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 1ub5_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVKPGGSLKL ScTASGITFS XRXYIMSWVR QIPEKRLEWV DATA SEQUENCE ASISSGGITY YPDSVAGRFT ISRDNVRNIL YLQMSSLRSE DTALYYcARG DATA SEQUENCE QGRPYWGQGT LVTVSSAKTT PPSVYPAAPG CGDTTGSSVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG GXXSSVHTFP ALLQSGLYTM SSSVTVPSST WPSXTVTcSV DATA SEQUENCE AHPASSTTVD KKLE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.536 176.600 -0.107 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 2 V N 1.162 120.995 119.914 -0.136 0.000 2.524 2 V HA 0.651 4.771 4.120 -0.000 0.000 0.297 2 V C -0.866 175.067 176.094 -0.270 0.000 1.035 2 V CA -0.461 61.676 62.300 -0.272 0.000 0.867 2 V CB 1.240 32.814 31.823 -0.416 0.000 1.004 2 V HN 0.790 nan 8.190 nan 0.000 0.426 3 K N 4.862 125.113 120.400 -0.249 0.000 2.587 3 K HA 0.754 5.073 4.320 -0.000 0.000 0.276 3 K C -2.152 174.385 176.600 -0.104 0.000 0.956 3 K CA -1.000 55.197 56.287 -0.150 0.000 0.857 3 K CB 2.249 34.708 32.500 -0.068 0.000 1.431 3 K HN 0.427 nan 8.250 nan 0.000 0.420 4 L N 1.934 123.142 121.223 -0.025 0.000 2.334 4 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 4 L C -1.201 175.712 176.870 0.072 0.000 1.014 4 L CA -1.393 53.478 54.840 0.050 0.000 0.815 4 L CB 1.705 43.817 42.059 0.089 0.000 1.268 4 L HN 0.587 nan 8.230 nan 0.000 0.428 5 L N 2.559 123.831 121.223 0.081 0.000 2.406 5 L HA 0.474 4.813 4.340 -0.000 0.000 0.270 5 L C -0.696 176.236 176.870 0.102 0.000 0.982 5 L CA -0.183 54.707 54.840 0.083 0.000 0.843 5 L CB 1.582 43.675 42.059 0.058 0.000 1.225 5 L HN 0.459 nan 8.230 nan 0.000 0.412 6 E N 2.312 122.585 120.200 0.121 0.000 2.319 6 E HA 0.798 5.147 4.350 -0.000 0.000 0.268 6 E C -0.498 176.188 176.600 0.144 0.000 1.050 6 E CA -0.243 56.264 56.400 0.178 0.000 0.878 6 E CB 1.454 31.299 29.700 0.242 0.000 1.066 6 E HN 0.687 nan 8.360 nan 0.000 0.406 7 S N -0.383 115.412 115.700 0.158 0.000 2.615 7 S HA 0.730 5.200 4.470 -0.000 0.000 0.269 7 S C 0.556 175.198 174.600 0.070 0.000 1.161 7 S CA -0.430 57.827 58.200 0.094 0.000 0.817 7 S CB 1.495 64.742 63.200 0.079 0.000 1.131 7 S HN 0.983 nan 8.310 nan 0.000 0.467 8 G N -0.487 108.329 108.800 0.026 0.000 2.195 8 G HA2 0.049 4.009 3.960 -0.000 0.000 0.224 8 G HA3 0.049 4.009 3.960 -0.000 0.000 0.224 8 G C 0.678 175.542 174.900 -0.060 0.000 0.990 8 G CA 0.140 45.231 45.100 -0.015 0.000 0.639 8 G HN 1.567 nan 8.290 nan 0.000 0.514 9 G N -0.309 108.462 108.800 -0.048 0.000 2.634 9 G HA2 0.756 4.716 3.960 -0.000 0.000 0.255 9 G HA3 0.756 4.716 3.960 -0.000 0.000 0.255 9 G C 0.605 175.475 174.900 -0.050 0.000 1.205 9 G CA 0.939 45.999 45.100 -0.067 0.000 0.884 9 G HN 1.734 nan 8.290 nan 0.000 0.549 10 G N -1.416 107.354 108.800 -0.050 0.000 2.333 10 G HA2 0.404 4.363 3.960 -0.000 0.000 0.288 10 G HA3 0.404 4.363 3.960 -0.000 0.000 0.288 10 G C -1.709 173.173 174.900 -0.031 0.000 1.286 10 G CA -0.982 44.095 45.100 -0.038 0.000 0.865 10 G HN 0.687 nan 8.290 nan 0.000 0.506 11 L N 0.301 121.510 121.223 -0.022 0.000 2.326 11 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 11 L C 0.273 177.141 176.870 -0.002 0.000 1.092 11 L CA -0.292 54.546 54.840 -0.002 0.000 0.810 11 L CB 1.348 43.412 42.059 0.010 0.000 1.153 11 L HN 0.448 nan 8.230 nan 0.000 0.439 12 V N 2.989 122.909 119.914 0.010 0.000 2.841 12 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 12 V C -0.228 175.882 176.094 0.026 0.000 1.090 12 V CA -1.265 61.036 62.300 0.002 0.000 0.930 12 V CB 2.216 34.023 31.823 -0.025 0.000 1.014 12 V HN 0.507 nan 8.190 nan 0.000 0.425 13 K N 2.980 123.392 120.400 0.020 0.000 2.237 13 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 13 K C -2.584 174.031 176.600 0.025 0.000 1.015 13 K CA -2.037 54.267 56.287 0.028 0.000 0.949 13 K CB 0.836 33.347 32.500 0.018 0.000 0.976 13 K HN 0.334 nan 8.250 nan 0.000 0.472 14 P HA -0.047 nan 4.420 nan 0.000 0.264 14 P C 0.652 177.963 177.300 0.018 0.000 1.183 14 P CA 0.968 64.085 63.100 0.029 0.000 0.763 14 P CB 0.388 32.104 31.700 0.028 0.000 0.807 15 G N 1.658 110.469 108.800 0.018 0.000 2.199 15 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 15 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 15 G C 0.667 175.568 174.900 0.002 0.000 0.982 15 G CA -0.080 45.026 45.100 0.009 0.000 0.632 15 G HN 0.883 nan 8.290 nan 0.000 0.529 16 G N -0.196 108.604 108.800 0.000 0.000 2.563 16 G HA2 0.713 4.673 3.960 -0.000 0.000 0.283 16 G HA3 0.713 4.673 3.960 -0.000 0.000 0.283 16 G C 0.347 175.230 174.900 -0.029 0.000 1.309 16 G CA 0.926 46.017 45.100 -0.015 0.000 1.022 16 G HN 1.690 nan 8.290 nan 0.000 0.501 17 S N -1.805 113.863 115.700 -0.053 0.000 2.634 17 S HA 0.800 5.270 4.470 -0.000 0.000 0.296 17 S C -1.189 173.339 174.600 -0.121 0.000 1.104 17 S CA -0.745 57.402 58.200 -0.088 0.000 0.920 17 S CB 2.084 65.233 63.200 -0.084 0.000 1.111 17 S HN 1.102 nan 8.310 nan 0.000 0.493 18 L N 0.356 121.468 121.223 -0.185 0.000 2.612 18 L HA 0.639 4.979 4.340 -0.000 0.000 0.256 18 L C -1.577 175.131 176.870 -0.270 0.000 0.949 18 L CA -0.349 54.367 54.840 -0.206 0.000 0.867 18 L CB 2.142 44.064 42.059 -0.227 0.000 1.417 18 L HN 0.983 nan 8.230 nan 0.000 0.414 19 K N 4.503 124.773 120.400 -0.217 0.000 2.450 19 K HA 0.668 4.987 4.320 -0.000 0.000 0.257 19 K C -1.556 174.939 176.600 -0.176 0.000 0.953 19 K CA -0.566 55.592 56.287 -0.214 0.000 0.844 19 K CB 0.951 33.362 32.500 -0.148 0.000 1.103 19 K HN 0.694 nan 8.250 nan 0.000 0.429 20 L N 2.559 123.614 121.223 -0.279 0.000 2.379 20 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 20 L C 0.232 177.140 176.870 0.063 0.000 1.084 20 L CA -0.711 54.004 54.840 -0.209 0.000 0.802 20 L CB 1.661 43.390 42.059 -0.551 0.000 1.175 20 L HN 0.739 nan 8.230 nan 0.000 0.448 21 S N 0.118 115.952 115.700 0.225 0.000 2.632 21 S HA 0.687 5.157 4.470 -0.000 0.000 0.289 21 S C -1.034 173.754 174.600 0.313 0.000 1.115 21 S CA -0.824 57.541 58.200 0.274 0.000 0.889 21 S CB 2.082 65.410 63.200 0.215 0.000 1.116 21 S HN 0.733 nan 8.310 nan 0.000 0.486 22 c N 2.512 121.207 118.600 0.158 0.000 2.642 22 c HA 0.857 5.427 4.570 -0.000 0.000 0.344 22 c C -0.237 173.971 174.090 0.197 0.000 1.110 22 c CA 0.328 56.727 56.329 0.117 0.000 1.298 22 c CB 0.400 42.835 42.510 -0.125 0.000 1.827 22 c HN 1.258 nan 8.230 nan 0.000 0.467 23 T N 2.658 117.326 114.554 0.189 0.000 2.926 23 T HA 0.961 5.311 4.350 -0.000 0.000 0.289 23 T C -0.389 174.361 174.700 0.082 0.000 1.054 23 T CA -0.158 62.026 62.100 0.140 0.000 1.015 23 T CB 1.905 70.796 68.868 0.038 0.000 1.167 23 T HN 1.954 nan 8.240 nan 0.000 0.526 24 A N 0.873 123.606 122.820 -0.146 0.000 2.610 24 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 24 A C -0.582 176.863 177.584 -0.233 0.000 1.086 24 A CA -0.765 51.161 52.037 -0.186 0.000 0.677 24 A CB 1.276 20.121 19.000 -0.257 0.000 1.278 24 A HN 1.687 nan 8.150 nan 0.000 0.414 25 S N -0.313 115.272 115.700 -0.192 0.000 2.519 25 S HA 0.656 5.126 4.470 -0.000 0.000 0.309 25 S C 0.665 175.147 174.600 -0.197 0.000 1.100 25 S CA 0.306 58.404 58.200 -0.170 0.000 1.059 25 S CB 1.069 64.198 63.200 -0.118 0.000 1.008 25 S HN 2.780 nan 8.310 nan 0.000 0.478 26 G N 2.130 110.821 108.800 -0.181 0.000 2.195 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 26 G C -0.150 174.645 174.900 -0.175 0.000 0.984 26 G CA 0.068 45.066 45.100 -0.169 0.000 0.633 26 G HN 0.828 nan 8.290 nan 0.000 0.525 27 I N 1.586 122.026 120.570 -0.216 0.000 2.466 27 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 27 I C -0.314 175.712 176.117 -0.152 0.000 1.026 27 I CA -0.697 60.520 61.300 -0.138 0.000 1.078 27 I CB 2.285 40.171 38.000 -0.190 0.000 1.249 27 I HN -0.028 nan 8.210 nan 0.000 0.429 28 T N 6.468 121.078 114.554 0.094 0.000 2.891 28 T HA 0.312 4.662 4.350 -0.000 0.000 0.315 28 T C 1.250 176.089 174.700 0.232 0.000 1.054 28 T CA -0.239 61.875 62.100 0.022 0.000 0.958 28 T CB -0.051 68.819 68.868 0.002 0.000 1.008 28 T HN 0.348 nan 8.240 nan 0.000 0.521 29 F N 1.555 121.590 119.950 0.142 0.000 2.141 29 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 29 F C 2.323 178.192 175.800 0.116 0.000 1.079 29 F CA 0.223 58.318 58.000 0.158 0.000 1.264 29 F CB -0.306 38.733 39.000 0.065 0.000 1.011 29 F HN 0.496 nan 8.300 nan 0.000 0.487 35 I N 3.797 124.510 120.570 0.238 0.000 2.308 35 I HA 0.193 4.362 4.170 -0.000 0.000 0.293 35 I C -0.594 175.594 176.117 0.120 0.000 1.078 35 I CA 0.010 61.393 61.300 0.139 0.000 1.292 35 I CB 0.220 38.260 38.000 0.067 0.000 1.423 35 I HN 0.273 nan 8.210 nan 0.000 0.493 36 M N 4.740 124.393 119.600 0.088 0.000 2.367 36 M HA 0.460 4.940 4.480 -0.000 0.000 0.339 36 M C -0.123 176.180 176.300 0.005 0.000 1.177 36 M CA -0.174 55.112 55.300 -0.024 0.000 1.068 36 M CB 1.562 34.062 32.600 -0.168 0.000 1.602 36 M HN 0.384 nan 8.290 nan 0.000 0.457 37 S N 0.782 116.449 115.700 -0.055 0.000 2.661 37 S HA 0.720 5.190 4.470 -0.000 0.000 0.285 37 S C -1.781 172.773 174.600 -0.077 0.000 1.138 37 S CA -0.749 57.503 58.200 0.086 0.000 0.855 37 S CB 1.759 65.096 63.200 0.229 0.000 1.136 37 S HN 0.659 nan 8.310 nan 0.000 0.484 38 W N 0.715 122.124 121.300 0.182 0.000 2.785 38 W HA 0.734 5.394 4.660 -0.000 0.000 0.333 38 W C -0.972 175.667 176.519 0.201 0.000 1.062 38 W CA -0.404 57.052 57.345 0.185 0.000 1.233 38 W CB 1.557 31.124 29.460 0.179 0.000 1.413 38 W HN 0.413 nan 8.180 nan 0.000 0.489 39 V N 3.187 123.362 119.914 0.435 0.000 3.078 39 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 39 V C -0.603 175.617 176.094 0.210 0.000 1.138 39 V CA -1.422 61.048 62.300 0.282 0.000 1.007 39 V CB 2.448 34.380 31.823 0.181 0.000 1.045 39 V HN 0.559 nan 8.190 nan 0.000 0.432 40 R N 1.850 122.368 120.500 0.029 0.000 2.725 40 R HA 0.741 5.081 4.340 -0.000 0.000 0.277 40 R C -1.264 174.997 176.300 -0.066 0.000 0.987 40 R CA -0.873 55.116 56.100 -0.184 0.000 0.901 40 R CB 2.298 32.140 30.300 -0.763 0.000 1.207 40 R HN 0.659 nan 8.270 nan 0.000 0.463 41 Q N 3.878 123.667 119.800 -0.019 0.000 2.368 41 Q HA 0.403 4.743 4.340 -0.000 0.000 0.263 41 Q C -0.453 175.541 176.000 -0.009 0.000 1.009 41 Q CA -0.804 55.017 55.803 0.029 0.000 0.818 41 Q CB 1.163 29.997 28.738 0.161 0.000 1.239 41 Q HN 0.708 nan 8.270 nan 0.000 0.464 42 I N 0.756 121.321 120.570 -0.009 0.000 3.204 42 I HA 0.571 4.741 4.170 -0.000 0.000 0.313 42 I C -1.864 174.267 176.117 0.022 0.000 1.082 42 I CA -2.766 58.538 61.300 0.007 0.000 1.033 42 I CB 0.704 38.711 38.000 0.011 0.000 1.304 42 I HN 0.421 nan 8.210 nan 0.000 0.536 43 P HA -0.263 nan 4.420 nan 0.000 0.218 43 P C 1.308 178.628 177.300 0.032 0.000 1.154 43 P CA 2.217 65.340 63.100 0.039 0.000 0.872 43 P CB -0.171 31.562 31.700 0.055 0.000 0.790 44 E N -0.005 120.212 120.200 0.028 0.000 2.219 44 E HA -0.280 4.069 4.350 -0.000 0.000 0.198 44 E C 0.941 177.551 176.600 0.016 0.000 0.998 44 E CA 1.495 57.909 56.400 0.022 0.000 0.818 44 E CB -0.521 29.190 29.700 0.018 0.000 0.741 44 E HN -0.092 nan 8.360 nan 0.000 0.477 45 K N -0.190 120.219 120.400 0.014 0.000 3.423 45 K HA -0.161 4.159 4.320 -0.000 0.000 0.306 45 K C -0.633 175.961 176.600 -0.010 0.000 1.331 45 K CA 1.136 57.428 56.287 0.008 0.000 0.905 45 K CB -1.569 30.938 32.500 0.011 0.000 1.332 45 K HN 0.360 nan 8.250 nan 0.000 0.473 46 R N 1.380 121.874 120.500 -0.010 0.000 2.265 46 R HA 0.265 4.605 4.340 -0.000 0.000 0.328 46 R C -0.259 176.027 176.300 -0.024 0.000 0.969 46 R CA -0.824 55.263 56.100 -0.022 0.000 0.832 46 R CB 0.553 30.847 30.300 -0.011 0.000 1.139 46 R HN 0.012 nan 8.270 nan 0.000 0.457 47 L N 3.250 124.442 121.223 -0.052 0.000 2.559 47 L HA -0.013 4.326 4.340 -0.000 0.000 0.282 47 L C 0.459 177.330 176.870 0.002 0.000 1.232 47 L CA 1.353 56.163 54.840 -0.049 0.000 0.885 47 L CB 0.250 42.237 42.059 -0.119 0.000 1.131 47 L HN 0.774 nan 8.230 nan 0.000 0.498 48 E N 3.159 123.378 120.200 0.033 0.000 2.234 48 E HA 0.145 4.494 4.350 -0.000 0.000 0.266 48 E C -1.286 175.416 176.600 0.170 0.000 0.877 48 E CA -0.826 55.626 56.400 0.087 0.000 0.758 48 E CB 1.282 31.009 29.700 0.045 0.000 1.170 48 E HN 0.460 nan 8.360 nan 0.000 0.415 49 W N 5.508 126.825 121.300 0.028 0.000 2.216 49 W HA 0.212 4.872 4.660 -0.000 0.000 0.326 49 W C -0.471 176.125 176.519 0.129 0.000 1.319 49 W CA -0.101 57.285 57.345 0.070 0.000 1.213 49 W CB 0.996 30.485 29.460 0.049 0.000 1.171 49 W HN 0.385 nan 8.180 nan 0.000 0.557 50 V N 4.438 124.195 119.914 -0.263 0.000 2.911 50 V HA 0.510 4.630 4.120 -0.000 0.000 0.237 50 V C 0.618 176.417 176.094 -0.493 0.000 1.156 50 V CA 0.850 63.019 62.300 -0.219 0.000 1.180 50 V CB -0.446 31.517 31.823 0.234 0.000 0.932 50 V HN 0.759 nan 8.190 nan 0.000 0.483 51 A N -1.006 121.528 122.820 -0.476 0.000 2.599 51 A HA 0.756 5.075 4.320 -0.000 0.000 0.294 51 A C -0.995 176.720 177.584 0.219 0.000 1.055 51 A CA -0.244 51.632 52.037 -0.269 0.000 0.683 51 A CB 1.536 20.593 19.000 0.095 0.000 1.278 51 A HN 0.061 nan 8.150 nan 0.000 0.412 52 S N -0.109 115.770 115.700 0.297 0.000 2.564 52 S HA 0.796 5.266 4.470 -0.000 0.000 0.274 52 S C -1.227 173.549 174.600 0.294 0.000 1.124 52 S CA -0.388 58.045 58.200 0.389 0.000 0.869 52 S CB 1.698 65.183 63.200 0.475 0.000 1.105 52 S HN 1.133 nan 8.310 nan 0.000 0.472 53 I N 2.597 123.313 120.570 0.244 0.000 2.512 53 I HA 0.427 4.596 4.170 -0.000 0.000 0.287 53 I C 0.178 176.423 176.117 0.214 0.000 1.069 53 I CA -0.295 61.138 61.300 0.221 0.000 1.056 53 I CB 1.604 39.695 38.000 0.152 0.000 1.229 53 I HN 0.818 nan 8.210 nan 0.000 0.429 54 S N 3.934 119.794 115.700 0.267 0.000 2.626 54 S HA 0.127 4.597 4.470 -0.000 0.000 0.257 54 S C 1.339 176.022 174.600 0.139 0.000 1.288 54 S CA 0.121 58.442 58.200 0.201 0.000 0.980 54 S CB 1.301 64.647 63.200 0.242 0.000 0.975 54 S HN 0.786 nan 8.310 nan 0.000 0.577 55 S N 0.001 115.764 115.700 0.104 0.000 2.402 55 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 55 S C 1.914 176.555 174.600 0.067 0.000 1.021 55 S CA 0.681 58.923 58.200 0.070 0.000 0.974 55 S CB -1.472 61.741 63.200 0.023 0.000 0.800 55 S HN 1.087 nan 8.310 nan 0.000 0.484 56 G N 0.645 109.490 108.800 0.075 0.000 2.598 56 G HA2 0.358 4.318 3.960 -0.000 0.000 0.215 56 G HA3 0.358 4.318 3.960 -0.000 0.000 0.215 56 G C 1.128 176.068 174.900 0.068 0.000 1.131 56 G CA 0.221 45.360 45.100 0.065 0.000 0.785 56 G HN 1.441 nan 8.290 nan 0.000 0.539 57 G N -0.562 108.289 108.800 0.086 0.000 2.176 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 57 G C 0.318 175.253 174.900 0.059 0.000 0.986 57 G CA -0.029 45.119 45.100 0.079 0.000 0.643 57 G HN 0.285 nan 8.290 nan 0.000 0.522 58 I N 2.786 123.388 120.570 0.053 0.000 2.556 58 I HA 0.303 4.472 4.170 -0.000 0.000 0.284 58 I C 1.317 177.351 176.117 -0.139 0.000 1.114 58 I CA 0.575 61.836 61.300 -0.064 0.000 1.418 58 I CB 0.168 38.124 38.000 -0.074 0.000 1.394 58 I HN 0.356 nan 8.210 nan 0.000 0.552 59 T N 4.252 118.647 114.554 -0.265 0.000 2.902 59 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 59 T C -0.790 173.564 174.700 -0.577 0.000 1.009 59 T CA -0.601 61.334 62.100 -0.275 0.000 1.051 59 T CB 1.311 70.111 68.868 -0.113 0.000 0.999 59 T HN 0.291 nan 8.240 nan 0.000 0.474 60 Y N 0.299 120.428 120.300 -0.286 0.000 2.477 60 Y HA 0.651 5.200 4.550 -0.000 0.000 0.347 60 Y C -0.988 174.677 175.900 -0.392 0.000 0.981 60 Y CA -1.278 56.786 58.100 -0.060 0.000 1.033 60 Y CB 1.950 40.589 38.460 0.299 0.000 1.245 60 Y HN 0.718 nan 8.280 nan 0.000 0.455 61 Y N 1.947 122.369 120.300 0.204 0.000 2.544 61 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 61 Y C -2.573 173.232 175.900 -0.160 0.000 1.062 61 Y CA -2.394 55.580 58.100 -0.211 0.000 1.023 61 Y CB 1.978 40.371 38.460 -0.113 0.000 1.308 61 Y HN 0.353 nan 8.280 nan 0.000 0.457 62 P HA 0.200 nan 4.420 nan 0.000 0.281 62 P C -0.339 176.971 177.300 0.017 0.000 1.264 62 P CA -0.287 62.842 63.100 0.047 0.000 0.824 62 P CB 1.570 33.275 31.700 0.008 0.000 1.092 63 D N -0.135 120.291 120.400 0.043 0.000 2.182 63 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 63 D C 1.963 178.221 176.300 -0.070 0.000 0.986 63 D CA 1.762 55.760 54.000 -0.003 0.000 0.847 63 D CB -0.584 40.226 40.800 0.017 0.000 0.942 63 D HN 0.441 nan 8.370 nan 0.000 0.467 64 S N 0.071 115.724 115.700 -0.078 0.000 2.402 64 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 64 S C 1.933 176.374 174.600 -0.266 0.000 1.030 64 S CA 1.680 59.801 58.200 -0.132 0.000 1.003 64 S CB -0.418 62.721 63.200 -0.102 0.000 0.813 64 S HN 0.282 nan 8.310 nan 0.000 0.477 65 V N -3.083 116.629 119.914 -0.337 0.000 3.451 65 V HA 0.694 4.814 4.120 -0.000 0.000 0.288 65 V C 0.697 176.525 176.094 -0.443 0.000 1.502 65 V CA -0.306 61.626 62.300 -0.614 0.000 1.026 65 V CB -0.662 30.579 31.823 -0.970 0.000 0.840 65 V HN 0.567 nan 8.190 nan 0.000 0.437 66 A N 1.266 123.922 122.820 -0.273 0.000 2.566 66 A HA 0.455 4.775 4.320 -0.000 0.000 0.245 66 A C 1.750 179.181 177.584 -0.254 0.000 1.056 66 A CA 1.244 53.125 52.037 -0.260 0.000 0.757 66 A CB -0.887 18.056 19.000 -0.094 0.000 0.979 66 A HN 2.135 nan 8.150 nan 0.000 0.508 67 G N 2.357 110.973 108.800 -0.305 0.000 2.268 67 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.240 67 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.240 67 G C 1.098 175.905 174.900 -0.156 0.000 1.010 67 G CA 0.759 45.743 45.100 -0.195 0.000 0.618 67 G HN 0.809 nan 8.290 nan 0.000 0.516 68 R N -0.861 119.540 120.500 -0.165 0.000 2.221 68 R HA 0.419 4.758 4.340 -0.000 0.000 0.195 68 R C 0.607 177.040 176.300 0.221 0.000 0.956 68 R CA 0.048 56.139 56.100 -0.016 0.000 1.064 68 R CB 0.388 30.655 30.300 -0.055 0.000 1.049 68 R HN 0.369 nan 8.270 nan 0.000 0.534 69 F N 0.742 120.536 119.950 -0.259 0.000 2.458 69 F HA 0.377 4.904 4.527 -0.000 0.000 0.330 69 F C 0.024 175.655 175.800 -0.283 0.000 1.082 69 F CA -0.924 56.941 58.000 -0.225 0.000 0.995 69 F CB 2.315 41.229 39.000 -0.143 0.000 1.170 69 F HN -0.234 nan 8.300 nan 0.000 0.478 70 T N 4.023 118.612 114.554 0.058 0.000 2.881 70 T HA 0.346 4.696 4.350 -0.000 0.000 0.291 70 T C -0.750 174.079 174.700 0.214 0.000 0.990 70 T CA -0.425 61.760 62.100 0.142 0.000 0.976 70 T CB 1.597 70.494 68.868 0.048 0.000 0.970 70 T HN 0.430 nan 8.240 nan 0.000 0.438 71 I N 3.792 124.596 120.570 0.391 0.000 2.385 71 I HA 0.670 4.840 4.170 -0.000 0.000 0.294 71 I C -0.090 176.182 176.117 0.257 0.000 0.988 71 I CA 0.022 61.499 61.300 0.295 0.000 1.265 71 I CB 0.697 38.882 38.000 0.309 0.000 1.388 71 I HN 0.786 nan 8.210 nan 0.000 0.480 72 S N 7.159 123.026 115.700 0.278 0.000 2.618 72 S HA 0.668 5.138 4.470 -0.000 0.000 0.277 72 S C -0.863 173.918 174.600 0.301 0.000 1.138 72 S CA -0.985 57.371 58.200 0.259 0.000 0.844 72 S CB 2.106 65.443 63.200 0.228 0.000 1.127 72 S HN 0.834 nan 8.310 nan 0.000 0.474 73 R N 0.361 121.012 120.500 0.252 0.000 2.621 73 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 73 R C -2.164 174.277 176.300 0.235 0.000 0.998 73 R CA -0.376 55.855 56.100 0.217 0.000 0.895 73 R CB 1.690 32.083 30.300 0.156 0.000 1.195 73 R HN 0.760 nan 8.270 nan 0.000 0.450 74 D N 3.125 123.670 120.400 0.243 0.000 2.467 74 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 74 D C -0.012 176.386 176.300 0.164 0.000 1.103 74 D CA -0.342 53.791 54.000 0.221 0.000 0.886 74 D CB 0.972 41.939 40.800 0.279 0.000 1.025 74 D HN 0.505 nan 8.370 nan 0.000 0.514 75 N N 2.529 121.311 118.700 0.136 0.000 2.223 75 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 75 N C 1.730 177.283 175.510 0.072 0.000 1.016 75 N CA 0.677 53.792 53.050 0.108 0.000 0.863 75 N CB 0.214 38.752 38.487 0.086 0.000 0.983 75 N HN 0.294 nan 8.380 nan 0.000 0.429 76 V N 1.022 120.977 119.914 0.068 0.000 2.255 76 V HA -0.101 4.019 4.120 -0.000 0.000 0.243 76 V C 2.116 178.231 176.094 0.034 0.000 1.038 76 V CA 1.425 63.752 62.300 0.045 0.000 1.008 76 V CB -0.297 31.553 31.823 0.047 0.000 0.645 76 V HN 0.214 nan 8.190 nan 0.000 0.449 77 R N -0.067 120.466 120.500 0.054 0.000 2.299 77 R HA 0.062 4.402 4.340 -0.000 0.000 0.197 77 R C 0.551 176.858 176.300 0.011 0.000 0.971 77 R CA 0.387 56.509 56.100 0.038 0.000 1.030 77 R CB -0.260 30.082 30.300 0.069 0.000 0.932 77 R HN 0.582 nan 8.270 nan 0.000 0.477 78 N N 0.773 119.489 118.700 0.025 0.000 2.699 78 N HA -0.169 4.571 4.740 -0.000 0.000 0.257 78 N C -1.567 173.978 175.510 0.059 0.000 1.077 78 N CA 0.573 53.609 53.050 -0.022 0.000 0.702 78 N CB -0.885 37.469 38.487 -0.223 0.000 0.886 78 N HN 0.210 nan 8.380 nan 0.000 0.549 79 I N 0.845 121.532 120.570 0.194 0.000 2.582 79 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 79 I C -0.228 175.840 176.117 -0.082 0.000 1.066 79 I CA -0.799 60.540 61.300 0.065 0.000 1.053 79 I CB 1.958 39.828 38.000 -0.216 0.000 1.241 79 I HN 0.070 nan 8.210 nan 0.000 0.421 80 L N 6.170 127.286 121.223 -0.178 0.000 2.317 80 L HA 0.575 4.914 4.340 -0.000 0.000 0.281 80 L C -1.453 175.348 176.870 -0.116 0.000 1.024 80 L CA -0.461 54.237 54.840 -0.237 0.000 0.810 80 L CB 1.599 43.328 42.059 -0.551 0.000 1.240 80 L HN 0.541 nan 8.230 nan 0.000 0.427 81 Y N 3.966 124.463 120.300 0.329 0.000 2.570 81 Y HA 0.509 5.059 4.550 -0.000 0.000 0.345 81 Y C -0.339 175.636 175.900 0.126 0.000 1.014 81 Y CA -0.914 57.332 58.100 0.243 0.000 1.063 81 Y CB 2.302 40.819 38.460 0.095 0.000 1.272 81 Y HN 0.309 nan 8.280 nan 0.000 0.477 82 L N 3.175 124.322 121.223 -0.128 0.000 2.518 82 L HA 0.348 4.688 4.340 -0.000 0.000 0.262 82 L C -1.392 175.197 176.870 -0.468 0.000 0.982 82 L CA -0.622 53.872 54.840 -0.577 0.000 0.873 82 L CB 1.452 42.545 42.059 -1.611 0.000 1.198 82 L HN 0.726 nan 8.230 nan 0.000 0.427 83 Q N 4.714 124.341 119.800 -0.289 0.000 2.294 83 Q HA 0.473 4.813 4.340 -0.000 0.000 0.257 83 Q C -1.104 174.651 176.000 -0.407 0.000 0.955 83 Q CA 0.336 55.968 55.803 -0.286 0.000 0.936 83 Q CB 1.154 29.795 28.738 -0.163 0.000 1.188 83 Q HN 0.613 nan 8.270 nan 0.000 0.420 84 M N 2.127 121.414 119.600 -0.523 0.000 2.472 84 M HA 0.580 5.060 4.480 -0.000 0.000 0.331 84 M C -0.559 175.608 176.300 -0.223 0.000 1.170 84 M CA -0.581 54.326 55.300 -0.654 0.000 1.009 84 M CB 2.223 34.206 32.600 -1.028 0.000 1.672 84 M HN 0.571 nan 8.290 nan 0.000 0.453 85 S N -0.142 115.561 115.700 0.006 0.000 2.618 85 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 85 S C -0.338 174.313 174.600 0.084 0.000 1.138 85 S CA -0.811 57.401 58.200 0.021 0.000 0.844 85 S CB 1.938 65.138 63.200 0.000 0.000 1.127 85 S HN 0.783 nan 8.310 nan 0.000 0.474 86 S N 0.633 116.353 115.700 0.033 0.000 3.491 86 S HA -0.156 4.314 4.470 -0.000 0.000 0.371 86 S C 0.156 174.792 174.600 0.059 0.000 0.980 86 S CA 0.165 58.383 58.200 0.029 0.000 1.204 86 S CB -1.619 61.587 63.200 0.011 0.000 0.915 86 S HN 0.532 nan 8.310 nan 0.000 0.482 87 L N 0.539 121.805 121.223 0.071 0.000 2.514 87 L HA 0.188 4.528 4.340 -0.000 0.000 0.280 87 L C 0.962 177.874 176.870 0.070 0.000 1.223 87 L CA 0.626 55.526 54.840 0.101 0.000 0.864 87 L CB 0.317 42.412 42.059 0.061 0.000 1.118 87 L HN 0.306 nan 8.230 nan 0.000 0.494 88 R N 0.039 120.588 120.500 0.082 0.000 2.854 88 R HA 0.219 4.558 4.340 -0.000 0.000 0.271 88 R C 1.073 177.418 176.300 0.075 0.000 0.996 88 R CA -0.083 56.051 56.100 0.057 0.000 0.961 88 R CB 1.777 32.095 30.300 0.030 0.000 1.182 88 R HN 0.695 nan 8.270 nan 0.000 0.479 89 S N 0.536 116.274 115.700 0.064 0.000 2.402 89 S HA -0.256 4.213 4.470 -0.000 0.000 0.233 89 S C 1.270 175.922 174.600 0.086 0.000 1.030 89 S CA 1.700 59.948 58.200 0.079 0.000 1.003 89 S CB -0.392 62.848 63.200 0.066 0.000 0.813 89 S HN 0.811 nan 8.310 nan 0.000 0.477 90 E N 1.195 121.435 120.200 0.068 0.000 2.409 90 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 90 E C 0.642 177.297 176.600 0.091 0.000 1.024 90 E CA 1.075 57.513 56.400 0.063 0.000 0.861 90 E CB -0.354 29.365 29.700 0.033 0.000 0.788 90 E HN 0.499 nan 8.360 nan 0.000 0.521 91 D N 1.229 121.711 120.400 0.136 0.000 2.349 91 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 91 D C 0.016 176.489 176.300 0.288 0.000 1.016 91 D CA 0.406 54.554 54.000 0.246 0.000 0.870 91 D CB 0.162 41.159 40.800 0.328 0.000 0.917 91 D HN 0.052 nan 8.370 nan 0.000 0.524 92 T N 1.558 116.226 114.554 0.191 0.000 2.871 92 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 92 T C 0.287 175.079 174.700 0.154 0.000 0.998 92 T CA 0.179 62.386 62.100 0.178 0.000 1.162 92 T CB 0.800 69.748 68.868 0.133 0.000 0.947 92 T HN 0.199 nan 8.240 nan 0.000 0.536 93 A N 3.122 126.050 122.820 0.180 0.000 2.415 93 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 93 A C -1.997 175.633 177.584 0.076 0.000 1.019 93 A CA -0.915 51.149 52.037 0.045 0.000 0.603 93 A CB 0.454 19.367 19.000 -0.145 0.000 1.382 93 A HN 0.664 nan 8.150 nan 0.000 0.483 94 L N 1.014 122.213 121.223 -0.039 0.000 2.257 94 L HA 0.705 5.045 4.340 -0.000 0.000 0.290 94 L C -1.491 175.282 176.870 -0.162 0.000 1.044 94 L CA -0.151 54.652 54.840 -0.062 0.000 0.810 94 L CB 0.252 42.237 42.059 -0.122 0.000 1.193 94 L HN 0.528 nan 8.230 nan 0.000 0.425 95 Y N 4.847 125.093 120.300 -0.091 0.000 2.320 95 Y HA 0.455 5.005 4.550 -0.000 0.000 0.334 95 Y C -0.682 175.259 175.900 0.069 0.000 1.055 95 Y CA 0.020 58.170 58.100 0.084 0.000 1.143 95 Y CB 0.898 39.436 38.460 0.129 0.000 1.193 95 Y HN 0.449 nan 8.280 nan 0.000 0.477 96 Y N 1.298 121.821 120.300 0.371 0.000 2.446 96 Y HA 0.472 5.022 4.550 -0.000 0.000 0.338 96 Y C -0.086 175.857 175.900 0.072 0.000 1.055 96 Y CA -1.019 57.214 58.100 0.222 0.000 1.101 96 Y CB 1.556 40.062 38.460 0.077 0.000 1.221 96 Y HN 0.630 nan 8.280 nan 0.000 0.460 97 c N 3.012 121.570 118.600 -0.069 0.000 2.341 97 c HA 0.946 5.516 4.570 -0.000 0.000 0.338 97 c C -0.293 173.689 174.090 -0.180 0.000 1.257 97 c CA -0.219 55.715 56.329 -0.659 0.000 1.883 97 c CB -1.118 40.933 42.510 -0.765 0.000 2.334 97 c HN 0.876 nan 8.230 nan 0.000 0.524 98 A N 5.818 128.512 122.820 -0.209 0.000 2.520 98 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 98 A C -0.799 176.764 177.584 -0.035 0.000 1.051 98 A CA -0.496 51.545 52.037 0.008 0.000 0.690 98 A CB 1.199 20.271 19.000 0.120 0.000 1.281 98 A HN 0.796 nan 8.150 nan 0.000 0.402 99 R N 2.115 122.629 120.500 0.025 0.000 2.471 99 R HA 0.310 4.649 4.340 -0.000 0.000 0.292 99 R C 0.941 177.242 176.300 0.002 0.000 1.192 99 R CA 0.267 56.343 56.100 -0.040 0.000 1.257 99 R CB 0.225 30.455 30.300 -0.118 0.000 1.130 99 R HN 0.999 nan 8.270 nan 0.000 0.558 100 G N 2.093 110.904 108.800 0.017 0.000 2.484 100 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 100 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 100 G C 0.373 175.273 174.900 -0.000 0.000 1.130 100 G CA 0.044 45.160 45.100 0.026 0.000 0.784 100 G HN 0.523 nan 8.290 nan 0.000 0.543 101 Q N -0.323 119.476 119.800 -0.001 0.000 2.392 101 Q HA 0.399 4.739 4.340 -0.000 0.000 0.262 101 Q C 1.396 177.396 176.000 -0.001 0.000 1.003 101 Q CA 0.388 56.199 55.803 0.014 0.000 0.888 101 Q CB 0.909 29.697 28.738 0.083 0.000 1.260 101 Q HN 0.321 nan 8.270 nan 0.000 0.435 102 G N 2.098 110.899 108.800 0.002 0.000 2.677 102 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.321 102 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.321 102 G C -0.044 174.826 174.900 -0.050 0.000 1.181 102 G CA 0.305 45.399 45.100 -0.010 0.000 0.965 102 G HN 0.598 nan 8.290 nan 0.000 0.548 103 R N 2.596 123.045 120.500 -0.084 0.000 2.204 103 R HA 0.469 4.809 4.340 -0.000 0.000 0.341 103 R C -2.570 173.570 176.300 -0.266 0.000 1.035 103 R CA -1.774 54.213 56.100 -0.189 0.000 0.887 103 R CB 0.724 30.880 30.300 -0.241 0.000 1.114 103 R HN 0.251 nan 8.270 nan 0.000 0.473 104 P HA 0.044 nan 4.420 nan 0.000 0.268 104 P C -1.334 175.731 177.300 -0.391 0.000 1.204 104 P CA 0.304 63.334 63.100 -0.117 0.000 0.768 104 P CB 0.232 32.011 31.700 0.131 0.000 0.842 105 Y N 2.229 122.436 120.300 -0.156 0.000 2.462 105 Y HA 0.624 5.174 4.550 -0.000 0.000 0.346 105 Y C -0.332 175.531 175.900 -0.062 0.000 0.976 105 Y CA 0.149 58.071 58.100 -0.297 0.000 1.044 105 Y CB 1.527 39.858 38.460 -0.214 0.000 1.230 105 Y HN 0.531 nan 8.280 nan 0.000 0.455 106 W N 0.961 122.334 121.300 0.123 0.000 3.118 106 W HA 0.839 5.499 4.660 -0.000 0.000 0.328 106 W C -0.534 176.062 176.519 0.127 0.000 1.239 106 W CA -1.805 55.581 57.345 0.068 0.000 1.176 106 W CB 0.379 29.820 29.460 -0.031 0.000 1.433 106 W HN 0.750 nan 8.180 nan 0.000 0.562 107 G N 0.299 109.379 108.800 0.466 0.000 2.510 107 G HA2 0.270 4.230 3.960 -0.000 0.000 0.280 107 G HA3 0.270 4.230 3.960 -0.000 0.000 0.280 107 G C 0.159 175.368 174.900 0.515 0.000 1.386 107 G CA -0.473 44.842 45.100 0.358 0.000 1.047 107 G HN 0.543 nan 8.290 nan 0.000 0.527 108 Q N -0.370 119.620 119.800 0.316 0.000 2.432 108 Q HA 0.199 4.538 4.340 -0.000 0.000 0.205 108 Q C 1.238 177.322 176.000 0.140 0.000 0.945 108 Q CA 0.797 56.772 55.803 0.287 0.000 0.924 108 Q CB 0.170 29.003 28.738 0.159 0.000 1.016 108 Q HN 1.098 nan 8.270 nan 0.000 0.503 109 G N 0.695 109.496 108.800 0.002 0.000 2.712 109 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 109 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 109 G C -0.730 174.092 174.900 -0.129 0.000 1.321 109 G CA -0.069 44.801 45.100 -0.384 0.000 0.813 109 G HN 0.118 nan 8.290 nan 0.000 0.599 110 T N 0.423 114.943 114.554 -0.058 0.000 2.848 110 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 110 T C -0.185 174.538 174.700 0.038 0.000 0.995 110 T CA -0.413 61.698 62.100 0.018 0.000 0.970 110 T CB 1.148 70.059 68.868 0.071 0.000 0.976 110 T HN 1.476 nan 8.240 nan 0.000 0.441 111 L N 6.431 127.666 121.223 0.019 0.000 2.331 111 L HA 0.661 5.000 4.340 -0.000 0.000 0.278 111 L C -0.899 176.000 176.870 0.050 0.000 1.106 111 L CA 0.092 54.959 54.840 0.044 0.000 0.824 111 L CB 0.854 42.920 42.059 0.010 0.000 1.142 111 L HN 0.451 nan 8.230 nan 0.000 0.443 112 V N 4.542 124.526 119.914 0.118 0.000 2.378 112 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 112 V C -0.193 175.956 176.094 0.091 0.000 1.016 112 V CA -0.439 61.897 62.300 0.059 0.000 0.840 112 V CB 1.663 33.477 31.823 -0.016 0.000 0.994 112 V HN 0.866 nan 8.190 nan 0.000 0.431 113 T N 4.574 119.153 114.554 0.043 0.000 2.815 113 T HA 0.476 4.826 4.350 -0.000 0.000 0.289 113 T C -0.369 174.371 174.700 0.067 0.000 1.000 113 T CA -0.385 61.749 62.100 0.057 0.000 0.958 113 T CB 1.433 70.308 68.868 0.013 0.000 0.944 113 T HN 0.293 nan 8.240 nan 0.000 0.442 114 V N 4.324 124.295 119.914 0.096 0.000 2.311 114 V HA 0.720 4.840 4.120 -0.000 0.000 0.275 114 V C 0.083 176.251 176.094 0.124 0.000 1.022 114 V CA -0.553 61.802 62.300 0.091 0.000 0.830 114 V CB 0.448 32.322 31.823 0.086 0.000 1.012 114 V HN 1.073 nan 8.190 nan 0.000 0.452 115 S N 2.398 118.180 115.700 0.136 0.000 2.565 115 S HA 0.484 4.953 4.470 -0.000 0.000 0.269 115 S C 0.070 174.745 174.600 0.124 0.000 1.153 115 S CA -0.107 58.194 58.200 0.169 0.000 0.835 115 S CB 2.020 65.432 63.200 0.353 0.000 1.122 115 S HN 0.373 nan 8.310 nan 0.000 0.462 116 S N -0.048 115.696 115.700 0.074 0.000 2.505 116 S HA 0.495 4.964 4.470 -0.000 0.000 0.216 116 S C 0.966 175.577 174.600 0.019 0.000 1.018 116 S CA 0.263 58.487 58.200 0.040 0.000 0.911 116 S CB -0.601 62.605 63.200 0.010 0.000 0.818 116 S HN 1.232 nan 8.310 nan 0.000 0.497 117 A N 2.492 125.295 122.820 -0.029 0.000 2.555 117 A HA 0.270 4.590 4.320 -0.000 0.000 0.233 117 A C 0.144 177.725 177.584 -0.005 0.000 1.060 117 A CA 0.246 52.176 52.037 -0.178 0.000 0.759 117 A CB 0.169 18.754 19.000 -0.691 0.000 0.995 117 A HN 0.313 nan 8.150 nan 0.000 0.506 118 K N 1.562 121.945 120.400 -0.027 0.000 2.322 118 K HA 0.167 4.487 4.320 -0.000 0.000 0.283 118 K C 0.447 177.185 176.600 0.230 0.000 1.042 118 K CA 0.079 56.417 56.287 0.085 0.000 0.958 118 K CB 0.827 33.351 32.500 0.041 0.000 0.984 118 K HN 0.746 nan 8.250 nan 0.000 0.473 119 T N 2.402 117.110 114.554 0.257 0.000 2.761 119 T HA 0.079 4.429 4.350 -0.000 0.000 0.287 119 T C -0.399 174.454 174.700 0.255 0.000 0.931 119 T CA 0.110 62.390 62.100 0.300 0.000 1.164 119 T CB -0.296 68.663 68.868 0.152 0.000 0.876 119 T HN 0.395 nan 8.240 nan 0.000 0.534 120 T N 9.441 124.204 114.554 0.348 0.000 2.797 120 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 120 T C -2.506 172.410 174.700 0.360 0.000 0.991 120 T CA -1.180 61.087 62.100 0.278 0.000 0.979 120 T CB 1.745 70.743 68.868 0.216 0.000 0.943 120 T HN 0.525 nan 8.240 nan 0.000 0.444 121 P HA 0.258 nan 4.420 nan 0.000 0.274 121 P C -2.757 174.648 177.300 0.175 0.000 1.231 121 P CA -1.649 61.615 63.100 0.273 0.000 0.790 121 P CB -0.058 31.733 31.700 0.151 0.000 0.951 122 P HA 0.148 nan 4.420 nan 0.000 0.282 122 P C -0.585 176.670 177.300 -0.075 0.000 1.249 122 P CA -0.218 62.866 63.100 -0.026 0.000 0.806 122 P CB 0.711 32.227 31.700 -0.305 0.000 0.984 123 S N 1.206 116.843 115.700 -0.106 0.000 2.429 123 S HA 0.349 4.818 4.470 -0.000 0.000 0.302 123 S C 0.007 174.307 174.600 -0.499 0.000 1.115 123 S CA -0.563 57.453 58.200 -0.306 0.000 1.095 123 S CB 0.570 63.592 63.200 -0.297 0.000 0.987 123 S HN 0.203 nan 8.310 nan 0.000 0.474 124 V N 4.953 124.561 119.914 -0.511 0.000 2.370 124 V HA 0.416 4.535 4.120 -0.000 0.000 0.283 124 V C -1.289 174.546 176.094 -0.433 0.000 1.023 124 V CA -0.665 61.401 62.300 -0.390 0.000 0.857 124 V CB 0.410 32.102 31.823 -0.219 0.000 0.985 124 V HN 0.757 nan 8.190 nan 0.000 0.443 125 Y N 6.213 126.534 120.300 0.034 0.000 2.364 125 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 125 Y C -2.070 173.868 175.900 0.063 0.000 0.975 125 Y CA -3.228 54.900 58.100 0.046 0.000 1.089 125 Y CB 1.768 40.260 38.460 0.053 0.000 1.192 125 Y HN 0.431 nan 8.280 nan 0.000 0.454 126 P HA 0.319 nan 4.420 nan 0.000 0.275 126 P C -1.006 176.413 177.300 0.198 0.000 1.228 126 P CA -0.299 62.913 63.100 0.186 0.000 0.786 126 P CB 1.457 33.249 31.700 0.153 0.000 0.927 127 A N 1.893 124.842 122.820 0.214 0.000 2.586 127 A HA 0.659 4.979 4.320 -0.000 0.000 0.320 127 A C -0.230 177.467 177.584 0.189 0.000 1.281 127 A CA -0.535 51.613 52.037 0.184 0.000 0.775 127 A CB 0.123 19.232 19.000 0.182 0.000 1.122 127 A HN 0.642 nan 8.150 nan 0.000 0.470 128 A N 2.786 125.715 122.820 0.182 0.000 2.387 128 A HA 0.995 5.315 4.320 -0.000 0.000 0.303 128 A C -2.700 174.975 177.584 0.151 0.000 1.145 128 A CA -1.612 50.552 52.037 0.212 0.000 0.801 128 A CB 0.616 19.811 19.000 0.326 0.000 1.342 128 A HN 0.578 nan 8.150 nan 0.000 0.440 129 P HA 0.387 nan 4.420 nan 0.000 0.276 129 P C 0.208 177.583 177.300 0.126 0.000 1.230 129 P CA 0.307 63.447 63.100 0.066 0.000 0.776 129 P CB 1.464 33.133 31.700 -0.053 0.000 0.888 130 G N 1.196 110.046 108.800 0.082 0.000 3.110 130 G HA2 0.155 4.115 3.960 -0.000 0.000 0.207 130 G HA3 0.155 4.115 3.960 -0.000 0.000 0.207 130 G C -0.694 174.244 174.900 0.064 0.000 1.841 130 G CA -0.184 44.966 45.100 0.083 0.000 0.751 130 G HN 0.593 nan 8.290 nan 0.000 0.771 131 C N 1.679 121.006 119.300 0.045 0.000 2.566 131 C HA 0.566 5.026 4.460 -0.000 0.000 0.393 131 C C 1.207 176.212 174.990 0.025 0.000 1.309 131 C CA 0.412 59.451 59.018 0.035 0.000 1.801 131 C CB -0.652 27.104 27.740 0.027 0.000 2.493 131 C HN 1.371 nan 8.230 nan 0.000 0.575 132 G N 4.712 113.526 108.800 0.025 0.000 2.392 132 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.256 132 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.256 132 G C -0.915 173.989 174.900 0.006 0.000 0.920 132 G CA -0.067 45.042 45.100 0.015 0.000 1.316 132 G HN 0.800 nan 8.290 nan 0.000 0.416 133 D N -0.359 120.042 120.400 0.002 0.000 2.585 133 D HA 0.649 5.288 4.640 -0.000 0.000 0.254 133 D C 0.793 177.072 176.300 -0.034 0.000 1.067 133 D CA -0.360 53.628 54.000 -0.019 0.000 1.090 133 D CB 0.726 41.508 40.800 -0.029 0.000 1.408 133 D HN 0.000 nan 8.370 nan 0.000 0.554 134 T N 0.319 114.839 114.554 -0.057 0.000 3.820 134 T HA 0.107 4.457 4.350 -0.000 0.000 0.224 134 T C -0.037 174.607 174.700 -0.093 0.000 0.869 134 T CA -0.026 62.036 62.100 -0.064 0.000 0.932 134 T CB -0.929 67.899 68.868 -0.067 0.000 1.259 134 T HN 0.198 nan 8.240 nan 0.000 0.676 135 T N 2.989 117.497 114.554 -0.077 0.000 2.972 135 T HA 0.396 4.745 4.350 -0.000 0.000 0.245 135 T C 0.942 175.607 174.700 -0.058 0.000 0.977 135 T CA -0.061 61.988 62.100 -0.086 0.000 1.266 135 T CB -0.292 68.575 68.868 -0.003 0.000 0.985 135 T HN 0.658 nan 8.240 nan 0.000 0.605 136 G N 1.020 109.764 108.800 -0.093 0.000 2.561 136 G HA2 0.484 4.444 3.960 -0.000 0.000 0.310 136 G HA3 0.484 4.444 3.960 -0.000 0.000 0.310 136 G C -0.588 174.270 174.900 -0.070 0.000 1.292 136 G CA -0.795 44.273 45.100 -0.055 0.000 0.811 136 G HN 0.337 nan 8.290 nan 0.000 0.482 137 S N -0.097 115.577 115.700 -0.043 0.000 2.702 137 S HA 0.348 4.818 4.470 -0.000 0.000 0.314 137 S C 0.675 175.236 174.600 -0.066 0.000 1.244 137 S CA 1.302 59.477 58.200 -0.041 0.000 1.058 137 S CB -0.739 62.446 63.200 -0.025 0.000 0.783 137 S HN 1.971 nan 8.310 nan 0.000 0.503 138 S N 1.420 117.075 115.700 -0.074 0.000 3.232 138 S HA -0.127 4.343 4.470 -0.000 0.000 0.706 138 S C -0.613 173.901 174.600 -0.143 0.000 0.765 138 S CA 0.349 58.494 58.200 -0.092 0.000 1.402 138 S CB -1.244 61.916 63.200 -0.065 0.000 1.062 138 S HN 1.296 nan 8.310 nan 0.000 0.744 139 V N 4.834 124.625 119.914 -0.205 0.000 2.680 139 V HA 0.762 4.882 4.120 -0.000 0.000 0.309 139 V C 0.217 176.169 176.094 -0.235 0.000 1.052 139 V CA -0.269 61.854 62.300 -0.296 0.000 0.908 139 V CB 2.352 33.824 31.823 -0.585 0.000 1.001 139 V HN 0.838 nan 8.190 nan 0.000 0.431 140 T N 8.448 122.892 114.554 -0.184 0.000 2.738 140 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 140 T C -0.175 174.470 174.700 -0.090 0.000 0.962 140 T CA 0.004 62.034 62.100 -0.116 0.000 0.972 140 T CB 0.149 68.985 68.868 -0.054 0.000 0.928 140 T HN 0.502 nan 8.240 nan 0.000 0.474 141 L N 2.211 123.381 121.223 -0.089 0.000 2.331 141 L HA 0.951 5.290 4.340 -0.000 0.000 0.268 141 L C 0.768 177.676 176.870 0.063 0.000 1.015 141 L CA -0.862 53.994 54.840 0.027 0.000 0.807 141 L CB 1.808 43.925 42.059 0.096 0.000 1.293 141 L HN 0.774 nan 8.230 nan 0.000 0.451 142 G N -0.563 108.405 108.800 0.280 0.000 2.547 142 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 142 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 142 G C -2.252 172.925 174.900 0.462 0.000 1.471 142 G CA -0.375 44.977 45.100 0.419 0.000 0.798 142 G HN 0.578 nan 8.290 nan 0.000 0.504 143 c N 0.274 119.140 118.600 0.443 0.000 2.396 143 c HA 0.674 5.244 4.570 -0.000 0.000 0.321 143 c C -0.186 174.028 174.090 0.207 0.000 1.233 143 c CA -0.637 55.837 56.329 0.241 0.000 1.440 143 c CB 0.515 43.059 42.510 0.057 0.000 2.110 143 c HN 0.825 nan 8.230 nan 0.000 0.473 144 L N 5.186 126.525 121.223 0.193 0.000 2.275 144 L HA 0.759 5.098 4.340 -0.000 0.000 0.288 144 L C -0.611 176.340 176.870 0.136 0.000 1.046 144 L CA 0.311 55.272 54.840 0.201 0.000 0.805 144 L CB 0.989 43.202 42.059 0.256 0.000 1.193 144 L HN 0.515 nan 8.230 nan 0.000 0.426 145 V N 6.160 126.147 119.914 0.121 0.000 2.409 145 V HA 0.616 4.736 4.120 -0.000 0.000 0.291 145 V C -0.193 176.031 176.094 0.217 0.000 1.020 145 V CA -0.639 61.693 62.300 0.054 0.000 0.848 145 V CB 1.203 32.983 31.823 -0.071 0.000 0.990 145 V HN 0.902 nan 8.190 nan 0.000 0.430 146 K N 2.354 122.879 120.400 0.208 0.000 2.495 146 K HA 0.791 5.111 4.320 -0.000 0.000 0.268 146 K C 0.477 177.230 176.600 0.255 0.000 1.008 146 K CA -0.319 56.135 56.287 0.278 0.000 0.882 146 K CB 2.035 34.672 32.500 0.229 0.000 1.443 146 K HN 1.069 nan 8.250 nan 0.000 0.447 147 G N 0.401 109.306 108.800 0.175 0.000 2.160 147 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 147 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 147 G C -0.498 174.508 174.900 0.177 0.000 1.008 147 G CA 1.120 46.295 45.100 0.126 0.000 0.724 147 G HN 0.765 nan 8.290 nan 0.000 0.514 148 Y N -2.045 118.302 120.300 0.077 0.000 2.568 148 Y HA 0.881 5.431 4.550 -0.000 0.000 0.327 148 Y C -0.418 175.662 175.900 0.300 0.000 1.163 148 Y CA -3.278 54.868 58.100 0.078 0.000 1.219 148 Y CB 1.339 39.658 38.460 -0.236 0.000 1.308 148 Y HN 0.545 nan 8.280 nan 0.000 0.503 149 F N 1.296 121.415 119.950 0.281 0.000 2.660 149 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 149 F C -3.116 172.931 175.800 0.412 0.000 1.099 149 F CA -2.064 56.112 58.000 0.293 0.000 1.061 149 F CB 1.601 40.675 39.000 0.123 0.000 1.300 149 F HN 0.380 nan 8.300 nan 0.000 0.479 150 P HA 0.129 nan 4.420 nan 0.000 0.282 150 P C 0.309 177.617 177.300 0.012 0.000 1.286 150 P CA 0.079 62.796 63.100 -0.638 0.000 0.777 150 P CB 0.547 31.968 31.700 -0.465 0.000 1.184 151 E N 0.697 120.768 120.200 -0.215 0.000 2.106 151 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 151 E C -1.082 175.542 176.600 0.039 0.000 0.984 151 E CA 0.367 56.534 56.400 -0.388 0.000 0.806 151 E CB -1.502 27.602 29.700 -0.993 0.000 0.750 151 E HN 0.378 nan 8.360 nan 0.000 0.458 152 P HA -0.079 nan 4.420 nan 0.000 0.253 152 P C -0.854 176.527 177.300 0.134 0.000 1.170 152 P CA 0.651 63.787 63.100 0.060 0.000 0.806 152 P CB 0.813 32.531 31.700 0.030 0.000 0.775 153 V N 4.094 124.020 119.914 0.020 0.000 2.932 153 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 153 V C -0.935 175.110 176.094 -0.082 0.000 1.147 153 V CA -0.250 61.991 62.300 -0.098 0.000 0.951 153 V CB 2.917 34.456 31.823 -0.474 0.000 1.031 153 V HN 0.457 nan 8.190 nan 0.000 0.426 154 T N 5.403 119.909 114.554 -0.079 0.000 2.812 154 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 154 T C -0.819 173.831 174.700 -0.083 0.000 0.990 154 T CA -0.366 61.700 62.100 -0.057 0.000 0.960 154 T CB 1.549 70.397 68.868 -0.032 0.000 0.948 154 T HN 0.549 nan 8.240 nan 0.000 0.438 155 V N 4.367 124.243 119.914 -0.062 0.000 2.370 155 V HA 0.648 4.768 4.120 -0.000 0.000 0.283 155 V C 0.388 176.442 176.094 -0.067 0.000 1.023 155 V CA -0.744 61.495 62.300 -0.102 0.000 0.857 155 V CB 1.317 33.112 31.823 -0.046 0.000 0.985 155 V HN 1.097 nan 8.190 nan 0.000 0.443 156 T N 0.637 115.094 114.554 -0.162 0.000 2.861 156 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 156 T C -1.276 173.316 174.700 -0.179 0.000 1.003 156 T CA -0.600 61.462 62.100 -0.064 0.000 0.977 156 T CB 1.230 70.076 68.868 -0.036 0.000 0.996 156 T HN 0.460 nan 8.240 nan 0.000 0.448 157 W N 2.659 123.952 121.300 -0.010 0.000 2.282 157 W HA 0.459 5.119 4.660 -0.000 0.000 0.322 157 W C 0.570 177.088 176.519 -0.000 0.000 1.011 157 W CA -0.744 56.601 57.345 -0.001 0.000 1.392 157 W CB 0.165 29.626 29.460 0.002 0.000 1.215 157 W HN 0.797 nan 8.180 nan 0.000 0.394 158 N N 1.745 120.530 118.700 0.140 0.000 2.650 158 N HA -0.341 4.398 4.740 -0.000 0.000 0.249 158 N C 0.962 176.519 175.510 0.078 0.000 1.155 158 N CA 1.848 54.956 53.050 0.096 0.000 0.747 158 N CB -1.228 37.332 38.487 0.121 0.000 1.132 158 N HN 0.560 nan 8.380 nan 0.000 0.564 159 S N -3.224 112.524 115.700 0.081 0.000 1.906 159 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 159 S C 1.019 175.659 174.600 0.065 0.000 1.003 159 S CA 1.774 60.010 58.200 0.060 0.000 1.559 159 S CB -1.383 61.838 63.200 0.034 0.000 2.023 159 S HN 0.856 nan 8.310 nan 0.000 0.555 160 G N 2.045 110.887 108.800 0.070 0.000 3.636 160 G HA2 0.534 4.493 3.960 -0.000 0.000 0.260 160 G HA3 0.534 4.493 3.960 -0.000 0.000 0.260 160 G C 0.156 175.089 174.900 0.054 0.000 1.014 160 G CA 0.405 45.536 45.100 0.052 0.000 1.797 160 G HN 0.774 nan 8.290 nan 0.000 0.637 165 S N 2.280 117.855 115.700 -0.208 0.000 2.537 165 S HA 0.474 4.944 4.470 -0.000 0.000 0.246 165 S C 0.209 174.535 174.600 -0.456 0.000 1.036 165 S CA 0.176 58.200 58.200 -0.292 0.000 1.041 165 S CB -0.251 62.824 63.200 -0.208 0.000 0.799 165 S HN 0.746 nan 8.310 nan 0.000 0.456 166 V N 0.720 120.370 119.914 -0.439 0.000 2.686 166 V HA 0.629 4.748 4.120 -0.000 0.000 0.295 166 V C -0.670 175.098 176.094 -0.543 0.000 1.057 166 V CA -0.383 61.652 62.300 -0.441 0.000 1.012 166 V CB 1.027 32.714 31.823 -0.227 0.000 1.006 166 V HN 0.431 nan 8.190 nan 0.000 0.477 167 H N 2.376 121.313 119.070 -0.222 0.000 2.854 167 H HA 0.411 4.966 4.556 -0.000 0.000 0.275 167 H C -0.547 174.423 175.328 -0.597 0.000 1.198 167 H CA -0.358 55.442 56.048 -0.413 0.000 1.489 167 H CB 1.428 30.931 29.762 -0.431 0.000 1.519 167 H HN 0.815 nan 8.280 nan 0.000 0.503 168 T N 4.681 119.053 114.554 -0.303 0.000 2.738 168 T HA 0.265 4.615 4.350 -0.000 0.000 0.298 168 T C 0.442 174.967 174.700 -0.291 0.000 0.962 168 T CA -0.381 61.608 62.100 -0.185 0.000 0.972 168 T CB -0.126 68.739 68.868 -0.006 0.000 0.928 168 T HN 0.137 nan 8.240 nan 0.000 0.474 169 F N 3.647 123.667 119.950 0.117 0.000 2.389 169 F HA 0.380 4.906 4.527 -0.000 0.000 0.337 169 F C -1.671 174.181 175.800 0.087 0.000 1.112 169 F CA -2.675 55.379 58.000 0.091 0.000 1.192 169 F CB -0.260 38.788 39.000 0.081 0.000 1.185 169 F HN 0.325 nan 8.300 nan 0.000 0.552 170 P HA 0.094 nan 4.420 nan 0.000 0.262 170 P C -0.780 176.627 177.300 0.179 0.000 1.182 170 P CA -0.065 63.131 63.100 0.160 0.000 0.761 170 P CB 0.362 32.142 31.700 0.134 0.000 0.795 171 A N 4.075 126.985 122.820 0.150 0.000 2.445 171 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 171 A C -0.257 177.448 177.584 0.201 0.000 1.075 171 A CA 0.010 52.160 52.037 0.189 0.000 0.777 171 A CB -0.225 18.868 19.000 0.154 0.000 1.013 171 A HN 0.536 nan 8.150 nan 0.000 0.493 172 L N 1.905 123.268 121.223 0.233 0.000 2.365 172 L HA 0.369 4.709 4.340 -0.000 0.000 0.273 172 L C -0.639 176.352 176.870 0.202 0.000 1.000 172 L CA -0.993 53.969 54.840 0.204 0.000 0.819 172 L CB 1.740 43.872 42.059 0.122 0.000 1.284 172 L HN 0.655 nan 8.230 nan 0.000 0.418 173 L N 3.232 124.537 121.223 0.137 0.000 2.367 173 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 173 L C -0.249 176.552 176.870 -0.116 0.000 1.129 173 L CA 0.662 55.402 54.840 -0.167 0.000 0.839 173 L CB 0.844 42.766 42.059 -0.229 0.000 1.133 173 L HN 0.663 nan 8.230 nan 0.000 0.453 174 Q N 3.083 122.785 119.800 -0.164 0.000 2.337 174 Q HA 0.320 4.660 4.340 -0.000 0.000 0.260 174 Q C -0.174 175.755 176.000 -0.119 0.000 0.982 174 Q CA -0.190 55.555 55.803 -0.096 0.000 0.734 174 Q CB 1.037 29.748 28.738 -0.044 0.000 1.272 174 Q HN 0.822 nan 8.270 nan 0.000 0.461 175 S N 2.682 118.317 115.700 -0.108 0.000 3.521 175 S HA -0.252 4.218 4.470 -0.000 0.000 0.328 175 S C 0.802 175.307 174.600 -0.157 0.000 1.165 175 S CA 1.257 59.392 58.200 -0.107 0.000 0.941 175 S CB -1.534 61.620 63.200 -0.076 0.000 0.951 175 S HN 1.358 nan 8.310 nan 0.000 0.539 176 G N -1.076 107.591 108.800 -0.222 0.000 2.194 176 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 176 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 176 G C -0.174 174.490 174.900 -0.394 0.000 0.987 176 G CA 0.095 45.004 45.100 -0.317 0.000 0.635 176 G HN 0.714 nan 8.290 nan 0.000 0.520 177 L N -0.164 120.869 121.223 -0.318 0.000 2.354 177 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 177 L C -0.094 176.545 176.870 -0.384 0.000 1.005 177 L CA -1.548 53.126 54.840 -0.276 0.000 0.819 177 L CB 1.456 43.442 42.059 -0.122 0.000 1.311 177 L HN 0.024 nan 8.230 nan 0.000 0.423 178 Y N 0.253 120.340 120.300 -0.355 0.000 2.307 178 Y HA 0.498 5.048 4.550 -0.000 0.000 0.324 178 Y C 0.395 176.028 175.900 -0.444 0.000 1.238 178 Y CA -0.245 57.544 58.100 -0.519 0.000 1.280 178 Y CB 1.788 39.718 38.460 -0.884 0.000 1.248 178 Y HN 0.404 nan 8.280 nan 0.000 0.508 179 T N 4.519 119.132 114.554 0.099 0.000 2.952 179 T HA 0.693 5.043 4.350 -0.000 0.000 0.305 179 T C -0.892 173.981 174.700 0.288 0.000 1.064 179 T CA -0.880 61.365 62.100 0.243 0.000 1.008 179 T CB 1.135 70.096 68.868 0.155 0.000 1.078 179 T HN 0.604 nan 8.240 nan 0.000 0.459 180 M N 0.354 120.148 119.600 0.324 0.000 2.603 180 M HA 0.817 5.297 4.480 -0.000 0.000 0.275 180 M C -1.077 175.371 176.300 0.246 0.000 1.226 180 M CA -0.805 54.659 55.300 0.274 0.000 0.870 180 M CB 2.204 34.972 32.600 0.280 0.000 1.716 180 M HN 0.510 nan 8.290 nan 0.000 0.482 181 S N 0.449 116.322 115.700 0.289 0.000 2.634 181 S HA 0.899 5.369 4.470 -0.000 0.000 0.296 181 S C -0.890 173.969 174.600 0.432 0.000 1.104 181 S CA -0.716 57.670 58.200 0.310 0.000 0.920 181 S CB 1.971 65.325 63.200 0.256 0.000 1.111 181 S HN 0.969 nan 8.310 nan 0.000 0.493 182 S N 0.922 116.866 115.700 0.406 0.000 2.614 182 S HA 0.695 5.165 4.470 -0.000 0.000 0.288 182 S C -0.736 174.128 174.600 0.440 0.000 1.137 182 S CA -0.523 57.925 58.200 0.413 0.000 0.992 182 S CB 0.959 64.419 63.200 0.432 0.000 1.026 182 S HN 1.243 nan 8.310 nan 0.000 0.486 183 S N 3.195 119.077 115.700 0.304 0.000 2.578 183 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 183 S C -0.595 173.876 174.600 -0.216 0.000 1.091 183 S CA -0.688 57.591 58.200 0.133 0.000 1.032 183 S CB 1.617 64.972 63.200 0.259 0.000 1.064 183 S HN 0.941 nan 8.310 nan 0.000 0.508 184 V N 1.244 120.881 119.914 -0.461 0.000 3.007 184 V HA 0.804 4.923 4.120 -0.000 0.000 0.311 184 V C -1.096 174.779 176.094 -0.367 0.000 1.120 184 V CA -0.216 61.686 62.300 -0.663 0.000 0.980 184 V CB 2.453 33.450 31.823 -1.376 0.000 1.033 184 V HN 1.155 nan 8.190 nan 0.000 0.429 185 T N 4.528 118.909 114.554 -0.287 0.000 2.848 185 T HA 0.751 5.101 4.350 -0.000 0.000 0.285 185 T C -0.935 173.678 174.700 -0.146 0.000 0.995 185 T CA -0.332 61.661 62.100 -0.178 0.000 0.970 185 T CB 1.404 70.203 68.868 -0.114 0.000 0.976 185 T HN 1.279 nan 8.240 nan 0.000 0.441 186 V N 0.766 120.611 119.914 -0.115 0.000 3.120 186 V HA 0.807 4.927 4.120 -0.000 0.000 0.303 186 V C -3.032 173.028 176.094 -0.057 0.000 1.238 186 V CA -2.906 59.357 62.300 -0.063 0.000 1.008 186 V CB 2.173 33.991 31.823 -0.009 0.000 1.064 186 V HN 0.615 nan 8.190 nan 0.000 0.434 187 P HA 0.143 nan 4.420 nan 0.000 0.271 187 P C 0.874 178.181 177.300 0.012 0.000 1.216 187 P CA 0.365 63.455 63.100 -0.017 0.000 0.771 187 P CB 1.724 33.424 31.700 -0.001 0.000 0.864 188 S N 2.612 118.306 115.700 -0.009 0.000 2.420 188 S HA -0.128 4.342 4.470 -0.000 0.000 0.237 188 S C 1.607 176.278 174.600 0.118 0.000 1.023 188 S CA 1.527 59.754 58.200 0.044 0.000 0.991 188 S CB -0.689 62.513 63.200 0.003 0.000 0.792 188 S HN 0.507 nan 8.310 nan 0.000 0.488 189 S N -0.018 115.726 115.700 0.073 0.000 2.595 189 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 189 S C 1.231 175.882 174.600 0.085 0.000 0.974 189 S CA 1.052 59.295 58.200 0.071 0.000 0.942 189 S CB -0.091 63.135 63.200 0.043 0.000 0.766 189 S HN 0.624 nan 8.310 nan 0.000 0.536 190 T N -1.203 113.423 114.554 0.119 0.000 3.253 190 T HA 0.082 4.431 4.350 -0.000 0.000 0.299 190 T C 0.612 175.430 174.700 0.196 0.000 0.927 190 T CA -0.447 61.724 62.100 0.119 0.000 0.926 190 T CB -0.244 68.675 68.868 0.084 0.000 1.183 190 T HN 0.473 nan 8.240 nan 0.000 0.557 191 W N 4.141 125.449 121.300 0.012 0.000 2.335 191 W HA 0.158 4.818 4.660 -0.000 0.000 0.311 191 W C -1.623 174.912 176.519 0.027 0.000 1.213 191 W CA 0.951 58.307 57.345 0.019 0.000 1.274 191 W CB -0.975 28.496 29.460 0.018 0.000 1.148 191 W HN 0.237 nan 8.180 nan 0.000 0.498 192 P HA 0.129 nan 4.420 nan 0.000 0.225 192 P C -0.665 176.607 177.300 -0.048 0.000 1.768 192 P CA 0.588 63.616 63.100 -0.120 0.000 0.943 192 P CB 0.128 31.785 31.700 -0.071 0.000 1.936 196 V N 3.528 123.510 119.914 0.113 0.000 2.350 196 V HA 0.670 4.790 4.120 -0.000 0.000 0.285 196 V C 0.097 176.335 176.094 0.240 0.000 1.014 196 V CA -0.434 62.009 62.300 0.239 0.000 0.831 196 V CB 1.675 33.705 31.823 0.343 0.000 1.000 196 V HN 0.926 nan 8.190 nan 0.000 0.433 197 T N 3.816 118.487 114.554 0.195 0.000 2.824 197 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 197 T C -0.209 174.365 174.700 -0.210 0.000 0.993 197 T CA -0.429 61.684 62.100 0.021 0.000 0.967 197 T CB 1.276 70.132 68.868 -0.019 0.000 0.960 197 T HN 0.913 nan 8.240 nan 0.000 0.441 198 c N 1.765 120.024 118.600 -0.568 0.000 2.295 198 c HA 0.850 5.420 4.570 -0.000 0.000 0.331 198 c C 0.569 174.325 174.090 -0.556 0.000 1.280 198 c CA -0.912 54.753 56.329 -1.106 0.000 1.746 198 c CB 0.025 41.571 42.510 -1.606 0.000 2.328 198 c HN 0.757 nan 8.230 nan 0.000 0.521 199 S N 3.087 118.513 115.700 -0.457 0.000 2.448 199 S HA 0.590 5.059 4.470 -0.000 0.000 0.320 199 S C -0.499 173.955 174.600 -0.243 0.000 1.071 199 S CA -0.348 57.694 58.200 -0.265 0.000 1.113 199 S CB 0.328 63.424 63.200 -0.173 0.000 0.972 199 S HN 0.810 nan 8.310 nan 0.000 0.465 200 V N 4.938 124.726 119.914 -0.210 0.000 2.350 200 V HA 0.694 4.813 4.120 -0.000 0.000 0.276 200 V C 0.470 176.485 176.094 -0.132 0.000 1.028 200 V CA -0.624 61.565 62.300 -0.187 0.000 0.860 200 V CB 0.731 32.430 31.823 -0.207 0.000 0.990 200 V HN 0.964 nan 8.190 nan 0.000 0.453 201 A N 3.692 126.449 122.820 -0.105 0.000 2.304 201 A HA 0.657 4.977 4.320 -0.000 0.000 0.323 201 A C -0.313 177.270 177.584 -0.001 0.000 1.195 201 A CA -0.458 51.548 52.037 -0.052 0.000 0.826 201 A CB 0.467 19.440 19.000 -0.045 0.000 1.184 201 A HN 1.000 nan 8.150 nan 0.000 0.496 202 H N 5.237 124.244 119.070 -0.105 0.000 2.488 202 H HA 0.242 4.798 4.556 -0.000 0.000 0.237 202 H C -2.020 173.279 175.328 -0.047 0.000 1.395 202 H CA -1.910 54.083 56.048 -0.092 0.000 1.491 202 H CB 1.438 31.139 29.762 -0.101 0.000 1.567 202 H HN 0.524 nan 8.280 nan 0.000 0.508 203 P HA -0.212 nan 4.420 nan 0.000 0.218 203 P C 1.399 178.559 177.300 -0.233 0.000 1.146 203 P CA 1.453 64.478 63.100 -0.126 0.000 0.820 203 P CB 0.235 31.894 31.700 -0.069 0.000 0.778 204 A N 0.871 123.436 122.820 -0.424 0.000 1.940 204 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 204 A C 2.179 179.532 177.584 -0.386 0.000 1.176 204 A CA 2.384 54.160 52.037 -0.435 0.000 0.631 204 A CB -1.214 17.478 19.000 -0.514 0.000 0.814 204 A HN 0.448 nan 8.150 nan 0.000 0.446 205 S N -2.538 112.860 115.700 -0.503 0.000 2.593 205 S HA 0.328 4.798 4.470 -0.000 0.000 0.236 205 S C 0.483 175.021 174.600 -0.102 0.000 0.991 205 S CA 0.678 58.765 58.200 -0.188 0.000 0.963 205 S CB -0.149 63.029 63.200 -0.037 0.000 0.865 205 S HN 0.754 nan 8.310 nan 0.000 0.488 206 S N 0.908 116.533 115.700 -0.124 0.000 3.581 206 S HA -0.133 4.337 4.470 -0.000 0.000 0.354 206 S C 0.074 174.651 174.600 -0.037 0.000 1.059 206 S CA 1.090 59.250 58.200 -0.067 0.000 1.060 206 S CB -2.257 60.915 63.200 -0.047 0.000 0.908 206 S HN 0.790 nan 8.310 nan 0.000 0.475 207 T N 1.867 116.406 114.554 -0.025 0.000 2.856 207 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 207 T C -0.014 174.685 174.700 -0.002 0.000 1.008 207 T CA -0.462 61.639 62.100 0.003 0.000 0.997 207 T CB 1.974 70.867 68.868 0.042 0.000 0.992 207 T HN 0.120 nan 8.240 nan 0.000 0.454 208 T N 2.291 116.832 114.554 -0.022 0.000 2.949 208 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 208 T C -0.701 173.966 174.700 -0.055 0.000 0.988 208 T CA -0.517 61.558 62.100 -0.042 0.000 0.993 208 T CB 1.139 69.981 68.868 -0.043 0.000 0.984 208 T HN 0.358 nan 8.240 nan 0.000 0.442 209 V N 3.791 123.657 119.914 -0.080 0.000 2.448 209 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 209 V C -0.681 175.343 176.094 -0.115 0.000 1.025 209 V CA -0.905 61.341 62.300 -0.091 0.000 0.859 209 V CB 1.823 33.584 31.823 -0.104 0.000 0.988 209 V HN 0.820 nan 8.190 nan 0.000 0.431 210 D N 4.026 124.367 120.400 -0.099 0.000 2.344 210 D HA 0.432 5.071 4.640 -0.000 0.000 0.239 210 D C -0.448 175.793 176.300 -0.098 0.000 1.064 210 D CA -0.592 53.340 54.000 -0.114 0.000 0.829 210 D CB 2.549 43.297 40.800 -0.087 0.000 1.129 210 D HN 0.332 nan 8.370 nan 0.000 0.506 211 K N 1.722 122.048 120.400 -0.123 0.000 2.394 211 K HA 0.196 4.516 4.320 -0.000 0.000 0.260 211 K C -0.695 175.872 176.600 -0.056 0.000 0.967 211 K CA -0.688 55.553 56.287 -0.077 0.000 0.855 211 K CB 1.155 33.612 32.500 -0.071 0.000 1.101 211 K HN 0.099 nan 8.250 nan 0.000 0.433 212 K N 5.790 126.179 120.400 -0.019 0.000 2.262 212 K HA 0.239 4.559 4.320 -0.000 0.000 0.282 212 K C -0.566 176.058 176.600 0.040 0.000 1.066 212 K CA -0.463 55.828 56.287 0.008 0.000 0.901 212 K CB 0.372 32.868 32.500 -0.006 0.000 1.089 212 K HN 0.623 nan 8.250 nan 0.000 0.476 213 L N 5.646 126.929 121.223 0.100 0.000 2.562 213 L HA -0.010 4.330 4.340 -0.000 0.000 0.271 213 L C 0.531 177.426 176.870 0.042 0.000 1.167 213 L CA 0.481 55.406 54.840 0.143 0.000 0.917 213 L CB -0.422 41.813 42.059 0.293 0.000 1.187 213 L HN 0.915 nan 8.230 nan 0.000 0.482 214 E N 0.000 120.216 120.200 0.027 0.000 2.725 214 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 214 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 214 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440