059 -0.003 0.000 1.131 264 L HN 0.610 nan 8.230 nan 0.000 0.498 265 L N 3.252 124.572 121.223 0.163 0.000 2.815 265 L HA 0.507 4.847 4.340 0.000 0.000 0.241 265 L C 0.714 177.718 176.870 0.225 0.000 1.047 265 L CA 0.266 55.228 54.840 0.203 0.000 0.939 265 L CB 0.381 42.425 42.059 -0.025 0.000 1.490 265 L HN 0.763 nan 8.230 nan 0.000 0.510 266 G N 0.292 109.185 108.800 0.155 0.000 2.632 266 G HA2 0.588 4.548 3.960 0.000 0.000 0.292 266 G HA3 0.588 4.548 3.960 0.000 0.000 0.292 266 G C -1.941 173.147 174.900 0.314 0.000 1.465 266 G CA -0.466 44.736 45.100 0.170 0.000 0.824 266 G HN -0.055 nan 8.290 nan 0.000 0.509 267 R N 0.778 121.559 120.500 0.470 0.000 2.560 267 R HA 0.361 4.701 4.340 0.000 0.000 0.267 267 R C -1.838 174.664 176.300 0.337 0.000 1.150 267 R CA -0.705 55.645 56.100 0.417 0.000 0.997 267 R CB 1.292 31.769 30.300 0.295 0.000 1.250 267 R HN 0.583 nan 8.270 nan 0.000 0.433 268 N N 0.916 119.800 118.700 0.307 0.000 2.380 268 N HA 0.468 5.208 4.740 0.000 0.000 0.290 268 N C -1.495 174.166 175.510 0.252 0.000 1.236 268 N CA -0.541 52.637 53.050 0.213 0.000 0.780 268 N CB 2.353 40.895 38.487 0.092 0.000 1.438 268 N HN 0.692 nan 8.380 nan 0.000 0.491 269 S N -0.238 115.613 115.700 0.251 0.000 2.546 269 S HA 0.814 5.284 4.470 0.000 0.000 0.274 269 S C -1.233 173.553 174.600 0.310 0.000 1.121 269 S CA -0.879 57.441 58.200 0.200 0.000 0.887 269 S CB 1.099 64.348 63.200 0.083 0.000 1.094 269 S HN 0.462 nan 8.310 nan 0.000 0.474 270 F N -0.928 119.099 119.950 0.128 0.000 2.588 270 F HA 0.702 5.229 4.527 0.000 0.000 0.314 270 F C -0.432 175.371 175.800 0.005 0.000 1.134 270 F CA -1.041 57.018 58.000 0.100 0.000 0.961 270 F CB 0.964 40.032 39.000 0.114 0.000 1.239 270 F HN 0.775 nan 8.300 nan 0.000 0.448 271 E N 1.834 122.029 120.200 -0.010 0.000 2.418 271 E HA 0.450 4.800 4.350 0.000 0.000 0.261 271 E C -1.280 175.213 176.600 -0.178 0.000 1.070 271 E CA -0.274 56.042 56.400 -0.140 0.000 0.931 271 E CB 1.096 30.720 29.700 -0.127 0.000 0.954 271 E HN 0.622 nan 8.360 nan 0.000 0.439 272 V N 4.011 123.774 119.914 -0.253 0.000 2.656 272 V HA 0.457 4.577 4.120 0.000 0.000 0.307 272 V C -0.430 175.472 176.094 -0.321 0.000 1.051 272 V CA -0.717 61.393 62.300 -0.315 0.000 0.893 272 V CB 1.824 33.391 31.823 -0.427 0.000 0.999 272 V HN 0.668 nan 8.190 nan 0.000 0.426 273 R N 3.078 123.368 120.500 -0.351 0.000 2.507 273 R HA 0.615 4.956 4.340 0.000 0.000 0.298 273 R C -1.885 174.338 176.300 -0.130 0.000 1.087 273 R CA -0.373 55.598 56.100 -0.216 0.000 0.917 273 R CB 1.860 32.033 30.300 -0.212 0.000 1.173 273 R HN 0.557 nan 8.270 nan 0.000 0.472 274 V N 5.841 125.698 119.914 -0.096 0.000 2.320 274 V HA 0.226 4.346 4.120 0.000 0.000 0.265 274 V C 0.821 176.942 176.094 0.044 0.000 1.048 274 V CA -0.471 61.814 62.300 -0.025 0.000 0.865 274 V CB -0.185 31.640 31.823 0.002 0.000 1.043 274 V HN 0.933 nan 8.190 nan 0.000 0.474 275 C N 2.759 122.101 119.300 0.069 0.000 3.933 275 C HA 0.987 5.447 4.460 0.000 0.000 0.208 275 C C 1.412 176.447 174.990 0.074 0.000 3.191 275 C CA 0.316 59.380 59.018 0.077 0.000 1.883 275 C CB 1.226 29.020 27.740 0.091 0.000 3.793 275 C HN 0.661 nan 8.230 nan 0.000 0.469 276 A N -1.583 121.276 122.820 0.065 0.000 2.263 276 A HA 0.406 4.726 4.320 0.000 0.000 0.200 276 A C 0.624 178.234 177.584 0.043 0.000 1.428 276 A CA 0.450 52.519 52.037 0.054 0.000 1.050 276 A CB -0.123 18.905 19.000 0.047 0.000 1.226 276 A HN 0.873 nan 8.150 nan 0.000 0.501 277 C N 1.045 120.367 119.300 0.037 0.000 3.273 277 C HA 0.386 4.846 4.460 0.000 0.000 0.227 277 C C -1.694 173.297 174.990 0.001 0.000 1.409 277 C CA -0.925 58.102 59.018 0.015 0.000 1.516 277 C CB -0.026 27.714 27.740 0.000 0.000 1.853 277 C HN 0.353 nan 8.230 nan 0.000 0.472 278 P HA -0.148 nan 4.420 nan 0.000 0.217 278 P C 1.731 178.967 177.300 -0.108 0.000 1.148 278 P CA 1.949 65.068 63.100 0.032 0.000 0.834 278 P CB 0.227 31.984 31.700 0.096 0.000 0.783 279 G N -0.057 108.699 108.800 -0.074 0.000 2.434 279 G HA2 -0.266 3.694 3.960 0.000 0.000 0.214 279 G HA3 -0.266 3.694 3.960 0.000 0.000 0.214 279 G C 1.691 176.498 174.900 -0.155 0.000 1.202 279 G CA 0.877 45.916 45.100 -0.102 0.000 0.788 279 G HN 0.218 nan 8.290 nan 0.000 0.539 280 R N 0.513 120.945 120.500 -0.114 0.000 2.083 280 R HA -0.109 4.231 4.340 0.000 0.000 0.237 280 R C 2.084 178.279 176.300 -0.175 0.000 1.137 280 R CA 2.029 58.061 56.100 -0.112 0.000 0.951 280 R CB -0.535 29.725 30.300 -0.066 0.000 0.851 280 R HN 0.298 nan 8.270 nan 0.000 0.434 281 D N -0.013 120.259 120.400 -0.213 0.000 2.123 281 D HA -0.218 4.422 4.640 0.000 0.000 0.196 281 D C 2.015 177.936 176.300 -0.632 0.000 0.992 281 D CA 1.352 55.183 54.000 -0.283 0.000 0.833 281 D CB -0.172 40.545 40.800 -0.138 0.000 0.954 281 D HN 0.352 nan 8.370 nan 0.000 0.455 282 R N 1.266 121.169 120.500 -0.996 0.000 2.070 282 R HA -0.124 4.216 4.340 0.000 0.000 0.233 282 R C 2.419 178.439 176.300 -0.466 0.000 1.137 282 R CA 1.115 56.524 56.100 -1.151 0.000 0.945 282 R CB -0.117 29.674 30.300 -0.848 0.000 0.845 282 R HN -0.010 nan 8.270 nan 0.000 0.430 283 R N 0.203 120.519 120.500 -0.305 0.000 2.097 283 R HA -0.166 4.174 4.340 0.000 0.000 0.236 283 R C 2.332 178.553 176.300 -0.131 0.000 1.135 283 R CA 2.773 58.772 56.100 -0.169 0.000 0.934 283 R CB -0.682 29.544 30.300 -0.124 0.000 0.846 283 R HN 0.544 nan 8.270 nan 0.000 0.431 284 T N -1.430 113.046 114.554 -0.130 0.000 2.684 284 T HA -0.148 4.202 4.350 0.000 0.000 0.267 284 T C 1.684 176.344 174.700 -0.067 0.000 1.036 284 T CA 1.622 63.673 62.100 -0.083 0.000 1.148 284 T CB -0.404 68.422 68.868 -0.070 0.000 0.863 284 T HN 0.444 nan 8.240 nan 0.000 0.436 285 E N 1.146 121.294 120.200 -0.086 0.000 2.110 285 E HA -0.127 4.223 4.350 0.000 0.000 0.193 285 E C 2.464 179.055 176.600 -0.016 0.000 0.988 285 E CA 1.305 57.691 56.400 -0.023 0.000 0.804 285 E CB -0.115 29.608 29.700 0.039 0.000 0.745 285 E HN 0.713 nan 8.360 nan 0.000 0.458 286 E N 0.687 120.856 120.200 -0.050 0.000 2.107 286 E HA -0.177 4.173 4.350 0.000 0.000 0.191 286 E C 1.959 178.542 176.600 -0.028 0.000 0.982 286 E CA 0.509 56.890 56.400 -0.032 0.000 0.809 286 E CB 0.004 29.672 29.700 -0.053 0.000 0.756 286 E HN 0.238 nan 8.360 nan 0.000 0.459 287 E N 0.989 121.166 120.200 -0.038 0.000 2.209 287 E HA -0.157 4.193 4.350 0.000 0.000 0.196 287 E C 1.237 177.827 176.600 -0.018 0.000 0.993 287 E CA 0.599 56.982 56.400 -0.029 0.000 0.819 287 E CB 0.113 29.792 29.700 -0.034 0.000 0.745 287 E HN 0.150 nan 8.360 nan 0.000 0.477 288 N N 0.589 119.281 118.700 -0.013 0.000 2.515 288 N HA 0.018 4.758 4.740 0.000 0.000 0.191 288 N C 0.134 175.643 175.510 -0.001 0.000 1.182 288 N CA 0.443 53.490 53.050 -0.005 0.000 0.879 288 N CB -0.016 38.471 38.487 0.001 0.000 0.984 288 N HN 0.123 nan 8.380 nan 0.000 0.453 289 L N 0.000 121.221 121.223 -0.003 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 289 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502