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 2az5_1_A DATA FIRST_RESID 10 DATA SEQUENCE DKPVAHVVAN PQAEGQLQWL NXXXXXLLAN GVELRDNQLV VPSEGLYLIY DATA SEQUENCE SQVLFKGQGc PSTHVLLTHT ISRIAVSYQT KVNLLSAIKS PcXXXXXXXX DATA SEQUENCE XXXPWYEPIY LGGVFQLEKG DRLSAEINRP DYLDFAESGQ VYFGIIAL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.294 176.300 -0.009 0.000 2.045 10 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 10 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 11 K N 1.511 121.900 120.400 -0.019 0.000 2.276 11 K HA 0.501 4.821 4.320 -0.000 0.000 0.283 11 K C -2.708 173.887 176.600 -0.009 0.000 1.044 11 K CA -1.424 54.844 56.287 -0.032 0.000 0.944 11 K CB 1.476 33.941 32.500 -0.059 0.000 1.012 11 K HN 0.164 nan 8.250 nan 0.000 0.472 12 P HA -0.086 nan 4.420 nan 0.000 0.264 12 P C -1.081 176.266 177.300 0.079 0.000 1.183 12 P CA -0.022 63.123 63.100 0.075 0.000 0.763 12 P CB 0.636 32.450 31.700 0.189 0.000 0.807 13 V N 2.117 122.067 119.914 0.060 0.000 3.048 13 V HA 0.821 4.941 4.120 -0.000 0.000 0.303 13 V C -1.624 174.480 176.094 0.017 0.000 1.214 13 V CA -0.573 61.758 62.300 0.052 0.000 0.984 13 V CB 2.070 33.919 31.823 0.042 0.000 1.054 13 V HN 0.687 nan 8.190 nan 0.000 0.430 14 A N 3.860 126.672 122.820 -0.013 0.000 2.572 14 A HA 0.902 5.222 4.320 -0.000 0.000 0.295 14 A C -1.470 176.089 177.584 -0.043 0.000 1.072 14 A CA -0.311 51.684 52.037 -0.069 0.000 0.691 14 A CB 1.766 20.652 19.000 -0.191 0.000 1.291 14 A HN 1.751 nan 8.150 nan 0.000 0.404 15 H N 0.059 119.050 119.070 -0.131 0.000 3.221 15 H HA 0.493 5.049 4.556 -0.000 0.000 0.324 15 H C -1.296 174.004 175.328 -0.046 0.000 1.212 15 H CA -0.293 55.695 56.048 -0.099 0.000 1.624 15 H CB 1.068 30.839 29.762 0.014 0.000 1.899 15 H HN 0.974 nan 8.280 nan 0.000 0.538 16 V N 3.141 122.898 119.914 -0.262 0.000 2.547 16 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 16 V C -0.040 176.111 176.094 0.096 0.000 1.040 16 V CA -0.478 61.799 62.300 -0.038 0.000 0.913 16 V CB 1.307 33.124 31.823 -0.010 0.000 0.992 16 V HN 0.547 nan 8.190 nan 0.000 0.449 17 V N 1.183 121.296 119.914 0.332 0.000 2.769 17 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 17 V C 0.529 176.935 176.094 0.521 0.000 1.058 17 V CA -0.366 62.214 62.300 0.466 0.000 0.952 17 V CB 1.201 33.232 31.823 0.346 0.000 1.019 17 V HN 1.683 nan 8.190 nan 0.000 0.445 18 A N 2.424 125.495 122.820 0.417 0.000 2.407 18 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 18 A C 0.377 178.002 177.584 0.067 0.000 1.082 18 A CA -0.186 51.903 52.037 0.087 0.000 0.785 18 A CB -0.101 18.910 19.000 0.019 0.000 1.020 18 A HN 1.059 nan 8.150 nan 0.000 0.489 19 N N 1.715 120.368 118.700 -0.077 0.000 2.401 19 N HA 0.266 5.005 4.740 -0.000 0.000 0.255 19 N C -2.085 173.131 175.510 -0.490 0.000 1.110 19 N CA -2.123 50.821 53.050 -0.178 0.000 0.949 19 N CB 1.005 39.410 38.487 -0.137 0.000 1.110 19 N HN 0.190 nan 8.380 nan 0.000 0.490 20 P HA -0.006 nan 4.420 nan 0.000 0.239 20 P C -0.002 176.811 177.300 -0.812 0.000 1.184 20 P CA 0.898 63.127 63.100 -1.453 0.000 0.760 20 P CB 0.361 31.567 31.700 -0.823 0.000 0.884 21 Q N -1.510 118.024 119.800 -0.444 0.000 2.171 21 Q HA 0.345 4.685 4.340 -0.000 0.000 0.218 21 Q C 0.624 176.516 176.000 -0.179 0.000 0.822 21 Q CA -0.318 55.334 55.803 -0.252 0.000 0.987 21 Q CB 0.454 29.092 28.738 -0.167 0.000 1.144 21 Q HN 0.091 nan 8.270 nan 0.000 0.494 22 A N 1.484 124.188 122.820 -0.193 0.000 2.351 22 A HA 0.296 4.616 4.320 -0.000 0.000 0.257 22 A C 0.121 177.658 177.584 -0.077 0.000 1.087 22 A CA -0.168 51.799 52.037 -0.116 0.000 0.798 22 A CB 0.521 19.453 19.000 -0.113 0.000 1.033 22 A HN -0.018 nan 8.150 nan 0.000 0.488 23 E N 0.837 121.003 120.200 -0.057 0.000 2.109 23 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 23 E C 0.707 177.287 176.600 -0.033 0.000 0.954 23 E CA 0.533 56.909 56.400 -0.040 0.000 0.779 23 E CB 1.094 30.771 29.700 -0.038 0.000 1.093 23 E HN 1.340 nan 8.360 nan 0.000 0.401 24 G N 3.956 112.741 108.800 -0.025 0.000 2.283 24 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 24 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 24 G C 0.045 174.930 174.900 -0.026 0.000 1.029 24 G CA 1.159 46.244 45.100 -0.024 0.000 0.840 24 G HN 0.559 nan 8.290 nan 0.000 0.505 25 Q N -1.917 117.864 119.800 -0.033 0.000 2.472 25 Q HA 0.658 4.998 4.340 -0.000 0.000 0.281 25 Q C -1.293 174.650 176.000 -0.095 0.000 0.997 25 Q CA -1.404 54.365 55.803 -0.057 0.000 0.828 25 Q CB 1.586 30.287 28.738 -0.062 0.000 1.443 25 Q HN 0.618 nan 8.270 nan 0.000 0.390 26 L N 2.062 123.188 121.223 -0.160 0.000 2.261 26 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 26 L C -0.846 175.731 176.870 -0.489 0.000 1.059 26 L CA 0.488 55.128 54.840 -0.334 0.000 0.816 26 L CB 1.129 42.962 42.059 -0.377 0.000 1.191 26 L HN 0.764 nan 8.230 nan 0.000 0.431 27 Q N 5.132 124.629 119.800 -0.506 0.000 2.310 27 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 27 Q C -1.832 173.922 176.000 -0.410 0.000 1.025 27 Q CA -0.652 54.914 55.803 -0.396 0.000 0.772 27 Q CB 0.858 29.493 28.738 -0.172 0.000 1.253 27 Q HN 0.705 nan 8.270 nan 0.000 0.450 28 W N 4.443 125.785 121.300 0.070 0.000 2.311 28 W HA 0.374 5.034 4.660 -0.000 0.000 0.310 28 W C -0.288 176.265 176.519 0.057 0.000 1.274 28 W CA -0.682 56.714 57.345 0.085 0.000 1.215 28 W CB 0.607 30.146 29.460 0.130 0.000 1.227 28 W HN 0.432 nan 8.180 nan 0.000 0.523 29 L N 5.057 126.447 121.223 0.278 0.000 2.371 29 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 29 L C 0.784 177.752 176.870 0.164 0.000 1.124 29 L CA -0.823 54.117 54.840 0.167 0.000 0.816 29 L CB 0.285 42.419 42.059 0.125 0.000 1.129 29 L HN 0.537 nan 8.230 nan 0.000 0.448 37 L N 1.360 122.595 121.223 0.020 0.000 2.490 37 L HA 0.898 5.238 4.340 -0.000 0.000 0.261 37 L C -0.637 176.237 176.870 0.005 0.000 1.232 37 L CA 0.491 55.332 54.840 0.002 0.000 0.892 37 L CB 0.914 42.974 42.059 0.002 0.000 1.085 37 L HN 1.017 nan 8.230 nan 0.000 0.491 38 A N 1.731 124.556 122.820 0.007 0.000 2.435 38 A HA 0.742 5.062 4.320 -0.000 0.000 0.296 38 A C 0.319 177.912 177.584 0.015 0.000 1.147 38 A CA -0.425 51.618 52.037 0.011 0.000 0.775 38 A CB 1.018 20.025 19.000 0.011 0.000 1.340 38 A HN 0.540 nan 8.150 nan 0.000 0.427 39 N N -0.637 118.071 118.700 0.014 0.000 2.693 39 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 39 N C 0.865 176.391 175.510 0.026 0.000 1.119 39 N CA 2.666 55.727 53.050 0.018 0.000 0.717 39 N CB -1.252 37.245 38.487 0.017 0.000 1.071 39 N HN 2.175 nan 8.380 nan 0.000 0.555 40 G N -2.962 105.850 108.800 0.020 0.000 2.211 40 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.201 40 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.201 40 G C -0.046 174.862 174.900 0.012 0.000 0.997 40 G CA -0.022 45.090 45.100 0.020 0.000 0.652 40 G HN 0.413 nan 8.290 nan 0.000 0.500 41 V N 1.504 121.423 119.914 0.009 0.000 2.655 41 V HA 0.457 4.577 4.120 -0.000 0.000 0.300 41 V C 0.530 176.609 176.094 -0.026 0.000 1.044 41 V CA 0.372 62.660 62.300 -0.020 0.000 1.095 41 V CB 1.316 33.116 31.823 -0.037 0.000 0.952 41 V HN 0.413 nan 8.190 nan 0.000 0.485 42 E N 2.794 122.972 120.200 -0.036 0.000 2.277 42 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 42 E C -1.237 175.346 176.600 -0.028 0.000 0.901 42 E CA -1.031 55.356 56.400 -0.022 0.000 0.782 42 E CB 2.611 32.304 29.700 -0.011 0.000 1.228 42 E HN 0.479 nan 8.360 nan 0.000 0.424 43 L N 2.516 123.737 121.223 -0.003 0.000 2.280 43 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 43 L C -1.194 175.701 176.870 0.042 0.000 1.023 43 L CA -0.137 54.717 54.840 0.023 0.000 0.819 43 L CB 0.626 42.716 42.059 0.051 0.000 1.212 43 L HN 0.381 nan 8.230 nan 0.000 0.420 44 R N 3.073 123.601 120.500 0.048 0.000 2.510 44 R HA 0.367 4.707 4.340 -0.000 0.000 0.287 44 R C -0.800 175.534 176.300 0.057 0.000 1.084 44 R CA -0.412 55.714 56.100 0.044 0.000 0.934 44 R CB 0.966 31.281 30.300 0.024 0.000 1.201 44 R HN 0.613 nan 8.270 nan 0.000 0.431 45 D N 2.662 123.096 120.400 0.058 0.000 2.723 45 D HA -0.228 4.412 4.640 -0.000 0.000 0.236 45 D C -0.543 175.813 176.300 0.093 0.000 1.138 45 D CA 1.511 55.547 54.000 0.060 0.000 0.676 45 D CB -0.818 40.008 40.800 0.043 0.000 1.069 45 D HN 0.817 nan 8.370 nan 0.000 0.430 46 N N -0.858 117.921 118.700 0.132 0.000 2.782 46 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 46 N C -1.062 174.636 175.510 0.314 0.000 1.101 46 N CA 1.777 54.966 53.050 0.231 0.000 0.764 46 N CB -0.658 37.929 38.487 0.167 0.000 1.122 46 N HN 0.723 nan 8.380 nan 0.000 0.561 47 Q N -0.188 119.735 119.800 0.205 0.000 2.372 47 Q HA 0.537 4.877 4.340 -0.000 0.000 0.273 47 Q C -0.490 175.561 176.000 0.086 0.000 1.078 47 Q CA -0.826 55.083 55.803 0.175 0.000 0.806 47 Q CB 1.854 30.654 28.738 0.104 0.000 1.332 47 Q HN 0.174 nan 8.270 nan 0.000 0.435 48 L N 1.796 123.038 121.223 0.031 0.000 2.349 48 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 48 L C -0.574 176.235 176.870 -0.102 0.000 1.115 48 L CA -0.726 54.038 54.840 -0.126 0.000 0.820 48 L CB 0.888 42.723 42.059 -0.372 0.000 1.135 48 L HN 0.297 nan 8.230 nan 0.000 0.445 49 V N 3.654 123.510 119.914 -0.098 0.000 2.448 49 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 49 V C 0.030 176.053 176.094 -0.117 0.000 1.025 49 V CA -0.864 61.384 62.300 -0.087 0.000 0.859 49 V CB 1.907 33.703 31.823 -0.044 0.000 0.988 49 V HN 0.523 nan 8.190 nan 0.000 0.431 50 V N 4.650 124.469 119.914 -0.159 0.000 2.498 50 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 50 V C -1.453 174.604 176.094 -0.063 0.000 1.048 50 V CA -1.093 61.088 62.300 -0.198 0.000 0.967 50 V CB 1.310 32.862 31.823 -0.451 0.000 0.988 50 V HN 0.738 nan 8.190 nan 0.000 0.473 51 P HA 0.135 nan 4.420 nan 0.000 0.235 51 P C 0.213 177.552 177.300 0.065 0.000 1.177 51 P CA 0.631 63.753 63.100 0.037 0.000 0.785 51 P CB 0.327 32.055 31.700 0.046 0.000 0.885 52 S N -1.968 113.807 115.700 0.125 0.000 2.550 52 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 52 S C -0.644 174.078 174.600 0.203 0.000 1.145 52 S CA -0.978 57.300 58.200 0.130 0.000 0.852 52 S CB 1.697 64.959 63.200 0.103 0.000 1.119 52 S HN -0.060 nan 8.310 nan 0.000 0.465 53 E N 0.224 120.507 120.200 0.139 0.000 2.442 53 E HA 0.432 4.782 4.350 -0.000 0.000 0.262 53 E C 0.360 177.069 176.600 0.181 0.000 1.004 53 E CA 0.940 57.432 56.400 0.153 0.000 0.928 53 E CB 0.262 30.013 29.700 0.086 0.000 0.937 53 E HN 1.103 nan 8.360 nan 0.000 0.446 54 G N 2.306 111.241 108.800 0.225 0.000 2.356 54 G HA2 0.099 4.058 3.960 -0.000 0.000 0.300 54 G HA3 0.099 4.058 3.960 -0.000 0.000 0.300 54 G C -1.407 173.580 174.900 0.145 0.000 1.331 54 G CA -0.960 44.196 45.100 0.094 0.000 0.905 54 G HN 0.480 nan 8.290 nan 0.000 0.587 55 L N 0.429 121.636 121.223 -0.026 0.000 2.290 55 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 55 L C -0.788 176.018 176.870 -0.105 0.000 1.078 55 L CA -0.480 54.376 54.840 0.026 0.000 0.815 55 L CB 0.674 42.722 42.059 -0.019 0.000 1.162 55 L HN 0.488 nan 8.230 nan 0.000 0.435 56 Y N 3.024 123.378 120.300 0.091 0.000 2.391 56 Y HA 0.413 4.962 4.550 -0.000 0.000 0.341 56 Y C -0.059 175.932 175.900 0.152 0.000 0.965 56 Y CA -0.643 57.518 58.100 0.102 0.000 1.067 56 Y CB 1.885 40.401 38.460 0.092 0.000 1.199 56 Y HN 0.384 nan 8.280 nan 0.000 0.450 57 L N 4.947 126.321 121.223 0.253 0.000 2.360 57 L HA 0.356 4.696 4.340 -0.000 0.000 0.276 57 L C -0.642 176.431 176.870 0.339 0.000 1.121 57 L CA 0.231 55.234 54.840 0.271 0.000 0.845 57 L CB 0.279 42.467 42.059 0.214 0.000 1.143 57 L HN 0.528 nan 8.230 nan 0.000 0.452 58 I N 4.336 125.137 120.570 0.385 0.000 2.509 58 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 58 I C -1.008 175.323 176.117 0.357 0.000 1.020 58 I CA -0.744 60.719 61.300 0.272 0.000 1.088 58 I CB 1.737 39.865 38.000 0.214 0.000 1.267 58 I HN 0.450 nan 8.210 nan 0.000 0.430 59 Y N 3.390 123.836 120.300 0.243 0.000 2.609 59 Y HA 0.831 5.381 4.550 -0.000 0.000 0.336 59 Y C -0.886 175.233 175.900 0.365 0.000 1.129 59 Y CA -1.100 57.168 58.100 0.279 0.000 1.040 59 Y CB 1.523 40.138 38.460 0.259 0.000 1.310 59 Y HN 0.573 nan 8.280 nan 0.000 0.460 60 S N 1.596 117.623 115.700 0.545 0.000 2.567 60 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 60 S C -1.882 172.937 174.600 0.364 0.000 1.152 60 S CA -0.893 57.577 58.200 0.449 0.000 0.835 60 S CB 2.232 65.622 63.200 0.316 0.000 1.115 60 S HN 1.144 nan 8.310 nan 0.000 0.459 61 Q N 0.874 120.665 119.800 -0.016 0.000 2.289 61 Q HA 0.641 4.981 4.340 -0.000 0.000 0.270 61 Q C -1.706 174.107 176.000 -0.312 0.000 1.038 61 Q CA -0.939 54.763 55.803 -0.168 0.000 0.812 61 Q CB 2.174 30.646 28.738 -0.443 0.000 1.300 61 Q HN 1.189 nan 8.270 nan 0.000 0.427 62 V N 1.730 121.429 119.914 -0.358 0.000 2.604 62 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 62 V C -0.953 174.805 176.094 -0.560 0.000 1.043 62 V CA -0.853 61.105 62.300 -0.570 0.000 0.888 62 V CB 1.542 32.814 31.823 -0.918 0.000 0.995 62 V HN 0.764 nan 8.190 nan 0.000 0.429 63 L N 4.724 125.612 121.223 -0.557 0.000 2.296 63 L HA 0.656 4.996 4.340 -0.000 0.000 0.286 63 L C -0.941 175.626 176.870 -0.504 0.000 1.023 63 L CA -0.149 54.464 54.840 -0.377 0.000 0.812 63 L CB 1.512 43.460 42.059 -0.185 0.000 1.223 63 L HN 0.585 nan 8.230 nan 0.000 0.421 64 F N 3.104 123.023 119.950 -0.052 0.000 2.492 64 F HA 0.649 5.176 4.527 -0.000 0.000 0.327 64 F C 0.172 175.930 175.800 -0.069 0.000 1.079 64 F CA -0.663 57.328 58.000 -0.014 0.000 0.967 64 F CB 1.838 40.912 39.000 0.123 0.000 1.169 64 F HN 0.322 nan 8.300 nan 0.000 0.472 65 K N 1.252 121.578 120.400 -0.123 0.000 2.532 65 K HA 0.867 5.187 4.320 -0.000 0.000 0.265 65 K C -1.458 174.447 176.600 -1.159 0.000 0.948 65 K CA -0.631 55.221 56.287 -0.726 0.000 0.842 65 K CB 2.089 34.317 32.500 -0.453 0.000 1.392 65 K HN 0.815 nan 8.250 nan 0.000 0.436 66 G N 1.224 108.804 108.800 -2.034 0.000 2.684 66 G HA2 0.424 4.384 3.960 -0.000 0.000 0.290 66 G HA3 0.424 4.384 3.960 -0.000 0.000 0.290 66 G C -1.683 172.566 174.900 -1.086 0.000 1.425 66 G CA -0.671 43.583 45.100 -1.410 0.000 0.822 66 G HN 0.453 nan 8.290 nan 0.000 0.482 67 Q N 0.396 119.947 119.800 -0.414 0.000 2.394 67 Q HA 0.519 4.859 4.340 -0.000 0.000 0.259 67 Q C 0.560 176.552 176.000 -0.013 0.000 1.021 67 Q CA 0.038 55.715 55.803 -0.211 0.000 0.805 67 Q CB 1.776 30.439 28.738 -0.125 0.000 1.226 67 Q HN 1.523 nan 8.270 nan 0.000 0.476 68 G N 1.139 109.973 108.800 0.057 0.000 2.806 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 68 G C -0.595 174.456 174.900 0.251 0.000 1.387 68 G CA -0.652 44.536 45.100 0.147 0.000 0.884 68 G HN 0.690 nan 8.290 nan 0.000 0.560 69 c N 2.388 121.080 118.600 0.154 0.000 2.364 69 c HA 0.744 5.314 4.570 -0.000 0.000 0.324 69 c C -0.439 173.698 174.090 0.078 0.000 1.234 69 c CA -0.270 56.124 56.329 0.109 0.000 1.417 69 c CB 0.794 43.320 42.510 0.027 0.000 2.101 69 c HN 0.958 nan 8.230 nan 0.000 0.466 70 P HA 0.324 nan 4.420 nan 0.000 0.318 70 P C 0.719 178.050 177.300 0.052 0.000 1.309 70 P CA -0.130 63.013 63.100 0.072 0.000 0.736 70 P CB 0.576 32.331 31.700 0.092 0.000 1.440 71 S N -2.304 113.424 115.700 0.047 0.000 2.456 71 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 71 S C 0.974 175.602 174.600 0.046 0.000 1.035 71 S CA 0.400 58.623 58.200 0.037 0.000 0.940 71 S CB -0.541 62.675 63.200 0.027 0.000 0.799 71 S HN 0.682 nan 8.310 nan 0.000 0.508 72 T N 1.375 115.960 114.554 0.051 0.000 2.851 72 T HA 0.160 4.510 4.350 -0.000 0.000 0.298 72 T C -0.597 174.148 174.700 0.074 0.000 0.977 72 T CA -0.210 61.925 62.100 0.059 0.000 1.126 72 T CB 0.143 69.040 68.868 0.049 0.000 0.916 72 T HN 0.431 nan 8.240 nan 0.000 0.529 73 H N 4.498 123.547 119.070 -0.035 0.000 2.800 73 H HA 0.375 4.931 4.556 -0.000 0.000 0.291 73 H C -0.292 174.982 175.328 -0.090 0.000 1.076 73 H CA -0.415 55.589 56.048 -0.072 0.000 1.452 73 H CB 0.082 29.799 29.762 -0.075 0.000 1.461 73 H HN 0.368 nan 8.280 nan 0.000 0.488 74 V N 8.044 127.659 119.914 -0.498 0.000 2.415 74 V HA 0.052 4.172 4.120 -0.000 0.000 0.267 74 V C 0.390 176.118 176.094 -0.611 0.000 1.042 74 V CA -0.140 61.884 62.300 -0.460 0.000 1.000 74 V CB -0.107 31.410 31.823 -0.510 0.000 1.015 74 V HN 0.624 nan 8.190 nan 0.000 0.478 75 L N 6.693 127.686 121.223 -0.383 0.000 2.296 75 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 75 L C -0.481 176.198 176.870 -0.319 0.000 1.023 75 L CA -0.466 54.176 54.840 -0.331 0.000 0.812 75 L CB 1.626 43.572 42.059 -0.189 0.000 1.223 75 L HN 0.470 nan 8.230 nan 0.000 0.421 76 L N 3.464 124.440 121.223 -0.413 0.000 2.287 76 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 76 L C 0.275 176.956 176.870 -0.315 0.000 1.022 76 L CA -0.417 54.092 54.840 -0.551 0.000 0.814 76 L CB 1.709 43.170 42.059 -0.997 0.000 1.217 76 L HN 0.598 nan 8.230 nan 0.000 0.420 77 T N -1.258 113.199 114.554 -0.162 0.000 2.885 77 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 77 T C -0.845 173.964 174.700 0.182 0.000 1.019 77 T CA -0.676 61.426 62.100 0.002 0.000 1.010 77 T CB 1.939 70.809 68.868 0.003 0.000 1.022 77 T HN 0.691 nan 8.240 nan 0.000 0.466 78 H N 0.911 120.021 119.070 0.066 0.000 2.966 78 H HA 0.524 5.080 4.556 -0.000 0.000 0.347 78 H C -1.449 173.898 175.328 0.032 0.000 1.048 78 H CA -0.648 55.452 56.048 0.088 0.000 1.295 78 H CB 2.021 31.865 29.762 0.136 0.000 1.744 78 H HN 1.033 nan 8.280 nan 0.000 0.513 79 T N 4.352 118.823 114.554 -0.139 0.000 2.933 79 T HA 0.470 4.820 4.350 -0.000 0.000 0.305 79 T C -0.829 173.707 174.700 -0.273 0.000 1.092 79 T CA -0.755 61.210 62.100 -0.225 0.000 1.008 79 T CB 1.369 70.184 68.868 -0.088 0.000 1.102 79 T HN 0.433 nan 8.240 nan 0.000 0.469 80 I N 2.950 123.348 120.570 -0.286 0.000 2.354 80 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 80 I C 0.291 176.294 176.117 -0.191 0.000 0.989 80 I CA -0.616 60.525 61.300 -0.266 0.000 1.188 80 I CB 1.946 39.795 38.000 -0.251 0.000 1.342 80 I HN 0.616 nan 8.210 nan 0.000 0.457 81 S N 5.476 121.087 115.700 -0.149 0.000 2.532 81 S HA 0.518 4.988 4.470 -0.000 0.000 0.301 81 S C -0.461 174.075 174.600 -0.106 0.000 1.083 81 S CA -0.720 57.412 58.200 -0.113 0.000 1.025 81 S CB 1.990 65.150 63.200 -0.067 0.000 1.056 81 S HN 0.523 nan 8.310 nan 0.000 0.494 82 R N 2.787 123.221 120.500 -0.110 0.000 2.265 82 R HA 0.461 4.801 4.340 -0.000 0.000 0.328 82 R C -1.139 175.127 176.300 -0.056 0.000 0.969 82 R CA -0.392 55.650 56.100 -0.097 0.000 0.832 82 R CB 0.247 30.477 30.300 -0.116 0.000 1.139 82 R HN 0.613 nan 8.270 nan 0.000 0.457 83 I N 4.619 125.164 120.570 -0.042 0.000 2.282 83 I HA 0.222 4.391 4.170 -0.000 0.000 0.290 83 I C 0.268 176.368 176.117 -0.027 0.000 1.090 83 I CA -0.552 60.733 61.300 -0.026 0.000 1.231 83 I CB 1.406 39.397 38.000 -0.014 0.000 1.434 83 I HN 0.628 nan 8.210 nan 0.000 0.487 84 A N 6.308 129.114 122.820 -0.022 0.000 2.410 84 A HA 0.322 4.641 4.320 -0.000 0.000 0.292 84 A C 1.134 178.712 177.584 -0.009 0.000 1.232 84 A CA -0.339 51.689 52.037 -0.016 0.000 0.893 84 A CB 0.367 19.363 19.000 -0.008 0.000 1.131 84 A HN 0.619 nan 8.150 nan 0.000 0.530 85 V N 2.810 122.717 119.914 -0.010 0.000 2.307 85 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 85 V C 2.518 178.611 176.094 -0.002 0.000 1.045 85 V CA 2.629 64.926 62.300 -0.006 0.000 1.024 85 V CB -0.579 31.240 31.823 -0.007 0.000 0.651 85 V HN 0.814 nan 8.190 nan 0.000 0.449 86 S N -1.685 114.015 115.700 -0.000 0.000 2.425 86 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 86 S C 1.933 176.536 174.600 0.004 0.000 1.024 86 S CA 1.392 59.593 58.200 0.003 0.000 0.951 86 S CB -0.300 62.902 63.200 0.005 0.000 0.796 86 S HN 0.791 nan 8.310 nan 0.000 0.498 87 Y N 0.288 120.591 120.300 0.004 0.000 2.583 87 Y HA 0.196 4.746 4.550 -0.000 0.000 0.293 87 Y C 1.492 177.394 175.900 0.004 0.000 1.157 87 Y CA 1.184 59.287 58.100 0.006 0.000 1.315 87 Y CB -0.911 37.554 38.460 0.008 0.000 1.021 87 Y HN 0.433 nan 8.280 nan 0.000 0.536 88 Q N -0.937 118.864 119.800 0.002 0.000 2.305 88 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 88 Q C 0.520 176.520 176.000 0.001 0.000 0.663 88 Q CA 1.108 56.912 55.803 0.001 0.000 1.389 88 Q CB -1.620 27.120 28.738 0.003 0.000 1.566 88 Q HN 0.709 nan 8.270 nan 0.000 0.755 89 T N -0.205 114.349 114.554 0.000 0.000 2.936 89 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 89 T C -1.205 173.492 174.700 -0.005 0.000 1.003 89 T CA -0.358 61.742 62.100 -0.001 0.000 1.005 89 T CB 1.469 70.339 68.868 0.002 0.000 1.097 89 T HN 0.219 nan 8.240 nan 0.000 0.532 90 K N 2.606 123.002 120.400 -0.007 0.000 2.565 90 K HA 0.637 4.957 4.320 -0.000 0.000 0.249 90 K C -2.032 174.559 176.600 -0.015 0.000 0.958 90 K CA -0.697 55.583 56.287 -0.013 0.000 0.806 90 K CB 1.875 34.368 32.500 -0.012 0.000 1.194 90 K HN 0.440 nan 8.250 nan 0.000 0.434 91 V N 3.229 123.129 119.914 -0.024 0.000 2.962 91 V HA 0.427 4.547 4.120 -0.000 0.000 0.313 91 V C -1.184 174.884 176.094 -0.044 0.000 1.099 91 V CA -0.986 61.301 62.300 -0.023 0.000 0.971 91 V CB 2.211 34.029 31.823 -0.008 0.000 1.028 91 V HN 0.849 nan 8.190 nan 0.000 0.430 92 N N 4.218 122.896 118.700 -0.037 0.000 2.468 92 N HA 0.233 4.973 4.740 -0.000 0.000 0.265 92 N C 0.767 176.237 175.510 -0.067 0.000 1.199 92 N CA 0.120 53.136 53.050 -0.056 0.000 0.928 92 N CB 1.218 39.685 38.487 -0.033 0.000 1.059 92 N HN 0.615 nan 8.380 nan 0.000 0.467 93 L N 1.438 122.573 121.223 -0.147 0.000 2.145 93 L HA 0.196 4.536 4.340 -0.000 0.000 0.201 93 L C 0.306 177.156 176.870 -0.033 0.000 1.075 93 L CA 0.895 55.603 54.840 -0.221 0.000 0.773 93 L CB 0.005 41.641 42.059 -0.707 0.000 0.936 93 L HN 0.319 nan 8.230 nan 0.000 0.451 94 L N -1.106 120.077 121.223 -0.067 0.000 2.464 94 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 94 L C -0.748 176.086 176.870 -0.061 0.000 0.965 94 L CA -0.086 54.758 54.840 0.006 0.000 0.833 94 L CB 2.215 44.294 42.059 0.033 0.000 1.296 94 L HN -0.183 nan 8.230 nan 0.000 0.405 95 S N 1.452 117.138 115.700 -0.024 0.000 2.541 95 S HA 0.958 5.428 4.470 -0.000 0.000 0.271 95 S C -1.451 173.146 174.600 -0.004 0.000 1.133 95 S CA -0.098 58.077 58.200 -0.041 0.000 0.876 95 S CB 2.002 65.187 63.200 -0.026 0.000 1.105 95 S HN 0.834 nan 8.310 nan 0.000 0.470 96 A N 3.061 125.882 122.820 0.003 0.000 2.594 96 A HA 0.895 5.215 4.320 -0.000 0.000 0.291 96 A C -1.729 175.869 177.584 0.023 0.000 1.105 96 A CA -0.619 51.433 52.037 0.025 0.000 0.694 96 A CB 1.113 20.140 19.000 0.046 0.000 1.291 96 A HN 0.762 nan 8.150 nan 0.000 0.410 97 I N 0.332 120.900 120.570 -0.003 0.000 2.686 97 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 97 I C -0.570 175.503 176.117 -0.074 0.000 1.114 97 I CA -0.517 60.756 61.300 -0.044 0.000 1.038 97 I CB 2.583 40.555 38.000 -0.047 0.000 1.238 97 I HN 0.592 nan 8.210 nan 0.000 0.420 98 K N 2.797 123.111 120.400 -0.142 0.000 2.426 98 K HA 0.573 4.892 4.320 -0.000 0.000 0.251 98 K C -0.961 175.470 176.600 -0.281 0.000 0.941 98 K CA -0.737 55.444 56.287 -0.178 0.000 0.808 98 K CB 2.530 34.933 32.500 -0.162 0.000 1.265 98 K HN 0.675 nan 8.250 nan 0.000 0.432 99 S N 1.064 116.603 115.700 -0.269 0.000 2.516 99 S HA 0.258 4.728 4.470 -0.000 0.000 0.268 99 S C -1.630 172.711 174.600 -0.433 0.000 1.251 99 S CA -1.111 56.871 58.200 -0.363 0.000 1.153 99 S CB 0.947 64.044 63.200 -0.173 0.000 1.009 99 S HN 0.453 nan 8.310 nan 0.000 0.479 100 P HA 0.108 nan 4.420 nan 0.000 0.226 100 P C 0.062 176.926 177.300 -0.727 0.000 1.153 100 P CA 0.212 62.789 63.100 -0.872 0.000 0.777 100 P CB -0.061 30.503 31.700 -1.892 0.000 0.794 114 W N 2.372 123.451 121.300 -0.369 0.000 2.578 114 W HA 0.724 5.383 4.660 -0.000 0.000 0.346 114 W C -1.924 174.241 176.519 -0.589 0.000 1.075 114 W CA -0.998 56.164 57.345 -0.305 0.000 1.233 114 W CB 0.647 30.002 29.460 -0.175 0.000 1.358 114 W HN 0.167 nan 8.180 nan 0.000 0.574 115 Y N 0.934 121.424 120.300 0.318 0.000 2.386 115 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 115 Y C -0.186 175.880 175.900 0.276 0.000 1.002 115 Y CA -1.003 57.221 58.100 0.206 0.000 1.068 115 Y CB 2.053 40.562 38.460 0.081 0.000 1.203 115 Y HN 0.270 nan 8.280 nan 0.000 0.443 116 E N 4.440 124.893 120.200 0.421 0.000 2.263 116 E HA 0.380 4.730 4.350 -0.000 0.000 0.268 116 E C -3.033 173.690 176.600 0.205 0.000 0.884 116 E CA -2.055 54.511 56.400 0.276 0.000 0.766 116 E CB 2.926 32.753 29.700 0.212 0.000 1.196 116 E HN 0.247 nan 8.360 nan 0.000 0.416 117 P HA 0.523 nan 4.420 nan 0.000 0.285 117 P C -0.313 176.802 177.300 -0.309 0.000 1.269 117 P CA -0.624 62.381 63.100 -0.159 0.000 0.844 117 P CB 1.407 32.964 31.700 -0.238 0.000 1.094 118 I N 1.866 122.238 120.570 -0.330 0.000 2.478 118 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 118 I C -0.532 175.448 176.117 -0.229 0.000 1.042 118 I CA -0.865 60.282 61.300 -0.255 0.000 1.067 118 I CB 1.406 39.491 38.000 0.141 0.000 1.233 118 I HN 0.305 nan 8.210 nan 0.000 0.431 119 Y N 5.946 126.354 120.300 0.180 0.000 2.457 119 Y HA 0.784 5.333 4.550 -0.000 0.000 0.333 119 Y C -0.174 175.829 175.900 0.173 0.000 1.119 119 Y CA -1.020 57.187 58.100 0.179 0.000 1.143 119 Y CB 1.541 40.089 38.460 0.147 0.000 1.230 119 Y HN 0.281 nan 8.280 nan 0.000 0.469 120 L N 1.309 122.733 121.223 0.336 0.000 2.434 120 L HA 0.919 5.259 4.340 -0.000 0.000 0.260 120 L C -0.364 176.676 176.870 0.283 0.000 0.983 120 L CA -0.873 54.097 54.840 0.218 0.000 0.820 120 L CB 2.772 44.856 42.059 0.041 0.000 1.361 120 L HN 0.893 nan 8.230 nan 0.000 0.410 121 G N 0.403 109.361 108.800 0.263 0.000 2.633 121 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 121 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 121 G C -1.349 173.717 174.900 0.278 0.000 1.501 121 G CA 0.099 45.383 45.100 0.307 0.000 0.887 121 G HN 0.934 nan 8.290 nan 0.000 0.561 122 G N -1.605 107.395 108.800 0.333 0.000 2.451 122 G HA2 0.667 4.627 3.960 -0.000 0.000 0.292 122 G HA3 0.667 4.627 3.960 -0.000 0.000 0.292 122 G C -1.632 173.267 174.900 -0.002 0.000 1.427 122 G CA 0.128 45.290 45.100 0.104 0.000 0.792 122 G HN 1.746 nan 8.290 nan 0.000 0.498 123 V N -0.084 119.614 119.914 -0.360 0.000 2.472 123 V HA 0.902 5.022 4.120 -0.000 0.000 0.290 123 V C -1.236 174.460 176.094 -0.663 0.000 1.037 123 V CA -0.731 61.413 62.300 -0.260 0.000 0.908 123 V CB 0.727 32.479 31.823 -0.117 0.000 0.985 123 V HN 0.579 nan 8.190 nan 0.000 0.454 124 F N 3.696 123.709 119.950 0.106 0.000 2.588 124 F HA 0.528 5.054 4.527 -0.000 0.000 0.310 124 F C -0.233 175.646 175.800 0.132 0.000 1.082 124 F CA -0.757 57.303 58.000 0.099 0.000 0.929 124 F CB 2.088 41.140 39.000 0.087 0.000 1.254 124 F HN 0.453 nan 8.300 nan 0.000 0.455 125 Q N 3.128 123.086 119.800 0.263 0.000 2.296 125 Q HA 0.652 4.992 4.340 -0.000 0.000 0.257 125 Q C -1.818 174.307 176.000 0.208 0.000 0.942 125 Q CA 0.110 56.039 55.803 0.210 0.000 0.939 125 Q CB 0.759 29.574 28.738 0.128 0.000 1.198 125 Q HN 0.674 nan 8.270 nan 0.000 0.429 126 L N 2.476 123.836 121.223 0.228 0.000 2.319 126 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 126 L C 0.029 176.957 176.870 0.097 0.000 1.011 126 L CA -1.189 53.713 54.840 0.103 0.000 0.818 126 L CB 1.933 43.947 42.059 -0.075 0.000 1.316 126 L HN 0.553 nan 8.230 nan 0.000 0.432 127 E N 0.814 121.034 120.200 0.033 0.000 2.222 127 E HA 0.262 4.612 4.350 -0.000 0.000 0.267 127 E C -0.907 175.700 176.600 0.012 0.000 0.963 127 E CA -0.923 55.499 56.400 0.037 0.000 0.837 127 E CB 1.928 31.643 29.700 0.025 0.000 1.183 127 E HN 0.312 nan 8.360 nan 0.000 0.403 128 K N 0.002 120.419 120.400 0.028 0.000 2.511 128 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 128 K C 0.828 177.424 176.600 -0.006 0.000 1.008 128 K CA 1.271 57.568 56.287 0.017 0.000 1.050 128 K CB -0.082 32.434 32.500 0.027 0.000 0.889 128 K HN 0.702 nan 8.250 nan 0.000 0.484 129 G N 2.957 111.744 108.800 -0.022 0.000 2.184 129 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 129 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 129 G C -0.283 174.593 174.900 -0.040 0.000 0.975 129 G CA 0.308 45.393 45.100 -0.026 0.000 0.642 129 G HN 0.761 nan 8.290 nan 0.000 0.536 130 D N 0.608 120.973 120.400 -0.059 0.000 2.449 130 D HA 0.436 5.076 4.640 -0.000 0.000 0.236 130 D C 1.122 177.371 176.300 -0.085 0.000 1.149 130 D CA 0.466 54.423 54.000 -0.071 0.000 0.878 130 D CB 0.371 41.114 40.800 -0.094 0.000 1.198 130 D HN 0.526 nan 8.370 nan 0.000 0.446 131 R N 1.320 121.783 120.500 -0.061 0.000 2.637 131 R HA 0.658 4.998 4.340 -0.000 0.000 0.291 131 R C -0.676 175.605 176.300 -0.033 0.000 0.963 131 R CA -0.837 55.236 56.100 -0.043 0.000 0.901 131 R CB 1.505 31.797 30.300 -0.013 0.000 1.160 131 R HN 0.261 nan 8.270 nan 0.000 0.457 132 L N 1.653 122.876 121.223 0.001 0.000 2.381 132 L HA 0.476 4.816 4.340 -0.000 0.000 0.274 132 L C -0.366 176.618 176.870 0.190 0.000 0.988 132 L CA -0.687 54.196 54.840 0.071 0.000 0.824 132 L CB 2.203 44.313 42.059 0.084 0.000 1.263 132 L HN 0.738 nan 8.230 nan 0.000 0.410 133 S N 1.630 117.375 115.700 0.076 0.000 2.501 133 S HA 0.875 5.345 4.470 -0.000 0.000 0.301 133 S C -0.472 173.958 174.600 -0.284 0.000 1.096 133 S CA -0.767 57.440 58.200 0.011 0.000 1.063 133 S CB 2.224 65.447 63.200 0.038 0.000 1.042 133 S HN 0.669 nan 8.310 nan 0.000 0.494 134 A N 2.309 124.841 122.820 -0.481 0.000 2.285 134 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 134 A C -0.325 177.323 177.584 0.106 0.000 1.266 134 A CA -0.673 51.095 52.037 -0.449 0.000 0.832 134 A CB 0.506 18.828 19.000 -1.131 0.000 1.163 134 A HN 0.870 nan 8.150 nan 0.000 0.499 135 E N 1.338 121.609 120.200 0.119 0.000 2.312 135 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 135 E C -0.637 176.101 176.600 0.230 0.000 0.894 135 E CA -0.668 55.812 56.400 0.134 0.000 0.773 135 E CB 2.609 32.347 29.700 0.064 0.000 1.241 135 E HN 0.758 nan 8.360 nan 0.000 0.432 136 I N -1.258 119.401 120.570 0.147 0.000 3.206 136 I HA 0.467 4.637 4.170 -0.000 0.000 0.313 136 I C 0.431 176.621 176.117 0.123 0.000 1.103 136 I CA -0.943 60.472 61.300 0.191 0.000 0.985 136 I CB 1.624 39.764 38.000 0.235 0.000 1.240 136 I HN 0.418 nan 8.210 nan 0.000 0.464 137 N N 0.717 119.488 118.700 0.118 0.000 2.368 137 N HA 0.075 4.814 4.740 -0.000 0.000 0.178 137 N C 0.221 175.773 175.510 0.069 0.000 1.076 137 N CA 0.198 53.285 53.050 0.061 0.000 0.889 137 N CB 0.275 38.774 38.487 0.020 0.000 1.040 137 N HN 0.516 nan 8.380 nan 0.000 0.463 138 R N 1.195 121.774 120.500 0.132 0.000 2.629 138 R HA 0.315 4.655 4.340 -0.000 0.000 0.277 138 R C -1.968 174.464 176.300 0.221 0.000 1.637 138 R CA -1.508 54.688 56.100 0.160 0.000 1.663 138 R CB 1.291 31.736 30.300 0.241 0.000 1.228 138 R HN 0.161 nan 8.270 nan 0.000 0.632 139 P HA -0.176 nan 4.420 nan 0.000 0.219 139 P C 0.660 177.979 177.300 0.032 0.000 1.146 139 P CA 1.167 64.301 63.100 0.056 0.000 0.808 139 P CB 0.284 31.989 31.700 0.009 0.000 0.779 140 D N -1.004 119.376 120.400 -0.034 0.000 2.263 140 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 140 D C 1.454 177.655 176.300 -0.165 0.000 0.971 140 D CA 0.933 54.850 54.000 -0.137 0.000 0.867 140 D CB -1.043 39.602 40.800 -0.258 0.000 0.929 140 D HN 0.295 nan 8.370 nan 0.000 0.492 141 Y N 0.534 120.885 120.300 0.085 0.000 2.482 141 Y HA 0.236 4.785 4.550 -0.000 0.000 0.270 141 Y C 1.255 177.187 175.900 0.054 0.000 1.152 141 Y CA -0.700 57.464 58.100 0.107 0.000 1.292 141 Y CB 0.340 38.953 38.460 0.255 0.000 1.070 141 Y HN -0.185 nan 8.280 nan 0.000 0.528 142 L N 1.394 122.641 121.223 0.041 0.000 2.514 142 L HA -0.098 4.242 4.340 -0.000 0.000 0.280 142 L C -0.057 176.542 176.870 -0.452 0.000 1.223 142 L CA 0.415 55.028 54.840 -0.378 0.000 0.864 142 L CB 0.250 41.923 42.059 -0.642 0.000 1.118 142 L HN 0.107 nan 8.230 nan 0.000 0.494 143 D N 2.635 122.711 120.400 -0.540 0.000 2.460 143 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 143 D C -0.012 176.054 176.300 -0.390 0.000 1.079 143 D CA -0.236 53.567 54.000 -0.328 0.000 0.864 143 D CB 0.462 41.179 40.800 -0.139 0.000 1.048 143 D HN 0.223 nan 8.370 nan 0.000 0.523 144 F N 1.934 121.866 119.950 -0.029 0.000 2.645 144 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 144 F C 2.145 177.948 175.800 0.006 0.000 1.115 144 F CA -0.339 57.650 58.000 -0.017 0.000 1.355 144 F CB 0.265 39.248 39.000 -0.027 0.000 1.026 144 F HN 0.465 nan 8.300 nan 0.000 0.536 145 A N 0.489 123.385 122.820 0.127 0.000 1.908 145 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 145 A C 1.471 179.109 177.584 0.090 0.000 1.181 145 A CA 1.786 53.882 52.037 0.099 0.000 0.627 145 A CB -0.944 18.103 19.000 0.078 0.000 0.818 145 A HN 0.351 nan 8.150 nan 0.000 0.445 146 E N 0.119 120.371 120.200 0.087 0.000 2.115 146 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 146 E C 0.877 177.556 176.600 0.132 0.000 0.987 146 E CA 0.098 56.553 56.400 0.091 0.000 0.797 146 E CB 0.491 30.237 29.700 0.077 0.000 1.086 146 E HN 0.711 nan 8.360 nan 0.000 0.397 147 S N 1.759 117.537 115.700 0.131 0.000 2.351 147 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 147 S C 1.777 176.495 174.600 0.195 0.000 1.035 147 S CA 1.086 59.379 58.200 0.154 0.000 1.031 147 S CB -0.168 63.098 63.200 0.110 0.000 0.928 147 S HN 1.131 nan 8.310 nan 0.000 0.433 148 G N 0.433 109.348 108.800 0.192 0.000 3.939 148 G HA2 0.479 4.439 3.960 -0.000 0.000 0.268 148 G HA3 0.479 4.439 3.960 -0.000 0.000 0.268 148 G C 0.292 175.405 174.900 0.354 0.000 1.172 148 G CA -0.431 44.825 45.100 0.261 0.000 1.614 148 G HN 0.305 nan 8.290 nan 0.000 0.639 149 Q N -0.380 119.619 119.800 0.332 0.000 2.089 149 Q HA 0.129 4.469 4.340 -0.000 0.000 0.227 149 Q C 0.120 176.163 176.000 0.072 0.000 0.774 149 Q CA 0.213 56.192 55.803 0.293 0.000 0.960 149 Q CB 1.968 30.807 28.738 0.169 0.000 1.179 149 Q HN 0.314 nan 8.270 nan 0.000 0.460 150 V N 2.992 122.979 119.914 0.121 0.000 2.328 150 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 150 V C -0.796 175.494 176.094 0.326 0.000 1.021 150 V CA -0.681 61.632 62.300 0.021 0.000 0.838 150 V CB 0.208 32.005 31.823 -0.043 0.000 0.999 150 V HN 0.210 nan 8.190 nan 0.000 0.447 151 Y N 3.638 124.149 120.300 0.352 0.000 2.670 151 Y HA 0.875 5.425 4.550 0.000 0.000 0.334 151 Y C -1.658 174.215 175.900 -0.045 0.000 1.185 151 Y CA -2.450 55.746 58.100 0.159 0.000 1.053 151 Y CB 1.654 40.071 38.460 -0.073 0.000 1.298 151 Y HN 0.414 nan 8.280 nan 0.000 0.459 152 F N 0.787 120.473 119.950 -0.441 0.000 2.604 152 F HA 0.842 5.369 4.527 0.000 0.000 0.316 152 F C -0.891 174.453 175.800 -0.760 0.000 1.136 152 F CA -0.868 56.696 58.000 -0.727 0.000 0.989 152 F CB 1.880 39.978 39.000 -1.503 0.000 1.258 152 F HN 1.045 nan 8.300 nan 0.000 0.451 153 G N 5.126 113.248 108.800 -1.129 0.000 2.692 153 G HA2 0.691 4.651 3.960 -0.000 0.000 0.291 153 G HA3 0.691 4.651 3.960 -0.000 0.000 0.291 153 G C -1.956 172.338 174.900 -1.009 0.000 1.423 153 G CA -0.666 43.707 45.100 -1.213 0.000 0.843 153 G HN 1.019 nan 8.290 nan 0.000 0.486 154 I N -2.271 118.016 120.570 -0.471 0.000 2.865 154 I HA 0.827 4.997 4.170 -0.000 0.000 0.302 154 I C -1.340 174.844 176.117 0.112 0.000 1.140 154 I CA -1.512 59.724 61.300 -0.107 0.000 1.021 154 I CB 2.660 40.604 38.000 -0.094 0.000 1.233 154 I HN 0.377 nan 8.210 nan 0.000 0.427 155 I N 3.753 124.452 120.570 0.215 0.000 2.529 155 I HA 0.476 4.646 4.170 -0.000 0.000 0.284 155 I C 0.190 176.340 176.117 0.056 0.000 1.088 155 I CA -0.674 60.715 61.300 0.147 0.000 1.062 155 I CB 1.943 40.031 38.000 0.148 0.000 1.218 155 I HN 0.848 nan 8.210 nan 0.000 0.442 156 A N 7.367 130.124 122.820 -0.105 0.000 2.488 156 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 156 A C -0.025 177.398 177.584 -0.269 0.000 1.083 156 A CA 0.158 51.876 52.037 -0.531 0.000 0.768 156 A CB 0.283 18.930 19.000 -0.588 0.000 1.017 156 A HN 0.705 nan 8.150 nan 0.000 0.496 157 L N 0.000 121.066 121.223 -0.262 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 157 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502