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 1d2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAM DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.768 176.300 -0.887 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.846 0.000 0.988 1 M CB 0.000 31.764 32.600 -1.393 0.000 1.302 2 N N 1.718 119.986 118.700 -0.721 0.000 3.039 2 N HA 0.462 5.201 4.740 -0.001 0.000 0.257 2 N C -0.137 175.208 175.510 -0.275 0.000 1.497 2 N CA -0.660 52.167 53.050 -0.372 0.000 0.861 2 N CB 0.270 38.711 38.487 -0.076 0.000 1.479 2 N HN 0.638 nan 8.380 nan 0.000 0.547 3 I N -0.255 120.260 120.570 -0.093 0.000 2.248 3 I HA -0.073 4.096 4.170 -0.001 0.000 0.248 3 I C 1.145 177.090 176.117 -0.287 0.000 1.107 3 I CA 1.451 62.636 61.300 -0.192 0.000 1.373 3 I CB -0.611 37.236 38.000 -0.254 0.000 1.055 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.880 120.758 119.950 -0.119 0.000 2.113 4 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 4 F C 2.498 178.335 175.800 0.061 0.000 1.103 4 F CA 1.808 59.780 58.000 -0.045 0.000 1.248 4 F CB -0.712 38.232 39.000 -0.093 0.000 0.999 4 F HN 0.106 nan 8.300 nan 0.000 0.475 5 E N -0.082 120.182 120.200 0.107 0.000 2.110 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 5 E C 2.179 178.719 176.600 -0.100 0.000 0.988 5 E CA 1.357 57.748 56.400 -0.015 0.000 0.804 5 E CB -0.315 29.300 29.700 -0.143 0.000 0.745 5 E HN 0.447 nan 8.360 nan 0.000 0.458 6 M N 0.804 120.266 119.600 -0.230 0.000 2.059 6 M HA -0.183 4.297 4.480 -0.001 0.000 0.259 6 M C 2.192 178.391 176.300 -0.168 0.000 1.072 6 M CA 1.543 56.624 55.300 -0.364 0.000 1.117 6 M CB -0.033 32.321 32.600 -0.411 0.000 1.320 6 M HN 0.110 nan 8.290 nan 0.000 0.408 7 L N -0.163 120.989 121.223 -0.119 0.000 2.191 7 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 7 L C 2.594 179.394 176.870 -0.116 0.000 1.103 7 L CA 1.191 55.953 54.840 -0.130 0.000 0.769 7 L CB -0.557 41.364 42.059 -0.230 0.000 0.908 7 L HN 0.376 nan 8.230 nan 0.000 0.438 8 R N 0.551 121.028 120.500 -0.039 0.000 2.115 8 R HA -0.123 4.216 4.340 -0.001 0.000 0.230 8 R C 2.018 178.286 176.300 -0.055 0.000 1.111 8 R CA 1.362 57.393 56.100 -0.115 0.000 0.976 8 R CB -0.281 30.005 30.300 -0.023 0.000 0.870 8 R HN 0.261 nan 8.270 nan 0.000 0.445 9 I N 0.486 121.061 120.570 0.008 0.000 2.286 9 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 9 I C 1.409 177.574 176.117 0.079 0.000 1.104 9 I CA 1.352 62.692 61.300 0.067 0.000 1.397 9 I CB -0.175 37.926 38.000 0.167 0.000 1.072 9 I HN 0.172 nan 8.210 nan 0.000 0.417 10 D N 0.389 120.855 120.400 0.110 0.000 2.178 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 10 D C 2.014 178.352 176.300 0.063 0.000 0.974 10 D CA 1.066 55.135 54.000 0.114 0.000 0.841 10 D CB -0.003 40.893 40.800 0.160 0.000 0.953 10 D HN 0.346 nan 8.370 nan 0.000 0.478 11 E N -0.226 119.980 120.200 0.011 0.000 2.340 11 E HA 0.229 4.579 4.350 -0.001 0.000 0.198 11 E C 1.355 177.951 176.600 -0.006 0.000 0.961 11 E CA 0.488 56.907 56.400 0.031 0.000 0.905 11 E CB 0.921 30.632 29.700 0.017 0.000 0.884 11 E HN 0.184 nan 8.360 nan 0.000 0.491 12 G N 1.593 110.360 108.800 -0.055 0.000 2.693 12 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.226 12 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.226 12 G C -0.986 173.856 174.900 -0.096 0.000 1.354 12 G CA -0.145 44.910 45.100 -0.076 0.000 0.873 12 G HN 0.185 nan 8.290 nan 0.000 0.562 13 L N -0.242 120.926 121.223 -0.093 0.000 2.528 13 L HA 0.826 5.166 4.340 -0.001 0.000 0.267 13 L C -0.300 176.533 176.870 -0.062 0.000 0.961 13 L CA -0.598 54.204 54.840 -0.064 0.000 0.866 13 L CB 1.674 43.698 42.059 -0.058 0.000 1.248 13 L HN 0.823 nan 8.230 nan 0.000 0.404 14 R N 5.481 125.975 120.500 -0.009 0.000 2.575 14 R HA 0.508 4.847 4.340 -0.001 0.000 0.293 14 R C 0.061 176.436 176.300 0.125 0.000 0.983 14 R CA -0.739 55.364 56.100 0.006 0.000 0.887 14 R CB 2.002 32.196 30.300 -0.178 0.000 1.184 14 R HN 0.720 nan 8.270 nan 0.000 0.445 15 L N 1.173 122.446 121.223 0.083 0.000 2.558 15 L HA 0.148 4.488 4.340 -0.001 0.000 0.225 15 L C 0.506 177.437 176.870 0.101 0.000 1.128 15 L CA 0.514 55.404 54.840 0.084 0.000 0.868 15 L CB -0.160 41.927 42.059 0.047 0.000 1.006 15 L HN 0.330 nan 8.230 nan 0.000 0.454 16 K N 0.698 121.180 120.400 0.138 0.000 2.259 16 K HA 0.439 4.758 4.320 -0.001 0.000 0.249 16 K C -0.271 176.461 176.600 0.221 0.000 0.942 16 K CA -0.617 55.753 56.287 0.137 0.000 0.816 16 K CB 1.336 33.899 32.500 0.105 0.000 1.155 16 K HN -0.139 nan 8.250 nan 0.000 0.428 17 I N 4.773 125.430 120.570 0.145 0.000 2.880 17 I HA -0.032 4.137 4.170 -0.001 0.000 0.296 17 I C -0.065 176.205 176.117 0.255 0.000 1.220 17 I CA 0.607 61.988 61.300 0.135 0.000 1.435 17 I CB -0.141 37.883 38.000 0.041 0.000 1.339 17 I HN 0.687 nan 8.210 nan 0.000 0.583 18 Y N 3.763 124.169 120.300 0.176 0.000 2.689 18 Y HA 0.580 5.130 4.550 -0.001 0.000 0.333 18 Y C -1.154 174.853 175.900 0.179 0.000 1.190 18 Y CA -1.525 56.673 58.100 0.162 0.000 1.063 18 Y CB 0.915 39.431 38.460 0.093 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.466 19 K N 2.413 122.950 120.400 0.229 0.000 2.183 19 K HA 0.191 4.511 4.320 -0.001 0.000 0.274 19 K C -0.919 175.754 176.600 0.121 0.000 1.009 19 K CA -0.689 55.611 56.287 0.020 0.000 0.888 19 K CB 1.140 33.598 32.500 -0.070 0.000 1.078 19 K HN 0.862 nan 8.250 nan 0.000 0.459 20 D N 0.820 121.228 120.400 0.013 0.000 2.398 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.264 20 D C 1.209 177.527 176.300 0.030 0.000 1.263 20 D CA -0.189 53.879 54.000 0.114 0.000 1.037 20 D CB 0.030 40.892 40.800 0.103 0.000 1.101 20 D HN 0.554 nan 8.370 nan 0.000 0.551 21 T N -3.017 111.562 114.554 0.042 0.000 2.897 21 T HA -0.164 4.185 4.350 -0.001 0.000 0.271 21 T C 1.052 175.697 174.700 -0.091 0.000 1.084 21 T CA 1.030 63.125 62.100 -0.008 0.000 1.123 21 T CB -0.294 68.586 68.868 0.020 0.000 0.865 21 T HN 0.449 nan 8.240 nan 0.000 0.496 22 E N 0.816 120.907 120.200 -0.182 0.000 2.479 22 E HA 0.249 4.599 4.350 -0.001 0.000 0.193 22 E C 1.513 177.732 176.600 -0.634 0.000 1.049 22 E CA 0.437 56.601 56.400 -0.393 0.000 0.870 22 E CB 0.135 29.533 29.700 -0.503 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 1.360 109.906 108.800 -0.423 0.000 2.136 23 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.242 23 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.242 23 G C -0.086 174.571 174.900 -0.406 0.000 0.989 23 G CA 0.098 44.974 45.100 -0.373 0.000 0.682 23 G HN 0.312 nan 8.290 nan 0.000 0.522 24 Y N -0.937 119.252 120.300 -0.185 0.000 2.352 24 Y HA 0.570 5.120 4.550 -0.001 0.000 0.326 24 Y C 0.932 176.684 175.900 -0.246 0.000 1.166 24 Y CA -1.421 56.543 58.100 -0.227 0.000 1.182 24 Y CB 0.891 39.285 38.460 -0.111 0.000 1.216 24 Y HN 0.144 nan 8.280 nan 0.000 0.474 25 Y N 1.629 121.987 120.300 0.097 0.000 2.465 25 Y HA 0.179 4.729 4.550 -0.001 0.000 0.331 25 Y C 0.375 176.193 175.900 -0.137 0.000 1.102 25 Y CA 0.228 58.301 58.100 -0.045 0.000 1.358 25 Y CB 0.643 39.094 38.460 -0.015 0.000 1.213 25 Y HN 0.547 nan 8.280 nan 0.000 0.525 26 T N 4.677 119.127 114.554 -0.172 0.000 2.865 26 T HA 0.667 5.016 4.350 -0.001 0.000 0.294 26 T C -1.312 173.123 174.700 -0.442 0.000 1.119 26 T CA -0.725 61.157 62.100 -0.363 0.000 1.007 26 T CB 2.171 70.662 68.868 -0.629 0.000 1.225 26 T HN 0.526 nan 8.240 nan 0.000 0.515 27 I N -0.657 119.822 120.570 -0.152 0.000 3.093 27 I HA 0.580 4.749 4.170 -0.001 0.000 0.308 27 I C 0.573 176.850 176.117 0.267 0.000 1.303 27 I CA 0.354 61.708 61.300 0.089 0.000 0.975 27 I CB 1.632 39.697 38.000 0.109 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.238 113.219 108.800 0.301 0.000 2.536 28 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.280 28 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.280 28 G C -0.088 174.929 174.900 0.196 0.000 1.152 28 G CA 0.338 45.561 45.100 0.206 0.000 0.970 28 G HN 0.725 nan 8.290 nan 0.000 0.549 29 I N 2.844 123.488 120.570 0.124 0.000 2.448 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.284 29 I C 1.394 177.626 176.117 0.193 0.000 1.135 29 I CA 0.802 62.092 61.300 -0.017 0.000 1.207 29 I CB 0.216 37.917 38.000 -0.498 0.000 1.548 29 I HN 1.783 nan 8.210 nan 0.000 0.543 30 G N 2.745 111.728 108.800 0.305 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 30 G C 0.159 175.218 174.900 0.264 0.000 1.025 30 G CA 0.046 45.362 45.100 0.360 0.000 0.769 30 G HN 0.735 nan 8.290 nan 0.000 0.507 31 H N -0.361 118.802 119.070 0.154 0.000 2.846 31 H HA 0.520 5.075 4.556 -0.001 0.000 0.278 31 H C 0.677 176.003 175.328 -0.004 0.000 1.117 31 H CA -0.834 55.252 56.048 0.064 0.000 1.406 31 H CB 0.424 30.242 29.762 0.092 0.000 1.445 31 H HN 0.349 nan 8.280 nan 0.000 0.469 32 L N 5.674 126.608 121.223 -0.482 0.000 2.455 32 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 32 L C -0.165 176.538 176.870 -0.279 0.000 1.174 32 L CA 0.467 55.129 54.840 -0.297 0.000 0.869 32 L CB 0.298 42.209 42.059 -0.246 0.000 1.130 32 L HN 0.854 nan 8.230 nan 0.000 0.474 33 L N 3.054 124.227 121.223 -0.083 0.000 2.200 33 L HA 0.266 4.606 4.340 -0.001 0.000 0.200 33 L C 0.866 177.718 176.870 -0.030 0.000 1.072 33 L CA 0.734 55.569 54.840 -0.007 0.000 0.787 33 L CB -0.203 41.892 42.059 0.060 0.000 0.957 33 L HN 0.791 nan 8.230 nan 0.000 0.459 34 T N -1.799 112.742 114.554 -0.021 0.000 2.893 34 T HA 0.222 4.572 4.350 -0.001 0.000 0.337 34 T C -0.469 174.160 174.700 -0.118 0.000 1.587 34 T CA -0.648 61.422 62.100 -0.051 0.000 1.066 34 T CB 1.510 70.395 68.868 0.027 0.000 1.414 34 T HN -0.000 nan 8.240 nan 0.000 0.488 35 K N 1.062 121.309 120.400 -0.255 0.000 2.393 35 K HA 0.203 4.523 4.320 -0.001 0.000 0.193 35 K C 0.965 177.507 176.600 -0.098 0.000 1.026 35 K CA -0.028 55.978 56.287 -0.468 0.000 1.064 35 K CB 0.341 32.436 32.500 -0.674 0.000 0.833 35 K HN 0.525 nan 8.250 nan 0.000 0.521 36 S N 1.619 117.320 115.700 0.002 0.000 2.580 36 S HA 0.144 4.613 4.470 -0.001 0.000 0.274 36 S C -1.727 172.983 174.600 0.184 0.000 1.329 36 S CA -1.290 56.957 58.200 0.078 0.000 1.036 36 S CB 0.795 64.029 63.200 0.058 0.000 0.919 36 S HN -0.092 nan 8.310 nan 0.000 0.515 37 P HA 0.088 nan 4.420 nan 0.000 0.237 37 P C 0.175 177.654 177.300 0.298 0.000 1.178 37 P CA 0.279 63.489 63.100 0.182 0.000 0.766 37 P CB -0.077 31.688 31.700 0.107 0.000 0.876 38 S N 0.374 116.219 115.700 0.243 0.000 2.452 38 S HA 0.212 4.681 4.470 -0.001 0.000 0.284 38 S C 1.015 175.627 174.600 0.021 0.000 1.171 38 S CA -0.697 57.588 58.200 0.141 0.000 1.064 38 S CB 0.139 63.374 63.200 0.059 0.000 0.967 38 S HN -0.147 nan 8.310 nan 0.000 0.484 39 L N 6.158 127.312 121.223 -0.116 0.000 2.191 39 L HA 0.010 4.349 4.340 -0.001 0.000 0.212 39 L C 1.793 178.490 176.870 -0.289 0.000 1.103 39 L CA 1.778 56.326 54.840 -0.487 0.000 0.769 39 L CB -0.629 41.226 42.059 -0.340 0.000 0.908 39 L HN 0.652 nan 8.230 nan 0.000 0.438 40 N N 0.107 118.725 118.700 -0.137 0.000 2.135 40 N HA -0.084 4.656 4.740 -0.001 0.000 0.186 40 N C 1.871 177.333 175.510 -0.080 0.000 1.027 40 N CA 1.419 54.414 53.050 -0.091 0.000 0.849 40 N CB -0.388 38.071 38.487 -0.047 0.000 1.002 40 N HN 0.464 nan 8.380 nan 0.000 0.425 41 A N 1.277 124.063 122.820 -0.057 0.000 1.986 41 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 41 A C 2.366 179.919 177.584 -0.052 0.000 1.171 41 A CA 2.043 54.060 52.037 -0.033 0.000 0.640 41 A CB -0.684 18.317 19.000 0.002 0.000 0.811 41 A HN 0.350 nan 8.150 nan 0.000 0.451 42 A N -0.646 122.102 122.820 -0.120 0.000 1.898 42 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 42 A C 2.115 179.634 177.584 -0.108 0.000 1.181 42 A CA 1.814 53.765 52.037 -0.142 0.000 0.620 42 A CB -0.371 18.383 19.000 -0.410 0.000 0.819 42 A HN 0.500 nan 8.150 nan 0.000 0.442 43 K N -0.436 119.886 120.400 -0.131 0.000 2.097 43 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 43 K C 2.469 179.040 176.600 -0.048 0.000 1.050 43 K CA 1.255 57.492 56.287 -0.084 0.000 0.938 43 K CB -0.182 32.267 32.500 -0.084 0.000 0.718 43 K HN 0.442 nan 8.250 nan 0.000 0.442 44 S N 0.770 116.443 115.700 -0.045 0.000 2.351 44 S HA -0.188 4.281 4.470 -0.001 0.000 0.220 44 S C 1.779 176.370 174.600 -0.014 0.000 1.035 44 S CA 1.375 59.559 58.200 -0.026 0.000 1.031 44 S CB -0.188 62.999 63.200 -0.023 0.000 0.928 44 S HN 0.224 nan 8.310 nan 0.000 0.433 45 E N 0.781 120.975 120.200 -0.011 0.000 2.085 45 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 45 E C 2.090 178.700 176.600 0.016 0.000 0.994 45 E CA 0.943 57.348 56.400 0.008 0.000 0.801 45 E CB -0.714 28.996 29.700 0.017 0.000 0.743 45 E HN 0.460 nan 8.360 nan 0.000 0.453 46 L N 1.887 123.115 121.223 0.007 0.000 2.042 46 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 46 L C 1.555 178.423 176.870 -0.003 0.000 1.076 46 L CA 1.936 56.781 54.840 0.009 0.000 0.749 46 L CB -0.567 41.491 42.059 -0.001 0.000 0.893 46 L HN -0.063 nan 8.230 nan 0.000 0.432 47 D N -0.485 119.910 120.400 -0.008 0.000 2.144 47 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 47 D C 2.112 178.408 176.300 -0.007 0.000 0.978 47 D CA 1.296 55.291 54.000 -0.009 0.000 0.833 47 D CB -0.037 40.757 40.800 -0.011 0.000 0.961 47 D HN 0.417 nan 8.370 nan 0.000 0.470 48 K N 0.968 121.365 120.400 -0.005 0.000 2.103 48 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 48 K C 1.937 178.535 176.600 -0.003 0.000 1.048 48 K CA 1.497 57.782 56.287 -0.002 0.000 0.930 48 K CB -0.032 32.469 32.500 0.001 0.000 0.716 48 K HN 0.017 nan 8.250 nan 0.000 0.444 49 A N 0.499 123.317 122.820 -0.004 0.000 1.930 49 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 49 A C 1.948 179.513 177.584 -0.032 0.000 1.175 49 A CA 1.260 53.285 52.037 -0.020 0.000 0.627 49 A CB -0.197 18.782 19.000 -0.035 0.000 0.815 49 A HN 0.318 nan 8.150 nan 0.000 0.443 50 M N -1.588 117.998 119.600 -0.024 0.000 2.509 50 M HA 0.175 4.654 4.480 -0.001 0.000 0.250 50 M C 1.384 177.676 176.300 -0.013 0.000 1.132 50 M CA 0.774 56.062 55.300 -0.021 0.000 1.080 50 M CB -0.834 31.756 32.600 -0.016 0.000 1.408 50 M HN 0.728 nan 8.290 nan 0.000 0.484 51 G N 3.313 112.107 108.800 -0.010 0.000 2.246 51 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.273 51 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.273 51 G C 0.142 175.038 174.900 -0.006 0.000 1.055 51 G CA 0.823 45.919 45.100 -0.007 0.000 0.851 51 G HN 0.630 nan 8.290 nan 0.000 0.500 52 R N -2.365 118.131 120.500 -0.006 0.000 2.741 52 R HA 0.399 4.738 4.340 -0.001 0.000 0.276 52 R C -1.293 175.004 176.300 -0.006 0.000 1.028 52 R CA -0.875 55.222 56.100 -0.005 0.000 0.865 52 R CB 0.130 30.427 30.300 -0.004 0.000 1.268 52 R HN 0.033 nan 8.270 nan 0.000 0.475 53 N N 0.571 119.268 118.700 -0.005 0.000 2.439 53 N HA 0.078 4.818 4.740 -0.001 0.000 0.243 53 N C 0.679 176.186 175.510 -0.005 0.000 1.088 53 N CA 0.203 53.249 53.050 -0.006 0.000 0.940 53 N CB 1.452 39.936 38.487 -0.006 0.000 1.180 53 N HN 0.666 nan 8.380 nan 0.000 0.505 54 T N 0.117 114.668 114.554 -0.006 0.000 3.035 54 T HA 0.005 4.354 4.350 -0.001 0.000 0.259 54 T C 0.903 175.601 174.700 -0.003 0.000 1.078 54 T CA 0.132 62.230 62.100 -0.003 0.000 1.132 54 T CB -0.125 68.742 68.868 -0.002 0.000 0.900 54 T HN 0.514 nan 8.240 nan 0.000 0.480 55 N N 1.088 119.783 118.700 -0.008 0.000 2.740 55 N HA -0.145 4.594 4.740 -0.001 0.000 0.248 55 N C 0.862 176.368 175.510 -0.007 0.000 1.062 55 N CA 1.372 54.416 53.050 -0.009 0.000 0.704 55 N CB -1.647 36.837 38.487 -0.005 0.000 0.968 55 N HN 1.131 nan 8.380 nan 0.000 0.547 56 G N -2.391 106.403 108.800 -0.010 0.000 2.168 56 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 56 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 56 G C -0.070 174.841 174.900 0.019 0.000 0.997 56 G CA 0.564 45.661 45.100 -0.005 0.000 0.708 56 G HN 0.892 nan 8.290 nan 0.000 0.520 57 V N 1.114 121.039 119.914 0.018 0.000 2.760 57 V HA 0.802 4.921 4.120 -0.001 0.000 0.309 57 V C 0.419 176.528 176.094 0.026 0.000 1.077 57 V CA -0.391 61.927 62.300 0.029 0.000 0.910 57 V CB 2.035 33.873 31.823 0.024 0.000 1.008 57 V HN 0.729 nan 8.190 nan 0.000 0.424 58 I N 0.710 121.300 120.570 0.034 0.000 3.322 58 I HA 0.908 5.077 4.170 -0.001 0.000 0.313 58 I C 0.152 176.286 176.117 0.027 0.000 1.129 58 I CA -0.677 60.639 61.300 0.026 0.000 0.963 58 I CB 2.488 40.505 38.000 0.028 0.000 1.273 58 I HN 0.656 nan 8.210 nan 0.000 0.473 59 T N -1.434 113.134 114.554 0.022 0.000 2.897 59 T HA 0.344 4.694 4.350 -0.001 0.000 0.278 59 T C 0.717 175.433 174.700 0.027 0.000 0.981 59 T CA -0.381 61.732 62.100 0.021 0.000 0.973 59 T CB 1.793 70.670 68.868 0.015 0.000 1.092 59 T HN 0.892 nan 8.240 nan 0.000 0.543 60 K N 0.180 120.594 120.400 0.024 0.000 2.057 60 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 60 K C 1.526 178.148 176.600 0.036 0.000 1.049 60 K CA 1.836 58.140 56.287 0.028 0.000 0.931 60 K CB -0.509 32.002 32.500 0.019 0.000 0.714 60 K HN 0.623 nan 8.250 nan 0.000 0.440 61 D N 0.569 120.985 120.400 0.027 0.000 2.097 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 61 D C 1.659 177.979 176.300 0.034 0.000 0.989 61 D CA 1.372 55.387 54.000 0.026 0.000 0.827 61 D CB 0.010 40.819 40.800 0.014 0.000 0.966 61 D HN 0.352 nan 8.370 nan 0.000 0.456 62 E N 0.203 120.420 120.200 0.027 0.000 2.077 62 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 62 E C 2.115 178.740 176.600 0.041 0.000 0.989 62 E CA 0.967 57.381 56.400 0.024 0.000 0.800 62 E CB -0.114 29.595 29.700 0.015 0.000 0.746 62 E HN 0.230 nan 8.360 nan 0.000 0.452 63 A N 1.397 124.251 122.820 0.056 0.000 1.908 63 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 63 A C 1.942 179.616 177.584 0.150 0.000 1.181 63 A CA 1.689 53.777 52.037 0.085 0.000 0.627 63 A CB -0.468 18.576 19.000 0.073 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.850 119.435 120.200 0.143 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 64 E C 2.061 178.778 176.600 0.196 0.000 0.985 64 E CA 1.315 57.843 56.400 0.213 0.000 0.814 64 E CB -0.050 29.728 29.700 0.129 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 0.718 121.187 120.400 0.115 0.000 2.062 65 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 65 K C 2.019 178.679 176.600 0.100 0.000 1.051 65 K CA 0.709 57.043 56.287 0.079 0.000 0.941 65 K CB 0.015 32.536 32.500 0.035 0.000 0.719 65 K HN 0.051 nan 8.250 nan 0.000 0.440 66 L N 0.324 121.599 121.223 0.087 0.000 2.042 66 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 66 L C 2.424 179.458 176.870 0.273 0.000 1.076 66 L CA 1.200 56.075 54.840 0.058 0.000 0.749 66 L CB -0.557 41.458 42.059 -0.073 0.000 0.893 66 L HN 0.244 nan 8.230 nan 0.000 0.432 67 F N 1.396 121.449 119.950 0.171 0.000 2.134 67 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 67 F C 2.450 178.450 175.800 0.333 0.000 1.097 67 F CA 1.476 59.650 58.000 0.291 0.000 1.264 67 F CB -0.578 38.579 39.000 0.261 0.000 1.001 67 F HN 0.112 nan 8.300 nan 0.000 0.479 68 N N 0.565 119.400 118.700 0.225 0.000 2.104 68 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 68 N C 1.870 177.457 175.510 0.129 0.000 1.024 68 N CA 1.764 54.899 53.050 0.141 0.000 0.853 68 N CB -0.549 37.978 38.487 0.068 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.287 120.163 119.800 0.127 0.000 2.079 69 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 69 Q C 1.156 177.224 176.000 0.114 0.000 0.974 69 Q CA 1.055 56.916 55.803 0.096 0.000 0.840 69 Q CB 0.001 28.784 28.738 0.074 0.000 0.898 69 Q HN 0.302 nan 8.270 nan 0.000 0.430 70 D N -0.156 120.358 120.400 0.190 0.000 2.144 70 D HA -0.114 4.526 4.640 -0.001 0.000 0.199 70 D C 1.889 178.302 176.300 0.188 0.000 0.984 70 D CA 0.754 54.865 54.000 0.185 0.000 0.834 70 D CB -0.024 40.953 40.800 0.295 0.000 0.955 70 D HN 0.036 nan 8.370 nan 0.000 0.465 71 V N 0.835 120.851 119.914 0.169 0.000 2.307 71 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 71 V C 2.110 178.208 176.094 0.006 0.000 1.045 71 V CA 1.701 64.010 62.300 0.016 0.000 1.024 71 V CB -0.385 31.189 31.823 -0.415 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.183 120.602 120.400 0.031 0.000 2.123 72 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 72 D C 2.134 178.437 176.300 0.005 0.000 0.992 72 D CA 1.641 55.656 54.000 0.023 0.000 0.833 72 D CB -0.158 40.667 40.800 0.042 0.000 0.954 72 D HN 0.374 nan 8.370 nan 0.000 0.455 73 A N 0.515 123.344 122.820 0.015 0.000 1.902 73 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 73 A C 2.382 179.951 177.584 -0.026 0.000 1.181 73 A CA 2.409 54.442 52.037 -0.007 0.000 0.623 73 A CB -1.076 17.921 19.000 -0.006 0.000 0.818 73 A HN 0.298 nan 8.150 nan 0.000 0.443 74 A N -0.468 122.345 122.820 -0.012 0.000 1.865 74 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 74 A C 2.234 179.784 177.584 -0.058 0.000 1.191 74 A CA 2.021 54.049 52.037 -0.015 0.000 0.623 74 A CB -1.148 17.894 19.000 0.069 0.000 0.826 74 A HN 0.468 nan 8.150 nan 0.000 0.444 75 V N -0.245 119.629 119.914 -0.068 0.000 2.392 75 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 75 V C 2.660 178.651 176.094 -0.171 0.000 1.059 75 V CA 2.412 64.624 62.300 -0.146 0.000 1.051 75 V CB -0.818 30.945 31.823 -0.101 0.000 0.658 75 V HN 0.528 nan 8.190 nan 0.000 0.455 76 R N -0.147 120.294 120.500 -0.098 0.000 2.090 76 R HA -0.033 4.307 4.340 -0.001 0.000 0.228 76 R C 2.477 178.724 176.300 -0.088 0.000 1.110 76 R CA 1.187 57.236 56.100 -0.086 0.000 0.973 76 R CB -0.741 29.530 30.300 -0.049 0.000 0.869 76 R HN 0.593 nan 8.270 nan 0.000 0.440 77 G N 1.298 110.050 108.800 -0.080 0.000 2.459 77 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 77 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 77 G C 1.417 176.264 174.900 -0.088 0.000 1.183 77 G CA 0.764 45.822 45.100 -0.071 0.000 0.776 77 G HN 0.156 nan 8.290 nan 0.000 0.552 78 I N 0.586 121.080 120.570 -0.127 0.000 2.087 78 I HA -0.243 3.927 4.170 -0.001 0.000 0.240 78 I C 2.753 178.771 176.117 -0.165 0.000 1.054 78 I CA 1.162 62.363 61.300 -0.165 0.000 1.311 78 I CB -0.275 37.530 38.000 -0.326 0.000 1.024 78 I HN 0.142 nan 8.210 nan 0.000 0.402 79 L N -0.107 120.989 121.223 -0.210 0.000 2.191 79 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 79 L C 2.457 179.280 176.870 -0.078 0.000 1.103 79 L CA 1.178 55.927 54.840 -0.152 0.000 0.769 79 L CB -0.579 41.393 42.059 -0.144 0.000 0.908 79 L HN 0.222 nan 8.230 nan 0.000 0.438 80 R N -0.573 119.886 120.500 -0.068 0.000 2.276 80 R HA 0.052 4.391 4.340 -0.001 0.000 0.196 80 R C 0.704 176.985 176.300 -0.031 0.000 0.961 80 R CA -0.090 55.985 56.100 -0.041 0.000 1.024 80 R CB -0.164 30.114 30.300 -0.037 0.000 0.940 80 R HN 0.247 nan 8.270 nan 0.000 0.480 81 N N 1.005 119.683 118.700 -0.037 0.000 2.444 81 N HA 0.088 4.828 4.740 -0.001 0.000 0.271 81 N C 0.483 175.988 175.510 -0.008 0.000 1.069 81 N CA 0.094 53.131 53.050 -0.021 0.000 0.965 81 N CB 1.709 40.182 38.487 -0.023 0.000 1.092 81 N HN 0.022 nan 8.380 nan 0.000 0.476 82 A N 4.457 127.275 122.820 -0.002 0.000 1.972 82 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 82 A C 1.830 179.421 177.584 0.012 0.000 1.169 82 A CA 1.456 53.496 52.037 0.005 0.000 0.635 82 A CB -0.018 18.984 19.000 0.004 0.000 0.810 82 A HN 0.724 nan 8.150 nan 0.000 0.446 83 K N -0.542 119.865 120.400 0.013 0.000 2.211 83 K HA 0.272 4.592 4.320 -0.001 0.000 0.201 83 K C 1.636 178.253 176.600 0.029 0.000 1.052 83 K CA 0.521 56.819 56.287 0.020 0.000 0.973 83 K CB -0.142 32.371 32.500 0.021 0.000 0.766 83 K HN 0.452 nan 8.250 nan 0.000 0.466 84 L N 0.513 121.750 121.223 0.024 0.000 2.127 84 L HA 0.001 4.341 4.340 -0.001 0.000 0.203 84 L C 2.367 179.280 176.870 0.071 0.000 1.080 84 L CA 0.876 55.740 54.840 0.040 0.000 0.768 84 L CB -0.336 41.732 42.059 0.015 0.000 0.924 84 L HN 0.089 nan 8.230 nan 0.000 0.444 85 K N 0.650 121.075 120.400 0.041 0.000 2.034 85 K HA -0.203 4.117 4.320 -0.001 0.000 0.214 85 K C -0.581 176.094 176.600 0.125 0.000 1.051 85 K CA 2.039 58.365 56.287 0.064 0.000 0.931 85 K CB -0.821 31.695 32.500 0.027 0.000 0.715 85 K HN 0.183 nan 8.250 nan 0.000 0.446 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 1.351 178.707 177.300 0.094 0.000 1.149 86 P CA 0.930 64.077 63.100 0.079 0.000 0.817 86 P CB 0.035 31.763 31.700 0.048 0.000 0.785 87 V N -1.024 118.953 119.914 0.106 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.440 178.622 176.094 0.148 0.000 1.043 87 V CA 1.698 64.063 62.300 0.108 0.000 1.014 87 V CB -1.611 30.268 31.823 0.094 0.000 0.645 87 V HN -0.008 nan 8.190 nan 0.000 0.447 88 Y N 1.400 121.731 120.300 0.052 0.000 2.207 88 Y HA -0.279 4.270 4.550 -0.002 0.000 0.287 88 Y C 2.342 178.274 175.900 0.053 0.000 1.156 88 Y CA 2.096 60.230 58.100 0.058 0.000 1.182 88 Y CB -0.213 38.271 38.460 0.040 0.000 0.979 88 Y HN 0.306 nan 8.280 nan 0.000 0.521 89 D N -0.963 119.560 120.400 0.206 0.000 2.219 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.205 89 D C 2.332 178.656 176.300 0.040 0.000 0.970 89 D CA 1.463 55.532 54.000 0.115 0.000 0.851 89 D CB -0.319 40.554 40.800 0.121 0.000 0.943 89 D HN 0.494 nan 8.370 nan 0.000 0.488 90 S N -0.592 115.138 115.700 0.049 0.000 2.489 90 S HA 0.027 4.496 4.470 -0.001 0.000 0.228 90 S C 1.084 175.715 174.600 0.052 0.000 0.995 90 S CA -0.055 58.174 58.200 0.048 0.000 0.934 90 S CB -0.114 63.120 63.200 0.056 0.000 0.771 90 S HN 0.083 nan 8.310 nan 0.000 0.522 91 L N 2.665 123.891 121.223 0.004 0.000 2.454 91 L HA 0.384 4.724 4.340 -0.001 0.000 0.256 91 L C 0.655 177.483 176.870 -0.069 0.000 1.136 91 L CA -0.941 53.902 54.840 0.004 0.000 0.804 91 L CB 0.387 42.420 42.059 -0.044 0.000 1.181 91 L HN 0.354 nan 8.230 nan 0.000 0.469 92 D N 0.471 120.829 120.400 -0.070 0.000 2.411 92 D HA 0.140 4.779 4.640 -0.001 0.000 0.251 92 D C 0.699 176.899 176.300 -0.167 0.000 1.201 92 D CA -0.182 53.755 54.000 -0.106 0.000 0.996 92 D CB 1.428 42.162 40.800 -0.110 0.000 1.101 92 D HN 0.550 nan 8.370 nan 0.000 0.504 93 A N 0.451 123.190 122.820 -0.134 0.000 1.902 93 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 93 A C 2.352 179.838 177.584 -0.163 0.000 1.181 93 A CA 1.537 53.505 52.037 -0.115 0.000 0.623 93 A CB -0.891 18.091 19.000 -0.031 0.000 0.818 93 A HN 0.425 nan 8.150 nan 0.000 0.443 94 V N -0.101 119.647 119.914 -0.277 0.000 2.358 94 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 94 V C 2.588 178.369 176.094 -0.521 0.000 1.047 94 V CA 2.123 64.088 62.300 -0.558 0.000 1.035 94 V CB -0.822 30.528 31.823 -0.789 0.000 0.658 94 V HN 0.522 nan 8.190 nan 0.000 0.452 95 R N -0.199 120.064 120.500 -0.395 0.000 2.115 95 R HA -0.097 4.243 4.340 -0.001 0.000 0.230 95 R C 2.519 178.677 176.300 -0.236 0.000 1.111 95 R CA 1.165 57.075 56.100 -0.317 0.000 0.976 95 R CB -0.356 29.855 30.300 -0.150 0.000 0.870 95 R HN 0.458 nan 8.270 nan 0.000 0.445 96 R N 0.502 120.860 120.500 -0.236 0.000 2.103 96 R HA -0.159 4.181 4.340 -0.001 0.000 0.242 96 R C 2.344 178.596 176.300 -0.081 0.000 1.142 96 R CA 1.625 57.575 56.100 -0.251 0.000 0.960 96 R CB -0.429 29.602 30.300 -0.447 0.000 0.858 96 R HN 0.231 nan 8.270 nan 0.000 0.439 97 A N 0.962 123.703 122.820 -0.131 0.000 1.933 97 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 97 A C 2.342 179.834 177.584 -0.154 0.000 1.175 97 A CA 1.715 53.711 52.037 -0.068 0.000 0.628 97 A CB -0.625 18.406 19.000 0.051 0.000 0.814 97 A HN 0.427 nan 8.150 nan 0.000 0.444 98 A N -0.742 121.861 122.820 -0.361 0.000 1.933 98 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 98 A C 2.098 179.465 177.584 -0.361 0.000 1.175 98 A CA 1.666 53.352 52.037 -0.586 0.000 0.628 98 A CB -0.505 17.646 19.000 -1.414 0.000 0.814 98 A HN 0.612 nan 8.150 nan 0.000 0.444 99 L N -0.029 121.135 121.223 -0.098 0.000 2.056 99 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 99 L C 2.189 179.122 176.870 0.104 0.000 1.078 99 L CA 1.536 56.491 54.840 0.191 0.000 0.749 99 L CB -0.454 41.799 42.059 0.322 0.000 0.901 99 L HN 0.430 nan 8.230 nan 0.000 0.433 100 I N -0.218 120.412 120.570 0.099 0.000 2.163 100 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 100 I C 2.422 178.583 176.117 0.073 0.000 1.085 100 I CA 1.521 62.870 61.300 0.082 0.000 1.347 100 I CB -0.652 37.387 38.000 0.066 0.000 1.044 100 I HN 0.446 nan 8.210 nan 0.000 0.408 101 N N 1.341 120.053 118.700 0.020 0.000 2.036 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.195 101 N C 1.970 177.540 175.510 0.100 0.000 1.037 101 N CA 1.944 55.021 53.050 0.046 0.000 0.855 101 N CB -0.169 38.333 38.487 0.025 0.000 1.033 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N 0.010 119.615 119.600 0.009 0.000 2.108 102 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 102 M C 2.209 178.457 176.300 -0.087 0.000 1.066 102 M CA 1.100 56.320 55.300 -0.135 0.000 1.107 102 M CB -0.155 32.240 32.600 -0.341 0.000 1.356 102 M HN -0.031 nan 8.290 nan 0.000 0.406 103 V N -0.285 119.620 119.914 -0.014 0.000 2.427 103 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 103 V C 2.067 178.194 176.094 0.055 0.000 1.051 103 V CA 1.783 64.080 62.300 -0.005 0.000 1.048 103 V CB -0.753 31.070 31.823 -0.000 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 F N 0.596 120.533 119.950 -0.023 0.000 2.134 104 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 104 F C 2.617 178.434 175.800 0.028 0.000 1.097 104 F CA 2.359 60.367 58.000 0.015 0.000 1.264 104 F CB -0.078 38.949 39.000 0.045 0.000 1.001 104 F HN 0.120 nan 8.300 nan 0.000 0.479 105 Q N 0.056 120.048 119.800 0.321 0.000 2.123 105 Q HA -0.174 4.165 4.340 -0.001 0.000 0.199 105 Q C 1.886 177.937 176.000 0.086 0.000 0.966 105 Q CA 1.823 57.768 55.803 0.235 0.000 0.845 105 Q CB -0.024 28.873 28.738 0.265 0.000 0.907 105 Q HN 0.652 nan 8.270 nan 0.000 0.439 106 M N -2.973 116.634 119.600 0.011 0.000 2.300 106 M HA 0.398 4.877 4.480 -0.001 0.000 0.313 106 M C 0.137 176.417 176.300 -0.034 0.000 0.988 106 M CA 0.546 55.839 55.300 -0.012 0.000 1.012 106 M CB 1.806 34.376 32.600 -0.050 0.000 1.586 106 M HN 0.057 nan 8.290 nan 0.000 0.562 107 G N 2.731 111.498 108.800 -0.054 0.000 2.785 107 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.686 107 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.686 107 G C -0.080 174.791 174.900 -0.048 0.000 1.155 107 G CA 0.048 45.116 45.100 -0.055 0.000 0.760 107 G HN 0.708 nan 8.290 nan 0.000 0.624 108 E N 0.244 120.417 120.200 -0.045 0.000 2.150 108 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 108 E C 2.027 178.616 176.600 -0.020 0.000 0.985 108 E CA 1.935 58.312 56.400 -0.038 0.000 0.814 108 E CB -0.174 29.502 29.700 -0.040 0.000 0.752 108 E HN 0.531 nan 8.360 nan 0.000 0.466 109 T N 0.277 114.824 114.554 -0.012 0.000 2.812 109 T HA -0.023 4.327 4.350 -0.001 0.000 0.264 109 T C 1.792 176.514 174.700 0.036 0.000 1.042 109 T CA 1.140 63.245 62.100 0.008 0.000 1.140 109 T CB -0.544 68.328 68.868 0.005 0.000 0.870 109 T HN 0.451 nan 8.240 nan 0.000 0.445 110 G N 1.293 110.114 108.800 0.034 0.000 2.446 110 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 110 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 110 G C 1.683 176.657 174.900 0.123 0.000 1.168 110 G CA 1.043 46.196 45.100 0.088 0.000 0.771 110 G HN 0.437 nan 8.290 nan 0.000 0.551 111 V N 1.491 121.393 119.914 -0.019 0.000 2.427 111 V HA -0.067 4.053 4.120 -0.001 0.000 0.248 111 V C 3.270 179.387 176.094 0.038 0.000 1.051 111 V CA 1.786 64.014 62.300 -0.121 0.000 1.048 111 V CB -0.790 30.910 31.823 -0.204 0.000 0.666 111 V HN 0.465 nan 8.190 nan 0.000 0.456 112 A N 0.646 123.496 122.820 0.049 0.000 2.125 112 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 112 A C 2.220 179.869 177.584 0.109 0.000 1.156 112 A CA 1.482 53.555 52.037 0.061 0.000 0.671 112 A CB -0.831 18.188 19.000 0.033 0.000 0.794 112 A HN 0.557 nan 8.150 nan 0.000 0.459 113 G N -1.970 106.932 108.800 0.169 0.000 2.848 113 G HA2 0.129 4.088 3.960 -0.001 0.000 0.208 113 G HA3 0.129 4.088 3.960 -0.001 0.000 0.208 113 G C 0.318 175.306 174.900 0.146 0.000 1.152 113 G CA 0.003 45.188 45.100 0.142 0.000 0.789 113 G HN 0.370 nan 8.290 nan 0.000 0.531 114 F N 1.700 121.635 119.950 -0.025 0.000 2.954 114 F HA 0.259 4.785 4.527 -0.002 0.000 0.300 114 F C 1.983 177.767 175.800 -0.027 0.000 1.206 114 F CA -0.623 57.362 58.000 -0.024 0.000 1.345 114 F CB -0.394 38.579 39.000 -0.045 0.000 1.206 114 F HN -0.082 nan 8.300 nan 0.000 0.537 115 T N -0.242 114.371 114.554 0.098 0.000 2.653 115 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 115 T C 2.078 176.800 174.700 0.037 0.000 1.035 115 T CA 1.864 63.997 62.100 0.055 0.000 1.154 115 T CB -0.068 68.812 68.868 0.021 0.000 0.862 115 T HN 0.330 nan 8.240 nan 0.000 0.441 116 N N 0.834 119.548 118.700 0.023 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 116 N C 2.221 177.740 175.510 0.015 0.000 1.023 116 N CA 1.079 54.133 53.050 0.007 0.000 0.852 116 N CB -0.520 37.961 38.487 -0.010 0.000 0.998 116 N HN 0.296 nan 8.380 nan 0.000 0.424 117 S N 1.507 117.240 115.700 0.055 0.000 2.368 117 S HA 0.013 4.483 4.470 -0.001 0.000 0.225 117 S C 2.185 176.775 174.600 -0.016 0.000 1.030 117 S CA 0.579 58.803 58.200 0.041 0.000 0.999 117 S CB -0.319 62.959 63.200 0.130 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 1.141 122.370 121.223 0.010 0.000 2.043 118 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 118 L C 2.763 179.619 176.870 -0.023 0.000 1.075 118 L CA 1.564 56.395 54.840 -0.015 0.000 0.752 118 L CB -0.484 41.588 42.059 0.022 0.000 0.891 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 R N 0.011 120.501 120.500 -0.017 0.000 2.096 119 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 119 R C 2.320 178.584 176.300 -0.060 0.000 1.127 119 R CA 1.432 57.514 56.100 -0.030 0.000 0.968 119 R CB -0.115 30.171 30.300 -0.022 0.000 0.861 119 R HN 0.290 nan 8.270 nan 0.000 0.440 120 M N 0.251 119.812 119.600 -0.065 0.000 2.132 120 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 120 M C 2.153 178.367 176.300 -0.143 0.000 1.065 120 M CA 1.418 56.658 55.300 -0.100 0.000 1.122 120 M CB -0.045 32.513 32.600 -0.071 0.000 1.365 120 M HN 0.188 nan 8.290 nan 0.000 0.411 121 L N -0.406 120.759 121.223 -0.096 0.000 2.083 121 L HA -0.257 4.083 4.340 -0.001 0.000 0.209 121 L C 2.555 179.382 176.870 -0.072 0.000 1.083 121 L CA 1.406 56.221 54.840 -0.043 0.000 0.752 121 L CB -0.577 41.444 42.059 -0.063 0.000 0.899 121 L HN 0.401 nan 8.230 nan 0.000 0.433 122 Q N -0.103 119.659 119.800 -0.064 0.000 2.170 122 Q HA -0.228 4.112 4.340 -0.001 0.000 0.203 122 Q C 1.936 177.865 176.000 -0.119 0.000 0.976 122 Q CA 1.350 57.125 55.803 -0.048 0.000 0.858 122 Q CB 0.123 28.844 28.738 -0.028 0.000 0.907 122 Q HN 0.536 nan 8.270 nan 0.000 0.433 123 Q N -0.076 119.616 119.800 -0.179 0.000 2.444 123 Q HA 0.010 4.350 4.340 -0.001 0.000 0.206 123 Q C -0.477 175.286 176.000 -0.396 0.000 0.948 123 Q CA 0.290 55.961 55.803 -0.220 0.000 0.946 123 Q CB 0.386 29.019 28.738 -0.175 0.000 1.027 123 Q HN 0.231 nan 8.270 nan 0.000 0.513 124 K N 0.264 120.252 120.400 -0.687 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 124 K C -0.666 175.121 176.600 -1.354 0.000 1.123 124 K CA 0.547 55.932 56.287 -1.504 0.000 0.800 124 K CB -1.445 30.491 32.500 -0.941 0.000 1.238 124 K HN 0.257 nan 8.250 nan 0.000 0.492 125 R N 0.526 120.554 120.500 -0.787 0.000 3.235 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.232 125 R C 0.723 176.872 176.300 -0.252 0.000 1.475 125 R CA -0.338 55.498 56.100 -0.440 0.000 1.405 125 R CB -0.229 29.930 30.300 -0.236 0.000 1.266 125 R HN 0.288 nan 8.270 nan 0.000 0.650 126 W N 0.858 122.152 121.300 -0.010 0.000 2.333 126 W HA -0.192 4.468 4.660 0.000 0.000 0.316 126 W C 1.171 177.694 176.519 0.006 0.000 1.215 126 W CA 0.487 57.833 57.345 0.002 0.000 1.278 126 W CB -0.140 29.332 29.460 0.020 0.000 1.154 126 W HN 0.353 nan 8.180 nan 0.000 0.486 127 D N 0.261 120.773 120.400 0.187 0.000 2.144 127 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 127 D C 1.800 178.141 176.300 0.067 0.000 0.978 127 D CA 1.497 55.566 54.000 0.114 0.000 0.833 127 D CB -0.547 40.301 40.800 0.080 0.000 0.961 127 D HN 0.331 nan 8.370 nan 0.000 0.470 128 E N 0.559 120.779 120.200 0.033 0.000 2.072 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 128 E C 2.116 178.727 176.600 0.018 0.000 0.985 128 E CA 0.960 57.365 56.400 0.007 0.000 0.801 128 E CB -0.074 29.611 29.700 -0.025 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.625 124.463 122.820 0.030 0.000 1.933 129 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 129 A C 2.415 180.037 177.584 0.064 0.000 1.175 129 A CA 1.601 53.656 52.037 0.029 0.000 0.628 129 A CB -0.642 18.370 19.000 0.020 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.571 122.307 122.820 0.097 0.000 1.940 130 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 130 A C 2.236 179.850 177.584 0.051 0.000 1.176 130 A CA 1.869 53.973 52.037 0.111 0.000 0.631 130 A CB -0.869 18.206 19.000 0.125 0.000 0.814 130 A HN 0.379 nan 8.150 nan 0.000 0.446 131 V N 0.855 120.785 119.914 0.026 0.000 2.307 131 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 131 V C 2.475 178.559 176.094 -0.017 0.000 1.045 131 V CA 2.078 64.368 62.300 -0.016 0.000 1.024 131 V CB -0.892 30.923 31.823 -0.013 0.000 0.651 131 V HN 0.746 nan 8.190 nan 0.000 0.449 132 N N 0.143 118.852 118.700 0.014 0.000 2.166 132 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 132 N C 1.885 177.444 175.510 0.082 0.000 1.019 132 N CA 1.355 54.420 53.050 0.026 0.000 0.856 132 N CB -0.060 38.444 38.487 0.030 0.000 0.993 132 N HN 0.415 nan 8.380 nan 0.000 0.426 133 L N 0.728 122.040 121.223 0.148 0.000 2.191 133 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 133 L C 2.429 179.477 176.870 0.296 0.000 1.103 133 L CA 1.008 56.058 54.840 0.351 0.000 0.769 133 L CB -0.288 42.038 42.059 0.445 0.000 0.908 133 L HN 0.176 nan 8.230 nan 0.000 0.438 134 A N -0.450 122.365 122.820 -0.008 0.000 2.119 134 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 134 A C 1.175 178.602 177.584 -0.261 0.000 1.153 134 A CA 0.609 52.400 52.037 -0.411 0.000 0.692 134 A CB -0.245 18.287 19.000 -0.780 0.000 0.799 134 A HN 0.247 nan 8.150 nan 0.000 0.458 135 K N 1.747 122.108 120.400 -0.065 0.000 2.187 135 K HA 0.300 4.620 4.320 -0.001 0.000 0.242 135 K C -0.576 176.046 176.600 0.037 0.000 1.179 135 K CA 0.236 56.508 56.287 -0.025 0.000 1.097 135 K CB 0.065 32.545 32.500 -0.033 0.000 1.634 135 K HN 0.463 nan 8.250 nan 0.000 0.335 136 S N -0.906 114.875 115.700 0.135 0.000 2.565 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.269 136 S C 0.509 175.257 174.600 0.246 0.000 1.153 136 S CA -1.196 57.104 58.200 0.166 0.000 0.835 136 S CB 1.762 65.152 63.200 0.316 0.000 1.122 136 S HN 0.500 nan 8.310 nan 0.000 0.462 137 R N -0.139 120.484 120.500 0.204 0.000 2.091 137 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 137 R C 1.925 178.400 176.300 0.292 0.000 1.136 137 R CA 2.278 58.502 56.100 0.207 0.000 0.959 137 R CB -0.531 29.876 30.300 0.179 0.000 0.856 137 R HN 0.790 nan 8.270 nan 0.000 0.437 138 W N 0.562 121.991 121.300 0.215 0.000 2.304 138 W HA -0.323 4.337 4.660 0.000 0.000 0.315 138 W C 1.868 178.524 176.519 0.229 0.000 1.233 138 W CA 1.992 59.485 57.345 0.246 0.000 1.261 138 W CB -0.968 28.725 29.460 0.388 0.000 1.150 138 W HN 0.241 nan 8.180 nan 0.000 0.494 139 Y N 1.481 121.780 120.300 -0.002 0.000 2.200 139 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 139 Y C 2.177 177.981 175.900 -0.159 0.000 1.137 139 Y CA 2.658 60.576 58.100 -0.304 0.000 1.163 139 Y CB -0.985 37.406 38.460 -0.115 0.000 0.988 139 Y HN 0.006 nan 8.280 nan 0.000 0.518 140 N N -0.432 118.312 118.700 0.072 0.000 2.223 140 N HA -0.179 4.561 4.740 -0.001 0.000 0.185 140 N C 1.637 177.090 175.510 -0.096 0.000 1.016 140 N CA 1.503 54.538 53.050 -0.024 0.000 0.863 140 N CB -0.065 38.472 38.487 0.083 0.000 0.983 140 N HN 0.404 nan 8.380 nan 0.000 0.429 141 Q N -0.585 119.188 119.800 -0.045 0.000 2.163 141 Q HA 0.048 4.388 4.340 -0.001 0.000 0.198 141 Q C 0.496 176.439 176.000 -0.095 0.000 0.954 141 Q CA 1.079 56.858 55.803 -0.040 0.000 0.851 141 Q CB 0.029 28.788 28.738 0.036 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.710 112.745 114.554 -0.166 0.000 3.504 142 T HA 0.289 4.639 4.350 -0.001 0.000 0.286 142 T C -2.343 172.136 174.700 -0.368 0.000 1.530 142 T CA -1.624 60.362 62.100 -0.189 0.000 1.652 142 T CB 1.307 70.137 68.868 -0.063 0.000 0.895 142 T HN -0.137 nan 8.240 nan 0.000 0.674 143 P HA -0.116 nan 4.420 nan 0.000 0.215 143 P C 1.321 178.366 177.300 -0.426 0.000 1.157 143 P CA 1.215 63.925 63.100 -0.650 0.000 0.868 143 P CB 0.185 31.531 31.700 -0.591 0.000 0.788 144 N N -0.386 118.156 118.700 -0.264 0.000 2.120 144 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 144 N C 2.011 177.424 175.510 -0.162 0.000 1.024 144 N CA 0.933 53.873 53.050 -0.183 0.000 0.852 144 N CB -0.717 37.692 38.487 -0.130 0.000 1.003 144 N HN 0.189 nan 8.380 nan 0.000 0.424 145 R N 0.900 121.318 120.500 -0.138 0.000 2.066 145 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 145 R C 2.086 178.340 176.300 -0.077 0.000 1.131 145 R CA 1.337 57.406 56.100 -0.051 0.000 0.955 145 R CB -0.265 30.063 30.300 0.046 0.000 0.851 145 R HN 0.154 nan 8.270 nan 0.000 0.432 146 A N 1.561 124.185 122.820 -0.327 0.000 1.917 146 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 146 A C 1.995 179.445 177.584 -0.223 0.000 1.182 146 A CA 1.904 53.538 52.037 -0.671 0.000 0.633 146 A CB -0.443 17.765 19.000 -1.321 0.000 0.819 146 A HN 0.392 nan 8.150 nan 0.000 0.448 147 K N -0.774 119.547 120.400 -0.131 0.000 2.063 147 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 147 K C 2.310 178.901 176.600 -0.014 0.000 1.048 147 K CA 1.522 57.806 56.287 -0.004 0.000 0.928 147 K CB -0.229 32.257 32.500 -0.024 0.000 0.713 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 R N 0.594 121.046 120.500 -0.080 0.000 2.081 148 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 148 R C 2.368 178.696 176.300 0.046 0.000 1.131 148 R CA 1.264 57.272 56.100 -0.153 0.000 0.960 148 R CB -0.444 29.577 30.300 -0.464 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.375 121.394 119.914 0.174 0.000 2.343 149 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 149 V C 2.266 178.483 176.094 0.206 0.000 1.051 149 V CA 1.663 64.100 62.300 0.228 0.000 1.036 149 V CB -0.399 31.679 31.823 0.425 0.000 0.654 149 V HN 0.282 nan 8.190 nan 0.000 0.451 150 I N 0.135 120.899 120.570 0.323 0.000 2.286 150 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 150 I C 2.505 178.762 176.117 0.233 0.000 1.115 150 I CA 1.823 63.346 61.300 0.372 0.000 1.392 150 I CB -0.570 37.598 38.000 0.280 0.000 1.065 150 I HN 0.318 nan 8.210 nan 0.000 0.418 151 T N -0.129 114.499 114.554 0.124 0.000 2.867 151 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 151 T C 1.862 176.576 174.700 0.023 0.000 1.057 151 T CA 1.788 63.926 62.100 0.064 0.000 1.136 151 T CB -0.246 68.636 68.868 0.023 0.000 0.874 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.364 115.922 114.554 0.008 0.000 2.777 152 T HA 0.041 4.391 4.350 -0.001 0.000 0.266 152 T C 1.576 176.167 174.700 -0.183 0.000 1.040 152 T CA 0.948 62.969 62.100 -0.132 0.000 1.141 152 T CB -0.471 68.295 68.868 -0.170 0.000 0.868 152 T HN 0.396 nan 8.240 nan 0.000 0.444 153 F N 0.935 120.833 119.950 -0.087 0.000 2.186 153 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 153 F C 2.789 178.466 175.800 -0.205 0.000 1.090 153 F CA 0.638 58.555 58.000 -0.139 0.000 1.307 153 F CB -0.058 38.962 39.000 0.033 0.000 1.019 153 F HN -0.048 nan 8.300 nan 0.000 0.489 154 R N 0.263 120.843 120.500 0.134 0.000 2.075 154 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 154 R C 2.132 178.370 176.300 -0.104 0.000 1.126 154 R CA 2.027 58.173 56.100 0.077 0.000 0.963 154 R CB -0.395 29.971 30.300 0.111 0.000 0.858 154 R HN 0.328 nan 8.270 nan 0.000 0.435 155 T N -4.291 110.179 114.554 -0.140 0.000 3.037 155 T HA 0.189 4.539 4.350 -0.001 0.000 0.251 155 T C 1.334 175.855 174.700 -0.298 0.000 1.079 155 T CA 0.489 62.485 62.100 -0.173 0.000 1.067 155 T CB 0.619 69.427 68.868 -0.101 0.000 0.948 155 T HN 0.398 nan 8.240 nan 0.000 0.496 156 G N 1.832 110.392 108.800 -0.400 0.000 2.166 156 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 156 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 156 G C 0.282 174.953 174.900 -0.382 0.000 0.986 156 G CA 0.924 45.757 45.100 -0.445 0.000 0.683 156 G HN 1.226 nan 8.290 nan 0.000 0.527 157 T N -4.678 109.683 114.554 -0.322 0.000 2.910 157 T HA 0.580 4.930 4.350 -0.001 0.000 0.287 157 T C 0.548 175.066 174.700 -0.304 0.000 1.050 157 T CA -0.376 61.561 62.100 -0.273 0.000 1.011 157 T CB 1.330 70.143 68.868 -0.093 0.000 1.195 157 T HN 0.257 nan 8.240 nan 0.000 0.540 158 W N 0.143 121.445 121.300 0.004 0.000 3.353 158 W HA 0.214 4.874 4.660 -0.000 0.000 0.304 158 W C 0.984 177.562 176.519 0.098 0.000 1.273 158 W CA -0.527 56.853 57.345 0.060 0.000 1.773 158 W CB -0.011 29.464 29.460 0.025 0.000 1.095 158 W HN 0.724 nan 8.180 nan 0.000 0.676 159 D N 0.931 121.448 120.400 0.195 0.000 2.220 159 D HA -0.255 4.384 4.640 -0.001 0.000 0.198 159 D C 2.154 178.520 176.300 0.111 0.000 1.001 159 D CA 1.854 55.933 54.000 0.132 0.000 0.875 159 D CB -0.665 40.173 40.800 0.064 0.000 0.921 159 D HN 0.219 nan 8.370 nan 0.000 0.454 160 A N -0.796 122.085 122.820 0.101 0.000 2.119 160 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 160 A C 1.271 178.752 177.584 -0.172 0.000 1.152 160 A CA 0.574 52.571 52.037 -0.067 0.000 0.708 160 A CB -0.417 18.485 19.000 -0.164 0.000 0.805 160 A HN 0.274 nan 8.150 nan 0.000 0.460 161 Y N -0.224 120.142 120.300 0.110 0.000 2.467 161 Y HA 0.246 4.795 4.550 -0.001 0.000 0.250 161 Y C 1.005 176.936 175.900 0.052 0.000 1.155 161 Y CA -0.137 58.016 58.100 0.088 0.000 1.249 161 Y CB 0.320 38.859 38.460 0.133 0.000 1.146 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.168 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.557 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543