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 2qsd_1_G DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXXEEKRL YFVNFGXXXX XXXXXEYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPEG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.267 176.300 -0.055 0.000 2.045 5 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 5 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 6 N N 1.203 119.862 118.700 -0.069 0.000 2.492 6 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 6 N C -0.125 175.298 175.510 -0.145 0.000 1.215 6 N CA 0.307 53.278 53.050 -0.132 0.000 0.923 6 N CB 1.307 39.641 38.487 -0.254 0.000 1.092 6 N HN 0.065 nan 8.380 nan 0.000 0.448 7 K N 1.438 121.718 120.400 -0.200 0.000 2.316 7 K HA 0.382 4.702 4.320 -0.000 0.000 0.251 7 K C -1.256 175.145 176.600 -0.331 0.000 0.934 7 K CA -0.955 55.110 56.287 -0.371 0.000 0.802 7 K CB 1.974 33.925 32.500 -0.916 0.000 1.171 7 K HN 0.231 nan 8.250 nan 0.000 0.426 8 L N 3.434 124.555 121.223 -0.170 0.000 2.290 8 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 8 L C -1.499 175.306 176.870 -0.108 0.000 1.078 8 L CA 0.251 55.068 54.840 -0.038 0.000 0.815 8 L CB -0.026 42.076 42.059 0.071 0.000 1.162 8 L HN 0.413 nan 8.230 nan 0.000 0.435 9 F N 5.442 125.496 119.950 0.173 0.000 2.482 9 F HA 0.445 4.972 4.527 -0.000 0.000 0.331 9 F C -0.187 175.648 175.800 0.058 0.000 1.115 9 F CA -0.639 57.457 58.000 0.160 0.000 0.955 9 F CB 1.658 40.693 39.000 0.059 0.000 1.136 9 F HN 0.327 nan 8.300 nan 0.000 0.452 10 L N 5.011 126.342 121.223 0.181 0.000 2.265 10 L HA 0.695 5.035 4.340 -0.000 0.000 0.288 10 L C -1.256 175.617 176.870 0.006 0.000 1.058 10 L CA -0.425 54.267 54.840 -0.247 0.000 0.809 10 L CB 0.594 42.490 42.059 -0.272 0.000 1.179 10 L HN 0.406 nan 8.230 nan 0.000 0.429 11 V N 5.178 125.031 119.914 -0.101 0.000 2.487 11 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 11 V C -0.921 175.237 176.094 0.106 0.000 1.028 11 V CA -0.647 61.721 62.300 0.113 0.000 0.860 11 V CB 1.456 33.325 31.823 0.077 0.000 0.991 11 V HN 0.553 nan 8.190 nan 0.000 0.427 12 Y N 4.795 125.161 120.300 0.110 0.000 2.341 12 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 12 Y C -0.351 175.637 175.900 0.146 0.000 0.997 12 Y CA -0.576 57.594 58.100 0.115 0.000 1.149 12 Y CB 1.472 40.064 38.460 0.220 0.000 1.171 12 Y HN 0.413 nan 8.280 nan 0.000 0.494 13 V N 5.485 125.281 119.914 -0.197 0.000 2.604 13 V HA 0.778 4.898 4.120 -0.000 0.000 0.305 13 V C 0.098 175.903 176.094 -0.483 0.000 1.043 13 V CA -0.579 61.544 62.300 -0.295 0.000 0.888 13 V CB 1.795 33.497 31.823 -0.202 0.000 0.995 13 V HN 0.953 nan 8.190 nan 0.000 0.429 14 G N 1.397 109.688 108.800 -0.848 0.000 2.482 14 G HA2 0.865 4.825 3.960 -0.000 0.000 0.317 14 G HA3 0.865 4.825 3.960 -0.000 0.000 0.317 14 G C -0.319 173.801 174.900 -1.300 0.000 1.241 14 G CA -0.099 44.380 45.100 -1.035 0.000 0.967 14 G HN 1.249 nan 8.290 nan 0.000 0.482 15 G N -1.318 107.042 108.800 -0.733 0.000 2.348 15 G HA2 0.607 4.567 3.960 -0.000 0.000 0.296 15 G HA3 0.607 4.567 3.960 -0.000 0.000 0.296 15 G C -1.068 173.822 174.900 -0.017 0.000 1.258 15 G CA 0.428 45.228 45.100 -0.500 0.000 0.868 15 G HN 0.983 nan 8.290 nan 0.000 0.488 16 T N -1.455 113.147 114.554 0.080 0.000 2.910 16 T HA 0.873 5.223 4.350 -0.000 0.000 0.287 16 T C -0.790 173.995 174.700 0.142 0.000 1.050 16 T CA 0.524 62.700 62.100 0.126 0.000 1.011 16 T CB 1.498 70.403 68.868 0.062 0.000 1.195 16 T HN 2.056 nan 8.240 nan 0.000 0.540 17 A N 2.461 125.326 122.820 0.075 0.000 2.574 17 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 17 A C -2.944 174.665 177.584 0.042 0.000 1.062 17 A CA -1.508 50.543 52.037 0.022 0.000 0.686 17 A CB 1.175 20.186 19.000 0.019 0.000 1.285 17 A HN 0.659 nan 8.150 nan 0.000 0.403 18 P HA 0.302 nan 4.420 nan 0.000 0.264 18 P C 1.023 178.344 177.300 0.035 0.000 1.193 18 P CA 1.781 64.898 63.100 0.028 0.000 0.763 18 P CB 0.801 32.511 31.700 0.018 0.000 0.810 19 G N 2.086 110.906 108.800 0.033 0.000 2.317 19 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 19 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 19 G C 0.400 175.325 174.900 0.042 0.000 1.042 19 G CA 0.079 45.199 45.100 0.034 0.000 0.623 19 G HN 0.882 nan 8.290 nan 0.000 0.509 20 A N 0.340 123.192 122.820 0.054 0.000 2.445 20 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 20 A C 1.167 178.785 177.584 0.058 0.000 1.075 20 A CA 0.828 52.904 52.037 0.065 0.000 0.777 20 A CB 0.245 19.300 19.000 0.090 0.000 1.013 20 A HN 0.333 nan 8.150 nan 0.000 0.493 21 N N -0.038 118.698 118.700 0.059 0.000 2.388 21 N HA 0.129 4.869 4.740 -0.000 0.000 0.176 21 N C 0.528 176.075 175.510 0.062 0.000 1.062 21 N CA 0.877 53.959 53.050 0.053 0.000 0.895 21 N CB 0.022 38.537 38.487 0.047 0.000 1.018 21 N HN 0.827 nan 8.380 nan 0.000 0.456 22 I N -1.591 119.025 120.570 0.078 0.000 3.023 22 I HA 0.503 4.673 4.170 -0.000 0.000 0.312 22 I C -0.029 176.146 176.117 0.097 0.000 1.056 22 I CA -1.080 60.274 61.300 0.091 0.000 1.033 22 I CB 1.556 39.621 38.000 0.108 0.000 1.233 22 I HN -0.334 nan 8.210 nan 0.000 0.462 23 E N 1.806 122.065 120.200 0.099 0.000 2.392 23 E HA 0.415 4.765 4.350 -0.000 0.000 0.264 23 E C -1.218 175.374 176.600 -0.013 0.000 1.024 23 E CA 0.043 56.469 56.400 0.043 0.000 0.903 23 E CB 0.754 30.493 29.700 0.065 0.000 0.963 23 E HN 0.497 nan 8.360 nan 0.000 0.432 24 L N 3.186 124.375 121.223 -0.055 0.000 2.313 24 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 24 L C -0.637 176.136 176.870 -0.161 0.000 1.010 24 L CA -0.913 53.973 54.840 0.076 0.000 0.814 24 L CB 1.566 43.840 42.059 0.358 0.000 1.304 24 L HN 0.626 nan 8.230 nan 0.000 0.441 25 H N -0.767 118.487 119.070 0.308 0.000 2.865 25 H HA 0.547 5.103 4.556 -0.000 0.000 0.362 25 H C -1.481 173.981 175.328 0.224 0.000 1.114 25 H CA -0.673 55.446 56.048 0.118 0.000 1.208 25 H CB 2.165 31.861 29.762 -0.109 0.000 1.727 25 H HN 0.415 nan 8.280 nan 0.000 0.534 26 D N 1.060 121.657 120.400 0.329 0.000 2.581 26 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 26 D C -0.881 175.519 176.300 0.167 0.000 1.143 26 D CA -0.590 53.578 54.000 0.280 0.000 0.881 26 D CB 1.947 42.968 40.800 0.368 0.000 1.500 26 D HN 0.329 nan 8.370 nan 0.000 0.458 27 I N 2.840 123.441 120.570 0.053 0.000 2.336 27 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 27 I C 0.119 176.088 176.117 -0.245 0.000 0.991 27 I CA -0.615 60.581 61.300 -0.173 0.000 1.227 27 I CB 0.922 38.602 38.000 -0.533 0.000 1.366 27 I HN 0.173 nan 8.210 nan 0.000 0.466 28 R N 5.545 125.902 120.500 -0.239 0.000 2.711 28 R HA 0.568 4.908 4.340 -0.000 0.000 0.284 28 R C -1.189 174.901 176.300 -0.349 0.000 0.968 28 R CA -0.852 55.149 56.100 -0.166 0.000 0.924 28 R CB 1.567 31.857 30.300 -0.016 0.000 1.162 28 R HN 0.261 nan 8.270 nan 0.000 0.465 29 F N 1.191 121.095 119.950 -0.075 0.000 2.427 29 F HA 0.482 5.009 4.527 0.000 0.000 0.346 29 F C 0.435 176.250 175.800 0.025 0.000 1.120 29 F CA -0.671 57.313 58.000 -0.027 0.000 1.033 29 F CB 1.745 40.705 39.000 -0.068 0.000 1.126 29 F HN 0.173 nan 8.300 nan 0.000 0.462 30 V N 1.066 121.114 119.914 0.223 0.000 3.078 30 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 30 V C -1.316 174.911 176.094 0.223 0.000 1.138 30 V CA -0.988 61.418 62.300 0.176 0.000 1.007 30 V CB 1.716 33.600 31.823 0.102 0.000 1.045 30 V HN 0.402 nan 8.190 nan 0.000 0.432 31 V N 1.511 121.512 119.914 0.146 0.000 2.588 31 V HA 1.027 5.147 4.120 -0.000 0.000 0.304 31 V C 0.538 176.659 176.094 0.046 0.000 1.042 31 V CA 0.632 62.978 62.300 0.077 0.000 0.877 31 V CB 1.362 33.148 31.823 -0.062 0.000 0.996 31 V HN 1.606 nan 8.190 nan 0.000 0.425 32 G N 4.496 113.338 108.800 0.069 0.000 2.506 32 G HA2 0.516 4.476 3.960 -0.000 0.000 0.292 32 G HA3 0.516 4.476 3.960 -0.000 0.000 0.292 32 G C -3.004 171.924 174.900 0.046 0.000 1.425 32 G CA -0.549 44.566 45.100 0.026 0.000 0.788 32 G HN 0.399 nan 8.290 nan 0.000 0.490 33 P HA 0.121 nan 4.420 nan 0.000 0.231 33 P C 0.727 178.033 177.300 0.009 0.000 1.168 33 P CA 1.205 64.294 63.100 -0.019 0.000 0.779 33 P CB 0.409 32.086 31.700 -0.037 0.000 0.844 37 E N 1.032 120.917 120.200 -0.526 0.000 2.478 37 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 37 E C 1.578 178.032 176.600 -0.242 0.000 1.046 37 E CA 1.498 57.715 56.400 -0.304 0.000 0.870 37 E CB 0.135 29.721 29.700 -0.190 0.000 0.818 37 E HN 0.246 nan 8.360 nan 0.000 0.527 38 T N -2.456 111.899 114.554 -0.333 0.000 3.086 38 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 38 T C 1.304 175.985 174.700 -0.032 0.000 1.074 38 T CA -0.183 61.815 62.100 -0.171 0.000 0.988 38 T CB -0.120 68.621 68.868 -0.212 0.000 0.988 38 T HN 0.022 nan 8.240 nan 0.000 0.530 39 Y N 2.573 122.770 120.300 -0.171 0.000 2.165 39 Y HA 0.092 4.642 4.550 0.000 0.000 0.286 39 Y C -0.453 175.383 175.900 -0.106 0.000 1.155 39 Y CA 0.037 58.044 58.100 -0.154 0.000 1.164 39 Y CB -2.106 36.259 38.460 -0.159 0.000 0.978 39 Y HN 0.319 nan 8.280 nan 0.000 0.513 40 P HA -0.182 nan 4.420 nan 0.000 0.216 40 P C 1.593 178.909 177.300 0.026 0.000 1.153 40 P CA 2.543 65.661 63.100 0.031 0.000 0.858 40 P CB -0.143 31.566 31.700 0.014 0.000 0.789 41 A N -0.997 121.839 122.820 0.027 0.000 1.930 41 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 41 A C 2.203 179.811 177.584 0.040 0.000 1.175 41 A CA 1.321 53.378 52.037 0.033 0.000 0.627 41 A CB -1.588 17.434 19.000 0.037 0.000 0.815 41 A HN 0.112 nan 8.150 nan 0.000 0.443 42 I N -0.815 119.773 120.570 0.030 0.000 2.179 42 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 42 I C 2.787 178.914 176.117 0.017 0.000 1.088 42 I CA 1.495 62.803 61.300 0.013 0.000 1.357 42 I CB -0.360 37.618 38.000 -0.037 0.000 1.051 42 I HN 0.285 nan 8.210 nan 0.000 0.409 43 R N 0.682 121.174 120.500 -0.013 0.000 2.081 43 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 43 R C 2.336 178.671 176.300 0.058 0.000 1.131 43 R CA 1.536 57.630 56.100 -0.010 0.000 0.960 43 R CB -0.350 29.927 30.300 -0.039 0.000 0.856 43 R HN 0.266 nan 8.270 nan 0.000 0.436 44 K N 0.102 120.530 120.400 0.047 0.000 2.057 44 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 44 K C 1.913 178.556 176.600 0.071 0.000 1.049 44 K CA 1.659 57.975 56.287 0.050 0.000 0.931 44 K CB -0.224 32.297 32.500 0.034 0.000 0.714 44 K HN 0.261 nan 8.250 nan 0.000 0.440 45 G N -0.120 108.735 108.800 0.092 0.000 2.813 45 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 45 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 45 G C -0.198 174.798 174.900 0.160 0.000 1.150 45 G CA -0.506 44.657 45.100 0.105 0.000 0.785 45 G HN 0.375 nan 8.290 nan 0.000 0.535 46 W N 2.410 123.685 121.300 -0.041 0.000 2.368 46 W HA 0.246 4.906 4.660 -0.000 0.000 0.316 46 W C 0.845 177.299 176.519 -0.109 0.000 1.375 46 W CA -1.165 56.121 57.345 -0.099 0.000 1.261 46 W CB 0.283 29.620 29.460 -0.205 0.000 1.298 46 W HN 0.210 nan 8.180 nan 0.000 0.539 47 F N 4.314 123.809 119.950 -0.758 0.000 2.451 47 F HA 0.194 4.721 4.527 -0.000 0.000 0.299 47 F C 1.001 176.434 175.800 -0.612 0.000 1.101 47 F CA 0.877 58.520 58.000 -0.596 0.000 1.436 47 F CB -0.679 37.992 39.000 -0.547 0.000 1.074 47 F HN 0.129 nan 8.300 nan 0.000 0.553 48 G N -0.347 107.368 108.800 -1.807 0.000 3.134 48 G HA2 0.398 4.358 3.960 -0.000 0.000 0.158 48 G HA3 0.398 4.358 3.960 -0.000 0.000 0.158 48 G C -0.835 173.942 174.900 -0.206 0.000 1.334 48 G CA 0.006 44.535 45.100 -0.952 0.000 1.001 48 G HN 0.174 nan 8.290 nan 0.000 0.600 49 T N -0.754 113.848 114.554 0.080 0.000 2.943 49 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 49 T C 0.842 175.624 174.700 0.137 0.000 1.015 49 T CA -0.406 61.758 62.100 0.106 0.000 1.042 49 T CB 1.527 70.419 68.868 0.039 0.000 1.055 49 T HN 0.226 nan 8.240 nan 0.000 0.500 50 Q N 0.929 120.748 119.800 0.031 0.000 2.389 50 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 50 Q C 0.405 176.331 176.000 -0.123 0.000 0.944 50 Q CA 0.490 56.253 55.803 -0.067 0.000 0.908 50 Q CB -0.118 28.591 28.738 -0.048 0.000 1.002 50 Q HN 0.367 nan 8.270 nan 0.000 0.493 51 K N 0.583 120.940 120.400 -0.070 0.000 2.382 51 K HA 0.201 4.521 4.320 -0.000 0.000 0.286 51 K C 0.588 177.139 176.600 -0.081 0.000 1.062 51 K CA 0.956 57.205 56.287 -0.063 0.000 1.000 51 K CB -0.234 32.250 32.500 -0.026 0.000 0.954 51 K HN 0.297 nan 8.250 nan 0.000 0.470 52 G N 3.297 112.043 108.800 -0.090 0.000 2.157 52 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 52 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 52 G C -0.223 174.607 174.900 -0.117 0.000 0.979 52 G CA -0.003 45.064 45.100 -0.054 0.000 0.650 52 G HN 0.584 nan 8.290 nan 0.000 0.529 53 L N 2.107 123.148 121.223 -0.304 0.000 2.559 53 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 53 L C 0.649 177.247 176.870 -0.455 0.000 1.205 53 L CA 0.623 55.128 54.840 -0.559 0.000 0.907 53 L CB -0.120 41.541 42.059 -0.663 0.000 1.153 53 L HN 0.581 nan 8.230 nan 0.000 0.490 54 H N 2.934 121.674 119.070 -0.551 0.000 2.961 54 H HA 0.628 5.184 4.556 0.000 0.000 0.371 54 H C -1.261 173.834 175.328 -0.388 0.000 1.190 54 H CA -1.386 54.345 56.048 -0.529 0.000 1.138 54 H CB 0.558 29.840 29.762 -0.799 0.000 1.816 54 H HN 0.369 nan 8.280 nan 0.000 0.551 55 L N 1.740 122.880 121.223 -0.139 0.000 2.397 55 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 55 L C 0.577 177.672 176.870 0.375 0.000 1.148 55 L CA 0.405 55.305 54.840 0.101 0.000 0.825 55 L CB 0.663 42.829 42.059 0.179 0.000 1.117 55 L HN 0.879 nan 8.230 nan 0.000 0.456 56 D N -0.420 120.220 120.400 0.400 0.000 2.514 56 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 56 D C 0.134 176.672 176.300 0.396 0.000 1.036 56 D CA 0.671 54.926 54.000 0.425 0.000 0.911 56 D CB 0.881 41.928 40.800 0.412 0.000 1.145 56 D HN 0.580 nan 8.370 nan 0.000 0.495 57 S N -0.469 115.592 115.700 0.601 0.000 2.587 57 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 57 S C -1.225 173.812 174.600 0.728 0.000 1.154 57 S CA -1.055 57.486 58.200 0.568 0.000 0.824 57 S CB 1.626 65.027 63.200 0.335 0.000 1.118 57 S HN 0.112 nan 8.310 nan 0.000 0.462 58 F N -1.237 119.060 119.950 0.579 0.000 2.668 58 F HA 0.908 5.435 4.527 0.000 0.000 0.309 58 F C -1.532 174.558 175.800 0.484 0.000 1.117 58 F CA -1.206 57.073 58.000 0.466 0.000 0.951 58 F CB 1.350 40.551 39.000 0.335 0.000 1.323 58 F HN 0.727 nan 8.300 nan 0.000 0.451 59 V N 1.526 121.839 119.914 0.664 0.000 2.733 59 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 59 V C -1.261 175.183 176.094 0.584 0.000 1.084 59 V CA -0.438 62.184 62.300 0.537 0.000 0.905 59 V CB 1.630 33.706 31.823 0.423 0.000 1.010 59 V HN 1.142 nan 8.190 nan 0.000 0.424 60 H N 7.132 126.455 119.070 0.422 0.000 2.944 60 H HA 0.309 4.865 4.556 -0.000 0.000 0.278 60 H C -0.858 174.525 175.328 0.090 0.000 1.083 60 H CA -0.425 55.674 56.048 0.086 0.000 1.479 60 H CB 0.758 30.535 29.762 0.025 0.000 1.486 60 H HN 0.587 nan 8.280 nan 0.000 0.493 61 L N 6.505 127.723 121.223 -0.008 0.000 2.278 61 L HA 0.076 4.416 4.340 -0.000 0.000 0.287 61 L C 0.492 177.214 176.870 -0.246 0.000 1.072 61 L CA -0.219 54.545 54.840 -0.127 0.000 0.819 61 L CB 0.557 42.657 42.059 0.069 0.000 1.176 61 L HN 0.867 nan 8.230 nan 0.000 0.435 62 H N -0.202 118.697 119.070 -0.284 0.000 3.255 62 H HA 0.318 4.874 4.556 -0.000 0.000 0.256 62 H C -0.413 174.709 175.328 -0.343 0.000 1.049 62 H CA -0.486 55.379 56.048 -0.306 0.000 1.202 62 H CB 0.408 29.967 29.762 -0.339 0.000 1.497 62 H HN 0.516 nan 8.280 nan 0.000 0.503 63 H N -0.023 118.887 119.070 -0.268 0.000 2.947 63 H HA 0.616 5.172 4.556 -0.000 0.000 0.354 63 H C -1.683 173.609 175.328 -0.060 0.000 1.085 63 H CA -0.886 55.105 56.048 -0.095 0.000 1.253 63 H CB 2.762 32.490 29.762 -0.057 0.000 1.757 63 H HN 0.071 nan 8.280 nan 0.000 0.523 64 V N 3.040 123.048 119.914 0.157 0.000 2.612 64 V HA 0.155 4.275 4.120 -0.000 0.000 0.301 64 V C -0.581 175.663 176.094 0.250 0.000 1.059 64 V CA -0.943 61.452 62.300 0.159 0.000 0.886 64 V CB 1.752 33.652 31.823 0.129 0.000 1.007 64 V HN 1.031 nan 8.190 nan 0.000 0.426 65 D N 3.982 124.509 120.400 0.212 0.000 2.751 65 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 65 D C 1.287 177.771 176.300 0.306 0.000 1.149 65 D CA 2.076 56.230 54.000 0.257 0.000 0.682 65 D CB -1.101 39.874 40.800 0.291 0.000 1.068 65 D HN 1.560 nan 8.370 nan 0.000 0.429 66 G N -1.599 107.287 108.800 0.144 0.000 2.157 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.248 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.248 66 G C -0.030 174.711 174.900 -0.264 0.000 0.979 66 G CA 0.191 45.212 45.100 -0.132 0.000 0.650 66 G HN 0.457 nan 8.290 nan 0.000 0.529 67 Y N 0.494 120.853 120.300 0.099 0.000 2.331 67 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 67 Y C 0.928 176.820 175.900 -0.014 0.000 0.992 67 Y CA -0.963 57.193 58.100 0.093 0.000 1.121 67 Y CB 1.085 39.622 38.460 0.129 0.000 1.184 67 Y HN 0.110 nan 8.280 nan 0.000 0.469 68 R N 3.918 124.413 120.500 -0.008 0.000 2.389 68 R HA 0.350 4.690 4.340 -0.000 0.000 0.295 68 R C -0.886 175.253 176.300 -0.269 0.000 1.075 68 R CA -0.294 55.537 56.100 -0.449 0.000 1.005 68 R CB 0.377 30.453 30.300 -0.372 0.000 0.987 68 R HN 0.747 nan 8.270 nan 0.000 0.452 69 I N 5.034 125.394 120.570 -0.349 0.000 2.371 69 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 69 I C 0.290 176.242 176.117 -0.274 0.000 1.028 69 I CA -0.049 61.142 61.300 -0.181 0.000 1.345 69 I CB 0.650 38.586 38.000 -0.107 0.000 1.407 69 I HN 0.385 nan 8.210 nan 0.000 0.501 70 H N 7.120 126.195 119.070 0.008 0.000 2.524 70 H HA 0.571 5.127 4.556 0.000 0.000 0.353 70 H C -0.797 174.557 175.328 0.044 0.000 1.136 70 H CA -0.653 55.410 56.048 0.025 0.000 1.193 70 H CB 2.227 32.011 29.762 0.036 0.000 1.558 70 H HN 0.358 nan 8.280 nan 0.000 0.515 71 L N 2.729 124.056 121.223 0.173 0.000 2.349 71 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 71 L C 0.106 177.089 176.870 0.189 0.000 0.996 71 L CA -0.612 54.317 54.840 0.149 0.000 0.825 71 L CB 1.866 43.956 42.059 0.052 0.000 1.243 71 L HN 0.656 nan 8.230 nan 0.000 0.412 72 T N -2.188 112.504 114.554 0.229 0.000 2.906 72 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 72 T C 0.567 175.416 174.700 0.248 0.000 1.075 72 T CA -0.678 61.548 62.100 0.210 0.000 1.005 72 T CB 1.901 70.847 68.868 0.131 0.000 1.136 72 T HN 0.292 nan 8.240 nan 0.000 0.498 73 S N 0.252 116.052 115.700 0.167 0.000 2.436 73 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 73 S C 0.420 175.123 174.600 0.171 0.000 1.014 73 S CA 0.617 58.869 58.200 0.087 0.000 0.950 73 S CB -0.186 63.028 63.200 0.024 0.000 0.784 73 S HN 0.724 nan 8.310 nan 0.000 0.504 74 E N -0.041 120.235 120.200 0.125 0.000 2.238 74 E HA 0.659 5.009 4.350 -0.000 0.000 0.267 74 E C -0.601 175.912 176.600 -0.146 0.000 0.887 74 E CA -0.584 55.833 56.400 0.028 0.000 0.769 74 E CB 1.981 31.677 29.700 -0.006 0.000 1.187 74 E HN 0.248 nan 8.360 nan 0.000 0.416 81 E N 0.464 120.676 120.200 0.020 0.000 2.051 81 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 81 E C -0.227 176.387 176.600 0.022 0.000 0.979 81 E CA 1.104 57.520 56.400 0.026 0.000 0.803 81 E CB 0.282 30.005 29.700 0.037 0.000 0.761 81 E HN 0.233 nan 8.360 nan 0.000 0.451 82 K N -0.154 120.247 120.400 0.002 0.000 2.375 82 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 82 K C -0.721 175.840 176.600 -0.066 0.000 0.942 82 K CA -0.509 55.757 56.287 -0.034 0.000 0.806 82 K CB 2.394 34.816 32.500 -0.131 0.000 1.227 82 K HN -0.130 nan 8.250 nan 0.000 0.430 83 R N 1.264 121.737 120.500 -0.045 0.000 2.867 83 R HA 0.478 4.818 4.340 -0.000 0.000 0.268 83 R C -0.769 175.410 176.300 -0.200 0.000 1.014 83 R CA -1.013 54.992 56.100 -0.159 0.000 0.946 83 R CB 1.248 31.386 30.300 -0.272 0.000 1.208 83 R HN 0.325 nan 8.270 nan 0.000 0.477 84 L N 2.108 123.173 121.223 -0.263 0.000 2.380 84 L HA 0.265 4.605 4.340 -0.000 0.000 0.273 84 L C -0.947 175.697 176.870 -0.376 0.000 1.138 84 L CA 0.215 54.932 54.840 -0.204 0.000 0.832 84 L CB 0.227 42.181 42.059 -0.175 0.000 1.124 84 L HN 0.457 nan 8.230 nan 0.000 0.454 85 Y N 2.760 123.036 120.300 -0.040 0.000 2.338 85 Y HA 0.271 4.821 4.550 -0.000 0.000 0.333 85 Y C -0.230 175.695 175.900 0.042 0.000 0.968 85 Y CA -0.597 57.490 58.100 -0.023 0.000 1.123 85 Y CB 1.785 40.223 38.460 -0.036 0.000 1.165 85 Y HN 0.338 nan 8.280 nan 0.000 0.452 86 F N 4.590 124.562 119.950 0.036 0.000 2.420 86 F HA 0.640 5.167 4.527 -0.000 0.000 0.352 86 F C -0.978 174.861 175.800 0.066 0.000 1.108 86 F CA -0.809 57.245 58.000 0.091 0.000 1.162 86 F CB 0.514 39.585 39.000 0.119 0.000 1.118 86 F HN 0.153 nan 8.300 nan 0.000 0.510 87 V N 6.325 125.803 119.914 -0.727 0.000 2.443 87 V HA 0.279 4.399 4.120 -0.000 0.000 0.293 87 V C -0.927 174.508 176.094 -1.098 0.000 1.021 87 V CA -0.974 60.870 62.300 -0.760 0.000 0.848 87 V CB 1.603 33.116 31.823 -0.517 0.000 0.998 87 V HN 0.820 nan 8.190 nan 0.000 0.424 88 N N 3.047 121.201 118.700 -0.910 0.000 2.430 88 N HA 0.639 5.379 4.740 -0.000 0.000 0.292 88 N C -1.211 174.036 175.510 -0.437 0.000 1.051 88 N CA -0.607 52.102 53.050 -0.568 0.000 0.917 88 N CB 1.315 39.678 38.487 -0.207 0.000 1.164 88 N HN 0.332 nan 8.380 nan 0.000 0.484 89 F N 1.300 121.242 119.950 -0.013 0.000 2.411 89 F HA 0.672 5.199 4.527 0.000 0.000 0.355 89 F C 1.187 176.991 175.800 0.007 0.000 1.117 89 F CA -0.096 57.894 58.000 -0.017 0.000 1.139 89 F CB 1.277 40.260 39.000 -0.028 0.000 1.120 89 F HN 0.800 nan 8.300 nan 0.000 0.493 101 Y N 0.988 121.239 120.300 -0.080 0.000 3.018 101 Y HA -0.197 4.353 4.550 -0.000 0.000 0.181 101 Y C 0.678 176.391 175.900 -0.313 0.000 1.542 101 Y CA 1.284 59.215 58.100 -0.282 0.000 0.975 101 Y CB -2.684 35.535 38.460 -0.402 0.000 1.379 101 Y HN 0.422 nan 8.280 nan 0.000 0.423 102 H N 0.822 119.868 119.070 -0.041 0.000 2.476 102 H HA 0.041 4.597 4.556 0.000 0.000 0.292 102 H C 1.706 177.076 175.328 0.070 0.000 1.019 102 H CA 1.318 57.368 56.048 0.004 0.000 1.330 102 H CB 0.473 30.261 29.762 0.043 0.000 1.451 102 H HN 0.502 nan 8.280 nan 0.000 0.535 103 D N 0.146 120.702 120.400 0.261 0.000 2.349 103 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 103 D C 0.055 176.657 176.300 0.502 0.000 1.029 103 D CA 0.076 54.305 54.000 0.381 0.000 0.879 103 D CB -0.224 40.784 40.800 0.346 0.000 0.906 103 D HN 0.400 nan 8.370 nan 0.000 0.528 104 F N -1.757 118.329 119.950 0.227 0.000 2.711 104 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 104 F C -0.975 174.851 175.800 0.043 0.000 1.141 104 F CA -1.118 56.870 58.000 -0.020 0.000 0.941 104 F CB 1.777 40.750 39.000 -0.045 0.000 1.349 104 F HN -0.222 nan 8.300 nan 0.000 0.464 105 T N 0.430 115.019 114.554 0.058 0.000 2.821 105 T HA 0.685 5.035 4.350 -0.000 0.000 0.306 105 T C -2.236 172.586 174.700 0.204 0.000 1.313 105 T CA -0.527 61.630 62.100 0.096 0.000 1.012 105 T CB 1.809 70.730 68.868 0.088 0.000 1.298 105 T HN 0.745 nan 8.240 nan 0.000 0.502 106 V N 3.328 123.388 119.914 0.243 0.000 2.487 106 V HA 0.777 4.897 4.120 -0.000 0.000 0.298 106 V C 0.024 176.218 176.094 0.167 0.000 1.028 106 V CA -0.583 61.873 62.300 0.260 0.000 0.860 106 V CB 1.227 33.255 31.823 0.341 0.000 0.991 106 V HN 0.855 nan 8.190 nan 0.000 0.427 107 V N 2.897 122.900 119.914 0.147 0.000 3.074 107 V HA 0.814 4.934 4.120 -0.000 0.000 0.314 107 V C -0.704 175.465 176.094 0.125 0.000 1.117 107 V CA -0.887 61.488 62.300 0.125 0.000 1.014 107 V CB 2.262 34.142 31.823 0.095 0.000 1.057 107 V HN 0.437 nan 8.190 nan 0.000 0.438 108 V N 1.997 121.961 119.914 0.082 0.000 2.370 108 V HA 0.934 5.054 4.120 -0.000 0.000 0.283 108 V C 0.446 176.553 176.094 0.021 0.000 1.023 108 V CA 0.579 62.874 62.300 -0.008 0.000 0.857 108 V CB 0.653 32.328 31.823 -0.246 0.000 0.985 108 V HN 1.542 nan 8.190 nan 0.000 0.443 109 A N 3.349 126.228 122.820 0.100 0.000 2.593 109 A HA 0.736 5.056 4.320 -0.000 0.000 0.290 109 A C 0.030 177.685 177.584 0.118 0.000 1.126 109 A CA -0.253 51.818 52.037 0.057 0.000 0.695 109 A CB 1.609 20.571 19.000 -0.062 0.000 1.290 109 A HN 0.738 nan 8.150 nan 0.000 0.414 110 D N -0.281 120.146 120.400 0.044 0.000 2.346 110 D HA 0.184 4.824 4.640 -0.000 0.000 0.206 110 D C 0.658 176.998 176.300 0.068 0.000 1.001 110 D CA 1.082 55.121 54.000 0.064 0.000 0.871 110 D CB 0.104 40.920 40.800 0.027 0.000 0.943 110 D HN 0.724 nan 8.370 nan 0.000 0.518 111 S N -1.776 113.894 115.700 -0.049 0.000 2.556 111 S HA 0.516 4.986 4.470 -0.000 0.000 0.271 111 S C -2.504 171.823 174.600 -0.456 0.000 1.135 111 S CA -1.267 56.863 58.200 -0.117 0.000 0.858 111 S CB 2.301 65.455 63.200 -0.077 0.000 1.114 111 S HN -0.323 nan 8.310 nan 0.000 0.468 112 P HA -0.126 nan 4.420 nan 0.000 0.218 112 P C 1.444 178.552 177.300 -0.320 0.000 1.148 112 P CA 1.271 64.077 63.100 -0.491 0.000 0.822 112 P CB 0.066 31.680 31.700 -0.145 0.000 0.784 113 Q N -0.265 119.416 119.800 -0.197 0.000 2.020 113 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 113 Q C 2.253 178.173 176.000 -0.134 0.000 0.982 113 Q CA 2.192 57.918 55.803 -0.128 0.000 0.838 113 Q CB -1.185 27.505 28.738 -0.080 0.000 0.899 113 Q HN 0.393 nan 8.270 nan 0.000 0.423 114 S N 0.641 116.251 115.700 -0.151 0.000 2.428 114 S HA 0.052 4.522 4.470 -0.000 0.000 0.230 114 S C 2.131 176.645 174.600 -0.143 0.000 1.014 114 S CA 0.751 58.880 58.200 -0.117 0.000 0.957 114 S CB -0.162 62.985 63.200 -0.089 0.000 0.784 114 S HN 0.366 nan 8.310 nan 0.000 0.499 115 A N 2.429 125.086 122.820 -0.270 0.000 1.898 115 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 115 A C 2.257 179.750 177.584 -0.151 0.000 1.181 115 A CA 1.385 53.259 52.037 -0.271 0.000 0.620 115 A CB -0.522 18.111 19.000 -0.612 0.000 0.819 115 A HN 0.536 nan 8.150 nan 0.000 0.442 116 K N -0.570 119.740 120.400 -0.151 0.000 2.097 116 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 116 K C 2.321 178.913 176.600 -0.014 0.000 1.049 116 K CA 1.549 57.789 56.287 -0.078 0.000 0.933 116 K CB -0.166 32.289 32.500 -0.075 0.000 0.717 116 K HN 0.587 nan 8.250 nan 0.000 0.442 117 Q N 0.493 120.277 119.800 -0.026 0.000 2.123 117 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 117 Q C 2.161 178.175 176.000 0.023 0.000 0.966 117 Q CA 0.919 56.722 55.803 0.002 0.000 0.845 117 Q CB 0.027 28.758 28.738 -0.012 0.000 0.907 117 Q HN 0.293 nan 8.270 nan 0.000 0.439 118 L N 0.022 121.252 121.223 0.012 0.000 2.141 118 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 118 L C 2.390 179.304 176.870 0.072 0.000 1.094 118 L CA 0.814 55.676 54.840 0.036 0.000 0.763 118 L CB -0.380 41.695 42.059 0.027 0.000 0.908 118 L HN 0.195 nan 8.230 nan 0.000 0.437 119 A N 0.021 122.892 122.820 0.086 0.000 1.930 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 119 A C 2.339 180.092 177.584 0.281 0.000 1.175 119 A CA 1.263 53.411 52.037 0.184 0.000 0.627 119 A CB -0.370 18.699 19.000 0.115 0.000 0.815 119 A HN 0.299 nan 8.150 nan 0.000 0.443 120 R N -0.459 120.159 120.500 0.197 0.000 2.096 120 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 120 R C 2.257 178.606 176.300 0.082 0.000 1.127 120 R CA 1.146 57.317 56.100 0.119 0.000 0.968 120 R CB -0.389 29.956 30.300 0.076 0.000 0.861 120 R HN 0.484 nan 8.270 nan 0.000 0.440 121 A N 0.658 123.526 122.820 0.081 0.000 2.168 121 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 121 A C 1.721 179.346 177.584 0.069 0.000 1.152 121 A CA 0.838 52.915 52.037 0.066 0.000 0.716 121 A CB -0.123 18.906 19.000 0.050 0.000 0.794 121 A HN 0.315 nan 8.150 nan 0.000 0.465 122 Q N -2.087 117.767 119.800 0.090 0.000 2.432 122 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 122 Q C 1.505 177.537 176.000 0.052 0.000 0.945 122 Q CA 0.590 56.435 55.803 0.070 0.000 0.924 122 Q CB -0.104 28.690 28.738 0.093 0.000 1.016 122 Q HN 0.780 nan 8.270 nan 0.000 0.503 123 F N 1.082 120.975 119.950 -0.096 0.000 2.074 123 F HA -0.113 4.414 4.527 -0.000 0.000 0.293 123 F C 1.118 176.868 175.800 -0.083 0.000 1.116 123 F CA 1.155 59.072 58.000 -0.138 0.000 1.212 123 F CB 0.177 39.055 39.000 -0.203 0.000 0.998 123 F HN -0.080 nan 8.300 nan 0.000 0.471 143 D N 1.915 122.323 120.400 0.014 0.000 2.525 143 D HA 0.642 5.282 4.640 -0.000 0.000 0.249 143 D C -1.143 175.135 176.300 -0.037 0.000 1.072 143 D CA -0.338 53.660 54.000 -0.003 0.000 1.067 143 D CB 2.607 43.405 40.800 -0.004 0.000 1.282 143 D HN 0.628 nan 8.370 nan 0.000 0.587 144 D N -0.534 119.826 120.400 -0.067 0.000 2.498 144 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 144 D C -1.131 175.114 176.300 -0.093 0.000 1.070 144 D CA -0.489 53.478 54.000 -0.055 0.000 0.842 144 D CB 1.018 41.804 40.800 -0.022 0.000 1.361 144 D HN 0.452 nan 8.370 nan 0.000 0.484 145 C N 3.294 122.568 119.300 -0.044 0.000 2.707 145 C HA 0.910 5.370 4.460 -0.000 0.000 0.313 145 C C -1.463 173.588 174.990 0.102 0.000 1.209 145 C CA -0.912 58.095 59.018 -0.018 0.000 1.635 145 C CB 0.378 28.095 27.740 -0.038 0.000 2.206 145 C HN 0.619 nan 8.230 nan 0.000 0.485 146 L N 2.977 124.312 121.223 0.185 0.000 2.385 146 L HA 0.655 4.995 4.340 -0.000 0.000 0.273 146 L C -0.355 176.580 176.870 0.108 0.000 0.990 146 L CA -0.084 54.863 54.840 0.178 0.000 0.821 146 L CB 1.380 43.580 42.059 0.235 0.000 1.279 146 L HN 1.125 nan 8.230 nan 0.000 0.412 147 C N 5.375 124.664 119.300 -0.018 0.000 2.373 147 C HA 0.524 4.984 4.460 -0.000 0.000 0.354 147 C C 0.231 175.028 174.990 -0.321 0.000 1.249 147 C CA -0.575 58.237 59.018 -0.343 0.000 1.784 147 C CB -0.392 27.160 27.740 -0.314 0.000 2.408 147 C HN 0.564 nan 8.230 nan 0.000 0.542 148 V N 8.523 128.184 119.914 -0.421 0.000 2.258 148 V HA 0.242 4.362 4.120 -0.000 0.000 0.258 148 V C 0.682 176.597 176.094 -0.299 0.000 1.121 148 V CA 0.334 62.380 62.300 -0.423 0.000 0.942 148 V CB 0.292 31.705 31.823 -0.683 0.000 1.170 148 V HN 0.989 nan 8.190 nan 0.000 0.487 149 D N 3.043 123.317 120.400 -0.209 0.000 2.415 149 D HA 0.088 4.728 4.640 -0.000 0.000 0.269 149 D C 0.386 176.651 176.300 -0.058 0.000 1.099 149 D CA -0.029 53.906 54.000 -0.107 0.000 0.865 149 D CB 1.078 41.830 40.800 -0.081 0.000 1.359 149 D HN 0.412 nan 8.370 nan 0.000 0.506 150 L N 1.860 123.007 121.223 -0.126 0.000 2.415 150 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 150 L C -1.836 174.945 176.870 -0.149 0.000 0.984 150 L CA -0.636 54.070 54.840 -0.223 0.000 0.853 150 L CB 1.931 43.814 42.059 -0.294 0.000 1.215 150 L HN -0.243 nan 8.230 nan 0.000 0.419 151 V N 3.651 123.508 119.914 -0.094 0.000 2.443 151 V HA 0.328 4.448 4.120 -0.000 0.000 0.293 151 V C -0.662 175.462 176.094 0.049 0.000 1.021 151 V CA -0.703 61.592 62.300 -0.008 0.000 0.848 151 V CB 1.624 33.471 31.823 0.041 0.000 0.998 151 V HN 0.802 nan 8.190 nan 0.000 0.424 152 D N 4.430 124.853 120.400 0.040 0.000 2.735 152 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 152 D C 0.840 177.179 176.300 0.064 0.000 1.175 152 D CA 1.000 55.042 54.000 0.071 0.000 0.683 152 D CB -0.856 40.019 40.800 0.125 0.000 1.008 152 D HN 0.837 nan 8.370 nan 0.000 0.416 153 N N -0.521 118.122 118.700 -0.095 0.000 2.714 153 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 153 N C -0.748 174.492 175.510 -0.449 0.000 1.117 153 N CA 1.154 54.051 53.050 -0.255 0.000 0.719 153 N CB -0.942 37.413 38.487 -0.220 0.000 1.081 153 N HN 0.632 nan 8.380 nan 0.000 0.557 154 H N -0.921 118.043 119.070 -0.177 0.000 2.589 154 H HA 0.380 4.936 4.556 0.000 0.000 0.351 154 H C -0.562 174.659 175.328 -0.178 0.000 1.074 154 H CA -0.405 55.579 56.048 -0.107 0.000 1.203 154 H CB 0.674 30.425 29.762 -0.018 0.000 1.558 154 H HN -0.001 nan 8.280 nan 0.000 0.522 155 Y N 1.393 121.751 120.300 0.097 0.000 2.304 155 Y HA 0.299 4.849 4.550 0.000 0.000 0.328 155 Y C 0.088 176.022 175.900 0.057 0.000 1.123 155 Y CA -0.566 57.562 58.100 0.047 0.000 1.218 155 Y CB 0.989 39.461 38.460 0.020 0.000 1.207 155 Y HN 0.324 nan 8.280 nan 0.000 0.495 156 V N 3.802 123.816 119.914 0.167 0.000 2.333 156 V HA 0.318 4.438 4.120 -0.000 0.000 0.274 156 V C 0.011 176.163 176.094 0.096 0.000 1.028 156 V CA -0.688 61.670 62.300 0.097 0.000 0.851 156 V CB 0.609 32.437 31.823 0.008 0.000 1.000 156 V HN 0.901 nan 8.190 nan 0.000 0.456 157 T N 3.703 118.332 114.554 0.124 0.000 2.940 157 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 157 T C -0.688 174.108 174.700 0.160 0.000 1.033 157 T CA -0.797 61.371 62.100 0.114 0.000 1.033 157 T CB 1.832 70.757 68.868 0.096 0.000 1.079 157 T HN 0.292 nan 8.240 nan 0.000 0.496 158 L N 1.040 122.359 121.223 0.160 0.000 2.362 158 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 158 L C -0.136 176.942 176.870 0.347 0.000 1.002 158 L CA -0.818 54.163 54.840 0.235 0.000 0.818 158 L CB 2.101 44.237 42.059 0.129 0.000 1.298 158 L HN 0.815 nan 8.230 nan 0.000 0.420 159 E N 2.285 122.732 120.200 0.412 0.000 2.246 159 E HA 0.247 4.597 4.350 -0.000 0.000 0.266 159 E C -1.668 175.087 176.600 0.259 0.000 0.880 159 E CA -0.737 55.871 56.400 0.347 0.000 0.762 159 E CB 1.943 31.846 29.700 0.338 0.000 1.180 159 E HN 0.416 nan 8.360 nan 0.000 0.416 160 F N 5.268 125.215 119.950 -0.006 0.000 2.502 160 F HA 0.118 4.645 4.527 -0.000 0.000 0.371 160 F C 0.480 176.216 175.800 -0.106 0.000 1.083 160 F CA 0.332 58.144 58.000 -0.314 0.000 1.174 160 F CB 0.640 39.390 39.000 -0.416 0.000 1.096 160 F HN 0.533 nan 8.300 nan 0.000 0.545 161 D N 2.245 122.280 120.400 -0.609 0.000 2.514 161 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 161 D C 1.466 177.410 176.300 -0.593 0.000 1.159 161 D CA 0.554 54.305 54.000 -0.414 0.000 0.823 161 D CB 0.156 40.906 40.800 -0.084 0.000 1.097 161 D HN 0.763 nan 8.370 nan 0.000 0.519 162 G N 0.456 108.663 108.800 -0.988 0.000 2.199 162 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 162 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 162 G C 0.030 174.728 174.900 -0.336 0.000 0.982 162 G CA 0.195 44.898 45.100 -0.662 0.000 0.632 162 G HN 0.529 nan 8.290 nan 0.000 0.529 163 E N 0.934 120.939 120.200 -0.325 0.000 2.338 163 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 163 E C 0.131 176.554 176.600 -0.295 0.000 1.029 163 E CA -0.276 55.900 56.400 -0.373 0.000 0.872 163 E CB 0.314 29.593 29.700 -0.702 0.000 1.015 163 E HN 0.266 nan 8.360 nan 0.000 0.417 164 Q N 2.477 122.161 119.800 -0.194 0.000 2.214 164 Q HA 0.262 4.602 4.340 -0.000 0.000 0.251 164 Q C -0.819 175.135 176.000 -0.077 0.000 0.936 164 Q CA -0.325 55.425 55.803 -0.087 0.000 0.894 164 Q CB 1.863 30.573 28.738 -0.046 0.000 1.252 164 Q HN 0.558 nan 8.270 nan 0.000 0.448 165 Q N 2.142 121.926 119.800 -0.028 0.000 2.274 165 Q HA 0.397 4.737 4.340 -0.000 0.000 0.268 165 Q C -2.413 173.580 176.000 -0.012 0.000 1.015 165 Q CA -1.737 54.040 55.803 -0.044 0.000 0.775 165 Q CB 1.935 30.576 28.738 -0.163 0.000 1.256 165 Q HN 0.326 nan 8.270 nan 0.000 0.442 166 P HA 0.081 nan 4.420 nan 0.000 0.276 166 P C -0.460 176.865 177.300 0.042 0.000 1.235 166 P CA -0.213 62.896 63.100 0.015 0.000 0.772 166 P CB 0.655 32.359 31.700 0.006 0.000 0.871 167 L N 4.363 125.627 121.223 0.069 0.000 2.376 167 L HA 0.142 4.482 4.340 -0.000 0.000 0.250 167 L C 0.101 177.091 176.870 0.201 0.000 1.335 167 L CA -0.297 54.635 54.840 0.153 0.000 1.214 167 L CB -0.455 41.684 42.059 0.133 0.000 1.395 167 L HN 0.225 nan 8.230 nan 0.000 0.424 168 V N 0.727 120.713 119.914 0.119 0.000 2.914 168 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 168 V C -2.600 173.425 176.094 -0.115 0.000 1.084 168 V CA -2.597 59.651 62.300 -0.088 0.000 0.963 168 V CB 1.496 33.260 31.823 -0.099 0.000 1.025 168 V HN 0.247 nan 8.190 nan 0.000 0.432 169 P HA 0.200 nan 4.420 nan 0.000 0.266 169 P C -0.149 177.091 177.300 -0.101 0.000 1.195 169 P CA 0.243 63.208 63.100 -0.225 0.000 0.768 169 P CB 0.515 31.991 31.700 -0.374 0.000 0.838 170 D N 0.540 120.902 120.400 -0.063 0.000 2.183 170 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 170 D C 0.019 176.277 176.300 -0.069 0.000 0.969 170 D CA 1.285 55.257 54.000 -0.047 0.000 0.842 170 D CB 0.049 40.845 40.800 -0.006 0.000 0.957 170 D HN 0.440 nan 8.370 nan 0.000 0.484 171 W N 0.546 121.565 121.300 -0.469 0.000 3.479 171 W HA 0.321 4.981 4.660 0.000 0.000 0.304 171 W C -1.679 174.693 176.519 -0.246 0.000 1.243 171 W CA -0.865 56.270 57.345 -0.351 0.000 1.202 171 W CB 1.021 30.220 29.460 -0.435 0.000 1.346 171 W HN -0.365 nan 8.180 nan 0.000 0.539 172 K N 4.390 124.161 120.400 -1.049 0.000 2.477 172 K HA 0.977 5.297 4.320 -0.000 0.000 0.255 172 K C -0.213 175.439 176.600 -1.581 0.000 0.952 172 K CA -0.655 54.956 56.287 -1.128 0.000 0.826 172 K CB 2.581 34.790 32.500 -0.486 0.000 1.331 172 K HN 0.893 nan 8.250 nan 0.000 0.437 173 G N 0.642 108.728 108.800 -1.191 0.000 2.564 173 G HA2 0.101 4.061 3.960 -0.000 0.000 0.139 173 G HA3 0.101 4.061 3.960 -0.000 0.000 0.139 173 G C -2.204 172.700 174.900 0.007 0.000 1.147 173 G CA -0.627 44.152 45.100 -0.535 0.000 1.031 173 G HN 0.578 nan 8.290 nan 0.000 0.482 174 Y N 1.211 121.625 120.300 0.189 0.000 2.301 174 Y HA 0.707 5.257 4.550 0.000 0.000 0.325 174 Y C -0.801 175.290 175.900 0.319 0.000 1.103 174 Y CA -0.682 57.549 58.100 0.217 0.000 1.182 174 Y CB 2.158 40.619 38.460 0.001 0.000 1.139 174 Y HN 0.567 nan 8.280 nan 0.000 0.443 175 Q N 8.557 128.436 119.800 0.132 0.000 2.397 175 Q HA 0.527 4.867 4.340 -0.000 0.000 0.260 175 Q C -2.991 172.881 176.000 -0.213 0.000 1.002 175 Q CA -2.473 53.341 55.803 0.019 0.000 0.716 175 Q CB 1.988 30.720 28.738 -0.009 0.000 1.258 175 Q HN 0.330 nan 8.270 nan 0.000 0.477 176 P HA 0.066 nan 4.420 nan 0.000 0.271 176 P C -0.628 176.495 177.300 -0.296 0.000 1.218 176 P CA -0.044 62.907 63.100 -0.249 0.000 0.780 176 P CB 0.621 32.251 31.700 -0.118 0.000 0.901 177 L N 4.521 125.512 121.223 -0.386 0.000 2.371 177 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 177 L C -1.804 174.889 176.870 -0.295 0.000 1.124 177 L CA -1.889 52.637 54.840 -0.522 0.000 0.816 177 L CB 0.147 41.840 42.059 -0.609 0.000 1.129 177 L HN 0.233 nan 8.230 nan 0.000 0.448 178 P HA 0.091 nan 4.420 nan 0.000 0.272 178 P C -0.045 177.197 177.300 -0.096 0.000 1.230 178 P CA -0.261 62.779 63.100 -0.101 0.000 0.788 178 P CB 0.655 32.340 31.700 -0.024 0.000 0.949 179 E N 0.187 120.347 120.200 -0.066 0.000 2.400 179 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 179 E C 1.232 177.809 176.600 -0.039 0.000 1.012 179 E CA -0.002 56.362 56.400 -0.060 0.000 0.875 179 E CB 0.076 29.745 29.700 -0.051 0.000 0.859 179 E HN 0.571 nan 8.360 nan 0.000 0.498 180 G N 0.000 108.784 108.800 -0.027 0.000 5.446 180 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 180 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925