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 2hiy_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXTRYALLVR GINVGGKNKV VXAELRQELT NLGLEKVESY INSGNIFFTS DATA SEQUENCE IDSKAQLVEK LETFFAVHYP FIQSFSLLSL EDFEAELENL PAWWSRDLAR DATA SEQUENCE KDFLFYTEGL DVDQVIATVE SLELKDEVLY FGKLGIFWGK FSEESYSKTA DATA SEQUENCE YHKYLLKVPF YRHITIRNAK TFDKIGQXLK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.609 177.584 0.042 0.000 1.274 0 A CA 0.000 52.055 52.037 0.031 0.000 0.836 0 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 R N 1.428 121.730 120.500 -0.331 0.000 2.349 3 R HA 0.677 5.017 4.340 0.001 0.000 0.299 3 R C -1.383 174.555 176.300 -0.603 0.000 1.027 3 R CA -0.333 55.577 56.100 -0.318 0.000 0.958 3 R CB 0.592 30.784 30.300 -0.180 0.000 1.047 3 R HN 0.645 nan 8.270 nan 0.000 0.468 4 Y N 1.112 121.141 120.300 -0.451 0.000 2.536 4 Y HA 0.612 5.162 4.550 0.000 0.000 0.347 4 Y C -0.152 175.490 175.900 -0.431 0.000 1.000 4 Y CA -0.989 56.804 58.100 -0.512 0.000 1.051 4 Y CB 2.388 40.309 38.460 -0.898 0.000 1.259 4 Y HN 0.654 nan 8.280 nan 0.000 0.468 5 A N 2.429 125.174 122.820 -0.124 0.000 2.318 5 A HA 0.711 5.032 4.320 0.001 0.000 0.324 5 A C -1.859 175.600 177.584 -0.210 0.000 1.170 5 A CA -0.584 51.278 52.037 -0.292 0.000 0.810 5 A CB 0.868 19.734 19.000 -0.223 0.000 1.198 5 A HN 0.619 nan 8.150 nan 0.000 0.484 6 L N 3.883 124.945 121.223 -0.268 0.000 2.316 6 L HA 0.682 5.022 4.340 0.001 0.000 0.280 6 L C -1.310 175.476 176.870 -0.141 0.000 1.006 6 L CA -0.176 54.628 54.840 -0.060 0.000 0.836 6 L CB 0.761 42.867 42.059 0.079 0.000 1.221 6 L HN 0.591 nan 8.230 nan 0.000 0.418 7 L N 6.293 127.475 121.223 -0.068 0.000 2.346 7 L HA 0.846 5.186 4.340 0.001 0.000 0.276 7 L C -0.340 176.542 176.870 0.019 0.000 1.006 7 L CA -1.073 53.710 54.840 -0.094 0.000 0.817 7 L CB 1.880 43.811 42.059 -0.213 0.000 1.272 7 L HN 0.503 nan 8.230 nan 0.000 0.421 8 V N 0.557 120.468 119.914 -0.005 0.000 3.074 8 V HA 0.868 4.989 4.120 0.001 0.000 0.314 8 V C -0.692 175.412 176.094 0.016 0.000 1.117 8 V CA -0.892 61.407 62.300 -0.001 0.000 1.014 8 V CB 2.071 33.824 31.823 -0.117 0.000 1.057 8 V HN 0.920 nan 8.190 nan 0.000 0.438 9 R N 0.410 120.922 120.500 0.020 0.000 2.892 9 R HA 0.916 5.256 4.340 0.001 0.000 0.265 9 R C 0.667 176.983 176.300 0.028 0.000 1.025 9 R CA -0.144 55.970 56.100 0.024 0.000 0.982 9 R CB 0.912 31.216 30.300 0.007 0.000 1.185 9 R HN 2.307 nan 8.270 nan 0.000 0.484 10 G N 0.315 109.130 108.800 0.026 0.000 2.153 10 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 10 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 10 G C 0.040 174.952 174.900 0.020 0.000 0.994 10 G CA 0.659 45.776 45.100 0.028 0.000 0.698 10 G HN 0.874 nan 8.290 nan 0.000 0.521 11 I N -4.336 116.250 120.570 0.027 0.000 2.664 11 I HA 0.695 4.865 4.170 0.001 0.000 0.308 11 I C 0.600 176.704 176.117 -0.022 0.000 0.984 11 I CA -0.601 60.706 61.300 0.013 0.000 1.213 11 I CB 1.111 39.157 38.000 0.077 0.000 1.379 11 I HN -0.054 nan 8.210 nan 0.000 0.501 12 N N 1.652 120.320 118.700 -0.053 0.000 2.735 12 N HA -0.136 4.604 4.740 0.001 0.000 0.248 12 N C -0.722 174.766 175.510 -0.036 0.000 1.083 12 N CA 1.216 54.242 53.050 -0.040 0.000 0.703 12 N CB -1.315 37.163 38.487 -0.013 0.000 1.005 12 N HN 0.760 nan 8.380 nan 0.000 0.550 13 V N -6.446 113.436 119.914 -0.053 0.000 3.114 13 V HA 0.910 5.030 4.120 0.001 0.000 0.308 13 V C 1.222 177.285 176.094 -0.051 0.000 1.168 13 V CA -0.147 62.132 62.300 -0.036 0.000 1.015 13 V CB 1.756 33.570 31.823 -0.015 0.000 1.050 13 V HN 0.469 nan 8.190 nan 0.000 0.433 14 G N 0.372 109.151 108.800 -0.036 0.000 2.168 14 G HA2 0.121 4.082 3.960 0.001 0.000 0.257 14 G HA3 0.121 4.082 3.960 0.001 0.000 0.257 14 G C 1.600 176.471 174.900 -0.048 0.000 0.997 14 G CA 1.014 46.092 45.100 -0.038 0.000 0.708 14 G HN 2.967 nan 8.290 nan 0.000 0.520 15 G N -1.106 107.664 108.800 -0.049 0.000 2.153 15 G HA2 -0.092 3.868 3.960 0.001 0.000 0.252 15 G HA3 -0.092 3.868 3.960 0.001 0.000 0.252 15 G C 0.316 175.171 174.900 -0.074 0.000 0.994 15 G CA 1.803 46.873 45.100 -0.050 0.000 0.698 15 G HN 1.968 nan 8.290 nan 0.000 0.521 16 K N -2.412 117.919 120.400 -0.116 0.000 2.430 16 K HA 0.674 4.995 4.320 0.001 0.000 0.268 16 K C 0.264 176.666 176.600 -0.331 0.000 1.043 16 K CA -0.524 55.648 56.287 -0.191 0.000 0.899 16 K CB 0.533 32.927 32.500 -0.177 0.000 1.472 16 K HN 0.076 nan 8.250 nan 0.000 0.451 17 N N 0.425 118.729 118.700 -0.660 0.000 2.738 17 N HA -0.180 4.560 4.740 0.001 0.000 0.249 17 N C -1.358 173.778 175.510 -0.623 0.000 1.047 17 N CA 0.981 53.194 53.050 -1.395 0.000 0.707 17 N CB -1.033 36.889 38.487 -0.942 0.000 0.937 17 N HN 0.639 nan 8.380 nan 0.000 0.545 18 K N 0.484 120.723 120.400 -0.268 0.000 2.339 18 K HA 0.403 4.723 4.320 0.001 0.000 0.286 18 K C -0.590 176.157 176.600 0.245 0.000 1.050 18 K CA -0.233 56.063 56.287 0.015 0.000 0.956 18 K CB 0.713 33.235 32.500 0.037 0.000 0.990 18 K HN -0.006 nan 8.250 nan 0.000 0.475 19 V N 5.469 125.483 119.914 0.166 0.000 2.482 19 V HA 0.229 4.349 4.120 0.001 0.000 0.295 19 V C -0.080 176.070 176.094 0.093 0.000 1.026 19 V CA -0.967 61.418 62.300 0.142 0.000 0.856 19 V CB 1.524 33.325 31.823 -0.036 0.000 1.001 19 V HN 0.593 nan 8.190 nan 0.000 0.424 23 E N -0.021 120.225 120.200 0.077 0.000 2.047 23 E HA -0.140 4.211 4.350 0.001 0.000 0.191 23 E C 1.889 178.561 176.600 0.121 0.000 0.987 23 E CA 1.503 57.965 56.400 0.103 0.000 0.799 23 E CB -0.102 29.690 29.700 0.153 0.000 0.752 23 E HN 0.487 nan 8.360 nan 0.000 0.449 24 L N 1.547 122.847 121.223 0.128 0.000 2.046 24 L HA -0.161 4.180 4.340 0.001 0.000 0.208 24 L C 2.146 179.029 176.870 0.021 0.000 1.077 24 L CA 1.670 56.579 54.840 0.115 0.000 0.747 24 L CB -0.194 41.893 42.059 0.047 0.000 0.896 24 L HN -0.061 nan 8.230 nan 0.000 0.432 25 R N -0.933 119.578 120.500 0.018 0.000 2.081 25 R HA -0.219 4.121 4.340 0.001 0.000 0.235 25 R C 2.292 178.571 176.300 -0.035 0.000 1.131 25 R CA 1.591 57.688 56.100 -0.006 0.000 0.960 25 R CB -0.454 29.861 30.300 0.025 0.000 0.856 25 R HN 0.427 nan 8.270 nan 0.000 0.436 26 Q N 1.288 121.079 119.800 -0.014 0.000 2.084 26 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 26 Q C 1.549 177.503 176.000 -0.076 0.000 0.978 26 Q CA 1.782 57.567 55.803 -0.031 0.000 0.844 26 Q CB 0.049 28.784 28.738 -0.004 0.000 0.898 26 Q HN 0.361 nan 8.270 nan 0.000 0.426 27 E N -0.258 119.898 120.200 -0.074 0.000 2.051 27 E HA -0.171 4.179 4.350 0.001 0.000 0.192 27 E C 2.021 178.401 176.600 -0.366 0.000 0.991 27 E CA 1.434 57.736 56.400 -0.164 0.000 0.799 27 E CB -0.212 29.472 29.700 -0.026 0.000 0.748 27 E HN 0.364 nan 8.360 nan 0.000 0.449 28 L N 0.690 121.677 121.223 -0.393 0.000 2.083 28 L HA -0.164 4.177 4.340 0.001 0.000 0.209 28 L C 2.527 179.195 176.870 -0.337 0.000 1.083 28 L CA 1.105 55.654 54.840 -0.486 0.000 0.752 28 L CB -0.653 41.142 42.059 -0.440 0.000 0.899 28 L HN 0.195 nan 8.230 nan 0.000 0.433 29 T N -0.426 114.004 114.554 -0.207 0.000 2.746 29 T HA -0.134 4.217 4.350 0.001 0.000 0.267 29 T C 1.676 176.289 174.700 -0.145 0.000 1.039 29 T CA 1.362 63.379 62.100 -0.139 0.000 1.142 29 T CB -0.237 68.585 68.868 -0.078 0.000 0.866 29 T HN 0.296 nan 8.240 nan 0.000 0.444 30 N N 1.181 119.788 118.700 -0.157 0.000 2.381 30 N HA 0.067 4.808 4.740 0.001 0.000 0.182 30 N C 1.501 176.912 175.510 -0.166 0.000 1.025 30 N CA 0.520 53.488 53.050 -0.137 0.000 0.888 30 N CB -0.316 38.102 38.487 -0.114 0.000 0.965 30 N HN 0.387 nan 8.380 nan 0.000 0.438 31 L N -0.729 120.344 121.223 -0.249 0.000 2.599 31 L HA 0.137 4.477 4.340 0.001 0.000 0.230 31 L C 1.166 177.906 176.870 -0.217 0.000 1.141 31 L CA 0.350 55.032 54.840 -0.263 0.000 0.877 31 L CB -0.188 41.620 42.059 -0.418 0.000 1.009 31 L HN 0.219 nan 8.230 nan 0.000 0.447 32 G N -0.008 108.681 108.800 -0.185 0.000 2.163 32 G HA2 -0.215 3.745 3.960 0.001 0.000 0.213 32 G HA3 -0.215 3.745 3.960 0.001 0.000 0.213 32 G C 0.156 174.976 174.900 -0.135 0.000 0.991 32 G CA -0.472 44.548 45.100 -0.132 0.000 0.653 32 G HN 0.165 nan 8.290 nan 0.000 0.518 33 L N 0.661 121.758 121.223 -0.210 0.000 2.395 33 L HA 0.583 4.923 4.340 0.001 0.000 0.269 33 L C 0.672 177.515 176.870 -0.045 0.000 1.133 33 L CA -0.414 54.314 54.840 -0.186 0.000 0.812 33 L CB 0.783 42.534 42.059 -0.513 0.000 1.125 33 L HN 0.201 nan 8.230 nan 0.000 0.452 34 E N 1.454 121.701 120.200 0.078 0.000 2.222 34 E HA 0.291 4.641 4.350 0.001 0.000 0.267 34 E C -0.727 175.944 176.600 0.119 0.000 0.963 34 E CA -0.976 55.471 56.400 0.078 0.000 0.837 34 E CB 1.342 31.084 29.700 0.070 0.000 1.183 34 E HN 0.335 nan 8.360 nan 0.000 0.403 35 K N -0.199 120.247 120.400 0.076 0.000 3.278 35 K HA -0.167 4.154 4.320 0.001 0.000 0.270 35 K C -0.750 175.919 176.600 0.115 0.000 0.955 35 K CA -0.045 56.287 56.287 0.076 0.000 0.723 35 K CB -1.687 30.851 32.500 0.064 0.000 1.382 35 K HN 0.195 nan 8.250 nan 0.000 0.461 36 V N 1.411 121.390 119.914 0.108 0.000 2.508 36 V HA 0.101 4.222 4.120 0.001 0.000 0.281 36 V C 0.783 176.955 176.094 0.129 0.000 1.041 36 V CA 0.345 62.728 62.300 0.138 0.000 1.016 36 V CB 0.993 32.857 31.823 0.068 0.000 0.984 36 V HN 0.273 nan 8.190 nan 0.000 0.478 37 E N 2.546 122.863 120.200 0.195 0.000 2.410 37 E HA 0.762 5.113 4.350 0.001 0.000 0.269 37 E C -0.931 175.846 176.600 0.294 0.000 0.937 37 E CA -0.704 55.817 56.400 0.203 0.000 0.793 37 E CB 2.532 32.336 29.700 0.173 0.000 1.314 37 E HN 0.766 nan 8.360 nan 0.000 0.447 38 S N 0.143 116.007 115.700 0.273 0.000 2.618 38 S HA 0.580 5.050 4.470 0.001 0.000 0.277 38 S C -1.642 173.178 174.600 0.367 0.000 1.138 38 S CA -0.803 57.578 58.200 0.303 0.000 0.844 38 S CB 1.484 64.772 63.200 0.147 0.000 1.127 38 S HN 0.572 nan 8.310 nan 0.000 0.474 39 Y N 3.232 123.677 120.300 0.241 0.000 2.406 39 Y HA 0.615 5.165 4.550 0.001 0.000 0.340 39 Y C 0.393 176.363 175.900 0.116 0.000 0.975 39 Y CA -0.781 57.425 58.100 0.177 0.000 1.056 39 Y CB 0.456 39.059 38.460 0.237 0.000 1.210 39 Y HN 1.224 nan 8.280 nan 0.000 0.448 40 I N 1.107 121.370 120.570 -0.512 0.000 6.622 40 I HA -0.452 3.719 4.170 0.001 0.000 0.100 40 I C -0.469 175.557 176.117 -0.152 0.000 1.323 40 I CA 1.514 62.566 61.300 -0.413 0.000 2.062 40 I CB -0.605 37.041 38.000 -0.590 0.000 2.540 40 I HN 0.693 nan 8.210 nan 0.000 0.254 41 N N -0.412 118.223 118.700 -0.108 0.000 2.160 41 N HA 0.188 4.929 4.740 0.001 0.000 0.226 41 N C 0.930 176.426 175.510 -0.024 0.000 1.256 41 N CA 0.489 53.511 53.050 -0.047 0.000 0.890 41 N CB 0.300 38.765 38.487 -0.037 0.000 1.116 41 N HN 0.691 nan 8.380 nan 0.000 0.517 42 S N -1.096 114.593 115.700 -0.019 0.000 2.593 42 S HA 0.312 4.783 4.470 0.001 0.000 0.217 42 S C 1.003 175.608 174.600 0.008 0.000 0.966 42 S CA 0.261 58.465 58.200 0.007 0.000 0.914 42 S CB 0.064 63.284 63.200 0.033 0.000 0.776 42 S HN 0.325 nan 8.310 nan 0.000 0.523 43 G N 1.809 110.607 108.800 -0.003 0.000 3.030 43 G HA2 -0.110 3.850 3.960 0.001 0.000 0.233 43 G HA3 -0.110 3.850 3.960 0.001 0.000 0.233 43 G C -0.935 173.939 174.900 -0.043 0.000 1.091 43 G CA -0.789 44.295 45.100 -0.026 0.000 1.113 43 G HN 0.400 nan 8.290 nan 0.000 0.556 44 N N 0.979 119.657 118.700 -0.037 0.000 2.573 44 N HA 0.483 5.224 4.740 0.001 0.000 0.262 44 N C -0.403 174.938 175.510 -0.282 0.000 1.029 44 N CA -0.432 52.533 53.050 -0.140 0.000 0.882 44 N CB 1.762 40.333 38.487 0.139 0.000 1.204 44 N HN 0.239 nan 8.380 nan 0.000 0.519 45 I N 2.369 122.626 120.570 -0.521 0.000 2.530 45 I HA 0.507 4.678 4.170 0.001 0.000 0.297 45 I C -0.712 174.982 176.117 -0.705 0.000 1.011 45 I CA -0.519 60.568 61.300 -0.355 0.000 1.107 45 I CB 1.359 39.313 38.000 -0.076 0.000 1.285 45 I HN 0.231 nan 8.210 nan 0.000 0.436 46 F N 6.518 126.520 119.950 0.087 0.000 2.540 46 F HA 0.633 5.161 4.527 0.001 0.000 0.317 46 F C -0.141 175.729 175.800 0.117 0.000 1.104 46 F CA -0.764 57.240 58.000 0.008 0.000 0.913 46 F CB 1.790 40.755 39.000 -0.058 0.000 1.170 46 F HN 0.317 nan 8.300 nan 0.000 0.450 47 F N -1.334 118.714 119.950 0.164 0.000 2.713 47 F HA 0.837 5.364 4.527 0.000 0.000 0.311 47 F C -1.339 174.554 175.800 0.154 0.000 1.141 47 F CA -1.075 56.990 58.000 0.107 0.000 0.939 47 F CB 1.417 40.431 39.000 0.024 0.000 1.325 47 F HN 0.268 nan 8.300 nan 0.000 0.453 48 T N 1.359 116.124 114.554 0.353 0.000 2.863 48 T HA 0.700 5.050 4.350 0.001 0.000 0.285 48 T C -1.215 173.708 174.700 0.372 0.000 1.009 48 T CA -0.683 61.566 62.100 0.248 0.000 0.989 48 T CB 1.524 70.462 68.868 0.118 0.000 1.004 48 T HN 0.864 nan 8.240 nan 0.000 0.455 49 S N 0.673 116.586 115.700 0.356 0.000 2.547 49 S HA 0.415 4.885 4.470 0.001 0.000 0.270 49 S C 0.386 175.124 174.600 0.229 0.000 1.150 49 S CA -0.757 57.616 58.200 0.288 0.000 0.850 49 S CB 0.754 64.159 63.200 0.342 0.000 1.118 49 S HN 0.706 nan 8.310 nan 0.000 0.461 50 I N -0.056 120.599 120.570 0.141 0.000 3.603 50 I HA 0.436 4.607 4.170 0.001 0.000 0.297 50 I C 0.042 176.223 176.117 0.106 0.000 1.269 50 I CA -0.029 61.337 61.300 0.111 0.000 1.361 50 I CB -0.220 37.821 38.000 0.068 0.000 1.063 50 I HN 0.281 nan 8.210 nan 0.000 0.448 51 D N 2.667 123.126 120.400 0.099 0.000 2.382 51 D HA 0.120 4.761 4.640 0.001 0.000 0.240 51 D C 0.622 176.972 176.300 0.084 0.000 1.146 51 D CA 0.376 54.414 54.000 0.062 0.000 0.897 51 D CB 0.966 41.778 40.800 0.020 0.000 1.197 51 D HN 0.407 nan 8.370 nan 0.000 0.432 52 S N 0.778 116.516 115.700 0.063 0.000 2.584 52 S HA 0.017 4.487 4.470 0.001 0.000 0.270 52 S C 1.154 175.792 174.600 0.064 0.000 1.346 52 S CA -0.500 57.747 58.200 0.078 0.000 1.018 52 S CB 1.331 64.567 63.200 0.059 0.000 0.899 52 S HN 0.393 nan 8.310 nan 0.000 0.542 53 K N 2.125 122.584 120.400 0.100 0.000 2.032 53 K HA -0.101 4.220 4.320 0.001 0.000 0.209 53 K C 2.200 178.833 176.600 0.055 0.000 1.048 53 K CA 2.002 58.336 56.287 0.077 0.000 0.927 53 K CB -1.223 31.369 32.500 0.153 0.000 0.712 53 K HN 0.798 nan 8.250 nan 0.000 0.441 54 A N 0.521 123.378 122.820 0.061 0.000 1.908 54 A HA -0.247 4.074 4.320 0.001 0.000 0.218 54 A C 2.150 179.759 177.584 0.041 0.000 1.181 54 A CA 1.929 53.998 52.037 0.053 0.000 0.627 54 A CB -0.649 18.378 19.000 0.045 0.000 0.818 54 A HN 0.567 nan 8.150 nan 0.000 0.445 55 Q N -0.615 119.200 119.800 0.026 0.000 2.084 55 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 55 Q C 2.088 178.081 176.000 -0.013 0.000 0.978 55 Q CA 1.506 57.314 55.803 0.007 0.000 0.844 55 Q CB -0.297 28.443 28.738 0.003 0.000 0.898 55 Q HN 0.698 nan 8.270 nan 0.000 0.426 56 L N -0.435 120.771 121.223 -0.027 0.000 2.056 56 L HA -0.156 4.184 4.340 0.001 0.000 0.207 56 L C 2.310 179.180 176.870 -0.000 0.000 1.078 56 L CA 0.589 55.387 54.840 -0.072 0.000 0.749 56 L CB -0.381 41.597 42.059 -0.134 0.000 0.901 56 L HN 0.093 nan 8.230 nan 0.000 0.433 57 V N 0.039 120.012 119.914 0.098 0.000 2.332 57 V HA -0.325 3.795 4.120 0.001 0.000 0.248 57 V C 2.485 178.710 176.094 0.218 0.000 1.055 57 V CA 2.149 64.603 62.300 0.257 0.000 1.038 57 V CB -0.461 31.485 31.823 0.207 0.000 0.651 57 V HN 0.516 nan 8.190 nan 0.000 0.450 58 E N 0.254 120.518 120.200 0.107 0.000 2.072 58 E HA -0.270 4.080 4.350 0.001 0.000 0.191 58 E C 2.349 178.977 176.600 0.048 0.000 0.985 58 E CA 1.452 57.901 56.400 0.082 0.000 0.801 58 E CB -0.121 29.607 29.700 0.046 0.000 0.750 58 E HN 0.566 nan 8.360 nan 0.000 0.452 59 K N 0.488 120.881 120.400 -0.011 0.000 2.032 59 K HA -0.181 4.140 4.320 0.001 0.000 0.209 59 K C 2.224 178.756 176.600 -0.114 0.000 1.048 59 K CA 1.450 57.691 56.287 -0.076 0.000 0.927 59 K CB -0.135 32.275 32.500 -0.151 0.000 0.712 59 K HN 0.188 nan 8.250 nan 0.000 0.441 60 L N 0.656 121.776 121.223 -0.171 0.000 2.072 60 L HA -0.129 4.212 4.340 0.001 0.000 0.205 60 L C 2.390 179.170 176.870 -0.151 0.000 1.079 60 L CA 1.243 55.846 54.840 -0.395 0.000 0.752 60 L CB -0.332 41.344 42.059 -0.637 0.000 0.906 60 L HN 0.271 nan 8.230 nan 0.000 0.436 61 E N -0.406 119.923 120.200 0.215 0.000 2.077 61 E HA -0.196 4.155 4.350 0.001 0.000 0.193 61 E C 2.110 178.823 176.600 0.188 0.000 0.989 61 E CA 1.840 58.456 56.400 0.360 0.000 0.800 61 E CB -0.091 29.797 29.700 0.313 0.000 0.746 61 E HN 0.418 nan 8.360 nan 0.000 0.452 62 T N 0.847 115.464 114.554 0.105 0.000 2.746 62 T HA -0.162 4.189 4.350 0.001 0.000 0.267 62 T C 1.485 176.224 174.700 0.065 0.000 1.039 62 T CA 1.099 63.240 62.100 0.068 0.000 1.142 62 T CB -0.368 68.530 68.868 0.050 0.000 0.866 62 T HN 0.171 nan 8.240 nan 0.000 0.444 63 F N 1.470 121.355 119.950 -0.108 0.000 2.075 63 F HA -0.071 4.456 4.527 0.001 0.000 0.297 63 F C 1.695 177.493 175.800 -0.005 0.000 1.113 63 F CA 1.147 59.084 58.000 -0.106 0.000 1.218 63 F CB -0.563 38.239 39.000 -0.328 0.000 0.984 63 F HN 0.072 nan 8.300 nan 0.000 0.472 64 F N 0.833 120.741 119.950 -0.069 0.000 2.171 64 F HA -0.052 4.475 4.527 0.001 0.000 0.300 64 F C 2.654 178.332 175.800 -0.202 0.000 1.090 64 F CA 0.977 58.873 58.000 -0.174 0.000 1.293 64 F CB -1.722 37.278 39.000 0.000 0.000 1.013 64 F HN 0.094 nan 8.300 nan 0.000 0.486 65 A N -0.283 122.576 122.820 0.065 0.000 1.972 65 A HA -0.103 4.217 4.320 0.001 0.000 0.219 65 A C 2.373 179.877 177.584 -0.133 0.000 1.169 65 A CA 1.977 54.008 52.037 -0.010 0.000 0.635 65 A CB -1.074 17.939 19.000 0.021 0.000 0.810 65 A HN 0.205 nan 8.150 nan 0.000 0.446 66 V N -1.348 118.423 119.914 -0.239 0.000 2.379 66 V HA -0.082 4.038 4.120 0.001 0.000 0.243 66 V C 2.167 177.864 176.094 -0.661 0.000 1.035 66 V CA 1.651 63.683 62.300 -0.447 0.000 1.035 66 V CB -0.734 30.767 31.823 -0.536 0.000 0.673 66 V HN 0.665 nan 8.190 nan 0.000 0.457 67 H N -2.432 116.339 119.070 -0.498 0.000 2.639 67 H HA 0.232 4.788 4.556 0.001 0.000 0.267 67 H C -0.169 174.596 175.328 -0.938 0.000 0.958 67 H CA 0.507 56.116 56.048 -0.731 0.000 1.221 67 H CB 0.832 29.982 29.762 -1.020 0.000 1.446 67 H HN 0.441 nan 8.280 nan 0.000 0.512 68 Y N 0.865 120.951 120.300 -0.357 0.000 2.497 68 Y HA 0.232 4.782 4.550 0.001 0.000 0.333 68 Y C -1.951 173.501 175.900 -0.747 0.000 1.046 68 Y CA -2.064 55.638 58.100 -0.664 0.000 1.160 68 Y CB 1.212 39.324 38.460 -0.580 0.000 1.123 68 Y HN 0.021 nan 8.280 nan 0.000 0.638 69 P HA -0.156 nan 4.420 nan 0.000 0.228 69 P C 1.127 178.369 177.300 -0.096 0.000 1.151 69 P CA 1.135 64.139 63.100 -0.160 0.000 0.770 69 P CB -0.220 31.443 31.700 -0.062 0.000 0.786 70 F N -1.512 118.473 119.950 0.057 0.000 2.748 70 F HA 0.210 4.738 4.527 0.001 0.000 0.299 70 F C 1.019 176.819 175.800 0.000 0.000 1.154 70 F CA -0.462 57.557 58.000 0.033 0.000 1.446 70 F CB -1.336 37.684 39.000 0.033 0.000 1.112 70 F HN -0.280 nan 8.300 nan 0.000 0.584 71 I N 2.182 122.590 120.570 -0.270 0.000 2.269 71 I HA 0.120 4.290 4.170 0.001 0.000 0.293 71 I C 0.398 176.458 176.117 -0.094 0.000 1.106 71 I CA 0.271 61.418 61.300 -0.255 0.000 1.248 71 I CB 0.724 38.270 38.000 -0.757 0.000 1.444 71 I HN 0.275 nan 8.210 nan 0.000 0.497 72 Q N 2.941 122.756 119.800 0.025 0.000 2.217 72 Q HA 0.265 4.606 4.340 0.001 0.000 0.217 72 Q C -0.337 175.735 176.000 0.120 0.000 0.844 72 Q CA 0.020 55.880 55.803 0.094 0.000 0.957 72 Q CB 1.017 29.820 28.738 0.108 0.000 1.127 72 Q HN 0.587 nan 8.270 nan 0.000 0.503 73 S N 0.186 115.950 115.700 0.106 0.000 2.533 73 S HA 0.660 5.130 4.470 0.001 0.000 0.271 73 S C -1.357 173.324 174.600 0.136 0.000 1.143 73 S CA -0.817 57.431 58.200 0.079 0.000 0.891 73 S CB 1.157 64.441 63.200 0.140 0.000 1.105 73 S HN 0.300 nan 8.310 nan 0.000 0.468 74 F N -0.996 119.002 119.950 0.080 0.000 2.631 74 F HA 0.845 5.372 4.527 0.001 0.000 0.308 74 F C -0.563 175.303 175.800 0.110 0.000 1.097 74 F CA -0.918 57.123 58.000 0.068 0.000 0.952 74 F CB 0.948 40.003 39.000 0.092 0.000 1.307 74 F HN 0.346 nan 8.300 nan 0.000 0.450 75 S N 2.259 118.150 115.700 0.317 0.000 2.508 75 S HA 0.730 5.200 4.470 0.001 0.000 0.284 75 S C -1.267 173.527 174.600 0.322 0.000 1.192 75 S CA -0.506 57.843 58.200 0.247 0.000 1.070 75 S CB 1.470 64.752 63.200 0.138 0.000 1.004 75 S HN 0.707 nan 8.310 nan 0.000 0.493 76 L N 4.565 125.978 121.223 0.315 0.000 2.441 76 L HA 0.709 5.050 4.340 0.001 0.000 0.270 76 L C -1.622 175.411 176.870 0.271 0.000 0.973 76 L CA -0.498 54.526 54.840 0.306 0.000 0.842 76 L CB 1.176 43.480 42.059 0.408 0.000 1.239 76 L HN 0.676 nan 8.230 nan 0.000 0.406 77 L N 2.453 123.820 121.223 0.241 0.000 2.434 77 L HA 0.967 5.307 4.340 0.001 0.000 0.260 77 L C -0.225 176.736 176.870 0.153 0.000 0.983 77 L CA -0.511 54.468 54.840 0.232 0.000 0.820 77 L CB 1.994 44.193 42.059 0.232 0.000 1.361 77 L HN 0.534 nan 8.230 nan 0.000 0.410 78 S N 1.308 117.037 115.700 0.048 0.000 2.693 78 S HA 0.461 4.931 4.470 0.001 0.000 0.276 78 S C 0.895 175.421 174.600 -0.122 0.000 1.192 78 S CA -0.405 57.640 58.200 -0.258 0.000 0.994 78 S CB 1.430 64.436 63.200 -0.324 0.000 1.012 78 S HN 0.929 nan 8.310 nan 0.000 0.550 79 L N 0.905 122.006 121.223 -0.203 0.000 2.013 79 L HA -0.076 4.264 4.340 0.001 0.000 0.212 79 L C 2.506 179.372 176.870 -0.006 0.000 1.073 79 L CA 2.256 57.042 54.840 -0.090 0.000 0.753 79 L CB -1.171 40.810 42.059 -0.129 0.000 0.890 79 L HN 1.006 nan 8.230 nan 0.000 0.432 80 E N -0.757 119.415 120.200 -0.046 0.000 2.070 80 E HA -0.272 4.079 4.350 0.001 0.000 0.197 80 E C 1.788 178.408 176.600 0.033 0.000 1.004 80 E CA 1.594 57.989 56.400 -0.008 0.000 0.805 80 E CB -0.064 29.622 29.700 -0.023 0.000 0.744 80 E HN 0.597 nan 8.360 nan 0.000 0.451 81 D N -0.265 120.166 120.400 0.052 0.000 2.104 81 D HA -0.175 4.466 4.640 0.001 0.000 0.194 81 D C 1.661 178.021 176.300 0.100 0.000 0.994 81 D CA 0.854 54.908 54.000 0.091 0.000 0.830 81 D CB -0.407 40.475 40.800 0.136 0.000 0.959 81 D HN 0.181 nan 8.370 nan 0.000 0.452 82 F N 1.630 121.566 119.950 -0.023 0.000 2.146 82 F HA -0.093 4.435 4.527 0.001 0.000 0.298 82 F C 2.282 178.054 175.800 -0.047 0.000 1.096 82 F CA 1.244 59.211 58.000 -0.054 0.000 1.275 82 F CB 0.013 38.949 39.000 -0.106 0.000 1.008 82 F HN -0.094 nan 8.300 nan 0.000 0.480 83 E N -0.069 120.195 120.200 0.107 0.000 2.085 83 E HA -0.250 4.100 4.350 0.001 0.000 0.194 83 E C 2.330 178.914 176.600 -0.028 0.000 0.994 83 E CA 1.074 57.493 56.400 0.032 0.000 0.801 83 E CB -0.410 29.312 29.700 0.038 0.000 0.743 83 E HN 0.471 nan 8.360 nan 0.000 0.453 84 A N 1.193 124.003 122.820 -0.017 0.000 1.933 84 A HA -0.251 4.069 4.320 0.001 0.000 0.218 84 A C 2.047 179.607 177.584 -0.040 0.000 1.175 84 A CA 1.735 53.763 52.037 -0.015 0.000 0.628 84 A CB -0.386 18.622 19.000 0.014 0.000 0.814 84 A HN 0.149 nan 8.150 nan 0.000 0.444 85 E N 0.117 120.257 120.200 -0.100 0.000 2.110 85 E HA -0.089 4.261 4.350 0.001 0.000 0.193 85 E C 1.723 178.244 176.600 -0.132 0.000 0.988 85 E CA 0.965 57.294 56.400 -0.118 0.000 0.804 85 E CB -0.352 29.184 29.700 -0.275 0.000 0.745 85 E HN 0.606 nan 8.360 nan 0.000 0.458 86 L N 0.350 121.452 121.223 -0.202 0.000 2.456 86 L HA -0.076 4.264 4.340 0.001 0.000 0.224 86 L C 1.681 178.499 176.870 -0.087 0.000 1.148 86 L CA 0.904 55.666 54.840 -0.130 0.000 0.825 86 L CB -0.214 41.796 42.059 -0.082 0.000 0.937 86 L HN 0.154 nan 8.230 nan 0.000 0.450 87 E N -0.421 119.735 120.200 -0.074 0.000 2.502 87 E HA -0.078 4.272 4.350 0.001 0.000 0.194 87 E C 0.424 176.972 176.600 -0.087 0.000 1.062 87 E CA 0.110 56.473 56.400 -0.062 0.000 0.867 87 E CB 0.183 29.862 29.700 -0.035 0.000 0.888 87 E HN 0.221 nan 8.360 nan 0.000 0.510 88 N N 0.218 118.848 118.700 -0.118 0.000 2.598 88 N HA 0.125 4.866 4.740 0.001 0.000 0.295 88 N C -1.239 174.039 175.510 -0.386 0.000 1.729 88 N CA -0.092 52.854 53.050 -0.175 0.000 0.877 88 N CB 0.350 38.810 38.487 -0.045 0.000 1.405 88 N HN -0.071 nan 8.380 nan 0.000 0.491 89 L N 1.178 122.130 121.223 -0.451 0.000 2.416 89 L HA 0.404 4.744 4.340 0.001 0.000 0.272 89 L C -1.620 174.697 176.870 -0.920 0.000 1.161 89 L CA -1.476 52.877 54.840 -0.811 0.000 0.845 89 L CB 0.196 41.944 42.059 -0.518 0.000 1.119 89 L HN 0.090 nan 8.230 nan 0.000 0.464 90 P HA 0.010 nan 4.420 nan 0.000 0.269 90 P C 0.130 176.925 177.300 -0.842 0.000 1.209 90 P CA -0.119 62.211 63.100 -1.284 0.000 0.776 90 P CB 0.825 31.271 31.700 -2.090 0.000 0.876 91 A N 3.191 125.696 122.820 -0.525 0.000 2.015 91 A HA -0.122 4.198 4.320 0.001 0.000 0.219 91 A C 1.640 179.174 177.584 -0.082 0.000 1.163 91 A CA 0.967 52.875 52.037 -0.216 0.000 0.646 91 A CB -1.216 17.737 19.000 -0.079 0.000 0.806 91 A HN 0.830 nan 8.150 nan 0.000 0.448 92 W N -2.396 118.905 121.300 0.002 0.000 2.800 92 W HA -0.042 4.618 4.660 0.001 0.000 0.249 92 W C 1.729 178.304 176.519 0.092 0.000 1.294 92 W CA -0.077 57.307 57.345 0.065 0.000 1.402 92 W CB -0.918 28.609 29.460 0.111 0.000 1.126 92 W HN 0.578 nan 8.180 nan 0.000 0.652 93 W N 3.480 124.551 121.300 -0.381 0.000 2.392 93 W HA -0.207 4.454 4.660 0.001 0.000 0.279 93 W C 1.951 178.416 176.519 -0.091 0.000 1.225 93 W CA 2.345 59.507 57.345 -0.306 0.000 1.233 93 W CB -0.177 28.914 29.460 -0.614 0.000 1.122 93 W HN -0.013 nan 8.180 nan 0.000 0.561 94 S N 0.091 115.799 115.700 0.012 0.000 2.593 94 S HA 0.140 4.611 4.470 0.001 0.000 0.217 94 S C 0.717 175.308 174.600 -0.015 0.000 0.966 94 S CA -0.205 57.975 58.200 -0.034 0.000 0.914 94 S CB -0.103 63.099 63.200 0.003 0.000 0.776 94 S HN 0.091 nan 8.310 nan 0.000 0.523 95 R N 1.134 121.660 120.500 0.044 0.000 2.583 95 R HA 0.295 4.635 4.340 0.001 0.000 0.268 95 R C -0.654 175.670 176.300 0.040 0.000 1.101 95 R CA -0.428 55.715 56.100 0.072 0.000 1.180 95 R CB 0.144 30.540 30.300 0.159 0.000 1.128 95 R HN 0.099 nan 8.270 nan 0.000 0.568 96 D N 1.472 121.900 120.400 0.047 0.000 2.994 96 D HA 0.117 4.757 4.640 0.001 0.000 0.240 96 D C -0.624 175.702 176.300 0.042 0.000 1.195 96 D CA -0.216 53.797 54.000 0.022 0.000 0.957 96 D CB -0.262 40.549 40.800 0.018 0.000 1.105 96 D HN 0.122 nan 8.370 nan 0.000 0.477 97 L N 0.661 121.908 121.223 0.041 0.000 2.452 97 L HA 0.271 4.611 4.340 0.001 0.000 0.267 97 L C 1.837 178.702 176.870 -0.008 0.000 1.188 97 L CA 0.017 54.882 54.840 0.041 0.000 0.821 97 L CB 0.652 42.692 42.059 -0.031 0.000 1.102 97 L HN 0.200 nan 8.230 nan 0.000 0.470 98 A N 3.253 126.077 122.820 0.006 0.000 1.908 98 A HA -0.051 4.270 4.320 0.001 0.000 0.218 98 A C 0.879 178.418 177.584 -0.074 0.000 1.181 98 A CA 1.381 53.401 52.037 -0.027 0.000 0.627 98 A CB -0.141 18.856 19.000 -0.005 0.000 0.818 98 A HN 0.668 nan 8.150 nan 0.000 0.445 99 R N -1.278 119.177 120.500 -0.074 0.000 2.604 99 R HA 0.539 4.879 4.340 0.001 0.000 0.281 99 R C -1.603 174.636 176.300 -0.102 0.000 1.020 99 R CA -0.519 55.525 56.100 -0.095 0.000 0.899 99 R CB 1.933 32.180 30.300 -0.088 0.000 1.205 99 R HN 0.157 nan 8.270 nan 0.000 0.450 100 K N 2.054 122.388 120.400 -0.110 0.000 2.507 100 K HA 0.371 4.691 4.320 0.001 0.000 0.252 100 K C -1.375 175.242 176.600 0.028 0.000 0.943 100 K CA -0.758 55.476 56.287 -0.088 0.000 0.808 100 K CB 2.153 34.388 32.500 -0.443 0.000 1.142 100 K HN 0.455 nan 8.250 nan 0.000 0.426 101 D N 1.650 122.182 120.400 0.220 0.000 2.527 101 D HA 0.349 4.989 4.640 0.001 0.000 0.233 101 D C -1.270 175.330 176.300 0.500 0.000 1.063 101 D CA -0.448 53.735 54.000 0.305 0.000 0.880 101 D CB 2.062 42.930 40.800 0.114 0.000 1.457 101 D HN 0.229 nan 8.370 nan 0.000 0.475 102 F N 1.157 121.245 119.950 0.230 0.000 2.507 102 F HA 0.375 4.902 4.527 0.000 0.000 0.325 102 F C -1.218 174.550 175.800 -0.054 0.000 1.116 102 F CA -0.863 57.076 58.000 -0.102 0.000 0.930 102 F CB 1.056 39.803 39.000 -0.422 0.000 1.146 102 F HN 0.052 nan 8.300 nan 0.000 0.447 103 L N 7.352 128.243 121.223 -0.552 0.000 2.272 103 L HA 0.329 4.669 4.340 0.001 0.000 0.284 103 L C -0.817 175.779 176.870 -0.457 0.000 1.045 103 L CA -0.110 54.602 54.840 -0.213 0.000 0.842 103 L CB -0.191 41.870 42.059 0.003 0.000 1.224 103 L HN 0.401 nan 8.230 nan 0.000 0.430 104 F N 2.428 122.385 119.950 0.011 0.000 2.456 104 F HA 0.283 4.810 4.527 0.000 0.000 0.358 104 F C 0.494 176.352 175.800 0.097 0.000 1.095 104 F CA -0.045 58.010 58.000 0.091 0.000 1.216 104 F CB 0.297 39.474 39.000 0.295 0.000 1.125 104 F HN 0.268 nan 8.300 nan 0.000 0.549 105 Y N 0.816 121.271 120.300 0.259 0.000 2.426 105 Y HA 0.278 4.828 4.550 0.001 0.000 0.344 105 Y C 0.944 176.952 175.900 0.180 0.000 1.256 105 Y CA -1.225 56.967 58.100 0.152 0.000 1.451 105 Y CB 0.131 38.645 38.460 0.090 0.000 1.342 105 Y HN 0.560 nan 8.280 nan 0.000 0.600 106 T N -1.299 113.420 114.554 0.275 0.000 2.942 106 T HA 0.385 4.736 4.350 0.001 0.000 0.289 106 T C -0.448 174.267 174.700 0.024 0.000 1.044 106 T CA -1.304 60.875 62.100 0.131 0.000 1.023 106 T CB 1.497 70.419 68.868 0.090 0.000 1.123 106 T HN 0.329 nan 8.240 nan 0.000 0.512 107 E N 0.498 120.628 120.200 -0.118 0.000 2.415 107 E HA 0.331 4.681 4.350 0.001 0.000 0.263 107 E C 1.445 177.960 176.600 -0.143 0.000 0.995 107 E CA 1.387 57.693 56.400 -0.156 0.000 0.915 107 E CB 0.471 29.966 29.700 -0.340 0.000 0.951 107 E HN 1.162 nan 8.360 nan 0.000 0.449 108 G N 2.352 111.101 108.800 -0.085 0.000 2.205 108 G HA2 -0.316 3.644 3.960 0.001 0.000 0.261 108 G HA3 -0.316 3.644 3.960 0.001 0.000 0.261 108 G C 0.249 175.095 174.900 -0.090 0.000 0.980 108 G CA 0.329 45.380 45.100 -0.082 0.000 0.632 108 G HN 0.446 nan 8.290 nan 0.000 0.533 109 L N 1.761 122.932 121.223 -0.087 0.000 2.525 109 L HA 0.443 4.784 4.340 0.001 0.000 0.278 109 L C 0.449 177.225 176.870 -0.156 0.000 1.218 109 L CA -0.103 54.672 54.840 -0.108 0.000 0.878 109 L CB 0.724 42.732 42.059 -0.085 0.000 1.127 109 L HN 0.185 nan 8.230 nan 0.000 0.492 110 D N 3.908 124.218 120.400 -0.151 0.000 2.455 110 D HA 0.022 4.662 4.640 0.001 0.000 0.234 110 D C 1.090 177.249 176.300 -0.235 0.000 1.224 110 D CA 0.083 53.989 54.000 -0.158 0.000 0.999 110 D CB 0.447 41.181 40.800 -0.110 0.000 1.072 110 D HN 0.444 nan 8.370 nan 0.000 0.514 111 V N 3.164 122.884 119.914 -0.323 0.000 2.407 111 V HA -0.215 3.905 4.120 0.001 0.000 0.248 111 V C 1.806 177.682 176.094 -0.363 0.000 1.055 111 V CA 1.448 63.448 62.300 -0.500 0.000 1.049 111 V CB -0.246 31.181 31.823 -0.661 0.000 0.662 111 V HN 0.447 nan 8.190 nan 0.000 0.455 112 D N -0.446 119.802 120.400 -0.254 0.000 2.123 112 D HA -0.206 4.434 4.640 0.001 0.000 0.196 112 D C 2.214 178.408 176.300 -0.176 0.000 0.992 112 D CA 1.381 55.257 54.000 -0.207 0.000 0.833 112 D CB -0.174 40.538 40.800 -0.148 0.000 0.954 112 D HN 0.387 nan 8.370 nan 0.000 0.455 113 Q N 0.462 120.177 119.800 -0.142 0.000 2.119 113 Q HA -0.052 4.289 4.340 0.001 0.000 0.201 113 Q C 2.049 178.006 176.000 -0.072 0.000 0.972 113 Q CA 0.665 56.421 55.803 -0.078 0.000 0.847 113 Q CB -0.260 28.459 28.738 -0.033 0.000 0.903 113 Q HN 0.107 nan 8.270 nan 0.000 0.433 114 V N 0.332 120.129 119.914 -0.195 0.000 2.295 114 V HA -0.267 3.853 4.120 0.001 0.000 0.246 114 V C 2.201 178.181 176.094 -0.190 0.000 1.049 114 V CA 1.856 63.936 62.300 -0.366 0.000 1.024 114 V CB -0.530 30.896 31.823 -0.660 0.000 0.648 114 V HN 0.368 nan 8.190 nan 0.000 0.447 115 I N 0.325 120.751 120.570 -0.239 0.000 2.179 115 I HA -0.232 3.938 4.170 0.001 0.000 0.242 115 I C 2.671 178.677 176.117 -0.184 0.000 1.088 115 I CA 1.501 62.593 61.300 -0.348 0.000 1.357 115 I CB -0.597 37.023 38.000 -0.632 0.000 1.051 115 I HN 0.287 nan 8.210 nan 0.000 0.409 116 A N 0.253 122.996 122.820 -0.127 0.000 1.902 116 A HA -0.206 4.114 4.320 0.001 0.000 0.217 116 A C 2.381 179.991 177.584 0.042 0.000 1.181 116 A CA 2.466 54.473 52.037 -0.050 0.000 0.623 116 A CB -1.075 17.896 19.000 -0.048 0.000 0.818 116 A HN 0.385 nan 8.150 nan 0.000 0.443 117 T N -0.383 114.235 114.554 0.108 0.000 2.708 117 T HA -0.113 4.237 4.350 0.001 0.000 0.266 117 T C 1.893 176.750 174.700 0.262 0.000 1.037 117 T CA 1.624 63.849 62.100 0.208 0.000 1.146 117 T CB -0.439 68.647 68.868 0.364 0.000 0.865 117 T HN 0.152 nan 8.240 nan 0.000 0.435 118 V N 1.542 121.653 119.914 0.329 0.000 2.343 118 V HA -0.157 3.963 4.120 0.001 0.000 0.247 118 V C 2.421 178.656 176.094 0.235 0.000 1.051 118 V CA 1.642 64.153 62.300 0.351 0.000 1.036 118 V CB -0.595 31.474 31.823 0.410 0.000 0.654 118 V HN 0.551 nan 8.190 nan 0.000 0.451 119 E N 0.501 120.828 120.200 0.212 0.000 2.268 119 E HA -0.160 4.190 4.350 0.001 0.000 0.195 119 E C 2.247 178.901 176.600 0.089 0.000 0.995 119 E CA 1.321 57.807 56.400 0.143 0.000 0.836 119 E CB -0.150 29.592 29.700 0.070 0.000 0.763 119 E HN 0.759 nan 8.360 nan 0.000 0.491 120 S N 0.212 115.963 115.700 0.086 0.000 2.522 120 S HA -0.001 4.469 4.470 0.001 0.000 0.227 120 S C 0.913 175.539 174.600 0.043 0.000 0.986 120 S CA -0.057 58.173 58.200 0.050 0.000 0.929 120 S CB -0.207 63.015 63.200 0.037 0.000 0.769 120 S HN 0.044 nan 8.310 nan 0.000 0.529 121 L N 1.980 123.258 121.223 0.091 0.000 2.397 121 L HA 0.343 4.683 4.340 0.001 0.000 0.271 121 L C 0.607 177.551 176.870 0.124 0.000 1.148 121 L CA -0.233 54.672 54.840 0.109 0.000 0.825 121 L CB 0.558 42.776 42.059 0.265 0.000 1.117 121 L HN 0.314 nan 8.230 nan 0.000 0.456 122 E N 3.916 124.197 120.200 0.135 0.000 2.052 122 E HA 0.266 4.617 4.350 0.001 0.000 0.283 122 E C -0.791 175.939 176.600 0.217 0.000 1.071 122 E CA -0.517 55.973 56.400 0.149 0.000 0.851 122 E CB 0.592 30.362 29.700 0.118 0.000 1.066 122 E HN 0.437 nan 8.360 nan 0.000 0.396 123 L N 4.459 125.780 121.223 0.163 0.000 2.439 123 L HA 0.167 4.508 4.340 0.001 0.000 0.269 123 L C 1.118 178.070 176.870 0.137 0.000 1.179 123 L CA -0.189 54.751 54.840 0.167 0.000 0.828 123 L CB 0.507 42.623 42.059 0.095 0.000 1.106 123 L HN 0.528 nan 8.230 nan 0.000 0.467 124 K N 0.860 121.344 120.400 0.141 0.000 4.563 124 K HA 0.163 4.484 4.320 0.001 0.000 0.275 124 K C -0.472 176.203 176.600 0.125 0.000 1.045 124 K CA -0.341 56.011 56.287 0.108 0.000 1.901 124 K CB -0.167 32.385 32.500 0.086 0.000 3.095 124 K HN 0.399 nan 8.250 nan 0.000 0.770 125 D N 2.532 123.011 120.400 0.132 0.000 2.741 125 D HA 0.071 4.711 4.640 0.001 0.000 0.233 125 D C -0.864 175.611 176.300 0.292 0.000 1.160 125 D CA 0.079 54.211 54.000 0.221 0.000 1.003 125 D CB -0.328 40.578 40.800 0.177 0.000 1.064 125 D HN 0.324 nan 8.370 nan 0.000 0.503 126 E N -0.670 119.673 120.200 0.238 0.000 2.416 126 E HA 0.486 4.837 4.350 0.001 0.000 0.280 126 E C -1.418 175.120 176.600 -0.103 0.000 1.055 126 E CA -1.089 55.292 56.400 -0.032 0.000 0.825 126 E CB 1.124 30.924 29.700 0.166 0.000 1.312 126 E HN -0.049 nan 8.360 nan 0.000 0.452 127 V N -1.263 118.387 119.914 -0.440 0.000 2.925 127 V HA 0.860 4.981 4.120 0.001 0.000 0.311 127 V C -0.881 174.885 176.094 -0.547 0.000 1.104 127 V CA -0.951 61.034 62.300 -0.525 0.000 0.954 127 V CB 1.187 32.487 31.823 -0.873 0.000 1.022 127 V HN 0.832 nan 8.190 nan 0.000 0.427 128 L N 0.996 121.994 121.223 -0.375 0.000 2.424 128 L HA 0.916 5.257 4.340 0.001 0.000 0.258 128 L C -1.301 175.556 176.870 -0.021 0.000 0.995 128 L CA -0.885 53.772 54.840 -0.304 0.000 0.821 128 L CB 2.010 43.458 42.059 -1.019 0.000 1.383 128 L HN 0.878 nan 8.230 nan 0.000 0.410 129 Y N 1.337 121.599 120.300 -0.063 0.000 2.433 129 Y HA 0.692 5.242 4.550 0.001 0.000 0.337 129 Y C -1.640 174.190 175.900 -0.117 0.000 1.026 129 Y CA -0.990 57.099 58.100 -0.019 0.000 1.037 129 Y CB 1.766 40.300 38.460 0.123 0.000 1.245 129 Y HN 0.574 nan 8.280 nan 0.000 0.443 130 F N 5.194 124.846 119.950 -0.496 0.000 2.434 130 F HA 0.496 5.023 4.527 0.001 0.000 0.358 130 F C 1.014 176.627 175.800 -0.312 0.000 1.136 130 F CA 0.162 57.964 58.000 -0.331 0.000 1.157 130 F CB 0.516 39.359 39.000 -0.262 0.000 1.167 130 F HN 0.624 nan 8.300 nan 0.000 0.539 131 G N 2.272 111.129 108.800 0.094 0.000 2.532 131 G HA2 0.226 4.187 3.960 0.001 0.000 0.291 131 G HA3 0.226 4.187 3.960 0.001 0.000 0.291 131 G C 0.706 175.697 174.900 0.152 0.000 1.349 131 G CA -0.489 44.756 45.100 0.242 0.000 1.038 131 G HN 0.511 nan 8.290 nan 0.000 0.518 132 K N -1.174 119.326 120.400 0.166 0.000 2.116 132 K HA 0.183 4.504 4.320 0.001 0.000 0.203 132 K C 2.105 178.826 176.600 0.202 0.000 1.052 132 K CA 1.089 57.478 56.287 0.171 0.000 0.952 132 K CB -0.331 32.251 32.500 0.137 0.000 0.729 132 K HN 0.339 nan 8.250 nan 0.000 0.446 133 L N -0.840 120.463 121.223 0.134 0.000 2.585 133 L HA 0.341 4.681 4.340 0.001 0.000 0.226 133 L C 0.878 177.618 176.870 -0.216 0.000 1.113 133 L CA -0.001 54.943 54.840 0.173 0.000 0.876 133 L CB 0.543 42.780 42.059 0.296 0.000 1.072 133 L HN 0.371 nan 8.230 nan 0.000 0.468 134 G N -0.069 108.271 108.800 -0.767 0.000 2.344 134 G HA2 0.269 4.229 3.960 0.001 0.000 0.282 134 G HA3 0.269 4.229 3.960 0.001 0.000 0.282 134 G C -1.696 172.353 174.900 -1.417 0.000 1.281 134 G CA -0.778 43.297 45.100 -1.707 0.000 0.877 134 G HN -0.120 nan 8.290 nan 0.000 0.494 135 I N 0.732 120.390 120.570 -1.520 0.000 2.389 135 I HA 0.435 4.605 4.170 0.001 0.000 0.288 135 I C -0.802 174.738 176.117 -0.961 0.000 0.999 135 I CA -0.528 60.247 61.300 -0.875 0.000 1.129 135 I CB 1.578 39.340 38.000 -0.395 0.000 1.288 135 I HN 0.255 nan 8.210 nan 0.000 0.444 136 F N 5.533 125.235 119.950 -0.413 0.000 2.427 136 F HA 0.262 4.790 4.527 0.000 0.000 0.352 136 F C -0.174 175.808 175.800 0.302 0.000 1.100 136 F CA -0.025 57.907 58.000 -0.113 0.000 1.191 136 F CB 0.846 39.663 39.000 -0.305 0.000 1.128 136 F HN 0.448 nan 8.300 nan 0.000 0.533 137 W N 3.845 125.397 121.300 0.420 0.000 2.802 137 W HA 0.569 5.230 4.660 0.001 0.000 0.331 137 W C -0.832 175.740 176.519 0.090 0.000 1.021 137 W CA -1.586 55.871 57.345 0.186 0.000 1.259 137 W CB 1.741 31.217 29.460 0.027 0.000 1.323 137 W HN 0.587 nan 8.180 nan 0.000 0.432 138 G N 3.912 112.858 108.800 0.244 0.000 2.388 138 G HA2 0.610 4.571 3.960 0.001 0.000 0.330 138 G HA3 0.610 4.571 3.960 0.001 0.000 0.330 138 G C -1.403 173.296 174.900 -0.335 0.000 1.142 138 G CA -0.618 44.422 45.100 -0.100 0.000 0.908 138 G HN 0.143 nan 8.290 nan 0.000 0.473 139 K N 1.590 121.819 120.400 -0.285 0.000 2.358 139 K HA 0.450 4.771 4.320 0.001 0.000 0.260 139 K C 0.031 176.516 176.600 -0.191 0.000 0.956 139 K CA -0.752 55.414 56.287 -0.201 0.000 0.834 139 K CB 1.612 34.134 32.500 0.037 0.000 1.102 139 K HN 0.351 nan 8.250 nan 0.000 0.431 140 F N -0.247 119.710 119.950 0.012 0.000 2.163 140 F HA 0.010 4.538 4.527 0.001 0.000 0.297 140 F C 1.102 176.913 175.800 0.017 0.000 1.094 140 F CA 0.565 58.564 58.000 -0.003 0.000 1.290 140 F CB 0.314 39.299 39.000 -0.025 0.000 1.017 140 F HN 0.370 nan 8.300 nan 0.000 0.483 141 S N -1.047 114.784 115.700 0.219 0.000 2.547 141 S HA 0.215 4.685 4.470 0.001 0.000 0.281 141 S C 0.631 175.302 174.600 0.118 0.000 1.118 141 S CA -0.698 57.587 58.200 0.141 0.000 0.947 141 S CB 1.446 64.721 63.200 0.125 0.000 1.053 141 S HN 0.304 nan 8.310 nan 0.000 0.482 142 E N 2.384 122.617 120.200 0.056 0.000 2.118 142 E HA -0.196 4.154 4.350 0.001 0.000 0.195 142 E C 0.914 177.544 176.600 0.049 0.000 0.992 142 E CA 1.786 58.198 56.400 0.021 0.000 0.804 142 E CB -0.019 29.669 29.700 -0.020 0.000 0.741 142 E HN 0.723 nan 8.360 nan 0.000 0.458 143 E N -0.087 120.141 120.200 0.046 0.000 2.204 143 E HA -0.097 4.253 4.350 0.001 0.000 0.194 143 E C 1.853 178.482 176.600 0.047 0.000 0.989 143 E CA 1.346 57.768 56.400 0.036 0.000 0.824 143 E CB 0.148 29.864 29.700 0.027 0.000 0.756 143 E HN 0.341 nan 8.360 nan 0.000 0.477 144 S N -1.321 114.422 115.700 0.072 0.000 2.539 144 S HA 0.059 4.529 4.470 0.001 0.000 0.221 144 S C 1.633 176.268 174.600 0.058 0.000 0.987 144 S CA -0.506 57.730 58.200 0.061 0.000 0.929 144 S CB -0.294 62.948 63.200 0.071 0.000 0.832 144 S HN 0.277 nan 8.310 nan 0.000 0.492 145 Y N 4.006 124.280 120.300 -0.043 0.000 2.151 145 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 145 Y C 2.535 178.344 175.900 -0.151 0.000 1.166 145 Y CA 1.967 60.017 58.100 -0.083 0.000 1.163 145 Y CB -0.533 37.855 38.460 -0.120 0.000 0.974 145 Y HN 0.507 nan 8.280 nan 0.000 0.511 146 S N -0.860 114.767 115.700 -0.121 0.000 2.507 146 S HA -0.103 4.368 4.470 0.001 0.000 0.235 146 S C 1.456 176.020 174.600 -0.060 0.000 0.988 146 S CA 1.001 59.059 58.200 -0.237 0.000 0.944 146 S CB -0.355 62.778 63.200 -0.111 0.000 0.762 146 S HN 0.540 nan 8.310 nan 0.000 0.526 147 K N 1.774 122.130 120.400 -0.073 0.000 2.374 147 K HA 0.105 4.425 4.320 0.001 0.000 0.196 147 K C 0.523 177.075 176.600 -0.080 0.000 1.023 147 K CA 0.352 56.610 56.287 -0.048 0.000 1.103 147 K CB 0.407 32.902 32.500 -0.009 0.000 0.848 147 K HN 0.611 nan 8.250 nan 0.000 0.528 148 T N -1.928 112.544 114.554 -0.137 0.000 2.898 148 T HA 0.255 4.605 4.350 0.001 0.000 0.301 148 T C 1.399 176.026 174.700 -0.123 0.000 1.049 148 T CA -0.262 61.782 62.100 -0.093 0.000 1.095 148 T CB 1.719 70.492 68.868 -0.158 0.000 0.976 148 T HN 0.061 nan 8.240 nan 0.000 0.539 149 A N 1.389 124.240 122.820 0.051 0.000 1.972 149 A HA -0.038 4.282 4.320 0.001 0.000 0.219 149 A C 1.973 179.590 177.584 0.054 0.000 1.169 149 A CA 1.361 53.465 52.037 0.110 0.000 0.635 149 A CB -1.412 17.903 19.000 0.525 0.000 0.810 149 A HN 0.989 nan 8.150 nan 0.000 0.446 150 Y N -0.219 120.008 120.300 -0.122 0.000 2.128 150 Y HA -0.316 4.234 4.550 0.001 0.000 0.284 150 Y C 2.444 178.115 175.900 -0.382 0.000 1.154 150 Y CA 2.602 60.360 58.100 -0.570 0.000 1.149 150 Y CB -0.495 37.408 38.460 -0.928 0.000 0.976 150 Y HN 0.597 nan 8.280 nan 0.000 0.505 151 H N -0.342 118.493 119.070 -0.393 0.000 2.363 151 H HA -0.003 4.553 4.556 0.001 0.000 0.301 151 H C 1.965 177.081 175.328 -0.354 0.000 1.074 151 H CA 2.035 57.855 56.048 -0.380 0.000 1.354 151 H CB 0.029 29.508 29.762 -0.472 0.000 1.397 151 H HN 0.251 nan 8.280 nan 0.000 0.516 152 K N -1.045 119.056 120.400 -0.498 0.000 2.243 152 K HA -0.019 4.301 4.320 0.001 0.000 0.201 152 K C 0.629 176.910 176.600 -0.532 0.000 1.051 152 K CA 0.880 56.775 56.287 -0.652 0.000 0.970 152 K CB 0.442 32.392 32.500 -0.917 0.000 0.755 152 K HN 0.355 nan 8.250 nan 0.000 0.465 153 Y N -1.182 119.027 120.300 -0.152 0.000 2.423 153 Y HA 0.130 4.680 4.550 0.001 0.000 0.257 153 Y C 1.407 177.208 175.900 -0.164 0.000 1.087 153 Y CA -0.804 57.227 58.100 -0.115 0.000 1.258 153 Y CB -0.154 38.301 38.460 -0.009 0.000 1.237 153 Y HN -0.128 nan 8.280 nan 0.000 0.517 154 L N 0.281 121.421 121.223 -0.138 0.000 2.079 154 L HA -0.157 4.183 4.340 0.001 0.000 0.210 154 L C 2.031 178.746 176.870 -0.259 0.000 1.081 154 L CA 1.498 56.227 54.840 -0.184 0.000 0.752 154 L CB -0.787 41.029 42.059 -0.406 0.000 0.896 154 L HN 0.273 nan 8.230 nan 0.000 0.433 155 L N -0.786 120.186 121.223 -0.418 0.000 2.362 155 L HA -0.168 4.173 4.340 0.001 0.000 0.219 155 L C 2.225 178.835 176.870 -0.434 0.000 1.134 155 L CA 1.528 55.959 54.840 -0.680 0.000 0.807 155 L CB -0.597 41.113 42.059 -0.582 0.000 0.927 155 L HN 0.248 nan 8.230 nan 0.000 0.447 156 K N -0.796 119.460 120.400 -0.239 0.000 2.365 156 K HA 0.076 4.396 4.320 0.001 0.000 0.197 156 K C 0.619 177.131 176.600 -0.147 0.000 1.042 156 K CA 0.553 56.749 56.287 -0.150 0.000 0.987 156 K CB -0.166 32.297 32.500 -0.062 0.000 0.779 156 K HN 0.334 nan 8.250 nan 0.000 0.484 157 V N -0.092 119.692 119.914 -0.218 0.000 2.715 157 V HA 0.095 4.216 4.120 0.001 0.000 0.299 157 V C -1.908 174.065 176.094 -0.202 0.000 1.054 157 V CA -1.462 60.667 62.300 -0.286 0.000 1.077 157 V CB 1.061 32.447 31.823 -0.728 0.000 0.972 157 V HN -0.067 nan 8.190 nan 0.000 0.484 158 P HA -0.054 nan 4.420 nan 0.000 0.222 158 P C 1.117 178.551 177.300 0.223 0.000 1.147 158 P CA 1.326 64.477 63.100 0.085 0.000 0.790 158 P CB -0.118 31.654 31.700 0.121 0.000 0.780 159 F N -3.494 116.602 119.950 0.243 0.000 2.811 159 F HA 0.120 4.648 4.527 0.001 0.000 0.301 159 F C 1.993 177.962 175.800 0.281 0.000 1.151 159 F CA -0.571 57.621 58.000 0.319 0.000 1.412 159 F CB -1.512 37.615 39.000 0.212 0.000 1.113 159 F HN -0.172 nan 8.300 nan 0.000 0.579 160 Y N 2.307 122.544 120.300 -0.105 0.000 2.151 160 Y HA -0.186 4.365 4.550 0.001 0.000 0.284 160 Y C 2.122 178.002 175.900 -0.034 0.000 1.166 160 Y CA 1.975 59.999 58.100 -0.125 0.000 1.163 160 Y CB -0.302 38.033 38.460 -0.208 0.000 0.974 160 Y HN 0.034 nan 8.280 nan 0.000 0.511 161 R N -0.894 119.526 120.500 -0.132 0.000 2.323 161 R HA -0.011 4.330 4.340 0.001 0.000 0.198 161 R C 0.099 176.139 176.300 -0.432 0.000 0.988 161 R CA 0.741 56.642 56.100 -0.331 0.000 1.041 161 R CB -0.232 29.868 30.300 -0.333 0.000 0.926 161 R HN 0.577 nan 8.270 nan 0.000 0.476 162 H N -0.495 118.641 119.070 0.110 0.000 2.662 162 H HA 0.229 4.786 4.556 0.001 0.000 0.268 162 H C -0.061 175.361 175.328 0.156 0.000 1.152 162 H CA -0.425 55.698 56.048 0.124 0.000 1.072 162 H CB 0.435 30.282 29.762 0.141 0.000 1.660 162 H HN 0.117 nan 8.280 nan 0.000 0.584 163 I N -1.682 119.012 120.570 0.207 0.000 2.892 163 I HA 0.574 4.745 4.170 0.001 0.000 0.306 163 I C -0.354 175.851 176.117 0.148 0.000 1.078 163 I CA -1.221 60.218 61.300 0.231 0.000 1.032 163 I CB 2.549 40.733 38.000 0.307 0.000 1.229 163 I HN -0.099 nan 8.210 nan 0.000 0.435 164 T N 2.338 117.033 114.554 0.235 0.000 2.772 164 T HA 0.670 5.021 4.350 0.001 0.000 0.288 164 T C -0.469 174.438 174.700 0.345 0.000 0.994 164 T CA -0.456 61.782 62.100 0.231 0.000 0.951 164 T CB 0.738 69.729 68.868 0.206 0.000 0.933 164 T HN 0.516 nan 8.240 nan 0.000 0.447 165 I N 3.832 124.552 120.570 0.250 0.000 2.359 165 I HA 0.555 4.725 4.170 0.001 0.000 0.294 165 I C 0.230 176.565 176.117 0.363 0.000 0.987 165 I CA -1.048 60.434 61.300 0.303 0.000 1.225 165 I CB 1.120 39.243 38.000 0.207 0.000 1.366 165 I HN 0.401 nan 8.210 nan 0.000 0.466 166 R N 3.899 124.686 120.500 0.478 0.000 2.725 166 R HA 0.361 4.701 4.340 0.001 0.000 0.277 166 R C -0.833 175.732 176.300 0.442 0.000 0.987 166 R CA -1.046 55.343 56.100 0.481 0.000 0.901 166 R CB 1.781 32.481 30.300 0.666 0.000 1.207 166 R HN 0.708 nan 8.270 nan 0.000 0.463 167 N N 0.190 119.098 118.700 0.347 0.000 2.347 167 N HA 0.121 4.862 4.740 0.001 0.000 0.253 167 N C 0.819 176.528 175.510 0.332 0.000 1.274 167 N CA 0.071 53.286 53.050 0.275 0.000 0.941 167 N CB 0.354 38.943 38.487 0.170 0.000 1.200 167 N HN 0.514 nan 8.380 nan 0.000 0.514 168 A N -0.316 122.605 122.820 0.167 0.000 1.972 168 A HA -0.181 4.140 4.320 0.001 0.000 0.219 168 A C 2.038 179.761 177.584 0.232 0.000 1.169 168 A CA 1.482 53.592 52.037 0.122 0.000 0.635 168 A CB -0.819 17.905 19.000 -0.461 0.000 0.810 168 A HN 0.821 nan 8.150 nan 0.000 0.446 169 K N -0.715 119.780 120.400 0.158 0.000 2.026 169 K HA -0.143 4.178 4.320 0.001 0.000 0.208 169 K C 1.931 178.665 176.600 0.224 0.000 1.048 169 K CA 1.909 58.293 56.287 0.161 0.000 0.929 169 K CB -0.326 32.250 32.500 0.127 0.000 0.713 169 K HN 0.433 nan 8.250 nan 0.000 0.439 170 T N 0.825 115.562 114.554 0.306 0.000 2.821 170 T HA -0.123 4.228 4.350 0.001 0.000 0.267 170 T C 1.368 176.283 174.700 0.358 0.000 1.046 170 T CA 1.184 63.489 62.100 0.342 0.000 1.139 170 T CB -0.357 68.767 68.868 0.427 0.000 0.871 170 T HN 0.294 nan 8.240 nan 0.000 0.454 171 F N 2.391 122.553 119.950 0.353 0.000 2.091 171 F HA -0.207 4.320 4.527 0.001 0.000 0.299 171 F C 2.100 178.107 175.800 0.345 0.000 1.103 171 F CA 1.962 60.226 58.000 0.441 0.000 1.228 171 F CB -0.380 38.920 39.000 0.499 0.000 0.984 171 F HN 0.150 nan 8.300 nan 0.000 0.477 172 D N -0.119 120.556 120.400 0.458 0.000 2.144 172 D HA -0.242 4.398 4.640 0.001 0.000 0.199 172 D C 2.134 178.420 176.300 -0.024 0.000 0.984 172 D CA 1.395 55.543 54.000 0.246 0.000 0.834 172 D CB -0.177 40.763 40.800 0.233 0.000 0.955 172 D HN 0.140 nan 8.370 nan 0.000 0.465 173 K N 0.332 120.674 120.400 -0.098 0.000 2.097 173 K HA -0.042 4.278 4.320 0.001 0.000 0.206 173 K C 1.990 178.342 176.600 -0.414 0.000 1.049 173 K CA 1.045 57.129 56.287 -0.338 0.000 0.933 173 K CB -0.511 31.614 32.500 -0.624 0.000 0.717 173 K HN 0.288 nan 8.250 nan 0.000 0.442 174 I N 0.174 120.567 120.570 -0.295 0.000 2.163 174 I HA -0.250 3.920 4.170 0.001 0.000 0.243 174 I C 2.289 177.979 176.117 -0.711 0.000 1.085 174 I CA 1.650 62.750 61.300 -0.334 0.000 1.347 174 I CB -0.730 37.111 38.000 -0.265 0.000 1.044 174 I HN 0.422 nan 8.210 nan 0.000 0.408 175 G N -0.091 108.153 108.800 -0.927 0.000 2.440 175 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 175 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 175 G C 0.953 175.610 174.900 -0.405 0.000 1.154 175 G CA 0.256 44.880 45.100 -0.794 0.000 0.767 175 G HN 0.388 nan 8.290 nan 0.000 0.552 179 K N 0.000 120.270 120.400 -0.216 0.000 2.780 179 K HA 0.000 4.320 4.320 0.001 0.000 0.191 179 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 179 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543