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 1etz_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMGVGWIR QPSGEGLEWL DATA SEQUENCE ADIWWNDKKY YNPSLKSRLT VSKDTSSNQV FLKITSVDTS DTATYHcARR DATA SEQUENCE TFSYYYGSSF YYFDNWGQGT TLTVSSAKTT PPSVYPLAPG CGDTTGSSVT DATA SEQUENCE LGcLVKGYFP ESVTVTWNSG SLSSSVHTFP ALLQSGLYTM SSSVTVPSST DATA SEQUENCE WPSQTVTcSV AHPASSTTVD KKLEPSGP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.060 176.000 0.100 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 V N 1.585 121.575 119.914 0.127 0.000 2.479 2 V HA 0.478 4.598 4.120 -0.001 0.000 0.281 2 V C 0.303 176.503 176.094 0.177 0.000 1.031 2 V CA 0.559 62.986 62.300 0.210 0.000 1.038 2 V CB 1.147 33.081 31.823 0.185 0.000 0.981 2 V HN 0.517 nan 8.190 nan 0.000 0.478 3 T N 6.503 121.176 114.554 0.198 0.000 2.886 3 T HA 0.740 5.089 4.350 -0.001 0.000 0.292 3 T C -0.854 173.952 174.700 0.176 0.000 1.012 3 T CA -0.435 61.753 62.100 0.147 0.000 0.982 3 T CB 1.541 70.460 68.868 0.086 0.000 1.018 3 T HN 0.285 nan 8.240 nan 0.000 0.451 4 L N 2.868 124.181 121.223 0.150 0.000 2.408 4 L HA 0.704 5.043 4.340 -0.001 0.000 0.268 4 L C -0.323 176.595 176.870 0.081 0.000 0.986 4 L CA -0.613 54.306 54.840 0.132 0.000 0.820 4 L CB 1.899 44.032 42.059 0.124 0.000 1.303 4 L HN 0.276 nan 8.230 nan 0.000 0.411 5 K N 3.216 123.644 120.400 0.047 0.000 2.482 5 K HA 0.425 4.744 4.320 -0.001 0.000 0.251 5 K C -1.332 175.291 176.600 0.039 0.000 0.936 5 K CA -0.458 55.854 56.287 0.042 0.000 0.791 5 K CB 2.156 34.673 32.500 0.028 0.000 1.213 5 K HN 0.714 nan 8.250 nan 0.000 0.428 6 E N 1.578 121.819 120.200 0.069 0.000 2.227 6 E HA 0.559 4.908 4.350 -0.001 0.000 0.268 6 E C -0.844 175.831 176.600 0.126 0.000 0.990 6 E CA -0.872 55.608 56.400 0.134 0.000 0.856 6 E CB 1.499 31.330 29.700 0.219 0.000 1.159 6 E HN 0.366 nan 8.360 nan 0.000 0.401 7 S N -0.569 115.223 115.700 0.154 0.000 2.540 7 S HA 0.829 5.298 4.470 -0.001 0.000 0.275 7 S C -0.499 174.153 174.600 0.087 0.000 1.123 7 S CA -0.486 57.775 58.200 0.102 0.000 0.907 7 S CB 1.983 65.234 63.200 0.085 0.000 1.081 7 S HN 0.851 nan 8.310 nan 0.000 0.476 8 G N 1.320 110.150 108.800 0.051 0.000 2.649 8 G HA2 0.644 4.604 3.960 -0.001 0.000 0.290 8 G HA3 0.644 4.604 3.960 -0.001 0.000 0.290 8 G C -2.298 172.609 174.900 0.012 0.000 1.426 8 G CA -0.982 44.124 45.100 0.010 0.000 0.794 8 G HN 0.482 nan 8.290 nan 0.000 0.483 9 P HA 0.051 nan 4.420 nan 0.000 0.218 9 P C 1.593 178.911 177.300 0.029 0.000 1.149 9 P CA 2.070 65.177 63.100 0.012 0.000 0.817 9 P CB 0.219 31.920 31.700 0.002 0.000 0.785 10 G N 0.184 109.005 108.800 0.036 0.000 2.900 10 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.223 10 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.223 10 G C -0.009 174.939 174.900 0.080 0.000 1.293 10 G CA 0.244 45.376 45.100 0.054 0.000 0.792 10 G HN 0.372 nan 8.290 nan 0.000 0.527 11 I N 0.706 121.329 120.570 0.089 0.000 2.509 11 I HA 0.873 5.042 4.170 -0.001 0.000 0.293 11 I C -0.476 175.714 176.117 0.122 0.000 1.020 11 I CA -0.765 60.625 61.300 0.150 0.000 1.088 11 I CB 1.851 39.969 38.000 0.197 0.000 1.267 11 I HN 0.364 nan 8.210 nan 0.000 0.430 12 L N 5.083 126.385 121.223 0.131 0.000 2.506 12 L HA 0.508 4.848 4.340 -0.001 0.000 0.257 12 L C -0.901 176.009 176.870 0.068 0.000 0.964 12 L CA -0.297 54.589 54.840 0.077 0.000 0.836 12 L CB 2.259 44.343 42.059 0.042 0.000 1.384 12 L HN 0.548 nan 8.230 nan 0.000 0.410 13 Q N 3.022 122.842 119.800 0.034 0.000 2.214 13 Q HA 0.481 4.820 4.340 -0.001 0.000 0.251 13 Q C -2.316 173.684 176.000 0.001 0.000 0.936 13 Q CA -1.838 53.969 55.803 0.008 0.000 0.894 13 Q CB 1.209 29.944 28.738 -0.005 0.000 1.252 13 Q HN 0.354 nan 8.270 nan 0.000 0.448 14 P HA -0.152 nan 4.420 nan 0.000 0.265 14 P C 0.122 177.415 177.300 -0.012 0.000 1.187 14 P CA 0.960 64.054 63.100 -0.010 0.000 0.766 14 P CB 0.670 32.359 31.700 -0.018 0.000 0.820 15 S N 0.257 115.950 115.700 -0.011 0.000 2.105 15 S HA -0.208 4.262 4.470 -0.001 0.000 0.242 15 S C 0.449 175.038 174.600 -0.018 0.000 1.128 15 S CA 1.007 59.198 58.200 -0.015 0.000 1.482 15 S CB -1.783 61.408 63.200 -0.016 0.000 1.865 15 S HN 0.630 nan 8.310 nan 0.000 0.577 16 Q N 1.146 120.937 119.800 -0.015 0.000 2.492 16 Q HA 0.363 4.702 4.340 -0.001 0.000 0.238 16 Q C 0.020 176.003 176.000 -0.029 0.000 1.045 16 Q CA 0.742 56.533 55.803 -0.019 0.000 0.934 16 Q CB 0.498 29.229 28.738 -0.012 0.000 1.276 16 Q HN 0.429 nan 8.270 nan 0.000 0.521 17 T N 1.457 115.989 114.554 -0.037 0.000 2.829 17 T HA 0.414 4.763 4.350 -0.001 0.000 0.282 17 T C -0.889 173.770 174.700 -0.067 0.000 0.990 17 T CA -0.574 61.494 62.100 -0.053 0.000 1.028 17 T CB 0.640 69.475 68.868 -0.055 0.000 0.951 17 T HN 0.250 nan 8.240 nan 0.000 0.460 18 L N 2.955 124.120 121.223 -0.097 0.000 2.322 18 L HA 0.690 5.029 4.340 -0.001 0.000 0.279 18 L C -0.574 176.203 176.870 -0.155 0.000 1.036 18 L CA 0.105 54.862 54.840 -0.138 0.000 0.807 18 L CB 1.652 43.590 42.059 -0.203 0.000 1.226 18 L HN 0.561 nan 8.230 nan 0.000 0.433 19 S N 5.770 121.386 115.700 -0.140 0.000 2.779 19 S HA 0.645 5.114 4.470 -0.001 0.000 0.293 19 S C -0.805 173.736 174.600 -0.099 0.000 1.150 19 S CA -0.496 57.639 58.200 -0.108 0.000 1.057 19 S CB 0.839 64.008 63.200 -0.052 0.000 1.021 19 S HN 0.516 nan 8.310 nan 0.000 0.485 20 L N 2.479 123.605 121.223 -0.161 0.000 2.329 20 L HA 0.648 4.987 4.340 -0.001 0.000 0.279 20 L C -0.100 176.864 176.870 0.157 0.000 1.014 20 L CA -0.456 54.318 54.840 -0.109 0.000 0.814 20 L CB 2.013 43.782 42.059 -0.482 0.000 1.257 20 L HN 0.463 nan 8.230 nan 0.000 0.424 21 T N 1.082 115.805 114.554 0.283 0.000 2.792 21 T HA 0.250 4.599 4.350 -0.001 0.000 0.280 21 T C -0.919 173.940 174.700 0.264 0.000 0.990 21 T CA -0.348 61.904 62.100 0.253 0.000 0.960 21 T CB 1.313 70.287 68.868 0.176 0.000 0.939 21 T HN 0.623 nan 8.240 nan 0.000 0.439 22 c N 4.105 122.804 118.600 0.165 0.000 2.281 22 c HA 0.683 5.252 4.570 -0.001 0.000 0.323 22 c C 0.117 174.168 174.090 -0.065 0.000 1.270 22 c CA -0.442 55.879 56.329 -0.013 0.000 1.559 22 c CB -0.980 41.338 42.510 -0.320 0.000 2.239 22 c HN 0.850 nan 8.230 nan 0.000 0.488 23 S N 6.322 121.985 115.700 -0.062 0.000 2.448 23 S HA 0.626 5.095 4.470 -0.001 0.000 0.320 23 S C -0.438 174.099 174.600 -0.105 0.000 1.071 23 S CA -0.434 57.671 58.200 -0.158 0.000 1.113 23 S CB 0.249 63.368 63.200 -0.134 0.000 0.972 23 S HN 0.730 nan 8.310 nan 0.000 0.465 24 F N 0.972 120.810 119.950 -0.185 0.000 2.525 24 F HA 0.941 5.467 4.527 -0.002 0.000 0.346 24 F C 0.188 175.803 175.800 -0.309 0.000 1.072 24 F CA -1.008 56.856 58.000 -0.226 0.000 1.033 24 F CB 0.858 39.671 39.000 -0.313 0.000 1.324 24 F HN 0.500 nan 8.300 nan 0.000 0.491 25 S N -1.747 113.915 115.700 -0.064 0.000 2.597 25 S HA 0.573 5.042 4.470 -0.001 0.000 0.274 25 S C -0.201 174.428 174.600 0.048 0.000 1.132 25 S CA -0.411 57.720 58.200 -0.115 0.000 0.835 25 S CB 0.877 64.029 63.200 -0.079 0.000 1.092 25 S HN 2.419 nan 8.310 nan 0.000 0.457 26 G N 0.191 109.029 108.800 0.064 0.000 2.195 26 G HA2 0.042 4.001 3.960 -0.001 0.000 0.224 26 G HA3 0.042 4.001 3.960 -0.001 0.000 0.224 26 G C -0.190 174.910 174.900 0.334 0.000 0.990 26 G CA 0.534 45.756 45.100 0.204 0.000 0.639 26 G HN 2.130 nan 8.290 nan 0.000 0.514 27 F N -1.148 118.876 119.950 0.122 0.000 2.741 27 F HA 0.840 5.366 4.527 -0.002 0.000 0.311 27 F C -0.663 175.257 175.800 0.200 0.000 1.149 27 F CA -1.099 56.958 58.000 0.093 0.000 0.930 27 F CB 1.093 40.096 39.000 0.004 0.000 1.312 27 F HN 0.361 nan 8.300 nan 0.000 0.450 28 S N 1.071 116.908 115.700 0.227 0.000 2.500 28 S HA 0.554 5.023 4.470 -0.001 0.000 0.301 28 S C -0.137 174.610 174.600 0.244 0.000 1.092 28 S CA -0.506 57.818 58.200 0.207 0.000 1.030 28 S CB 1.468 64.754 63.200 0.145 0.000 1.031 28 S HN 0.806 nan 8.310 nan 0.000 0.483 29 L N 4.654 126.031 121.223 0.256 0.000 2.675 29 L HA 0.141 4.480 4.340 -0.001 0.000 0.238 29 L C 2.066 179.119 176.870 0.304 0.000 1.155 29 L CA 1.100 56.092 54.840 0.255 0.000 0.881 29 L CB -0.588 41.616 42.059 0.243 0.000 1.008 29 L HN 0.819 nan 8.230 nan 0.000 0.443 30 S N -3.579 112.267 115.700 0.243 0.000 2.503 30 S HA 0.048 4.517 4.470 -0.001 0.000 0.217 30 S C 1.022 175.745 174.600 0.205 0.000 0.999 30 S CA 0.189 58.532 58.200 0.238 0.000 0.914 30 S CB -0.690 62.612 63.200 0.170 0.000 0.782 30 S HN 0.499 nan 8.310 nan 0.000 0.520 31 T N 0.980 115.602 114.554 0.113 0.000 2.889 31 T HA 0.554 4.903 4.350 -0.001 0.000 0.291 31 T C 0.062 174.550 174.700 -0.354 0.000 0.995 31 T CA -0.566 61.510 62.100 -0.041 0.000 1.092 31 T CB 1.210 70.065 68.868 -0.021 0.000 0.954 31 T HN 0.101 nan 8.240 nan 0.000 0.506 32 S N 1.576 116.911 115.700 -0.609 0.000 2.566 32 S HA 0.441 4.910 4.470 -0.001 0.000 0.280 32 S C 1.696 175.643 174.600 -1.088 0.000 1.343 32 S CA 0.470 57.833 58.200 -1.394 0.000 1.036 32 S CB 0.016 62.823 63.200 -0.654 0.000 0.866 32 S HN 1.718 nan 8.310 nan 0.000 0.526 33 G N 1.143 108.988 108.800 -1.592 0.000 2.184 33 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.264 33 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.264 33 G C 0.068 174.988 174.900 0.034 0.000 0.975 33 G CA 0.226 45.065 45.100 -0.435 0.000 0.642 33 G HN 0.469 nan 8.290 nan 0.000 0.536 34 M N 0.408 119.999 119.600 -0.015 0.000 2.409 34 M HA 0.692 5.172 4.480 -0.001 0.000 0.329 34 M C 0.673 177.259 176.300 0.477 0.000 1.180 34 M CA 0.292 55.704 55.300 0.187 0.000 1.053 34 M CB 1.072 33.734 32.600 0.102 0.000 1.586 34 M HN 0.971 nan 8.290 nan 0.000 0.461 35 G N 0.539 109.382 108.800 0.070 0.000 2.368 35 G HA2 0.523 4.482 3.960 -0.001 0.000 0.293 35 G HA3 0.523 4.482 3.960 -0.001 0.000 0.293 35 G C -1.998 172.637 174.900 -0.442 0.000 1.467 35 G CA -0.506 44.471 45.100 -0.206 0.000 0.804 35 G HN 0.831 nan 8.290 nan 0.000 0.535 36 V N -1.074 118.572 119.914 -0.446 0.000 2.876 36 V HA 1.037 5.156 4.120 -0.001 0.000 0.312 36 V C 0.136 175.985 176.094 -0.409 0.000 1.085 36 V CA 0.281 62.323 62.300 -0.430 0.000 0.945 36 V CB 1.778 33.383 31.823 -0.364 0.000 1.017 36 V HN 1.985 nan 8.190 nan 0.000 0.428 37 G N 2.737 111.308 108.800 -0.383 0.000 2.498 37 G HA2 0.667 4.626 3.960 -0.001 0.000 0.312 37 G HA3 0.667 4.626 3.960 -0.001 0.000 0.312 37 G C -2.045 172.722 174.900 -0.221 0.000 1.230 37 G CA -0.814 44.170 45.100 -0.193 0.000 0.968 37 G HN 0.822 nan 8.290 nan 0.000 0.481 38 W N 0.405 121.639 121.300 -0.110 0.000 2.573 38 W HA 0.697 5.357 4.660 -0.001 0.000 0.326 38 W C 0.029 176.511 176.519 -0.062 0.000 1.049 38 W CA -0.642 56.674 57.345 -0.048 0.000 1.220 38 W CB 1.996 31.447 29.460 -0.015 0.000 1.373 38 W HN 0.453 nan 8.180 nan 0.000 0.507 39 I N 3.687 124.445 120.570 0.314 0.000 2.752 39 I HA 0.618 4.787 4.170 -0.001 0.000 0.295 39 I C -1.019 175.260 176.117 0.270 0.000 1.219 39 I CA -1.230 60.212 61.300 0.237 0.000 1.030 39 I CB 1.675 39.797 38.000 0.204 0.000 1.259 39 I HN 0.618 nan 8.210 nan 0.000 0.423 40 R N 5.103 125.665 120.500 0.104 0.000 2.740 40 R HA 0.519 4.858 4.340 -0.001 0.000 0.282 40 R C -1.445 174.862 176.300 0.012 0.000 0.969 40 R CA -0.876 55.186 56.100 -0.064 0.000 0.918 40 R CB 1.813 31.771 30.300 -0.570 0.000 1.175 40 R HN 0.749 nan 8.270 nan 0.000 0.464 41 Q N 2.998 122.826 119.800 0.046 0.000 2.413 41 Q HA 0.375 4.714 4.340 -0.001 0.000 0.258 41 Q C -2.402 173.611 176.000 0.021 0.000 1.037 41 Q CA -2.211 53.626 55.803 0.056 0.000 0.764 41 Q CB 1.778 30.583 28.738 0.112 0.000 1.217 41 Q HN 0.424 nan 8.270 nan 0.000 0.490 42 P HA 0.008 nan 4.420 nan 0.000 0.267 42 P C -0.791 176.530 177.300 0.036 0.000 1.205 42 P CA 0.017 63.124 63.100 0.012 0.000 0.765 42 P CB 0.927 32.635 31.700 0.014 0.000 0.828 43 S N 3.185 118.915 115.700 0.050 0.000 3.712 43 S HA 0.106 4.575 4.470 -0.001 0.000 0.442 43 S C 1.275 175.906 174.600 0.052 0.000 1.086 43 S CA 1.056 59.293 58.200 0.063 0.000 1.356 43 S CB -1.568 61.678 63.200 0.077 0.000 0.876 43 S HN 0.958 nan 8.310 nan 0.000 0.547 44 G N 2.727 111.557 108.800 0.050 0.000 2.363 44 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.286 44 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.286 44 G C 0.180 175.099 174.900 0.032 0.000 0.975 44 G CA 0.445 45.569 45.100 0.040 0.000 1.309 44 G HN 0.777 nan 8.290 nan 0.000 0.491 45 E N -1.081 119.136 120.200 0.027 0.000 2.537 45 E HA 0.391 4.740 4.350 -0.001 0.000 0.191 45 E C 0.877 177.488 176.600 0.019 0.000 0.987 45 E CA 0.548 56.962 56.400 0.023 0.000 1.607 45 E CB 0.604 30.319 29.700 0.026 0.000 2.499 45 E HN 2.064 nan 8.360 nan 0.000 1.073 46 G N 1.556 110.366 108.800 0.017 0.000 2.674 46 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 46 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 46 G C -0.608 174.304 174.900 0.020 0.000 1.195 46 G CA -0.498 44.608 45.100 0.010 0.000 0.776 46 G HN 0.084 nan 8.290 nan 0.000 0.654 47 L N 0.451 121.683 121.223 0.015 0.000 2.529 47 L HA 0.365 4.705 4.340 -0.001 0.000 0.287 47 L C 0.910 177.825 176.870 0.074 0.000 1.241 47 L CA 0.595 55.462 54.840 0.046 0.000 0.857 47 L CB 0.672 42.758 42.059 0.045 0.000 1.113 47 L HN 0.781 nan 8.230 nan 0.000 0.504 48 E N 2.393 122.654 120.200 0.102 0.000 2.265 48 E HA 0.136 4.485 4.350 -0.001 0.000 0.262 48 E C -1.446 175.275 176.600 0.201 0.000 0.889 48 E CA -0.783 55.699 56.400 0.136 0.000 0.789 48 E CB 1.074 30.827 29.700 0.087 0.000 1.221 48 E HN 0.459 nan 8.360 nan 0.000 0.414 49 W N 6.551 127.891 121.300 0.067 0.000 2.216 49 W HA 0.202 4.861 4.660 -0.001 0.000 0.326 49 W C -0.399 176.207 176.519 0.145 0.000 1.319 49 W CA -0.004 57.402 57.345 0.102 0.000 1.213 49 W CB 0.617 30.132 29.460 0.091 0.000 1.171 49 W HN 0.672 nan 8.180 nan 0.000 0.557 50 L N 4.281 125.179 121.223 -0.542 0.000 2.515 50 L HA 0.554 4.893 4.340 -0.001 0.000 0.202 50 L C 0.757 177.087 176.870 -0.901 0.000 1.056 50 L CA 0.270 54.817 54.840 -0.488 0.000 0.847 50 L CB -0.563 41.435 42.059 -0.101 0.000 1.131 50 L HN 0.526 nan 8.230 nan 0.000 0.484 51 A N -0.825 121.328 122.820 -1.112 0.000 2.583 51 A HA 0.571 4.890 4.320 -0.001 0.000 0.292 51 A C -2.033 175.382 177.584 -0.281 0.000 1.045 51 A CA -0.621 50.951 52.037 -0.775 0.000 0.672 51 A CB 1.307 20.117 19.000 -0.317 0.000 1.283 51 A HN -0.018 nan 8.150 nan 0.000 0.419 52 D N 0.550 120.939 120.400 -0.017 0.000 2.646 52 D HA 0.632 5.272 4.640 -0.001 0.000 0.245 52 D C -1.247 175.017 176.300 -0.060 0.000 1.099 52 D CA 0.133 54.146 54.000 0.020 0.000 0.849 52 D CB 2.222 43.133 40.800 0.184 0.000 1.448 52 D HN 0.594 nan 8.370 nan 0.000 0.489 53 I N 1.697 122.136 120.570 -0.218 0.000 2.533 53 I HA 0.471 4.641 4.170 -0.001 0.000 0.290 53 I C -1.314 174.679 176.117 -0.206 0.000 1.056 53 I CA -0.563 60.686 61.300 -0.085 0.000 1.057 53 I CB 1.319 39.332 38.000 0.022 0.000 1.240 53 I HN 0.278 nan 8.210 nan 0.000 0.423 54 W N 5.247 126.608 121.300 0.101 0.000 2.758 54 W HA 0.359 5.018 4.660 -0.001 0.000 0.355 54 W C 0.558 177.163 176.519 0.143 0.000 1.223 54 W CA -0.374 57.063 57.345 0.153 0.000 1.182 54 W CB 0.336 29.830 29.460 0.058 0.000 1.464 54 W HN 0.656 nan 8.180 nan 0.000 0.630 55 W N 1.159 122.685 121.300 0.378 0.000 2.425 55 W HA -0.134 4.526 4.660 -0.001 0.000 0.277 55 W C 1.115 177.749 176.519 0.191 0.000 1.231 55 W CA 1.382 58.867 57.345 0.234 0.000 1.248 55 W CB -0.518 29.070 29.460 0.213 0.000 1.117 55 W HN 0.194 nan 8.180 nan 0.000 0.568 56 N N 1.241 119.430 118.700 -0.851 0.000 2.389 56 N HA -0.028 4.711 4.740 -0.001 0.000 0.237 56 N C -0.005 175.342 175.510 -0.272 0.000 1.148 56 N CA 0.850 53.489 53.050 -0.686 0.000 0.854 56 N CB -0.807 37.067 38.487 -1.022 0.000 1.115 56 N HN 0.293 nan 8.380 nan 0.000 0.492 57 D N -0.215 120.131 120.400 -0.090 0.000 3.018 57 D HA -0.214 4.425 4.640 -0.001 0.000 0.224 57 D C -0.854 175.449 176.300 0.005 0.000 1.185 57 D CA 1.051 55.051 54.000 0.000 0.000 0.858 57 D CB -0.780 40.020 40.800 -0.001 0.000 1.112 57 D HN 0.520 nan 8.370 nan 0.000 0.415 58 K N 0.694 121.104 120.400 0.017 0.000 2.322 58 K HA 0.296 4.615 4.320 -0.001 0.000 0.283 58 K C 0.121 176.818 176.600 0.162 0.000 1.042 58 K CA -0.010 56.301 56.287 0.040 0.000 0.958 58 K CB 0.993 33.525 32.500 0.053 0.000 0.984 58 K HN 0.098 nan 8.250 nan 0.000 0.473 59 K N 2.882 123.236 120.400 -0.076 0.000 2.324 59 K HA 0.362 4.681 4.320 -0.001 0.000 0.253 59 K C -1.249 175.114 176.600 -0.395 0.000 0.932 59 K CA -0.793 55.408 56.287 -0.144 0.000 0.799 59 K CB 1.377 33.763 32.500 -0.189 0.000 1.154 59 K HN 0.333 nan 8.250 nan 0.000 0.425 60 Y N 1.258 121.449 120.300 -0.181 0.000 2.391 60 Y HA 0.383 4.932 4.550 -0.001 0.000 0.341 60 Y C -0.669 175.144 175.900 -0.146 0.000 0.965 60 Y CA -0.778 57.340 58.100 0.030 0.000 1.067 60 Y CB 1.255 39.900 38.460 0.308 0.000 1.199 60 Y HN 0.470 nan 8.280 nan 0.000 0.450 61 Y N 0.258 120.754 120.300 0.327 0.000 2.650 61 Y HA 0.335 4.884 4.550 -0.001 0.000 0.331 61 Y C 0.120 176.162 175.900 0.236 0.000 1.082 61 Y CA -1.441 56.718 58.100 0.097 0.000 1.171 61 Y CB 1.145 39.625 38.460 0.033 0.000 1.326 61 Y HN 0.489 nan 8.280 nan 0.000 0.513 62 N N 3.472 122.318 118.700 0.242 0.000 2.406 62 N HA 0.133 4.872 4.740 -0.001 0.000 0.251 62 N C -1.951 173.701 175.510 0.237 0.000 1.069 62 N CA -2.006 51.231 53.050 0.312 0.000 0.947 62 N CB 1.220 39.798 38.487 0.152 0.000 1.111 62 N HN 0.325 nan 8.380 nan 0.000 0.497 63 P HA -0.139 nan 4.420 nan 0.000 0.217 63 P C 0.816 178.177 177.300 0.100 0.000 1.148 63 P CA 1.206 64.399 63.100 0.154 0.000 0.834 63 P CB 0.307 32.095 31.700 0.147 0.000 0.783 64 S N -0.432 115.331 115.700 0.105 0.000 2.481 64 S HA 0.018 4.487 4.470 -0.001 0.000 0.231 64 S C 1.629 176.258 174.600 0.048 0.000 0.996 64 S CA 0.863 59.106 58.200 0.071 0.000 0.942 64 S CB -0.464 62.783 63.200 0.078 0.000 0.768 64 S HN 0.251 nan 8.310 nan 0.000 0.520 65 L N -0.501 120.750 121.223 0.047 0.000 3.259 65 L HA 0.408 4.747 4.340 -0.001 0.000 0.292 65 L C 1.453 178.302 176.870 -0.035 0.000 1.219 65 L CA -0.204 54.643 54.840 0.011 0.000 1.035 65 L CB -0.136 41.936 42.059 0.021 0.000 1.424 65 L HN -0.020 nan 8.230 nan 0.000 0.603 66 K N 1.693 122.078 120.400 -0.025 0.000 2.218 66 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 66 K C 2.059 178.535 176.600 -0.206 0.000 1.046 66 K CA 1.944 58.158 56.287 -0.123 0.000 0.933 66 K CB 0.118 32.603 32.500 -0.025 0.000 0.728 66 K HN 0.526 nan 8.250 nan 0.000 0.454 67 S N -0.147 115.483 115.700 -0.117 0.000 2.436 67 S HA -0.046 4.423 4.470 -0.001 0.000 0.228 67 S C 1.609 176.137 174.600 -0.121 0.000 1.014 67 S CA 0.408 58.541 58.200 -0.111 0.000 0.950 67 S CB -0.011 63.151 63.200 -0.063 0.000 0.784 67 S HN 0.347 nan 8.310 nan 0.000 0.504 68 R N -0.044 120.389 120.500 -0.112 0.000 2.365 68 R HA 0.465 4.804 4.340 -0.001 0.000 0.223 68 R C -0.069 176.155 176.300 -0.128 0.000 0.899 68 R CA -0.121 55.919 56.100 -0.099 0.000 1.059 68 R CB 0.100 30.364 30.300 -0.061 0.000 1.086 68 R HN 0.310 nan 8.270 nan 0.000 0.522 69 L N 0.817 121.930 121.223 -0.183 0.000 2.375 69 L HA 0.327 4.666 4.340 -0.001 0.000 0.271 69 L C 0.076 176.759 176.870 -0.312 0.000 1.107 69 L CA -0.145 54.575 54.840 -0.199 0.000 0.806 69 L CB 1.794 43.766 42.059 -0.145 0.000 1.146 69 L HN -0.052 nan 8.230 nan 0.000 0.447 70 T N 2.285 116.775 114.554 -0.106 0.000 3.829 70 T HA 0.225 4.574 4.350 -0.001 0.000 0.332 70 T C -1.308 173.487 174.700 0.158 0.000 0.845 70 T CA -0.426 61.673 62.100 -0.002 0.000 1.010 70 T CB 0.869 69.697 68.868 -0.066 0.000 1.051 70 T HN 0.273 nan 8.240 nan 0.000 0.465 71 V N 5.513 125.653 119.914 0.378 0.000 2.465 71 V HA 0.880 5.000 4.120 -0.001 0.000 0.279 71 V C 0.048 176.278 176.094 0.226 0.000 1.045 71 V CA 0.338 62.782 62.300 0.240 0.000 0.938 71 V CB 1.366 33.284 31.823 0.158 0.000 0.986 71 V HN 1.162 nan 8.190 nan 0.000 0.467 72 S N 6.071 121.929 115.700 0.264 0.000 2.697 72 S HA 0.830 5.299 4.470 -0.001 0.000 0.289 72 S C -0.889 173.952 174.600 0.403 0.000 1.149 72 S CA -0.980 57.386 58.200 0.276 0.000 0.850 72 S CB 2.238 65.559 63.200 0.202 0.000 1.151 72 S HN 0.975 nan 8.310 nan 0.000 0.491 73 K N -0.430 120.196 120.400 0.377 0.000 2.499 73 K HA 0.664 4.983 4.320 -0.001 0.000 0.277 73 K C -2.186 174.652 176.600 0.397 0.000 1.025 73 K CA -0.803 55.717 56.287 0.389 0.000 0.900 73 K CB 1.957 34.610 32.500 0.256 0.000 1.494 73 K HN 0.595 nan 8.250 nan 0.000 0.442 74 D N 0.696 121.297 120.400 0.335 0.000 2.312 74 D HA 0.114 4.753 4.640 -0.001 0.000 0.229 74 D C -0.209 176.196 176.300 0.174 0.000 1.337 74 D CA -0.197 53.963 54.000 0.267 0.000 0.964 74 D CB 1.842 42.860 40.800 0.363 0.000 1.456 74 D HN 0.639 nan 8.370 nan 0.000 0.547 75 T N 0.581 115.238 114.554 0.171 0.000 2.708 75 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 75 T C 2.063 176.807 174.700 0.073 0.000 1.037 75 T CA 1.880 64.079 62.100 0.166 0.000 1.146 75 T CB -0.046 68.927 68.868 0.175 0.000 0.865 75 T HN 0.473 nan 8.240 nan 0.000 0.435 76 S N 2.499 118.236 115.700 0.061 0.000 2.383 76 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 76 S C 2.240 176.826 174.600 -0.024 0.000 1.030 76 S CA 1.450 59.664 58.200 0.023 0.000 1.002 76 S CB -0.742 62.479 63.200 0.035 0.000 0.829 76 S HN 0.657 nan 8.310 nan 0.000 0.467 77 S N 1.396 117.082 115.700 -0.023 0.000 2.558 77 S HA 0.139 4.608 4.470 -0.001 0.000 0.217 77 S C 0.483 174.959 174.600 -0.207 0.000 0.975 77 S CA -0.120 58.041 58.200 -0.066 0.000 0.912 77 S CB -0.745 62.461 63.200 0.010 0.000 0.776 77 S HN 0.501 nan 8.310 nan 0.000 0.526 78 N N 2.602 121.132 118.700 -0.284 0.000 2.681 78 N HA -0.133 4.606 4.740 -0.001 0.000 0.259 78 N C -0.811 174.039 175.510 -1.100 0.000 1.066 78 N CA 1.172 53.770 53.050 -0.753 0.000 0.717 78 N CB -1.126 36.884 38.487 -0.795 0.000 0.885 78 N HN 0.952 nan 8.380 nan 0.000 0.547 79 Q N -2.339 117.133 119.800 -0.547 0.000 2.426 79 Q HA 0.619 4.958 4.340 -0.001 0.000 0.278 79 Q C -1.502 174.326 176.000 -0.286 0.000 1.007 79 Q CA -0.948 54.607 55.803 -0.414 0.000 0.850 79 Q CB 1.712 30.165 28.738 -0.474 0.000 1.427 79 Q HN -0.033 nan 8.270 nan 0.000 0.391 80 V N 1.960 121.733 119.914 -0.235 0.000 2.667 80 V HA 0.675 4.794 4.120 -0.001 0.000 0.308 80 V C -1.000 174.952 176.094 -0.236 0.000 1.048 80 V CA -0.510 61.724 62.300 -0.110 0.000 0.928 80 V CB 1.358 33.249 31.823 0.114 0.000 1.004 80 V HN 0.693 nan 8.190 nan 0.000 0.444 81 F N 3.352 123.520 119.950 0.362 0.000 2.593 81 F HA 0.824 5.350 4.527 -0.001 0.000 0.320 81 F C -0.488 175.380 175.800 0.113 0.000 1.060 81 F CA -0.968 57.192 58.000 0.267 0.000 0.940 81 F CB 1.868 40.937 39.000 0.115 0.000 1.268 81 F HN 0.273 nan 8.300 nan 0.000 0.475 82 L N 2.495 123.672 121.223 -0.078 0.000 2.476 82 L HA 0.471 4.810 4.340 -0.001 0.000 0.269 82 L C -1.179 175.494 176.870 -0.328 0.000 0.965 82 L CA -0.470 54.105 54.840 -0.440 0.000 0.845 82 L CB 1.704 42.957 42.059 -1.344 0.000 1.259 82 L HN 0.648 nan 8.230 nan 0.000 0.403 83 K N 6.270 126.558 120.400 -0.187 0.000 2.358 83 K HA 0.579 4.899 4.320 -0.001 0.000 0.260 83 K C -1.541 174.967 176.600 -0.154 0.000 0.956 83 K CA -0.638 55.556 56.287 -0.156 0.000 0.834 83 K CB 1.515 33.956 32.500 -0.097 0.000 1.102 83 K HN 0.757 nan 8.250 nan 0.000 0.431 84 I N 3.428 123.902 120.570 -0.161 0.000 2.411 84 I HA 0.230 4.399 4.170 -0.001 0.000 0.284 84 I C -0.737 175.324 176.117 -0.093 0.000 1.012 84 I CA -0.257 60.971 61.300 -0.121 0.000 1.119 84 I CB 1.832 39.766 38.000 -0.110 0.000 1.261 84 I HN 0.589 nan 8.210 nan 0.000 0.448 85 T N 3.898 118.406 114.554 -0.078 0.000 2.899 85 T HA 0.262 4.611 4.350 -0.001 0.000 0.284 85 T C 0.535 175.207 174.700 -0.046 0.000 1.004 85 T CA 0.264 62.327 62.100 -0.062 0.000 1.043 85 T CB 0.793 69.624 68.868 -0.062 0.000 1.013 85 T HN 0.854 nan 8.240 nan 0.000 0.518 86 S N 0.350 116.028 115.700 -0.037 0.000 3.697 86 S HA -0.125 4.344 4.470 -0.001 0.000 0.388 86 S C 0.037 174.627 174.600 -0.017 0.000 0.941 86 S CA 0.055 58.240 58.200 -0.026 0.000 1.247 86 S CB -1.798 61.387 63.200 -0.025 0.000 0.904 86 S HN 0.768 nan 8.310 nan 0.000 0.518 87 V N 1.434 121.339 119.914 -0.016 0.000 2.540 87 V HA 0.219 4.338 4.120 -0.001 0.000 0.297 87 V C 0.550 176.649 176.094 0.008 0.000 1.024 87 V CA 0.561 62.860 62.300 -0.002 0.000 1.105 87 V CB 1.303 33.123 31.823 -0.006 0.000 0.938 87 V HN 0.606 nan 8.190 nan 0.000 0.482 88 D N 3.536 123.948 120.400 0.019 0.000 2.384 88 D HA 0.273 4.913 4.640 -0.001 0.000 0.250 88 D C 1.090 177.409 176.300 0.031 0.000 1.029 88 D CA 0.155 54.166 54.000 0.018 0.000 0.990 88 D CB 2.221 43.031 40.800 0.017 0.000 1.175 88 D HN 0.514 nan 8.370 nan 0.000 0.532 89 T N -0.869 113.698 114.554 0.021 0.000 2.977 89 T HA -0.123 4.226 4.350 -0.001 0.000 0.271 89 T C 1.526 176.249 174.700 0.038 0.000 1.105 89 T CA 1.923 64.038 62.100 0.025 0.000 1.116 89 T CB -0.448 68.423 68.868 0.004 0.000 0.878 89 T HN 0.373 nan 8.240 nan 0.000 0.509 90 S N -0.075 115.647 115.700 0.038 0.000 2.603 90 S HA 0.051 4.520 4.470 -0.001 0.000 0.220 90 S C 1.083 175.721 174.600 0.065 0.000 0.967 90 S CA 0.131 58.357 58.200 0.043 0.000 0.920 90 S CB -0.035 63.185 63.200 0.034 0.000 0.773 90 S HN 0.449 nan 8.310 nan 0.000 0.529 91 D N 1.932 122.385 120.400 0.089 0.000 2.328 91 D HA 0.094 4.733 4.640 -0.001 0.000 0.221 91 D C -0.261 176.161 176.300 0.203 0.000 1.072 91 D CA 0.322 54.414 54.000 0.154 0.000 0.850 91 D CB 0.142 41.034 40.800 0.153 0.000 0.922 91 D HN 0.312 nan 8.370 nan 0.000 0.516 92 T N 1.408 116.043 114.554 0.136 0.000 2.738 92 T HA 0.513 4.862 4.350 -0.001 0.000 0.293 92 T C 0.264 175.031 174.700 0.111 0.000 0.913 92 T CA -0.110 62.078 62.100 0.146 0.000 1.103 92 T CB 0.993 69.925 68.868 0.107 0.000 0.880 92 T HN 0.143 nan 8.240 nan 0.000 0.526 93 A N 2.997 125.898 122.820 0.135 0.000 2.573 93 A HA 0.786 5.105 4.320 -0.001 0.000 0.310 93 A C -0.464 177.159 177.584 0.065 0.000 1.142 93 A CA -0.818 51.230 52.037 0.018 0.000 0.620 93 A CB 1.005 19.895 19.000 -0.182 0.000 1.382 93 A HN 0.560 nan 8.150 nan 0.000 0.545 94 T N 0.257 114.809 114.554 -0.004 0.000 2.791 94 T HA 0.625 4.975 4.350 -0.001 0.000 0.288 94 T C -1.775 172.927 174.700 0.004 0.000 0.999 94 T CA -0.098 62.037 62.100 0.057 0.000 0.952 94 T CB -0.197 68.698 68.868 0.045 0.000 0.938 94 T HN 0.401 nan 8.240 nan 0.000 0.444 95 Y N 5.141 125.491 120.300 0.085 0.000 2.350 95 Y HA 0.408 4.957 4.550 -0.002 0.000 0.340 95 Y C 1.256 177.270 175.900 0.189 0.000 1.006 95 Y CA -0.639 57.603 58.100 0.236 0.000 1.166 95 Y CB 0.620 39.245 38.460 0.276 0.000 1.168 95 Y HN 0.578 nan 8.280 nan 0.000 0.502 96 H N 2.042 121.350 119.070 0.396 0.000 2.569 96 H HA 0.571 5.126 4.556 -0.001 0.000 0.357 96 H C -0.719 174.651 175.328 0.070 0.000 1.153 96 H CA -1.128 55.082 56.048 0.269 0.000 1.193 96 H CB 1.858 31.835 29.762 0.358 0.000 1.602 96 H HN 0.764 nan 8.280 nan 0.000 0.523 97 c N 0.894 119.434 118.600 -0.100 0.000 2.382 97 c HA 0.938 5.507 4.570 -0.001 0.000 0.327 97 c C 0.238 174.123 174.090 -0.342 0.000 1.250 97 c CA -0.695 55.300 56.329 -0.557 0.000 1.707 97 c CB 0.095 41.917 42.510 -1.146 0.000 2.272 97 c HN 0.893 nan 8.230 nan 0.000 0.506 98 A N 3.585 126.119 122.820 -0.476 0.000 2.393 98 A HA 0.777 5.096 4.320 -0.001 0.000 0.306 98 A C -0.220 177.101 177.584 -0.438 0.000 1.050 98 A CA -0.586 51.127 52.037 -0.539 0.000 0.724 98 A CB 0.984 19.247 19.000 -1.229 0.000 1.248 98 A HN 1.003 nan 8.150 nan 0.000 0.424 99 R N 1.743 122.026 120.500 -0.362 0.000 2.489 99 R HA 0.168 4.508 4.340 -0.001 0.000 0.287 99 R C -0.612 175.433 176.300 -0.425 0.000 1.053 99 R CA -0.099 55.733 56.100 -0.446 0.000 1.036 99 R CB 0.284 30.197 30.300 -0.644 0.000 0.966 99 R HN 0.712 nan 8.270 nan 0.000 0.432 100 R N 2.200 122.421 120.500 -0.466 0.000 2.573 100 R HA 0.431 4.770 4.340 -0.001 0.000 0.272 100 R C -0.442 175.775 176.300 -0.138 0.000 1.009 100 R CA -0.562 55.283 56.100 -0.426 0.000 1.059 100 R CB 1.547 31.351 30.300 -0.826 0.000 1.112 100 R HN 0.584 nan 8.270 nan 0.000 0.517 101 T N 1.737 116.390 114.554 0.165 0.000 3.172 101 T HA 0.365 4.714 4.350 -0.001 0.000 0.320 101 T C -1.590 173.431 174.700 0.536 0.000 1.085 101 T CA -0.532 61.743 62.100 0.291 0.000 1.052 101 T CB 0.887 69.808 68.868 0.087 0.000 1.107 101 T HN 0.380 nan 8.240 nan 0.000 0.458 102 F N 3.874 123.985 119.950 0.268 0.000 2.467 102 F HA 0.742 5.268 4.527 -0.001 0.000 0.336 102 F C -0.244 175.574 175.800 0.031 0.000 1.123 102 F CA -0.667 57.378 58.000 0.075 0.000 0.964 102 F CB 1.349 40.318 39.000 -0.052 0.000 1.136 102 F HN 0.499 nan 8.300 nan 0.000 0.447 103 S N 5.559 120.863 115.700 -0.659 0.000 2.541 103 S HA 0.568 5.037 4.470 -0.001 0.000 0.280 103 S C -1.919 172.400 174.600 -0.468 0.000 1.112 103 S CA -0.639 57.243 58.200 -0.529 0.000 0.925 103 S CB 1.508 64.639 63.200 -0.115 0.000 1.067 103 S HN 0.758 nan 8.310 nan 0.000 0.479 104 Y N 2.706 122.732 120.300 -0.457 0.000 2.331 104 Y HA 0.691 5.240 4.550 -0.001 0.000 0.334 104 Y C -1.952 174.066 175.900 0.196 0.000 0.960 104 Y CA -0.839 57.168 58.100 -0.155 0.000 1.130 104 Y CB 1.436 39.793 38.460 -0.171 0.000 1.164 104 Y HN 0.859 nan 8.280 nan 0.000 0.458 105 Y N 5.930 126.132 120.300 -0.162 0.000 2.361 105 Y HA 0.301 4.850 4.550 -0.001 0.000 0.328 105 Y C -1.172 174.747 175.900 0.031 0.000 1.044 105 Y CA -1.697 56.429 58.100 0.045 0.000 1.085 105 Y CB 0.457 39.061 38.460 0.240 0.000 1.194 105 Y HN 0.652 nan 8.280 nan 0.000 0.438 106 Y N 3.446 123.511 120.300 -0.392 0.000 3.305 106 Y HA -0.192 4.358 4.550 -0.001 0.000 0.212 106 Y C 1.447 177.163 175.900 -0.307 0.000 1.248 106 Y CA 1.721 59.624 58.100 -0.328 0.000 1.359 106 Y CB -1.257 37.024 38.460 -0.299 0.000 1.407 106 Y HN 1.022 nan 8.280 nan 0.000 0.572 107 G N -1.850 106.700 108.800 -0.417 0.000 2.241 107 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 107 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 107 G C 0.274 174.858 174.900 -0.527 0.000 0.998 107 G CA 0.183 45.072 45.100 -0.352 0.000 0.621 107 G HN 0.671 nan 8.290 nan 0.000 0.519 108 S N 0.478 115.817 115.700 -0.602 0.000 2.578 108 S HA 0.745 5.215 4.470 -0.001 0.000 0.283 108 S C 0.123 174.202 174.600 -0.869 0.000 1.195 108 S CA -0.062 57.770 58.200 -0.612 0.000 1.050 108 S CB 1.892 64.774 63.200 -0.531 0.000 1.012 108 S HN 0.545 nan 8.310 nan 0.000 0.511 109 S N 1.491 116.761 115.700 -0.718 0.000 2.537 109 S HA 0.777 5.246 4.470 -0.001 0.000 0.301 109 S C -1.138 172.862 174.600 -0.999 0.000 1.092 109 S CA -0.608 57.282 58.200 -0.517 0.000 1.048 109 S CB 0.395 63.636 63.200 0.067 0.000 1.053 109 S HN 0.538 nan 8.310 nan 0.000 0.501 110 F N 1.190 120.875 119.950 -0.441 0.000 2.573 110 F HA 0.495 5.021 4.527 -0.001 0.000 0.316 110 F C -1.067 174.317 175.800 -0.693 0.000 1.148 110 F CA -0.934 56.774 58.000 -0.486 0.000 0.940 110 F CB 1.023 39.798 39.000 -0.376 0.000 1.214 110 F HN 0.439 nan 8.300 nan 0.000 0.448 111 Y N 1.757 121.978 120.300 -0.133 0.000 2.429 111 Y HA 0.689 5.238 4.550 -0.001 0.000 0.342 111 Y C -0.909 174.809 175.900 -0.303 0.000 1.004 111 Y CA -1.422 56.646 58.100 -0.053 0.000 1.075 111 Y CB 1.520 40.004 38.460 0.040 0.000 1.214 111 Y HN 0.462 nan 8.280 nan 0.000 0.455 112 Y N 0.672 121.077 120.300 0.175 0.000 2.570 112 Y HA 0.568 5.117 4.550 -0.001 0.000 0.345 112 Y C -1.143 174.699 175.900 -0.096 0.000 1.014 112 Y CA -1.708 56.457 58.100 0.108 0.000 1.063 112 Y CB 1.482 39.989 38.460 0.079 0.000 1.272 112 Y HN 0.433 nan 8.280 nan 0.000 0.477 113 F N 1.387 121.494 119.950 0.262 0.000 2.371 113 F HA 0.237 4.763 4.527 -0.001 0.000 0.343 113 F C 0.994 176.910 175.800 0.194 0.000 1.150 113 F CA -0.643 57.412 58.000 0.092 0.000 1.220 113 F CB 0.293 39.392 39.000 0.164 0.000 1.475 113 F HN 0.670 nan 8.300 nan 0.000 0.521 114 D N 1.068 121.565 120.400 0.161 0.000 2.127 114 D HA -0.128 4.511 4.640 -0.001 0.000 0.206 114 D C 0.190 176.607 176.300 0.195 0.000 0.989 114 D CA 1.352 55.415 54.000 0.106 0.000 0.877 114 D CB 0.296 41.043 40.800 -0.089 0.000 1.042 114 D HN 0.286 nan 8.370 nan 0.000 0.455 115 N N -0.106 118.637 118.700 0.071 0.000 2.372 115 N HA 0.152 4.891 4.740 -0.001 0.000 0.291 115 N C -1.147 174.478 175.510 0.192 0.000 1.024 115 N CA -0.350 52.808 53.050 0.180 0.000 0.873 115 N CB 1.374 39.905 38.487 0.074 0.000 1.206 115 N HN 0.131 nan 8.380 nan 0.000 0.486 116 W N 0.432 121.756 121.300 0.040 0.000 2.570 116 W HA 0.544 5.203 4.660 -0.002 0.000 0.337 116 W C 0.885 177.455 176.519 0.085 0.000 1.067 116 W CA -0.546 56.835 57.345 0.059 0.000 1.229 116 W CB 0.861 30.346 29.460 0.042 0.000 1.355 116 W HN 0.409 nan 8.180 nan 0.000 0.555 117 G N 0.383 109.381 108.800 0.331 0.000 2.580 117 G HA2 0.167 4.126 3.960 -0.001 0.000 0.278 117 G HA3 0.167 4.126 3.960 -0.001 0.000 0.278 117 G C 0.162 175.255 174.900 0.323 0.000 1.212 117 G CA -0.480 44.766 45.100 0.242 0.000 0.939 117 G HN 0.610 nan 8.290 nan 0.000 0.513 118 Q N -0.543 119.379 119.800 0.204 0.000 2.451 118 Q HA 0.244 4.583 4.340 -0.001 0.000 0.206 118 Q C 1.242 177.280 176.000 0.064 0.000 0.947 118 Q CA 0.575 56.487 55.803 0.183 0.000 0.937 118 Q CB 0.129 28.931 28.738 0.107 0.000 1.025 118 Q HN 1.013 nan 8.270 nan 0.000 0.511 119 G N 0.358 109.134 108.800 -0.041 0.000 2.712 119 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.686 119 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.686 119 G C -0.610 174.242 174.900 -0.082 0.000 1.321 119 G CA -0.600 44.314 45.100 -0.311 0.000 0.813 119 G HN 0.069 nan 8.290 nan 0.000 0.599 120 T N 1.551 116.106 114.554 0.002 0.000 2.824 120 T HA 0.740 5.089 4.350 -0.001 0.000 0.282 120 T C 0.670 175.445 174.700 0.124 0.000 0.993 120 T CA 0.222 62.371 62.100 0.081 0.000 0.967 120 T CB 1.488 70.433 68.868 0.130 0.000 0.960 120 T HN 1.264 nan 8.240 nan 0.000 0.441 121 T N 1.347 115.960 114.554 0.099 0.000 2.913 121 T HA 0.738 5.088 4.350 -0.001 0.000 0.287 121 T C -0.498 174.297 174.700 0.159 0.000 1.008 121 T CA -0.871 61.306 62.100 0.129 0.000 1.067 121 T CB 1.050 69.971 68.868 0.087 0.000 0.996 121 T HN 0.398 nan 8.240 nan 0.000 0.513 122 L N 1.138 122.484 121.223 0.203 0.000 2.464 122 L HA 0.671 5.010 4.340 -0.001 0.000 0.266 122 L C -0.598 176.387 176.870 0.192 0.000 0.965 122 L CA -0.268 54.687 54.840 0.191 0.000 0.833 122 L CB 2.561 44.760 42.059 0.234 0.000 1.296 122 L HN 0.980 nan 8.230 nan 0.000 0.405 123 T N 4.341 119.003 114.554 0.179 0.000 2.815 123 T HA 0.641 4.990 4.350 -0.001 0.000 0.289 123 T C -1.209 173.618 174.700 0.212 0.000 1.000 123 T CA -0.405 61.822 62.100 0.212 0.000 0.958 123 T CB 0.808 69.834 68.868 0.264 0.000 0.944 123 T HN 0.400 nan 8.240 nan 0.000 0.442 124 V N 5.174 125.183 119.914 0.159 0.000 2.334 124 V HA 0.664 4.783 4.120 -0.001 0.000 0.267 124 V C 0.279 176.422 176.094 0.080 0.000 1.040 124 V CA -0.493 61.873 62.300 0.110 0.000 0.866 124 V CB 0.761 32.629 31.823 0.075 0.000 1.019 124 V HN 0.926 nan 8.190 nan 0.000 0.468 125 S N 2.938 118.671 115.700 0.056 0.000 2.572 125 S HA 0.339 4.808 4.470 -0.001 0.000 0.274 125 S C 0.492 174.987 174.600 -0.175 0.000 1.150 125 S CA -0.132 58.011 58.200 -0.096 0.000 0.944 125 S CB 1.914 64.977 63.200 -0.228 0.000 1.071 125 S HN 0.861 nan 8.310 nan 0.000 0.479 126 S N 2.776 118.377 115.700 -0.166 0.000 2.763 126 S HA 0.570 5.040 4.470 -0.001 0.000 0.237 126 S C 0.424 174.907 174.600 -0.195 0.000 0.966 126 S CA -0.144 57.971 58.200 -0.141 0.000 1.017 126 S CB -0.227 62.918 63.200 -0.091 0.000 0.780 126 S HN 0.961 nan 8.310 nan 0.000 0.476 127 A N 1.320 123.930 122.820 -0.350 0.000 2.356 127 A HA 0.727 5.046 4.320 -0.001 0.000 0.323 127 A C 0.001 177.358 177.584 -0.377 0.000 1.119 127 A CA -0.911 50.903 52.037 -0.372 0.000 0.790 127 A CB 1.076 19.800 19.000 -0.461 0.000 1.273 127 A HN 0.216 nan 8.150 nan 0.000 0.452 128 K N 0.685 120.983 120.400 -0.170 0.000 2.102 128 K HA 0.275 4.595 4.320 -0.001 0.000 0.244 128 K C 0.544 177.202 176.600 0.096 0.000 1.021 128 K CA 0.096 56.366 56.287 -0.028 0.000 0.913 128 K CB 0.504 33.011 32.500 0.011 0.000 1.062 128 K HN 0.843 nan 8.250 nan 0.000 0.485 129 T N -0.595 114.095 114.554 0.227 0.000 4.282 129 T HA 0.036 4.385 4.350 -0.001 0.000 0.231 129 T C 0.049 174.938 174.700 0.316 0.000 1.004 129 T CA -0.371 61.951 62.100 0.371 0.000 1.146 129 T CB -1.233 67.799 68.868 0.273 0.000 1.285 129 T HN 0.275 nan 8.240 nan 0.000 0.971 130 T N 7.137 121.876 114.554 0.310 0.000 2.870 130 T HA 0.287 4.636 4.350 -0.001 0.000 0.300 130 T C -1.971 172.877 174.700 0.247 0.000 0.989 130 T CA -0.853 61.381 62.100 0.222 0.000 1.139 130 T CB 0.750 69.716 68.868 0.163 0.000 0.920 130 T HN 0.498 nan 8.240 nan 0.000 0.537 131 P HA 0.314 nan 4.420 nan 0.000 0.279 131 P C -2.673 174.635 177.300 0.014 0.000 1.252 131 P CA -2.033 61.132 63.100 0.110 0.000 0.811 131 P CB 0.173 31.947 31.700 0.124 0.000 1.035 132 P HA 0.126 nan 4.420 nan 0.000 0.274 132 P C -0.565 176.706 177.300 -0.049 0.000 1.246 132 P CA -0.123 62.958 63.100 -0.032 0.000 0.795 132 P CB 0.535 32.128 31.700 -0.178 0.000 1.006 133 S N 0.347 116.018 115.700 -0.048 0.000 2.640 133 S HA 0.340 4.809 4.470 -0.001 0.000 0.320 133 S C -0.199 174.173 174.600 -0.381 0.000 1.097 133 S CA -0.584 57.490 58.200 -0.210 0.000 1.092 133 S CB 0.582 63.703 63.200 -0.133 0.000 0.988 133 S HN 0.166 nan 8.310 nan 0.000 0.470 134 V N 4.593 124.252 119.914 -0.424 0.000 2.509 134 V HA 0.523 4.643 4.120 -0.001 0.000 0.284 134 V C -0.871 174.907 176.094 -0.526 0.000 1.047 134 V CA -0.449 61.646 62.300 -0.342 0.000 0.952 134 V CB 0.229 31.932 31.823 -0.200 0.000 0.988 134 V HN 0.766 nan 8.190 nan 0.000 0.469 135 Y N 4.558 124.871 120.300 0.021 0.000 2.633 135 Y HA 0.701 5.251 4.550 -0.002 0.000 0.339 135 Y C -2.419 173.507 175.900 0.044 0.000 1.045 135 Y CA -2.601 55.519 58.100 0.032 0.000 1.098 135 Y CB 2.300 40.782 38.460 0.037 0.000 1.296 135 Y HN 0.402 nan 8.280 nan 0.000 0.494 136 P HA 0.461 nan 4.420 nan 0.000 0.298 136 P C -1.517 175.873 177.300 0.150 0.000 1.334 136 P CA -0.529 62.675 63.100 0.172 0.000 0.942 136 P CB 2.161 33.957 31.700 0.159 0.000 1.162 137 L N 1.949 123.248 121.223 0.127 0.000 2.345 137 L HA 0.710 5.049 4.340 -0.001 0.000 0.274 137 L C 0.150 177.026 176.870 0.010 0.000 0.999 137 L CA -0.602 54.280 54.840 0.071 0.000 0.849 137 L CB 1.507 43.605 42.059 0.065 0.000 1.220 137 L HN 0.405 nan 8.230 nan 0.000 0.422 138 A N 4.615 127.451 122.820 0.025 0.000 2.380 138 A HA 0.928 5.247 4.320 -0.001 0.000 0.315 138 A C -2.482 175.120 177.584 0.030 0.000 1.101 138 A CA -1.441 50.595 52.037 -0.001 0.000 0.771 138 A CB 0.963 20.063 19.000 0.167 0.000 1.287 138 A HN 0.465 nan 8.150 nan 0.000 0.436 139 P HA 0.164 nan 4.420 nan 0.000 0.263 139 P C 0.582 177.935 177.300 0.087 0.000 1.195 139 P CA 0.514 63.645 63.100 0.052 0.000 0.762 139 P CB 0.526 32.273 31.700 0.078 0.000 0.799 140 G N 2.032 110.864 108.800 0.054 0.000 2.468 140 G HA2 0.012 3.971 3.960 -0.001 0.000 0.264 140 G HA3 0.012 3.971 3.960 -0.001 0.000 0.264 140 G C -0.307 174.624 174.900 0.051 0.000 1.460 140 G CA -0.615 44.516 45.100 0.052 0.000 1.060 140 G HN 0.726 nan 8.290 nan 0.000 0.543 141 C N 0.785 120.108 119.300 0.038 0.000 2.583 141 C HA 0.433 4.892 4.460 -0.001 0.000 0.399 141 C C 1.498 176.505 174.990 0.029 0.000 1.437 141 C CA 0.410 59.447 59.018 0.032 0.000 1.423 141 C CB -2.304 25.450 27.740 0.022 0.000 2.366 141 C HN 2.006 nan 8.230 nan 0.000 0.624 142 G N 5.691 114.511 108.800 0.035 0.000 2.422 142 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.290 142 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.290 142 G C -0.330 174.590 174.900 0.032 0.000 1.059 142 G CA 0.497 45.616 45.100 0.031 0.000 1.242 142 G HN 0.847 nan 8.290 nan 0.000 0.520 143 D N -1.172 119.255 120.400 0.044 0.000 2.218 143 D HA 0.093 4.732 4.640 -0.001 0.000 0.307 143 D C 2.201 178.531 176.300 0.051 0.000 1.086 143 D CA 0.792 54.815 54.000 0.039 0.000 0.886 143 D CB -0.045 40.777 40.800 0.036 0.000 1.645 143 D HN 0.275 nan 8.370 nan 0.000 0.523 144 T N 0.598 115.202 114.554 0.084 0.000 3.155 144 T HA -0.032 4.317 4.350 -0.001 0.000 0.264 144 T C 0.873 175.621 174.700 0.079 0.000 1.160 144 T CA 0.765 62.933 62.100 0.113 0.000 1.075 144 T CB -0.754 68.227 68.868 0.188 0.000 0.921 144 T HN 0.207 nan 8.240 nan 0.000 0.533 145 T N 0.608 115.194 114.554 0.053 0.000 2.978 145 T HA 0.559 4.908 4.350 -0.001 0.000 0.278 145 T C 0.443 175.162 174.700 0.031 0.000 0.945 145 T CA -0.410 61.713 62.100 0.038 0.000 1.070 145 T CB 0.300 69.184 68.868 0.028 0.000 0.948 145 T HN 0.400 nan 8.240 nan 0.000 0.617 146 G N 0.651 109.472 108.800 0.034 0.000 2.328 146 G HA2 0.362 4.321 3.960 -0.001 0.000 0.295 146 G HA3 0.362 4.321 3.960 -0.001 0.000 0.295 146 G C 0.299 175.216 174.900 0.029 0.000 1.413 146 G CA -0.172 44.944 45.100 0.026 0.000 0.817 146 G HN 0.295 nan 8.290 nan 0.000 0.546 147 S N -1.264 114.449 115.700 0.021 0.000 2.447 147 S HA 0.164 4.634 4.470 -0.001 0.000 0.233 147 S C 1.241 175.855 174.600 0.025 0.000 1.006 147 S CA 1.835 60.048 58.200 0.022 0.000 0.957 147 S CB -0.447 62.762 63.200 0.014 0.000 0.773 147 S HN 1.836 nan 8.310 nan 0.000 0.507 148 S N -0.720 114.992 115.700 0.020 0.000 2.627 148 S HA 0.750 5.220 4.470 -0.001 0.000 0.283 148 S C -1.054 173.553 174.600 0.011 0.000 1.127 148 S CA -0.702 57.507 58.200 0.014 0.000 0.863 148 S CB 1.793 64.991 63.200 -0.003 0.000 1.121 148 S HN 0.189 nan 8.310 nan 0.000 0.479 149 V N 1.184 121.093 119.914 -0.008 0.000 2.656 149 V HA 0.741 4.861 4.120 -0.001 0.000 0.307 149 V C -1.030 174.977 176.094 -0.145 0.000 1.051 149 V CA -0.159 62.111 62.300 -0.049 0.000 0.893 149 V CB 2.154 33.980 31.823 0.004 0.000 0.999 149 V HN 1.129 nan 8.190 nan 0.000 0.426 150 T N 7.996 122.451 114.554 -0.165 0.000 2.772 150 T HA 0.655 5.004 4.350 -0.001 0.000 0.288 150 T C -0.559 173.977 174.700 -0.272 0.000 0.994 150 T CA -0.164 61.818 62.100 -0.197 0.000 0.951 150 T CB 0.975 69.771 68.868 -0.120 0.000 0.933 150 T HN 0.404 nan 8.240 nan 0.000 0.447 151 L N 2.244 123.244 121.223 -0.371 0.000 2.335 151 L HA 0.968 5.307 4.340 -0.001 0.000 0.268 151 L C 0.836 177.563 176.870 -0.238 0.000 1.016 151 L CA -0.174 54.441 54.840 -0.374 0.000 0.805 151 L CB 1.477 43.222 42.059 -0.522 0.000 1.311 151 L HN 0.844 nan 8.230 nan 0.000 0.456 152 G N -1.485 107.325 108.800 0.016 0.000 2.600 152 G HA2 0.526 4.485 3.960 -0.001 0.000 0.293 152 G HA3 0.526 4.485 3.960 -0.001 0.000 0.293 152 G C -2.260 172.916 174.900 0.460 0.000 1.408 152 G CA -0.395 44.863 45.100 0.263 0.000 0.782 152 G HN 0.635 nan 8.290 nan 0.000 0.482 153 c N 0.171 119.029 118.600 0.430 0.000 2.516 153 c HA 0.615 5.184 4.570 -0.001 0.000 0.338 153 c C -0.724 173.477 174.090 0.184 0.000 1.132 153 c CA -0.668 55.801 56.329 0.233 0.000 1.310 153 c CB 0.466 42.994 42.510 0.029 0.000 1.898 153 c HN 0.817 nan 8.230 nan 0.000 0.452 154 L N 7.401 128.733 121.223 0.181 0.000 2.315 154 L HA 0.520 4.859 4.340 -0.001 0.000 0.278 154 L C -0.365 176.630 176.870 0.209 0.000 1.088 154 L CA 0.322 55.286 54.840 0.205 0.000 0.899 154 L CB 0.574 42.778 42.059 0.241 0.000 1.277 154 L HN 0.505 nan 8.230 nan 0.000 0.431 155 V N 6.145 126.153 119.914 0.156 0.000 2.372 155 V HA 0.387 4.506 4.120 -0.001 0.000 0.261 155 V C 0.298 176.548 176.094 0.260 0.000 1.055 155 V CA -0.373 62.003 62.300 0.127 0.000 0.930 155 V CB 0.167 32.013 31.823 0.037 0.000 1.031 155 V HN 0.829 nan 8.190 nan 0.000 0.479 156 K N 2.743 123.298 120.400 0.260 0.000 2.439 156 K HA 0.812 5.131 4.320 -0.001 0.000 0.260 156 K C 0.448 177.194 176.600 0.244 0.000 1.032 156 K CA -0.393 56.061 56.287 0.279 0.000 0.882 156 K CB 1.880 34.517 32.500 0.228 0.000 1.420 156 K HN 0.860 nan 8.250 nan 0.000 0.455 157 G N 0.772 109.663 108.800 0.151 0.000 2.295 157 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.287 157 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.287 157 G C -0.667 174.328 174.900 0.159 0.000 1.055 157 G CA 1.071 46.239 45.100 0.113 0.000 0.922 157 G HN 0.749 nan 8.290 nan 0.000 0.503 158 Y N -2.344 118.007 120.300 0.085 0.000 2.587 158 Y HA 0.885 5.434 4.550 -0.001 0.000 0.337 158 Y C -0.535 175.554 175.900 0.315 0.000 1.065 158 Y CA -3.079 55.036 58.100 0.026 0.000 1.126 158 Y CB 1.588 39.867 38.460 -0.303 0.000 1.279 158 Y HN 0.491 nan 8.280 nan 0.000 0.489 159 F N 3.325 123.494 119.950 0.365 0.000 2.652 159 F HA 0.544 5.070 4.527 -0.001 0.000 0.320 159 F C -3.005 173.094 175.800 0.498 0.000 1.115 159 F CA -1.920 56.344 58.000 0.440 0.000 1.053 159 F CB 2.064 41.196 39.000 0.220 0.000 1.297 159 F HN 0.461 nan 8.300 nan 0.000 0.471 160 P HA 0.214 nan 4.420 nan 0.000 0.328 160 P C -0.792 176.453 177.300 -0.092 0.000 1.305 160 P CA -0.122 62.645 63.100 -0.556 0.000 0.745 160 P CB 0.758 32.088 31.700 -0.616 0.000 1.462 161 E N -0.410 119.502 120.200 -0.480 0.000 2.428 161 E HA 0.207 4.556 4.350 -0.001 0.000 0.257 161 E C -0.731 175.798 176.600 -0.118 0.000 1.197 161 E CA 0.529 56.611 56.400 -0.530 0.000 0.974 161 E CB -0.417 28.940 29.700 -0.571 0.000 0.976 161 E HN 0.402 nan 8.360 nan 0.000 0.463 162 S N -0.822 114.831 115.700 -0.078 0.000 3.581 162 S HA -0.053 4.417 4.470 -0.001 0.000 0.763 162 S C -1.172 173.395 174.600 -0.054 0.000 0.502 162 S CA 0.346 58.508 58.200 -0.064 0.000 1.470 162 S CB -1.050 62.105 63.200 -0.075 0.000 0.924 162 S HN 0.569 nan 8.310 nan 0.000 1.062 163 V N 4.332 124.154 119.914 -0.153 0.000 2.971 163 V HA 0.939 5.058 4.120 -0.001 0.000 0.309 163 V C -0.328 175.671 176.094 -0.160 0.000 1.130 163 V CA 0.335 62.492 62.300 -0.239 0.000 0.964 163 V CB 2.558 33.966 31.823 -0.692 0.000 1.029 163 V HN 1.089 nan 8.190 nan 0.000 0.427 164 T N 2.657 117.132 114.554 -0.133 0.000 2.840 164 T HA 0.710 5.059 4.350 -0.001 0.000 0.287 164 T C -0.925 173.704 174.700 -0.118 0.000 0.991 164 T CA -0.629 61.411 62.100 -0.099 0.000 0.964 164 T CB 1.254 70.077 68.868 -0.074 0.000 0.954 164 T HN 0.598 nan 8.240 nan 0.000 0.438 165 V N 3.945 123.795 119.914 -0.106 0.000 2.350 165 V HA 0.664 4.784 4.120 -0.001 0.000 0.276 165 V C 0.640 176.641 176.094 -0.154 0.000 1.028 165 V CA -0.684 61.513 62.300 -0.172 0.000 0.860 165 V CB 0.761 32.504 31.823 -0.134 0.000 0.990 165 V HN 1.152 nan 8.190 nan 0.000 0.453 166 T N 0.567 114.985 114.554 -0.227 0.000 2.812 166 T HA 0.514 4.864 4.350 -0.001 0.000 0.282 166 T C -1.002 173.589 174.700 -0.181 0.000 0.990 166 T CA -0.542 61.490 62.100 -0.114 0.000 0.960 166 T CB 0.998 69.830 68.868 -0.059 0.000 0.948 166 T HN 0.522 nan 8.240 nan 0.000 0.438 167 W N 2.778 124.070 121.300 -0.013 0.000 1.714 167 W HA 0.396 5.056 4.660 -0.001 0.000 0.363 167 W C 0.644 177.160 176.519 -0.004 0.000 0.724 167 W CA -0.903 56.437 57.345 -0.007 0.000 1.804 167 W CB -0.357 29.097 29.460 -0.010 0.000 1.900 167 W HN 0.720 nan 8.180 nan 0.000 0.296 168 N N 0.964 119.743 118.700 0.131 0.000 2.509 168 N HA 0.017 4.756 4.740 -0.001 0.000 0.239 168 N C 0.366 175.937 175.510 0.103 0.000 1.215 168 N CA -0.264 52.841 53.050 0.093 0.000 0.882 168 N CB 0.190 38.701 38.487 0.040 0.000 1.189 168 N HN 0.069 nan 8.380 nan 0.000 0.490 169 S N -0.458 115.339 115.700 0.162 0.000 2.563 169 S HA -0.016 4.453 4.470 -0.001 0.000 0.269 169 S C 1.817 176.481 174.600 0.107 0.000 1.364 169 S CA -0.287 58.007 58.200 0.156 0.000 1.010 169 S CB 0.858 64.181 63.200 0.206 0.000 0.877 169 S HN 0.511 nan 8.310 nan 0.000 0.549 170 G N 1.079 109.940 108.800 0.101 0.000 2.545 170 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 170 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 170 G C 0.734 175.677 174.900 0.070 0.000 1.218 170 G CA 0.867 46.013 45.100 0.076 0.000 0.787 170 G HN 0.667 nan 8.290 nan 0.000 0.571 171 S N 0.626 116.374 115.700 0.080 0.000 3.530 171 S HA 0.379 4.848 4.470 -0.001 0.000 0.279 171 S C 0.438 175.077 174.600 0.065 0.000 1.280 171 S CA -0.666 57.573 58.200 0.065 0.000 0.946 171 S CB -0.706 62.536 63.200 0.070 0.000 1.501 171 S HN 0.333 nan 8.310 nan 0.000 0.498 172 L N 4.698 125.957 121.223 0.060 0.000 2.581 172 L HA -0.007 4.332 4.340 -0.001 0.000 0.299 172 L C 0.838 177.735 176.870 0.045 0.000 1.261 172 L CA 0.015 54.895 54.840 0.066 0.000 0.866 172 L CB 0.353 42.444 42.059 0.052 0.000 1.113 172 L HN 0.739 nan 8.230 nan 0.000 0.514 173 S N 2.051 117.790 115.700 0.065 0.000 2.558 173 S HA 0.025 4.494 4.470 -0.001 0.000 0.291 173 S C 0.774 175.355 174.600 -0.032 0.000 1.306 173 S CA -0.131 58.067 58.200 -0.003 0.000 1.056 173 S CB 1.059 64.292 63.200 0.056 0.000 0.836 173 S HN 0.799 nan 8.310 nan 0.000 0.504 174 S N 1.502 117.154 115.700 -0.080 0.000 3.249 174 S HA 0.236 4.705 4.470 -0.001 0.000 0.237 174 S C 0.437 174.974 174.600 -0.106 0.000 1.007 174 S CA -0.214 57.944 58.200 -0.070 0.000 0.811 174 S CB -0.315 62.853 63.200 -0.054 0.000 0.832 174 S HN 0.615 nan 8.310 nan 0.000 0.573 175 S N 2.338 117.959 115.700 -0.130 0.000 2.921 175 S HA 0.599 5.068 4.470 -0.001 0.000 0.244 175 S C -0.682 173.783 174.600 -0.226 0.000 1.291 175 S CA -0.525 57.580 58.200 -0.157 0.000 1.010 175 S CB 0.753 63.922 63.200 -0.051 0.000 1.255 175 S HN 0.387 nan 8.310 nan 0.000 0.492 176 V N 3.706 123.447 119.914 -0.288 0.000 2.407 176 V HA 0.329 4.448 4.120 -0.001 0.000 0.278 176 V C -0.487 175.399 176.094 -0.346 0.000 1.037 176 V CA -0.607 61.546 62.300 -0.245 0.000 0.900 176 V CB 0.700 32.469 31.823 -0.090 0.000 0.983 176 V HN 0.712 nan 8.190 nan 0.000 0.459 177 H N 1.586 120.603 119.070 -0.088 0.000 2.786 177 H HA 0.418 4.973 4.556 -0.001 0.000 0.284 177 H C -0.071 175.121 175.328 -0.227 0.000 1.104 177 H CA -0.293 55.619 56.048 -0.227 0.000 1.339 177 H CB 1.098 30.705 29.762 -0.258 0.000 1.427 177 H HN 0.601 nan 8.280 nan 0.000 0.497 178 T N 4.339 118.828 114.554 -0.109 0.000 2.743 178 T HA 0.246 4.596 4.350 -0.001 0.000 0.293 178 T C -0.038 174.575 174.700 -0.145 0.000 0.945 178 T CA -0.402 61.714 62.100 0.028 0.000 1.030 178 T CB 0.080 68.987 68.868 0.064 0.000 0.912 178 T HN 0.198 nan 8.240 nan 0.000 0.483 179 F N 3.138 123.159 119.950 0.117 0.000 2.380 179 F HA 0.470 4.997 4.527 -0.001 0.000 0.321 179 F C -1.788 174.065 175.800 0.089 0.000 1.103 179 F CA -2.652 55.405 58.000 0.095 0.000 1.067 179 F CB -0.108 38.943 39.000 0.085 0.000 1.265 179 F HN 0.324 nan 8.300 nan 0.000 0.517 180 P HA 0.240 nan 4.420 nan 0.000 0.271 180 P C -1.095 176.315 177.300 0.184 0.000 1.216 180 P CA -0.335 62.869 63.100 0.172 0.000 0.771 180 P CB 0.548 32.333 31.700 0.142 0.000 0.864 181 A N 3.911 126.831 122.820 0.167 0.000 2.440 181 A HA 0.351 4.670 4.320 -0.001 0.000 0.251 181 A C -0.257 177.443 177.584 0.192 0.000 1.089 181 A CA -0.090 52.062 52.037 0.191 0.000 0.779 181 A CB -0.414 18.689 19.000 0.171 0.000 1.022 181 A HN 0.532 nan 8.150 nan 0.000 0.492 182 L N 2.565 123.892 121.223 0.172 0.000 2.322 182 L HA 0.390 4.729 4.340 -0.001 0.000 0.281 182 L C -0.524 176.396 176.870 0.083 0.000 1.014 182 L CA -0.906 54.007 54.840 0.122 0.000 0.815 182 L CB 1.633 43.737 42.059 0.075 0.000 1.247 182 L HN 0.652 nan 8.230 nan 0.000 0.421 183 L N 3.626 124.863 121.223 0.023 0.000 2.290 183 L HA 0.352 4.692 4.340 -0.001 0.000 0.284 183 L C -0.617 176.188 176.870 -0.108 0.000 1.078 183 L CA 0.525 55.267 54.840 -0.164 0.000 0.815 183 L CB 0.840 42.770 42.059 -0.215 0.000 1.162 183 L HN 0.589 nan 8.230 nan 0.000 0.435 184 Q N 2.703 122.423 119.800 -0.134 0.000 2.289 184 Q HA 0.370 4.709 4.340 -0.001 0.000 0.270 184 Q C 0.191 176.136 176.000 -0.091 0.000 1.038 184 Q CA -0.091 55.664 55.803 -0.081 0.000 0.812 184 Q CB 1.933 30.643 28.738 -0.046 0.000 1.300 184 Q HN 0.767 nan 8.270 nan 0.000 0.427 185 S N 0.389 116.046 115.700 -0.072 0.000 3.477 185 S HA -0.297 4.172 4.470 -0.001 0.000 0.357 185 S C 0.967 175.507 174.600 -0.099 0.000 1.083 185 S CA 1.337 59.495 58.200 -0.070 0.000 1.042 185 S CB -2.095 61.074 63.200 -0.051 0.000 0.911 185 S HN 1.821 nan 8.310 nan 0.000 0.490 186 G N -0.843 107.881 108.800 -0.127 0.000 2.205 186 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.261 186 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.261 186 G C -0.059 174.741 174.900 -0.167 0.000 0.980 186 G CA 0.375 45.375 45.100 -0.168 0.000 0.632 186 G HN 1.255 nan 8.290 nan 0.000 0.533 187 L N -0.507 120.623 121.223 -0.156 0.000 2.354 187 L HA 0.730 5.070 4.340 -0.001 0.000 0.269 187 L C 0.383 177.091 176.870 -0.269 0.000 1.005 187 L CA -1.670 53.098 54.840 -0.119 0.000 0.819 187 L CB 1.236 43.274 42.059 -0.035 0.000 1.311 187 L HN 0.063 nan 8.230 nan 0.000 0.423 188 Y N -0.168 119.939 120.300 -0.322 0.000 2.340 188 Y HA 0.571 5.120 4.550 -0.001 0.000 0.327 188 Y C 0.438 176.059 175.900 -0.465 0.000 1.321 188 Y CA -0.303 57.485 58.100 -0.520 0.000 1.433 188 Y CB 1.391 39.267 38.460 -0.972 0.000 1.373 188 Y HN 0.414 nan 8.280 nan 0.000 0.538 189 T N 2.178 116.707 114.554 -0.042 0.000 3.097 189 T HA 0.561 4.910 4.350 -0.001 0.000 0.332 189 T C -1.047 173.769 174.700 0.193 0.000 1.269 189 T CA -0.873 61.288 62.100 0.102 0.000 1.076 189 T CB 1.176 70.088 68.868 0.075 0.000 1.209 189 T HN 0.590 nan 8.240 nan 0.000 0.474 190 M N 0.499 120.260 119.600 0.269 0.000 3.213 190 M HA 0.944 5.423 4.480 -0.001 0.000 0.278 190 M C -1.166 175.266 176.300 0.220 0.000 1.332 190 M CA -0.767 54.683 55.300 0.249 0.000 0.810 190 M CB 1.808 34.581 32.600 0.290 0.000 1.676 190 M HN 0.549 nan 8.290 nan 0.000 0.463 191 S N -0.453 115.395 115.700 0.245 0.000 2.558 191 S HA 0.786 5.255 4.470 -0.001 0.000 0.277 191 S C -1.350 173.489 174.600 0.399 0.000 1.143 191 S CA -0.172 58.178 58.200 0.250 0.000 0.865 191 S CB 1.306 64.595 63.200 0.149 0.000 1.102 191 S HN 1.378 nan 8.310 nan 0.000 0.454 192 S N 1.011 116.951 115.700 0.401 0.000 2.600 192 S HA 0.923 5.392 4.470 -0.001 0.000 0.300 192 S C -0.826 174.097 174.600 0.538 0.000 1.087 192 S CA 0.060 58.568 58.200 0.513 0.000 0.965 192 S CB 1.429 64.951 63.200 0.535 0.000 1.089 192 S HN 2.003 nan 8.310 nan 0.000 0.496 193 S N 1.459 117.398 115.700 0.398 0.000 2.536 193 S HA 0.737 5.207 4.470 -0.001 0.000 0.271 193 S C -1.392 173.069 174.600 -0.231 0.000 1.134 193 S CA -0.699 57.558 58.200 0.094 0.000 0.897 193 S CB 1.233 64.549 63.200 0.194 0.000 1.094 193 S HN 1.002 nan 8.310 nan 0.000 0.473 194 V N 2.056 121.582 119.914 -0.645 0.000 2.709 194 V HA 0.757 4.876 4.120 -0.001 0.000 0.308 194 V C -0.958 174.885 176.094 -0.418 0.000 1.062 194 V CA -0.160 61.746 62.300 -0.656 0.000 0.901 194 V CB 2.325 33.437 31.823 -1.185 0.000 1.003 194 V HN 1.122 nan 8.190 nan 0.000 0.425 195 T N 6.276 120.688 114.554 -0.237 0.000 2.770 195 T HA 0.571 4.920 4.350 -0.001 0.000 0.297 195 T C -0.371 174.250 174.700 -0.132 0.000 0.997 195 T CA -0.275 61.729 62.100 -0.160 0.000 0.949 195 T CB 1.041 69.867 68.868 -0.070 0.000 0.941 195 T HN 0.940 nan 8.240 nan 0.000 0.457 196 V N 1.860 121.697 119.914 -0.127 0.000 2.881 196 V HA 0.830 4.949 4.120 -0.001 0.000 0.316 196 V C -2.705 173.380 176.094 -0.015 0.000 1.070 196 V CA -3.193 59.071 62.300 -0.060 0.000 0.976 196 V CB 1.668 33.468 31.823 -0.038 0.000 1.038 196 V HN 0.499 nan 8.190 nan 0.000 0.446 197 P HA 0.158 nan 4.420 nan 0.000 0.275 197 P C 0.897 178.237 177.300 0.066 0.000 1.228 197 P CA 0.170 63.288 63.100 0.029 0.000 0.786 197 P CB 1.641 33.356 31.700 0.025 0.000 0.927 198 S N 2.867 118.610 115.700 0.072 0.000 2.378 198 S HA -0.205 4.264 4.470 -0.001 0.000 0.229 198 S C 1.895 176.561 174.600 0.111 0.000 1.052 198 S CA 2.484 60.749 58.200 0.109 0.000 1.084 198 S CB -1.076 62.172 63.200 0.081 0.000 0.950 198 S HN 0.715 nan 8.310 nan 0.000 0.440 199 S N -0.583 115.159 115.700 0.071 0.000 2.571 199 S HA -0.050 4.419 4.470 -0.001 0.000 0.245 199 S C 1.377 176.015 174.600 0.062 0.000 0.976 199 S CA 1.400 59.632 58.200 0.053 0.000 0.954 199 S CB -0.670 62.551 63.200 0.036 0.000 0.756 199 S HN 0.580 nan 8.310 nan 0.000 0.535 200 T N -0.483 114.131 114.554 0.099 0.000 3.034 200 T HA 0.193 4.542 4.350 -0.001 0.000 0.248 200 T C -0.150 174.659 174.700 0.182 0.000 1.040 200 T CA 0.070 62.240 62.100 0.116 0.000 1.107 200 T CB -0.026 68.908 68.868 0.110 0.000 0.932 200 T HN 0.689 nan 8.240 nan 0.000 0.474 201 W N 3.779 125.085 121.300 0.010 0.000 2.666 201 W HA 0.496 5.155 4.660 -0.001 0.000 0.334 201 W C -2.448 174.081 176.519 0.017 0.000 1.051 201 W CA -2.280 55.075 57.345 0.017 0.000 1.224 201 W CB 1.582 31.052 29.460 0.017 0.000 1.405 201 W HN -0.213 nan 8.180 nan 0.000 0.513 202 P HA 0.120 nan 4.420 nan 0.000 0.248 202 P C 0.279 177.415 177.300 -0.273 0.000 1.708 202 P CA 0.095 62.677 63.100 -0.863 0.000 1.062 202 P CB 0.569 31.530 31.700 -1.232 0.000 1.562 203 S N -0.683 114.935 115.700 -0.137 0.000 2.474 203 S HA -0.036 4.433 4.470 -0.001 0.000 0.235 203 S C 1.054 175.653 174.600 -0.002 0.000 0.997 203 S CA 0.783 58.948 58.200 -0.058 0.000 0.949 203 S CB -0.153 63.029 63.200 -0.029 0.000 0.766 203 S HN 0.336 nan 8.310 nan 0.000 0.517 204 Q N 0.426 120.255 119.800 0.048 0.000 2.351 204 Q HA 0.371 4.710 4.340 -0.001 0.000 0.273 204 Q C -0.393 175.694 176.000 0.144 0.000 1.077 204 Q CA -0.222 55.636 55.803 0.091 0.000 0.843 204 Q CB 1.592 30.397 28.738 0.112 0.000 1.367 204 Q HN 0.106 nan 8.270 nan 0.000 0.449 205 T N 0.363 114.997 114.554 0.133 0.000 2.806 205 T HA 0.470 4.819 4.350 -0.001 0.000 0.290 205 T C -0.845 173.975 174.700 0.200 0.000 0.966 205 T CA -0.351 61.846 62.100 0.161 0.000 1.060 205 T CB 0.245 69.178 68.868 0.109 0.000 0.927 205 T HN 0.239 nan 8.240 nan 0.000 0.485 206 V N 5.696 125.768 119.914 0.264 0.000 2.483 206 V HA 0.583 4.702 4.120 -0.001 0.000 0.297 206 V C -0.035 176.227 176.094 0.279 0.000 1.027 206 V CA -0.602 61.867 62.300 0.281 0.000 0.855 206 V CB 2.136 34.113 31.823 0.256 0.000 0.995 206 V HN 1.071 nan 8.190 nan 0.000 0.424 207 T N 3.305 118.007 114.554 0.247 0.000 2.909 207 T HA 0.436 4.786 4.350 -0.001 0.000 0.299 207 T C -0.593 174.031 174.700 -0.126 0.000 1.073 207 T CA -0.501 61.650 62.100 0.085 0.000 0.999 207 T CB 1.469 70.357 68.868 0.034 0.000 1.098 207 T HN 0.823 nan 8.240 nan 0.000 0.477 208 c N 1.291 119.637 118.600 -0.423 0.000 2.301 208 c HA 0.823 5.393 4.570 -0.001 0.000 0.323 208 c C 0.603 174.411 174.090 -0.469 0.000 1.265 208 c CA -1.100 54.700 56.329 -0.881 0.000 1.503 208 c CB -0.179 41.518 42.510 -1.357 0.000 2.195 208 c HN 0.768 nan 8.230 nan 0.000 0.477 209 S N 2.393 117.865 115.700 -0.380 0.000 2.410 209 S HA 0.575 5.044 4.470 -0.001 0.000 0.304 209 S C -0.106 174.354 174.600 -0.233 0.000 1.095 209 S CA -0.342 57.718 58.200 -0.232 0.000 1.089 209 S CB 0.355 63.465 63.200 -0.151 0.000 0.968 209 S HN 1.496 nan 8.310 nan 0.000 0.480 210 V N 3.737 123.530 119.914 -0.202 0.000 2.435 210 V HA 0.967 5.086 4.120 -0.001 0.000 0.290 210 V C -0.186 175.830 176.094 -0.130 0.000 1.030 210 V CA -0.645 61.547 62.300 -0.181 0.000 0.881 210 V CB 0.934 32.639 31.823 -0.197 0.000 0.983 210 V HN 0.945 nan 8.190 nan 0.000 0.445 211 A N 4.783 127.537 122.820 -0.111 0.000 2.330 211 A HA 0.657 4.976 4.320 -0.001 0.000 0.313 211 A C -0.633 176.929 177.584 -0.037 0.000 1.124 211 A CA -0.575 51.421 52.037 -0.069 0.000 0.774 211 A CB 0.806 19.766 19.000 -0.067 0.000 1.198 211 A HN 1.194 nan 8.150 nan 0.000 0.465 212 H N 5.792 124.782 119.070 -0.134 0.000 2.786 212 H HA 0.276 4.831 4.556 -0.001 0.000 0.284 212 H C -2.091 173.191 175.328 -0.075 0.000 1.104 212 H CA -1.913 54.053 56.048 -0.136 0.000 1.339 212 H CB 2.028 31.703 29.762 -0.145 0.000 1.427 212 H HN 0.494 nan 8.280 nan 0.000 0.497 213 P HA -0.151 nan 4.420 nan 0.000 0.216 213 P C 1.358 178.502 177.300 -0.261 0.000 1.153 213 P CA 1.375 64.349 63.100 -0.209 0.000 0.848 213 P CB 0.267 31.874 31.700 -0.156 0.000 0.787 214 A N 0.960 123.509 122.820 -0.451 0.000 1.948 214 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 214 A C 2.379 179.854 177.584 -0.182 0.000 1.177 214 A CA 2.734 54.580 52.037 -0.318 0.000 0.636 214 A CB -1.439 17.339 19.000 -0.369 0.000 0.815 214 A HN 0.461 nan 8.150 nan 0.000 0.449 215 S N -2.915 112.659 115.700 -0.209 0.000 2.492 215 S HA 0.239 4.708 4.470 -0.001 0.000 0.218 215 S C 0.657 175.256 174.600 -0.002 0.000 1.016 215 S CA 0.793 59.004 58.200 0.018 0.000 0.916 215 S CB -0.137 63.199 63.200 0.227 0.000 0.791 215 S HN 0.901 nan 8.310 nan 0.000 0.513 216 S N 1.412 117.080 115.700 -0.053 0.000 3.884 216 S HA -0.090 4.379 4.470 -0.001 0.000 0.374 216 S C -0.017 174.578 174.600 -0.009 0.000 0.971 216 S CA 0.671 58.849 58.200 -0.036 0.000 1.152 216 S CB -2.363 60.821 63.200 -0.026 0.000 0.877 216 S HN 1.208 nan 8.310 nan 0.000 0.491 217 T N -1.580 112.977 114.554 0.005 0.000 2.893 217 T HA 0.728 5.077 4.350 -0.001 0.000 0.293 217 T C -0.515 174.181 174.700 -0.007 0.000 1.027 217 T CA -0.324 61.782 62.100 0.011 0.000 0.988 217 T CB 2.373 71.263 68.868 0.037 0.000 1.043 217 T HN 0.221 nan 8.240 nan 0.000 0.461 218 T N 1.769 116.309 114.554 -0.024 0.000 2.824 218 T HA 0.605 4.954 4.350 -0.001 0.000 0.282 218 T C -1.226 173.443 174.700 -0.052 0.000 0.993 218 T CA -0.503 61.571 62.100 -0.043 0.000 0.967 218 T CB 0.800 69.643 68.868 -0.042 0.000 0.960 218 T HN 0.686 nan 8.240 nan 0.000 0.441 219 V N 5.898 125.767 119.914 -0.075 0.000 2.380 219 V HA 0.426 4.545 4.120 -0.001 0.000 0.286 219 V C -0.205 175.826 176.094 -0.105 0.000 1.015 219 V CA -1.073 61.175 62.300 -0.085 0.000 0.834 219 V CB 1.531 33.294 31.823 -0.100 0.000 1.009 219 V HN 0.864 nan 8.190 nan 0.000 0.428 220 D N 3.688 124.038 120.400 -0.083 0.000 2.255 220 D HA 0.453 5.092 4.640 -0.001 0.000 0.249 220 D C -0.195 176.057 176.300 -0.080 0.000 1.078 220 D CA -0.282 53.666 54.000 -0.086 0.000 0.896 220 D CB 2.275 43.044 40.800 -0.053 0.000 1.194 220 D HN 0.379 nan 8.370 nan 0.000 0.429 221 K N 1.985 122.330 120.400 -0.090 0.000 2.668 221 K HA 0.160 4.479 4.320 -0.001 0.000 0.246 221 K C -1.092 175.504 176.600 -0.006 0.000 0.976 221 K CA -0.836 55.417 56.287 -0.058 0.000 0.902 221 K CB 0.883 33.327 32.500 -0.094 0.000 1.172 221 K HN -0.018 nan 8.250 nan 0.000 0.452 222 K N 4.326 124.750 120.400 0.040 0.000 2.312 222 K HA 0.271 4.590 4.320 -0.001 0.000 0.287 222 K C -0.987 175.706 176.600 0.154 0.000 1.062 222 K CA -0.115 56.231 56.287 0.098 0.000 0.934 222 K CB 0.252 32.803 32.500 0.085 0.000 1.027 222 K HN 0.593 nan 8.250 nan 0.000 0.478 223 L N 4.236 125.598 121.223 0.233 0.000 2.315 223 L HA 0.277 4.616 4.340 -0.001 0.000 0.283 223 L C 0.002 177.163 176.870 0.485 0.000 1.089 223 L CA 0.080 55.111 54.840 0.317 0.000 0.833 223 L CB 0.763 42.993 42.059 0.284 0.000 1.170 223 L HN 0.675 nan 8.230 nan 0.000 0.442 224 E N 5.364 125.795 120.200 0.386 0.000 2.277 224 E HA 0.545 4.894 4.350 -0.001 0.000 0.266 224 E C -2.395 174.430 176.600 0.374 0.000 0.901 224 E CA -1.875 54.709 56.400 0.308 0.000 0.782 224 E CB 1.516 31.299 29.700 0.137 0.000 1.228 224 E HN 0.193 nan 8.360 nan 0.000 0.424 225 P HA 0.089 nan 4.420 nan 0.000 0.272 225 P C -0.899 176.493 177.300 0.152 0.000 1.230 225 P CA -0.400 62.838 63.100 0.231 0.000 0.788 225 P CB 0.613 32.275 31.700 -0.064 0.000 0.949 226 S N 0.051 115.844 115.700 0.156 0.000 2.465 226 S HA 0.540 5.009 4.470 -0.001 0.000 0.279 226 S C 0.711 175.350 174.600 0.064 0.000 1.201 226 S CA -0.581 57.680 58.200 0.102 0.000 1.053 226 S CB 0.815 64.074 63.200 0.098 0.000 0.953 226 S HN 0.665 nan 8.310 nan 0.000 0.488 227 G N 2.737 111.565 108.800 0.046 0.000 2.510 227 G HA2 0.592 4.551 3.960 -0.001 0.000 0.280 227 G HA3 0.592 4.551 3.960 -0.001 0.000 0.280 227 G C -2.039 172.877 174.900 0.027 0.000 1.386 227 G CA -1.329 43.788 45.100 0.028 0.000 1.047 227 G HN 0.629 nan 8.290 nan 0.000 0.527 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.110 63.100 0.017 0.000 0.800 228 P CB 0.000 31.707 31.700 0.012 0.000 0.726