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 3kgb_1_A DATA FIRST_RESID 7 DATA SEQUENCE HPEHQYLDLV KHILENGARR MXXXXTGTLS VFGATMRFSL EDNTFPLLTT DATA SEQUENCE RRVFYRGVVE ELLFFLRGET DSKVLEKKGV RXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXDLGPIYGF QWRHFGARYE TSASSYEGKG VDQIASAIAA IRANPASRRI DATA SEQUENCE VVSAWNPTDL GSMALPPCHV LFQFNVTDGK LSCAMYQRSG DMGLGVPFNI DATA SEQUENCE ASYSLLTILV AHLTGLQPGE FVHFLGDAHV YLDHVDSLRQ QIQRPPRAFP DATA SEQUENCE KLFVSPKGPR TEPEHFQYED FELVGYDPH 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.384 175.328 0.094 0.000 0.993 7 H CA 0.000 56.092 56.048 0.073 0.000 1.023 7 H CB 0.000 29.776 29.762 0.023 0.000 1.292 8 P HA -0.090 nan 4.420 nan 0.000 0.221 8 P C 1.247 178.812 177.300 0.442 0.000 1.145 8 P CA 1.017 64.264 63.100 0.245 0.000 0.795 8 P CB 0.376 32.241 31.700 0.275 0.000 0.775 9 E N -0.983 119.558 120.200 0.568 0.000 2.267 9 E HA -0.249 4.099 4.350 -0.003 0.000 0.197 9 E C 1.733 178.443 176.600 0.184 0.000 0.998 9 E CA 0.753 57.356 56.400 0.337 0.000 0.830 9 E CB -0.252 29.399 29.700 -0.082 0.000 0.751 9 E HN 0.368 nan 8.360 nan 0.000 0.491 10 H N 0.307 119.487 119.070 0.182 0.000 2.422 10 H HA -0.113 4.441 4.556 -0.003 0.000 0.298 10 H C 1.998 177.394 175.328 0.112 0.000 1.098 10 H CA 1.438 57.553 56.048 0.112 0.000 1.315 10 H CB 0.103 29.905 29.762 0.067 0.000 1.382 10 H HN 0.391 nan 8.280 nan 0.000 0.523 11 Q N -0.418 119.520 119.800 0.230 0.000 2.084 11 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 11 Q C 2.119 178.222 176.000 0.171 0.000 0.978 11 Q CA 1.574 57.456 55.803 0.132 0.000 0.844 11 Q CB -0.214 28.539 28.738 0.026 0.000 0.898 11 Q HN 0.505 nan 8.270 nan 0.000 0.426 12 Y N 1.052 121.449 120.300 0.162 0.000 2.145 12 Y HA -0.204 4.344 4.550 -0.004 0.000 0.286 12 Y C 1.748 177.707 175.900 0.098 0.000 1.145 12 Y CA 1.393 59.586 58.100 0.155 0.000 1.148 12 Y CB -0.137 38.452 38.460 0.215 0.000 0.981 12 Y HN -0.008 nan 8.280 nan 0.000 0.507 13 L N -0.146 121.133 121.223 0.093 0.000 2.056 13 L HA -0.198 4.140 4.340 -0.003 0.000 0.207 13 L C 2.061 178.912 176.870 -0.032 0.000 1.078 13 L CA 1.436 56.266 54.840 -0.017 0.000 0.749 13 L CB -0.641 41.466 42.059 0.079 0.000 0.901 13 L HN 0.176 nan 8.230 nan 0.000 0.433 14 D N 0.118 120.541 120.400 0.038 0.000 2.117 14 D HA -0.179 4.459 4.640 -0.003 0.000 0.197 14 D C 2.056 178.360 176.300 0.007 0.000 0.987 14 D CA 1.024 55.041 54.000 0.029 0.000 0.829 14 D CB -0.156 40.665 40.800 0.035 0.000 0.961 14 D HN 0.110 nan 8.370 nan 0.000 0.460 15 L N 0.574 121.780 121.223 -0.029 0.000 2.046 15 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 15 L C 2.182 179.013 176.870 -0.066 0.000 1.077 15 L CA 1.278 56.106 54.840 -0.020 0.000 0.747 15 L CB -0.524 41.502 42.059 -0.054 0.000 0.896 15 L HN -0.117 nan 8.230 nan 0.000 0.432 16 V N -0.035 119.757 119.914 -0.205 0.000 2.287 16 V HA -0.336 3.783 4.120 -0.003 0.000 0.248 16 V C 2.659 178.710 176.094 -0.072 0.000 1.053 16 V CA 2.182 64.367 62.300 -0.191 0.000 1.027 16 V CB -0.756 30.892 31.823 -0.291 0.000 0.646 16 V HN 0.526 nan 8.190 nan 0.000 0.447 17 K N -0.528 119.852 120.400 -0.033 0.000 2.063 17 K HA -0.286 4.032 4.320 -0.003 0.000 0.208 17 K C 2.279 178.908 176.600 0.049 0.000 1.048 17 K CA 2.071 58.364 56.287 0.011 0.000 0.928 17 K CB -0.270 32.245 32.500 0.026 0.000 0.713 17 K HN 0.639 nan 8.250 nan 0.000 0.442 18 H N 0.556 119.601 119.070 -0.041 0.000 2.353 18 H HA -0.044 4.510 4.556 -0.003 0.000 0.300 18 H C 1.762 177.075 175.328 -0.025 0.000 1.090 18 H CA 2.021 58.051 56.048 -0.030 0.000 1.327 18 H CB -0.140 29.603 29.762 -0.032 0.000 1.383 18 H HN 0.193 nan 8.280 nan 0.000 0.508 19 I N -0.161 120.324 120.570 -0.142 0.000 2.252 19 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 19 I C 2.306 178.355 176.117 -0.114 0.000 1.102 19 I CA 0.895 62.087 61.300 -0.180 0.000 1.385 19 I CB -0.199 37.737 38.000 -0.106 0.000 1.064 19 I HN 0.248 nan 8.210 nan 0.000 0.414 20 L N 0.072 121.257 121.223 -0.062 0.000 2.083 20 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 20 L C 2.341 179.192 176.870 -0.032 0.000 1.083 20 L CA 1.550 56.370 54.840 -0.033 0.000 0.752 20 L CB -0.441 41.611 42.059 -0.012 0.000 0.899 20 L HN 0.306 nan 8.230 nan 0.000 0.433 21 E N -0.594 119.587 120.200 -0.031 0.000 2.216 21 E HA -0.037 4.312 4.350 -0.003 0.000 0.192 21 E C 0.762 177.345 176.600 -0.029 0.000 0.973 21 E CA 0.619 57.011 56.400 -0.012 0.000 0.851 21 E CB 0.237 29.950 29.700 0.023 0.000 0.804 21 E HN 0.493 nan 8.360 nan 0.000 0.477 22 N N -0.348 118.297 118.700 -0.091 0.000 2.160 22 N HA 0.099 4.837 4.740 -0.003 0.000 0.226 22 N C -0.044 175.364 175.510 -0.170 0.000 1.256 22 N CA -0.125 52.858 53.050 -0.111 0.000 0.890 22 N CB 1.669 40.117 38.487 -0.065 0.000 1.116 22 N HN -0.028 nan 8.380 nan 0.000 0.517 23 G N 0.289 108.984 108.800 -0.175 0.000 2.491 23 G HA2 0.474 4.432 3.960 -0.003 0.000 0.242 23 G HA3 0.474 4.432 3.960 -0.003 0.000 0.242 23 G C 0.118 174.976 174.900 -0.070 0.000 1.266 23 G CA -0.277 44.744 45.100 -0.132 0.000 0.844 23 G HN 0.224 nan 8.290 nan 0.000 0.571 24 A N 2.002 124.793 122.820 -0.048 0.000 2.304 24 A HA 0.622 4.940 4.320 -0.003 0.000 0.271 24 A C 0.683 178.250 177.584 -0.029 0.000 1.091 24 A CA -0.478 51.541 52.037 -0.031 0.000 0.812 24 A CB 0.555 19.543 19.000 -0.021 0.000 1.056 24 A HN 0.664 nan 8.150 nan 0.000 0.489 25 R N 1.050 121.535 120.500 -0.024 0.000 2.229 25 R HA 0.467 4.805 4.340 -0.003 0.000 0.332 25 R C -0.731 175.554 176.300 -0.024 0.000 0.989 25 R CA -0.173 55.913 56.100 -0.023 0.000 0.842 25 R CB 1.172 31.462 30.300 -0.017 0.000 1.119 25 R HN 0.733 nan 8.270 nan 0.000 0.456 26 R N 1.948 122.429 120.500 -0.031 0.000 2.725 26 R HA 0.605 4.943 4.340 -0.003 0.000 0.277 26 R C -0.194 176.086 176.300 -0.033 0.000 0.987 26 R CA -0.540 55.540 56.100 -0.032 0.000 0.901 26 R CB 2.053 32.331 30.300 -0.037 0.000 1.207 26 R HN 0.360 nan 8.270 nan 0.000 0.463 33 G N 1.972 110.816 108.800 0.073 0.000 2.606 33 G HA2 0.724 4.682 3.960 -0.003 0.000 0.252 33 G HA3 0.724 4.682 3.960 -0.003 0.000 0.252 33 G C 0.417 175.339 174.900 0.037 0.000 1.206 33 G CA 0.514 45.639 45.100 0.040 0.000 0.861 33 G HN 1.623 nan 8.290 nan 0.000 0.561 34 T N -2.127 112.398 114.554 -0.047 0.000 2.816 34 T HA 0.648 4.996 4.350 -0.003 0.000 0.299 34 T C -0.607 174.054 174.700 -0.065 0.000 1.230 34 T CA -0.950 61.083 62.100 -0.113 0.000 1.007 34 T CB 1.378 70.065 68.868 -0.302 0.000 1.289 34 T HN 0.374 nan 8.240 nan 0.000 0.508 35 L N 2.005 123.196 121.223 -0.053 0.000 2.325 35 L HA 0.820 5.159 4.340 -0.003 0.000 0.278 35 L C 0.030 176.885 176.870 -0.025 0.000 1.023 35 L CA -0.812 54.006 54.840 -0.037 0.000 0.811 35 L CB 1.889 43.929 42.059 -0.033 0.000 1.249 35 L HN 1.116 nan 8.230 nan 0.000 0.431 36 S N 1.581 117.266 115.700 -0.025 0.000 2.547 36 S HA 0.816 5.285 4.470 -0.003 0.000 0.270 36 S C -0.918 173.677 174.600 -0.009 0.000 1.150 36 S CA -0.742 57.464 58.200 0.008 0.000 0.850 36 S CB 1.978 65.212 63.200 0.056 0.000 1.118 36 S HN 0.539 nan 8.310 nan 0.000 0.461 37 V N -0.917 119.007 119.914 0.017 0.000 3.141 37 V HA 0.950 5.068 4.120 -0.003 0.000 0.312 37 V C -1.312 174.879 176.094 0.162 0.000 1.157 37 V CA -1.076 61.250 62.300 0.044 0.000 1.041 37 V CB 1.609 33.409 31.823 -0.038 0.000 1.071 37 V HN 1.128 nan 8.190 nan 0.000 0.441 38 F N 1.303 121.263 119.950 0.017 0.000 2.518 38 F HA 0.851 5.375 4.527 -0.004 0.000 0.323 38 F C 0.328 176.149 175.800 0.035 0.000 1.129 38 F CA 0.463 58.478 58.000 0.027 0.000 0.920 38 F CB 1.444 40.461 39.000 0.029 0.000 1.160 38 F HN 1.512 nan 8.300 nan 0.000 0.440 39 G N 4.253 112.710 108.800 -0.571 0.000 3.081 39 G HA2 0.492 4.450 3.960 -0.003 0.000 0.603 39 G HA3 0.492 4.450 3.960 -0.003 0.000 0.603 39 G C -1.245 173.550 174.900 -0.174 0.000 1.106 39 G CA -0.301 44.539 45.100 -0.434 0.000 1.001 39 G HN 1.632 nan 8.290 nan 0.000 0.445 40 A N 1.451 124.176 122.820 -0.158 0.000 2.594 40 A HA 1.039 5.357 4.320 -0.003 0.000 0.291 40 A C -0.096 177.459 177.584 -0.048 0.000 1.105 40 A CA 0.062 52.050 52.037 -0.081 0.000 0.694 40 A CB 1.947 20.900 19.000 -0.079 0.000 1.291 40 A HN 1.560 nan 8.150 nan 0.000 0.410 41 T N 1.072 115.609 114.554 -0.029 0.000 2.912 41 T HA 0.700 5.048 4.350 -0.003 0.000 0.299 41 T C -0.662 173.974 174.700 -0.106 0.000 1.052 41 T CA -0.261 61.828 62.100 -0.018 0.000 0.996 41 T CB 1.257 70.175 68.868 0.083 0.000 1.070 41 T HN 0.617 nan 8.240 nan 0.000 0.465 42 M N 2.602 122.098 119.600 -0.173 0.000 2.501 42 M HA 0.590 5.068 4.480 -0.003 0.000 0.293 42 M C -0.791 175.256 176.300 -0.422 0.000 1.192 42 M CA -0.896 54.261 55.300 -0.239 0.000 0.886 42 M CB 3.103 35.694 32.600 -0.015 0.000 1.710 42 M HN 0.612 nan 8.290 nan 0.000 0.457 43 R N 1.216 121.328 120.500 -0.647 0.000 2.673 43 R HA 0.816 5.155 4.340 -0.003 0.000 0.281 43 R C -2.147 173.674 176.300 -0.800 0.000 0.991 43 R CA -0.638 55.113 56.100 -0.582 0.000 0.896 43 R CB 1.623 31.724 30.300 -0.332 0.000 1.201 43 R HN 0.516 nan 8.270 nan 0.000 0.457 44 F N 0.439 120.389 119.950 -0.001 0.000 2.539 44 F HA 0.338 4.863 4.527 -0.002 0.000 0.318 44 F C 0.451 176.284 175.800 0.056 0.000 1.135 44 F CA -0.921 57.122 58.000 0.072 0.000 0.915 44 F CB 2.459 41.508 39.000 0.082 0.000 1.176 44 F HN 0.610 nan 8.300 nan 0.000 0.440 45 S N 3.204 119.018 115.700 0.190 0.000 2.549 45 S HA 0.412 4.881 4.470 -0.003 0.000 0.279 45 S C 0.402 175.080 174.600 0.130 0.000 1.321 45 S CA -0.417 57.858 58.200 0.125 0.000 1.054 45 S CB 0.415 63.666 63.200 0.084 0.000 0.899 45 S HN 0.709 nan 8.310 nan 0.000 0.497 46 L N 3.326 124.605 121.223 0.094 0.000 2.857 46 L HA 0.344 4.682 4.340 -0.003 0.000 0.249 46 L C 0.787 177.675 176.870 0.030 0.000 1.172 46 L CA -0.138 54.738 54.840 0.060 0.000 0.980 46 L CB -0.095 42.002 42.059 0.062 0.000 1.299 46 L HN 0.640 nan 8.230 nan 0.000 0.535 47 E N 0.655 120.878 120.200 0.037 0.000 2.392 47 E HA -0.048 4.300 4.350 -0.003 0.000 0.259 47 E C 0.023 176.629 176.600 0.010 0.000 1.108 47 E CA -0.194 56.219 56.400 0.022 0.000 0.916 47 E CB 0.423 30.140 29.700 0.028 0.000 0.989 47 E HN 0.021 nan 8.360 nan 0.000 0.432 48 D N 1.364 121.766 120.400 0.003 0.000 2.708 48 D HA -0.246 4.392 4.640 -0.003 0.000 0.236 48 D C -0.704 175.561 176.300 -0.059 0.000 1.146 48 D CA 1.335 55.334 54.000 -0.002 0.000 0.662 48 D CB -1.634 39.178 40.800 0.021 0.000 1.059 48 D HN 0.765 nan 8.370 nan 0.000 0.428 49 N N -2.570 116.062 118.700 -0.113 0.000 2.828 49 N HA -0.203 4.535 4.740 -0.003 0.000 0.248 49 N C -0.647 174.752 175.510 -0.185 0.000 1.044 49 N CA 1.349 54.239 53.050 -0.267 0.000 0.851 49 N CB -1.214 36.896 38.487 -0.629 0.000 1.136 49 N HN 0.380 nan 8.380 nan 0.000 0.572 50 T N 0.791 115.313 114.554 -0.053 0.000 2.902 50 T HA 0.151 4.499 4.350 -0.003 0.000 0.301 50 T C -0.369 174.348 174.700 0.028 0.000 1.012 50 T CA 0.328 62.441 62.100 0.023 0.000 1.151 50 T CB 0.219 69.137 68.868 0.084 0.000 0.946 50 T HN 0.222 nan 8.240 nan 0.000 0.542 51 F N 7.150 126.965 119.950 -0.225 0.000 2.496 51 F HA 0.413 4.938 4.527 -0.004 0.000 0.341 51 F C -2.363 173.060 175.800 -0.629 0.000 1.134 51 F CA -3.281 54.502 58.000 -0.361 0.000 0.968 51 F CB 1.916 40.721 39.000 -0.324 0.000 1.205 51 F HN 0.286 nan 8.300 nan 0.000 0.436 52 P HA 0.092 nan 4.420 nan 0.000 0.230 52 P C -0.591 175.780 177.300 -1.547 0.000 1.791 52 P CA -0.020 61.886 63.100 -1.991 0.000 1.020 52 P CB 0.233 31.042 31.700 -1.485 0.000 1.977 53 L N 3.253 123.721 121.223 -1.259 0.000 2.261 53 L HA 0.219 4.557 4.340 -0.003 0.000 0.289 53 L C 0.222 176.981 176.870 -0.186 0.000 1.059 53 L CA -0.610 53.737 54.840 -0.821 0.000 0.816 53 L CB 0.205 41.676 42.059 -0.979 0.000 1.191 53 L HN 0.119 nan 8.230 nan 0.000 0.431 54 L N 4.100 125.261 121.223 -0.103 0.000 2.514 54 L HA 0.064 4.402 4.340 -0.003 0.000 0.280 54 L C 1.489 178.517 176.870 0.263 0.000 1.223 54 L CA 0.434 55.342 54.840 0.113 0.000 0.864 54 L CB 0.436 42.418 42.059 -0.129 0.000 1.118 54 L HN 0.800 nan 8.230 nan 0.000 0.494 55 T N -4.067 110.620 114.554 0.222 0.000 3.040 55 T HA -0.081 4.267 4.350 -0.003 0.000 0.252 55 T C 1.570 176.340 174.700 0.118 0.000 1.064 55 T CA 0.580 62.756 62.100 0.127 0.000 1.110 55 T CB -0.189 68.704 68.868 0.043 0.000 0.921 55 T HN 0.755 nan 8.240 nan 0.000 0.480 56 T N -0.385 114.247 114.554 0.130 0.000 3.072 56 T HA 0.120 4.468 4.350 -0.003 0.000 0.266 56 T C 0.753 175.527 174.700 0.124 0.000 1.127 56 T CA 0.127 62.331 62.100 0.173 0.000 1.107 56 T CB -0.219 68.695 68.868 0.077 0.000 0.910 56 T HN 0.593 nan 8.240 nan 0.000 0.513 57 R N 0.287 120.846 120.500 0.098 0.000 2.560 57 R HA 0.384 4.722 4.340 -0.003 0.000 0.267 57 R C -1.080 175.276 176.300 0.093 0.000 1.150 57 R CA -0.789 55.359 56.100 0.080 0.000 0.997 57 R CB 1.235 31.578 30.300 0.070 0.000 1.250 57 R HN 0.163 nan 8.270 nan 0.000 0.433 58 R N 3.134 123.683 120.500 0.081 0.000 2.537 58 R HA 0.109 4.447 4.340 -0.003 0.000 0.281 58 R C -0.928 175.503 176.300 0.219 0.000 0.988 58 R CA 0.195 56.382 56.100 0.145 0.000 1.077 58 R CB 0.529 30.884 30.300 0.091 0.000 0.932 58 R HN 0.352 nan 8.270 nan 0.000 0.409 59 V N 6.072 126.182 119.914 0.327 0.000 2.532 59 V HA 0.159 4.277 4.120 -0.003 0.000 0.295 59 V C -0.001 176.303 176.094 0.350 0.000 1.041 59 V CA -0.672 61.779 62.300 0.251 0.000 0.926 59 V CB 1.336 33.208 31.823 0.081 0.000 0.992 59 V HN 0.638 nan 8.190 nan 0.000 0.457 60 F N 5.181 125.242 119.950 0.184 0.000 2.685 60 F HA 0.145 4.670 4.527 -0.004 0.000 0.349 60 F C 1.005 176.876 175.800 0.118 0.000 1.294 60 F CA -1.055 57.060 58.000 0.192 0.000 1.201 60 F CB -0.791 38.349 39.000 0.234 0.000 1.615 60 F HN 0.660 nan 8.300 nan 0.000 0.674 61 Y N 4.037 124.350 120.300 0.021 0.000 2.114 61 Y HA -0.284 4.264 4.550 -0.003 0.000 0.282 61 Y C 2.629 178.379 175.900 -0.250 0.000 1.165 61 Y CA 2.539 60.549 58.100 -0.151 0.000 1.148 61 Y CB -0.283 38.145 38.460 -0.053 0.000 0.972 61 Y HN 0.530 nan 8.280 nan 0.000 0.504 62 R N 0.046 120.326 120.500 -0.366 0.000 2.081 62 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 62 R C 2.472 178.291 176.300 -0.801 0.000 1.131 62 R CA 1.513 57.323 56.100 -0.482 0.000 0.960 62 R CB -0.963 29.134 30.300 -0.339 0.000 0.856 62 R HN 0.542 nan 8.270 nan 0.000 0.436 63 G N 0.415 108.366 108.800 -1.414 0.000 2.446 63 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 63 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 63 G C 1.446 176.114 174.900 -0.386 0.000 1.168 63 G CA 1.039 45.642 45.100 -0.828 0.000 0.771 63 G HN 0.227 nan 8.290 nan 0.000 0.551 64 V N 0.560 120.090 119.914 -0.640 0.000 2.252 64 V HA -0.236 3.882 4.120 -0.003 0.000 0.249 64 V C 3.033 178.770 176.094 -0.596 0.000 1.056 64 V CA 1.878 63.665 62.300 -0.854 0.000 1.022 64 V CB -0.753 30.518 31.823 -0.920 0.000 0.641 64 V HN 0.263 nan 8.190 nan 0.000 0.445 65 V N -0.451 119.086 119.914 -0.628 0.000 2.270 65 V HA -0.178 3.941 4.120 -0.003 0.000 0.245 65 V C 2.587 178.515 176.094 -0.277 0.000 1.043 65 V CA 1.880 63.873 62.300 -0.512 0.000 1.014 65 V CB -0.688 30.824 31.823 -0.519 0.000 0.645 65 V HN 0.526 nan 8.190 nan 0.000 0.447 66 E N 0.020 120.082 120.200 -0.230 0.000 2.085 66 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 66 E C 2.191 178.697 176.600 -0.157 0.000 0.994 66 E CA 1.514 57.823 56.400 -0.152 0.000 0.801 66 E CB -0.203 29.369 29.700 -0.214 0.000 0.743 66 E HN 0.731 nan 8.360 nan 0.000 0.453 67 E N 0.337 120.380 120.200 -0.262 0.000 2.106 67 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 67 E C 2.175 178.474 176.600 -0.501 0.000 0.984 67 E CA 0.384 56.550 56.400 -0.389 0.000 0.806 67 E CB 0.013 29.511 29.700 -0.338 0.000 0.750 67 E HN 0.044 nan 8.360 nan 0.000 0.458 68 L N 0.779 121.795 121.223 -0.344 0.000 2.017 68 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 68 L C 2.113 178.982 176.870 -0.003 0.000 1.073 68 L CA 1.534 56.258 54.840 -0.194 0.000 0.745 68 L CB -0.330 41.586 42.059 -0.239 0.000 0.894 68 L HN 0.204 nan 8.230 nan 0.000 0.432 69 L N -1.638 119.590 121.223 0.008 0.000 2.083 69 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 69 L C 2.486 179.474 176.870 0.197 0.000 1.083 69 L CA 1.495 56.414 54.840 0.132 0.000 0.752 69 L CB -0.862 41.290 42.059 0.156 0.000 0.899 69 L HN 0.327 nan 8.230 nan 0.000 0.433 70 F N 0.766 120.716 119.950 0.000 0.000 2.069 70 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 70 F C 2.274 178.194 175.800 0.200 0.000 1.113 70 F CA 1.561 59.592 58.000 0.051 0.000 1.214 70 F CB -0.313 38.654 39.000 -0.056 0.000 0.978 70 F HN -0.129 nan 8.300 nan 0.000 0.474 71 F N 0.851 120.852 119.950 0.085 0.000 2.161 71 F HA -0.172 4.352 4.527 -0.005 0.000 0.300 71 F C 2.291 178.121 175.800 0.049 0.000 1.089 71 F CA 1.027 58.968 58.000 -0.098 0.000 1.282 71 F CB -1.521 37.353 39.000 -0.210 0.000 1.010 71 F HN 0.052 nan 8.300 nan 0.000 0.485 72 L N -0.595 120.855 121.223 0.378 0.000 2.201 72 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 72 L C 2.275 179.275 176.870 0.218 0.000 1.105 72 L CA 0.907 55.958 54.840 0.351 0.000 0.775 72 L CB -0.451 41.785 42.059 0.295 0.000 0.913 72 L HN 0.043 nan 8.230 nan 0.000 0.440 73 R N 0.042 120.635 120.500 0.156 0.000 2.307 73 R HA 0.054 4.392 4.340 -0.003 0.000 0.199 73 R C 1.328 177.691 176.300 0.105 0.000 1.000 73 R CA 0.629 56.799 56.100 0.115 0.000 1.023 73 R CB -0.045 30.317 30.300 0.104 0.000 0.908 73 R HN 0.437 nan 8.270 nan 0.000 0.473 74 G N 1.710 110.561 108.800 0.084 0.000 2.143 74 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.248 74 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.248 74 G C -0.300 174.640 174.900 0.067 0.000 0.991 74 G CA 0.034 45.211 45.100 0.129 0.000 0.689 74 G HN 0.394 nan 8.290 nan 0.000 0.522 75 E N -0.171 119.895 120.200 -0.224 0.000 2.319 75 E HA 0.574 4.923 4.350 -0.003 0.000 0.268 75 E C 0.988 177.295 176.600 -0.488 0.000 1.050 75 E CA 0.205 56.414 56.400 -0.318 0.000 0.878 75 E CB 0.748 30.220 29.700 -0.381 0.000 1.066 75 E HN 0.422 nan 8.360 nan 0.000 0.406 76 T N -2.975 111.582 114.554 0.006 0.000 3.541 76 T HA 0.250 4.598 4.350 -0.003 0.000 0.309 76 T C -0.405 174.519 174.700 0.373 0.000 0.973 76 T CA -0.331 61.906 62.100 0.228 0.000 0.993 76 T CB -0.335 68.652 68.868 0.198 0.000 1.206 76 T HN 0.441 nan 8.240 nan 0.000 0.489 77 D N 1.054 121.754 120.400 0.501 0.000 2.440 77 D HA 0.527 5.165 4.640 -0.003 0.000 0.252 77 D C 0.999 177.483 176.300 0.308 0.000 1.180 77 D CA -0.120 54.083 54.000 0.339 0.000 0.894 77 D CB 1.166 42.113 40.800 0.245 0.000 1.111 77 D HN 0.300 nan 8.370 nan 0.000 0.544 78 S N -0.446 115.343 115.700 0.150 0.000 2.595 78 S HA 0.032 4.500 4.470 -0.003 0.000 0.235 78 S C 2.152 176.731 174.600 -0.036 0.000 0.974 78 S CA 1.289 59.468 58.200 -0.034 0.000 0.942 78 S CB -0.211 62.966 63.200 -0.038 0.000 0.766 78 S HN 0.816 nan 8.310 nan 0.000 0.536 79 K N 1.330 121.751 120.400 0.036 0.000 2.097 79 K HA 0.284 4.602 4.320 -0.003 0.000 0.205 79 K C 2.562 179.178 176.600 0.027 0.000 1.050 79 K CA 1.371 57.676 56.287 0.029 0.000 0.938 79 K CB -1.971 30.559 32.500 0.050 0.000 0.718 79 K HN 0.808 nan 8.250 nan 0.000 0.442 80 V N 0.747 120.706 119.914 0.075 0.000 2.282 80 V HA -0.191 3.928 4.120 -0.003 0.000 0.249 80 V C 2.638 178.719 176.094 -0.023 0.000 1.057 80 V CA 2.569 64.921 62.300 0.087 0.000 1.032 80 V CB -0.553 31.428 31.823 0.264 0.000 0.645 80 V HN 0.362 nan 8.190 nan 0.000 0.447 81 L N 0.578 121.701 121.223 -0.167 0.000 2.056 81 L HA 0.014 4.352 4.340 -0.003 0.000 0.207 81 L C 3.041 179.838 176.870 -0.122 0.000 1.078 81 L CA 2.318 57.017 54.840 -0.235 0.000 0.749 81 L CB -1.335 40.474 42.059 -0.418 0.000 0.901 81 L HN 0.627 nan 8.230 nan 0.000 0.433 82 E N 0.379 120.527 120.200 -0.087 0.000 2.085 82 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 82 E C 2.211 178.794 176.600 -0.028 0.000 0.994 82 E CA 1.947 58.320 56.400 -0.044 0.000 0.801 82 E CB -1.103 28.580 29.700 -0.028 0.000 0.743 82 E HN 0.535 nan 8.360 nan 0.000 0.453 83 K N 0.455 120.843 120.400 -0.021 0.000 2.589 83 K HA 0.140 4.458 4.320 -0.003 0.000 0.192 83 K C 1.706 178.293 176.600 -0.021 0.000 1.029 83 K CA 1.120 57.401 56.287 -0.011 0.000 1.031 83 K CB -0.459 32.043 32.500 0.004 0.000 0.821 83 K HN 0.428 nan 8.250 nan 0.000 0.502 84 K N -1.228 119.147 120.400 -0.041 0.000 2.536 84 K HA 0.265 4.584 4.320 -0.003 0.000 0.203 84 K C 0.572 177.133 176.600 -0.066 0.000 1.063 84 K CA 0.262 56.508 56.287 -0.067 0.000 1.063 84 K CB 0.840 33.284 32.500 -0.094 0.000 0.843 84 K HN 0.410 nan 8.250 nan 0.000 0.521 85 G N 1.033 109.820 108.800 -0.021 0.000 2.160 85 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.244 85 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.244 85 G C -0.261 174.704 174.900 0.108 0.000 1.022 85 G CA 0.053 45.170 45.100 0.029 0.000 0.741 85 G HN 0.121 nan 8.290 nan 0.000 0.508 86 V N -0.545 119.403 119.914 0.057 0.000 2.577 86 V HA 0.915 5.033 4.120 -0.003 0.000 0.303 86 V C 0.645 176.757 176.094 0.031 0.000 1.042 86 V CA -0.197 62.172 62.300 0.114 0.000 0.872 86 V CB 1.230 33.035 31.823 -0.031 0.000 0.998 86 V HN 0.920 nan 8.190 nan 0.000 0.423 110 L N 2.233 123.507 121.223 0.087 0.000 2.529 110 L HA 0.403 4.741 4.340 -0.003 0.000 0.223 110 L C 1.586 178.386 176.870 -0.117 0.000 1.113 110 L CA 0.645 55.497 54.840 0.020 0.000 0.861 110 L CB -0.387 41.726 42.059 0.090 0.000 1.012 110 L HN 0.712 nan 8.230 nan 0.000 0.461 111 G N 1.160 109.838 108.800 -0.204 0.000 2.587 111 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.212 111 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.212 111 G C -2.620 171.565 174.900 -1.191 0.000 1.327 111 G CA -0.490 44.197 45.100 -0.687 0.000 0.898 111 G HN 0.005 nan 8.290 nan 0.000 0.551 112 P HA 0.377 nan 4.420 nan 0.000 0.214 112 P C 0.575 177.554 177.300 -0.534 0.000 1.826 112 P CA -0.397 62.026 63.100 -1.128 0.000 0.977 112 P CB -0.693 30.368 31.700 -1.066 0.000 1.930 113 I N -2.530 117.756 120.570 -0.473 0.000 3.233 113 I HA 0.096 4.264 4.170 -0.003 0.000 0.231 113 I C 1.828 177.593 176.117 -0.587 0.000 1.255 113 I CA -0.510 60.478 61.300 -0.520 0.000 0.809 113 I CB -1.160 36.631 38.000 -0.347 0.000 1.688 113 I HN -0.070 nan 8.210 nan 0.000 0.910 114 Y N 1.047 120.878 120.300 -0.781 0.000 2.014 114 Y HA -0.186 4.362 4.550 -0.004 0.000 0.272 114 Y C 2.692 177.915 175.900 -1.129 0.000 1.164 114 Y CA 2.447 59.851 58.100 -1.160 0.000 1.114 114 Y CB -1.290 35.995 38.460 -1.959 0.000 0.961 114 Y HN 0.742 nan 8.280 nan 0.000 0.489 115 G N -0.596 107.691 108.800 -0.854 0.000 2.513 115 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.219 115 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.219 115 G C 1.593 176.484 174.900 -0.016 0.000 1.160 115 G CA 1.154 46.072 45.100 -0.303 0.000 0.767 115 G HN 0.405 nan 8.290 nan 0.000 0.571 116 F N 1.431 121.291 119.950 -0.150 0.000 2.091 116 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 116 F C 2.982 178.789 175.800 0.012 0.000 1.103 116 F CA 2.165 60.142 58.000 -0.039 0.000 1.228 116 F CB -0.097 38.796 39.000 -0.179 0.000 0.984 116 F HN 0.113 nan 8.300 nan 0.000 0.477 117 Q N -0.723 119.103 119.800 0.043 0.000 2.124 117 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 117 Q C 2.168 178.376 176.000 0.346 0.000 0.977 117 Q CA 1.582 57.467 55.803 0.136 0.000 0.850 117 Q CB -1.002 27.845 28.738 0.180 0.000 0.901 117 Q HN 0.525 nan 8.270 nan 0.000 0.429 118 W N 1.392 122.750 121.300 0.097 0.000 2.379 118 W HA -0.057 4.603 4.660 0.001 0.000 0.307 118 W C 2.145 178.654 176.519 -0.018 0.000 1.200 118 W CA 0.802 58.207 57.345 0.101 0.000 1.297 118 W CB -0.393 29.166 29.460 0.166 0.000 1.140 118 W HN 0.178 nan 8.180 nan 0.000 0.507 119 R N -1.763 118.799 120.500 0.103 0.000 2.237 119 R HA 0.058 4.396 4.340 -0.003 0.000 0.195 119 R C 0.111 176.043 176.300 -0.614 0.000 0.956 119 R CA 0.664 56.617 56.100 -0.244 0.000 1.029 119 R CB -0.058 30.059 30.300 -0.306 0.000 0.972 119 R HN 0.216 nan 8.270 nan 0.000 0.493 120 H N -0.539 118.390 119.070 -0.235 0.000 2.779 120 H HA 0.122 4.676 4.556 -0.003 0.000 0.230 120 H C -0.945 174.108 175.328 -0.458 0.000 1.365 120 H CA -0.738 55.052 56.048 -0.430 0.000 1.086 120 H CB -0.364 28.890 29.762 -0.847 0.000 2.038 120 H HN -0.019 nan 8.280 nan 0.000 0.558 121 F N 1.699 121.521 119.950 -0.214 0.000 2.602 121 F HA 0.274 4.800 4.527 -0.002 0.000 0.385 121 F C 1.492 177.250 175.800 -0.071 0.000 1.063 121 F CA 1.980 59.907 58.000 -0.122 0.000 1.233 121 F CB 0.572 39.551 39.000 -0.035 0.000 1.067 121 F HN 0.583 nan 8.300 nan 0.000 0.564 122 G N 3.495 112.039 108.800 -0.426 0.000 2.176 122 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.253 122 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.253 122 G C 0.166 175.047 174.900 -0.033 0.000 0.979 122 G CA -0.054 44.936 45.100 -0.183 0.000 0.641 122 G HN 1.257 nan 8.290 nan 0.000 0.530 123 A N 0.056 122.862 122.820 -0.024 0.000 2.351 123 A HA 0.828 5.146 4.320 -0.003 0.000 0.257 123 A C 0.912 178.632 177.584 0.227 0.000 1.087 123 A CA 1.198 53.296 52.037 0.102 0.000 0.798 123 A CB 0.172 19.216 19.000 0.073 0.000 1.033 123 A HN 2.002 nan 8.150 nan 0.000 0.488 124 R N 0.697 121.320 120.500 0.206 0.000 2.370 124 R HA 0.355 4.693 4.340 -0.003 0.000 0.309 124 R C -0.435 176.022 176.300 0.262 0.000 1.059 124 R CA 0.025 56.234 56.100 0.182 0.000 0.981 124 R CB -0.558 29.811 30.300 0.114 0.000 0.972 124 R HN 0.871 nan 8.270 nan 0.000 0.437 125 Y N 1.847 122.149 120.300 0.004 0.000 2.336 125 Y HA 0.322 4.868 4.550 -0.006 0.000 0.335 125 Y C 0.894 176.754 175.900 -0.067 0.000 1.046 125 Y CA -0.088 57.861 58.100 -0.251 0.000 1.198 125 Y CB 1.733 39.756 38.460 -0.729 0.000 1.182 125 Y HN 0.885 nan 8.280 nan 0.000 0.502 126 E N 2.173 122.047 120.200 -0.544 0.000 2.357 126 E HA 0.173 4.521 4.350 -0.003 0.000 0.190 126 E C -0.418 175.872 176.600 -0.517 0.000 1.022 126 E CA 0.680 56.870 56.400 -0.350 0.000 1.068 126 E CB 0.514 30.095 29.700 -0.198 0.000 1.465 126 E HN 0.592 nan 8.360 nan 0.000 0.503 127 T N -2.569 111.657 114.554 -0.547 0.000 2.883 127 T HA 0.573 4.921 4.350 -0.003 0.000 0.296 127 T C 0.851 175.403 174.700 -0.248 0.000 1.117 127 T CA 0.262 62.160 62.100 -0.336 0.000 1.006 127 T CB 1.055 69.834 68.868 -0.149 0.000 1.191 127 T HN 0.141 nan 8.240 nan 0.000 0.508 128 S N 0.610 116.325 115.700 0.026 0.000 2.402 128 S HA 0.235 4.704 4.470 -0.003 0.000 0.229 128 S C 1.964 176.617 174.600 0.087 0.000 1.021 128 S CA 1.465 59.758 58.200 0.155 0.000 0.974 128 S CB -0.585 62.728 63.200 0.188 0.000 0.800 128 S HN 1.102 nan 8.310 nan 0.000 0.484 129 A N 0.439 123.268 122.820 0.015 0.000 2.259 129 A HA 0.516 4.834 4.320 -0.003 0.000 0.208 129 A C 1.202 178.741 177.584 -0.076 0.000 1.201 129 A CA 0.570 52.602 52.037 -0.008 0.000 0.824 129 A CB -0.289 18.703 19.000 -0.013 0.000 0.838 129 A HN 0.439 nan 8.150 nan 0.000 0.485 130 S N -1.114 114.493 115.700 -0.154 0.000 2.690 130 S HA 0.575 5.043 4.470 -0.003 0.000 0.291 130 S C 0.042 174.359 174.600 -0.472 0.000 1.138 130 S CA -0.307 57.689 58.200 -0.339 0.000 1.013 130 S CB 1.356 64.262 63.200 -0.490 0.000 1.053 130 S HN 0.256 nan 8.310 nan 0.000 0.539 131 S N 0.994 116.377 115.700 -0.527 0.000 2.489 131 S HA 0.603 5.071 4.470 -0.003 0.000 0.291 131 S C -1.188 173.037 174.600 -0.624 0.000 1.151 131 S CA -0.432 57.516 58.200 -0.419 0.000 1.082 131 S CB 0.308 63.395 63.200 -0.189 0.000 1.019 131 S HN 0.711 nan 8.310 nan 0.000 0.492 132 Y N 0.738 120.953 120.300 -0.142 0.000 2.675 132 Y HA 0.301 4.848 4.550 -0.005 0.000 0.248 132 Y C 1.122 176.915 175.900 -0.179 0.000 1.161 132 Y CA -0.166 57.763 58.100 -0.285 0.000 1.203 132 Y CB -0.388 37.651 38.460 -0.702 0.000 1.262 132 Y HN 0.733 nan 8.280 nan 0.000 0.544 133 E N 1.014 121.274 120.200 0.102 0.000 2.585 133 E HA 0.360 4.709 4.350 -0.003 0.000 0.252 133 E C 1.450 178.138 176.600 0.147 0.000 0.981 133 E CA 0.626 57.136 56.400 0.182 0.000 0.943 133 E CB -0.734 29.035 29.700 0.114 0.000 0.923 133 E HN 0.863 nan 8.360 nan 0.000 0.486 134 G N 0.319 109.228 108.800 0.182 0.000 2.159 134 G HA2 0.103 4.061 3.960 -0.003 0.000 0.256 134 G HA3 0.103 4.061 3.960 -0.003 0.000 0.256 134 G C 0.528 175.511 174.900 0.138 0.000 0.977 134 G CA 1.124 46.302 45.100 0.130 0.000 0.652 134 G HN 1.685 nan 8.290 nan 0.000 0.531 135 K N 0.082 120.601 120.400 0.197 0.000 2.274 135 K HA 0.977 5.295 4.320 -0.003 0.000 0.262 135 K C 1.360 178.080 176.600 0.199 0.000 0.961 135 K CA 0.868 57.259 56.287 0.173 0.000 0.833 135 K CB 1.198 33.806 32.500 0.181 0.000 1.102 135 K HN 2.269 nan 8.250 nan 0.000 0.436 136 G N -0.197 108.676 108.800 0.122 0.000 2.828 136 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.463 136 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.463 136 G C -0.352 174.603 174.900 0.091 0.000 1.394 136 G CA -0.387 44.767 45.100 0.089 0.000 0.862 136 G HN 1.426 nan 8.290 nan 0.000 0.540 137 V N 1.123 121.098 119.914 0.101 0.000 2.461 137 V HA 0.337 4.455 4.120 -0.003 0.000 0.275 137 V C 0.492 176.589 176.094 0.006 0.000 1.047 137 V CA 0.056 62.392 62.300 0.060 0.000 0.955 137 V CB 1.650 33.508 31.823 0.058 0.000 0.988 137 V HN 0.745 nan 8.190 nan 0.000 0.471 138 D N 4.252 124.635 120.400 -0.028 0.000 2.508 138 D HA 0.105 4.743 4.640 -0.003 0.000 0.224 138 D C 1.277 177.561 176.300 -0.027 0.000 1.171 138 D CA 0.170 54.134 54.000 -0.060 0.000 1.006 138 D CB 0.751 41.513 40.800 -0.063 0.000 1.073 138 D HN 0.613 nan 8.370 nan 0.000 0.513 139 Q N 1.926 121.714 119.800 -0.019 0.000 2.170 139 Q HA -0.141 4.197 4.340 -0.003 0.000 0.203 139 Q C 1.691 177.674 176.000 -0.028 0.000 0.976 139 Q CA 0.718 56.492 55.803 -0.049 0.000 0.858 139 Q CB 0.494 29.180 28.738 -0.088 0.000 0.907 139 Q HN 0.556 nan 8.270 nan 0.000 0.433 140 I N 0.665 121.245 120.570 0.016 0.000 2.202 140 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 140 I C 2.348 178.490 176.117 0.041 0.000 1.091 140 I CA 1.247 62.579 61.300 0.053 0.000 1.368 140 I CB -1.422 36.640 38.000 0.104 0.000 1.058 140 I HN 0.115 nan 8.210 nan 0.000 0.410 141 A N -0.068 122.765 122.820 0.021 0.000 1.933 141 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 141 A C 2.604 180.192 177.584 0.006 0.000 1.175 141 A CA 2.076 54.120 52.037 0.011 0.000 0.628 141 A CB -0.786 18.216 19.000 0.004 0.000 0.814 141 A HN 0.427 nan 8.150 nan 0.000 0.444 142 S N -0.415 115.284 115.700 -0.000 0.000 2.383 142 S HA 0.005 4.473 4.470 -0.003 0.000 0.227 142 S C 2.116 176.718 174.600 0.003 0.000 1.026 142 S CA 1.498 59.695 58.200 -0.006 0.000 0.981 142 S CB -0.419 62.768 63.200 -0.022 0.000 0.818 142 S HN 0.779 nan 8.310 nan 0.000 0.472 143 A N 1.257 124.089 122.820 0.021 0.000 1.897 143 A HA 0.113 4.431 4.320 -0.003 0.000 0.215 143 A C 2.091 179.688 177.584 0.023 0.000 1.181 143 A CA 1.301 53.377 52.037 0.065 0.000 0.620 143 A CB -0.709 18.399 19.000 0.181 0.000 0.821 143 A HN 0.607 nan 8.150 nan 0.000 0.443 144 I N -0.067 120.501 120.570 -0.004 0.000 2.226 144 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 144 I C 2.948 179.047 176.117 -0.031 0.000 1.100 144 I CA 0.999 62.270 61.300 -0.048 0.000 1.374 144 I CB -0.322 37.660 38.000 -0.031 0.000 1.057 144 I HN 0.337 nan 8.210 nan 0.000 0.413 145 A N 0.849 123.662 122.820 -0.012 0.000 1.883 145 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 145 A C 2.563 180.141 177.584 -0.010 0.000 1.186 145 A CA 2.049 54.081 52.037 -0.009 0.000 0.624 145 A CB -0.986 18.012 19.000 -0.003 0.000 0.822 145 A HN 0.424 nan 8.150 nan 0.000 0.444 146 A N -0.140 122.677 122.820 -0.005 0.000 1.902 146 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 146 A C 2.107 179.687 177.584 -0.006 0.000 1.181 146 A CA 1.576 53.613 52.037 -0.001 0.000 0.623 146 A CB -0.685 18.320 19.000 0.010 0.000 0.818 146 A HN 0.502 nan 8.150 nan 0.000 0.443 147 I N -0.771 119.787 120.570 -0.020 0.000 2.248 147 I HA -0.324 3.844 4.170 -0.003 0.000 0.248 147 I C 2.775 178.871 176.117 -0.035 0.000 1.107 147 I CA 1.653 62.928 61.300 -0.040 0.000 1.373 147 I CB -0.244 37.692 38.000 -0.107 0.000 1.055 147 I HN 0.311 nan 8.210 nan 0.000 0.418 148 R N 0.170 120.652 120.500 -0.031 0.000 2.093 148 R HA 0.050 4.388 4.340 -0.003 0.000 0.224 148 R C 2.316 178.607 176.300 -0.015 0.000 1.101 148 R CA 1.248 57.334 56.100 -0.025 0.000 0.979 148 R CB -0.290 29.997 30.300 -0.022 0.000 0.877 148 R HN 0.324 nan 8.270 nan 0.000 0.441 149 A N 0.389 123.203 122.820 -0.011 0.000 1.984 149 A HA 0.008 4.326 4.320 -0.003 0.000 0.214 149 A C 0.997 178.578 177.584 -0.005 0.000 1.173 149 A CA 0.589 52.622 52.037 -0.007 0.000 0.673 149 A CB 0.064 19.061 19.000 -0.004 0.000 0.830 149 A HN 0.317 nan 8.150 nan 0.000 0.453 150 N N -0.389 118.309 118.700 -0.003 0.000 2.711 150 N HA 0.150 4.889 4.740 -0.003 0.000 0.263 150 N C -2.303 173.209 175.510 0.004 0.000 1.667 150 N CA -1.276 51.775 53.050 0.000 0.000 0.785 150 N CB 1.179 39.667 38.487 0.002 0.000 1.231 150 N HN 0.004 nan 8.380 nan 0.000 0.503 151 P HA -0.126 nan 4.420 nan 0.000 0.218 151 P C 1.005 178.314 177.300 0.015 0.000 1.148 151 P CA 0.964 64.067 63.100 0.004 0.000 0.822 151 P CB 0.202 31.901 31.700 -0.003 0.000 0.784 152 A N -0.215 122.613 122.820 0.013 0.000 2.239 152 A HA 0.041 4.359 4.320 -0.003 0.000 0.209 152 A C 1.398 178.994 177.584 0.020 0.000 1.171 152 A CA 0.161 52.208 52.037 0.017 0.000 0.768 152 A CB -1.101 17.906 19.000 0.011 0.000 0.790 152 A HN 0.262 nan 8.150 nan 0.000 0.478 153 S N -0.229 115.484 115.700 0.021 0.000 2.563 153 S HA 0.124 4.592 4.470 -0.003 0.000 0.284 153 S C 1.021 175.637 174.600 0.026 0.000 1.331 153 S CA -0.234 57.978 58.200 0.019 0.000 1.047 153 S CB 0.254 63.465 63.200 0.018 0.000 0.859 153 S HN 0.556 nan 8.310 nan 0.000 0.514 154 R N 2.239 122.749 120.500 0.017 0.000 2.393 154 R HA 0.190 4.528 4.340 -0.003 0.000 0.244 154 R C 1.313 177.618 176.300 0.008 0.000 0.920 154 R CA 0.309 56.419 56.100 0.017 0.000 1.076 154 R CB 0.038 30.344 30.300 0.010 0.000 1.119 154 R HN 0.594 nan 8.270 nan 0.000 0.524 155 R N 1.079 121.581 120.500 0.004 0.000 2.629 155 R HA 0.282 4.620 4.340 -0.003 0.000 0.386 155 R C 0.421 176.711 176.300 -0.017 0.000 1.071 155 R CA -0.136 55.956 56.100 -0.014 0.000 1.104 155 R CB -0.459 29.830 30.300 -0.019 0.000 1.370 155 R HN 0.100 nan 8.270 nan 0.000 0.574 156 I N 1.800 122.377 120.570 0.012 0.000 2.204 156 I HA 0.234 4.403 4.170 -0.003 0.000 0.291 156 I C -0.696 175.407 176.117 -0.024 0.000 1.153 156 I CA -0.344 60.978 61.300 0.037 0.000 1.546 156 I CB 0.616 38.700 38.000 0.140 0.000 1.490 156 I HN -0.059 nan 8.210 nan 0.000 0.697 157 V N 5.157 125.003 119.914 -0.113 0.000 2.628 157 V HA 0.470 4.588 4.120 -0.003 0.000 0.306 157 V C 0.015 175.896 176.094 -0.356 0.000 1.045 157 V CA -0.685 61.478 62.300 -0.227 0.000 0.905 157 V CB 2.787 34.513 31.823 -0.161 0.000 0.997 157 V HN 0.184 nan 8.190 nan 0.000 0.436 158 V N 3.046 122.575 119.914 -0.642 0.000 2.531 158 V HA 0.556 4.674 4.120 -0.003 0.000 0.301 158 V C -0.161 175.631 176.094 -0.503 0.000 1.034 158 V CA -0.311 61.560 62.300 -0.715 0.000 0.865 158 V CB 2.028 33.066 31.823 -1.309 0.000 0.995 158 V HN 0.862 nan 8.190 nan 0.000 0.424 159 S N 3.142 118.720 115.700 -0.204 0.000 2.472 159 S HA 0.730 5.198 4.470 -0.003 0.000 0.303 159 S C 0.592 175.401 174.600 0.348 0.000 1.099 159 S CA 0.191 58.425 58.200 0.056 0.000 1.077 159 S CB 1.806 65.003 63.200 -0.006 0.000 1.031 159 S HN 1.017 nan 8.310 nan 0.000 0.487 160 A N 4.644 127.779 122.820 0.525 0.000 2.423 160 A HA 0.283 4.601 4.320 -0.003 0.000 0.246 160 A C -0.023 177.826 177.584 0.442 0.000 1.278 160 A CA -0.514 51.854 52.037 0.551 0.000 0.903 160 A CB 0.049 19.421 19.000 0.619 0.000 0.997 160 A HN 0.812 nan 8.150 nan 0.000 0.510 161 W N 1.422 122.915 121.300 0.321 0.000 2.278 161 W HA 0.474 5.133 4.660 -0.002 0.000 0.317 161 W C -1.221 175.466 176.519 0.280 0.000 1.030 161 W CA -0.763 56.718 57.345 0.226 0.000 1.334 161 W CB 0.933 30.499 29.460 0.178 0.000 1.215 161 W HN 0.246 nan 8.180 nan 0.000 0.405 162 N N 7.940 126.521 118.700 -0.199 0.000 2.623 162 N HA 0.273 5.011 4.740 -0.003 0.000 0.256 162 N C -1.748 173.590 175.510 -0.286 0.000 1.045 162 N CA -2.075 50.872 53.050 -0.171 0.000 0.863 162 N CB 1.704 39.887 38.487 -0.507 0.000 1.182 162 N HN 0.105 nan 8.380 nan 0.000 0.523 163 P HA -0.016 nan 4.420 nan 0.000 0.237 163 P C 0.898 178.155 177.300 -0.071 0.000 1.178 163 P CA 0.820 63.864 63.100 -0.093 0.000 0.766 163 P CB 0.070 31.843 31.700 0.121 0.000 0.876 164 T N -4.912 109.599 114.554 -0.072 0.000 3.067 164 T HA -0.016 4.332 4.350 -0.003 0.000 0.261 164 T C 0.846 175.486 174.700 -0.099 0.000 1.110 164 T CA 0.202 62.265 62.100 -0.062 0.000 1.113 164 T CB -0.647 68.200 68.868 -0.036 0.000 0.917 164 T HN -0.114 nan 8.240 nan 0.000 0.499 165 D N 1.735 122.038 120.400 -0.161 0.000 2.483 165 D HA 0.374 5.012 4.640 -0.003 0.000 0.220 165 D C 1.591 177.785 176.300 -0.177 0.000 1.173 165 D CA -0.032 53.866 54.000 -0.170 0.000 0.964 165 D CB 0.598 41.263 40.800 -0.224 0.000 1.046 165 D HN 0.311 nan 8.370 nan 0.000 0.517 166 L N 3.602 124.751 121.223 -0.123 0.000 2.127 166 L HA -0.027 4.311 4.340 -0.003 0.000 0.211 166 L C 2.316 179.110 176.870 -0.125 0.000 1.089 166 L CA 2.313 57.088 54.840 -0.108 0.000 0.757 166 L CB -1.556 40.462 42.059 -0.068 0.000 0.899 166 L HN 0.530 nan 8.230 nan 0.000 0.434 167 G N -1.658 107.059 108.800 -0.137 0.000 2.453 167 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.215 167 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.215 167 G C 2.040 176.815 174.900 -0.209 0.000 1.201 167 G CA 1.294 46.301 45.100 -0.155 0.000 0.784 167 G HN 0.547 nan 8.290 nan 0.000 0.545 168 S N -0.179 115.359 115.700 -0.269 0.000 2.368 168 S HA -0.161 4.307 4.470 -0.003 0.000 0.226 168 S C 2.442 176.856 174.600 -0.310 0.000 1.044 168 S CA 1.733 59.738 58.200 -0.324 0.000 1.062 168 S CB -0.262 62.712 63.200 -0.376 0.000 0.931 168 S HN 0.188 nan 8.310 nan 0.000 0.440 169 M N 0.701 120.126 119.600 -0.292 0.000 2.460 169 M HA 0.060 4.538 4.480 -0.003 0.000 0.263 169 M C 2.105 178.316 176.300 -0.148 0.000 1.071 169 M CA 0.872 56.011 55.300 -0.268 0.000 1.096 169 M CB -1.502 30.971 32.600 -0.212 0.000 1.408 169 M HN 0.457 nan 8.290 nan 0.000 0.463 170 A N -0.922 121.823 122.820 -0.125 0.000 2.072 170 A HA 0.102 4.420 4.320 -0.003 0.000 0.216 170 A C 1.230 178.777 177.584 -0.062 0.000 1.156 170 A CA 0.640 52.632 52.037 -0.074 0.000 0.701 170 A CB 0.346 19.306 19.000 -0.067 0.000 0.816 170 A HN 0.354 nan 8.150 nan 0.000 0.458 171 L N 1.167 122.332 121.223 -0.097 0.000 2.457 171 L HA 0.306 4.644 4.340 -0.003 0.000 0.259 171 L C -2.937 173.862 176.870 -0.118 0.000 1.377 171 L CA -1.091 53.706 54.840 -0.072 0.000 0.887 171 L CB 1.588 43.607 42.059 -0.066 0.000 1.085 171 L HN 0.114 nan 8.230 nan 0.000 0.509 172 P HA 0.371 nan 4.420 nan 0.000 0.279 172 P C -2.645 174.622 177.300 -0.055 0.000 1.252 172 P CA -1.479 61.508 63.100 -0.188 0.000 0.811 172 P CB -0.001 31.542 31.700 -0.262 0.000 1.035 173 P HA 0.011 nan 4.420 nan 0.000 0.264 173 P C 0.625 178.112 177.300 0.312 0.000 1.183 173 P CA 0.064 63.131 63.100 -0.054 0.000 0.763 173 P CB 0.288 31.907 31.700 -0.135 0.000 0.807 174 C N 1.691 121.182 119.300 0.317 0.000 2.457 174 C HA -0.053 4.405 4.460 -0.003 0.000 0.278 174 C C 1.226 176.482 174.990 0.443 0.000 1.309 174 C CA 0.591 59.835 59.018 0.376 0.000 1.735 174 C CB -1.850 26.123 27.740 0.388 0.000 1.992 174 C HN 0.686 nan 8.230 nan 0.000 0.493 175 H N -1.298 118.107 119.070 0.558 0.000 2.641 175 H HA 0.523 5.077 4.556 -0.003 0.000 0.295 175 H C 0.387 176.088 175.328 0.621 0.000 1.070 175 H CA -0.637 55.688 56.048 0.462 0.000 1.257 175 H CB 0.638 30.582 29.762 0.305 0.000 1.393 175 H HN -0.109 nan 8.280 nan 0.000 0.464 176 V N 3.388 123.656 119.914 0.589 0.000 2.685 176 V HA 0.108 4.226 4.120 -0.003 0.000 0.244 176 V C 0.463 176.858 176.094 0.502 0.000 1.054 176 V CA 0.845 63.478 62.300 0.555 0.000 1.076 176 V CB 0.152 32.224 31.823 0.415 0.000 0.725 176 V HN 0.756 nan 8.190 nan 0.000 0.467 177 L N -0.390 121.099 121.223 0.442 0.000 2.653 177 L HA 0.582 4.920 4.340 -0.003 0.000 0.257 177 L C -1.858 175.191 176.870 0.298 0.000 0.969 177 L CA -0.860 54.148 54.840 0.280 0.000 0.869 177 L CB 2.211 44.352 42.059 0.137 0.000 1.439 177 L HN 0.198 nan 8.230 nan 0.000 0.414 178 F N 0.854 120.825 119.950 0.034 0.000 2.626 178 F HA 0.739 5.264 4.527 -0.003 0.000 0.311 178 F C -1.241 174.451 175.800 -0.180 0.000 1.088 178 F CA -0.609 57.337 58.000 -0.090 0.000 0.949 178 F CB 1.653 40.560 39.000 -0.154 0.000 1.322 178 F HN 0.715 nan 8.300 nan 0.000 0.461 179 Q N 1.941 121.715 119.800 -0.044 0.000 2.347 179 Q HA 0.541 4.879 4.340 -0.003 0.000 0.271 179 Q C -2.201 173.756 176.000 -0.070 0.000 1.064 179 Q CA -0.675 55.071 55.803 -0.096 0.000 0.800 179 Q CB 2.086 30.826 28.738 0.004 0.000 1.304 179 Q HN 0.694 nan 8.270 nan 0.000 0.438 180 F N 1.937 121.959 119.950 0.119 0.000 2.399 180 F HA 0.503 5.028 4.527 -0.003 0.000 0.328 180 F C 0.506 176.345 175.800 0.064 0.000 1.084 180 F CA -0.547 57.518 58.000 0.108 0.000 1.053 180 F CB 1.481 40.535 39.000 0.090 0.000 1.209 180 F HN 0.492 nan 8.300 nan 0.000 0.502 181 N N 0.890 119.766 118.700 0.293 0.000 2.336 181 N HA 0.487 5.225 4.740 -0.003 0.000 0.290 181 N C -2.273 173.308 175.510 0.118 0.000 1.058 181 N CA -0.242 52.903 53.050 0.158 0.000 0.865 181 N CB 2.245 40.805 38.487 0.121 0.000 1.581 181 N HN 0.337 nan 8.380 nan 0.000 0.480 182 V N 2.357 122.315 119.914 0.073 0.000 2.409 182 V HA 0.537 4.655 4.120 -0.003 0.000 0.291 182 V C -0.266 175.849 176.094 0.035 0.000 1.020 182 V CA -0.287 62.039 62.300 0.042 0.000 0.848 182 V CB 1.409 33.243 31.823 0.018 0.000 0.990 182 V HN 0.670 nan 8.190 nan 0.000 0.430 183 T N 2.862 117.435 114.554 0.032 0.000 2.991 183 T HA 0.356 4.704 4.350 -0.003 0.000 0.303 183 T C -0.519 174.193 174.700 0.020 0.000 1.015 183 T CA -0.419 61.697 62.100 0.025 0.000 1.007 183 T CB 1.211 70.096 68.868 0.029 0.000 1.034 183 T HN 0.752 nan 8.240 nan 0.000 0.446 184 D N 2.180 122.589 120.400 0.014 0.000 2.686 184 D HA -0.183 4.455 4.640 -0.003 0.000 0.235 184 D C 1.261 177.567 176.300 0.009 0.000 1.160 184 D CA 2.073 56.080 54.000 0.011 0.000 0.645 184 D CB -1.190 39.618 40.800 0.012 0.000 1.039 184 D HN 1.304 nan 8.370 nan 0.000 0.423 185 G N -0.459 108.345 108.800 0.006 0.000 2.153 185 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.252 185 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.252 185 G C 0.213 175.115 174.900 0.003 0.000 0.994 185 G CA 0.827 45.927 45.100 0.002 0.000 0.698 185 G HN 0.495 nan 8.290 nan 0.000 0.521 186 K N -0.489 119.918 120.400 0.012 0.000 2.323 186 K HA 0.601 4.919 4.320 -0.003 0.000 0.259 186 K C -0.596 176.020 176.600 0.026 0.000 0.947 186 K CA -1.083 55.215 56.287 0.018 0.000 0.819 186 K CB 2.197 34.713 32.500 0.027 0.000 1.109 186 K HN 0.068 nan 8.250 nan 0.000 0.429 187 L N 2.334 123.570 121.223 0.022 0.000 2.281 187 L HA 0.273 4.611 4.340 -0.003 0.000 0.285 187 L C -0.707 176.228 176.870 0.107 0.000 1.074 187 L CA 0.589 55.454 54.840 0.041 0.000 0.817 187 L CB 1.018 43.060 42.059 -0.029 0.000 1.168 187 L HN 0.533 nan 8.230 nan 0.000 0.434 188 S N 3.326 119.124 115.700 0.163 0.000 2.648 188 S HA 0.701 5.169 4.470 -0.003 0.000 0.305 188 S C -1.246 173.535 174.600 0.301 0.000 1.094 188 S CA -0.624 57.690 58.200 0.191 0.000 0.983 188 S CB 1.738 65.010 63.200 0.120 0.000 1.101 188 S HN 0.812 nan 8.310 nan 0.000 0.514 189 C N 1.648 121.105 119.300 0.261 0.000 2.686 189 C HA 0.874 5.332 4.460 -0.003 0.000 0.318 189 C C -0.788 174.285 174.990 0.138 0.000 1.160 189 C CA -0.238 58.917 59.018 0.228 0.000 1.396 189 C CB 0.083 27.984 27.740 0.269 0.000 1.924 189 C HN 1.007 nan 8.230 nan 0.000 0.471 190 A N 7.206 130.063 122.820 0.061 0.000 2.371 190 A HA 0.877 5.196 4.320 -0.003 0.000 0.311 190 A C -0.835 176.783 177.584 0.057 0.000 1.068 190 A CA -0.464 51.539 52.037 -0.057 0.000 0.744 190 A CB 1.575 20.580 19.000 0.008 0.000 1.239 190 A HN 0.998 nan 8.150 nan 0.000 0.435 191 M N 2.850 122.437 119.600 -0.022 0.000 2.326 191 M HA 0.385 4.863 4.480 -0.003 0.000 0.306 191 M C -2.281 174.117 176.300 0.164 0.000 1.054 191 M CA -0.567 54.743 55.300 0.017 0.000 0.922 191 M CB 1.674 34.028 32.600 -0.409 0.000 1.632 191 M HN 0.804 nan 8.290 nan 0.000 0.436 192 Y N 3.967 124.372 120.300 0.176 0.000 2.367 192 Y HA 0.401 4.949 4.550 -0.003 0.000 0.342 192 Y C -0.575 175.451 175.900 0.211 0.000 0.979 192 Y CA -0.006 58.225 58.100 0.218 0.000 1.161 192 Y CB 0.838 39.386 38.460 0.146 0.000 1.155 192 Y HN 0.708 nan 8.280 nan 0.000 0.503 193 Q N 6.627 126.283 119.800 -0.241 0.000 2.348 193 Q HA 0.278 4.616 4.340 -0.003 0.000 0.265 193 Q C 0.666 176.543 176.000 -0.205 0.000 0.998 193 Q CA -0.771 55.032 55.803 -0.000 0.000 0.831 193 Q CB 0.982 29.846 28.738 0.210 0.000 1.251 193 Q HN 0.953 nan 8.270 nan 0.000 0.456 194 R N 1.468 122.026 120.500 0.096 0.000 2.148 194 R HA 0.118 4.456 4.340 -0.003 0.000 0.223 194 R C 0.158 176.560 176.300 0.170 0.000 1.088 194 R CA 0.564 56.770 56.100 0.177 0.000 0.985 194 R CB 0.301 30.753 30.300 0.252 0.000 0.880 194 R HN 0.312 nan 8.270 nan 0.000 0.451 195 S N -0.806 115.007 115.700 0.188 0.000 2.562 195 S HA 0.588 5.056 4.470 -0.003 0.000 0.274 195 S C -1.337 173.378 174.600 0.192 0.000 1.160 195 S CA -0.367 57.974 58.200 0.235 0.000 0.933 195 S CB 1.956 65.354 63.200 0.330 0.000 1.100 195 S HN 0.478 nan 8.310 nan 0.000 0.468 196 G N 2.719 111.526 108.800 0.012 0.000 2.731 196 G HA2 0.505 4.463 3.960 -0.003 0.000 0.298 196 G HA3 0.505 4.463 3.960 -0.003 0.000 0.298 196 G C -1.568 173.015 174.900 -0.527 0.000 1.424 196 G CA -0.757 44.298 45.100 -0.076 0.000 1.029 196 G HN 0.731 nan 8.290 nan 0.000 0.518 197 D N 3.008 123.234 120.400 -0.289 0.000 2.277 197 D HA 0.098 4.736 4.640 -0.003 0.000 0.249 197 D C 1.133 177.443 176.300 0.016 0.000 1.134 197 D CA -0.701 53.169 54.000 -0.216 0.000 0.863 197 D CB 1.767 42.761 40.800 0.324 0.000 1.143 197 D HN 0.082 nan 8.370 nan 0.000 0.458 198 M N 2.510 122.113 119.600 0.006 0.000 2.229 198 M HA -0.020 4.458 4.480 -0.003 0.000 0.264 198 M C 2.155 178.605 176.300 0.249 0.000 1.063 198 M CA 1.035 56.410 55.300 0.124 0.000 1.114 198 M CB -1.289 31.308 32.600 -0.005 0.000 1.387 198 M HN 0.711 nan 8.290 nan 0.000 0.420 199 G N -0.115 108.804 108.800 0.198 0.000 2.421 199 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.216 199 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.216 199 G C 1.454 176.418 174.900 0.107 0.000 1.171 199 G CA 0.669 45.843 45.100 0.124 0.000 0.775 199 G HN 0.317 nan 8.290 nan 0.000 0.543 200 L N -0.701 120.599 121.223 0.127 0.000 2.691 200 L HA 0.349 4.687 4.340 -0.003 0.000 0.185 200 L C 2.838 179.805 176.870 0.162 0.000 1.081 200 L CA 1.285 56.191 54.840 0.110 0.000 0.865 200 L CB -1.175 40.924 42.059 0.066 0.000 1.370 200 L HN 0.242 nan 8.230 nan 0.000 0.488 201 G N -0.275 108.629 108.800 0.174 0.000 2.421 201 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.216 201 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.216 201 G C 1.600 176.648 174.900 0.247 0.000 1.171 201 G CA 1.318 46.537 45.100 0.198 0.000 0.775 201 G HN 0.169 nan 8.290 nan 0.000 0.543 202 V N 1.945 121.999 119.914 0.233 0.000 2.307 202 V HA -0.081 4.037 4.120 -0.003 0.000 0.245 202 V C 0.281 176.497 176.094 0.204 0.000 1.045 202 V CA 2.098 64.563 62.300 0.275 0.000 1.024 202 V CB -0.904 31.085 31.823 0.277 0.000 0.651 202 V HN 0.279 nan 8.190 nan 0.000 0.449 203 P HA -0.174 nan 4.420 nan 0.000 0.216 203 P C 1.703 178.971 177.300 -0.053 0.000 1.150 203 P CA 1.439 64.489 63.100 -0.085 0.000 0.837 203 P CB -0.110 31.516 31.700 -0.125 0.000 0.786 204 F N 0.800 120.710 119.950 -0.066 0.000 2.134 204 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 204 F C 1.691 177.406 175.800 -0.140 0.000 1.097 204 F CA 1.788 59.738 58.000 -0.083 0.000 1.264 204 F CB -0.769 38.228 39.000 -0.003 0.000 1.001 204 F HN -0.092 nan 8.300 nan 0.000 0.479 205 N N 0.227 119.012 118.700 0.141 0.000 2.270 205 N HA -0.120 4.618 4.740 -0.003 0.000 0.181 205 N C 1.877 177.253 175.510 -0.223 0.000 1.016 205 N CA 1.354 54.401 53.050 -0.005 0.000 0.870 205 N CB -0.166 38.359 38.487 0.063 0.000 0.979 205 N HN 0.274 nan 8.380 nan 0.000 0.431 206 I N 1.346 121.789 120.570 -0.213 0.000 2.163 206 I HA -0.285 3.883 4.170 -0.003 0.000 0.243 206 I C 2.540 178.267 176.117 -0.649 0.000 1.085 206 I CA 0.968 62.039 61.300 -0.380 0.000 1.347 206 I CB -0.386 37.393 38.000 -0.369 0.000 1.044 206 I HN 0.178 nan 8.210 nan 0.000 0.408 207 A N 0.250 122.699 122.820 -0.617 0.000 1.883 207 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 207 A C 2.490 179.758 177.584 -0.527 0.000 1.186 207 A CA 2.462 54.084 52.037 -0.691 0.000 0.624 207 A CB -0.851 17.746 19.000 -0.673 0.000 0.822 207 A HN 0.427 nan 8.150 nan 0.000 0.444 208 S N -1.291 114.070 115.700 -0.565 0.000 2.355 208 S HA -0.144 4.324 4.470 -0.003 0.000 0.222 208 S C 1.852 176.058 174.600 -0.655 0.000 1.031 208 S CA 1.601 59.458 58.200 -0.572 0.000 0.993 208 S CB -0.628 62.253 63.200 -0.531 0.000 0.859 208 S HN 0.656 nan 8.310 nan 0.000 0.453 209 Y N 2.081 121.949 120.300 -0.720 0.000 2.293 209 Y HA -0.042 4.506 4.550 -0.003 0.000 0.291 209 Y C 2.899 178.328 175.900 -0.785 0.000 1.137 209 Y CA 0.888 58.477 58.100 -0.852 0.000 1.202 209 Y CB -0.508 37.247 38.460 -1.174 0.000 0.990 209 Y HN 0.161 nan 8.280 nan 0.000 0.537 210 S N 0.169 115.444 115.700 -0.710 0.000 2.368 210 S HA -0.192 4.276 4.470 -0.003 0.000 0.225 210 S C 1.988 176.484 174.600 -0.173 0.000 1.030 210 S CA 1.446 59.436 58.200 -0.349 0.000 0.999 210 S CB -0.616 62.394 63.200 -0.317 0.000 0.844 210 S HN 0.369 nan 8.310 nan 0.000 0.459 211 L N 1.526 122.630 121.223 -0.199 0.000 2.093 211 L HA 0.078 4.416 4.340 -0.003 0.000 0.208 211 L C 1.992 178.652 176.870 -0.350 0.000 1.085 211 L CA 1.299 55.942 54.840 -0.328 0.000 0.755 211 L CB -0.708 41.079 42.059 -0.452 0.000 0.904 211 L HN 0.266 nan 8.230 nan 0.000 0.435 212 L N -0.791 120.228 121.223 -0.341 0.000 2.042 212 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 212 L C 2.271 179.078 176.870 -0.105 0.000 1.076 212 L CA 2.500 57.187 54.840 -0.254 0.000 0.749 212 L CB -1.101 40.737 42.059 -0.369 0.000 0.893 212 L HN 0.354 nan 8.230 nan 0.000 0.432 213 T N -0.149 114.381 114.554 -0.039 0.000 2.708 213 T HA -0.145 4.203 4.350 -0.003 0.000 0.266 213 T C 1.978 176.651 174.700 -0.044 0.000 1.037 213 T CA 2.007 64.147 62.100 0.067 0.000 1.146 213 T CB -0.365 68.578 68.868 0.125 0.000 0.865 213 T HN 0.325 nan 8.240 nan 0.000 0.435 214 I N 0.844 121.359 120.570 -0.092 0.000 2.226 214 I HA -0.133 4.035 4.170 -0.003 0.000 0.245 214 I C 2.385 178.434 176.117 -0.113 0.000 1.100 214 I CA 1.050 62.288 61.300 -0.103 0.000 1.374 214 I CB -0.360 37.541 38.000 -0.165 0.000 1.057 214 I HN 0.187 nan 8.210 nan 0.000 0.413 215 L N 0.297 121.403 121.223 -0.196 0.000 1.994 215 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 215 L C 2.511 179.228 176.870 -0.255 0.000 1.071 215 L CA 1.529 56.169 54.840 -0.333 0.000 0.745 215 L CB -0.118 41.694 42.059 -0.412 0.000 0.892 215 L HN -0.011 nan 8.230 nan 0.000 0.431 216 V N 0.316 120.116 119.914 -0.190 0.000 2.427 216 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 216 V C 2.848 178.852 176.094 -0.149 0.000 1.051 216 V CA 1.437 63.624 62.300 -0.188 0.000 1.048 216 V CB -1.012 30.601 31.823 -0.349 0.000 0.666 216 V HN 0.602 nan 8.190 nan 0.000 0.456 217 A N -0.154 122.596 122.820 -0.116 0.000 1.883 217 A HA -0.329 3.989 4.320 -0.003 0.000 0.217 217 A C 2.115 179.687 177.584 -0.020 0.000 1.186 217 A CA 2.513 54.509 52.037 -0.068 0.000 0.624 217 A CB -0.864 18.116 19.000 -0.033 0.000 0.822 217 A HN 0.735 nan 8.150 nan 0.000 0.444 218 H N -0.901 118.132 119.070 -0.062 0.000 2.293 218 H HA -0.091 4.463 4.556 -0.003 0.000 0.300 218 H C 1.815 177.178 175.328 0.058 0.000 1.082 218 H CA 1.792 57.841 56.048 0.002 0.000 1.308 218 H CB -0.276 29.492 29.762 0.009 0.000 1.375 218 H HN 0.296 nan 8.280 nan 0.000 0.495 219 L N 0.644 121.968 121.223 0.167 0.000 2.081 219 L HA -0.153 4.185 4.340 -0.003 0.000 0.212 219 L C 2.083 178.961 176.870 0.013 0.000 1.080 219 L CA 2.465 57.409 54.840 0.173 0.000 0.754 219 L CB -0.854 41.336 42.059 0.218 0.000 0.893 219 L HN 0.658 nan 8.230 nan 0.000 0.433 220 T N -4.331 110.198 114.554 -0.041 0.000 3.086 220 T HA 0.409 4.757 4.350 -0.003 0.000 0.250 220 T C 1.305 175.961 174.700 -0.073 0.000 1.074 220 T CA 0.198 62.261 62.100 -0.062 0.000 0.988 220 T CB -0.047 68.769 68.868 -0.088 0.000 0.988 220 T HN 0.591 nan 8.240 nan 0.000 0.530 221 G N 1.131 109.869 108.800 -0.102 0.000 2.143 221 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.248 221 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.248 221 G C -0.117 174.742 174.900 -0.068 0.000 0.991 221 G CA 0.293 45.333 45.100 -0.101 0.000 0.689 221 G HN 0.608 nan 8.290 nan 0.000 0.522 222 L N -0.635 120.552 121.223 -0.060 0.000 2.376 222 L HA 0.647 4.985 4.340 -0.003 0.000 0.267 222 L C 0.440 177.297 176.870 -0.021 0.000 1.035 222 L CA -1.234 53.584 54.840 -0.038 0.000 0.800 222 L CB 1.021 43.053 42.059 -0.044 0.000 1.290 222 L HN -0.002 nan 8.230 nan 0.000 0.462 223 Q N 1.147 120.943 119.800 -0.008 0.000 2.235 223 Q HA 0.431 4.769 4.340 -0.003 0.000 0.256 223 Q C -2.408 173.596 176.000 0.007 0.000 0.951 223 Q CA -1.977 53.829 55.803 0.005 0.000 0.890 223 Q CB 1.624 30.368 28.738 0.010 0.000 1.279 223 Q HN 0.221 nan 8.270 nan 0.000 0.444 224 P HA 0.113 nan 4.420 nan 0.000 0.275 224 P C -0.111 177.209 177.300 0.034 0.000 1.228 224 P CA 0.121 63.233 63.100 0.020 0.000 0.786 224 P CB 1.051 32.756 31.700 0.008 0.000 0.927 225 G N 1.808 110.641 108.800 0.055 0.000 2.571 225 G HA2 0.139 4.097 3.960 -0.003 0.000 0.225 225 G HA3 0.139 4.097 3.960 -0.003 0.000 0.225 225 G C -0.405 174.540 174.900 0.075 0.000 1.731 225 G CA 0.304 45.439 45.100 0.058 0.000 0.858 225 G HN 0.571 nan 8.290 nan 0.000 0.611 226 E N -1.397 118.861 120.200 0.097 0.000 2.383 226 E HA 0.507 4.855 4.350 -0.003 0.000 0.275 226 E C -2.068 174.640 176.600 0.181 0.000 0.918 226 E CA -0.900 55.567 56.400 0.111 0.000 0.764 226 E CB 2.435 32.165 29.700 0.050 0.000 1.252 226 E HN 0.062 nan 8.360 nan 0.000 0.449 227 F N 3.959 123.945 119.950 0.061 0.000 2.427 227 F HA 0.504 5.029 4.527 -0.003 0.000 0.346 227 F C -1.509 174.307 175.800 0.027 0.000 1.120 227 F CA -0.687 57.337 58.000 0.042 0.000 1.033 227 F CB 1.127 40.151 39.000 0.040 0.000 1.126 227 F HN 0.144 nan 8.300 nan 0.000 0.462 228 V N 6.589 126.001 119.914 -0.835 0.000 2.409 228 V HA 0.277 4.395 4.120 -0.003 0.000 0.291 228 V C -0.759 174.553 176.094 -1.304 0.000 1.020 228 V CA -0.690 61.061 62.300 -0.915 0.000 0.848 228 V CB 1.306 32.723 31.823 -0.676 0.000 0.990 228 V HN 0.836 nan 8.190 nan 0.000 0.430 229 H N 4.763 123.137 119.070 -1.161 0.000 2.551 229 H HA 0.587 5.141 4.556 -0.003 0.000 0.321 229 H C -1.528 173.472 175.328 -0.547 0.000 1.028 229 H CA -0.776 54.796 56.048 -0.793 0.000 1.215 229 H CB 0.888 30.444 29.762 -0.343 0.000 1.414 229 H HN 0.508 nan 8.280 nan 0.000 0.480 230 F N 5.174 125.133 119.950 0.015 0.000 2.458 230 F HA 0.391 4.915 4.527 -0.003 0.000 0.336 230 F C -0.565 175.042 175.800 -0.323 0.000 1.114 230 F CA -0.779 57.141 58.000 -0.134 0.000 0.987 230 F CB 1.307 40.288 39.000 -0.032 0.000 1.130 230 F HN 0.341 nan 8.300 nan 0.000 0.458 231 L N 1.959 123.050 121.223 -0.219 0.000 2.386 231 L HA 0.629 4.967 4.340 -0.003 0.000 0.271 231 L C 0.800 177.395 176.870 -0.459 0.000 0.993 231 L CA -0.462 54.154 54.840 -0.373 0.000 0.819 231 L CB 2.093 43.972 42.059 -0.299 0.000 1.294 231 L HN 0.803 nan 8.230 nan 0.000 0.414 232 G N 0.987 109.493 108.800 -0.491 0.000 2.535 232 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.210 232 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.210 232 G C -0.021 174.766 174.900 -0.188 0.000 1.593 232 G CA -0.027 44.804 45.100 -0.447 0.000 0.948 232 G HN 0.588 nan 8.290 nan 0.000 0.476 233 D N 1.449 121.964 120.400 0.191 0.000 2.312 233 D HA 0.457 5.095 4.640 -0.003 0.000 0.252 233 D C -0.532 175.841 176.300 0.121 0.000 1.150 233 D CA -0.085 54.081 54.000 0.277 0.000 0.870 233 D CB 1.283 42.288 40.800 0.341 0.000 1.153 233 D HN 0.243 nan 8.370 nan 0.000 0.457 234 A N 5.386 128.244 122.820 0.063 0.000 2.311 234 A HA 0.459 4.777 4.320 -0.003 0.000 0.306 234 A C -0.676 176.888 177.584 -0.032 0.000 1.189 234 A CA -0.779 51.218 52.037 -0.067 0.000 0.791 234 A CB 0.872 19.824 19.000 -0.080 0.000 1.172 234 A HN 0.739 nan 8.150 nan 0.000 0.481 235 H N 0.068 119.111 119.070 -0.045 0.000 2.821 235 H HA 0.765 5.319 4.556 -0.004 0.000 0.373 235 H C -1.876 173.373 175.328 -0.130 0.000 1.165 235 H CA -1.060 54.919 56.048 -0.115 0.000 1.154 235 H CB 1.494 31.145 29.762 -0.185 0.000 1.765 235 H HN 0.281 nan 8.280 nan 0.000 0.549 236 V N 2.960 122.872 119.914 -0.003 0.000 2.417 236 V HA 0.139 4.258 4.120 -0.003 0.000 0.291 236 V C -0.757 175.314 176.094 -0.038 0.000 1.024 236 V CA -0.689 61.623 62.300 0.020 0.000 0.861 236 V CB 0.994 32.837 31.823 0.033 0.000 0.985 236 V HN 0.603 nan 8.190 nan 0.000 0.436 237 Y N 4.089 124.502 120.300 0.189 0.000 2.411 237 Y HA 0.129 4.679 4.550 0.000 0.000 0.333 237 Y C 1.091 176.971 175.900 -0.033 0.000 1.186 237 Y CA -0.312 57.806 58.100 0.030 0.000 1.381 237 Y CB 0.597 38.979 38.460 -0.131 0.000 1.273 237 Y HN 0.450 nan 8.280 nan 0.000 0.546 238 L N 2.015 123.305 121.223 0.110 0.000 2.079 238 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 238 L C 2.033 178.917 176.870 0.023 0.000 1.081 238 L CA 1.814 56.684 54.840 0.051 0.000 0.752 238 L CB -0.931 41.151 42.059 0.037 0.000 0.896 238 L HN 0.777 nan 8.230 nan 0.000 0.433 239 D N -2.551 117.820 120.400 -0.050 0.000 2.363 239 D HA -0.167 4.471 4.640 -0.003 0.000 0.220 239 D C 1.490 177.788 176.300 -0.003 0.000 0.994 239 D CA 0.941 54.898 54.000 -0.071 0.000 0.890 239 D CB -0.522 40.203 40.800 -0.124 0.000 0.906 239 D HN 0.526 nan 8.370 nan 0.000 0.530 240 H N -0.781 118.361 119.070 0.120 0.000 2.551 240 H HA 0.210 4.764 4.556 -0.004 0.000 0.271 240 H C 1.938 177.314 175.328 0.079 0.000 0.984 240 H CA -0.282 55.830 56.048 0.106 0.000 1.164 240 H CB 0.924 30.776 29.762 0.150 0.000 1.437 240 H HN -0.069 nan 8.280 nan 0.000 0.550 241 V N 1.265 121.272 119.914 0.156 0.000 2.252 241 V HA -0.310 3.808 4.120 -0.003 0.000 0.249 241 V C 1.705 177.847 176.094 0.080 0.000 1.056 241 V CA 2.181 64.539 62.300 0.097 0.000 1.022 241 V CB -0.210 31.648 31.823 0.059 0.000 0.641 241 V HN 0.516 nan 8.190 nan 0.000 0.445 242 D N -0.578 119.867 120.400 0.075 0.000 2.117 242 D HA -0.132 4.507 4.640 -0.003 0.000 0.198 242 D C 2.393 178.727 176.300 0.055 0.000 0.982 242 D CA 1.734 55.767 54.000 0.054 0.000 0.828 242 D CB -0.382 40.447 40.800 0.047 0.000 0.967 242 D HN 0.447 nan 8.370 nan 0.000 0.464 243 S N -0.261 115.485 115.700 0.077 0.000 2.368 243 S HA -0.042 4.426 4.470 -0.003 0.000 0.224 243 S C 2.087 176.722 174.600 0.058 0.000 1.029 243 S CA 0.427 58.666 58.200 0.064 0.000 0.988 243 S CB -0.249 62.997 63.200 0.076 0.000 0.838 243 S HN 0.165 nan 8.310 nan 0.000 0.462 244 L N 1.706 122.976 121.223 0.078 0.000 2.083 244 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 244 L C 2.817 179.709 176.870 0.037 0.000 1.083 244 L CA 1.698 56.577 54.840 0.064 0.000 0.752 244 L CB -0.502 41.601 42.059 0.072 0.000 0.899 244 L HN 0.506 nan 8.230 nan 0.000 0.433 245 R N -0.190 120.329 120.500 0.032 0.000 2.148 245 R HA -0.106 4.232 4.340 -0.003 0.000 0.223 245 R C 2.209 178.514 176.300 0.008 0.000 1.088 245 R CA 1.136 57.246 56.100 0.017 0.000 0.985 245 R CB -0.681 29.628 30.300 0.016 0.000 0.880 245 R HN 0.327 nan 8.270 nan 0.000 0.451 246 Q N 1.949 121.754 119.800 0.008 0.000 2.046 246 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 246 Q C 2.051 178.035 176.000 -0.026 0.000 0.975 246 Q CA 1.712 57.511 55.803 -0.008 0.000 0.836 246 Q CB -0.807 27.929 28.738 -0.003 0.000 0.896 246 Q HN 0.730 nan 8.270 nan 0.000 0.428 247 Q N 0.184 119.979 119.800 -0.009 0.000 2.077 247 Q HA -0.163 4.175 4.340 -0.003 0.000 0.206 247 Q C 2.141 178.125 176.000 -0.027 0.000 0.989 247 Q CA 2.245 58.039 55.803 -0.015 0.000 0.853 247 Q CB -0.445 28.319 28.738 0.043 0.000 0.907 247 Q HN 0.909 nan 8.270 nan 0.000 0.418 248 I N -0.958 119.611 120.570 -0.001 0.000 3.176 248 I HA -0.139 4.029 4.170 -0.003 0.000 0.275 248 I C 1.389 177.500 176.117 -0.011 0.000 1.298 248 I CA 0.652 61.953 61.300 0.001 0.000 1.445 248 I CB -0.318 37.686 38.000 0.007 0.000 1.075 248 I HN 0.256 nan 8.210 nan 0.000 0.482 249 Q N 1.722 121.504 119.800 -0.031 0.000 2.425 249 Q HA 0.127 4.465 4.340 -0.003 0.000 0.204 249 Q C 0.356 176.311 176.000 -0.074 0.000 0.933 249 Q CA 0.084 55.867 55.803 -0.033 0.000 0.939 249 Q CB -0.277 28.444 28.738 -0.027 0.000 1.044 249 Q HN 0.586 nan 8.270 nan 0.000 0.513 250 R N 2.894 123.301 120.500 -0.155 0.000 2.401 250 R HA 0.234 4.572 4.340 -0.003 0.000 0.299 250 R C -2.336 173.869 176.300 -0.159 0.000 1.064 250 R CA -1.713 54.204 56.100 -0.304 0.000 1.000 250 R CB -0.085 29.792 30.300 -0.706 0.000 0.973 250 R HN 0.037 nan 8.270 nan 0.000 0.438 251 P HA 0.097 nan 4.420 nan 0.000 0.271 251 P C -2.401 174.923 177.300 0.039 0.000 1.226 251 P CA -1.361 61.753 63.100 0.023 0.000 0.765 251 P CB 0.256 31.998 31.700 0.071 0.000 0.835 252 P HA 0.160 nan 4.420 nan 0.000 0.271 252 P C -0.038 177.115 177.300 -0.245 0.000 1.233 252 P CA 0.040 62.943 63.100 -0.329 0.000 0.789 252 P CB 0.710 31.858 31.700 -0.920 0.000 0.951 253 R N 0.605 120.977 120.500 -0.213 0.000 2.668 253 R HA 0.652 4.990 4.340 -0.003 0.000 0.279 253 R C -0.155 176.164 176.300 0.030 0.000 0.976 253 R CA -1.061 54.982 56.100 -0.096 0.000 0.978 253 R CB 1.204 31.425 30.300 -0.130 0.000 1.133 253 R HN 0.508 nan 8.270 nan 0.000 0.484 254 A N 2.325 125.212 122.820 0.112 0.000 2.587 254 A HA 0.009 4.327 4.320 -0.003 0.000 0.235 254 A C -0.210 177.481 177.584 0.180 0.000 1.044 254 A CA 0.233 52.346 52.037 0.127 0.000 0.754 254 A CB -0.263 18.780 19.000 0.073 0.000 0.968 254 A HN 0.429 nan 8.150 nan 0.000 0.509 255 F N 3.257 123.321 119.950 0.189 0.000 2.586 255 F HA 0.226 4.751 4.527 -0.003 0.000 0.344 255 F C -0.984 174.869 175.800 0.089 0.000 1.188 255 F CA -1.318 56.752 58.000 0.117 0.000 1.359 255 F CB -0.250 38.768 39.000 0.030 0.000 1.129 255 F HN 0.441 nan 8.300 nan 0.000 0.609 256 P HA 0.122 nan 4.420 nan 0.000 0.273 256 P C -1.091 176.285 177.300 0.127 0.000 1.250 256 P CA -0.406 62.813 63.100 0.198 0.000 0.793 256 P CB 0.797 32.584 31.700 0.145 0.000 1.011 257 K N 0.174 120.611 120.400 0.063 0.000 2.118 257 K HA 0.565 4.883 4.320 -0.003 0.000 0.254 257 K C -0.663 175.812 176.600 -0.208 0.000 0.961 257 K CA -0.826 55.399 56.287 -0.103 0.000 0.876 257 K CB 0.911 33.330 32.500 -0.135 0.000 1.077 257 K HN 0.265 nan 8.250 nan 0.000 0.440 258 L N 3.121 124.084 121.223 -0.435 0.000 2.381 258 L HA 0.488 4.827 4.340 -0.003 0.000 0.274 258 L C -1.728 174.796 176.870 -0.577 0.000 0.988 258 L CA -0.271 54.300 54.840 -0.448 0.000 0.824 258 L CB 0.841 42.513 42.059 -0.646 0.000 1.263 258 L HN 0.440 nan 8.230 nan 0.000 0.410 259 F N 4.221 124.113 119.950 -0.097 0.000 2.469 259 F HA 0.590 5.115 4.527 -0.003 0.000 0.332 259 F C -0.038 175.699 175.800 -0.106 0.000 1.103 259 F CA -0.883 57.071 58.000 -0.077 0.000 0.979 259 F CB 1.891 40.852 39.000 -0.065 0.000 1.137 259 F HN 0.045 nan 8.300 nan 0.000 0.463 260 V N 2.357 122.273 119.914 0.004 0.000 2.333 260 V HA 0.378 4.496 4.120 -0.003 0.000 0.274 260 V C -0.463 175.484 176.094 -0.245 0.000 1.028 260 V CA -0.479 61.668 62.300 -0.255 0.000 0.851 260 V CB 0.877 32.438 31.823 -0.436 0.000 1.000 260 V HN 0.803 nan 8.190 nan 0.000 0.456 261 S N 6.449 122.000 115.700 -0.248 0.000 2.259 261 S HA 0.390 4.858 4.470 -0.003 0.000 0.181 261 S C -2.658 171.831 174.600 -0.185 0.000 1.589 261 S CA -0.939 57.168 58.200 -0.154 0.000 1.234 261 S CB 1.045 64.192 63.200 -0.089 0.000 1.119 261 S HN 0.534 nan 8.310 nan 0.000 0.458 262 P HA 0.152 nan 4.420 nan 0.000 0.268 262 P C 0.663 177.889 177.300 -0.123 0.000 1.205 262 P CA -0.323 62.668 63.100 -0.181 0.000 0.771 262 P CB 0.661 32.267 31.700 -0.156 0.000 0.858 263 K N 1.132 121.459 120.400 -0.122 0.000 2.365 263 K HA 0.184 4.502 4.320 -0.003 0.000 0.197 263 K C 1.188 177.740 176.600 -0.081 0.000 1.042 263 K CA 0.561 56.797 56.287 -0.085 0.000 0.987 263 K CB -0.026 32.434 32.500 -0.067 0.000 0.779 263 K HN 0.661 nan 8.250 nan 0.000 0.484 264 G N 1.535 110.271 108.800 -0.105 0.000 2.749 264 G HA2 0.380 4.338 3.960 -0.003 0.000 0.300 264 G HA3 0.380 4.338 3.960 -0.003 0.000 0.300 264 G C -2.998 171.825 174.900 -0.128 0.000 1.352 264 G CA -0.896 44.142 45.100 -0.103 0.000 0.789 264 G HN -0.210 nan 8.290 nan 0.000 0.509 265 P HA 0.364 nan 4.420 nan 0.000 0.271 265 P C -1.082 176.104 177.300 -0.190 0.000 1.216 265 P CA -0.208 62.819 63.100 -0.121 0.000 0.776 265 P CB 0.958 32.601 31.700 -0.095 0.000 0.881 266 R N 1.901 122.293 120.500 -0.181 0.000 2.468 266 R HA 0.295 4.633 4.340 -0.003 0.000 0.302 266 R C 0.841 177.116 176.300 -0.041 0.000 1.041 266 R CA -0.328 55.611 56.100 -0.267 0.000 0.899 266 R CB 0.890 30.676 30.300 -0.856 0.000 1.167 266 R HN 0.558 nan 8.270 nan 0.000 0.483 267 T N -2.484 112.155 114.554 0.141 0.000 3.001 267 T HA 0.246 4.594 4.350 -0.003 0.000 0.251 267 T C 0.307 175.076 174.700 0.114 0.000 1.040 267 T CA 0.083 62.261 62.100 0.131 0.000 0.985 267 T CB 0.792 69.732 68.868 0.119 0.000 1.011 267 T HN 0.277 nan 8.240 nan 0.000 0.509 268 E N 1.233 121.472 120.200 0.064 0.000 2.367 268 E HA 0.325 4.673 4.350 -0.003 0.000 0.273 268 E C -2.368 174.234 176.600 0.003 0.000 0.903 268 E CA -2.245 54.087 56.400 -0.113 0.000 0.764 268 E CB 2.301 31.742 29.700 -0.432 0.000 1.252 268 E HN -0.120 nan 8.360 nan 0.000 0.446 269 P HA -0.156 nan 4.420 nan 0.000 0.219 269 P C 0.979 178.467 177.300 0.313 0.000 1.150 269 P CA 1.223 64.517 63.100 0.323 0.000 0.814 269 P CB 0.325 32.133 31.700 0.180 0.000 0.787 270 E N 0.249 120.515 120.200 0.110 0.000 2.401 270 E HA -0.216 4.132 4.350 -0.003 0.000 0.199 270 E C 1.364 178.056 176.600 0.153 0.000 1.023 270 E CA 1.131 57.599 56.400 0.114 0.000 0.859 270 E CB -1.456 28.272 29.700 0.046 0.000 0.780 270 E HN 0.495 nan 8.360 nan 0.000 0.523 271 H N -0.768 118.367 119.070 0.108 0.000 2.529 271 H HA 0.121 4.675 4.556 -0.003 0.000 0.277 271 H C 0.135 175.429 175.328 -0.058 0.000 0.999 271 H CA -0.370 55.663 56.048 -0.026 0.000 1.256 271 H CB 0.001 29.667 29.762 -0.159 0.000 1.402 271 H HN 0.030 nan 8.280 nan 0.000 0.566 272 F N 1.755 121.808 119.950 0.172 0.000 2.506 272 F HA 0.038 4.563 4.527 -0.004 0.000 0.351 272 F C 0.601 176.486 175.800 0.141 0.000 1.136 272 F CA 0.002 58.074 58.000 0.119 0.000 1.298 272 F CB 0.638 39.738 39.000 0.166 0.000 1.145 272 F HN 0.090 nan 8.300 nan 0.000 0.593 273 Q N 1.792 121.747 119.800 0.260 0.000 2.387 273 Q HA 0.113 4.451 4.340 -0.003 0.000 0.273 273 Q C 0.503 176.686 176.000 0.306 0.000 1.089 273 Q CA -0.834 55.104 55.803 0.226 0.000 0.824 273 Q CB 1.087 29.891 28.738 0.111 0.000 1.367 273 Q HN 0.767 nan 8.270 nan 0.000 0.443 274 Y N 2.426 122.835 120.300 0.183 0.000 2.139 274 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 274 Y C 1.203 177.234 175.900 0.218 0.000 1.179 274 Y CA 2.677 60.892 58.100 0.191 0.000 1.161 274 Y CB 0.403 38.904 38.460 0.067 0.000 0.970 274 Y HN 0.695 nan 8.280 nan 0.000 0.511 275 E N -0.287 120.003 120.200 0.149 0.000 2.347 275 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 275 E C 1.427 177.969 176.600 -0.098 0.000 1.008 275 E CA 1.085 57.502 56.400 0.029 0.000 0.852 275 E CB -0.239 29.506 29.700 0.076 0.000 0.783 275 E HN 0.496 nan 8.360 nan 0.000 0.505 276 D N -0.210 120.069 120.400 -0.202 0.000 2.350 276 D HA -0.070 4.568 4.640 -0.003 0.000 0.216 276 D C -0.454 175.473 176.300 -0.622 0.000 0.968 276 D CA 0.714 54.443 54.000 -0.452 0.000 0.894 276 D CB -0.006 40.413 40.800 -0.634 0.000 0.909 276 D HN 0.154 nan 8.370 nan 0.000 0.520 277 F N 0.704 120.558 119.950 -0.161 0.000 2.449 277 F HA 0.280 4.805 4.527 -0.003 0.000 0.342 277 F C 0.578 176.280 175.800 -0.163 0.000 1.127 277 F CA -1.038 56.849 58.000 -0.190 0.000 0.975 277 F CB 1.495 40.339 39.000 -0.259 0.000 1.146 277 F HN -0.354 nan 8.300 nan 0.000 0.444 278 E N 3.857 124.089 120.200 0.055 0.000 2.134 278 E HA 0.417 4.765 4.350 -0.003 0.000 0.278 278 E C -1.566 175.051 176.600 0.028 0.000 0.959 278 E CA -0.988 55.431 56.400 0.032 0.000 0.783 278 E CB 1.446 31.173 29.700 0.046 0.000 1.095 278 E HN 0.601 nan 8.360 nan 0.000 0.399 279 L N 5.752 126.910 121.223 -0.107 0.000 2.264 279 L HA 0.363 4.702 4.340 -0.003 0.000 0.289 279 L C -1.395 175.454 176.870 -0.036 0.000 1.044 279 L CA -0.446 54.272 54.840 -0.204 0.000 0.807 279 L CB 1.406 43.103 42.059 -0.603 0.000 1.192 279 L HN 0.327 nan 8.230 nan 0.000 0.425 280 V N 4.802 124.756 119.914 0.066 0.000 2.540 280 V HA 0.633 4.752 4.120 -0.003 0.000 0.302 280 V C 0.774 176.944 176.094 0.127 0.000 1.035 280 V CA 0.016 62.394 62.300 0.131 0.000 0.873 280 V CB 1.307 33.292 31.823 0.270 0.000 0.992 280 V HN 0.926 nan 8.190 nan 0.000 0.428 281 G N 3.507 112.375 108.800 0.113 0.000 2.198 281 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 281 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 281 G C -0.280 174.721 174.900 0.168 0.000 1.042 281 G CA 0.254 45.423 45.100 0.116 0.000 0.791 281 G HN 0.942 nan 8.290 nan 0.000 0.502 282 Y N 1.229 121.531 120.300 0.004 0.000 2.404 282 Y HA 0.540 5.088 4.550 -0.004 0.000 0.344 282 Y C -0.122 175.774 175.900 -0.007 0.000 0.995 282 Y CA -1.482 56.618 58.100 0.000 0.000 1.201 282 Y CB 1.369 39.807 38.460 -0.037 0.000 1.151 282 Y HN 0.128 nan 8.280 nan 0.000 0.517 283 D N 9.003 129.266 120.400 -0.229 0.000 2.552 283 D HA 0.276 4.914 4.640 -0.003 0.000 0.285 283 D C -3.044 173.013 176.300 -0.405 0.000 1.206 283 D CA -1.926 51.891 54.000 -0.305 0.000 0.826 283 D CB 0.931 41.642 40.800 -0.149 0.000 1.179 283 D HN 0.262 nan 8.370 nan 0.000 0.508 284 P HA 0.131 nan 4.420 nan 0.000 0.274 284 P C 0.439 177.594 177.300 -0.242 0.000 1.231 284 P CA -0.258 62.609 63.100 -0.389 0.000 0.790 284 P CB 1.045 32.486 31.700 -0.431 0.000 0.951 285 H N 0.000 119.007 119.070 -0.106 0.000 2.539 285 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 285 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 285 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496