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 3fl9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DXTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 I N 4.957 125.560 120.570 0.055 0.000 2.371 2 I HA 0.327 4.497 4.170 0.000 0.000 0.290 2 I C -0.176 175.983 176.117 0.070 0.000 1.028 2 I CA -0.825 60.509 61.300 0.056 0.000 1.345 2 I CB 1.374 39.389 38.000 0.026 0.000 1.407 2 I HN 0.380 nan 8.210 nan 0.000 0.501 3 V N 5.566 125.567 119.914 0.146 0.000 2.333 3 V HA 0.268 4.388 4.120 0.000 0.000 0.274 3 V C 0.182 176.412 176.094 0.226 0.000 1.028 3 V CA -0.260 62.177 62.300 0.229 0.000 0.851 3 V CB 0.907 32.981 31.823 0.418 0.000 1.000 3 V HN 0.725 nan 8.190 nan 0.000 0.456 4 S N 4.951 120.743 115.700 0.152 0.000 2.473 4 S HA 0.692 5.163 4.470 0.000 0.000 0.307 4 S C -0.706 174.261 174.600 0.610 0.000 1.094 4 S CA -0.387 57.960 58.200 0.245 0.000 1.070 4 S CB 0.951 64.065 63.200 -0.143 0.000 1.019 4 S HN 0.445 nan 8.310 nan 0.000 0.480 5 F N 2.995 123.176 119.950 0.386 0.000 2.404 5 F HA 0.474 5.001 4.527 0.000 0.000 0.358 5 F C 0.178 176.257 175.800 0.465 0.000 1.120 5 F CA -1.366 56.889 58.000 0.426 0.000 1.144 5 F CB 0.936 40.109 39.000 0.288 0.000 1.133 5 F HN 0.381 nan 8.300 nan 0.000 0.495 6 M N 6.302 126.277 119.600 0.626 0.000 2.044 6 M HA 0.575 5.056 4.480 0.000 0.000 0.333 6 M C -1.738 174.672 176.300 0.183 0.000 1.004 6 M CA -0.568 55.003 55.300 0.452 0.000 0.954 6 M CB 1.065 33.948 32.600 0.471 0.000 1.468 6 M HN 0.263 nan 8.290 nan 0.000 0.414 7 V N 4.467 124.420 119.914 0.065 0.000 2.733 7 V HA 0.950 5.070 4.120 0.000 0.000 0.306 7 V C -1.346 174.699 176.094 -0.082 0.000 1.084 7 V CA -0.389 61.854 62.300 -0.095 0.000 0.905 7 V CB 1.855 33.406 31.823 -0.453 0.000 1.010 7 V HN 0.984 nan 8.190 nan 0.000 0.424 8 A N 7.772 130.579 122.820 -0.021 0.000 2.252 8 A HA 0.752 5.072 4.320 0.000 0.000 0.309 8 A C -0.140 177.433 177.584 -0.017 0.000 1.285 8 A CA -0.443 51.584 52.037 -0.016 0.000 0.900 8 A CB 0.737 19.811 19.000 0.123 0.000 1.157 8 A HN 1.076 nan 8.150 nan 0.000 0.536 9 M N 1.249 120.735 119.600 -0.191 0.000 2.330 9 M HA 0.474 4.954 4.480 0.000 0.000 0.218 9 M C -0.352 175.815 176.300 -0.222 0.000 0.801 9 M CA -0.226 54.998 55.300 -0.127 0.000 1.764 9 M CB 1.088 33.608 32.600 -0.134 0.000 1.138 9 M HN 0.792 nan 8.290 nan 0.000 0.873 10 D N -1.387 118.971 120.400 -0.070 0.000 2.677 10 D HA 0.140 4.780 4.640 0.000 0.000 0.298 10 D C -0.549 175.765 176.300 0.023 0.000 1.250 10 D CA -0.336 53.659 54.000 -0.009 0.000 0.888 10 D CB 1.104 41.993 40.800 0.149 0.000 1.397 10 D HN 0.588 nan 8.370 nan 0.000 0.461 11 E N -0.609 119.612 120.200 0.035 0.000 2.347 11 E HA -0.043 4.307 4.350 0.000 0.000 0.196 11 E C -0.015 176.622 176.600 0.062 0.000 1.008 11 E CA 0.653 57.078 56.400 0.040 0.000 0.852 11 E CB 0.150 29.850 29.700 -0.000 0.000 0.783 11 E HN 0.206 nan 8.360 nan 0.000 0.505 12 N N 0.401 119.159 118.700 0.095 0.000 2.351 12 N HA 0.145 4.885 4.740 0.000 0.000 0.254 12 N C -0.583 175.084 175.510 0.263 0.000 1.241 12 N CA -0.065 53.091 53.050 0.177 0.000 0.883 12 N CB 0.727 39.335 38.487 0.202 0.000 1.202 12 N HN 0.080 nan 8.380 nan 0.000 0.512 13 R N -0.743 119.870 120.500 0.189 0.000 4.000 13 R HA -0.127 4.213 4.340 0.000 0.000 0.362 13 R C -0.409 175.935 176.300 0.073 0.000 1.183 13 R CA 0.376 56.618 56.100 0.237 0.000 1.011 13 R CB -2.099 28.435 30.300 0.391 0.000 1.501 13 R HN -0.029 nan 8.270 nan 0.000 0.553 14 V N 2.985 122.796 119.914 -0.172 0.000 2.409 14 V HA -0.021 4.099 4.120 0.000 0.000 0.270 14 V C 1.604 177.717 176.094 0.032 0.000 1.019 14 V CA 1.159 63.185 62.300 -0.456 0.000 1.066 14 V CB 0.243 31.898 31.823 -0.280 0.000 1.021 14 V HN 0.313 nan 8.190 nan 0.000 0.476 15 I N 2.356 122.926 120.570 -0.001 0.000 3.877 15 I HA 0.767 4.937 4.170 0.000 0.000 0.332 15 I C 0.566 176.642 176.117 -0.067 0.000 1.525 15 I CA -0.086 61.316 61.300 0.169 0.000 1.146 15 I CB 0.295 38.412 38.000 0.194 0.000 1.137 15 I HN 0.610 nan 8.210 nan 0.000 0.424 16 G N 0.761 109.423 108.800 -0.231 0.000 2.347 16 G HA2 0.191 4.151 3.960 0.000 0.000 0.303 16 G HA3 0.191 4.151 3.960 0.000 0.000 0.303 16 G C -1.324 173.429 174.900 -0.246 0.000 1.481 16 G CA -0.685 44.219 45.100 -0.328 0.000 0.914 16 G HN 0.097 nan 8.290 nan 0.000 0.638 17 K N -0.387 119.868 120.400 -0.242 0.000 3.336 17 K HA 0.389 4.710 4.320 0.000 0.000 0.252 17 K C 2.138 178.686 176.600 -0.086 0.000 1.031 17 K CA 0.909 57.109 56.287 -0.144 0.000 1.690 17 K CB -0.265 32.144 32.500 -0.151 0.000 2.591 17 K HN 0.497 nan 8.250 nan 0.000 0.798 18 D N -0.800 119.559 120.400 -0.069 0.000 2.087 18 D HA -0.168 4.472 4.640 0.000 0.000 0.192 18 D C 0.093 176.360 176.300 -0.055 0.000 0.993 18 D CA 2.266 56.240 54.000 -0.044 0.000 0.828 18 D CB -0.953 39.825 40.800 -0.038 0.000 0.968 18 D HN 0.467 nan 8.370 nan 0.000 0.448 19 N N -0.437 118.214 118.700 -0.082 0.000 2.605 19 N HA 0.331 5.071 4.740 0.000 0.000 0.265 19 N C -0.649 174.785 175.510 -0.126 0.000 1.625 19 N CA -0.444 52.554 53.050 -0.087 0.000 0.862 19 N CB -0.593 37.856 38.487 -0.063 0.000 1.415 19 N HN 0.366 nan 8.380 nan 0.000 0.513 20 N N -1.612 116.981 118.700 -0.178 0.000 3.533 20 N HA 0.568 5.308 4.740 0.000 0.000 0.229 20 N C -1.067 174.205 175.510 -0.397 0.000 1.418 20 N CA -0.458 52.445 53.050 -0.244 0.000 0.880 20 N CB 0.938 39.299 38.487 -0.210 0.000 1.415 20 N HN 0.441 nan 8.380 nan 0.000 0.491 21 L N 1.248 122.155 121.223 -0.527 0.000 2.410 21 L HA 0.386 4.727 4.340 0.000 0.000 0.273 21 L C -1.550 174.683 176.870 -1.061 0.000 1.144 21 L CA -0.558 53.687 54.840 -0.992 0.000 0.863 21 L CB -0.824 40.621 42.059 -1.022 0.000 1.140 21 L HN 0.553 nan 8.230 nan 0.000 0.463 22 P HA -0.037 nan 4.420 nan 0.000 0.222 22 P C -0.032 176.775 177.300 -0.822 0.000 1.147 22 P CA 1.276 63.871 63.100 -0.841 0.000 0.790 22 P CB -0.014 31.275 31.700 -0.685 0.000 0.780 23 W N -1.005 119.841 121.300 -0.756 0.000 2.767 23 W HA 0.684 5.344 4.660 0.000 0.000 0.375 23 W C 0.025 176.348 176.519 -0.327 0.000 1.461 23 W CA -1.227 55.693 57.345 -0.709 0.000 1.415 23 W CB 0.491 29.395 29.460 -0.926 0.000 1.581 23 W HN -0.505 nan 8.180 nan 0.000 0.672 24 R N 1.313 121.878 120.500 0.107 0.000 2.734 24 R HA 0.412 4.752 4.340 0.000 0.000 0.268 24 R C -1.949 174.428 176.300 0.127 0.000 1.785 24 R CA -0.357 55.780 56.100 0.063 0.000 1.461 24 R CB 0.045 30.369 30.300 0.039 0.000 1.308 24 R HN 0.678 nan 8.270 nan 0.000 0.586 25 L N 5.350 126.659 121.223 0.142 0.000 2.353 25 L HA 0.472 4.812 4.340 0.000 0.000 0.270 25 L C -1.876 175.035 176.870 0.068 0.000 1.003 25 L CA -1.920 52.958 54.840 0.065 0.000 0.862 25 L CB 2.126 44.110 42.059 -0.125 0.000 1.221 25 L HN 0.336 nan 8.230 nan 0.000 0.430 26 P HA -0.026 nan 4.420 nan 0.000 0.227 26 P C 1.506 178.865 177.300 0.099 0.000 1.161 26 P CA 0.505 63.648 63.100 0.072 0.000 0.788 26 P CB 0.560 32.294 31.700 0.057 0.000 0.822 27 S N -0.492 115.285 115.700 0.129 0.000 2.395 27 S HA -0.110 4.361 4.470 0.000 0.000 0.225 27 S C 1.997 176.754 174.600 0.262 0.000 1.027 27 S CA 0.765 59.075 58.200 0.183 0.000 0.965 27 S CB -0.708 62.617 63.200 0.209 0.000 0.812 27 S HN -0.024 nan 8.310 nan 0.000 0.482 28 E N 1.279 121.621 120.200 0.237 0.000 2.072 28 E HA -0.059 4.291 4.350 0.000 0.000 0.191 28 E C 2.095 178.845 176.600 0.250 0.000 0.985 28 E CA 0.892 57.472 56.400 0.299 0.000 0.801 28 E CB -0.391 29.318 29.700 0.014 0.000 0.750 28 E HN 0.540 nan 8.360 nan 0.000 0.452 29 L N 0.673 121.987 121.223 0.153 0.000 2.079 29 L HA -0.225 4.115 4.340 0.000 0.000 0.210 29 L C 2.826 179.760 176.870 0.106 0.000 1.081 29 L CA 1.313 56.223 54.840 0.117 0.000 0.752 29 L CB -0.442 41.664 42.059 0.078 0.000 0.896 29 L HN 0.188 nan 8.230 nan 0.000 0.433 30 Q N -0.082 119.788 119.800 0.116 0.000 2.002 30 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 30 Q C 2.153 178.192 176.000 0.066 0.000 0.988 30 Q CA 2.165 58.019 55.803 0.085 0.000 0.843 30 Q CB -0.614 28.184 28.738 0.101 0.000 0.908 30 Q HN 0.503 nan 8.270 nan 0.000 0.420 31 Y N -0.374 119.912 120.300 -0.023 0.000 2.165 31 Y HA -0.234 4.317 4.550 0.000 0.000 0.286 31 Y C 1.799 177.609 175.900 -0.150 0.000 1.155 31 Y CA 1.806 59.818 58.100 -0.148 0.000 1.164 31 Y CB -0.264 37.969 38.460 -0.379 0.000 0.978 31 Y HN 0.033 nan 8.280 nan 0.000 0.513 32 V N 1.204 121.127 119.914 0.015 0.000 2.261 32 V HA -0.337 3.783 4.120 0.000 0.000 0.246 32 V C 2.461 178.436 176.094 -0.197 0.000 1.047 32 V CA 2.413 64.660 62.300 -0.088 0.000 1.015 32 V CB -0.905 30.970 31.823 0.087 0.000 0.642 32 V HN 0.411 nan 8.190 nan 0.000 0.446 33 K N 0.980 121.324 120.400 -0.092 0.000 2.009 33 K HA -0.260 4.060 4.320 0.000 0.000 0.210 33 K C 2.347 178.842 176.600 -0.175 0.000 1.049 33 K CA 2.485 58.709 56.287 -0.105 0.000 0.929 33 K CB -0.393 32.082 32.500 -0.043 0.000 0.714 33 K HN 0.409 nan 8.250 nan 0.000 0.440 34 K N 0.289 120.581 120.400 -0.181 0.000 2.152 34 K HA -0.116 4.204 4.320 0.000 0.000 0.206 34 K C 2.062 178.503 176.600 -0.266 0.000 1.048 34 K CA 2.212 58.387 56.287 -0.187 0.000 0.933 34 K CB -1.359 31.044 32.500 -0.161 0.000 0.721 34 K HN 0.465 nan 8.250 nan 0.000 0.447 35 T N -0.592 113.699 114.554 -0.438 0.000 2.770 35 T HA -0.080 4.271 4.350 0.000 0.000 0.258 35 T C 2.121 176.493 174.700 -0.546 0.000 1.039 35 T CA 1.728 63.505 62.100 -0.538 0.000 1.143 35 T CB -0.253 68.118 68.868 -0.829 0.000 0.866 35 T HN 0.588 nan 8.240 nan 0.000 0.428 36 T N 1.229 115.346 114.554 -0.730 0.000 3.129 36 T HA 0.215 4.565 4.350 0.000 0.000 0.251 36 T C 0.568 175.132 174.700 -0.226 0.000 1.117 36 T CA -0.263 61.249 62.100 -0.979 0.000 1.034 36 T CB -0.486 67.608 68.868 -1.291 0.000 0.968 36 T HN 0.039 nan 8.240 nan 0.000 0.526 37 M N 1.710 121.236 119.600 -0.123 0.000 2.303 37 M HA 0.412 4.892 4.480 0.000 0.000 0.350 37 M C 1.137 177.464 176.300 0.045 0.000 1.518 37 M CA 0.290 55.566 55.300 -0.041 0.000 1.070 37 M CB -0.608 31.951 32.600 -0.068 0.000 1.910 37 M HN 0.269 nan 8.290 nan 0.000 0.458 38 G N 3.386 112.144 108.800 -0.070 0.000 2.130 38 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 38 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 38 G C -0.560 174.011 174.900 -0.548 0.000 0.999 38 G CA 0.084 45.025 45.100 -0.266 0.000 0.686 38 G HN 0.947 nan 8.290 nan 0.000 0.515 39 H N -0.938 118.139 119.070 0.013 0.000 2.954 39 H HA 0.491 5.047 4.556 0.000 0.000 0.361 39 H C -2.821 172.537 175.328 0.049 0.000 1.122 39 H CA -1.720 54.386 56.048 0.097 0.000 1.217 39 H CB 2.100 32.064 29.762 0.337 0.000 1.776 39 H HN 0.049 nan 8.280 nan 0.000 0.533 40 P HA 0.004 nan 4.420 nan 0.000 0.267 40 P C -0.835 176.479 177.300 0.023 0.000 1.205 40 P CA -0.199 62.924 63.100 0.039 0.000 0.765 40 P CB 0.515 32.228 31.700 0.023 0.000 0.828 41 L N 5.471 126.623 121.223 -0.118 0.000 2.264 41 L HA 0.306 4.646 4.340 0.000 0.000 0.289 41 L C 0.032 176.813 176.870 -0.149 0.000 1.044 41 L CA 0.094 54.782 54.840 -0.252 0.000 0.807 41 L CB 0.370 42.058 42.059 -0.619 0.000 1.192 41 L HN 0.242 nan 8.230 nan 0.000 0.425 42 I N 5.737 126.251 120.570 -0.094 0.000 2.330 42 I HA 0.570 4.740 4.170 0.000 0.000 0.289 42 I C 0.082 176.159 176.117 -0.067 0.000 1.001 42 I CA -0.292 60.925 61.300 -0.138 0.000 1.193 42 I CB 0.722 38.509 38.000 -0.356 0.000 1.345 42 I HN 0.736 nan 8.210 nan 0.000 0.461 43 M N 3.824 123.410 119.600 -0.024 0.000 2.880 43 M HA 0.802 5.282 4.480 0.000 0.000 0.269 43 M C -0.254 176.053 176.300 0.012 0.000 1.248 43 M CA -0.726 54.581 55.300 0.012 0.000 0.821 43 M CB 1.880 34.548 32.600 0.112 0.000 1.650 43 M HN 0.354 nan 8.290 nan 0.000 0.479 44 G N 0.316 109.120 108.800 0.006 0.000 2.508 44 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 44 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 44 G C 0.268 175.171 174.900 0.006 0.000 1.389 44 G CA -0.304 44.787 45.100 -0.016 0.000 1.050 44 G HN 0.978 nan 8.290 nan 0.000 0.522 45 R N -1.178 119.283 120.500 -0.066 0.000 2.312 45 R HA 0.246 4.586 4.340 0.000 0.000 0.205 45 R C 1.295 177.641 176.300 0.077 0.000 0.904 45 R CA 0.068 56.168 56.100 0.000 0.000 1.052 45 R CB 0.117 30.220 30.300 -0.329 0.000 1.014 45 R HN 0.187 nan 8.270 nan 0.000 0.503 46 K N 0.996 121.403 120.400 0.012 0.000 2.211 46 K HA 0.002 4.322 4.320 0.000 0.000 0.201 46 K C 1.182 177.795 176.600 0.023 0.000 1.052 46 K CA 0.871 57.164 56.287 0.011 0.000 0.973 46 K CB -0.160 32.332 32.500 -0.012 0.000 0.766 46 K HN 0.173 nan 8.250 nan 0.000 0.466 47 N N 0.338 119.063 118.700 0.041 0.000 2.354 47 N HA -0.142 4.598 4.740 0.000 0.000 0.179 47 N C 1.599 177.172 175.510 0.105 0.000 1.021 47 N CA 0.682 53.763 53.050 0.052 0.000 0.887 47 N CB -0.018 38.501 38.487 0.053 0.000 0.974 47 N HN 0.162 nan 8.380 nan 0.000 0.437 48 Y N 0.897 121.206 120.300 0.015 0.000 2.206 48 Y HA 0.053 4.603 4.550 0.000 0.000 0.292 48 Y C 2.443 178.358 175.900 0.026 0.000 1.123 48 Y CA 2.214 60.335 58.100 0.035 0.000 1.142 48 Y CB -0.766 37.724 38.460 0.050 0.000 1.006 48 Y HN 0.191 nan 8.280 nan 0.000 0.518 49 E N 0.773 120.982 120.200 0.015 0.000 2.267 49 E HA -0.120 4.230 4.350 0.000 0.000 0.197 49 E C 2.035 178.563 176.600 -0.121 0.000 0.998 49 E CA 1.483 57.840 56.400 -0.072 0.000 0.830 49 E CB -1.117 28.596 29.700 0.020 0.000 0.751 49 E HN 0.711 nan 8.360 nan 0.000 0.491 50 A N 0.047 122.809 122.820 -0.097 0.000 1.850 50 A HA 0.230 4.550 4.320 0.000 0.000 0.212 50 A C 2.373 179.878 177.584 -0.132 0.000 1.208 50 A CA 1.224 53.200 52.037 -0.103 0.000 0.609 50 A CB -0.209 18.744 19.000 -0.078 0.000 0.860 50 A HN 0.392 nan 8.150 nan 0.000 0.448 51 I N -0.721 119.774 120.570 -0.125 0.000 2.091 51 I HA -0.083 4.088 4.170 0.000 0.000 0.239 51 I C 2.197 178.199 176.117 -0.192 0.000 1.061 51 I CA 2.297 63.525 61.300 -0.120 0.000 1.317 51 I CB -0.435 37.537 38.000 -0.047 0.000 1.031 51 I HN 0.592 nan 8.210 nan 0.000 0.401 52 G N -0.575 108.012 108.800 -0.355 0.000 2.253 52 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 52 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 52 G C 0.292 174.946 174.900 -0.409 0.000 0.997 52 G CA 0.055 44.945 45.100 -0.350 0.000 0.640 52 G HN 0.558 nan 8.290 nan 0.000 0.496 53 R N -1.146 119.125 120.500 -0.381 0.000 2.728 53 R HA 0.650 4.990 4.340 0.000 0.000 0.274 53 R C -3.540 172.814 176.300 0.091 0.000 1.030 53 R CA -1.920 54.104 56.100 -0.126 0.000 0.876 53 R CB -0.445 29.830 30.300 -0.042 0.000 1.259 53 R HN 0.034 nan 8.270 nan 0.000 0.468 54 P HA 0.194 nan 4.420 nan 0.000 0.274 54 P C -0.591 176.752 177.300 0.071 0.000 1.291 54 P CA -0.202 63.007 63.100 0.183 0.000 0.815 54 P CB 0.321 32.096 31.700 0.125 0.000 0.897 55 L N 6.701 127.952 121.223 0.046 0.000 2.638 55 L HA 0.110 4.450 4.340 0.000 0.000 0.273 55 L C -1.783 175.070 176.870 -0.028 0.000 1.147 55 L CA -1.546 53.293 54.840 -0.002 0.000 0.941 55 L CB -0.428 41.614 42.059 -0.029 0.000 1.251 55 L HN 0.181 nan 8.230 nan 0.000 0.479 56 P HA 0.111 nan 4.420 nan 0.000 0.269 56 P C 0.810 178.084 177.300 -0.044 0.000 1.209 56 P CA 0.286 63.370 63.100 -0.026 0.000 0.776 56 P CB 0.956 32.645 31.700 -0.018 0.000 0.876 57 G N 1.197 109.969 108.800 -0.046 0.000 2.176 57 G HA2 -0.200 3.761 3.960 0.000 0.000 0.232 57 G HA3 -0.200 3.761 3.960 0.000 0.000 0.232 57 G C 0.012 174.871 174.900 -0.068 0.000 0.986 57 G CA -0.428 44.639 45.100 -0.054 0.000 0.643 57 G HN 0.607 nan 8.290 nan 0.000 0.522 58 R N -0.720 119.737 120.500 -0.071 0.000 2.626 58 R HA 0.519 4.859 4.340 0.000 0.000 0.274 58 R C -0.173 176.085 176.300 -0.070 0.000 1.031 58 R CA -1.069 54.984 56.100 -0.078 0.000 0.898 58 R CB 1.153 31.388 30.300 -0.110 0.000 1.222 58 R HN 0.181 nan 8.270 nan 0.000 0.455 59 R N 1.853 122.318 120.500 -0.057 0.000 2.446 59 R HA 0.046 4.386 4.340 0.000 0.000 0.325 59 R C -0.396 175.864 176.300 -0.067 0.000 0.997 59 R CA 0.231 56.301 56.100 -0.051 0.000 1.010 59 R CB -0.050 30.228 30.300 -0.038 0.000 0.946 59 R HN 0.395 nan 8.270 nan 0.000 0.422 60 N N 5.072 123.733 118.700 -0.065 0.000 2.482 60 N HA 0.118 4.859 4.740 0.000 0.000 0.242 60 N C -0.229 175.239 175.510 -0.069 0.000 1.100 60 N CA 0.135 53.142 53.050 -0.072 0.000 0.946 60 N CB 0.901 39.363 38.487 -0.041 0.000 1.227 60 N HN 0.336 nan 8.380 nan 0.000 0.508 61 I N 3.171 123.698 120.570 -0.072 0.000 2.392 61 I HA 0.432 4.602 4.170 0.000 0.000 0.295 61 I C 0.213 176.298 176.117 -0.053 0.000 0.985 61 I CA -0.623 60.640 61.300 -0.061 0.000 1.221 61 I CB 1.323 39.284 38.000 -0.066 0.000 1.366 61 I HN 0.181 nan 8.210 nan 0.000 0.467 62 I N 5.807 126.358 120.570 -0.033 0.000 2.498 62 I HA 0.343 4.513 4.170 0.000 0.000 0.290 62 I C -0.719 175.405 176.117 0.011 0.000 1.032 62 I CA -0.888 60.402 61.300 -0.018 0.000 1.073 62 I CB 2.380 40.363 38.000 -0.028 0.000 1.251 62 I HN 0.162 nan 8.210 nan 0.000 0.426 63 V N 4.101 124.021 119.914 0.010 0.000 2.328 63 V HA 0.550 4.670 4.120 0.000 0.000 0.278 63 V C -0.045 176.048 176.094 -0.002 0.000 1.021 63 V CA -0.342 61.982 62.300 0.040 0.000 0.838 63 V CB 1.159 33.033 31.823 0.086 0.000 0.999 63 V HN 0.824 nan 8.190 nan 0.000 0.447 64 T N 3.342 117.910 114.554 0.024 0.000 2.933 64 T HA 0.568 4.918 4.350 0.000 0.000 0.305 64 T C 0.664 175.343 174.700 -0.035 0.000 1.092 64 T CA 0.181 62.242 62.100 -0.065 0.000 1.008 64 T CB 1.860 70.588 68.868 -0.233 0.000 1.102 64 T HN 0.774 nan 8.240 nan 0.000 0.469 65 R N 2.669 123.125 120.500 -0.073 0.000 2.323 65 R HA 0.228 4.568 4.340 0.000 0.000 0.198 65 R C 0.707 176.897 176.300 -0.182 0.000 0.988 65 R CA 0.499 56.546 56.100 -0.088 0.000 1.041 65 R CB -1.219 29.052 30.300 -0.050 0.000 0.926 65 R HN 0.637 nan 8.270 nan 0.000 0.476 66 N N 1.978 120.550 118.700 -0.212 0.000 2.508 66 N HA -0.030 4.710 4.740 0.000 0.000 0.253 66 N C 0.760 176.034 175.510 -0.393 0.000 1.145 66 N CA 0.022 52.944 53.050 -0.212 0.000 0.973 66 N CB 0.719 39.131 38.487 -0.124 0.000 1.305 66 N HN 0.696 nan 8.380 nan 0.000 0.506 67 E N 0.790 120.708 120.200 -0.469 0.000 2.515 67 E HA -0.023 4.327 4.350 0.000 0.000 0.201 67 E C 0.874 177.325 176.600 -0.249 0.000 1.071 67 E CA 0.465 56.489 56.400 -0.628 0.000 0.880 67 E CB 0.082 29.607 29.700 -0.292 0.000 0.828 67 E HN 0.468 nan 8.360 nan 0.000 0.540 68 G N 0.334 109.032 108.800 -0.169 0.000 3.651 68 G HA2 0.028 3.989 3.960 0.000 0.000 0.279 68 G HA3 0.028 3.989 3.960 0.000 0.000 0.279 68 G C -0.896 173.943 174.900 -0.102 0.000 1.024 68 G CA -0.503 44.558 45.100 -0.066 0.000 0.813 68 G HN 0.280 nan 8.290 nan 0.000 0.518 69 Y N 1.414 121.501 120.300 -0.355 0.000 2.308 69 Y HA 0.646 5.196 4.550 0.000 0.000 0.329 69 Y C -0.551 175.013 175.900 -0.561 0.000 1.111 69 Y CA -0.925 56.996 58.100 -0.299 0.000 1.179 69 Y CB 0.864 39.208 38.460 -0.193 0.000 1.201 69 Y HN 0.234 nan 8.280 nan 0.000 0.483 70 H N 3.316 121.904 119.070 -0.804 0.000 2.974 70 H HA 0.623 5.179 4.556 0.000 0.000 0.366 70 H C -1.566 173.318 175.328 -0.741 0.000 1.155 70 H CA -0.959 54.709 56.048 -0.634 0.000 1.186 70 H CB 2.091 31.692 29.762 -0.268 0.000 1.799 70 H HN 0.594 nan 8.280 nan 0.000 0.541 71 V N 1.802 121.479 119.914 -0.395 0.000 2.808 71 V HA 0.384 4.505 4.120 0.000 0.000 0.308 71 V C -0.824 175.194 176.094 -0.127 0.000 1.099 71 V CA -0.730 61.414 62.300 -0.260 0.000 0.920 71 V CB 1.976 33.624 31.823 -0.293 0.000 1.014 71 V HN 0.828 nan 8.190 nan 0.000 0.425 72 E N 4.055 124.218 120.200 -0.061 0.000 2.384 72 E HA 0.532 4.882 4.350 0.000 0.000 0.266 72 E C 0.944 177.535 176.600 -0.014 0.000 1.012 72 E CA 1.582 57.963 56.400 -0.032 0.000 0.901 72 E CB 0.888 30.580 29.700 -0.013 0.000 0.967 72 E HN 1.735 nan 8.360 nan 0.000 0.435 73 G N 2.319 111.107 108.800 -0.020 0.000 2.132 73 G HA2 -0.232 3.728 3.960 0.000 0.000 0.228 73 G HA3 -0.232 3.728 3.960 0.000 0.000 0.228 73 G C 0.039 174.924 174.900 -0.025 0.000 1.000 73 G CA -0.097 44.998 45.100 -0.009 0.000 0.693 73 G HN 0.613 nan 8.290 nan 0.000 0.515 74 C N -1.210 118.059 119.300 -0.052 0.000 3.335 74 C HA 0.843 5.303 4.460 0.000 0.000 0.356 74 C C -0.244 174.715 174.990 -0.051 0.000 1.570 74 C CA -1.068 57.908 59.018 -0.071 0.000 1.271 74 C CB 1.848 29.497 27.740 -0.151 0.000 1.873 74 C HN 0.564 nan 8.230 nan 0.000 0.439 75 E N -0.100 120.071 120.200 -0.048 0.000 2.343 75 E HA 0.679 5.030 4.350 0.000 0.000 0.270 75 E C -1.748 174.845 176.600 -0.012 0.000 0.895 75 E CA -0.558 55.828 56.400 -0.024 0.000 0.767 75 E CB 2.187 31.869 29.700 -0.030 0.000 1.248 75 E HN 0.354 nan 8.360 nan 0.000 0.440 76 V N 1.139 121.057 119.914 0.007 0.000 2.448 76 V HA 0.747 4.867 4.120 0.000 0.000 0.295 76 V C -0.604 175.432 176.094 -0.097 0.000 1.025 76 V CA -0.681 61.640 62.300 0.035 0.000 0.859 76 V CB 1.393 33.298 31.823 0.136 0.000 0.988 76 V HN 0.786 nan 8.190 nan 0.000 0.431 77 A N 2.596 125.365 122.820 -0.084 0.000 2.371 77 A HA 0.764 5.084 4.320 0.000 0.000 0.311 77 A C -0.083 177.470 177.584 -0.052 0.000 1.068 77 A CA -0.520 51.395 52.037 -0.202 0.000 0.744 77 A CB 0.985 19.928 19.000 -0.095 0.000 1.239 77 A HN 0.908 nan 8.150 nan 0.000 0.435 78 H N 0.606 119.673 119.070 -0.005 0.000 2.705 78 H HA 0.309 4.865 4.556 0.000 0.000 0.269 78 H C 0.064 175.382 175.328 -0.017 0.000 0.998 78 H CA 0.382 56.422 56.048 -0.014 0.000 1.193 78 H CB 0.531 30.286 29.762 -0.012 0.000 1.485 78 H HN 0.428 nan 8.280 nan 0.000 0.521 79 S N -0.392 115.331 115.700 0.038 0.000 2.599 79 S HA 0.279 4.749 4.470 0.000 0.000 0.294 79 S C 1.315 175.880 174.600 -0.058 0.000 1.094 79 S CA -0.604 57.595 58.200 -0.001 0.000 0.931 79 S CB 3.137 66.341 63.200 0.008 0.000 1.093 79 S HN -0.118 nan 8.310 nan 0.000 0.488 80 V N 2.219 122.047 119.914 -0.144 0.000 2.255 80 V HA -0.230 3.890 4.120 0.000 0.000 0.247 80 V C 2.515 178.466 176.094 -0.238 0.000 1.051 80 V CA 2.603 64.692 62.300 -0.351 0.000 1.018 80 V CB -0.813 30.733 31.823 -0.463 0.000 0.641 80 V HN 1.023 nan 8.190 nan 0.000 0.445 81 E N 0.141 120.332 120.200 -0.014 0.000 2.160 81 E HA -0.315 4.035 4.350 0.000 0.000 0.195 81 E C 2.035 178.680 176.600 0.075 0.000 0.991 81 E CA 1.833 58.314 56.400 0.134 0.000 0.810 81 E CB -0.421 29.341 29.700 0.104 0.000 0.742 81 E HN 0.747 nan 8.360 nan 0.000 0.466 82 E N 0.637 120.836 120.200 -0.001 0.000 2.208 82 E HA -0.107 4.243 4.350 0.000 0.000 0.193 82 E C 1.904 178.483 176.600 -0.035 0.000 0.988 82 E CA 0.750 57.136 56.400 -0.024 0.000 0.828 82 E CB 0.271 29.927 29.700 -0.075 0.000 0.763 82 E HN 0.211 nan 8.360 nan 0.000 0.478 83 V N 0.331 120.206 119.914 -0.065 0.000 2.302 83 V HA -0.185 3.935 4.120 0.000 0.000 0.243 83 V C 1.789 177.863 176.094 -0.034 0.000 1.036 83 V CA 1.348 63.598 62.300 -0.084 0.000 1.020 83 V CB -0.523 31.227 31.823 -0.122 0.000 0.657 83 V HN 0.290 nan 8.190 nan 0.000 0.453 84 F N 1.108 121.096 119.950 0.062 0.000 2.120 84 F HA -0.233 4.294 4.527 0.000 0.000 0.300 84 F C 2.473 178.275 175.800 0.004 0.000 1.095 84 F CA 1.936 59.949 58.000 0.021 0.000 1.249 84 F CB -0.916 38.069 39.000 -0.025 0.000 0.995 84 F HN 0.283 nan 8.300 nan 0.000 0.480 85 E N 0.820 121.127 120.200 0.179 0.000 2.058 85 E HA -0.191 4.159 4.350 0.000 0.000 0.194 85 E C 2.003 178.638 176.600 0.058 0.000 0.997 85 E CA 1.579 58.034 56.400 0.092 0.000 0.801 85 E CB -0.603 29.129 29.700 0.055 0.000 0.746 85 E HN 0.440 nan 8.360 nan 0.000 0.450 86 L N -0.331 120.914 121.223 0.037 0.000 1.973 86 L HA -0.145 4.196 4.340 0.000 0.000 0.208 86 L C 2.295 179.185 176.870 0.032 0.000 1.073 86 L CA 1.336 56.186 54.840 0.016 0.000 0.746 86 L CB -0.605 41.448 42.059 -0.010 0.000 0.891 86 L HN 0.215 nan 8.230 nan 0.000 0.433 87 C N 0.597 119.926 119.300 0.049 0.000 2.477 87 C HA -0.027 4.433 4.460 0.000 0.000 0.321 87 C C 2.477 177.520 174.990 0.089 0.000 1.369 87 C CA -0.290 58.766 59.018 0.064 0.000 1.607 87 C CB -1.927 25.854 27.740 0.069 0.000 1.632 87 C HN 0.425 nan 8.230 nan 0.000 0.597 88 K N 1.984 122.432 120.400 0.080 0.000 2.113 88 K HA -0.185 4.135 4.320 0.000 0.000 0.208 88 K C 0.913 177.542 176.600 0.049 0.000 1.047 88 K CA 1.592 57.921 56.287 0.069 0.000 0.928 88 K CB -0.100 32.431 32.500 0.051 0.000 0.716 88 K HN 0.460 nan 8.250 nan 0.000 0.446 89 N N 1.529 120.252 118.700 0.038 0.000 2.376 89 N HA 0.062 4.802 4.740 0.000 0.000 0.249 89 N C -0.769 174.760 175.510 0.030 0.000 1.140 89 N CA 0.182 53.248 53.050 0.028 0.000 0.870 89 N CB 0.630 39.126 38.487 0.016 0.000 1.124 89 N HN 0.267 nan 8.380 nan 0.000 0.505 90 E N 0.171 120.400 120.200 0.048 0.000 2.232 90 E HA 0.203 4.553 4.350 0.000 0.000 0.265 90 E C 0.311 176.956 176.600 0.075 0.000 1.001 90 E CA -0.269 56.169 56.400 0.062 0.000 0.870 90 E CB 1.372 31.122 29.700 0.084 0.000 1.175 90 E HN 0.038 nan 8.360 nan 0.000 0.407 91 E N 0.364 120.626 120.200 0.103 0.000 2.415 91 E HA 0.083 4.433 4.350 0.000 0.000 0.197 91 E C -0.148 176.511 176.600 0.100 0.000 1.007 91 E CA 0.314 56.774 56.400 0.100 0.000 0.890 91 E CB 0.734 30.503 29.700 0.115 0.000 0.891 91 E HN 0.396 nan 8.360 nan 0.000 0.496 92 E N 0.377 120.658 120.200 0.135 0.000 2.537 92 E HA 0.246 4.596 4.350 0.000 0.000 0.301 92 E C -1.370 175.228 176.600 -0.005 0.000 0.990 92 E CA -0.421 55.980 56.400 0.003 0.000 0.828 92 E CB 0.922 30.533 29.700 -0.148 0.000 1.243 92 E HN 0.109 nan 8.360 nan 0.000 0.414 93 I N -0.446 120.047 120.570 -0.128 0.000 3.023 93 I HA 0.693 4.863 4.170 0.000 0.000 0.312 93 I C -1.266 174.656 176.117 -0.326 0.000 1.056 93 I CA -1.089 60.163 61.300 -0.079 0.000 1.033 93 I CB 1.664 39.663 38.000 -0.001 0.000 1.233 93 I HN 0.361 nan 8.210 nan 0.000 0.462 94 F N 3.810 123.783 119.950 0.038 0.000 2.445 94 F HA 0.460 4.987 4.527 0.000 0.000 0.348 94 F C -0.175 175.693 175.800 0.113 0.000 1.125 94 F CA -0.850 57.224 58.000 0.123 0.000 0.983 94 F CB 1.521 40.587 39.000 0.109 0.000 1.198 94 F HN 0.175 nan 8.300 nan 0.000 0.436 95 I N 4.413 125.138 120.570 0.258 0.000 2.576 95 I HA -0.101 4.069 4.170 0.000 0.000 0.288 95 I C 0.741 177.031 176.117 0.287 0.000 1.126 95 I CA 0.424 61.776 61.300 0.086 0.000 1.362 95 I CB -0.684 37.301 38.000 -0.024 0.000 1.419 95 I HN 0.616 nan 8.210 nan 0.000 0.533 96 F N 4.790 124.720 119.950 -0.033 0.000 2.220 96 F HA 0.363 4.890 4.527 0.000 0.000 0.290 96 F C 1.379 177.172 175.800 -0.013 0.000 1.080 96 F CA 0.378 58.405 58.000 0.045 0.000 1.318 96 F CB 0.299 39.312 39.000 0.022 0.000 1.063 96 F HN 0.490 nan 8.300 nan 0.000 0.498 97 G N -2.187 106.525 108.800 -0.146 0.000 2.601 97 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 97 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 97 G C -0.851 173.839 174.900 -0.348 0.000 1.456 97 G CA -0.093 44.852 45.100 -0.258 0.000 0.804 97 G HN 0.655 nan 8.290 nan 0.000 0.499 98 G N -1.166 107.500 108.800 -0.224 0.000 3.017 98 G HA2 0.405 4.365 3.960 0.000 0.000 0.680 98 G HA3 0.405 4.365 3.960 0.000 0.000 0.680 98 G C 0.896 175.745 174.900 -0.085 0.000 1.179 98 G CA 0.746 45.768 45.100 -0.129 0.000 1.142 98 G HN 2.114 nan 8.290 nan 0.000 0.489 99 A N 1.436 124.333 122.820 0.128 0.000 2.042 99 A HA -0.138 4.182 4.320 0.000 0.000 0.222 99 A C 2.345 180.029 177.584 0.168 0.000 1.167 99 A CA 2.448 54.640 52.037 0.259 0.000 0.649 99 A CB -0.131 19.005 19.000 0.227 0.000 0.809 99 A HN 0.742 nan 8.150 nan 0.000 0.457 100 Q N -0.854 118.995 119.800 0.082 0.000 2.204 100 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 100 Q C 2.039 178.074 176.000 0.058 0.000 0.946 100 Q CA 0.559 56.400 55.803 0.063 0.000 0.859 100 Q CB -0.433 28.326 28.738 0.036 0.000 0.946 100 Q HN 0.598 nan 8.270 nan 0.000 0.474 101 I N 0.582 121.152 120.570 0.001 0.000 2.264 101 I HA -0.255 3.916 4.170 0.000 0.000 0.248 101 I C 2.054 178.226 176.117 0.092 0.000 1.111 101 I CA 1.376 62.684 61.300 0.013 0.000 1.382 101 I CB -1.179 36.746 38.000 -0.126 0.000 1.060 101 I HN 0.115 nan 8.210 nan 0.000 0.418 102 Y N 1.364 121.711 120.300 0.078 0.000 2.293 102 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 102 Y C 2.397 178.393 175.900 0.160 0.000 1.137 102 Y CA 0.903 58.988 58.100 -0.025 0.000 1.202 102 Y CB -0.718 37.688 38.460 -0.091 0.000 0.990 102 Y HN 0.259 nan 8.280 nan 0.000 0.537 103 D N -0.309 120.248 120.400 0.261 0.000 2.144 103 D HA -0.122 4.518 4.640 0.000 0.000 0.200 103 D C 2.273 178.675 176.300 0.170 0.000 0.978 103 D CA 0.945 55.059 54.000 0.190 0.000 0.833 103 D CB -0.438 40.426 40.800 0.107 0.000 0.961 103 D HN 0.298 nan 8.370 nan 0.000 0.470 104 L N -0.732 120.564 121.223 0.122 0.000 2.131 104 L HA -0.109 4.231 4.340 0.000 0.000 0.210 104 L C 1.336 178.172 176.870 -0.057 0.000 1.092 104 L CA 0.901 55.718 54.840 -0.039 0.000 0.759 104 L CB -0.197 41.750 42.059 -0.187 0.000 0.903 104 L HN -0.040 nan 8.230 nan 0.000 0.435 105 F N -1.636 118.549 119.950 0.391 0.000 2.668 105 F HA 0.108 4.635 4.527 0.000 0.000 0.301 105 F C 1.448 177.708 175.800 0.767 0.000 1.106 105 F CA -0.273 58.103 58.000 0.628 0.000 1.289 105 F CB 0.225 39.542 39.000 0.528 0.000 1.006 105 F HN -0.114 nan 8.300 nan 0.000 0.535 106 L N 1.935 123.562 121.223 0.673 0.000 2.141 106 L HA 0.048 4.388 4.340 0.000 0.000 0.209 106 L C -0.777 176.215 176.870 0.203 0.000 1.094 106 L CA 1.906 57.053 54.840 0.511 0.000 0.763 106 L CB -1.285 40.974 42.059 0.332 0.000 0.908 106 L HN -0.111 nan 8.230 nan 0.000 0.437 107 P HA -0.060 nan 4.420 nan 0.000 0.233 107 P C 0.125 177.161 177.300 -0.441 0.000 1.167 107 P CA 1.322 64.195 63.100 -0.379 0.000 0.770 107 P CB -0.004 31.228 31.700 -0.781 0.000 0.837 108 Y N -2.782 117.673 120.300 0.259 0.000 2.471 108 Y HA 0.211 4.761 4.550 0.000 0.000 0.249 108 Y C 1.042 177.075 175.900 0.221 0.000 1.116 108 Y CA -0.643 57.602 58.100 0.242 0.000 1.240 108 Y CB -0.186 38.531 38.460 0.429 0.000 1.251 108 Y HN -0.294 nan 8.280 nan 0.000 0.527 109 V N 2.422 122.521 119.914 0.308 0.000 2.655 109 V HA -0.007 4.113 4.120 0.000 0.000 0.300 109 V C 0.399 176.580 176.094 0.145 0.000 1.044 109 V CA 0.934 63.332 62.300 0.163 0.000 1.095 109 V CB 0.969 32.560 31.823 -0.386 0.000 0.952 109 V HN 0.371 nan 8.190 nan 0.000 0.485 110 D N 4.316 124.832 120.400 0.193 0.000 2.470 110 D HA 0.185 4.826 4.640 0.000 0.000 0.238 110 D C 0.385 176.890 176.300 0.342 0.000 1.054 110 D CA 0.266 54.346 54.000 0.133 0.000 0.896 110 D CB 0.870 41.730 40.800 0.099 0.000 1.118 110 D HN 0.550 nan 8.370 nan 0.000 0.497 111 K N 0.612 121.257 120.400 0.409 0.000 2.482 111 K HA 0.539 4.859 4.320 0.000 0.000 0.257 111 K C -1.666 175.024 176.600 0.149 0.000 0.969 111 K CA -0.550 55.958 56.287 0.368 0.000 0.842 111 K CB 2.193 34.796 32.500 0.171 0.000 1.359 111 K HN -0.144 nan 8.250 nan 0.000 0.441 112 L N 3.145 124.328 121.223 -0.067 0.000 2.362 112 L HA 0.442 4.782 4.340 0.000 0.000 0.275 112 L C -1.319 175.485 176.870 -0.111 0.000 0.998 112 L CA -0.877 53.910 54.840 -0.089 0.000 0.820 112 L CB 1.523 43.401 42.059 -0.301 0.000 1.270 112 L HN 0.637 nan 8.230 nan 0.000 0.415 113 Y N 4.059 124.501 120.300 0.236 0.000 2.837 113 Y HA 0.471 5.021 4.550 0.000 0.000 0.356 113 Y C -0.128 175.895 175.900 0.204 0.000 1.035 113 Y CA -0.340 57.924 58.100 0.272 0.000 1.165 113 Y CB 0.688 39.366 38.460 0.363 0.000 1.147 113 Y HN 0.365 nan 8.280 nan 0.000 0.628 114 I N 2.082 122.799 120.570 0.246 0.000 2.330 114 I HA 0.272 4.442 4.170 0.000 0.000 0.289 114 I C 0.075 176.300 176.117 0.180 0.000 1.001 114 I CA -0.406 60.966 61.300 0.121 0.000 1.193 114 I CB 1.400 39.428 38.000 0.047 0.000 1.345 114 I HN 0.325 nan 8.210 nan 0.000 0.461 115 T N 6.338 120.955 114.554 0.106 0.000 2.889 115 T HA 0.342 4.692 4.350 0.000 0.000 0.291 115 T C -0.113 174.561 174.700 -0.042 0.000 0.995 115 T CA -0.552 61.581 62.100 0.055 0.000 1.092 115 T CB 0.754 69.622 68.868 0.001 0.000 0.954 115 T HN 0.439 nan 8.240 nan 0.000 0.506 116 K N 2.819 123.204 120.400 -0.025 0.000 2.559 116 K HA 0.402 4.722 4.320 0.000 0.000 0.249 116 K C -1.069 175.411 176.600 -0.199 0.000 0.958 116 K CA -0.670 55.567 56.287 -0.083 0.000 0.901 116 K CB 1.268 33.783 32.500 0.026 0.000 1.124 116 K HN 0.358 nan 8.250 nan 0.000 0.437 117 I N 3.481 123.883 120.570 -0.280 0.000 2.396 117 I HA 0.014 4.184 4.170 0.000 0.000 0.289 117 I C 0.811 176.911 176.117 -0.028 0.000 1.056 117 I CA -0.257 60.903 61.300 -0.233 0.000 1.365 117 I CB 0.314 38.061 38.000 -0.422 0.000 1.407 117 I HN 0.487 nan 8.210 nan 0.000 0.509 118 H N 6.002 125.136 119.070 0.107 0.000 3.262 118 H HA 0.157 4.713 4.556 0.000 0.000 0.270 118 H C -0.181 175.196 175.328 0.083 0.000 1.431 118 H CA 0.361 56.458 56.048 0.082 0.000 1.237 118 H CB -0.879 28.956 29.762 0.122 0.000 1.443 118 H HN 0.461 nan 8.280 nan 0.000 0.609 119 H N -0.459 118.568 119.070 -0.073 0.000 2.980 119 H HA 0.547 5.103 4.556 0.000 0.000 0.367 119 H C -1.055 173.938 175.328 -0.558 0.000 1.206 119 H CA -0.769 55.061 56.048 -0.364 0.000 1.126 119 H CB 2.196 31.579 29.762 -0.630 0.000 1.838 119 H HN 0.160 nan 8.280 nan 0.000 0.552 120 A N 4.428 126.588 122.820 -1.100 0.000 2.801 120 A HA 0.409 4.729 4.320 0.000 0.000 0.344 120 A C -1.004 176.289 177.584 -0.485 0.000 1.322 120 A CA -0.530 51.151 52.037 -0.593 0.000 0.913 120 A CB -0.970 17.806 19.000 -0.373 0.000 1.140 120 A HN 0.370 nan 8.150 nan 0.000 0.487 121 F N 0.126 120.123 119.950 0.078 0.000 2.370 121 F HA 0.486 5.013 4.527 0.000 0.000 0.319 121 F C 0.936 176.776 175.800 0.066 0.000 1.129 121 F CA -0.555 57.530 58.000 0.142 0.000 1.109 121 F CB 0.798 39.913 39.000 0.191 0.000 1.262 121 F HN 0.508 nan 8.300 nan 0.000 0.534 122 E N 0.340 120.701 120.200 0.268 0.000 2.200 122 E HA 0.572 4.922 4.350 0.000 0.000 0.283 122 E C -0.409 176.245 176.600 0.090 0.000 1.015 122 E CA -0.265 56.227 56.400 0.152 0.000 0.819 122 E CB 1.033 30.806 29.700 0.122 0.000 1.081 122 E HN 0.729 nan 8.360 nan 0.000 0.397 123 G N 2.726 111.554 108.800 0.047 0.000 2.690 123 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 123 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 123 G C -0.680 174.263 174.900 0.071 0.000 1.399 123 G CA -0.387 44.683 45.100 -0.051 0.000 0.890 123 G HN 0.615 nan 8.290 nan 0.000 0.485 124 D N -1.919 118.528 120.400 0.079 0.000 2.474 124 D HA 0.139 4.779 4.640 0.000 0.000 0.213 124 D C 1.019 177.485 176.300 0.278 0.000 1.120 124 D CA 0.539 54.672 54.000 0.222 0.000 0.836 124 D CB 0.642 41.513 40.800 0.118 0.000 1.019 124 D HN 0.537 nan 8.370 nan 0.000 0.507 125 T N -2.074 112.562 114.554 0.136 0.000 2.823 125 T HA 0.658 5.008 4.350 0.000 0.000 0.279 125 T C -0.669 174.096 174.700 0.110 0.000 0.998 125 T CA -0.742 61.469 62.100 0.185 0.000 0.994 125 T CB 1.245 70.159 68.868 0.076 0.000 0.960 125 T HN -0.068 nan 8.240 nan 0.000 0.448 126 F N 1.025 121.060 119.950 0.141 0.000 2.679 126 F HA 0.731 5.258 4.527 0.000 0.000 0.341 126 F C -0.699 175.261 175.800 0.267 0.000 1.095 126 F CA -1.883 56.228 58.000 0.185 0.000 1.004 126 F CB 1.654 40.733 39.000 0.132 0.000 1.388 126 F HN 0.672 nan 8.300 nan 0.000 0.505 127 F N 3.499 123.627 119.950 0.296 0.000 2.426 127 F HA 0.619 5.146 4.527 0.000 0.000 0.348 127 F C -2.527 173.363 175.800 0.149 0.000 1.124 127 F CA -3.167 54.933 58.000 0.166 0.000 1.008 127 F CB 0.927 39.957 39.000 0.049 0.000 1.139 127 F HN 0.110 nan 8.300 nan 0.000 0.452 128 P HA 0.032 nan 4.420 nan 0.000 0.267 128 P C -0.815 176.215 177.300 -0.451 0.000 1.201 128 P CA 0.171 63.060 63.100 -0.351 0.000 0.775 128 P CB 0.567 32.097 31.700 -0.283 0.000 0.854 129 E N 0.964 121.056 120.200 -0.179 0.000 2.351 129 E HA 0.490 4.840 4.350 0.000 0.000 0.255 129 E C 0.221 176.774 176.600 -0.080 0.000 1.188 129 E CA -0.239 56.103 56.400 -0.096 0.000 0.940 129 E CB 0.495 30.177 29.700 -0.030 0.000 1.094 129 E HN 0.375 nan 8.360 nan 0.000 0.474 130 M N -0.059 119.526 119.600 -0.024 0.000 3.695 130 M HA 0.203 4.683 4.480 0.000 0.000 0.327 130 M C -1.379 174.948 176.300 0.044 0.000 1.551 130 M CA -0.974 54.343 55.300 0.027 0.000 0.814 130 M CB 0.920 33.551 32.600 0.052 0.000 2.062 130 M HN 0.472 nan 8.290 nan 0.000 0.452 134 N N -0.620 118.127 118.700 0.078 0.000 2.563 134 N HA 0.530 5.270 4.740 0.000 0.000 0.288 134 N C -0.701 174.977 175.510 0.280 0.000 1.246 134 N CA -0.554 52.590 53.050 0.158 0.000 0.946 134 N CB 1.841 40.326 38.487 -0.004 0.000 1.213 134 N HN 0.300 nan 8.380 nan 0.000 0.578 135 W N 0.720 121.941 121.300 -0.131 0.000 4.344 135 W HA 0.417 5.077 4.660 0.000 0.000 0.348 135 W C 0.051 176.596 176.519 0.044 0.000 3.225 135 W CA 0.247 57.568 57.345 -0.039 0.000 1.427 135 W CB -0.300 29.146 29.460 -0.024 0.000 2.072 135 W HN 0.210 nan 8.180 nan 0.000 0.396 136 K N 1.080 121.762 120.400 0.470 0.000 2.592 136 K HA 0.098 4.418 4.320 0.000 0.000 0.265 136 K C -1.527 175.301 176.600 0.380 0.000 1.006 136 K CA -0.342 56.141 56.287 0.326 0.000 0.907 136 K CB 1.579 34.200 32.500 0.201 0.000 1.309 136 K HN 0.108 nan 8.250 nan 0.000 0.452 137 E N 3.581 123.972 120.200 0.319 0.000 2.180 137 E HA 0.069 4.419 4.350 0.000 0.000 0.283 137 E C 0.171 176.823 176.600 0.087 0.000 1.061 137 E CA -0.204 56.282 56.400 0.142 0.000 0.861 137 E CB 1.367 31.127 29.700 0.099 0.000 1.056 137 E HN 0.421 nan 8.360 nan 0.000 0.407 138 V N 6.260 126.211 119.914 0.062 0.000 3.125 138 V HA 0.309 4.429 4.120 0.000 0.000 0.249 138 V C -0.464 175.744 176.094 0.191 0.000 1.113 138 V CA 0.660 63.026 62.300 0.111 0.000 1.106 138 V CB -0.067 31.818 31.823 0.103 0.000 0.768 138 V HN 0.644 nan 8.190 nan 0.000 0.468 139 F N -0.875 119.042 119.950 -0.056 0.000 2.669 139 F HA 0.573 5.100 4.527 0.000 0.000 0.315 139 F C -1.479 174.283 175.800 -0.064 0.000 1.109 139 F CA -0.531 57.449 58.000 -0.033 0.000 1.028 139 F CB 1.437 40.435 39.000 -0.003 0.000 1.287 139 F HN -0.156 nan 8.300 nan 0.000 0.452 140 V N 4.636 123.973 119.914 -0.961 0.000 3.040 140 V HA 0.791 4.911 4.120 0.000 0.000 0.312 140 V C -1.780 173.655 176.094 -1.100 0.000 1.115 140 V CA -0.199 61.627 62.300 -0.790 0.000 0.998 140 V CB 2.090 33.701 31.823 -0.354 0.000 1.042 140 V HN 0.944 nan 8.190 nan 0.000 0.433 141 E N 3.691 123.529 120.200 -0.603 0.000 2.343 141 E HA 0.298 4.648 4.350 0.000 0.000 0.288 141 E C -1.286 175.043 176.600 -0.453 0.000 0.907 141 E CA -0.701 55.472 56.400 -0.378 0.000 0.792 141 E CB 1.677 31.372 29.700 -0.010 0.000 1.275 141 E HN 0.785 nan 8.360 nan 0.000 0.402 142 K N 2.837 122.875 120.400 -0.604 0.000 2.472 142 K HA 0.168 4.488 4.320 0.000 0.000 0.280 142 K C 0.336 176.442 176.600 -0.825 0.000 1.028 142 K CA 0.463 56.137 56.287 -1.023 0.000 1.045 142 K CB 0.455 32.423 32.500 -0.888 0.000 0.902 142 K HN 0.602 nan 8.250 nan 0.000 0.478 143 G N 2.703 110.751 108.800 -1.253 0.000 2.653 143 G HA2 0.165 4.125 3.960 0.000 0.000 0.265 143 G HA3 0.165 4.125 3.960 0.000 0.000 0.265 143 G C -0.920 173.449 174.900 -0.884 0.000 1.237 143 G CA -0.692 43.625 45.100 -1.305 0.000 0.946 143 G HN 0.569 nan 8.290 nan 0.000 0.522 144 L N 0.584 121.552 121.223 -0.426 0.000 2.268 144 L HA 0.412 4.753 4.340 0.000 0.000 0.289 144 L C 0.493 177.325 176.870 -0.063 0.000 1.064 144 L CA -0.323 54.419 54.840 -0.163 0.000 0.824 144 L CB 0.418 42.486 42.059 0.016 0.000 1.202 144 L HN 0.343 nan 8.230 nan 0.000 0.433 145 T N 4.483 118.964 114.554 -0.122 0.000 2.794 145 T HA 0.343 4.693 4.350 0.000 0.000 0.296 145 T C -0.321 174.381 174.700 0.004 0.000 0.949 145 T CA -0.173 61.923 62.100 -0.007 0.000 1.101 145 T CB 0.734 69.576 68.868 -0.044 0.000 0.905 145 T HN 0.595 nan 8.240 nan 0.000 0.516 146 D N 1.279 121.700 120.400 0.036 0.000 2.961 146 D HA 0.354 4.994 4.640 0.000 0.000 0.257 146 D C 0.947 177.250 176.300 0.006 0.000 1.211 146 D CA -0.603 53.411 54.000 0.022 0.000 1.066 146 D CB 0.947 41.774 40.800 0.045 0.000 1.291 146 D HN 0.413 nan 8.370 nan 0.000 0.629 147 E N -0.341 119.864 120.200 0.009 0.000 2.251 147 E HA 0.043 4.393 4.350 0.000 0.000 0.194 147 E C 0.750 177.357 176.600 0.012 0.000 0.964 147 E CA 0.511 56.911 56.400 -0.001 0.000 0.868 147 E CB 0.389 30.088 29.700 -0.001 0.000 0.828 147 E HN -0.090 nan 8.360 nan 0.000 0.481 148 K N 0.932 121.350 120.400 0.030 0.000 2.410 148 K HA 0.162 4.483 4.320 0.000 0.000 0.200 148 K C -0.600 176.045 176.600 0.075 0.000 1.023 148 K CA 0.066 56.380 56.287 0.046 0.000 1.149 148 K CB 0.134 32.660 32.500 0.043 0.000 0.859 148 K HN -0.059 nan 8.250 nan 0.000 0.514 149 N N 0.850 119.599 118.700 0.081 0.000 2.651 149 N HA 0.154 4.894 4.740 0.000 0.000 0.277 149 N C -2.711 172.868 175.510 0.114 0.000 1.787 149 N CA -0.971 52.165 53.050 0.142 0.000 0.818 149 N CB 1.615 40.218 38.487 0.193 0.000 1.316 149 N HN -0.041 nan 8.380 nan 0.000 0.503 150 P HA 0.131 nan 4.420 nan 0.000 0.261 150 P C -1.091 175.866 177.300 -0.572 0.000 1.650 150 P CA 0.504 63.462 63.100 -0.236 0.000 0.846 150 P CB -0.640 30.873 31.700 -0.310 0.000 1.758 151 Y N -2.473 117.893 120.300 0.110 0.000 2.482 151 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 151 Y C 0.462 176.509 175.900 0.245 0.000 1.091 151 Y CA -0.915 57.272 58.100 0.145 0.000 1.027 151 Y CB 1.478 40.022 38.460 0.141 0.000 1.306 151 Y HN -0.358 nan 8.280 nan 0.000 0.446 152 T N 3.820 118.575 114.554 0.334 0.000 2.817 152 T HA 0.589 4.939 4.350 0.000 0.000 0.293 152 T C -1.148 173.686 174.700 0.224 0.000 0.964 152 T CA 0.001 62.222 62.100 0.202 0.000 1.085 152 T CB -0.132 68.862 68.868 0.210 0.000 0.921 152 T HN 0.571 nan 8.240 nan 0.000 0.502 153 Y N 2.165 122.359 120.300 -0.177 0.000 2.725 153 Y HA 0.710 5.260 4.550 0.000 0.000 0.333 153 Y C -2.275 173.354 175.900 -0.453 0.000 1.242 153 Y CA -1.736 56.145 58.100 -0.366 0.000 1.059 153 Y CB 1.084 39.309 38.460 -0.391 0.000 1.306 153 Y HN 0.475 nan 8.280 nan 0.000 0.454 154 Y N 0.166 120.169 120.300 -0.495 0.000 2.433 154 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 154 Y C -1.457 174.069 175.900 -0.623 0.000 1.026 154 Y CA -1.612 56.115 58.100 -0.622 0.000 1.037 154 Y CB 1.615 39.790 38.460 -0.476 0.000 1.245 154 Y HN 0.591 nan 8.280 nan 0.000 0.443 155 Y N 3.374 123.448 120.300 -0.376 0.000 2.359 155 Y HA 0.354 4.904 4.550 0.000 0.000 0.334 155 Y C 0.327 175.940 175.900 -0.478 0.000 1.058 155 Y CA -0.119 57.764 58.100 -0.362 0.000 1.244 155 Y CB 0.515 38.681 38.460 -0.491 0.000 1.187 155 Y HN 0.460 nan 8.280 nan 0.000 0.510 156 H N 2.510 121.615 119.070 0.059 0.000 2.529 156 H HA 0.530 5.087 4.556 0.000 0.000 0.348 156 H C -1.157 174.036 175.328 -0.225 0.000 1.079 156 H CA -0.855 55.097 56.048 -0.159 0.000 1.198 156 H CB 2.130 31.768 29.762 -0.206 0.000 1.521 156 H HN 0.378 nan 8.280 nan 0.000 0.514 157 V N 4.292 124.050 119.914 -0.259 0.000 2.444 157 V HA 0.267 4.387 4.120 0.000 0.000 0.294 157 V C -0.944 174.895 176.094 -0.425 0.000 1.022 157 V CA -0.830 61.295 62.300 -0.292 0.000 0.850 157 V CB 0.827 32.563 31.823 -0.144 0.000 0.992 157 V HN 0.586 nan 8.190 nan 0.000 0.426 158 Y N 1.825 122.078 120.300 -0.077 0.000 2.509 158 Y HA 0.710 5.260 4.550 0.000 0.000 0.341 158 Y C 0.321 176.340 175.900 0.199 0.000 1.038 158 Y CA -0.929 57.196 58.100 0.041 0.000 1.089 158 Y CB 1.947 40.360 38.460 -0.078 0.000 1.241 158 Y HN 0.581 nan 8.280 nan 0.000 0.468 159 E N 1.286 121.792 120.200 0.509 0.000 2.275 159 E HA 0.309 4.659 4.350 0.000 0.000 0.270 159 E C -1.291 175.516 176.600 0.346 0.000 0.882 159 E CA -1.227 55.442 56.400 0.448 0.000 0.758 159 E CB 2.175 31.998 29.700 0.204 0.000 1.195 159 E HN 0.437 nan 8.360 nan 0.000 0.419 160 K N 1.680 122.067 120.400 -0.021 0.000 2.591 160 K HA -0.139 4.181 4.320 0.000 0.000 0.280 160 K C 0.099 176.614 176.600 -0.142 0.000 0.964 160 K CA 0.619 56.641 56.287 -0.442 0.000 1.014 160 K CB 0.284 32.383 32.500 -0.668 0.000 0.877 160 K HN 0.342 nan 8.250 nan 0.000 0.502 161 Q N 2.580 122.295 119.800 -0.142 0.000 2.235 161 Q HA 0.041 4.381 4.340 0.000 0.000 0.250 161 Q C -1.293 174.668 176.000 -0.064 0.000 0.909 161 Q CA -0.227 55.549 55.803 -0.045 0.000 0.910 161 Q CB 1.102 29.832 28.738 -0.013 0.000 1.223 161 Q HN 0.481 nan 8.270 nan 0.000 0.432 162 Q N 4.376 124.157 119.800 -0.031 0.000 2.397 162 Q HA 0.372 4.712 4.340 0.000 0.000 0.260 162 Q C -1.455 174.536 176.000 -0.015 0.000 1.002 162 Q CA -0.827 54.956 55.803 -0.032 0.000 0.716 162 Q CB 0.892 29.611 28.738 -0.030 0.000 1.258 162 Q HN 0.481 nan 8.270 nan 0.000 0.477 163 L N 2.400 123.613 121.223 -0.017 0.000 2.448 163 L HA 0.592 4.932 4.340 0.000 0.000 0.258 163 L C 0.602 177.466 176.870 -0.010 0.000 1.104 163 L CA -0.346 54.489 54.840 -0.009 0.000 0.800 163 L CB 1.020 43.074 42.059 -0.007 0.000 1.241 163 L HN 0.683 nan 8.230 nan 0.000 0.472 164 V N 1.419 121.329 119.914 -0.005 0.000 2.752 164 V HA 0.115 4.235 4.120 0.000 0.000 0.306 164 V C -1.741 174.348 176.094 -0.009 0.000 1.099 164 V CA -0.740 61.557 62.300 -0.005 0.000 1.240 164 V CB -1.289 30.533 31.823 -0.003 0.000 0.887 164 V HN 0.683 nan 8.190 nan 0.000 0.499 165 P HA 0.321 nan 4.420 nan 0.000 0.270 165 P C 0.086 177.380 177.300 -0.010 0.000 1.227 165 P CA -0.425 62.669 63.100 -0.011 0.000 0.788 165 P CB 0.351 32.045 31.700 -0.009 0.000 0.926 166 R N 0.000 120.493 120.500 -0.011 0.000 2.786 166 R HA 0.000 4.340 4.340 0.000 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 166 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535