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 2zp0_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKCFYTTDT DATA SEQUENCE ECDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.008 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 7 V N 1.572 121.504 119.914 0.029 0.000 2.483 7 V HA 0.779 4.899 4.120 0.000 0.000 0.297 7 V C 0.873 177.021 176.094 0.090 0.000 1.027 7 V CA -0.523 61.816 62.300 0.064 0.000 0.855 7 V CB 1.270 33.161 31.823 0.114 0.000 0.995 7 V HN 1.463 nan 8.190 nan 0.000 0.424 8 A N 4.207 127.055 122.820 0.047 0.000 2.531 8 A HA 0.650 4.970 4.320 0.000 0.000 0.236 8 A C 0.865 178.524 177.584 0.124 0.000 1.062 8 A CA 0.595 52.647 52.037 0.025 0.000 0.760 8 A CB 0.233 19.191 19.000 -0.069 0.000 0.995 8 A HN 1.469 nan 8.150 nan 0.000 0.501 9 A N 1.395 124.252 122.820 0.061 0.000 2.429 9 A HA 0.577 4.897 4.320 0.000 0.000 0.242 9 A C -0.031 177.580 177.584 0.045 0.000 1.088 9 A CA 0.784 52.806 52.037 -0.024 0.000 0.784 9 A CB -0.108 18.642 19.000 -0.417 0.000 1.038 9 A HN 1.834 nan 8.150 nan 0.000 0.501 10 Y N -3.024 117.284 120.300 0.012 0.000 2.744 10 Y HA 0.569 5.119 4.550 0.000 0.000 0.330 10 Y C 0.107 176.029 175.900 0.037 0.000 1.263 10 Y CA -1.362 56.740 58.100 0.003 0.000 1.065 10 Y CB 0.507 38.971 38.460 0.006 0.000 1.306 10 Y HN 0.599 nan 8.280 nan 0.000 0.459 11 N N -0.252 118.602 118.700 0.257 0.000 2.693 11 N HA -0.171 4.569 4.740 0.000 0.000 0.249 11 N C -1.179 174.359 175.510 0.048 0.000 1.119 11 N CA 0.874 54.015 53.050 0.152 0.000 0.717 11 N CB -1.073 37.523 38.487 0.182 0.000 1.071 11 N HN 0.668 nan 8.380 nan 0.000 0.555 12 L N 0.656 121.891 121.223 0.021 0.000 2.628 12 L HA 0.034 4.374 4.340 0.000 0.000 0.274 12 L C 1.002 177.820 176.870 -0.088 0.000 1.209 12 L CA 1.192 56.006 54.840 -0.044 0.000 0.930 12 L CB 0.100 42.088 42.059 -0.119 0.000 1.183 12 L HN 0.042 nan 8.230 nan 0.000 0.492 13 T N 1.696 116.165 114.554 -0.142 0.000 2.893 13 T HA 0.443 4.794 4.350 0.000 0.000 0.291 13 T C -0.911 173.650 174.700 -0.232 0.000 1.028 13 T CA -0.511 61.523 62.100 -0.109 0.000 0.995 13 T CB 0.851 69.703 68.868 -0.027 0.000 1.051 13 T HN 0.309 nan 8.240 nan 0.000 0.470 14 W N 2.428 123.673 121.300 -0.092 0.000 2.361 14 W HA 0.505 5.165 4.660 0.000 0.000 0.309 14 W C 0.353 176.759 176.519 -0.189 0.000 1.122 14 W CA -0.810 56.390 57.345 -0.241 0.000 1.208 14 W CB 0.853 30.021 29.460 -0.485 0.000 1.246 14 W HN 0.061 nan 8.180 nan 0.000 0.490 15 K N 3.176 123.593 120.400 0.028 0.000 2.464 15 K HA 0.407 4.728 4.320 0.000 0.000 0.252 15 K C -0.830 175.783 176.600 0.022 0.000 1.000 15 K CA -0.495 55.801 56.287 0.015 0.000 0.951 15 K CB 1.719 34.205 32.500 -0.022 0.000 1.183 15 K HN 0.326 nan 8.250 nan 0.000 0.445 16 S N 1.504 117.234 115.700 0.050 0.000 2.557 16 S HA 0.642 5.112 4.470 0.000 0.000 0.291 16 S C -1.170 173.462 174.600 0.052 0.000 1.116 16 S CA -0.346 57.904 58.200 0.083 0.000 0.992 16 S CB 1.052 64.380 63.200 0.213 0.000 1.028 16 S HN 0.417 nan 8.310 nan 0.000 0.484 17 T N 4.557 119.128 114.554 0.027 0.000 3.011 17 T HA 0.423 4.773 4.350 0.000 0.000 0.303 17 T C -0.498 174.195 174.700 -0.011 0.000 0.997 17 T CA -0.768 61.328 62.100 -0.007 0.000 1.007 17 T CB 1.002 69.874 68.868 0.007 0.000 1.017 17 T HN 0.723 nan 8.240 nan 0.000 0.443 18 N N 1.694 120.347 118.700 -0.079 0.000 2.721 18 N HA -0.203 4.537 4.740 0.000 0.000 0.249 18 N C 0.107 175.704 175.510 0.146 0.000 1.072 18 N CA 0.960 54.010 53.050 0.000 0.000 0.710 18 N CB -1.286 37.262 38.487 0.102 0.000 0.993 18 N HN 0.868 nan 8.380 nan 0.000 0.547 19 F N -3.730 116.297 119.950 0.128 0.000 2.619 19 F HA -0.287 4.241 4.527 0.000 0.000 0.425 19 F C 0.995 176.869 175.800 0.124 0.000 0.575 19 F CA 1.187 59.266 58.000 0.133 0.000 1.289 19 F CB -1.319 37.736 39.000 0.092 0.000 1.859 19 F HN 0.068 nan 8.300 nan 0.000 0.280 20 K N 2.528 123.047 120.400 0.197 0.000 2.294 20 K HA 0.359 4.679 4.320 0.000 0.000 0.288 20 K C -0.377 176.297 176.600 0.123 0.000 1.072 20 K CA 0.553 56.923 56.287 0.139 0.000 0.960 20 K CB 0.182 32.730 32.500 0.079 0.000 1.043 20 K HN 0.148 nan 8.250 nan 0.000 0.455 21 T N 5.796 120.437 114.554 0.146 0.000 2.779 21 T HA 0.533 4.883 4.350 0.000 0.000 0.280 21 T C -0.172 174.581 174.700 0.088 0.000 0.987 21 T CA -0.557 61.620 62.100 0.128 0.000 0.966 21 T CB 0.424 69.415 68.868 0.206 0.000 0.933 21 T HN 0.427 nan 8.240 nan 0.000 0.442 22 I N 3.556 124.149 120.570 0.038 0.000 2.512 22 I HA 0.347 4.517 4.170 0.000 0.000 0.287 22 I C -0.867 175.190 176.117 -0.100 0.000 1.069 22 I CA -1.018 60.270 61.300 -0.020 0.000 1.056 22 I CB 2.094 40.068 38.000 -0.043 0.000 1.229 22 I HN 0.381 nan 8.210 nan 0.000 0.429 23 L N 7.188 128.304 121.223 -0.177 0.000 2.305 23 L HA 0.427 4.768 4.340 0.000 0.000 0.281 23 L C -0.195 176.583 176.870 -0.154 0.000 1.085 23 L CA 0.611 55.240 54.840 -0.353 0.000 0.813 23 L CB 0.575 42.327 42.059 -0.511 0.000 1.157 23 L HN 0.555 nan 8.230 nan 0.000 0.436 24 E N 3.575 123.672 120.200 -0.173 0.000 2.339 24 E HA 0.637 4.987 4.350 0.000 0.000 0.262 24 E C -1.593 174.989 176.600 -0.030 0.000 0.934 24 E CA -0.548 55.705 56.400 -0.245 0.000 0.802 24 E CB 2.007 31.555 29.700 -0.254 0.000 1.275 24 E HN 0.690 nan 8.360 nan 0.000 0.427 25 W N -0.466 120.652 121.300 -0.303 0.000 2.760 25 W HA 0.483 5.144 4.660 0.001 0.000 0.430 25 W C -1.594 174.694 176.519 -0.385 0.000 1.072 25 W CA -0.625 56.510 57.345 -0.350 0.000 1.181 25 W CB 0.518 29.733 29.460 -0.408 0.000 1.466 25 W HN 0.347 nan 8.180 nan 0.000 0.597 26 E N 0.812 120.899 120.200 -0.188 0.000 2.433 26 E HA 0.556 4.907 4.350 0.000 0.000 0.273 26 E C -2.579 173.799 176.600 -0.370 0.000 0.950 26 E CA -2.017 54.137 56.400 -0.410 0.000 0.796 26 E CB 3.301 32.597 29.700 -0.673 0.000 1.330 26 E HN 0.157 nan 8.360 nan 0.000 0.455 27 P HA 0.228 nan 4.420 nan 0.000 0.336 27 P C -0.966 176.365 177.300 0.052 0.000 1.288 27 P CA -0.683 62.385 63.100 -0.052 0.000 0.766 27 P CB 0.697 32.475 31.700 0.130 0.000 1.461 28 K N 1.578 122.008 120.400 0.049 0.000 2.294 28 K HA 0.192 4.512 4.320 0.000 0.000 0.288 28 K C -1.798 174.864 176.600 0.104 0.000 1.072 28 K CA -1.524 54.795 56.287 0.053 0.000 0.960 28 K CB -1.394 31.123 32.500 0.028 0.000 1.043 28 K HN 0.371 nan 8.250 nan 0.000 0.455 29 P HA -0.120 nan 4.420 nan 0.000 0.255 29 P C -0.427 176.915 177.300 0.070 0.000 1.151 29 P CA 0.242 63.430 63.100 0.147 0.000 0.767 29 P CB 0.281 32.098 31.700 0.195 0.000 0.736 30 V N 4.432 124.375 119.914 0.048 0.000 2.383 30 V HA 0.215 4.336 4.120 0.000 0.000 0.264 30 V C 0.756 176.860 176.094 0.017 0.000 1.001 30 V CA -0.342 61.978 62.300 0.033 0.000 0.828 30 V CB -0.381 31.466 31.823 0.040 0.000 1.069 30 V HN 0.741 nan 8.190 nan 0.000 0.451 31 N N 1.585 120.289 118.700 0.007 0.000 2.997 31 N HA -0.153 4.587 4.740 0.000 0.000 0.214 31 N C 0.166 175.667 175.510 -0.015 0.000 0.904 31 N CA 0.832 53.883 53.050 0.001 0.000 1.021 31 N CB -0.366 38.125 38.487 0.007 0.000 1.040 31 N HN 0.856 nan 8.380 nan 0.000 0.573 32 Q N 0.681 120.450 119.800 -0.053 0.000 2.356 32 Q HA 0.698 5.038 4.340 0.000 0.000 0.270 32 Q C -0.343 175.513 176.000 -0.241 0.000 1.058 32 Q CA -0.917 54.808 55.803 -0.131 0.000 0.802 32 Q CB 2.651 31.272 28.738 -0.195 0.000 1.303 32 Q HN 0.102 nan 8.270 nan 0.000 0.444 33 V N 0.007 119.840 119.914 -0.136 0.000 2.975 33 V HA 0.678 4.798 4.120 0.000 0.000 0.318 33 V C -1.251 174.808 176.094 -0.058 0.000 1.077 33 V CA -0.625 61.661 62.300 -0.022 0.000 1.000 33 V CB 1.035 32.982 31.823 0.206 0.000 1.066 33 V HN 0.821 nan 8.190 nan 0.000 0.452 34 Y N -0.421 120.093 120.300 0.357 0.000 2.570 34 Y HA 0.809 5.359 4.550 0.000 0.000 0.345 34 Y C 0.303 176.360 175.900 0.262 0.000 1.014 34 Y CA -0.754 57.514 58.100 0.280 0.000 1.063 34 Y CB 2.637 41.265 38.460 0.280 0.000 1.272 34 Y HN 0.761 nan 8.280 nan 0.000 0.477 35 T N 1.587 116.342 114.554 0.335 0.000 3.071 35 T HA 0.489 4.840 4.350 0.000 0.000 0.311 35 T C -1.276 173.376 174.700 -0.080 0.000 1.042 35 T CA -0.607 61.549 62.100 0.092 0.000 1.028 35 T CB 1.242 70.183 68.868 0.121 0.000 1.068 35 T HN 0.330 nan 8.240 nan 0.000 0.451 36 V N 3.865 123.672 119.914 -0.179 0.000 2.617 36 V HA 0.544 4.664 4.120 0.000 0.000 0.298 36 V C -0.168 175.813 176.094 -0.190 0.000 1.048 36 V CA -0.629 61.555 62.300 -0.193 0.000 0.964 36 V CB 1.809 33.541 31.823 -0.151 0.000 1.004 36 V HN 0.790 nan 8.190 nan 0.000 0.466 37 Q N 3.267 123.021 119.800 -0.077 0.000 2.347 37 Q HA 0.657 4.997 4.340 0.000 0.000 0.271 37 Q C -1.212 174.981 176.000 0.322 0.000 1.064 37 Q CA -0.494 55.353 55.803 0.074 0.000 0.800 37 Q CB 3.266 32.006 28.738 0.003 0.000 1.304 37 Q HN 0.738 nan 8.270 nan 0.000 0.438 38 I N 1.056 121.819 120.570 0.322 0.000 2.730 38 I HA 0.699 4.869 4.170 0.000 0.000 0.298 38 I C -1.147 175.063 176.117 0.154 0.000 1.089 38 I CA -0.317 61.173 61.300 0.317 0.000 1.041 38 I CB 1.944 40.105 38.000 0.268 0.000 1.235 38 I HN 0.857 nan 8.210 nan 0.000 0.423 39 S N 2.805 118.492 115.700 -0.021 0.000 2.636 39 S HA 0.580 5.050 4.470 0.000 0.000 0.268 39 S C -0.753 173.679 174.600 -0.280 0.000 1.159 39 S CA -0.498 57.519 58.200 -0.304 0.000 0.815 39 S CB 1.486 64.084 63.200 -1.005 0.000 1.130 39 S HN 0.775 nan 8.310 nan 0.000 0.471 40 T N -1.278 113.055 114.554 -0.368 0.000 2.945 40 T HA 0.519 4.869 4.350 0.000 0.000 0.286 40 T C 0.915 175.418 174.700 -0.329 0.000 1.025 40 T CA -0.886 60.971 62.100 -0.404 0.000 1.039 40 T CB 1.493 70.110 68.868 -0.418 0.000 1.068 40 T HN 0.776 nan 8.240 nan 0.000 0.497 41 K N 0.540 120.794 120.400 -0.242 0.000 2.207 41 K HA -0.157 4.164 4.320 0.000 0.000 0.208 41 K C 1.294 177.804 176.600 -0.150 0.000 1.046 41 K CA 1.617 57.808 56.287 -0.160 0.000 0.929 41 K CB -0.241 32.197 32.500 -0.103 0.000 0.720 41 K HN 0.570 nan 8.250 nan 0.000 0.463 42 S N -0.759 114.842 115.700 -0.165 0.000 2.749 42 S HA 0.204 4.674 4.470 0.000 0.000 0.246 42 S C 0.064 174.575 174.600 -0.147 0.000 1.023 42 S CA -0.298 57.826 58.200 -0.126 0.000 1.012 42 S CB 1.472 64.618 63.200 -0.090 0.000 0.942 42 S HN 0.431 nan 8.310 nan 0.000 0.531 43 G N 0.606 109.274 108.800 -0.221 0.000 2.511 43 G HA2 0.495 4.456 3.960 0.000 0.000 0.316 43 G HA3 0.495 4.456 3.960 0.000 0.000 0.316 43 G C -0.993 173.756 174.900 -0.251 0.000 1.210 43 G CA -0.462 44.514 45.100 -0.206 0.000 0.969 43 G HN 0.112 nan 8.290 nan 0.000 0.492 44 D N -0.832 119.475 120.400 -0.156 0.000 2.329 44 D HA 0.196 4.836 4.640 0.000 0.000 0.246 44 D C -0.532 175.684 176.300 -0.140 0.000 1.111 44 D CA 0.195 54.141 54.000 -0.090 0.000 0.941 44 D CB 0.962 41.768 40.800 0.009 0.000 1.169 44 D HN 0.298 nan 8.370 nan 0.000 0.441 45 W N 1.289 122.602 121.300 0.022 0.000 2.311 45 W HA 0.225 4.885 4.660 -0.000 0.000 0.310 45 W C 0.964 177.489 176.519 0.009 0.000 1.274 45 W CA -0.453 56.902 57.345 0.017 0.000 1.215 45 W CB 0.580 30.038 29.460 -0.002 0.000 1.227 45 W HN -0.047 nan 8.180 nan 0.000 0.523 46 K N 2.889 123.418 120.400 0.214 0.000 2.274 46 K HA 0.436 4.756 4.320 0.000 0.000 0.262 46 K C -0.162 176.507 176.600 0.114 0.000 0.961 46 K CA -0.418 55.956 56.287 0.145 0.000 0.833 46 K CB 0.967 33.532 32.500 0.109 0.000 1.102 46 K HN 0.364 nan 8.250 nan 0.000 0.436 47 S N 3.024 118.783 115.700 0.098 0.000 2.592 47 S HA 0.391 4.861 4.470 0.000 0.000 0.271 47 S C -0.687 173.763 174.600 -0.250 0.000 1.326 47 S CA -0.540 57.648 58.200 -0.020 0.000 1.024 47 S CB 0.760 64.062 63.200 0.171 0.000 0.921 47 S HN 0.484 nan 8.310 nan 0.000 0.527 48 K N -0.102 119.946 120.400 -0.587 0.000 2.556 48 K HA 0.338 4.658 4.320 0.000 0.000 0.274 48 K C -0.845 175.277 176.600 -0.797 0.000 0.966 48 K CA -0.719 55.124 56.287 -0.740 0.000 0.865 48 K CB 1.317 33.653 32.500 -0.274 0.000 1.444 48 K HN 0.802 nan 8.250 nan 0.000 0.433 49 C N 1.613 120.514 119.300 -0.664 0.000 3.727 49 C HA -0.160 4.301 4.460 0.000 0.000 0.293 49 C C 0.277 175.099 174.990 -0.280 0.000 1.339 49 C CA -0.201 58.637 59.018 -0.298 0.000 2.150 49 C CB -2.952 24.748 27.740 -0.067 0.000 1.383 49 C HN 0.572 nan 8.230 nan 0.000 0.614 50 F N 0.003 119.922 119.950 -0.053 0.000 2.593 50 F HA 0.303 4.830 4.527 0.000 0.000 0.393 50 F C 1.231 176.981 175.800 -0.085 0.000 1.037 50 F CA 0.477 58.337 58.000 -0.233 0.000 1.195 50 F CB -0.300 38.553 39.000 -0.244 0.000 1.034 50 F HN 0.518 nan 8.300 nan 0.000 0.552 51 Y N 0.162 120.623 120.300 0.268 0.000 3.152 51 Y HA -0.309 4.241 4.550 0.000 0.000 0.212 51 Y C 1.012 177.034 175.900 0.203 0.000 1.198 51 Y CA 0.561 58.791 58.100 0.216 0.000 1.220 51 Y CB -2.456 36.073 38.460 0.115 0.000 1.326 51 Y HN 0.710 nan 8.280 nan 0.000 0.562 52 T N -0.342 114.403 114.554 0.317 0.000 2.868 52 T HA 0.365 4.715 4.350 0.000 0.000 0.292 52 T C 1.294 176.183 174.700 0.315 0.000 1.028 52 T CA 0.245 62.507 62.100 0.270 0.000 1.059 52 T CB 0.873 69.876 68.868 0.225 0.000 0.991 52 T HN 0.458 nan 8.240 nan 0.000 0.531 53 T N 0.054 114.744 114.554 0.228 0.000 3.054 53 T HA 0.276 4.626 4.350 0.000 0.000 0.255 53 T C 0.096 174.916 174.700 0.200 0.000 1.035 53 T CA -0.541 61.689 62.100 0.217 0.000 0.941 53 T CB 0.087 69.030 68.868 0.126 0.000 1.026 53 T HN 0.461 nan 8.240 nan 0.000 0.533 54 D N 2.861 123.348 120.400 0.144 0.000 2.354 54 D HA 0.301 4.941 4.640 0.000 0.000 0.247 54 D C 0.953 177.137 176.300 -0.194 0.000 1.138 54 D CA -0.004 53.975 54.000 -0.035 0.000 0.958 54 D CB 1.414 42.156 40.800 -0.096 0.000 1.144 54 D HN 0.325 nan 8.370 nan 0.000 0.458 55 T N -2.825 111.377 114.554 -0.587 0.000 3.269 55 T HA 0.296 4.646 4.350 0.000 0.000 0.269 55 T C 0.200 173.715 174.700 -1.976 0.000 0.993 55 T CA -0.615 60.617 62.100 -1.446 0.000 0.909 55 T CB -0.343 67.956 68.868 -0.947 0.000 1.115 55 T HN 0.521 nan 8.240 nan 0.000 0.543 56 E N -0.548 118.838 120.200 -1.356 0.000 2.429 56 E HA 0.655 5.005 4.350 0.000 0.000 0.276 56 E C -1.762 174.615 176.600 -0.372 0.000 0.953 56 E CA -1.342 54.544 56.400 -0.857 0.000 0.787 56 E CB 1.837 31.273 29.700 -0.441 0.000 1.307 56 E HN 0.141 nan 8.360 nan 0.000 0.458 57 C N 2.073 121.310 119.300 -0.104 0.000 2.817 57 C HA 0.352 4.813 4.460 0.000 0.000 0.385 57 C C -1.525 173.463 174.990 -0.003 0.000 1.050 57 C CA -0.598 58.439 59.018 0.032 0.000 1.245 57 C CB 0.594 28.449 27.740 0.191 0.000 1.706 57 C HN 0.893 nan 8.230 nan 0.000 0.488 58 D N 3.864 124.260 120.400 -0.007 0.000 2.343 58 D HA 0.328 4.969 4.640 0.000 0.000 0.255 58 D C 0.464 176.782 176.300 0.029 0.000 1.187 58 D CA 0.137 54.143 54.000 0.011 0.000 0.875 58 D CB 0.676 41.484 40.800 0.014 0.000 1.136 58 D HN 0.658 nan 8.370 nan 0.000 0.469 59 L N 3.397 124.656 121.223 0.060 0.000 3.014 59 L HA 0.112 4.452 4.340 0.000 0.000 0.263 59 L C 1.832 178.746 176.870 0.073 0.000 1.207 59 L CA -0.189 54.697 54.840 0.077 0.000 1.017 59 L CB 0.189 42.335 42.059 0.146 0.000 1.360 59 L HN 0.407 nan 8.230 nan 0.000 0.560 60 T N -0.277 114.326 114.554 0.082 0.000 2.635 60 T HA -0.202 4.148 4.350 0.000 0.000 0.267 60 T C 1.342 176.083 174.700 0.069 0.000 1.040 60 T CA 1.807 63.966 62.100 0.098 0.000 1.156 60 T CB -0.083 68.852 68.868 0.111 0.000 0.863 60 T HN 0.346 nan 8.240 nan 0.000 0.430 61 D N 0.688 121.122 120.400 0.057 0.000 2.263 61 D HA -0.076 4.564 4.640 0.000 0.000 0.208 61 D C 2.163 178.477 176.300 0.023 0.000 0.971 61 D CA 0.779 54.805 54.000 0.043 0.000 0.867 61 D CB -0.048 40.778 40.800 0.044 0.000 0.929 61 D HN 0.450 nan 8.370 nan 0.000 0.492 62 E N 0.477 120.682 120.200 0.008 0.000 2.075 62 E HA -0.046 4.304 4.350 0.000 0.000 0.190 62 E C 2.423 178.960 176.600 -0.105 0.000 0.969 62 E CA 0.247 56.643 56.400 -0.006 0.000 0.815 62 E CB -0.280 29.427 29.700 0.013 0.000 0.776 62 E HN 0.424 nan 8.360 nan 0.000 0.457 63 I N 0.078 120.494 120.570 -0.256 0.000 2.546 63 I HA -0.133 4.037 4.170 0.000 0.000 0.255 63 I C 2.182 178.230 176.117 -0.114 0.000 1.163 63 I CA 0.754 61.758 61.300 -0.493 0.000 1.457 63 I CB -1.091 36.674 38.000 -0.392 0.000 1.092 63 I HN -0.077 nan 8.210 nan 0.000 0.434 64 V N -1.169 118.724 119.914 -0.034 0.000 3.305 64 V HA -0.013 4.107 4.120 0.000 0.000 0.269 64 V C 2.145 178.209 176.094 -0.050 0.000 1.157 64 V CA 1.161 63.430 62.300 -0.051 0.000 1.157 64 V CB -1.569 30.240 31.823 -0.024 0.000 0.772 64 V HN 0.432 nan 8.190 nan 0.000 0.498 65 K N 0.674 121.075 120.400 0.002 0.000 2.362 65 K HA -0.008 4.312 4.320 0.000 0.000 0.200 65 K C 0.472 177.088 176.600 0.026 0.000 1.046 65 K CA 1.177 57.476 56.287 0.019 0.000 0.952 65 K CB 0.053 32.588 32.500 0.058 0.000 0.753 65 K HN 0.559 nan 8.250 nan 0.000 0.466 66 D N -0.351 120.091 120.400 0.070 0.000 2.492 66 D HA -0.047 4.593 4.640 0.000 0.000 0.229 66 D C 0.524 176.889 176.300 0.109 0.000 1.345 66 D CA -0.105 53.923 54.000 0.047 0.000 0.912 66 D CB 0.656 41.481 40.800 0.043 0.000 1.526 66 D HN -0.105 nan 8.370 nan 0.000 0.505 67 V N 1.368 121.284 119.914 0.004 0.000 3.026 67 V HA -0.037 4.083 4.120 0.000 0.000 0.265 67 V C 1.537 177.696 176.094 0.109 0.000 1.121 67 V CA 1.159 63.506 62.300 0.078 0.000 1.142 67 V CB -0.477 31.329 31.823 -0.029 0.000 0.730 67 V HN 0.266 nan 8.190 nan 0.000 0.503 68 K N -0.420 119.970 120.400 -0.017 0.000 2.404 68 K HA 0.175 4.495 4.320 0.000 0.000 0.194 68 K C 0.873 177.428 176.600 -0.075 0.000 1.023 68 K CA -0.151 56.082 56.287 -0.090 0.000 1.094 68 K CB 0.123 32.489 32.500 -0.222 0.000 0.841 68 K HN 0.481 nan 8.250 nan 0.000 0.523 69 Q N 0.466 120.238 119.800 -0.047 0.000 2.317 69 Q HA 0.145 4.485 4.340 0.000 0.000 0.229 69 Q C -0.356 175.514 176.000 -0.216 0.000 0.984 69 Q CA 0.416 56.084 55.803 -0.225 0.000 0.911 69 Q CB 1.542 29.974 28.738 -0.511 0.000 1.217 69 Q HN -0.096 nan 8.270 nan 0.000 0.501 70 T N 2.653 117.019 114.554 -0.314 0.000 2.874 70 T HA 0.387 4.737 4.350 0.000 0.000 0.321 70 T C -0.828 173.741 174.700 -0.218 0.000 1.075 70 T CA -0.323 61.672 62.100 -0.174 0.000 0.966 70 T CB -0.255 68.544 68.868 -0.115 0.000 1.001 70 T HN 0.186 nan 8.240 nan 0.000 0.476 71 Y N 2.341 122.612 120.300 -0.048 0.000 2.299 71 Y HA 0.609 5.159 4.550 0.001 0.000 0.326 71 Y C 0.127 176.107 175.900 0.133 0.000 1.164 71 Y CA -1.451 56.667 58.100 0.031 0.000 1.234 71 Y CB 0.648 39.165 38.460 0.094 0.000 1.219 71 Y HN 0.397 nan 8.280 nan 0.000 0.497 72 L N 2.333 123.739 121.223 0.305 0.000 2.333 72 L HA 0.945 5.285 4.340 0.000 0.000 0.269 72 L C -0.838 176.345 176.870 0.522 0.000 1.010 72 L CA -0.893 54.188 54.840 0.402 0.000 0.818 72 L CB 1.569 43.812 42.059 0.308 0.000 1.306 72 L HN 0.706 nan 8.230 nan 0.000 0.430 73 A N 4.102 127.257 122.820 0.559 0.000 2.498 73 A HA 0.951 5.271 4.320 0.000 0.000 0.298 73 A C -1.363 176.390 177.584 0.282 0.000 1.075 73 A CA -0.758 51.534 52.037 0.426 0.000 0.714 73 A CB 1.550 20.705 19.000 0.258 0.000 1.299 73 A HN 0.795 nan 8.150 nan 0.000 0.407 74 R N 0.450 121.071 120.500 0.201 0.000 2.604 74 R HA 0.704 5.044 4.340 0.000 0.000 0.281 74 R C -2.011 174.308 176.300 0.032 0.000 1.020 74 R CA -0.704 55.466 56.100 0.116 0.000 0.899 74 R CB 1.653 32.035 30.300 0.137 0.000 1.205 74 R HN 0.310 nan 8.270 nan 0.000 0.450 75 V N 3.752 123.593 119.914 -0.122 0.000 2.347 75 V HA 0.351 4.471 4.120 0.000 0.000 0.280 75 V C -0.631 175.445 176.094 -0.029 0.000 1.021 75 V CA -0.558 61.560 62.300 -0.304 0.000 0.847 75 V CB 0.645 31.863 31.823 -1.008 0.000 0.990 75 V HN 0.532 nan 8.190 nan 0.000 0.444 76 F N 2.633 122.443 119.950 -0.233 0.000 2.427 76 F HA 0.411 4.938 4.527 0.000 0.000 0.352 76 F C 1.002 176.576 175.800 -0.376 0.000 1.100 76 F CA -0.046 57.785 58.000 -0.282 0.000 1.191 76 F CB 1.250 40.071 39.000 -0.298 0.000 1.128 76 F HN 0.373 nan 8.300 nan 0.000 0.533 77 S N 3.756 119.250 115.700 -0.343 0.000 2.454 77 S HA 0.674 5.145 4.470 0.000 0.000 0.306 77 S C -1.289 172.998 174.600 -0.523 0.000 1.100 77 S CA -0.539 57.468 58.200 -0.322 0.000 1.087 77 S CB 0.700 63.839 63.200 -0.101 0.000 1.019 77 S HN 0.371 nan 8.310 nan 0.000 0.480 78 Y N 2.063 122.366 120.300 0.004 0.000 2.570 78 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 78 Y C -2.286 173.593 175.900 -0.035 0.000 1.014 78 Y CA -2.485 55.631 58.100 0.027 0.000 1.063 78 Y CB 0.986 39.507 38.460 0.102 0.000 1.272 78 Y HN 0.394 nan 8.280 nan 0.000 0.477 92 P HA 0.317 nan 4.420 nan 0.000 0.276 92 P C -0.518 176.692 177.300 -0.149 0.000 1.261 92 P CA -0.534 62.531 63.100 -0.058 0.000 0.800 92 P CB 0.785 32.466 31.700 -0.032 0.000 1.066 93 L N 1.396 122.522 121.223 -0.162 0.000 2.380 93 L HA 0.242 4.583 4.340 0.000 0.000 0.273 93 L C 0.214 176.951 176.870 -0.221 0.000 1.138 93 L CA -0.360 54.374 54.840 -0.177 0.000 0.832 93 L CB -0.296 41.680 42.059 -0.139 0.000 1.124 93 L HN 0.525 nan 8.230 nan 0.000 0.454 94 Y N 0.821 120.884 120.300 -0.395 0.000 2.689 94 Y HA 0.791 5.341 4.550 0.000 0.000 0.333 94 Y C -1.066 174.680 175.900 -0.256 0.000 1.190 94 Y CA -1.571 56.276 58.100 -0.422 0.000 1.063 94 Y CB 1.580 39.597 38.460 -0.738 0.000 1.294 94 Y HN 0.461 nan 8.280 nan 0.000 0.466 95 E N 1.072 121.195 120.200 -0.129 0.000 2.304 95 E HA 0.400 4.750 4.350 0.000 0.000 0.277 95 E C -1.859 174.747 176.600 0.011 0.000 0.898 95 E CA -0.633 55.681 56.400 -0.143 0.000 0.764 95 E CB 1.184 30.814 29.700 -0.117 0.000 1.216 95 E HN 0.664 nan 8.360 nan 0.000 0.419 96 N N 1.452 120.189 118.700 0.062 0.000 2.513 96 N HA 0.272 5.012 4.740 0.000 0.000 0.274 96 N C -0.420 175.155 175.510 0.107 0.000 1.189 96 N CA -0.174 52.963 53.050 0.145 0.000 0.975 96 N CB 1.407 40.013 38.487 0.198 0.000 1.157 96 N HN 0.598 nan 8.380 nan 0.000 0.465 97 S N 0.357 116.150 115.700 0.155 0.000 2.730 97 S HA 0.637 5.107 4.470 0.000 0.000 0.284 97 S C -2.631 172.169 174.600 0.334 0.000 1.153 97 S CA -1.170 57.124 58.200 0.158 0.000 0.995 97 S CB 1.250 64.476 63.200 0.044 0.000 1.058 97 S HN 0.215 nan 8.310 nan 0.000 0.552 98 P HA 0.274 nan 4.420 nan 0.000 0.274 98 P C -0.640 176.978 177.300 0.531 0.000 1.237 98 P CA -0.464 62.895 63.100 0.433 0.000 0.793 98 P CB 0.248 32.204 31.700 0.426 0.000 0.977 99 E N 0.550 120.929 120.200 0.299 0.000 2.398 99 E HA 0.197 4.547 4.350 0.000 0.000 0.263 99 E C -0.877 175.768 176.600 0.076 0.000 1.046 99 E CA 0.286 56.809 56.400 0.205 0.000 0.908 99 E CB 0.228 29.999 29.700 0.117 0.000 0.963 99 E HN 0.298 nan 8.360 nan 0.000 0.431 100 F N 1.504 121.276 119.950 -0.297 0.000 2.539 100 F HA 0.222 4.749 4.527 0.000 0.000 0.328 100 F C -0.853 174.809 175.800 -0.229 0.000 1.148 100 F CA -0.628 57.018 58.000 -0.591 0.000 0.940 100 F CB 1.636 39.635 39.000 -1.669 0.000 1.194 100 F HN 0.135 nan 8.300 nan 0.000 0.438 101 T N 8.737 122.900 114.554 -0.652 0.000 2.929 101 T HA 0.226 4.576 4.350 0.000 0.000 0.331 101 T C -1.943 172.325 174.700 -0.720 0.000 1.120 101 T CA -1.214 60.621 62.100 -0.443 0.000 0.973 101 T CB 1.183 69.934 68.868 -0.195 0.000 1.036 101 T HN 0.327 nan 8.240 nan 0.000 0.502 102 P HA -0.247 nan 4.420 nan 0.000 0.214 102 P C 1.160 178.437 177.300 -0.037 0.000 1.164 102 P CA 1.191 64.014 63.100 -0.461 0.000 0.942 102 P CB -0.009 31.755 31.700 0.106 0.000 0.791 103 Y N -0.169 120.198 120.300 0.112 0.000 2.139 103 Y HA -0.219 4.331 4.550 0.001 0.000 0.282 103 Y C 2.029 178.053 175.900 0.206 0.000 1.179 103 Y CA 1.660 59.914 58.100 0.257 0.000 1.161 103 Y CB -0.900 37.650 38.460 0.150 0.000 0.970 103 Y HN -0.145 nan 8.280 nan 0.000 0.511 104 L N -0.848 120.465 121.223 0.151 0.000 2.509 104 L HA 0.008 4.348 4.340 0.000 0.000 0.222 104 L C 1.307 178.137 176.870 -0.067 0.000 1.123 104 L CA 0.842 55.704 54.840 0.037 0.000 0.856 104 L CB -0.137 41.944 42.059 0.036 0.000 0.985 104 L HN 0.244 nan 8.230 nan 0.000 0.456 105 E N -1.727 118.388 120.200 -0.142 0.000 2.536 105 E HA 0.051 4.401 4.350 0.000 0.000 0.220 105 E C 0.596 177.191 176.600 -0.008 0.000 0.876 105 E CA -0.099 56.252 56.400 -0.082 0.000 1.190 105 E CB 0.729 30.386 29.700 -0.071 0.000 1.191 105 E HN 0.032 nan 8.360 nan 0.000 0.557 106 T N 2.034 116.532 114.554 -0.094 0.000 2.902 106 T HA 0.030 4.380 4.350 0.000 0.000 0.301 106 T C 0.148 174.772 174.700 -0.127 0.000 1.012 106 T CA -0.218 61.827 62.100 -0.092 0.000 1.151 106 T CB 0.111 68.698 68.868 -0.469 0.000 0.946 106 T HN -0.004 nan 8.240 nan 0.000 0.542 107 N N 4.766 123.431 118.700 -0.057 0.000 2.513 107 N HA 0.125 4.866 4.740 0.000 0.000 0.268 107 N C -0.238 175.223 175.510 -0.081 0.000 1.180 107 N CA -0.077 52.938 53.050 -0.059 0.000 0.948 107 N CB 0.692 39.170 38.487 -0.015 0.000 1.083 107 N HN 0.574 nan 8.380 nan 0.000 0.455 108 L N 1.688 122.862 121.223 -0.082 0.000 2.313 108 L HA 0.255 4.595 4.340 0.000 0.000 0.282 108 L C 1.657 178.526 176.870 -0.002 0.000 1.092 108 L CA -0.565 54.245 54.840 -0.050 0.000 0.831 108 L CB 0.468 42.475 42.059 -0.087 0.000 1.159 108 L HN 0.506 nan 8.230 nan 0.000 0.442 109 G N 2.310 111.125 108.800 0.025 0.000 2.744 109 G HA2 -0.049 3.911 3.960 0.000 0.000 0.257 109 G HA3 -0.049 3.911 3.960 0.000 0.000 0.257 109 G C -0.210 174.718 174.900 0.047 0.000 1.244 109 G CA -0.376 44.743 45.100 0.033 0.000 0.916 109 G HN 0.701 nan 8.290 nan 0.000 0.564 110 Q N 0.295 120.119 119.800 0.040 0.000 2.293 110 Q HA 0.233 4.573 4.340 0.000 0.000 0.263 110 Q C -2.062 173.972 176.000 0.057 0.000 1.002 110 Q CA -1.324 54.507 55.803 0.047 0.000 0.910 110 Q CB 0.661 29.420 28.738 0.035 0.000 1.185 110 Q HN 0.188 nan 8.270 nan 0.000 0.401 111 P HA 0.084 nan 4.420 nan 0.000 0.271 111 P C -1.206 176.109 177.300 0.024 0.000 1.244 111 P CA -0.136 63.001 63.100 0.063 0.000 0.793 111 P CB 0.747 32.504 31.700 0.096 0.000 0.984 112 T N 0.881 115.425 114.554 -0.017 0.000 3.143 112 T HA 0.392 4.742 4.350 0.000 0.000 0.312 112 T C -0.051 174.609 174.700 -0.066 0.000 0.986 112 T CA -0.422 61.662 62.100 -0.027 0.000 1.024 112 T CB 0.238 69.088 68.868 -0.030 0.000 1.030 112 T HN 0.175 nan 8.240 nan 0.000 0.448 113 I N 3.257 123.793 120.570 -0.056 0.000 2.587 113 I HA 0.064 4.234 4.170 0.000 0.000 0.284 113 I C 1.883 177.901 176.117 -0.166 0.000 1.134 113 I CA 0.047 61.289 61.300 -0.097 0.000 1.410 113 I CB 1.029 38.992 38.000 -0.063 0.000 1.392 113 I HN 0.756 nan 8.210 nan 0.000 0.545 114 Q N 4.814 124.507 119.800 -0.178 0.000 2.172 114 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 114 Q C 0.337 176.175 176.000 -0.271 0.000 0.964 114 Q CA 1.148 56.841 55.803 -0.183 0.000 0.855 114 Q CB 0.407 29.058 28.738 -0.145 0.000 0.918 114 Q HN 0.928 nan 8.270 nan 0.000 0.444 115 S N -2.008 113.463 115.700 -0.380 0.000 2.615 115 S HA 0.411 4.882 4.470 0.000 0.000 0.272 115 S C -1.782 172.469 174.600 -0.583 0.000 1.112 115 S CA -0.648 57.183 58.200 -0.615 0.000 0.985 115 S CB 0.208 63.204 63.200 -0.340 0.000 1.205 115 S HN 0.367 nan 8.310 nan 0.000 0.469 116 F N -0.420 119.448 119.950 -0.137 0.000 2.683 116 F HA 0.723 5.250 4.527 0.000 0.000 0.333 116 F C -1.026 174.692 175.800 -0.136 0.000 1.160 116 F CA -0.857 57.027 58.000 -0.193 0.000 1.099 116 F CB 0.516 39.306 39.000 -0.350 0.000 1.344 116 F HN 0.974 nan 8.300 nan 0.000 0.534 117 E N 2.664 122.926 120.200 0.104 0.000 2.195 117 E HA 0.508 4.858 4.350 0.000 0.000 0.271 117 E C -1.391 175.213 176.600 0.007 0.000 0.923 117 E CA -0.862 55.573 56.400 0.059 0.000 0.790 117 E CB 2.681 32.390 29.700 0.015 0.000 1.155 117 E HN 0.806 nan 8.360 nan 0.000 0.402 118 Q N 2.227 122.029 119.800 0.003 0.000 2.235 118 Q HA 0.406 4.746 4.340 0.000 0.000 0.250 118 Q C -1.236 174.753 176.000 -0.019 0.000 0.909 118 Q CA -0.784 55.003 55.803 -0.027 0.000 0.910 118 Q CB 1.583 30.307 28.738 -0.023 0.000 1.223 118 Q HN 0.531 nan 8.270 nan 0.000 0.432 119 V N 4.362 124.260 119.914 -0.028 0.000 2.554 119 V HA 0.442 4.562 4.120 0.000 0.000 0.258 119 V C 0.525 176.608 176.094 -0.019 0.000 0.919 119 V CA 0.185 62.473 62.300 -0.019 0.000 0.910 119 V CB 0.005 31.816 31.823 -0.021 0.000 1.100 119 V HN 1.120 nan 8.190 nan 0.000 0.491 120 G N 3.027 111.819 108.800 -0.013 0.000 2.866 120 G HA2 -0.306 3.654 3.960 0.000 0.000 0.274 120 G HA3 -0.306 3.654 3.960 0.000 0.000 0.274 120 G C 0.837 175.730 174.900 -0.012 0.000 1.413 120 G CA 0.708 45.803 45.100 -0.009 0.000 0.997 120 G HN 0.840 nan 8.290 nan 0.000 0.559 121 T N 2.018 116.562 114.554 -0.016 0.000 3.176 121 T HA 0.502 4.852 4.350 0.000 0.000 0.263 121 T C 0.309 174.983 174.700 -0.043 0.000 1.021 121 T CA 1.071 63.160 62.100 -0.019 0.000 0.905 121 T CB -0.464 68.402 68.868 -0.004 0.000 1.057 121 T HN 0.551 nan 8.240 nan 0.000 0.558 122 K N 0.400 120.766 120.400 -0.056 0.000 2.482 122 K HA 0.714 5.034 4.320 0.000 0.000 0.257 122 K C -1.503 175.033 176.600 -0.107 0.000 0.969 122 K CA -0.961 55.278 56.287 -0.080 0.000 0.842 122 K CB 2.836 35.303 32.500 -0.054 0.000 1.359 122 K HN -0.103 nan 8.250 nan 0.000 0.441 123 V N 1.389 121.212 119.914 -0.152 0.000 2.680 123 V HA 0.263 4.383 4.120 0.000 0.000 0.309 123 V C -0.865 175.131 176.094 -0.163 0.000 1.052 123 V CA -0.936 61.253 62.300 -0.185 0.000 0.908 123 V CB 1.804 33.441 31.823 -0.310 0.000 1.001 123 V HN 0.767 nan 8.190 nan 0.000 0.431 124 N N 3.230 121.861 118.700 -0.116 0.000 2.609 124 N HA 0.368 5.108 4.740 0.000 0.000 0.234 124 N C -1.001 174.469 175.510 -0.067 0.000 1.001 124 N CA -0.239 52.765 53.050 -0.077 0.000 0.926 124 N CB 1.205 39.662 38.487 -0.049 0.000 1.130 124 N HN 0.401 nan 8.380 nan 0.000 0.510 125 V N 2.827 122.689 119.914 -0.088 0.000 2.432 125 V HA 0.319 4.439 4.120 0.000 0.000 0.271 125 V C 0.424 176.536 176.094 0.029 0.000 1.046 125 V CA -0.304 61.963 62.300 -0.055 0.000 0.945 125 V CB 0.920 32.634 31.823 -0.181 0.000 0.992 125 V HN 0.577 nan 8.190 nan 0.000 0.471 126 T N 4.899 119.425 114.554 -0.046 0.000 2.771 126 T HA 0.491 4.841 4.350 0.000 0.000 0.281 126 T C -0.161 174.468 174.700 -0.119 0.000 0.982 126 T CA -0.330 61.715 62.100 -0.092 0.000 0.978 126 T CB 1.552 70.353 68.868 -0.113 0.000 0.930 126 T HN 0.360 nan 8.240 nan 0.000 0.447 127 V N 3.501 123.309 119.914 -0.176 0.000 2.465 127 V HA 0.284 4.404 4.120 0.000 0.000 0.279 127 V C 0.633 176.571 176.094 -0.261 0.000 1.045 127 V CA -0.816 61.316 62.300 -0.279 0.000 0.938 127 V CB 1.304 32.757 31.823 -0.616 0.000 0.986 127 V HN 0.849 nan 8.190 nan 0.000 0.467 128 E N 3.043 123.122 120.200 -0.201 0.000 2.257 128 E HA 0.038 4.388 4.350 0.000 0.000 0.278 128 E C -0.612 175.923 176.600 -0.108 0.000 1.049 128 E CA -0.500 55.824 56.400 -0.127 0.000 0.876 128 E CB 0.585 30.232 29.700 -0.088 0.000 1.035 128 E HN 0.713 nan 8.360 nan 0.000 0.419 129 D N 5.000 125.370 120.400 -0.050 0.000 2.508 129 D HA -0.001 4.640 4.640 0.000 0.000 0.224 129 D C -0.130 176.207 176.300 0.062 0.000 1.171 129 D CA 0.030 54.054 54.000 0.040 0.000 1.006 129 D CB 0.020 40.862 40.800 0.071 0.000 1.073 129 D HN 0.428 nan 8.370 nan 0.000 0.513 130 E N 1.827 122.068 120.200 0.068 0.000 2.458 130 E HA -0.053 4.297 4.350 0.000 0.000 0.264 130 E C 0.413 177.065 176.600 0.088 0.000 1.097 130 E CA -0.010 56.428 56.400 0.062 0.000 0.973 130 E CB 0.661 30.401 29.700 0.066 0.000 0.963 130 E HN 0.489 nan 8.360 nan 0.000 0.451 131 R N 0.282 120.817 120.500 0.059 0.000 2.573 131 R HA 0.426 4.766 4.340 0.000 0.000 0.272 131 R C -0.015 176.336 176.300 0.085 0.000 1.009 131 R CA -0.740 55.407 56.100 0.078 0.000 1.059 131 R CB 1.059 31.388 30.300 0.048 0.000 1.112 131 R HN 0.493 nan 8.270 nan 0.000 0.517 132 T N -1.593 113.051 114.554 0.151 0.000 2.919 132 T HA 0.269 4.619 4.350 0.000 0.000 0.282 132 T C 0.878 175.704 174.700 0.211 0.000 1.020 132 T CA -1.119 61.113 62.100 0.220 0.000 0.994 132 T CB 0.866 69.953 68.868 0.365 0.000 1.180 132 T HN 0.345 nan 8.240 nan 0.000 0.566 133 L N 0.648 122.032 121.223 0.269 0.000 2.558 133 L HA 0.237 4.577 4.340 0.000 0.000 0.225 133 L C 0.581 177.642 176.870 0.317 0.000 1.128 133 L CA 0.456 55.481 54.840 0.307 0.000 0.868 133 L CB -0.515 41.691 42.059 0.244 0.000 1.006 133 L HN 0.533 nan 8.230 nan 0.000 0.454 134 V N 1.880 121.881 119.914 0.146 0.000 2.425 134 V HA 0.010 4.130 4.120 0.000 0.000 0.276 134 V C 0.995 177.092 176.094 0.005 0.000 1.017 134 V CA -0.073 62.199 62.300 -0.047 0.000 1.062 134 V CB -0.033 31.608 31.823 -0.303 0.000 0.997 134 V HN 0.278 nan 8.190 nan 0.000 0.476 135 R N 4.672 125.136 120.500 -0.059 0.000 2.357 135 R HA 0.584 4.924 4.340 0.000 0.000 0.296 135 R C 0.123 176.341 176.300 -0.137 0.000 1.052 135 R CA -0.573 55.422 56.100 -0.174 0.000 0.988 135 R CB 1.084 31.251 30.300 -0.222 0.000 1.025 135 R HN 0.588 nan 8.270 nan 0.000 0.469 136 R N 3.049 123.464 120.500 -0.142 0.000 2.605 136 R HA 0.069 4.409 4.340 0.000 0.000 0.291 136 R C -1.202 175.040 176.300 -0.097 0.000 1.226 136 R CA -0.485 55.553 56.100 -0.103 0.000 0.981 136 R CB 0.460 30.710 30.300 -0.083 0.000 1.215 136 R HN 0.801 nan 8.270 nan 0.000 0.428 137 N N 2.854 121.501 118.700 -0.090 0.000 2.756 137 N HA -0.241 4.499 4.740 0.000 0.000 0.248 137 N C -0.195 175.261 175.510 -0.090 0.000 1.062 137 N CA 1.399 54.403 53.050 -0.076 0.000 0.696 137 N CB -1.505 36.948 38.487 -0.057 0.000 0.946 137 N HN 1.044 nan 8.380 nan 0.000 0.548 138 N N -2.542 116.085 118.700 -0.122 0.000 2.850 138 N HA -0.259 4.481 4.740 0.000 0.000 0.249 138 N C -0.995 174.407 175.510 -0.180 0.000 1.060 138 N CA 1.224 54.191 53.050 -0.139 0.000 0.825 138 N CB -0.797 37.639 38.487 -0.085 0.000 1.132 138 N HN 0.734 nan 8.380 nan 0.000 0.564 139 T N -2.913 111.510 114.554 -0.217 0.000 2.868 139 T HA 0.588 4.938 4.350 0.000 0.000 0.306 139 T C -0.632 173.911 174.700 -0.261 0.000 1.224 139 T CA -0.753 61.224 62.100 -0.205 0.000 1.012 139 T CB 1.050 69.882 68.868 -0.059 0.000 1.221 139 T HN 0.090 nan 8.240 nan 0.000 0.499 140 F N 1.384 121.333 119.950 -0.002 0.000 2.420 140 F HA 0.502 5.029 4.527 0.000 0.000 0.352 140 F C 0.584 176.383 175.800 -0.001 0.000 1.108 140 F CA -1.100 56.900 58.000 0.000 0.000 1.162 140 F CB 0.700 39.711 39.000 0.018 0.000 1.118 140 F HN 0.371 nan 8.300 nan 0.000 0.510 141 L N 3.146 124.456 121.223 0.145 0.000 2.417 141 L HA 0.275 4.615 4.340 0.000 0.000 0.268 141 L C 0.741 177.679 176.870 0.112 0.000 1.158 141 L CA -0.481 54.405 54.840 0.076 0.000 0.819 141 L CB 0.835 42.890 42.059 -0.006 0.000 1.112 141 L HN 0.729 nan 8.230 nan 0.000 0.458 142 S N 1.615 117.374 115.700 0.097 0.000 2.655 142 S HA 0.161 4.631 4.470 0.000 0.000 0.265 142 S C 0.749 175.438 174.600 0.148 0.000 1.240 142 S CA -0.695 57.578 58.200 0.122 0.000 0.986 142 S CB 1.005 64.269 63.200 0.107 0.000 0.985 142 S HN 0.545 nan 8.310 nan 0.000 0.562 143 L N 0.248 121.594 121.223 0.205 0.000 2.191 143 L HA 0.092 4.432 4.340 0.000 0.000 0.212 143 L C 2.603 179.640 176.870 0.278 0.000 1.103 143 L CA 1.685 56.703 54.840 0.296 0.000 0.769 143 L CB -0.792 41.459 42.059 0.321 0.000 0.908 143 L HN 0.849 nan 8.230 nan 0.000 0.438 144 R N -0.368 120.253 120.500 0.203 0.000 2.093 144 R HA -0.083 4.257 4.340 0.000 0.000 0.224 144 R C 1.871 178.240 176.300 0.114 0.000 1.101 144 R CA 1.384 57.582 56.100 0.163 0.000 0.979 144 R CB -0.569 29.815 30.300 0.140 0.000 0.877 144 R HN 0.355 nan 8.270 nan 0.000 0.441 145 D N -0.394 120.056 120.400 0.082 0.000 2.149 145 D HA -0.133 4.507 4.640 0.000 0.000 0.198 145 D C 1.687 177.990 176.300 0.005 0.000 0.990 145 D CA 1.595 55.617 54.000 0.037 0.000 0.839 145 D CB 0.141 40.954 40.800 0.022 0.000 0.948 145 D HN 0.141 nan 8.370 nan 0.000 0.460 146 V N 0.156 120.055 119.914 -0.025 0.000 2.300 146 V HA -0.131 3.990 4.120 0.000 0.000 0.241 146 V C 1.958 178.014 176.094 -0.063 0.000 1.034 146 V CA 1.087 63.301 62.300 -0.144 0.000 1.021 146 V CB -0.552 31.050 31.823 -0.369 0.000 0.662 146 V HN 0.015 nan 8.190 nan 0.000 0.458 147 F N 0.964 121.010 119.950 0.160 0.000 2.710 147 F HA 0.380 4.907 4.527 0.000 0.000 0.298 147 F C 1.963 177.828 175.800 0.108 0.000 1.137 147 F CA 0.456 58.526 58.000 0.117 0.000 1.444 147 F CB -1.105 37.854 39.000 -0.069 0.000 1.111 147 F HN 0.276 nan 8.300 nan 0.000 0.580 148 G N 1.095 110.024 108.800 0.215 0.000 2.699 148 G HA2 -0.452 3.508 3.960 0.000 0.000 0.347 148 G HA3 -0.452 3.508 3.960 0.000 0.000 0.347 148 G C 1.496 176.465 174.900 0.115 0.000 1.225 148 G CA 1.026 46.208 45.100 0.136 0.000 0.973 148 G HN 0.346 nan 8.290 nan 0.000 0.551 149 K N 0.844 121.304 120.400 0.099 0.000 2.366 149 K HA 0.039 4.359 4.320 0.000 0.000 0.198 149 K C 1.713 178.346 176.600 0.054 0.000 1.044 149 K CA 0.768 57.092 56.287 0.062 0.000 0.973 149 K CB -0.015 32.516 32.500 0.051 0.000 0.767 149 K HN 0.397 nan 8.250 nan 0.000 0.475 150 D N 0.935 121.398 120.400 0.106 0.000 2.348 150 D HA -0.069 4.571 4.640 0.000 0.000 0.216 150 D C 0.177 176.426 176.300 -0.085 0.000 0.970 150 D CA 0.554 54.587 54.000 0.055 0.000 0.889 150 D CB 0.144 41.045 40.800 0.169 0.000 0.912 150 D HN 0.051 nan 8.370 nan 0.000 0.524 151 L N 1.233 122.412 121.223 -0.073 0.000 2.307 151 L HA 0.420 4.760 4.340 0.000 0.000 0.284 151 L C -0.524 176.199 176.870 -0.245 0.000 1.023 151 L CA -0.670 54.035 54.840 -0.225 0.000 0.810 151 L CB 1.208 43.160 42.059 -0.179 0.000 1.231 151 L HN -0.079 nan 8.230 nan 0.000 0.423 152 I N 1.112 121.484 120.570 -0.329 0.000 2.969 152 I HA 0.574 4.744 4.170 0.000 0.000 0.307 152 I C -1.786 174.132 176.117 -0.331 0.000 1.149 152 I CA -0.779 60.376 61.300 -0.241 0.000 1.008 152 I CB 2.315 40.269 38.000 -0.076 0.000 1.232 152 I HN 0.531 nan 8.210 nan 0.000 0.435 153 Y N 1.614 121.957 120.300 0.073 0.000 2.393 153 Y HA 0.642 5.193 4.550 0.000 0.000 0.341 153 Y C 0.284 176.443 175.900 0.430 0.000 0.988 153 Y CA -0.635 57.586 58.100 0.203 0.000 1.078 153 Y CB 2.347 40.922 38.460 0.191 0.000 1.203 153 Y HN 0.687 nan 8.280 nan 0.000 0.453 154 T N 1.161 116.012 114.554 0.494 0.000 2.855 154 T HA 0.650 5.000 4.350 0.000 0.000 0.281 154 T C -1.214 173.580 174.700 0.157 0.000 1.007 154 T CA -0.798 61.512 62.100 0.350 0.000 1.009 154 T CB 1.556 70.546 68.868 0.204 0.000 0.983 154 T HN 0.425 nan 8.240 nan 0.000 0.455 155 L N 3.183 124.302 121.223 -0.173 0.000 2.307 155 L HA 0.617 4.957 4.340 0.000 0.000 0.284 155 L C -1.434 175.520 176.870 0.141 0.000 1.023 155 L CA -1.103 53.551 54.840 -0.309 0.000 0.810 155 L CB 1.238 42.669 42.059 -1.047 0.000 1.231 155 L HN 0.834 nan 8.230 nan 0.000 0.423 156 Y N 6.696 127.054 120.300 0.095 0.000 2.555 156 Y HA 0.535 5.086 4.550 0.000 0.000 0.326 156 Y C -1.386 174.608 175.900 0.157 0.000 0.984 156 Y CA -0.771 57.414 58.100 0.143 0.000 1.298 156 Y CB 0.320 38.855 38.460 0.124 0.000 1.094 156 Y HN 0.627 nan 8.280 nan 0.000 0.500 157 Y N 3.149 123.257 120.300 -0.320 0.000 2.686 157 Y HA 0.933 5.483 4.550 0.000 0.000 0.330 157 Y C -1.545 174.112 175.900 -0.406 0.000 1.082 157 Y CA -2.421 55.342 58.100 -0.562 0.000 1.158 157 Y CB 0.839 38.990 38.460 -0.515 0.000 1.333 157 Y HN 0.449 nan 8.280 nan 0.000 0.519 158 W N -0.940 120.108 121.300 -0.420 0.000 3.153 158 W HA 0.541 5.201 4.660 0.000 0.000 0.316 158 W C -1.957 174.335 176.519 -0.378 0.000 1.255 158 W CA -1.856 55.233 57.345 -0.426 0.000 1.192 158 W CB 1.232 30.436 29.460 -0.427 0.000 1.400 158 W HN 0.702 nan 8.180 nan 0.000 0.568 159 K N 2.883 123.183 120.400 -0.166 0.000 2.310 159 K HA 0.299 4.619 4.320 0.000 0.000 0.290 159 K C 0.762 177.237 176.600 -0.207 0.000 1.077 159 K CA -0.023 55.860 56.287 -0.673 0.000 0.922 159 K CB 0.914 33.117 32.500 -0.495 0.000 1.057 159 K HN 0.605 nan 8.250 nan 0.000 0.479 165 K N 1.574 121.891 120.400 -0.138 0.000 2.156 165 K HA 0.688 5.008 4.320 0.000 0.000 0.254 165 K C -0.474 175.973 176.600 -0.254 0.000 0.950 165 K CA -0.824 55.342 56.287 -0.201 0.000 0.849 165 K CB 2.632 35.108 32.500 -0.040 0.000 1.100 165 K HN 0.355 nan 8.250 nan 0.000 0.434 166 K N 1.271 121.391 120.400 -0.466 0.000 2.464 166 K HA 0.383 4.703 4.320 0.000 0.000 0.253 166 K C -0.873 175.510 176.600 -0.362 0.000 0.933 166 K CA -0.740 55.217 56.287 -0.550 0.000 0.801 166 K CB 2.384 34.187 32.500 -1.161 0.000 1.271 166 K HN 0.789 nan 8.250 nan 0.000 0.430 167 T N -1.692 112.847 114.554 -0.024 0.000 2.907 167 T HA 0.902 5.252 4.350 0.000 0.000 0.290 167 T C -0.937 173.923 174.700 0.267 0.000 1.066 167 T CA -1.076 61.132 62.100 0.180 0.000 1.012 167 T CB 2.094 71.060 68.868 0.163 0.000 1.184 167 T HN 0.660 nan 8.240 nan 0.000 0.522 168 A N 1.053 123.995 122.820 0.203 0.000 2.582 168 A HA 0.685 5.006 4.320 0.000 0.000 0.297 168 A C -1.444 176.297 177.584 0.261 0.000 1.059 168 A CA -1.105 51.047 52.037 0.193 0.000 0.705 168 A CB 1.248 20.321 19.000 0.123 0.000 1.279 168 A HN 0.796 nan 8.150 nan 0.000 0.404 169 K N 0.525 121.129 120.400 0.340 0.000 2.316 169 K HA 0.799 5.119 4.320 0.000 0.000 0.251 169 K C -0.848 175.957 176.600 0.341 0.000 0.934 169 K CA -0.613 55.910 56.287 0.394 0.000 0.802 169 K CB 2.455 35.081 32.500 0.210 0.000 1.171 169 K HN 0.653 nan 8.250 nan 0.000 0.426 170 T N 0.227 114.917 114.554 0.227 0.000 2.906 170 T HA 0.186 4.536 4.350 0.000 0.000 0.295 170 T C 0.037 174.715 174.700 -0.037 0.000 1.061 170 T CA -0.778 61.292 62.100 -0.049 0.000 1.000 170 T CB 0.808 69.370 68.868 -0.510 0.000 1.103 170 T HN 0.759 nan 8.240 nan 0.000 0.486 171 N N 1.914 120.590 118.700 -0.040 0.000 2.280 171 N HA 0.090 4.830 4.740 0.000 0.000 0.192 171 N C 0.647 176.143 175.510 -0.023 0.000 1.109 171 N CA 0.122 53.157 53.050 -0.025 0.000 0.855 171 N CB 0.112 38.593 38.487 -0.010 0.000 0.974 171 N HN 0.713 nan 8.380 nan 0.000 0.482 172 T N -2.005 112.521 114.554 -0.047 0.000 2.602 172 T HA 0.382 4.733 4.350 0.000 0.000 0.235 172 T C -0.048 174.658 174.700 0.009 0.000 0.882 172 T CA -0.533 61.553 62.100 -0.023 0.000 1.123 172 T CB 0.314 69.146 68.868 -0.060 0.000 1.662 172 T HN -0.120 nan 8.240 nan 0.000 0.536 173 N N 0.779 119.448 118.700 -0.052 0.000 2.328 173 N HA 0.383 5.123 4.740 0.000 0.000 0.247 173 N C -1.026 174.315 175.510 -0.280 0.000 1.165 173 N CA -0.304 52.673 53.050 -0.121 0.000 0.873 173 N CB 0.436 38.876 38.487 -0.078 0.000 1.125 173 N HN 0.541 nan 8.380 nan 0.000 0.513 174 E N -0.522 119.440 120.200 -0.397 0.000 2.413 174 E HA 0.412 4.762 4.350 0.000 0.000 0.277 174 E C -1.292 174.942 176.600 -0.611 0.000 0.958 174 E CA -0.696 55.471 56.400 -0.389 0.000 0.779 174 E CB 1.839 31.428 29.700 -0.185 0.000 1.278 174 E HN -0.082 nan 8.360 nan 0.000 0.456 175 F N 1.555 121.457 119.950 -0.080 0.000 2.539 175 F HA 0.331 4.858 4.527 0.000 0.000 0.318 175 F C -0.602 175.121 175.800 -0.128 0.000 1.135 175 F CA -0.864 57.080 58.000 -0.093 0.000 0.915 175 F CB 1.493 40.415 39.000 -0.130 0.000 1.176 175 F HN 0.146 nan 8.300 nan 0.000 0.440 176 L N 6.922 128.184 121.223 0.066 0.000 2.313 176 L HA 0.595 4.935 4.340 0.000 0.000 0.273 176 L C -0.765 176.094 176.870 -0.019 0.000 1.028 176 L CA -0.363 54.473 54.840 -0.007 0.000 0.871 176 L CB 0.366 42.417 42.059 -0.012 0.000 1.242 176 L HN 0.738 nan 8.230 nan 0.000 0.434 177 I N 0.619 121.136 120.570 -0.089 0.000 2.797 177 I HA 0.556 4.726 4.170 0.000 0.000 0.307 177 I C -0.611 175.438 176.117 -0.113 0.000 1.033 177 I CA -0.811 60.420 61.300 -0.114 0.000 1.071 177 I CB 2.302 40.140 38.000 -0.271 0.000 1.255 177 I HN 0.296 nan 8.210 nan 0.000 0.445 178 D N 4.269 124.636 120.400 -0.056 0.000 2.256 178 D HA 0.488 5.128 4.640 0.000 0.000 0.250 178 D C -0.388 175.866 176.300 -0.078 0.000 1.093 178 D CA 0.137 54.111 54.000 -0.043 0.000 0.882 178 D CB 2.251 43.058 40.800 0.010 0.000 1.185 178 D HN 0.564 nan 8.370 nan 0.000 0.437 179 V N -0.924 118.922 119.914 -0.113 0.000 2.971 179 V HA 0.408 4.528 4.120 0.000 0.000 0.309 179 V C -0.820 175.290 176.094 0.026 0.000 1.130 179 V CA -1.152 61.047 62.300 -0.167 0.000 0.964 179 V CB 2.358 33.823 31.823 -0.597 0.000 1.029 179 V HN 0.160 nan 8.190 nan 0.000 0.427 180 D N 3.191 123.707 120.400 0.193 0.000 2.371 180 D HA 0.189 4.829 4.640 0.000 0.000 0.256 180 D C 0.216 176.606 176.300 0.149 0.000 1.193 180 D CA 0.126 54.221 54.000 0.159 0.000 0.881 180 D CB 1.153 42.053 40.800 0.166 0.000 1.143 180 D HN 0.675 nan 8.370 nan 0.000 0.473 181 K N 1.490 121.940 120.400 0.083 0.000 2.485 181 K HA 0.141 4.461 4.320 0.000 0.000 0.277 181 K C 1.133 177.775 176.600 0.070 0.000 0.990 181 K CA 0.869 57.196 56.287 0.066 0.000 0.994 181 K CB 0.576 33.099 32.500 0.039 0.000 0.906 181 K HN 0.635 nan 8.250 nan 0.000 0.488 182 G N 3.650 112.490 108.800 0.066 0.000 3.079 182 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 182 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 182 G C -0.218 174.715 174.900 0.055 0.000 1.335 182 G CA -0.009 45.122 45.100 0.051 0.000 0.822 182 G HN 0.647 nan 8.290 nan 0.000 0.545 183 E N 1.913 122.154 120.200 0.070 0.000 2.404 183 E HA 0.398 4.748 4.350 0.000 0.000 0.261 183 E C 0.038 176.675 176.600 0.062 0.000 1.074 183 E CA 0.091 56.501 56.400 0.017 0.000 0.917 183 E CB 0.462 30.138 29.700 -0.041 0.000 0.965 183 E HN 0.496 nan 8.360 nan 0.000 0.433 184 N N 0.366 119.025 118.700 -0.069 0.000 2.404 184 N HA 0.387 5.127 4.740 0.000 0.000 0.297 184 N C -1.210 174.164 175.510 -0.227 0.000 1.163 184 N CA -0.400 52.651 53.050 0.001 0.000 0.864 184 N CB 0.784 39.268 38.487 -0.006 0.000 1.247 184 N HN 0.250 nan 8.380 nan 0.000 0.510 185 Y N -0.809 119.383 120.300 -0.179 0.000 2.536 185 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 185 Y C -0.352 175.134 175.900 -0.690 0.000 1.000 185 Y CA -0.939 56.888 58.100 -0.455 0.000 1.051 185 Y CB 1.346 39.480 38.460 -0.544 0.000 1.259 185 Y HN 0.357 nan 8.280 nan 0.000 0.468 186 C N 2.099 120.780 119.300 -1.032 0.000 2.493 186 C HA 0.780 5.240 4.460 0.000 0.000 0.326 186 C C -0.874 173.233 174.990 -1.471 0.000 1.200 186 C CA -1.054 57.356 59.018 -1.012 0.000 1.739 186 C CB 0.226 27.365 27.740 -1.002 0.000 2.300 186 C HN 0.627 nan 8.230 nan 0.000 0.500 187 F N 0.762 120.450 119.950 -0.437 0.000 2.603 187 F HA 0.701 5.228 4.527 0.000 0.000 0.317 187 F C 0.245 175.972 175.800 -0.121 0.000 1.066 187 F CA -0.447 57.395 58.000 -0.264 0.000 0.941 187 F CB 1.778 40.712 39.000 -0.111 0.000 1.291 187 F HN 0.487 nan 8.300 nan 0.000 0.472 188 S N 1.294 117.093 115.700 0.165 0.000 2.543 188 S HA 0.791 5.261 4.470 0.000 0.000 0.271 188 S C -1.540 173.168 174.600 0.180 0.000 1.148 188 S CA -0.599 57.712 58.200 0.185 0.000 0.914 188 S CB 1.232 64.586 63.200 0.257 0.000 1.096 188 S HN 0.868 nan 8.310 nan 0.000 0.471 189 V N 2.046 122.052 119.914 0.152 0.000 3.074 189 V HA 0.810 4.930 4.120 0.000 0.000 0.314 189 V C -1.178 175.027 176.094 0.185 0.000 1.117 189 V CA -0.662 61.739 62.300 0.167 0.000 1.014 189 V CB 1.802 33.739 31.823 0.190 0.000 1.057 189 V HN 0.883 nan 8.190 nan 0.000 0.438 190 Q N 0.791 120.739 119.800 0.247 0.000 2.379 190 Q HA 0.766 5.106 4.340 0.000 0.000 0.278 190 Q C -0.828 175.358 176.000 0.311 0.000 1.068 190 Q CA -0.678 55.255 55.803 0.217 0.000 0.816 190 Q CB 2.594 31.406 28.738 0.124 0.000 1.387 190 Q HN 1.267 nan 8.270 nan 0.000 0.413 191 A N 1.529 124.484 122.820 0.225 0.000 2.327 191 A HA 0.733 5.054 4.320 0.000 0.000 0.283 191 A C -0.691 176.831 177.584 -0.103 0.000 1.127 191 A CA -0.281 51.779 52.037 0.037 0.000 0.810 191 A CB 0.688 19.727 19.000 0.066 0.000 1.066 191 A HN 0.389 nan 8.150 nan 0.000 0.492 192 V N 3.394 123.167 119.914 -0.236 0.000 2.891 192 V HA 0.304 4.424 4.120 0.000 0.000 0.304 192 V C -0.959 174.967 176.094 -0.280 0.000 1.171 192 V CA -0.439 61.741 62.300 -0.199 0.000 0.943 192 V CB 1.971 33.736 31.823 -0.096 0.000 1.037 192 V HN 0.728 nan 8.190 nan 0.000 0.427 193 I N 5.338 125.728 120.570 -0.300 0.000 2.442 193 I HA 0.289 4.459 4.170 0.000 0.000 0.279 193 I C -1.651 174.351 176.117 -0.191 0.000 1.081 193 I CA -2.080 59.020 61.300 -0.334 0.000 1.197 193 I CB 1.121 38.808 38.000 -0.522 0.000 1.394 193 I HN 0.386 nan 8.210 nan 0.000 0.488 194 P HA -0.234 nan 4.420 nan 0.000 0.217 194 P C 1.887 179.154 177.300 -0.055 0.000 1.162 194 P CA 2.017 65.074 63.100 -0.071 0.000 0.901 194 P CB 0.220 31.893 31.700 -0.045 0.000 0.793 195 S N -0.825 114.848 115.700 -0.045 0.000 2.372 195 S HA -0.217 4.253 4.470 0.000 0.000 0.227 195 S C 1.191 175.774 174.600 -0.028 0.000 1.044 195 S CA 0.794 58.983 58.200 -0.018 0.000 1.050 195 S CB -1.300 61.908 63.200 0.013 0.000 0.901 195 S HN 0.045 nan 8.310 nan 0.000 0.447 196 R N 1.259 121.723 120.500 -0.060 0.000 2.715 196 R HA 0.002 4.342 4.340 0.000 0.000 0.266 196 R C 1.723 177.998 176.300 -0.042 0.000 0.981 196 R CA 1.150 57.212 56.100 -0.064 0.000 1.105 196 R CB 0.033 30.261 30.300 -0.120 0.000 0.953 196 R HN 0.746 nan 8.270 nan 0.000 0.432 197 T N -2.620 111.915 114.554 -0.030 0.000 3.019 197 T HA 0.113 4.463 4.350 0.000 0.000 0.247 197 T C 0.781 175.470 174.700 -0.018 0.000 0.992 197 T CA 0.152 62.242 62.100 -0.018 0.000 1.036 197 T CB 0.189 69.053 68.868 -0.005 0.000 1.063 197 T HN 0.394 nan 8.240 nan 0.000 0.476 198 V N 0.471 120.372 119.914 -0.023 0.000 2.732 198 V HA 0.535 4.655 4.120 0.000 0.000 0.310 198 V C -0.557 175.513 176.094 -0.040 0.000 1.053 198 V CA -1.260 61.030 62.300 -0.017 0.000 0.957 198 V CB 0.904 32.728 31.823 0.001 0.000 1.018 198 V HN 0.441 nan 8.190 nan 0.000 0.452 199 N N 2.362 121.043 118.700 -0.032 0.000 2.696 199 N HA -0.238 4.502 4.740 0.000 0.000 0.271 199 N C 1.232 176.685 175.510 -0.096 0.000 0.997 199 N CA 1.319 54.338 53.050 -0.052 0.000 0.801 199 N CB -0.746 37.712 38.487 -0.048 0.000 0.913 199 N HN 1.006 nan 8.380 nan 0.000 0.557 200 R N -0.574 119.874 120.500 -0.086 0.000 2.193 200 R HA 0.053 4.393 4.340 0.000 0.000 0.213 200 R C 0.156 176.382 176.300 -0.122 0.000 1.055 200 R CA 0.753 56.783 56.100 -0.115 0.000 0.995 200 R CB 0.248 30.499 30.300 -0.082 0.000 0.893 200 R HN 0.221 nan 8.270 nan 0.000 0.459 201 K N 1.107 121.456 120.400 -0.085 0.000 2.395 201 K HA 0.288 4.608 4.320 0.000 0.000 0.247 201 K C -0.748 175.824 176.600 -0.047 0.000 0.973 201 K CA -0.713 55.536 56.287 -0.064 0.000 0.828 201 K CB 2.245 34.725 32.500 -0.033 0.000 1.272 201 K HN 0.099 nan 8.250 nan 0.000 0.439 202 S N -0.630 115.056 115.700 -0.022 0.000 2.738 202 S HA 0.352 4.822 4.470 0.000 0.000 0.284 202 S C 0.322 174.931 174.600 0.015 0.000 1.146 202 S CA -0.693 57.506 58.200 -0.001 0.000 0.997 202 S CB 0.934 64.151 63.200 0.027 0.000 1.081 202 S HN 0.639 nan 8.310 nan 0.000 0.553 203 T N -0.719 113.847 114.554 0.020 0.000 2.828 203 T HA 0.269 4.619 4.350 0.000 0.000 0.290 203 T C -0.322 174.402 174.700 0.040 0.000 1.019 203 T CA -0.681 61.432 62.100 0.021 0.000 1.031 203 T CB -0.177 68.702 68.868 0.019 0.000 1.001 203 T HN 0.602 nan 8.240 nan 0.000 0.531 204 D N 1.878 122.301 120.400 0.038 0.000 2.414 204 D HA 0.167 4.808 4.640 0.000 0.000 0.242 204 D C 0.845 177.189 176.300 0.074 0.000 1.129 204 D CA 0.138 54.175 54.000 0.062 0.000 0.885 204 D CB 0.937 41.769 40.800 0.053 0.000 1.198 204 D HN 0.759 nan 8.370 nan 0.000 0.437 205 S N 2.044 117.798 115.700 0.090 0.000 2.608 205 S HA 0.327 4.797 4.470 0.000 0.000 0.261 205 S C -2.497 172.155 174.600 0.087 0.000 1.314 205 S CA -1.194 57.053 58.200 0.079 0.000 0.992 205 S CB 0.837 64.081 63.200 0.074 0.000 0.935 205 S HN 0.120 nan 8.310 nan 0.000 0.564 206 P HA 0.175 nan 4.420 nan 0.000 0.267 206 P C -0.851 176.511 177.300 0.104 0.000 1.200 206 P CA -0.386 62.763 63.100 0.081 0.000 0.772 206 P CB 0.305 32.041 31.700 0.059 0.000 0.855 207 V N 3.903 123.889 119.914 0.121 0.000 2.555 207 V HA 0.121 4.241 4.120 0.000 0.000 0.286 207 V C 0.573 176.744 176.094 0.128 0.000 1.044 207 V CA 0.485 62.858 62.300 0.123 0.000 1.026 207 V CB 0.202 32.123 31.823 0.163 0.000 0.981 207 V HN 0.488 nan 8.190 nan 0.000 0.480 208 E N 2.732 123.033 120.200 0.167 0.000 2.272 208 E HA 0.549 4.899 4.350 0.000 0.000 0.269 208 E C -1.328 175.450 176.600 0.296 0.000 0.877 208 E CA -0.378 56.191 56.400 0.283 0.000 0.755 208 E CB 2.074 32.012 29.700 0.397 0.000 1.192 208 E HN 0.723 nan 8.360 nan 0.000 0.422 209 C N 2.721 122.174 119.300 0.254 0.000 2.563 209 C HA 0.613 5.073 4.460 0.000 0.000 0.314 209 C C 0.756 175.812 174.990 0.111 0.000 1.199 209 C CA -1.055 58.016 59.018 0.087 0.000 1.564 209 C CB 0.338 28.096 27.740 0.029 0.000 2.173 209 C HN 0.822 nan 8.230 nan 0.000 0.485 210 M N 0.000 119.551 119.600 -0.081 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 210 M CB 0.000 32.487 32.600 -0.188 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411