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 1a95_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YXXXNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.656 176.600 0.093 0.000 1.382 3 E CA 0.000 56.430 56.400 0.049 0.000 0.976 3 E CB 0.000 29.724 29.700 0.040 0.000 0.812 4 K N 0.106 120.562 120.400 0.094 0.000 2.156 4 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 4 K C -1.452 175.227 176.600 0.133 0.000 0.950 4 K CA -0.937 55.431 56.287 0.136 0.000 0.849 4 K CB 1.646 34.210 32.500 0.107 0.000 1.100 4 K HN 0.647 nan 8.250 nan 0.000 0.434 5 Y N 3.624 123.895 120.300 -0.048 0.000 2.376 5 Y HA 0.349 4.899 4.550 -0.000 0.000 0.326 5 Y C -0.738 175.066 175.900 -0.159 0.000 0.970 5 Y CA -0.792 57.239 58.100 -0.115 0.000 1.248 5 Y CB 0.485 38.835 38.460 -0.183 0.000 1.117 5 Y HN 0.448 nan 8.280 nan 0.000 0.476 6 I N 6.760 127.066 120.570 -0.440 0.000 2.496 6 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 6 I C -0.654 175.137 176.117 -0.544 0.000 1.080 6 I CA -0.558 60.503 61.300 -0.399 0.000 1.404 6 I CB 0.776 38.619 38.000 -0.261 0.000 1.403 6 I HN 0.288 nan 8.210 nan 0.000 0.539 7 V N 5.234 124.899 119.914 -0.416 0.000 2.376 7 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 7 V C 0.362 176.273 176.094 -0.304 0.000 1.015 7 V CA -0.666 61.444 62.300 -0.317 0.000 0.834 7 V CB 1.553 33.235 31.823 -0.235 0.000 1.001 7 V HN 0.877 nan 8.190 nan 0.000 0.428 8 T N -0.088 114.342 114.554 -0.206 0.000 2.874 8 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 8 T C 0.836 175.475 174.700 -0.101 0.000 0.994 8 T CA -0.311 61.686 62.100 -0.171 0.000 1.015 8 T CB 1.010 69.844 68.868 -0.058 0.000 1.028 8 T HN 0.535 nan 8.240 nan 0.000 0.523 9 W N 0.438 121.725 121.300 -0.022 0.000 2.321 9 W HA -0.088 4.572 4.660 -0.000 0.000 0.306 9 W C 2.151 178.669 176.519 -0.003 0.000 1.217 9 W CA 1.082 58.435 57.345 0.014 0.000 1.257 9 W CB -0.378 29.101 29.460 0.031 0.000 1.145 9 W HN 0.732 nan 8.180 nan 0.000 0.509 10 D N -0.338 120.189 120.400 0.211 0.000 2.104 10 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 10 D C 2.103 178.403 176.300 0.001 0.000 0.994 10 D CA 1.575 55.629 54.000 0.089 0.000 0.830 10 D CB -0.501 40.330 40.800 0.051 0.000 0.959 10 D HN 0.082 nan 8.370 nan 0.000 0.452 11 M N 0.112 119.686 119.600 -0.044 0.000 2.175 11 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 11 M C 2.305 178.436 176.300 -0.281 0.000 1.063 11 M CA 0.545 55.731 55.300 -0.190 0.000 1.119 11 M CB -1.000 31.533 32.600 -0.112 0.000 1.377 11 M HN 0.044 nan 8.290 nan 0.000 0.415 12 L N 0.654 121.863 121.223 -0.022 0.000 2.083 12 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 12 L C 2.481 179.387 176.870 0.059 0.000 1.083 12 L CA 1.894 56.789 54.840 0.092 0.000 0.752 12 L CB -0.768 41.386 42.059 0.159 0.000 0.899 12 L HN 0.398 nan 8.230 nan 0.000 0.433 13 Q N -0.701 119.136 119.800 0.063 0.000 2.119 13 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 13 Q C 2.249 178.242 176.000 -0.012 0.000 0.972 13 Q CA 1.698 57.536 55.803 0.058 0.000 0.847 13 Q CB -0.114 28.672 28.738 0.079 0.000 0.903 13 Q HN 0.650 nan 8.270 nan 0.000 0.433 14 I N 0.316 120.824 120.570 -0.103 0.000 2.226 14 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 14 I C 2.010 178.078 176.117 -0.083 0.000 1.100 14 I CA 0.967 62.189 61.300 -0.129 0.000 1.374 14 I CB -0.353 37.514 38.000 -0.221 0.000 1.057 14 I HN 0.327 nan 8.210 nan 0.000 0.413 15 H N 0.607 119.665 119.070 -0.020 0.000 2.389 15 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 15 H C 2.352 177.634 175.328 -0.077 0.000 1.081 15 H CA 1.293 57.294 56.048 -0.079 0.000 1.345 15 H CB -0.460 29.198 29.762 -0.174 0.000 1.393 15 H HN 0.324 nan 8.280 nan 0.000 0.520 16 A N 1.491 124.350 122.820 0.065 0.000 1.902 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 16 A C 2.473 180.069 177.584 0.020 0.000 1.181 16 A CA 1.321 53.378 52.037 0.034 0.000 0.623 16 A CB -0.348 18.684 19.000 0.054 0.000 0.818 16 A HN 0.302 nan 8.150 nan 0.000 0.443 17 R N -0.645 119.867 120.500 0.021 0.000 2.115 17 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 17 R C 2.285 178.593 176.300 0.013 0.000 1.111 17 R CA 1.447 57.556 56.100 0.015 0.000 0.976 17 R CB -0.222 30.085 30.300 0.011 0.000 0.870 17 R HN 0.602 nan 8.270 nan 0.000 0.445 18 K N 0.844 121.255 120.400 0.017 0.000 2.062 18 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 18 K C 1.998 178.594 176.600 -0.006 0.000 1.051 18 K CA 0.816 57.109 56.287 0.010 0.000 0.941 18 K CB -0.016 32.496 32.500 0.021 0.000 0.719 18 K HN 0.008 nan 8.250 nan 0.000 0.440 19 L N 0.947 122.161 121.223 -0.015 0.000 2.093 19 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 19 L C 2.132 178.998 176.870 -0.006 0.000 1.085 19 L CA 1.871 56.694 54.840 -0.028 0.000 0.755 19 L CB -0.597 41.432 42.059 -0.051 0.000 0.904 19 L HN 0.209 nan 8.230 nan 0.000 0.435 20 A N -0.817 122.003 122.820 0.000 0.000 1.933 20 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 20 A C 2.476 180.080 177.584 0.034 0.000 1.175 20 A CA 1.998 54.042 52.037 0.013 0.000 0.628 20 A CB -1.095 17.913 19.000 0.013 0.000 0.814 20 A HN 0.661 nan 8.150 nan 0.000 0.444 21 S N -0.222 115.493 115.700 0.025 0.000 2.399 21 S HA -0.139 4.330 4.470 -0.000 0.000 0.231 21 S C 1.842 176.466 174.600 0.039 0.000 1.022 21 S CA 1.088 59.305 58.200 0.029 0.000 0.983 21 S CB -0.429 62.780 63.200 0.016 0.000 0.803 21 S HN 0.618 nan 8.310 nan 0.000 0.480 22 R N 0.503 121.026 120.500 0.038 0.000 2.276 22 R HA 0.284 4.624 4.340 -0.000 0.000 0.203 22 R C 1.275 177.639 176.300 0.106 0.000 1.017 22 R CA 0.471 56.602 56.100 0.053 0.000 1.010 22 R CB -0.326 29.994 30.300 0.033 0.000 0.900 22 R HN 0.456 nan 8.270 nan 0.000 0.469 23 L N 0.368 121.672 121.223 0.135 0.000 2.628 23 L HA 0.172 4.512 4.340 -0.000 0.000 0.229 23 L C 0.420 177.499 176.870 0.349 0.000 1.137 23 L CA -0.177 54.832 54.840 0.281 0.000 0.909 23 L CB 0.083 42.235 42.059 0.155 0.000 1.137 23 L HN 0.035 nan 8.230 nan 0.000 0.470 24 M N 1.722 121.421 119.600 0.164 0.000 2.242 24 M HA 0.272 4.752 4.480 -0.000 0.000 0.344 24 M C -2.038 174.278 176.300 0.027 0.000 1.140 24 M CA -1.763 53.595 55.300 0.096 0.000 1.160 24 M CB 0.281 32.913 32.600 0.052 0.000 1.491 24 M HN -0.170 nan 8.290 nan 0.000 0.459 25 P HA 0.190 nan 4.420 nan 0.000 0.277 25 P C 0.280 177.566 177.300 -0.022 0.000 1.240 25 P CA -0.209 62.874 63.100 -0.029 0.000 0.798 25 P CB 0.449 32.107 31.700 -0.070 0.000 0.979 26 S N 0.937 116.666 115.700 0.050 0.000 2.453 26 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 26 S C 1.254 175.871 174.600 0.029 0.000 1.005 26 S CA 0.753 59.038 58.200 0.141 0.000 0.949 26 S CB -0.728 62.546 63.200 0.122 0.000 0.774 26 S HN 0.448 nan 8.310 nan 0.000 0.510 27 E N 2.018 122.180 120.200 -0.063 0.000 2.338 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 27 E C 2.120 178.602 176.600 -0.196 0.000 1.007 27 E CA 1.152 57.493 56.400 -0.098 0.000 0.849 27 E CB -0.358 29.290 29.700 -0.087 0.000 0.774 27 E HN 0.962 nan 8.360 nan 0.000 0.506 28 Q N -0.533 119.039 119.800 -0.379 0.000 2.451 28 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 28 Q C -0.217 175.373 176.000 -0.683 0.000 0.947 28 Q CA 0.194 55.636 55.803 -0.602 0.000 0.937 28 Q CB 0.006 28.229 28.738 -0.859 0.000 1.025 28 Q HN 0.259 nan 8.270 nan 0.000 0.511 29 W N 0.240 121.467 121.300 -0.122 0.000 2.478 29 W HA 0.540 5.200 4.660 -0.000 0.000 0.318 29 W C 0.958 177.323 176.519 -0.258 0.000 1.062 29 W CA -0.489 56.750 57.345 -0.177 0.000 1.210 29 W CB 1.573 30.949 29.460 -0.140 0.000 1.325 29 W HN -0.108 nan 8.180 nan 0.000 0.496 30 K N 2.022 122.315 120.400 -0.178 0.000 2.211 30 K HA 0.540 4.859 4.320 -0.000 0.000 0.201 30 K C 0.774 176.985 176.600 -0.648 0.000 1.052 30 K CA 1.133 57.154 56.287 -0.444 0.000 0.973 30 K CB -0.119 32.025 32.500 -0.594 0.000 0.766 30 K HN 0.777 nan 8.250 nan 0.000 0.466 31 G N -1.348 106.965 108.800 -0.811 0.000 2.430 31 G HA2 0.512 4.471 3.960 -0.000 0.000 0.300 31 G HA3 0.512 4.471 3.960 -0.000 0.000 0.300 31 G C -1.839 172.973 174.900 -0.146 0.000 1.330 31 G CA -0.501 44.322 45.100 -0.461 0.000 0.813 31 G HN 0.179 nan 8.290 nan 0.000 0.487 32 I N 0.456 121.114 120.570 0.147 0.000 2.498 32 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 32 I C -0.704 175.529 176.117 0.193 0.000 1.032 32 I CA -0.718 60.659 61.300 0.127 0.000 1.073 32 I CB 2.269 40.280 38.000 0.019 0.000 1.251 32 I HN 0.232 nan 8.210 nan 0.000 0.426 33 I N 5.526 126.161 120.570 0.109 0.000 2.354 33 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 33 I C 0.255 176.362 176.117 -0.017 0.000 1.007 33 I CA -0.436 60.856 61.300 -0.013 0.000 1.167 33 I CB 1.631 39.478 38.000 -0.255 0.000 1.320 33 I HN 0.577 nan 8.210 nan 0.000 0.458 34 A N 6.609 129.428 122.820 -0.003 0.000 2.309 34 A HA 0.608 4.928 4.320 -0.000 0.000 0.298 34 A C -0.225 177.364 177.584 0.009 0.000 1.165 34 A CA -0.444 51.596 52.037 0.005 0.000 0.821 34 A CB 0.827 19.824 19.000 -0.006 0.000 1.102 34 A HN 0.478 nan 8.150 nan 0.000 0.500 35 V N 3.119 123.055 119.914 0.036 0.000 2.389 35 V HA 0.189 4.309 4.120 -0.000 0.000 0.264 35 V C 1.025 177.127 176.094 0.014 0.000 1.049 35 V CA -0.128 62.199 62.300 0.045 0.000 0.932 35 V CB 0.705 32.586 31.823 0.096 0.000 1.011 35 V HN 0.924 nan 8.190 nan 0.000 0.475 36 S N 5.019 120.718 115.700 -0.000 0.000 2.533 36 S HA 0.227 4.697 4.470 -0.000 0.000 0.282 36 S C 1.180 175.771 174.600 -0.015 0.000 1.304 36 S CA -0.203 57.981 58.200 -0.026 0.000 1.063 36 S CB 0.308 63.495 63.200 -0.020 0.000 0.881 36 S HN 0.743 nan 8.310 nan 0.000 0.493 37 R N 3.200 123.675 120.500 -0.042 0.000 2.307 37 R HA 0.153 4.493 4.340 -0.000 0.000 0.200 37 R C 2.368 178.530 176.300 -0.230 0.000 0.893 37 R CA 0.519 56.543 56.100 -0.128 0.000 1.042 37 R CB -0.375 29.838 30.300 -0.145 0.000 1.059 37 R HN 0.749 nan 8.270 nan 0.000 0.530 38 G N 0.916 109.647 108.800 -0.115 0.000 2.469 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 38 G C 1.312 176.159 174.900 -0.088 0.000 1.136 38 G CA 1.042 46.102 45.100 -0.067 0.000 0.759 38 G HN 0.429 nan 8.290 nan 0.000 0.562 39 G N 0.018 108.796 108.800 -0.038 0.000 2.920 39 G HA2 0.177 4.137 3.960 -0.000 0.000 0.208 39 G HA3 0.177 4.137 3.960 -0.000 0.000 0.208 39 G C 1.620 176.488 174.900 -0.054 0.000 1.159 39 G CA 0.045 45.140 45.100 -0.008 0.000 0.784 39 G HN 0.416 nan 8.290 nan 0.000 0.535 40 L N 0.131 121.274 121.223 -0.133 0.000 1.970 40 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 40 L C 2.900 179.722 176.870 -0.080 0.000 1.071 40 L CA 0.911 55.680 54.840 -0.117 0.000 0.751 40 L CB -0.663 41.298 42.059 -0.164 0.000 0.889 40 L HN 0.094 nan 8.230 nan 0.000 0.432 41 V N -0.217 119.625 119.914 -0.119 0.000 2.307 41 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 41 V C -0.199 175.960 176.094 0.108 0.000 1.045 41 V CA 1.917 64.249 62.300 0.053 0.000 1.024 41 V CB -1.550 30.411 31.823 0.230 0.000 0.651 41 V HN 0.308 nan 8.190 nan 0.000 0.449 42 P HA -0.093 nan 4.420 nan 0.000 0.218 42 P C 1.682 179.008 177.300 0.044 0.000 1.149 42 P CA 1.736 64.896 63.100 0.101 0.000 0.817 42 P CB -0.270 31.490 31.700 0.100 0.000 0.785 43 G N 0.033 108.846 108.800 0.021 0.000 2.408 43 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 43 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 43 G C 1.619 176.524 174.900 0.008 0.000 1.150 43 G CA 0.811 45.913 45.100 0.004 0.000 0.776 43 G HN 0.293 nan 8.290 nan 0.000 0.542 44 A N 0.540 123.370 122.820 0.017 0.000 1.930 44 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 44 A C 2.411 180.010 177.584 0.025 0.000 1.175 44 A CA 1.114 53.162 52.037 0.018 0.000 0.627 44 A CB -0.331 18.680 19.000 0.019 0.000 0.815 44 A HN 0.354 nan 8.150 nan 0.000 0.443 45 L N -0.713 120.535 121.223 0.042 0.000 2.056 45 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 45 L C 2.534 179.418 176.870 0.023 0.000 1.078 45 L CA 0.857 55.722 54.840 0.043 0.000 0.749 45 L CB -0.529 41.572 42.059 0.071 0.000 0.901 45 L HN 0.357 nan 8.230 nan 0.000 0.433 46 L N -0.275 120.955 121.223 0.011 0.000 2.056 46 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 46 L C 2.904 179.770 176.870 -0.006 0.000 1.078 46 L CA 1.133 55.968 54.840 -0.009 0.000 0.749 46 L CB -0.736 41.299 42.059 -0.040 0.000 0.901 46 L HN 0.249 nan 8.230 nan 0.000 0.433 47 A N -0.198 122.621 122.820 -0.002 0.000 1.940 47 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 47 A C 2.473 180.065 177.584 0.012 0.000 1.176 47 A CA 1.518 53.559 52.037 0.006 0.000 0.631 47 A CB -0.515 18.491 19.000 0.010 0.000 0.814 47 A HN 0.267 nan 8.150 nan 0.000 0.446 48 R N -0.240 120.267 120.500 0.012 0.000 2.062 48 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 48 R C 1.738 178.047 176.300 0.014 0.000 1.128 48 R CA 1.606 57.713 56.100 0.012 0.000 0.960 48 R CB -0.392 29.915 30.300 0.011 0.000 0.855 48 R HN 0.501 nan 8.270 nan 0.000 0.432 49 E N 0.858 121.067 120.200 0.015 0.000 2.072 49 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 49 E C 2.098 178.713 176.600 0.024 0.000 0.985 49 E CA 0.954 57.364 56.400 0.018 0.000 0.801 49 E CB -0.164 29.546 29.700 0.017 0.000 0.750 49 E HN 0.372 nan 8.360 nan 0.000 0.452 50 L N -0.526 120.714 121.223 0.028 0.000 2.509 50 L HA 0.136 4.476 4.340 -0.000 0.000 0.222 50 L C 1.248 178.145 176.870 0.044 0.000 1.123 50 L CA 0.452 55.321 54.840 0.047 0.000 0.856 50 L CB -0.156 41.939 42.059 0.059 0.000 0.985 50 L HN 0.220 nan 8.230 nan 0.000 0.456 51 G N 1.351 110.169 108.800 0.030 0.000 2.176 51 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 51 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 51 G C 0.110 175.028 174.900 0.031 0.000 1.024 51 G CA -0.181 44.935 45.100 0.026 0.000 0.755 51 G HN 0.297 nan 8.290 nan 0.000 0.507 52 I N -0.126 120.464 120.570 0.033 0.000 2.325 52 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 52 I C 1.605 177.747 176.117 0.043 0.000 1.019 52 I CA -0.604 60.719 61.300 0.040 0.000 1.302 52 I CB 1.071 39.092 38.000 0.034 0.000 1.401 52 I HN 0.094 nan 8.210 nan 0.000 0.485 53 R N 2.554 123.086 120.500 0.054 0.000 2.290 53 R HA 0.043 4.383 4.340 -0.000 0.000 0.197 53 R C 0.376 176.716 176.300 0.067 0.000 0.913 53 R CA 0.014 56.142 56.100 0.047 0.000 1.040 53 R CB 0.048 30.369 30.300 0.035 0.000 0.992 53 R HN 0.542 nan 8.270 nan 0.000 0.500 54 H N 1.100 120.177 119.070 0.012 0.000 3.008 54 H HA 0.236 4.792 4.556 -0.000 0.000 0.268 54 H C -1.145 174.217 175.328 0.058 0.000 1.323 54 H CA -0.317 55.753 56.048 0.038 0.000 1.401 54 H CB 0.268 30.049 29.762 0.033 0.000 1.556 54 H HN -0.209 nan 8.280 nan 0.000 0.502 55 V N 5.473 125.409 119.914 0.037 0.000 2.409 55 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 55 V C -0.121 175.983 176.094 0.018 0.000 1.020 55 V CA -0.708 61.634 62.300 0.070 0.000 0.848 55 V CB 1.444 33.283 31.823 0.026 0.000 0.990 55 V HN 0.767 nan 8.190 nan 0.000 0.430 56 D N 2.331 122.783 120.400 0.086 0.000 2.497 56 D HA 0.798 5.438 4.640 -0.000 0.000 0.243 56 D C -0.235 176.070 176.300 0.009 0.000 1.039 56 D CA -0.015 54.004 54.000 0.032 0.000 1.052 56 D CB 2.678 43.522 40.800 0.072 0.000 1.344 56 D HN 0.689 nan 8.370 nan 0.000 0.553 57 T N -2.695 111.855 114.554 -0.006 0.000 2.901 57 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 57 T C -1.180 173.524 174.700 0.007 0.000 1.084 57 T CA -0.863 61.232 62.100 -0.007 0.000 1.008 57 T CB 1.398 70.262 68.868 -0.008 0.000 1.170 57 T HN 0.143 nan 8.240 nan 0.000 0.509 58 V N 1.070 120.997 119.914 0.022 0.000 2.447 58 V HA 0.531 4.651 4.120 -0.000 0.000 0.292 58 V C -1.029 175.089 176.094 0.040 0.000 1.021 58 V CA -0.711 61.626 62.300 0.061 0.000 0.850 58 V CB 0.254 32.163 31.823 0.142 0.000 1.005 58 V HN 1.283 nan 8.190 nan 0.000 0.426 59 C N 7.834 127.151 119.300 0.029 0.000 2.273 59 C HA 0.664 5.124 4.460 -0.000 0.000 0.328 59 C C 0.066 175.065 174.990 0.016 0.000 1.275 59 C CA -0.783 58.245 59.018 0.017 0.000 1.704 59 C CB -0.393 27.352 27.740 0.010 0.000 2.326 59 C HN 0.727 nan 8.230 nan 0.000 0.517 60 I N 2.568 123.148 120.570 0.016 0.000 2.498 60 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 60 I C 0.059 176.185 176.117 0.014 0.000 1.032 60 I CA 0.186 61.493 61.300 0.011 0.000 1.073 60 I CB 1.906 39.911 38.000 0.009 0.000 1.251 60 I HN 0.611 nan 8.210 nan 0.000 0.426 61 S N 3.413 119.119 115.700 0.011 0.000 2.648 61 S HA 0.862 5.332 4.470 -0.000 0.000 0.305 61 S C -0.331 174.277 174.600 0.013 0.000 1.094 61 S CA -0.288 57.920 58.200 0.014 0.000 0.983 61 S CB 1.745 64.953 63.200 0.012 0.000 1.101 61 S HN 0.771 nan 8.310 nan 0.000 0.514 62 S N 0.697 116.407 115.700 0.018 0.000 2.472 62 S HA 0.803 5.273 4.470 -0.000 0.000 0.303 62 S C -0.441 174.167 174.600 0.013 0.000 1.099 62 S CA -0.464 57.745 58.200 0.016 0.000 1.077 62 S CB 0.242 63.456 63.200 0.024 0.000 1.031 62 S HN 1.171 nan 8.310 nan 0.000 0.487 68 Q N 0.168 119.969 119.800 0.002 0.000 2.256 68 Q HA 0.695 5.035 4.340 -0.000 0.000 0.232 68 Q C 0.094 176.096 176.000 0.004 0.000 0.965 68 Q CA -0.250 55.554 55.803 0.002 0.000 0.908 68 Q CB 0.817 29.555 28.738 0.000 0.000 1.209 68 Q HN 0.841 nan 8.270 nan 0.000 0.489 69 R N 0.393 120.896 120.500 0.005 0.000 2.275 69 R HA 0.528 4.868 4.340 -0.000 0.000 0.326 69 R C -0.407 175.895 176.300 0.004 0.000 0.973 69 R CA -0.172 55.932 56.100 0.007 0.000 0.854 69 R CB 0.046 30.353 30.300 0.011 0.000 1.156 69 R HN 0.743 nan 8.270 nan 0.000 0.487 70 E N 2.427 122.628 120.200 0.002 0.000 2.231 70 E HA 0.670 5.020 4.350 -0.000 0.000 0.277 70 E C -0.095 176.504 176.600 -0.002 0.000 0.999 70 E CA -0.681 55.718 56.400 -0.002 0.000 0.827 70 E CB 0.974 30.672 29.700 -0.004 0.000 1.101 70 E HN 0.637 nan 8.360 nan 0.000 0.393 71 L N 1.232 122.451 121.223 -0.007 0.000 2.418 71 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 71 L C 0.544 177.408 176.870 -0.010 0.000 1.143 71 L CA -0.390 54.446 54.840 -0.008 0.000 0.809 71 L CB 1.185 43.235 42.059 -0.015 0.000 1.124 71 L HN 0.671 nan 8.230 nan 0.000 0.456 72 K N 1.947 122.342 120.400 -0.008 0.000 2.637 72 K HA 0.520 4.840 4.320 -0.000 0.000 0.248 72 K C -1.091 175.505 176.600 -0.008 0.000 0.971 72 K CA -0.532 55.750 56.287 -0.008 0.000 0.858 72 K CB 1.786 34.285 32.500 -0.003 0.000 1.170 72 K HN 0.468 nan 8.250 nan 0.000 0.443 73 V N 6.754 126.659 119.914 -0.014 0.000 2.370 73 V HA 0.181 4.301 4.120 -0.000 0.000 0.257 73 V C 0.952 177.042 176.094 -0.006 0.000 1.064 73 V CA 0.023 62.316 62.300 -0.012 0.000 0.975 73 V CB 0.095 31.902 31.823 -0.025 0.000 1.067 73 V HN 0.891 nan 8.190 nan 0.000 0.485 74 L N 2.758 123.981 121.223 0.000 0.000 2.072 74 L HA 0.146 4.486 4.340 -0.000 0.000 0.205 74 L C 1.302 178.174 176.870 0.003 0.000 1.079 74 L CA 1.167 56.008 54.840 0.002 0.000 0.752 74 L CB -0.129 41.933 42.059 0.004 0.000 0.906 74 L HN 0.699 nan 8.230 nan 0.000 0.436 75 K N 0.188 120.592 120.400 0.007 0.000 2.498 75 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 75 K C -1.575 175.039 176.600 0.023 0.000 0.933 75 K CA -0.542 55.752 56.287 0.011 0.000 0.806 75 K CB 2.802 35.308 32.500 0.010 0.000 1.301 75 K HN -0.093 nan 8.250 nan 0.000 0.432 76 R N 1.969 122.486 120.500 0.029 0.000 2.686 76 R HA 0.614 4.954 4.340 -0.000 0.000 0.283 76 R C -1.287 175.059 176.300 0.076 0.000 0.978 76 R CA -0.537 55.599 56.100 0.059 0.000 0.897 76 R CB 1.949 32.263 30.300 0.023 0.000 1.192 76 R HN 0.680 nan 8.270 nan 0.000 0.457 77 A N 3.151 126.055 122.820 0.141 0.000 2.331 77 A HA 0.278 4.598 4.320 -0.000 0.000 0.283 77 A C -0.337 177.316 177.584 0.115 0.000 1.142 77 A CA -0.460 51.623 52.037 0.077 0.000 0.812 77 A CB 0.490 19.462 19.000 -0.047 0.000 1.074 77 A HN 0.813 nan 8.150 nan 0.000 0.497 78 E N 0.631 120.854 120.200 0.039 0.000 2.392 78 E HA 0.433 4.783 4.350 -0.000 0.000 0.264 78 E C 0.641 177.241 176.600 0.000 0.000 1.024 78 E CA 1.049 57.468 56.400 0.031 0.000 0.903 78 E CB 0.621 30.337 29.700 0.026 0.000 0.963 78 E HN 1.306 nan 8.360 nan 0.000 0.432 79 G N 2.486 111.302 108.800 0.028 0.000 2.603 79 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 79 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 79 G C -0.326 174.633 174.900 0.099 0.000 1.286 79 G CA -0.209 44.904 45.100 0.022 0.000 0.871 79 G HN 0.682 nan 8.290 nan 0.000 0.568 80 D N -0.970 119.485 120.400 0.091 0.000 2.340 80 D HA 0.428 5.068 4.640 -0.000 0.000 0.217 80 D C 1.741 178.173 176.300 0.221 0.000 1.081 80 D CA 0.986 55.060 54.000 0.124 0.000 0.842 80 D CB 0.023 40.862 40.800 0.065 0.000 0.934 80 D HN 2.232 nan 8.370 nan 0.000 0.511 81 G N 0.551 109.451 108.800 0.166 0.000 2.143 81 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.249 81 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.249 81 G C -0.045 175.035 174.900 0.301 0.000 0.981 81 G CA 0.071 45.243 45.100 0.120 0.000 0.665 81 G HN 0.545 nan 8.290 nan 0.000 0.528 82 E N 0.270 120.640 120.200 0.282 0.000 2.351 82 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 82 E C 1.516 178.335 176.600 0.366 0.000 1.031 82 E CA 0.834 57.401 56.400 0.278 0.000 0.911 82 E CB -0.339 29.470 29.700 0.180 0.000 0.986 82 E HN 1.507 nan 8.360 nan 0.000 0.446 83 G N 3.837 112.826 108.800 0.315 0.000 2.143 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 83 G C -0.301 174.753 174.900 0.258 0.000 0.981 83 G CA 0.095 45.337 45.100 0.237 0.000 0.665 83 G HN 0.459 nan 8.290 nan 0.000 0.528 84 F N -0.225 119.875 119.950 0.249 0.000 2.523 84 F HA 0.757 5.284 4.527 -0.000 0.000 0.329 84 F C 0.745 176.543 175.800 -0.003 0.000 1.061 84 F CA -1.209 56.854 58.000 0.104 0.000 0.967 84 F CB 1.437 40.424 39.000 -0.021 0.000 1.218 84 F HN -0.059 nan 8.300 nan 0.000 0.480 85 I N 2.671 123.239 120.570 -0.003 0.000 2.354 85 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 85 I C -1.040 175.067 176.117 -0.016 0.000 0.989 85 I CA -0.850 60.336 61.300 -0.190 0.000 1.188 85 I CB 1.572 39.280 38.000 -0.486 0.000 1.342 85 I HN 0.112 nan 8.210 nan 0.000 0.457 86 V N 7.611 127.558 119.914 0.055 0.000 2.347 86 V HA 0.412 4.532 4.120 -0.000 0.000 0.280 86 V C -0.274 175.941 176.094 0.201 0.000 1.021 86 V CA -0.508 61.864 62.300 0.120 0.000 0.847 86 V CB 1.772 33.693 31.823 0.163 0.000 0.990 86 V HN 0.492 nan 8.190 nan 0.000 0.444 87 I N 4.364 125.004 120.570 0.117 0.000 2.509 87 I HA 0.713 4.883 4.170 -0.000 0.000 0.293 87 I C -1.006 175.179 176.117 0.114 0.000 1.020 87 I CA 0.203 61.542 61.300 0.065 0.000 1.088 87 I CB 1.915 39.909 38.000 -0.010 0.000 1.267 87 I HN 0.618 nan 8.210 nan 0.000 0.430 88 D N 3.899 124.354 120.400 0.092 0.000 2.547 88 D HA 0.246 4.886 4.640 -0.000 0.000 0.231 88 D C 0.202 176.548 176.300 0.076 0.000 1.099 88 D CA -0.256 53.817 54.000 0.122 0.000 0.901 88 D CB 1.902 42.845 40.800 0.237 0.000 1.478 88 D HN 0.641 nan 8.370 nan 0.000 0.471 89 D N 1.177 121.661 120.400 0.140 0.000 2.144 89 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 89 D C 0.838 177.258 176.300 0.200 0.000 0.978 89 D CA 0.983 55.115 54.000 0.220 0.000 0.833 89 D CB 0.036 41.080 40.800 0.407 0.000 0.961 89 D HN 0.351 nan 8.370 nan 0.000 0.470 90 L N -3.741 117.564 121.223 0.136 0.000 2.838 90 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 90 L C -1.603 175.289 176.870 0.035 0.000 1.040 90 L CA -1.300 53.596 54.840 0.094 0.000 0.906 90 L CB 2.316 44.442 42.059 0.111 0.000 1.501 90 L HN -0.276 nan 8.230 nan 0.000 0.407 91 V N 1.273 121.178 119.914 -0.014 0.000 2.482 91 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 91 V C -0.335 175.731 176.094 -0.047 0.000 1.026 91 V CA -0.175 62.120 62.300 -0.009 0.000 0.856 91 V CB 1.091 32.900 31.823 -0.023 0.000 1.001 91 V HN 0.990 nan 8.190 nan 0.000 0.424 92 D N 3.118 123.501 120.400 -0.028 0.000 2.429 92 D HA -0.048 4.592 4.640 -0.000 0.000 0.242 92 D C 1.787 178.071 176.300 -0.027 0.000 1.076 92 D CA 1.908 55.883 54.000 -0.042 0.000 0.955 92 D CB 0.795 41.577 40.800 -0.030 0.000 1.076 92 D HN 0.634 nan 8.370 nan 0.000 0.448 93 T N -3.528 111.024 114.554 -0.002 0.000 2.990 93 T HA 0.354 4.704 4.350 -0.000 0.000 0.249 93 T C 1.490 176.197 174.700 0.012 0.000 1.039 93 T CA 0.837 62.939 62.100 0.002 0.000 1.036 93 T CB 1.034 69.909 68.868 0.012 0.000 0.994 93 T HN 0.320 nan 8.240 nan 0.000 0.489 94 G N 0.563 109.379 108.800 0.028 0.000 2.130 94 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 94 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 94 G C 0.954 175.874 174.900 0.033 0.000 0.999 94 G CA 0.075 45.204 45.100 0.049 0.000 0.686 94 G HN 0.843 nan 8.290 nan 0.000 0.515 95 G N 0.439 109.256 108.800 0.027 0.000 2.453 95 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 95 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 95 G C 1.949 176.853 174.900 0.006 0.000 1.201 95 G CA 2.415 47.524 45.100 0.015 0.000 0.784 95 G HN 1.407 nan 8.290 nan 0.000 0.545 96 T N -0.451 114.114 114.554 0.018 0.000 2.915 96 T HA 0.233 4.583 4.350 -0.000 0.000 0.269 96 T C 2.523 177.202 174.700 -0.034 0.000 1.071 96 T CA 1.511 63.613 62.100 0.003 0.000 1.132 96 T CB -0.255 68.631 68.868 0.030 0.000 0.878 96 T HN 0.342 nan 8.240 nan 0.000 0.479 97 A N 1.220 124.039 122.820 -0.003 0.000 1.972 97 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 97 A C 2.569 180.067 177.584 -0.144 0.000 1.169 97 A CA 1.431 53.427 52.037 -0.069 0.000 0.635 97 A CB -1.024 18.078 19.000 0.169 0.000 0.810 97 A HN 0.422 nan 8.150 nan 0.000 0.446 98 V N -0.309 119.566 119.914 -0.065 0.000 2.358 98 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 98 V C 3.018 179.056 176.094 -0.093 0.000 1.047 98 V CA 1.795 64.057 62.300 -0.064 0.000 1.035 98 V CB -1.137 30.667 31.823 -0.032 0.000 0.658 98 V HN 0.606 nan 8.190 nan 0.000 0.452 99 A N 0.040 122.805 122.820 -0.092 0.000 1.898 99 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 99 A C 2.162 179.659 177.584 -0.146 0.000 1.181 99 A CA 1.774 53.750 52.037 -0.101 0.000 0.620 99 A CB -0.491 18.464 19.000 -0.074 0.000 0.819 99 A HN 0.513 nan 8.150 nan 0.000 0.442 100 I N -1.268 119.195 120.570 -0.178 0.000 2.252 100 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 100 I C 2.673 178.672 176.117 -0.196 0.000 1.102 100 I CA 0.815 62.000 61.300 -0.192 0.000 1.385 100 I CB -0.336 37.465 38.000 -0.331 0.000 1.064 100 I HN 0.164 nan 8.210 nan 0.000 0.414 101 R N 0.821 121.179 120.500 -0.237 0.000 2.105 101 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 101 R C 2.061 178.299 176.300 -0.102 0.000 1.135 101 R CA 1.397 57.410 56.100 -0.145 0.000 0.967 101 R CB -0.608 29.628 30.300 -0.107 0.000 0.861 101 R HN 0.505 nan 8.270 nan 0.000 0.442 102 E N -0.017 120.107 120.200 -0.127 0.000 2.072 102 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 102 E C 1.959 178.444 176.600 -0.190 0.000 0.985 102 E CA 1.044 57.370 56.400 -0.125 0.000 0.801 102 E CB 0.066 29.698 29.700 -0.114 0.000 0.750 102 E HN 0.237 nan 8.360 nan 0.000 0.452 103 M N -0.499 118.911 119.600 -0.317 0.000 2.200 103 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 103 M C 0.104 175.968 176.300 -0.726 0.000 1.066 103 M CA 1.085 56.027 55.300 -0.597 0.000 1.127 103 M CB 0.270 32.337 32.600 -0.888 0.000 1.379 103 M HN 0.058 nan 8.290 nan 0.000 0.420 104 Y N -1.472 118.779 120.300 -0.081 0.000 2.748 104 Y HA 0.321 4.871 4.550 -0.000 0.000 0.359 104 Y C -2.016 173.868 175.900 -0.026 0.000 1.030 104 Y CA -2.561 55.505 58.100 -0.057 0.000 1.169 104 Y CB -0.366 38.053 38.460 -0.068 0.000 1.127 104 Y HN 0.017 nan 8.280 nan 0.000 0.644 105 P HA -0.109 nan 4.420 nan 0.000 0.219 105 P C 0.908 178.275 177.300 0.112 0.000 1.150 105 P CA 1.535 64.674 63.100 0.065 0.000 0.814 105 P CB 0.399 32.118 31.700 0.032 0.000 0.787 106 K N -0.929 119.554 120.400 0.138 0.000 2.444 106 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 106 K C 0.903 177.639 176.600 0.226 0.000 1.024 106 K CA -0.187 56.199 56.287 0.164 0.000 1.077 106 K CB 0.030 32.619 32.500 0.148 0.000 0.833 106 K HN 0.085 nan 8.250 nan 0.000 0.517 107 A N 1.146 124.108 122.820 0.237 0.000 2.332 107 A HA 0.095 4.415 4.320 -0.000 0.000 0.258 107 A C -0.726 177.040 177.584 0.304 0.000 1.087 107 A CA -0.187 52.013 52.037 0.271 0.000 0.802 107 A CB 0.093 19.213 19.000 0.201 0.000 1.042 107 A HN 0.295 nan 8.150 nan 0.000 0.489 108 H N 1.011 120.199 119.070 0.197 0.000 2.818 108 H HA 0.398 4.954 4.556 -0.000 0.000 0.269 108 H C -1.017 174.394 175.328 0.138 0.000 1.277 108 H CA -0.666 55.480 56.048 0.164 0.000 1.290 108 H CB -0.282 29.559 29.762 0.132 0.000 1.479 108 H HN 0.440 nan 8.280 nan 0.000 0.507 109 F N 6.632 126.487 119.950 -0.158 0.000 2.506 109 F HA 0.318 4.845 4.527 -0.000 0.000 0.371 109 F C -0.522 175.148 175.800 -0.218 0.000 1.078 109 F CA -0.478 57.440 58.000 -0.137 0.000 1.195 109 F CB -0.188 38.780 39.000 -0.054 0.000 1.099 109 F HN 0.295 nan 8.300 nan 0.000 0.548 110 V N 2.684 122.291 119.914 -0.512 0.000 3.078 110 V HA 0.946 5.066 4.120 -0.000 0.000 0.311 110 V C -0.582 175.198 176.094 -0.523 0.000 1.138 110 V CA -0.264 61.735 62.300 -0.502 0.000 1.007 110 V CB 1.514 33.182 31.823 -0.258 0.000 1.045 110 V HN 0.935 nan 8.190 nan 0.000 0.432 111 T N -0.403 113.935 114.554 -0.361 0.000 2.841 111 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 111 T C 0.373 174.987 174.700 -0.143 0.000 1.166 111 T CA -0.668 61.291 62.100 -0.234 0.000 1.007 111 T CB 1.797 70.519 68.868 -0.244 0.000 1.253 111 T HN 0.503 nan 8.240 nan 0.000 0.511 112 I N -0.672 119.809 120.570 -0.148 0.000 2.296 112 I HA 0.267 4.437 4.170 -0.000 0.000 0.242 112 I C 0.491 176.324 176.117 -0.473 0.000 1.087 112 I CA 0.723 61.815 61.300 -0.347 0.000 1.393 112 I CB -0.783 36.932 38.000 -0.474 0.000 1.093 112 I HN 0.523 nan 8.210 nan 0.000 0.421 113 F N 0.369 120.301 119.950 -0.029 0.000 2.483 113 F HA 0.680 5.207 4.527 -0.000 0.000 0.329 113 F C 0.186 175.900 175.800 -0.143 0.000 1.064 113 F CA -0.923 57.033 58.000 -0.073 0.000 0.986 113 F CB 1.360 40.294 39.000 -0.109 0.000 1.218 113 F HN -0.075 nan 8.300 nan 0.000 0.484 114 A N 2.000 124.796 122.820 -0.040 0.000 2.491 114 A HA 0.592 4.912 4.320 -0.000 0.000 0.293 114 A C -1.125 176.294 177.584 -0.276 0.000 1.047 114 A CA -1.019 50.835 52.037 -0.305 0.000 0.735 114 A CB 1.134 19.627 19.000 -0.845 0.000 1.281 114 A HN 0.723 nan 8.150 nan 0.000 0.398 115 K N 2.728 123.007 120.400 -0.201 0.000 2.087 115 K HA 0.417 4.737 4.320 -0.000 0.000 0.255 115 K C -1.899 174.606 176.600 -0.159 0.000 0.988 115 K CA -1.967 54.227 56.287 -0.156 0.000 0.915 115 K CB 1.169 33.602 32.500 -0.112 0.000 1.043 115 K HN 0.260 nan 8.250 nan 0.000 0.457 116 P HA -0.306 nan 4.420 nan 0.000 0.217 116 P C 0.904 178.159 177.300 -0.075 0.000 1.158 116 P CA 1.770 64.816 63.100 -0.090 0.000 0.887 116 P CB 0.131 31.797 31.700 -0.057 0.000 0.792 117 A N -0.668 122.117 122.820 -0.059 0.000 1.902 117 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 117 A C 2.332 179.892 177.584 -0.041 0.000 1.181 117 A CA 2.032 54.045 52.037 -0.039 0.000 0.623 117 A CB -1.655 17.329 19.000 -0.026 0.000 0.818 117 A HN 0.328 nan 8.150 nan 0.000 0.443 118 G N -1.697 107.068 108.800 -0.058 0.000 3.088 118 G HA2 0.081 4.040 3.960 -0.000 0.000 0.217 118 G HA3 0.081 4.040 3.960 -0.000 0.000 0.217 118 G C 1.344 176.192 174.900 -0.088 0.000 1.159 118 G CA 0.472 45.544 45.100 -0.046 0.000 0.760 118 G HN 0.495 nan 8.290 nan 0.000 0.550 119 R N 0.851 121.263 120.500 -0.148 0.000 2.105 119 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 119 R C -0.450 175.790 176.300 -0.101 0.000 1.135 119 R CA 1.327 57.290 56.100 -0.228 0.000 0.967 119 R CB -0.557 29.595 30.300 -0.247 0.000 0.861 119 R HN 0.253 nan 8.270 nan 0.000 0.442 120 P HA -0.053 nan 4.420 nan 0.000 0.225 120 P C 0.710 178.030 177.300 0.034 0.000 1.156 120 P CA 0.918 64.022 63.100 0.007 0.000 0.787 120 P CB 0.096 31.801 31.700 0.009 0.000 0.802 121 L N -1.397 119.852 121.223 0.044 0.000 2.478 121 L HA 0.033 4.373 4.340 -0.000 0.000 0.223 121 L C 0.897 177.882 176.870 0.192 0.000 1.140 121 L CA 0.094 55.000 54.840 0.111 0.000 0.842 121 L CB -0.453 41.683 42.059 0.127 0.000 0.953 121 L HN -0.094 nan 8.230 nan 0.000 0.452 122 V N -4.877 115.084 119.914 0.080 0.000 2.612 122 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 122 V C 0.537 176.626 176.094 -0.009 0.000 1.046 122 V CA -0.760 61.530 62.300 -0.017 0.000 0.946 122 V CB 1.800 33.482 31.823 -0.235 0.000 1.003 122 V HN -0.034 nan 8.190 nan 0.000 0.459 123 D N 1.186 121.530 120.400 -0.092 0.000 2.224 123 D HA 0.097 4.737 4.640 -0.000 0.000 0.205 123 D C 0.173 176.427 176.300 -0.078 0.000 0.965 123 D CA 1.633 55.564 54.000 -0.116 0.000 0.852 123 D CB 0.358 40.916 40.800 -0.403 0.000 0.947 123 D HN 0.854 nan 8.370 nan 0.000 0.494 124 D N -1.790 118.543 120.400 -0.112 0.000 2.706 124 D HA 0.209 4.849 4.640 -0.000 0.000 0.227 124 D C -1.529 174.764 176.300 -0.011 0.000 1.233 124 D CA -0.683 53.293 54.000 -0.039 0.000 0.768 124 D CB 1.010 41.796 40.800 -0.023 0.000 1.490 124 D HN -0.060 nan 8.370 nan 0.000 0.458 125 Y N -0.240 119.971 120.300 -0.148 0.000 2.705 125 Y HA 0.646 5.195 4.550 -0.000 0.000 0.332 125 Y C -0.664 175.140 175.900 -0.160 0.000 1.221 125 Y CA -0.856 57.137 58.100 -0.179 0.000 1.059 125 Y CB 0.338 38.692 38.460 -0.176 0.000 1.298 125 Y HN 0.060 nan 8.280 nan 0.000 0.459 126 V N -0.035 119.761 119.914 -0.197 0.000 2.743 126 V HA 0.202 4.322 4.120 -0.000 0.000 0.237 126 V C -0.064 175.877 176.094 -0.254 0.000 1.113 126 V CA 0.489 62.611 62.300 -0.298 0.000 1.141 126 V CB 0.666 32.321 31.823 -0.280 0.000 0.873 126 V HN 0.572 nan 8.190 nan 0.000 0.486 127 V N 1.042 120.864 119.914 -0.154 0.000 2.555 127 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 127 V C -0.972 175.235 176.094 0.188 0.000 1.038 127 V CA -0.807 61.465 62.300 -0.047 0.000 0.887 127 V CB 1.813 33.537 31.823 -0.166 0.000 0.991 127 V HN 0.314 nan 8.190 nan 0.000 0.434 128 D N 4.234 124.723 120.400 0.148 0.000 2.264 128 D HA 0.449 5.089 4.640 -0.000 0.000 0.250 128 D C -0.716 175.546 176.300 -0.063 0.000 1.113 128 D CA -0.046 54.004 54.000 0.083 0.000 0.871 128 D CB 1.911 42.768 40.800 0.095 0.000 1.167 128 D HN 0.172 nan 8.370 nan 0.000 0.447 129 I N 3.137 123.635 120.570 -0.120 0.000 2.545 129 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 129 I C -2.336 173.687 176.117 -0.157 0.000 1.040 129 I CA -2.504 58.666 61.300 -0.217 0.000 1.068 129 I CB 1.672 39.494 38.000 -0.296 0.000 1.251 129 I HN -0.079 nan 8.210 nan 0.000 0.424 130 P HA 0.095 nan 4.420 nan 0.000 0.269 130 P C 0.554 177.809 177.300 -0.076 0.000 1.215 130 P CA -0.033 63.015 63.100 -0.087 0.000 0.780 130 P CB 0.841 32.501 31.700 -0.067 0.000 0.898 131 Q N 2.308 122.077 119.800 -0.052 0.000 2.135 131 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 131 Q C 1.068 177.061 176.000 -0.012 0.000 0.981 131 Q CA 2.167 57.948 55.803 -0.036 0.000 0.856 131 Q CB -0.592 28.131 28.738 -0.025 0.000 0.902 131 Q HN 0.500 nan 8.270 nan 0.000 0.425 132 D N -1.927 118.470 120.400 -0.004 0.000 2.340 132 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 132 D C -0.344 175.981 176.300 0.042 0.000 1.039 132 D CA 0.172 54.185 54.000 0.021 0.000 0.866 132 D CB -0.252 40.556 40.800 0.014 0.000 0.913 132 D HN -0.058 nan 8.370 nan 0.000 0.523 133 T N 1.116 115.680 114.554 0.017 0.000 2.767 133 T HA 0.100 4.450 4.350 -0.000 0.000 0.288 133 T C -0.655 174.082 174.700 0.061 0.000 0.963 133 T CA -0.810 61.310 62.100 0.034 0.000 1.019 133 T CB 0.996 69.844 68.868 -0.034 0.000 0.923 133 T HN 0.197 nan 8.240 nan 0.000 0.468 134 W N 6.034 127.303 121.300 -0.052 0.000 2.335 134 W HA 0.418 5.078 4.660 -0.000 0.000 0.306 134 W C -1.197 175.277 176.519 -0.075 0.000 1.216 134 W CA -1.006 56.301 57.345 -0.063 0.000 1.237 134 W CB 0.250 29.679 29.460 -0.052 0.000 1.243 134 W HN 0.551 nan 8.180 nan 0.000 0.493 135 I N 5.343 125.494 120.570 -0.698 0.000 2.312 135 I HA -0.014 4.155 4.170 -0.000 0.000 0.291 135 I C 0.085 175.786 176.117 -0.694 0.000 1.031 135 I CA -0.064 60.885 61.300 -0.585 0.000 1.293 135 I CB 0.975 38.557 38.000 -0.698 0.000 1.403 135 I HN 0.351 nan 8.210 nan 0.000 0.484 136 E N 6.541 126.536 120.200 -0.341 0.000 2.044 136 E HA 0.132 4.482 4.350 -0.000 0.000 0.282 136 E C -0.590 175.752 176.600 -0.429 0.000 1.031 136 E CA -0.473 55.790 56.400 -0.228 0.000 0.824 136 E CB 0.535 30.202 29.700 -0.056 0.000 1.076 136 E HN 0.333 nan 8.360 nan 0.000 0.395 137 Q N 4.254 123.696 119.800 -0.596 0.000 2.368 137 Q HA 0.146 4.486 4.340 -0.000 0.000 0.237 137 Q C -1.713 173.657 176.000 -1.051 0.000 0.987 137 Q CA -1.901 53.299 55.803 -1.005 0.000 0.896 137 Q CB 0.484 28.235 28.738 -1.645 0.000 1.241 137 Q HN 0.420 nan 8.270 nan 0.000 0.485 138 P HA -0.155 nan 4.420 nan 0.000 0.216 138 P C 0.834 177.624 177.300 -0.849 0.000 1.150 138 P CA 1.484 63.842 63.100 -1.237 0.000 0.837 138 P CB -0.159 30.259 31.700 -2.137 0.000 0.786 139 W N -0.527 120.482 121.300 -0.485 0.000 2.611 139 W HA 0.028 4.688 4.660 -0.000 0.000 0.251 139 W C 0.618 177.144 176.519 0.011 0.000 1.265 139 W CA 0.607 57.919 57.345 -0.056 0.000 1.295 139 W CB -1.558 27.936 29.460 0.058 0.000 1.129 139 W HN -0.113 nan 8.180 nan 0.000 0.630 140 D N 0.240 120.575 120.400 -0.109 0.000 2.349 140 D HA 0.117 4.757 4.640 -0.000 0.000 0.214 140 D C 0.895 177.186 176.300 -0.016 0.000 1.063 140 D CA 0.576 54.578 54.000 0.003 0.000 0.847 140 D CB 0.010 40.794 40.800 -0.027 0.000 0.933 140 D HN 0.232 nan 8.370 nan 0.000 0.513 141 M N -0.620 118.940 119.600 -0.066 0.000 2.852 141 M HA 0.627 5.107 4.480 -0.000 0.000 0.301 141 M C 0.280 176.609 176.300 0.049 0.000 1.229 141 M CA -0.762 54.517 55.300 -0.034 0.000 0.832 141 M CB 2.642 35.177 32.600 -0.109 0.000 1.726 141 M HN -0.135 nan 8.290 nan 0.000 0.497 142 G N -0.368 108.463 108.800 0.052 0.000 2.601 142 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 142 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 142 G C -1.982 172.960 174.900 0.069 0.000 1.456 142 G CA -0.644 44.513 45.100 0.095 0.000 0.804 142 G HN 0.476 nan 8.290 nan 0.000 0.499 143 V N 1.430 121.393 119.914 0.082 0.000 2.339 143 V HA 0.498 4.618 4.120 -0.000 0.000 0.261 143 V C 0.665 176.798 176.094 0.065 0.000 1.058 143 V CA -0.235 62.103 62.300 0.062 0.000 0.897 143 V CB 0.062 31.924 31.823 0.066 0.000 1.052 143 V HN 1.018 nan 8.190 nan 0.000 0.480 144 V N 2.322 122.271 119.914 0.058 0.000 3.126 144 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 144 V C -0.465 175.690 176.094 0.102 0.000 1.138 144 V CA -1.287 61.067 62.300 0.090 0.000 1.034 144 V CB 1.978 33.852 31.823 0.085 0.000 1.075 144 V HN 0.484 nan 8.190 nan 0.000 0.442 145 F N 1.891 121.848 119.950 0.011 0.000 2.578 145 F HA 0.569 5.096 4.527 -0.000 0.000 0.376 145 F C -0.127 175.676 175.800 0.004 0.000 1.085 145 F CA 0.264 58.268 58.000 0.007 0.000 1.260 145 F CB 0.684 39.688 39.000 0.007 0.000 1.095 145 F HN 0.404 nan 8.300 nan 0.000 0.573 146 V N 8.013 127.438 119.914 -0.815 0.000 2.407 146 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 146 V C -2.024 173.528 176.094 -0.903 0.000 1.018 146 V CA -1.803 60.141 62.300 -0.593 0.000 0.842 146 V CB 1.311 32.951 31.823 -0.306 0.000 0.996 146 V HN 0.690 nan 8.190 nan 0.000 0.426 147 P HA 0.204 nan 4.420 nan 0.000 0.266 147 P C -2.492 174.692 177.300 -0.194 0.000 1.193 147 P CA -0.568 62.373 63.100 -0.266 0.000 0.770 147 P CB -0.168 31.532 31.700 0.001 0.000 0.836 148 P HA 0.163 nan 4.420 nan 0.000 0.271 148 P C 0.820 178.097 177.300 -0.039 0.000 1.218 148 P CA -0.065 62.997 63.100 -0.062 0.000 0.780 148 P CB 0.368 32.063 31.700 -0.008 0.000 0.901 149 I N -0.233 120.313 120.570 -0.039 0.000 2.700 149 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 149 I C 0.999 177.109 176.117 -0.013 0.000 1.219 149 I CA 0.905 62.188 61.300 -0.027 0.000 1.463 149 I CB -0.288 37.696 38.000 -0.027 0.000 1.092 149 I HN 0.519 nan 8.210 nan 0.000 0.452 150 S N 0.000 115.696 115.700 -0.007 0.000 2.498 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 150 S CA 0.000 58.201 58.200 0.002 0.000 1.107 150 S CB 0.000 63.204 63.200 0.006 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517