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 2fvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXXXXXXXR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.380 32.600 -0.367 0.000 1.302 2 E N 0.296 120.484 120.200 -0.021 0.000 2.267 2 E HA -0.138 4.213 4.350 0.002 0.000 0.197 2 E C 0.474 177.026 176.600 -0.080 0.000 0.998 2 E CA 1.619 57.995 56.400 -0.040 0.000 0.830 2 E CB -0.510 29.166 29.700 -0.039 0.000 0.751 2 E HN 0.582 nan 8.360 nan 0.000 0.491 3 N N -0.376 118.239 118.700 -0.142 0.000 2.314 3 N HA 0.145 4.887 4.740 0.002 0.000 0.200 3 N C -1.012 174.153 175.510 -0.575 0.000 1.135 3 N CA 0.072 52.918 53.050 -0.339 0.000 0.835 3 N CB 0.055 38.282 38.487 -0.433 0.000 0.989 3 N HN 0.014 nan 8.380 nan 0.000 0.478 4 F N 0.572 120.461 119.950 -0.102 0.000 2.518 4 F HA 0.333 4.861 4.527 0.002 0.000 0.323 4 F C 0.055 175.796 175.800 -0.098 0.000 1.129 4 F CA -1.083 56.856 58.000 -0.101 0.000 0.920 4 F CB 1.690 40.611 39.000 -0.133 0.000 1.160 4 F HN -0.150 nan 8.300 nan 0.000 0.440 5 Q N 4.829 124.682 119.800 0.088 0.000 2.368 5 Q HA 0.277 4.619 4.340 0.002 0.000 0.256 5 Q C -0.754 175.265 176.000 0.031 0.000 0.980 5 Q CA -0.977 54.842 55.803 0.027 0.000 0.887 5 Q CB 0.866 29.602 28.738 -0.003 0.000 1.221 5 Q HN 0.362 nan 8.270 nan 0.000 0.458 6 K N 3.000 123.394 120.400 -0.010 0.000 2.401 6 K HA 0.055 4.376 4.320 0.002 0.000 0.278 6 K C 0.406 177.015 176.600 0.015 0.000 1.018 6 K CA 0.021 56.297 56.287 -0.020 0.000 0.981 6 K CB 1.332 33.758 32.500 -0.122 0.000 0.933 6 K HN 0.471 nan 8.250 nan 0.000 0.477 7 V N 1.346 121.283 119.914 0.039 0.000 2.627 7 V HA -0.043 4.078 4.120 0.002 0.000 0.239 7 V C 0.489 176.618 176.094 0.060 0.000 1.077 7 V CA 1.030 63.346 62.300 0.025 0.000 1.103 7 V CB -0.105 31.706 31.823 -0.021 0.000 0.802 7 V HN 0.936 nan 8.190 nan 0.000 0.482 8 E N -0.652 119.613 120.200 0.109 0.000 2.401 8 E HA 0.370 4.721 4.350 0.002 0.000 0.280 8 E C -1.101 175.623 176.600 0.207 0.000 1.039 8 E CA -0.898 55.584 56.400 0.136 0.000 0.814 8 E CB 1.769 31.519 29.700 0.082 0.000 1.275 8 E HN 0.078 nan 8.360 nan 0.000 0.448 9 K N 1.804 122.303 120.400 0.164 0.000 2.276 9 K HA 0.289 4.610 4.320 0.002 0.000 0.283 9 K C 0.148 176.727 176.600 -0.035 0.000 1.044 9 K CA -0.237 56.044 56.287 -0.011 0.000 0.944 9 K CB 0.623 33.072 32.500 -0.084 0.000 1.012 9 K HN 0.620 nan 8.250 nan 0.000 0.472 10 I N 2.054 122.578 120.570 -0.076 0.000 2.731 10 I HA 0.163 4.334 4.170 0.002 0.000 0.260 10 I C 1.094 177.180 176.117 -0.052 0.000 1.138 10 I CA 0.411 61.704 61.300 -0.012 0.000 1.461 10 I CB 0.453 38.478 38.000 0.042 0.000 1.128 10 I HN 0.848 nan 8.210 nan 0.000 0.438 11 G N 0.435 109.168 108.800 -0.113 0.000 2.320 11 G HA2 0.329 4.290 3.960 0.002 0.000 0.296 11 G HA3 0.329 4.290 3.960 0.002 0.000 0.296 11 G C -1.734 173.108 174.900 -0.097 0.000 1.306 11 G CA -0.662 44.388 45.100 -0.084 0.000 0.836 11 G HN 0.039 nan 8.290 nan 0.000 0.517 12 E N -0.786 119.401 120.200 -0.021 0.000 2.256 12 E HA 0.571 4.922 4.350 0.002 0.000 0.268 12 E C 0.043 176.735 176.600 0.154 0.000 0.877 12 E CA -0.791 55.629 56.400 0.033 0.000 0.757 12 E CB 2.499 32.238 29.700 0.065 0.000 1.183 12 E HN 0.743 nan 8.360 nan 0.000 0.418 13 G N 0.389 109.208 108.800 0.031 0.000 2.753 13 G HA2 0.201 4.163 3.960 0.002 0.000 0.285 13 G HA3 0.201 4.163 3.960 0.002 0.000 0.285 13 G C 0.632 175.252 174.900 -0.466 0.000 1.344 13 G CA -0.282 44.749 45.100 -0.115 0.000 1.050 13 G HN 0.399 nan 8.290 nan 0.000 0.532 14 T N -0.701 113.389 114.554 -0.774 0.000 2.867 14 T HA -0.078 4.274 4.350 0.002 0.000 0.268 14 T C 1.103 175.375 174.700 -0.714 0.000 1.057 14 T CA 1.636 63.176 62.100 -0.933 0.000 1.136 14 T CB -0.259 68.166 68.868 -0.740 0.000 0.874 14 T HN 0.427 nan 8.240 nan 0.000 0.466 15 Y N -0.066 120.064 120.300 -0.282 0.000 2.626 15 Y HA 0.523 5.076 4.550 0.004 0.000 0.248 15 Y C 0.987 176.777 175.900 -0.183 0.000 1.147 15 Y CA -0.798 57.169 58.100 -0.223 0.000 1.219 15 Y CB 1.188 39.479 38.460 -0.282 0.000 1.279 15 Y HN 0.171 nan 8.280 nan 0.000 0.541 16 G N -0.116 108.661 108.800 -0.039 0.000 2.733 16 G HA2 0.474 4.435 3.960 0.002 0.000 0.297 16 G HA3 0.474 4.435 3.960 0.002 0.000 0.297 16 G C -2.060 172.827 174.900 -0.022 0.000 1.422 16 G CA -0.681 44.405 45.100 -0.023 0.000 0.942 16 G HN -0.147 nan 8.290 nan 0.000 0.510 17 V N 1.533 121.446 119.914 -0.002 0.000 2.472 17 V HA 0.738 4.859 4.120 0.002 0.000 0.290 17 V C -0.427 175.610 176.094 -0.095 0.000 1.037 17 V CA -0.455 61.799 62.300 -0.077 0.000 0.908 17 V CB 1.539 33.323 31.823 -0.064 0.000 0.985 17 V HN 0.618 nan 8.190 nan 0.000 0.454 18 V N 7.564 127.347 119.914 -0.217 0.000 2.459 18 V HA 0.573 4.695 4.120 0.002 0.000 0.295 18 V C -0.989 174.950 176.094 -0.258 0.000 1.029 18 V CA -0.583 61.655 62.300 -0.104 0.000 0.874 18 V CB 1.291 33.098 31.823 -0.026 0.000 0.985 18 V HN 0.852 nan 8.190 nan 0.000 0.438 19 Y N 1.868 122.224 120.300 0.094 0.000 2.536 19 Y HA 0.542 5.092 4.550 0.001 0.000 0.347 19 Y C 0.119 176.074 175.900 0.091 0.000 1.000 19 Y CA -1.035 57.114 58.100 0.082 0.000 1.051 19 Y CB 1.934 40.433 38.460 0.066 0.000 1.259 19 Y HN 0.499 nan 8.280 nan 0.000 0.468 20 K N 1.809 122.349 120.400 0.233 0.000 2.201 20 K HA 0.836 5.157 4.320 0.002 0.000 0.278 20 K C -1.090 175.549 176.600 0.065 0.000 1.027 20 K CA -0.219 56.124 56.287 0.094 0.000 0.909 20 K CB 0.618 33.088 32.500 -0.050 0.000 1.062 20 K HN 0.842 nan 8.250 nan 0.000 0.465 21 A N 3.824 126.664 122.820 0.034 0.000 2.569 21 A HA 0.583 4.904 4.320 0.002 0.000 0.290 21 A C -1.488 176.137 177.584 0.068 0.000 1.136 21 A CA -0.937 51.136 52.037 0.061 0.000 0.710 21 A CB 1.473 20.531 19.000 0.097 0.000 1.303 21 A HN 0.826 nan 8.150 nan 0.000 0.413 22 R N 0.831 121.388 120.500 0.095 0.000 2.494 22 R HA 0.406 4.747 4.340 0.002 0.000 0.305 22 R C -0.871 175.477 176.300 0.080 0.000 0.959 22 R CA -0.344 55.796 56.100 0.066 0.000 0.864 22 R CB 1.027 31.328 30.300 0.001 0.000 1.159 22 R HN 0.872 nan 8.270 nan 0.000 0.446 23 N N 3.060 121.777 118.700 0.028 0.000 2.401 23 N HA 0.043 4.784 4.740 0.002 0.000 0.255 23 N C 0.303 175.684 175.510 -0.216 0.000 1.110 23 N CA -0.309 52.600 53.050 -0.234 0.000 0.949 23 N CB 0.887 39.287 38.487 -0.145 0.000 1.110 23 N HN 0.578 nan 8.380 nan 0.000 0.490 24 K N 2.801 123.035 120.400 -0.276 0.000 2.209 24 K HA -0.091 4.230 4.320 0.002 0.000 0.204 24 K C 1.250 177.754 176.600 -0.160 0.000 1.048 24 K CA 1.009 57.189 56.287 -0.179 0.000 0.940 24 K CB 0.109 32.507 32.500 -0.170 0.000 0.729 24 K HN 0.628 nan 8.250 nan 0.000 0.451 25 L N 0.309 121.406 121.223 -0.210 0.000 2.270 25 L HA -0.056 4.285 4.340 0.002 0.000 0.210 25 L C 2.260 179.067 176.870 -0.105 0.000 1.104 25 L CA 1.201 55.951 54.840 -0.150 0.000 0.804 25 L CB -0.285 41.673 42.059 -0.169 0.000 0.937 25 L HN 0.329 nan 8.230 nan 0.000 0.450 26 T N -5.691 108.800 114.554 -0.105 0.000 2.959 26 T HA 0.272 4.623 4.350 0.002 0.000 0.254 26 T C 1.484 176.161 174.700 -0.038 0.000 1.003 26 T CA 0.527 62.594 62.100 -0.056 0.000 0.950 26 T CB 0.994 69.842 68.868 -0.033 0.000 1.090 26 T HN 0.321 nan 8.240 nan 0.000 0.503 27 G N 1.594 110.363 108.800 -0.051 0.000 2.184 27 G HA2 -0.301 3.660 3.960 0.002 0.000 0.264 27 G HA3 -0.301 3.660 3.960 0.002 0.000 0.264 27 G C -0.102 174.793 174.900 -0.008 0.000 0.975 27 G CA 0.379 45.461 45.100 -0.031 0.000 0.642 27 G HN 0.870 nan 8.290 nan 0.000 0.536 28 E N 0.226 120.430 120.200 0.006 0.000 2.413 28 E HA 0.377 4.728 4.350 0.002 0.000 0.263 28 E C 0.218 176.849 176.600 0.052 0.000 1.015 28 E CA -0.292 56.133 56.400 0.041 0.000 0.916 28 E CB 0.628 30.366 29.700 0.063 0.000 0.947 28 E HN 0.138 nan 8.360 nan 0.000 0.440 29 V N 5.969 125.907 119.914 0.040 0.000 2.407 29 V HA 0.327 4.448 4.120 0.002 0.000 0.278 29 V C 0.169 176.297 176.094 0.056 0.000 1.037 29 V CA -0.270 62.018 62.300 -0.021 0.000 0.900 29 V CB 0.959 32.697 31.823 -0.141 0.000 0.983 29 V HN 0.569 nan 8.190 nan 0.000 0.459 30 V N 2.358 122.319 119.914 0.079 0.000 3.156 30 V HA 1.047 5.168 4.120 0.002 0.000 0.310 30 V C -0.283 175.949 176.094 0.231 0.000 1.234 30 V CA -0.997 61.420 62.300 0.195 0.000 1.065 30 V CB 2.025 33.958 31.823 0.183 0.000 1.088 30 V HN 0.992 nan 8.190 nan 0.000 0.451 31 A N 1.483 124.487 122.820 0.307 0.000 2.318 31 A HA 0.887 5.208 4.320 0.002 0.000 0.324 31 A C -0.835 176.897 177.584 0.246 0.000 1.170 31 A CA -0.663 51.566 52.037 0.319 0.000 0.810 31 A CB 0.820 20.018 19.000 0.331 0.000 1.198 31 A HN 0.941 nan 8.150 nan 0.000 0.484 32 L N 2.060 123.411 121.223 0.213 0.000 2.322 32 L HA 0.511 4.853 4.340 0.002 0.000 0.281 32 L C 0.144 177.173 176.870 0.265 0.000 1.014 32 L CA -0.526 54.414 54.840 0.168 0.000 0.815 32 L CB 1.991 44.099 42.059 0.081 0.000 1.247 32 L HN 0.769 nan 8.230 nan 0.000 0.421 33 K N 4.151 124.702 120.400 0.250 0.000 2.293 33 K HA 0.379 4.701 4.320 0.002 0.000 0.267 33 K C -0.943 175.753 176.600 0.161 0.000 1.010 33 K CA -0.629 55.790 56.287 0.220 0.000 0.875 33 K CB 0.879 33.541 32.500 0.270 0.000 1.106 33 K HN 0.455 nan 8.250 nan 0.000 0.450 34 K N 5.386 125.876 120.400 0.151 0.000 2.240 34 K HA 0.381 4.702 4.320 0.002 0.000 0.271 34 K C -0.545 176.017 176.600 -0.062 0.000 1.018 34 K CA -0.456 55.829 56.287 -0.005 0.000 0.874 34 K CB 1.206 33.797 32.500 0.152 0.000 1.098 34 K HN 0.497 nan 8.250 nan 0.000 0.458 35 I N 3.360 123.836 120.570 -0.156 0.000 2.406 35 I HA 0.321 4.492 4.170 0.002 0.000 0.290 35 I C -0.003 176.062 176.117 -0.086 0.000 0.999 35 I CA -0.933 60.311 61.300 -0.093 0.000 1.124 35 I CB 1.701 39.645 38.000 -0.093 0.000 1.289 35 I HN 0.357 nan 8.210 nan 0.000 0.441 36 R N 6.042 126.525 120.500 -0.028 0.000 2.357 36 R HA 0.631 4.972 4.340 0.002 0.000 0.296 36 R C -0.708 175.622 176.300 0.049 0.000 1.052 36 R CA -0.427 55.674 56.100 0.002 0.000 0.988 36 R CB 1.036 31.348 30.300 0.020 0.000 1.025 36 R HN 0.500 nan 8.270 nan 0.000 0.469 51 E N 0.857 121.033 120.200 -0.040 0.000 2.233 51 E HA -0.154 4.197 4.350 0.002 0.000 0.199 51 E C 1.518 178.120 176.600 0.003 0.000 1.004 51 E CA 1.774 58.167 56.400 -0.011 0.000 0.819 51 E CB -0.086 29.618 29.700 0.006 0.000 0.738 51 E HN 0.576 nan 8.360 nan 0.000 0.478 52 I N 1.000 121.572 120.570 0.003 0.000 2.315 52 I HA -0.216 3.955 4.170 0.002 0.000 0.248 52 I C 2.657 178.773 176.117 -0.001 0.000 1.117 52 I CA 1.410 62.724 61.300 0.023 0.000 1.404 52 I CB -1.601 36.419 38.000 0.034 0.000 1.071 52 I HN 0.192 nan 8.210 nan 0.000 0.419 53 S N 1.403 117.094 115.700 -0.015 0.000 2.400 53 S HA -0.130 4.341 4.470 0.002 0.000 0.232 53 S C 1.932 176.519 174.600 -0.022 0.000 1.025 53 S CA 0.849 59.039 58.200 -0.018 0.000 0.993 53 S CB -0.598 62.592 63.200 -0.018 0.000 0.808 53 S HN 0.279 nan 8.310 nan 0.000 0.478 54 L N 1.063 122.272 121.223 -0.024 0.000 2.217 54 L HA 0.180 4.521 4.340 0.002 0.000 0.211 54 L C 2.423 179.266 176.870 -0.046 0.000 1.107 54 L CA 1.090 55.909 54.840 -0.034 0.000 0.783 54 L CB -1.584 40.457 42.059 -0.031 0.000 0.919 54 L HN 0.393 nan 8.230 nan 0.000 0.442 55 L N -0.337 120.863 121.223 -0.039 0.000 2.201 55 L HA -0.181 4.160 4.340 0.002 0.000 0.212 55 L C 2.435 179.281 176.870 -0.040 0.000 1.105 55 L CA 0.827 55.630 54.840 -0.062 0.000 0.775 55 L CB -0.399 41.641 42.059 -0.031 0.000 0.913 55 L HN 0.251 nan 8.230 nan 0.000 0.440 56 K N -0.127 120.257 120.400 -0.026 0.000 2.362 56 K HA -0.133 4.188 4.320 0.002 0.000 0.200 56 K C 1.522 178.114 176.600 -0.012 0.000 1.046 56 K CA 0.801 57.076 56.287 -0.020 0.000 0.952 56 K CB 0.298 32.784 32.500 -0.024 0.000 0.753 56 K HN 0.205 nan 8.250 nan 0.000 0.466 57 E N -0.058 120.128 120.200 -0.023 0.000 2.460 57 E HA -0.021 4.330 4.350 0.002 0.000 0.200 57 E C -0.048 176.552 176.600 -0.000 0.000 1.011 57 E CA 0.048 56.436 56.400 -0.020 0.000 0.912 57 E CB 0.289 29.962 29.700 -0.045 0.000 0.953 57 E HN 0.096 nan 8.360 nan 0.000 0.494 58 L N 2.837 124.058 121.223 -0.003 0.000 2.376 58 L HA 0.110 4.451 4.340 0.002 0.000 0.250 58 L C -0.743 176.233 176.870 0.177 0.000 1.335 58 L CA 0.240 55.130 54.840 0.084 0.000 1.214 58 L CB -1.081 40.939 42.059 -0.065 0.000 1.395 58 L HN -0.137 nan 8.230 nan 0.000 0.424 59 N N 2.044 120.853 118.700 0.182 0.000 2.426 59 N HA 0.355 5.096 4.740 0.002 0.000 0.275 59 N C -0.940 174.508 175.510 -0.102 0.000 1.019 59 N CA -0.519 52.567 53.050 0.061 0.000 0.941 59 N CB 0.658 39.159 38.487 0.024 0.000 1.123 59 N HN 0.378 nan 8.380 nan 0.000 0.486 60 H N 2.265 121.176 119.070 -0.265 0.000 3.046 60 H HA 0.193 4.750 4.556 0.002 0.000 0.363 60 H C -2.372 172.828 175.328 -0.213 0.000 1.203 60 H CA -1.628 54.145 56.048 -0.458 0.000 1.169 60 H CB 2.301 31.618 29.762 -0.741 0.000 1.851 60 H HN 0.307 nan 8.280 nan 0.000 0.546 61 P HA -0.058 nan 4.420 nan 0.000 0.221 61 P C -0.123 177.214 177.300 0.062 0.000 1.145 61 P CA 1.357 64.371 63.100 -0.144 0.000 0.795 61 P CB 0.259 31.809 31.700 -0.250 0.000 0.775 62 N N -1.178 117.728 118.700 0.343 0.000 2.328 62 N HA 0.252 4.993 4.740 0.002 0.000 0.247 62 N C -0.335 175.256 175.510 0.134 0.000 1.165 62 N CA -0.043 53.123 53.050 0.193 0.000 0.873 62 N CB 0.285 38.860 38.487 0.147 0.000 1.125 62 N HN 0.112 nan 8.380 nan 0.000 0.513 63 I N 0.551 121.215 120.570 0.158 0.000 2.499 63 I HA 0.188 4.359 4.170 0.002 0.000 0.288 63 I C -0.318 175.882 176.117 0.139 0.000 1.048 63 I CA -1.182 60.227 61.300 0.183 0.000 1.062 63 I CB 2.310 40.416 38.000 0.176 0.000 1.238 63 I HN -0.156 nan 8.210 nan 0.000 0.426 64 V N 7.504 127.497 119.914 0.133 0.000 2.557 64 V HA -0.027 4.094 4.120 0.002 0.000 0.301 64 V C 0.541 176.753 176.094 0.197 0.000 1.026 64 V CA 0.310 62.674 62.300 0.107 0.000 1.137 64 V CB 0.645 32.473 31.823 0.009 0.000 0.917 64 V HN 0.751 nan 8.190 nan 0.000 0.484 65 K N 5.737 126.245 120.400 0.181 0.000 2.416 65 K HA 0.186 4.507 4.320 0.002 0.000 0.283 65 K C -0.519 176.243 176.600 0.271 0.000 1.037 65 K CA -0.607 55.788 56.287 0.180 0.000 0.995 65 K CB 0.637 33.203 32.500 0.110 0.000 0.938 65 K HN 0.674 nan 8.250 nan 0.000 0.475 66 L N 7.083 128.423 121.223 0.196 0.000 2.295 66 L HA 0.151 4.492 4.340 0.002 0.000 0.288 66 L C 0.387 177.219 176.870 -0.064 0.000 1.079 66 L CA 0.276 55.101 54.840 -0.025 0.000 0.830 66 L CB 0.457 42.483 42.059 -0.055 0.000 1.200 66 L HN 0.845 nan 8.230 nan 0.000 0.438 67 L N 2.988 124.165 121.223 -0.077 0.000 2.072 67 L HA 0.134 4.475 4.340 0.002 0.000 0.205 67 L C 0.180 177.029 176.870 -0.035 0.000 1.079 67 L CA 0.831 55.660 54.840 -0.019 0.000 0.752 67 L CB -0.160 41.918 42.059 0.032 0.000 0.906 67 L HN 0.613 nan 8.230 nan 0.000 0.436 68 D N -1.842 118.501 120.400 -0.095 0.000 2.623 68 D HA 0.400 5.042 4.640 0.002 0.000 0.241 68 D C -1.317 174.919 176.300 -0.107 0.000 1.241 68 D CA -0.245 53.721 54.000 -0.056 0.000 0.788 68 D CB 3.456 44.273 40.800 0.029 0.000 1.413 68 D HN -0.371 nan 8.370 nan 0.000 0.429 69 V N 1.897 121.785 119.914 -0.044 0.000 2.443 69 V HA 0.466 4.587 4.120 0.002 0.000 0.293 69 V C -0.244 175.880 176.094 0.050 0.000 1.021 69 V CA -0.540 61.746 62.300 -0.023 0.000 0.848 69 V CB 1.526 33.335 31.823 -0.023 0.000 0.998 69 V HN 0.373 nan 8.190 nan 0.000 0.424 70 I N 4.286 124.919 120.570 0.105 0.000 2.418 70 I HA 0.446 4.617 4.170 0.002 0.000 0.287 70 I C -0.366 175.915 176.117 0.274 0.000 1.008 70 I CA -0.453 60.952 61.300 0.176 0.000 1.104 70 I CB 1.608 39.711 38.000 0.171 0.000 1.264 70 I HN 0.665 nan 8.210 nan 0.000 0.438 71 H N 5.915 125.048 119.070 0.105 0.000 2.595 71 H HA 0.544 5.101 4.556 0.002 0.000 0.313 71 H C -1.073 174.312 175.328 0.095 0.000 1.023 71 H CA -0.429 55.670 56.048 0.085 0.000 1.218 71 H CB 1.021 30.803 29.762 0.034 0.000 1.403 71 H HN 0.712 nan 8.280 nan 0.000 0.477 72 T N 1.805 116.535 114.554 0.293 0.000 3.105 72 T HA 0.157 4.508 4.350 0.002 0.000 0.321 72 T C -0.542 174.251 174.700 0.155 0.000 1.135 72 T CA -1.101 61.076 62.100 0.128 0.000 1.053 72 T CB 1.585 70.544 68.868 0.151 0.000 1.133 72 T HN 0.793 nan 8.240 nan 0.000 0.463 73 E N 2.801 123.038 120.200 0.062 0.000 2.452 73 E HA -0.285 4.066 4.350 0.002 0.000 0.155 73 E C 0.058 176.723 176.600 0.109 0.000 1.746 73 E CA 0.773 57.218 56.400 0.073 0.000 0.636 73 E CB -1.338 28.407 29.700 0.076 0.000 1.069 73 E HN 1.150 nan 8.360 nan 0.000 0.335 74 N N -0.111 118.668 118.700 0.131 0.000 2.686 74 N HA -0.282 4.459 4.740 0.002 0.000 0.249 74 N C -1.071 174.496 175.510 0.095 0.000 1.082 74 N CA 1.649 54.780 53.050 0.135 0.000 0.725 74 N CB -0.302 38.236 38.487 0.086 0.000 1.009 74 N HN 0.314 nan 8.380 nan 0.000 0.545 75 K N -0.531 119.935 120.400 0.111 0.000 2.468 75 K HA 0.568 4.889 4.320 0.002 0.000 0.252 75 K C -1.111 175.433 176.600 -0.093 0.000 0.932 75 K CA -0.859 55.388 56.287 -0.067 0.000 0.794 75 K CB 2.139 34.568 32.500 -0.117 0.000 1.241 75 K HN 0.134 nan 8.250 nan 0.000 0.428 76 L N 3.140 124.212 121.223 -0.251 0.000 2.325 76 L HA 0.466 4.807 4.340 0.002 0.000 0.281 76 L C -1.679 175.024 176.870 -0.278 0.000 1.004 76 L CA -0.475 54.270 54.840 -0.157 0.000 0.823 76 L CB 0.720 42.745 42.059 -0.057 0.000 1.236 76 L HN 0.447 nan 8.230 nan 0.000 0.415 77 Y N 5.336 125.652 120.300 0.026 0.000 2.352 77 Y HA 0.628 5.179 4.550 0.001 0.000 0.339 77 Y C -0.458 175.394 175.900 -0.081 0.000 0.992 77 Y CA -0.692 57.392 58.100 -0.026 0.000 1.100 77 Y CB 1.678 40.096 38.460 -0.071 0.000 1.192 77 Y HN 0.370 nan 8.280 nan 0.000 0.458 78 L N 4.490 125.732 121.223 0.032 0.000 2.325 78 L HA 0.579 4.920 4.340 0.002 0.000 0.281 78 L C -0.997 175.681 176.870 -0.320 0.000 1.004 78 L CA -1.086 53.633 54.840 -0.202 0.000 0.823 78 L CB 1.520 43.467 42.059 -0.188 0.000 1.236 78 L HN 0.337 nan 8.230 nan 0.000 0.415 79 V N 3.757 123.419 119.914 -0.420 0.000 2.333 79 V HA 0.403 4.524 4.120 0.002 0.000 0.274 79 V C -0.298 175.581 176.094 -0.359 0.000 1.028 79 V CA -0.253 61.862 62.300 -0.308 0.000 0.851 79 V CB 0.877 32.562 31.823 -0.229 0.000 1.000 79 V HN 0.371 nan 8.190 nan 0.000 0.456 80 F N 2.329 122.306 119.950 0.046 0.000 2.507 80 F HA 0.480 5.008 4.527 0.002 0.000 0.327 80 F C 0.785 176.639 175.800 0.090 0.000 1.068 80 F CA -1.150 56.889 58.000 0.064 0.000 0.965 80 F CB 1.298 40.334 39.000 0.060 0.000 1.192 80 F HN 0.623 nan 8.300 nan 0.000 0.476 81 E N 1.284 121.663 120.200 0.299 0.000 2.413 81 E HA 0.097 4.449 4.350 0.002 0.000 0.263 81 E C -1.193 175.537 176.600 0.217 0.000 1.015 81 E CA -0.322 56.207 56.400 0.215 0.000 0.916 81 E CB 0.705 30.498 29.700 0.154 0.000 0.947 81 E HN 0.501 nan 8.360 nan 0.000 0.440 82 F N 3.242 123.226 119.950 0.058 0.000 2.396 82 F HA 0.403 4.930 4.527 0.001 0.000 0.343 82 F C -1.198 174.572 175.800 -0.051 0.000 1.104 82 F CA -0.684 57.310 58.000 -0.010 0.000 1.161 82 F CB 0.641 39.609 39.000 -0.053 0.000 1.146 82 F HN 0.398 nan 8.300 nan 0.000 0.522 83 L N 5.713 126.372 121.223 -0.940 0.000 2.381 83 L HA 0.315 4.657 4.340 0.002 0.000 0.268 83 L C 0.182 176.412 176.870 -1.066 0.000 0.997 83 L CA -0.475 53.978 54.840 -0.645 0.000 0.818 83 L CB 1.947 43.816 42.059 -0.318 0.000 1.310 83 L HN 0.624 nan 8.230 nan 0.000 0.416 84 H N -0.424 118.387 119.070 -0.431 0.000 2.547 84 H HA 0.174 4.731 4.556 0.002 0.000 0.272 84 H C 0.006 175.252 175.328 -0.138 0.000 0.989 84 H CA 0.562 56.489 56.048 -0.201 0.000 1.214 84 H CB 0.348 30.142 29.762 0.054 0.000 1.389 84 H HN 0.483 nan 8.280 nan 0.000 0.577 85 Q N 0.540 120.295 119.800 -0.076 0.000 2.482 85 Q HA 0.218 4.559 4.340 0.002 0.000 0.286 85 Q C -1.722 174.221 176.000 -0.095 0.000 1.007 85 Q CA -1.044 54.733 55.803 -0.043 0.000 0.801 85 Q CB 1.963 30.712 28.738 0.017 0.000 1.455 85 Q HN 0.277 nan 8.270 nan 0.000 0.398 86 D N 0.914 121.278 120.400 -0.060 0.000 2.340 86 D HA 0.195 4.836 4.640 0.002 0.000 0.243 86 D C 0.508 176.794 176.300 -0.024 0.000 0.988 86 D CA -0.749 53.202 54.000 -0.082 0.000 0.959 86 D CB 0.880 41.627 40.800 -0.088 0.000 1.226 86 D HN 0.465 nan 8.370 nan 0.000 0.509 87 L N 0.515 121.705 121.223 -0.056 0.000 2.131 87 L HA -0.069 4.273 4.340 0.002 0.000 0.210 87 L C 2.043 178.971 176.870 0.096 0.000 1.092 87 L CA 1.867 56.725 54.840 0.031 0.000 0.759 87 L CB -0.734 41.295 42.059 -0.050 0.000 0.903 87 L HN 0.664 nan 8.230 nan 0.000 0.435 88 K N -0.263 120.154 120.400 0.029 0.000 2.009 88 K HA -0.283 4.038 4.320 0.002 0.000 0.210 88 K C 2.330 178.968 176.600 0.063 0.000 1.049 88 K CA 2.019 58.328 56.287 0.036 0.000 0.929 88 K CB -0.208 32.290 32.500 -0.003 0.000 0.714 88 K HN 0.319 nan 8.250 nan 0.000 0.440 89 K N -0.406 120.037 120.400 0.072 0.000 2.097 89 K HA -0.177 4.144 4.320 0.002 0.000 0.206 89 K C 2.039 178.730 176.600 0.152 0.000 1.049 89 K CA 1.367 57.709 56.287 0.091 0.000 0.933 89 K CB -0.238 32.312 32.500 0.084 0.000 0.717 89 K HN 0.145 nan 8.250 nan 0.000 0.442 90 F N 1.457 121.424 119.950 0.028 0.000 2.146 90 F HA -0.089 4.439 4.527 0.001 0.000 0.298 90 F C 1.941 177.778 175.800 0.062 0.000 1.096 90 F CA 1.407 59.441 58.000 0.057 0.000 1.275 90 F CB -0.170 38.878 39.000 0.081 0.000 1.008 90 F HN -0.007 nan 8.300 nan 0.000 0.480 91 M N -0.170 119.424 119.600 -0.010 0.000 2.117 91 M HA -0.215 4.266 4.480 0.002 0.000 0.262 91 M C 1.768 178.005 176.300 -0.105 0.000 1.065 91 M CA 1.753 56.988 55.300 -0.109 0.000 1.114 91 M CB -0.645 31.963 32.600 0.013 0.000 1.361 91 M HN 0.038 nan 8.290 nan 0.000 0.408 92 D N 0.621 121.000 120.400 -0.035 0.000 2.144 92 D HA -0.097 4.544 4.640 0.002 0.000 0.199 92 D C 1.859 178.129 176.300 -0.050 0.000 0.984 92 D CA 1.549 55.534 54.000 -0.025 0.000 0.834 92 D CB -0.141 40.664 40.800 0.008 0.000 0.955 92 D HN 0.344 nan 8.370 nan 0.000 0.465 93 A N 0.113 122.897 122.820 -0.061 0.000 2.119 93 A HA -0.013 4.308 4.320 0.002 0.000 0.217 93 A C 2.041 179.541 177.584 -0.141 0.000 1.153 93 A CA 0.871 52.871 52.037 -0.061 0.000 0.692 93 A CB 0.099 19.104 19.000 0.009 0.000 0.799 93 A HN 0.088 nan 8.150 nan 0.000 0.458 94 S N -0.865 114.690 115.700 -0.242 0.000 2.554 94 S HA 0.408 4.880 4.470 0.002 0.000 0.226 94 S C 1.741 176.243 174.600 -0.163 0.000 0.980 94 S CA 0.280 58.320 58.200 -0.268 0.000 0.939 94 S CB 0.407 63.307 63.200 -0.500 0.000 0.832 94 S HN 0.690 nan 8.310 nan 0.000 0.486 95 A N 2.280 125.032 122.820 -0.114 0.000 1.908 95 A HA -0.106 4.216 4.320 0.002 0.000 0.218 95 A C 1.959 179.503 177.584 -0.066 0.000 1.181 95 A CA 1.608 53.599 52.037 -0.075 0.000 0.627 95 A CB -0.713 18.258 19.000 -0.049 0.000 0.818 95 A HN 0.494 nan 8.150 nan 0.000 0.445 96 L N -1.669 119.517 121.223 -0.062 0.000 2.083 96 L HA -0.021 4.320 4.340 0.002 0.000 0.209 96 L C 2.207 179.045 176.870 -0.054 0.000 1.083 96 L CA 2.469 57.278 54.840 -0.052 0.000 0.752 96 L CB -1.817 40.215 42.059 -0.046 0.000 0.899 96 L HN 0.335 nan 8.230 nan 0.000 0.433 97 T N -1.680 112.835 114.554 -0.065 0.000 2.999 97 T HA 0.518 4.870 4.350 0.002 0.000 0.247 97 T C 0.786 175.448 174.700 -0.062 0.000 1.012 97 T CA 0.500 62.565 62.100 -0.059 0.000 1.048 97 T CB -0.312 68.521 68.868 -0.059 0.000 1.020 97 T HN 0.856 nan 8.240 nan 0.000 0.478 98 G N 1.392 110.142 108.800 -0.083 0.000 2.785 98 G HA2 -0.092 3.869 3.960 0.002 0.000 0.686 98 G HA3 -0.092 3.869 3.960 0.002 0.000 0.686 98 G C -0.601 174.250 174.900 -0.081 0.000 1.155 98 G CA -0.517 44.537 45.100 -0.077 0.000 0.760 98 G HN 0.573 nan 8.290 nan 0.000 0.624 99 I N 3.092 123.614 120.570 -0.080 0.000 2.618 99 I HA 0.134 4.305 4.170 0.002 0.000 0.284 99 I C -1.436 174.687 176.117 0.011 0.000 1.146 99 I CA -1.302 59.972 61.300 -0.043 0.000 1.425 99 I CB 0.739 38.761 38.000 0.037 0.000 1.383 99 I HN 0.243 nan 8.210 nan 0.000 0.562 100 P HA -0.055 nan 4.420 nan 0.000 0.265 100 P C 0.569 177.887 177.300 0.029 0.000 1.193 100 P CA -0.280 62.830 63.100 0.016 0.000 0.765 100 P CB 0.622 32.329 31.700 0.012 0.000 0.823 101 L N 7.475 128.721 121.223 0.039 0.000 2.021 101 L HA -0.158 4.184 4.340 0.002 0.000 0.215 101 L C -0.919 175.967 176.870 0.028 0.000 1.074 101 L CA 2.660 57.542 54.840 0.070 0.000 0.760 101 L CB -2.051 40.050 42.059 0.070 0.000 0.889 101 L HN 0.419 nan 8.230 nan 0.000 0.433 102 P HA -0.191 nan 4.420 nan 0.000 0.216 102 P C 1.902 179.156 177.300 -0.076 0.000 1.153 102 P CA 1.281 64.345 63.100 -0.059 0.000 0.858 102 P CB -0.087 31.579 31.700 -0.056 0.000 0.789 103 L N -1.048 120.123 121.223 -0.087 0.000 2.109 103 L HA -0.047 4.294 4.340 0.002 0.000 0.207 103 L C 2.150 178.890 176.870 -0.218 0.000 1.086 103 L CA 1.506 56.210 54.840 -0.225 0.000 0.760 103 L CB -1.099 40.839 42.059 -0.202 0.000 0.910 103 L HN -0.122 nan 8.230 nan 0.000 0.437 104 I N -0.407 120.165 120.570 0.004 0.000 2.163 104 I HA -0.354 3.817 4.170 0.002 0.000 0.243 104 I C 2.539 178.779 176.117 0.205 0.000 1.085 104 I CA 1.656 63.061 61.300 0.174 0.000 1.347 104 I CB -0.393 37.771 38.000 0.274 0.000 1.044 104 I HN 0.304 nan 8.210 nan 0.000 0.408 105 K N 0.527 121.015 120.400 0.148 0.000 2.057 105 K HA -0.216 4.105 4.320 0.002 0.000 0.207 105 K C 2.375 179.103 176.600 0.212 0.000 1.049 105 K CA 1.819 58.203 56.287 0.162 0.000 0.931 105 K CB -0.121 32.303 32.500 -0.127 0.000 0.714 105 K HN 0.129 nan 8.250 nan 0.000 0.440 106 S N -0.533 115.205 115.700 0.064 0.000 2.356 106 S HA -0.162 4.310 4.470 0.002 0.000 0.223 106 S C 1.904 176.636 174.600 0.220 0.000 1.032 106 S CA 1.069 59.312 58.200 0.071 0.000 1.005 106 S CB -0.383 62.780 63.200 -0.061 0.000 0.867 106 S HN 0.393 nan 8.310 nan 0.000 0.449 107 Y N 1.135 121.500 120.300 0.109 0.000 2.181 107 Y HA 0.011 4.562 4.550 0.002 0.000 0.288 107 Y C 2.288 178.228 175.900 0.067 0.000 1.146 107 Y CA 0.553 58.700 58.100 0.078 0.000 1.164 107 Y CB -1.247 37.265 38.460 0.087 0.000 0.982 107 Y HN 0.297 nan 8.280 nan 0.000 0.515 108 L N -0.890 120.498 121.223 0.274 0.000 2.017 108 L HA -0.212 4.129 4.340 0.002 0.000 0.208 108 L C 2.256 179.177 176.870 0.084 0.000 1.073 108 L CA 1.545 56.478 54.840 0.155 0.000 0.745 108 L CB -1.154 40.971 42.059 0.111 0.000 0.894 108 L HN 0.134 nan 8.230 nan 0.000 0.432 109 F N 0.179 120.065 119.950 -0.106 0.000 2.102 109 F HA -0.266 4.262 4.527 0.002 0.000 0.298 109 F C 2.525 178.189 175.800 -0.227 0.000 1.105 109 F CA 2.027 59.745 58.000 -0.470 0.000 1.239 109 F CB -0.347 38.342 39.000 -0.518 0.000 0.991 109 F HN 0.218 nan 8.300 nan 0.000 0.474 110 Q N 0.042 119.858 119.800 0.026 0.000 2.096 110 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 110 Q C 2.334 178.275 176.000 -0.098 0.000 0.982 110 Q CA 2.003 57.798 55.803 -0.013 0.000 0.850 110 Q CB -0.391 28.410 28.738 0.106 0.000 0.901 110 Q HN 0.473 nan 8.270 nan 0.000 0.422 111 L N 0.183 121.355 121.223 -0.084 0.000 2.093 111 L HA -0.167 4.174 4.340 0.002 0.000 0.208 111 L C 2.260 179.026 176.870 -0.173 0.000 1.085 111 L CA 0.705 55.474 54.840 -0.118 0.000 0.755 111 L CB -0.325 41.677 42.059 -0.095 0.000 0.904 111 L HN 0.250 nan 8.230 nan 0.000 0.435 112 L N -0.731 120.363 121.223 -0.216 0.000 2.141 112 L HA -0.213 4.128 4.340 0.002 0.000 0.209 112 L C 2.691 179.385 176.870 -0.294 0.000 1.094 112 L CA 1.175 55.868 54.840 -0.244 0.000 0.763 112 L CB -0.361 41.523 42.059 -0.292 0.000 0.908 112 L HN 0.353 nan 8.230 nan 0.000 0.437 113 Q N -0.511 119.068 119.800 -0.369 0.000 2.079 113 Q HA -0.137 4.205 4.340 0.002 0.000 0.200 113 Q C 2.315 178.166 176.000 -0.249 0.000 0.974 113 Q CA 1.425 57.063 55.803 -0.275 0.000 0.840 113 Q CB -0.381 28.221 28.738 -0.226 0.000 0.898 113 Q HN 0.597 nan 8.270 nan 0.000 0.430 114 G N 1.005 109.607 108.800 -0.329 0.000 2.440 114 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 114 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 114 G C 1.408 176.158 174.900 -0.250 0.000 1.154 114 G CA 0.566 45.365 45.100 -0.502 0.000 0.767 114 G HN 0.162 nan 8.290 nan 0.000 0.552 115 L N 0.532 121.607 121.223 -0.246 0.000 2.072 115 L HA 0.012 4.353 4.340 0.002 0.000 0.205 115 L C 3.417 180.047 176.870 -0.400 0.000 1.079 115 L CA 0.842 55.432 54.840 -0.416 0.000 0.752 115 L CB -0.441 41.355 42.059 -0.438 0.000 0.906 115 L HN 0.302 nan 8.230 nan 0.000 0.436 116 A N 0.052 122.759 122.820 -0.189 0.000 1.940 116 A HA -0.284 4.038 4.320 0.002 0.000 0.219 116 A C 2.155 179.731 177.584 -0.014 0.000 1.176 116 A CA 1.720 53.718 52.037 -0.064 0.000 0.631 116 A CB -0.784 18.188 19.000 -0.048 0.000 0.814 116 A HN 0.407 nan 8.150 nan 0.000 0.446 117 F N 1.166 121.024 119.950 -0.153 0.000 2.060 117 F HA -0.254 4.274 4.527 0.002 0.000 0.295 117 F C 2.757 178.560 175.800 0.005 0.000 1.120 117 F CA 1.930 59.890 58.000 -0.066 0.000 1.205 117 F CB -0.833 38.122 39.000 -0.074 0.000 0.986 117 F HN 0.475 nan 8.300 nan 0.000 0.470 118 C N -0.068 119.235 119.300 0.005 0.000 2.425 118 C HA -0.152 4.309 4.460 0.002 0.000 0.277 118 C C 2.643 177.679 174.990 0.077 0.000 1.280 118 C CA 1.431 60.456 59.018 0.011 0.000 1.744 118 C CB -2.124 25.766 27.740 0.250 0.000 1.989 118 C HN 0.600 nan 8.230 nan 0.000 0.491 119 H N 1.949 121.022 119.070 0.005 0.000 2.423 119 H HA -0.092 4.465 4.556 0.002 0.000 0.297 119 H C 2.639 177.912 175.328 -0.091 0.000 1.075 119 H CA 1.450 57.498 56.048 -0.002 0.000 1.342 119 H CB 0.048 29.825 29.762 0.025 0.000 1.395 119 H HN 0.759 nan 8.280 nan 0.000 0.530 120 S N 0.254 115.896 115.700 -0.097 0.000 2.447 120 S HA -0.155 4.316 4.470 0.002 0.000 0.233 120 S C 1.131 175.501 174.600 -0.383 0.000 1.006 120 S CA 1.035 59.075 58.200 -0.266 0.000 0.957 120 S CB -0.329 62.631 63.200 -0.399 0.000 0.773 120 S HN 0.565 nan 8.310 nan 0.000 0.507 121 H N 1.173 120.152 119.070 -0.153 0.000 2.505 121 H HA 0.446 5.004 4.556 0.002 0.000 0.289 121 H C 0.094 175.381 175.328 -0.068 0.000 1.052 121 H CA -0.445 55.510 56.048 -0.155 0.000 1.156 121 H CB 0.090 29.677 29.762 -0.291 0.000 1.507 121 H HN 0.279 nan 8.280 nan 0.000 0.548 122 R N -0.615 119.913 120.500 0.047 0.000 3.651 122 R HA -0.129 4.212 4.340 0.002 0.000 0.292 122 R C -1.077 175.277 176.300 0.090 0.000 1.161 122 R CA 0.346 56.480 56.100 0.056 0.000 0.787 122 R CB -2.312 28.008 30.300 0.033 0.000 1.249 122 R HN 0.064 nan 8.270 nan 0.000 0.476 123 V N 2.225 122.227 119.914 0.145 0.000 2.417 123 V HA 0.447 4.568 4.120 0.002 0.000 0.291 123 V C 0.575 176.874 176.094 0.341 0.000 1.024 123 V CA -0.680 61.735 62.300 0.192 0.000 0.861 123 V CB 1.754 33.662 31.823 0.141 0.000 0.985 123 V HN 0.137 nan 8.190 nan 0.000 0.436 124 L N 3.511 124.921 121.223 0.312 0.000 2.344 124 L HA 0.542 4.883 4.340 0.002 0.000 0.272 124 L C 1.268 178.372 176.870 0.390 0.000 1.035 124 L CA -0.763 54.298 54.840 0.367 0.000 0.807 124 L CB 1.229 43.451 42.059 0.271 0.000 1.237 124 L HN 0.685 nan 8.230 nan 0.000 0.442 125 H N 2.256 121.454 119.070 0.213 0.000 2.344 125 H HA 0.054 4.611 4.556 0.002 0.000 0.307 125 H C 0.834 176.162 175.328 0.001 0.000 1.057 125 H CA 1.540 57.523 56.048 -0.108 0.000 1.373 125 H CB 0.610 30.094 29.762 -0.462 0.000 1.421 125 H HN 0.686 nan 8.280 nan 0.000 0.532 126 R N -0.960 119.694 120.500 0.257 0.000 3.590 126 R HA -0.173 4.169 4.340 0.002 0.000 0.463 126 R C -0.405 175.996 176.300 0.168 0.000 0.657 126 R CA 1.387 57.603 56.100 0.194 0.000 1.512 126 R CB -1.480 28.933 30.300 0.190 0.000 2.154 126 R HN 0.345 nan 8.270 nan 0.000 0.409 127 D N 0.462 121.057 120.400 0.326 0.000 2.997 127 D HA 0.273 4.915 4.640 0.002 0.000 0.362 127 D C -0.633 175.707 176.300 0.067 0.000 1.298 127 D CA -0.203 53.908 54.000 0.184 0.000 0.756 127 D CB 0.375 41.246 40.800 0.118 0.000 1.216 127 D HN 0.100 nan 8.370 nan 0.000 0.496 128 L N 1.754 122.903 121.223 -0.125 0.000 2.453 128 L HA 0.284 4.625 4.340 0.002 0.000 0.272 128 L C 0.507 177.189 176.870 -0.313 0.000 1.182 128 L CA 0.499 55.106 54.840 -0.388 0.000 0.858 128 L CB 0.454 42.297 42.059 -0.359 0.000 1.120 128 L HN 0.194 nan 8.230 nan 0.000 0.474 129 K N 1.735 121.866 120.400 -0.448 0.000 2.625 129 K HA 0.349 4.670 4.320 0.002 0.000 0.284 129 K C -2.805 173.498 176.600 -0.496 0.000 0.984 129 K CA -1.507 54.334 56.287 -0.744 0.000 0.865 129 K CB 1.084 33.258 32.500 -0.543 0.000 1.468 129 K HN -0.061 nan 8.250 nan 0.000 0.407 130 P HA -0.326 nan 4.420 nan 0.000 0.218 130 P C 1.111 178.305 177.300 -0.175 0.000 1.154 130 P CA 1.887 64.849 63.100 -0.230 0.000 0.872 130 P CB 0.071 31.700 31.700 -0.118 0.000 0.790 131 Q N -1.664 118.036 119.800 -0.167 0.000 2.436 131 Q HA -0.074 4.268 4.340 0.002 0.000 0.209 131 Q C 0.821 176.734 176.000 -0.144 0.000 0.965 131 Q CA 1.072 56.798 55.803 -0.128 0.000 0.910 131 Q CB -0.689 27.986 28.738 -0.105 0.000 0.980 131 Q HN 0.202 nan 8.270 nan 0.000 0.491 132 N N 0.520 119.113 118.700 -0.179 0.000 2.276 132 N HA 0.255 4.996 4.740 0.002 0.000 0.212 132 N C -0.910 174.478 175.510 -0.204 0.000 1.127 132 N CA 0.193 53.140 53.050 -0.172 0.000 0.834 132 N CB 0.592 38.984 38.487 -0.158 0.000 1.014 132 N HN 0.242 nan 8.380 nan 0.000 0.491 133 L N 1.333 122.432 121.223 -0.206 0.000 2.342 133 L HA 0.470 4.811 4.340 0.002 0.000 0.276 133 L C -0.516 176.230 176.870 -0.207 0.000 0.997 133 L CA -0.459 54.251 54.840 -0.216 0.000 0.838 133 L CB 1.623 43.541 42.059 -0.235 0.000 1.224 133 L HN -0.237 nan 8.230 nan 0.000 0.416 134 L N 5.128 126.231 121.223 -0.199 0.000 2.322 134 L HA 0.654 4.995 4.340 0.002 0.000 0.279 134 L C -0.094 176.645 176.870 -0.218 0.000 1.036 134 L CA -0.703 54.018 54.840 -0.199 0.000 0.807 134 L CB 1.836 43.780 42.059 -0.192 0.000 1.226 134 L HN 0.556 nan 8.230 nan 0.000 0.433 135 I N -0.189 120.251 120.570 -0.215 0.000 2.892 135 I HA 0.670 4.841 4.170 0.002 0.000 0.306 135 I C -1.045 174.993 176.117 -0.132 0.000 1.078 135 I CA -0.733 60.436 61.300 -0.218 0.000 1.032 135 I CB 2.271 40.078 38.000 -0.323 0.000 1.229 135 I HN 0.629 nan 8.210 nan 0.000 0.435 136 N N 0.269 118.916 118.700 -0.088 0.000 2.701 136 N HA 0.356 5.097 4.740 0.002 0.000 0.290 136 N C 0.405 175.885 175.510 -0.050 0.000 1.338 136 N CA -0.195 52.831 53.050 -0.040 0.000 0.799 136 N CB 0.745 39.231 38.487 -0.002 0.000 1.491 136 N HN 0.717 nan 8.380 nan 0.000 0.540 137 T N -3.631 110.897 114.554 -0.043 0.000 3.072 137 T HA 0.025 4.376 4.350 0.002 0.000 0.266 137 T C 0.495 175.169 174.700 -0.043 0.000 1.127 137 T CA 0.773 62.837 62.100 -0.060 0.000 1.107 137 T CB -0.262 68.562 68.868 -0.072 0.000 0.910 137 T HN 0.478 nan 8.240 nan 0.000 0.513 138 E N 1.011 121.198 120.200 -0.021 0.000 2.489 138 E HA 0.217 4.568 4.350 0.002 0.000 0.193 138 E C 1.654 178.257 176.600 0.004 0.000 1.057 138 E CA 0.486 56.879 56.400 -0.010 0.000 0.866 138 E CB -0.126 29.573 29.700 -0.001 0.000 0.916 138 E HN 0.738 nan 8.360 nan 0.000 0.500 139 G N 1.085 109.894 108.800 0.014 0.000 2.159 139 G HA2 -0.295 3.666 3.960 0.002 0.000 0.256 139 G HA3 -0.295 3.666 3.960 0.002 0.000 0.256 139 G C 0.466 175.454 174.900 0.147 0.000 0.977 139 G CA 0.293 45.430 45.100 0.061 0.000 0.652 139 G HN 0.506 nan 8.290 nan 0.000 0.531 140 A N -0.517 122.355 122.820 0.086 0.000 2.293 140 A HA 0.862 5.183 4.320 0.002 0.000 0.302 140 A C -0.022 177.564 177.584 0.004 0.000 1.119 140 A CA -0.027 52.052 52.037 0.070 0.000 0.823 140 A CB 1.106 20.120 19.000 0.023 0.000 1.097 140 A HN 1.385 nan 8.150 nan 0.000 0.491 141 I N 0.392 120.935 120.570 -0.045 0.000 2.582 141 I HA 0.515 4.686 4.170 0.002 0.000 0.292 141 I C -0.973 175.072 176.117 -0.120 0.000 1.066 141 I CA -0.544 60.623 61.300 -0.222 0.000 1.053 141 I CB 1.783 39.484 38.000 -0.497 0.000 1.241 141 I HN 0.702 nan 8.210 nan 0.000 0.421 142 K N 7.272 127.595 120.400 -0.129 0.000 2.426 142 K HA 0.533 4.854 4.320 0.002 0.000 0.251 142 K C -1.463 175.094 176.600 -0.073 0.000 0.941 142 K CA -0.851 55.400 56.287 -0.060 0.000 0.808 142 K CB 2.557 35.043 32.500 -0.023 0.000 1.265 142 K HN 0.487 nan 8.250 nan 0.000 0.432 143 L N 2.226 123.444 121.223 -0.008 0.000 2.360 143 L HA 0.387 4.728 4.340 0.002 0.000 0.276 143 L C 0.102 177.031 176.870 0.099 0.000 1.121 143 L CA -0.126 54.703 54.840 -0.018 0.000 0.845 143 L CB 0.846 42.936 42.059 0.052 0.000 1.143 143 L HN 0.733 nan 8.230 nan 0.000 0.452 144 A N 1.899 124.722 122.820 0.006 0.000 2.430 144 A HA 0.554 4.876 4.320 0.002 0.000 0.300 144 A C -0.200 177.403 177.584 0.032 0.000 1.124 144 A CA -0.446 51.580 52.037 -0.017 0.000 0.766 144 A CB 1.221 20.126 19.000 -0.158 0.000 1.328 144 A HN 0.749 nan 8.150 nan 0.000 0.424 145 D N -0.883 119.441 120.400 -0.128 0.000 2.737 145 D HA -0.155 4.486 4.640 0.002 0.000 0.238 145 D C -0.807 175.398 176.300 -0.159 0.000 1.157 145 D CA 0.707 54.635 54.000 -0.118 0.000 0.694 145 D CB -1.590 39.148 40.800 -0.104 0.000 1.021 145 D HN 0.405 nan 8.370 nan 0.000 0.420 146 F N 0.195 119.971 119.950 -0.290 0.000 2.607 146 F HA 0.363 4.892 4.527 0.002 0.000 0.374 146 F C 1.896 177.505 175.800 -0.318 0.000 1.104 146 F CA 1.279 58.957 58.000 -0.537 0.000 1.296 146 F CB 0.658 39.538 39.000 -0.200 0.000 1.085 146 F HN 0.130 nan 8.300 nan 0.000 0.584 147 G N 4.198 112.855 108.800 -0.239 0.000 2.410 147 G HA2 0.584 4.546 3.960 0.002 0.000 0.330 147 G HA3 0.584 4.546 3.960 0.002 0.000 0.330 147 G C -0.801 174.125 174.900 0.044 0.000 1.142 147 G CA -0.825 44.239 45.100 -0.060 0.000 0.902 147 G HN 0.552 nan 8.290 nan 0.000 0.491 148 L N 0.660 121.916 121.223 0.055 0.000 2.454 148 L HA 0.575 4.916 4.340 0.002 0.000 0.256 148 L C 1.226 178.143 176.870 0.078 0.000 1.136 148 L CA -0.895 53.996 54.840 0.084 0.000 0.804 148 L CB 1.168 43.295 42.059 0.114 0.000 1.181 148 L HN 0.625 nan 8.230 nan 0.000 0.469 153 G N 0.415 109.283 108.800 0.112 0.000 2.541 153 G HA2 0.320 4.281 3.960 0.002 0.000 0.686 153 G HA3 0.320 4.281 3.960 0.002 0.000 0.686 153 G C -1.942 173.092 174.900 0.224 0.000 1.286 153 G CA -0.623 44.556 45.100 0.132 0.000 0.894 153 G HN 1.466 nan 8.290 nan 0.000 0.575 154 V N 2.323 122.334 119.914 0.163 0.000 2.432 154 V HA 0.401 4.522 4.120 0.002 0.000 0.271 154 V C -1.457 174.669 176.094 0.054 0.000 1.046 154 V CA -0.830 61.539 62.300 0.115 0.000 0.945 154 V CB 1.215 33.074 31.823 0.060 0.000 0.992 154 V HN 0.627 nan 8.190 nan 0.000 0.471 155 P HA 0.030 nan 4.420 nan 0.000 0.265 155 P C -0.370 176.815 177.300 -0.192 0.000 1.193 155 P CA 0.002 62.885 63.100 -0.362 0.000 0.765 155 P CB 0.347 31.838 31.700 -0.349 0.000 0.823 156 V N 5.866 125.653 119.914 -0.211 0.000 2.415 156 V HA 0.042 4.163 4.120 0.002 0.000 0.267 156 V C 1.924 177.999 176.094 -0.032 0.000 1.042 156 V CA 0.220 62.473 62.300 -0.078 0.000 1.000 156 V CB 0.088 31.883 31.823 -0.046 0.000 1.015 156 V HN 0.570 nan 8.190 nan 0.000 0.478 157 R N 2.800 123.292 120.500 -0.014 0.000 2.127 157 R HA -0.126 4.215 4.340 0.002 0.000 0.238 157 R C 2.026 178.340 176.300 0.023 0.000 1.134 157 R CA 1.775 57.876 56.100 0.002 0.000 0.975 157 R CB -0.263 30.038 30.300 0.002 0.000 0.865 157 R HN 0.901 nan 8.270 nan 0.000 0.447 158 T N -3.138 111.434 114.554 0.030 0.000 3.129 158 T HA -0.051 4.300 4.350 0.002 0.000 0.251 158 T C 0.569 175.288 174.700 0.031 0.000 1.117 158 T CA -0.364 61.749 62.100 0.022 0.000 1.034 158 T CB -0.372 68.504 68.868 0.014 0.000 0.968 158 T HN 0.201 nan 8.240 nan 0.000 0.526 159 Y N 3.272 123.535 120.300 -0.061 0.000 2.721 159 Y HA 0.231 4.784 4.550 0.005 0.000 0.329 159 Y C -0.134 175.740 175.900 -0.044 0.000 1.211 159 Y CA 0.103 58.163 58.100 -0.067 0.000 1.512 159 Y CB 0.114 38.516 38.460 -0.097 0.000 1.249 159 Y HN 0.027 nan 8.280 nan 0.000 0.549 160 T N 6.779 120.900 114.554 -0.721 0.000 2.806 160 T HA 0.079 4.431 4.350 0.002 0.000 0.290 160 T C -0.763 173.421 174.700 -0.861 0.000 0.966 160 T CA -0.344 61.413 62.100 -0.571 0.000 1.060 160 T CB 0.033 68.703 68.868 -0.329 0.000 0.927 160 T HN 0.673 nan 8.240 nan 0.000 0.485 161 H N 2.468 121.241 119.070 -0.495 0.000 3.064 161 H HA 0.063 4.619 4.556 0.000 0.000 0.329 161 H C 0.063 175.230 175.328 -0.268 0.000 1.020 161 H CA 0.707 56.577 56.048 -0.298 0.000 1.402 161 H CB 0.409 30.097 29.762 -0.124 0.000 1.379 161 H HN 0.561 nan 8.280 nan 0.000 0.594 162 E N 4.040 123.753 120.200 -0.811 0.000 2.145 162 E HA 0.151 4.502 4.350 0.002 0.000 0.270 162 E C 1.131 177.272 176.600 -0.765 0.000 0.906 162 E CA -0.369 55.675 56.400 -0.593 0.000 0.761 162 E CB 1.830 31.329 29.700 -0.335 0.000 1.116 162 E HN 0.624 nan 8.360 nan 0.000 0.408 163 V N 1.507 121.113 119.914 -0.514 0.000 2.594 163 V HA -0.186 3.936 4.120 0.002 0.000 0.253 163 V C 1.705 177.244 176.094 -0.925 0.000 1.069 163 V CA 1.830 63.877 62.300 -0.421 0.000 1.082 163 V CB -0.842 30.892 31.823 -0.148 0.000 0.680 163 V HN 0.580 nan 8.190 nan 0.000 0.469 164 V N -2.076 117.137 119.914 -1.167 0.000 3.573 164 V HA -0.039 4.082 4.120 0.002 0.000 0.270 164 V C 2.195 177.844 176.094 -0.741 0.000 1.221 164 V CA 1.616 62.945 62.300 -1.617 0.000 1.163 164 V CB -1.541 29.807 31.823 -0.792 0.000 0.847 164 V HN 0.521 nan 8.190 nan 0.000 0.468 165 T N 2.173 116.447 114.554 -0.467 0.000 2.680 165 T HA -0.210 4.142 4.350 0.002 0.000 0.268 165 T C 1.527 176.215 174.700 -0.020 0.000 1.033 165 T CA 2.697 64.697 62.100 -0.168 0.000 1.152 165 T CB -0.390 68.403 68.868 -0.126 0.000 0.859 165 T HN 0.578 nan 8.240 nan 0.000 0.452 166 L N -1.439 119.786 121.223 0.003 0.000 2.664 166 L HA 0.221 4.562 4.340 0.002 0.000 0.233 166 L C 1.768 178.775 176.870 0.227 0.000 1.113 166 L CA -0.299 54.617 54.840 0.127 0.000 0.896 166 L CB -0.101 42.033 42.059 0.125 0.000 1.163 166 L HN 0.246 nan 8.230 nan 0.000 0.497 167 W N 0.095 121.319 121.300 -0.126 0.000 2.387 167 W HA -0.171 4.490 4.660 0.003 0.000 0.272 167 W C 1.471 177.675 176.519 -0.526 0.000 1.224 167 W CA 0.632 57.742 57.345 -0.392 0.000 1.210 167 W CB -0.933 28.112 29.460 -0.692 0.000 1.125 167 W HN 0.239 nan 8.180 nan 0.000 0.572 168 Y N -0.968 119.556 120.300 0.372 0.000 2.531 168 Y HA 0.305 4.855 4.550 0.001 0.000 0.249 168 Y C 1.094 177.206 175.900 0.354 0.000 1.168 168 Y CA -0.904 57.403 58.100 0.346 0.000 1.226 168 Y CB -0.444 38.143 38.460 0.211 0.000 1.177 168 Y HN -0.425 nan 8.280 nan 0.000 0.527 169 R N 2.289 122.969 120.500 0.300 0.000 2.401 169 R HA 0.458 4.799 4.340 0.002 0.000 0.299 169 R C 0.109 176.335 176.300 -0.123 0.000 1.064 169 R CA -0.027 56.135 56.100 0.104 0.000 1.000 169 R CB 0.115 30.432 30.300 0.028 0.000 0.973 169 R HN 0.270 nan 8.270 nan 0.000 0.438 170 A N 7.202 129.827 122.820 -0.325 0.000 2.445 170 A HA 0.226 4.547 4.320 0.002 0.000 0.242 170 A C -1.428 175.760 177.584 -0.660 0.000 1.075 170 A CA -1.006 50.483 52.037 -0.914 0.000 0.777 170 A CB 0.034 18.769 19.000 -0.443 0.000 1.013 170 A HN 0.795 nan 8.150 nan 0.000 0.493 171 P HA -0.229 nan 4.420 nan 0.000 0.218 171 P C 0.966 178.336 177.300 0.116 0.000 1.148 171 P CA 1.657 64.632 63.100 -0.208 0.000 0.822 171 P CB 0.067 31.781 31.700 0.022 0.000 0.784 172 E N 0.452 120.750 120.200 0.164 0.000 2.150 172 E HA -0.121 4.230 4.350 0.002 0.000 0.193 172 E C 2.198 178.870 176.600 0.120 0.000 0.985 172 E CA 0.860 57.447 56.400 0.311 0.000 0.814 172 E CB -1.112 28.796 29.700 0.347 0.000 0.752 172 E HN 0.313 nan 8.360 nan 0.000 0.466 173 I N 1.091 121.639 120.570 -0.037 0.000 2.233 173 I HA -0.217 3.954 4.170 0.002 0.000 0.243 173 I C 2.641 178.742 176.117 -0.026 0.000 1.093 173 I CA 0.824 62.071 61.300 -0.087 0.000 1.380 173 I CB -0.231 37.618 38.000 -0.251 0.000 1.067 173 I HN 0.025 nan 8.210 nan 0.000 0.413 174 L N 0.246 121.444 121.223 -0.043 0.000 2.191 174 L HA -0.168 4.173 4.340 0.002 0.000 0.212 174 L C 2.054 178.940 176.870 0.027 0.000 1.103 174 L CA 1.063 55.883 54.840 -0.033 0.000 0.769 174 L CB -0.323 41.681 42.059 -0.090 0.000 0.908 174 L HN 0.294 nan 8.230 nan 0.000 0.438 175 L N -0.292 120.980 121.223 0.082 0.000 2.612 175 L HA 0.169 4.510 4.340 0.002 0.000 0.230 175 L C 1.261 178.190 176.870 0.098 0.000 1.140 175 L CA 0.372 55.292 54.840 0.132 0.000 0.896 175 L CB -0.283 41.870 42.059 0.155 0.000 1.065 175 L HN 0.457 nan 8.230 nan 0.000 0.447 176 G N -0.370 108.474 108.800 0.073 0.000 2.136 176 G HA2 -0.308 3.653 3.960 0.002 0.000 0.242 176 G HA3 -0.308 3.653 3.960 0.002 0.000 0.242 176 G C 0.313 175.250 174.900 0.060 0.000 0.989 176 G CA 0.037 45.171 45.100 0.057 0.000 0.682 176 G HN 0.370 nan 8.290 nan 0.000 0.522 177 C N 1.067 120.430 119.300 0.104 0.000 2.651 177 C HA 0.512 4.973 4.460 0.002 0.000 0.410 177 C C 2.012 177.054 174.990 0.086 0.000 1.372 177 C CA 0.153 59.247 59.018 0.127 0.000 1.707 177 C CB 0.207 28.081 27.740 0.225 0.000 2.501 177 C HN 0.442 nan 8.230 nan 0.000 0.598 178 K N 4.019 124.351 120.400 -0.113 0.000 2.137 178 K HA 0.022 4.343 4.320 0.002 0.000 0.202 178 K C -0.091 176.094 176.600 -0.692 0.000 1.052 178 K CA 1.491 57.510 56.287 -0.447 0.000 0.961 178 K CB -0.082 31.956 32.500 -0.769 0.000 0.741 178 K HN 0.836 nan 8.250 nan 0.000 0.452 179 Y N 1.391 121.676 120.300 -0.026 0.000 2.726 179 Y HA 0.178 4.729 4.550 0.002 0.000 0.367 179 Y C -0.196 175.652 175.900 -0.087 0.000 1.038 179 Y CA -1.960 56.057 58.100 -0.139 0.000 1.174 179 Y CB -0.627 37.791 38.460 -0.070 0.000 1.265 179 Y HN -0.030 nan 8.280 nan 0.000 0.622 180 Y N -0.815 119.552 120.300 0.113 0.000 2.296 180 Y HA 0.597 5.149 4.550 0.002 0.000 0.343 180 Y C 0.697 176.650 175.900 0.088 0.000 1.292 180 Y CA -1.275 56.885 58.100 0.100 0.000 1.490 180 Y CB 0.321 38.824 38.460 0.072 0.000 1.359 180 Y HN 0.277 nan 8.280 nan 0.000 0.599 181 S N -1.096 114.776 115.700 0.286 0.000 2.768 181 S HA 0.265 4.736 4.470 0.002 0.000 0.300 181 S C 1.012 175.682 174.600 0.117 0.000 1.122 181 S CA -0.222 58.064 58.200 0.144 0.000 0.995 181 S CB 0.748 63.999 63.200 0.085 0.000 1.195 181 S HN 0.940 nan 8.310 nan 0.000 0.547 182 T N -1.930 112.582 114.554 -0.069 0.000 2.946 182 T HA -0.052 4.300 4.350 0.002 0.000 0.271 182 T C 1.834 176.440 174.700 -0.157 0.000 1.104 182 T CA 1.084 62.966 62.100 -0.363 0.000 1.114 182 T CB -1.022 67.329 68.868 -0.861 0.000 0.867 182 T HN 0.915 nan 8.240 nan 0.000 0.513 183 A N 1.836 124.658 122.820 0.003 0.000 2.070 183 A HA 0.071 4.392 4.320 0.002 0.000 0.220 183 A C 2.678 180.352 177.584 0.151 0.000 1.159 183 A CA 1.537 53.628 52.037 0.090 0.000 0.656 183 A CB -1.053 18.000 19.000 0.088 0.000 0.800 183 A HN 0.792 nan 8.150 nan 0.000 0.453 184 V N -1.888 118.105 119.914 0.133 0.000 2.407 184 V HA -0.222 3.899 4.120 0.002 0.000 0.248 184 V C 1.684 177.897 176.094 0.198 0.000 1.055 184 V CA 2.354 64.723 62.300 0.116 0.000 1.049 184 V CB -0.853 30.949 31.823 -0.034 0.000 0.662 184 V HN 0.402 nan 8.190 nan 0.000 0.455 185 D N 0.627 121.154 120.400 0.212 0.000 2.144 185 D HA -0.043 4.598 4.640 0.002 0.000 0.200 185 D C 2.220 178.648 176.300 0.213 0.000 0.978 185 D CA 1.338 55.474 54.000 0.227 0.000 0.833 185 D CB -0.105 40.903 40.800 0.346 0.000 0.961 185 D HN 0.418 nan 8.370 nan 0.000 0.470 186 I N 0.466 121.180 120.570 0.241 0.000 2.252 186 I HA -0.207 3.964 4.170 0.002 0.000 0.245 186 I C 2.374 178.606 176.117 0.191 0.000 1.102 186 I CA 0.694 62.108 61.300 0.190 0.000 1.385 186 I CB -1.061 37.047 38.000 0.180 0.000 1.064 186 I HN 0.267 nan 8.210 nan 0.000 0.414 187 W N 2.290 123.637 121.300 0.079 0.000 2.333 187 W HA -0.229 4.432 4.660 0.001 0.000 0.316 187 W C 2.558 179.152 176.519 0.126 0.000 1.215 187 W CA 1.943 59.340 57.345 0.086 0.000 1.278 187 W CB -0.461 29.041 29.460 0.069 0.000 1.154 187 W HN 0.096 nan 8.180 nan 0.000 0.486 188 S N 1.339 117.286 115.700 0.412 0.000 2.370 188 S HA -0.245 4.227 4.470 0.002 0.000 0.226 188 S C 1.725 176.425 174.600 0.167 0.000 1.033 188 S CA 1.648 60.051 58.200 0.339 0.000 1.011 188 S CB -0.942 62.406 63.200 0.246 0.000 0.852 188 S HN 0.251 nan 8.310 nan 0.000 0.457 189 L N 2.113 123.390 121.223 0.090 0.000 2.093 189 L HA 0.060 4.401 4.340 0.002 0.000 0.208 189 L C 2.253 179.170 176.870 0.078 0.000 1.085 189 L CA 1.840 56.707 54.840 0.045 0.000 0.755 189 L CB -1.361 40.709 42.059 0.018 0.000 0.904 189 L HN 0.308 nan 8.230 nan 0.000 0.435 190 G N -1.383 107.436 108.800 0.030 0.000 2.418 190 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 190 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 190 G C 1.605 176.477 174.900 -0.047 0.000 1.158 190 G CA 1.004 46.106 45.100 0.004 0.000 0.771 190 G HN 0.524 nan 8.290 nan 0.000 0.545 191 C N 0.266 119.513 119.300 -0.089 0.000 2.425 191 C HA 0.079 4.540 4.460 0.002 0.000 0.277 191 C C 2.823 177.882 174.990 0.114 0.000 1.280 191 C CA 0.362 59.352 59.018 -0.047 0.000 1.744 191 C CB -0.907 26.906 27.740 0.122 0.000 1.989 191 C HN 0.475 nan 8.230 nan 0.000 0.491 192 I N 0.010 120.698 120.570 0.197 0.000 2.315 192 I HA -0.167 4.004 4.170 0.002 0.000 0.248 192 I C 2.415 178.644 176.117 0.187 0.000 1.117 192 I CA 1.302 62.704 61.300 0.171 0.000 1.404 192 I CB -0.518 37.508 38.000 0.044 0.000 1.071 192 I HN 0.250 nan 8.210 nan 0.000 0.419 193 F N 2.324 122.272 119.950 -0.004 0.000 2.102 193 F HA -0.226 4.302 4.527 0.002 0.000 0.298 193 F C 2.470 178.237 175.800 -0.056 0.000 1.105 193 F CA 1.354 59.349 58.000 -0.009 0.000 1.239 193 F CB -0.891 38.086 39.000 -0.039 0.000 0.991 193 F HN 0.025 nan 8.300 nan 0.000 0.474 194 A N -0.059 122.625 122.820 -0.227 0.000 1.908 194 A HA -0.263 4.059 4.320 0.002 0.000 0.218 194 A C 2.298 179.738 177.584 -0.241 0.000 1.181 194 A CA 1.862 53.657 52.037 -0.403 0.000 0.627 194 A CB -1.102 17.640 19.000 -0.431 0.000 0.818 194 A HN 0.586 nan 8.150 nan 0.000 0.445 195 E N -0.773 119.365 120.200 -0.103 0.000 2.110 195 E HA -0.167 4.184 4.350 0.002 0.000 0.193 195 E C 2.063 178.662 176.600 -0.003 0.000 0.988 195 E CA 1.237 57.615 56.400 -0.037 0.000 0.804 195 E CB -0.180 29.571 29.700 0.086 0.000 0.745 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N -0.112 119.522 119.600 0.057 0.000 2.132 196 M HA -0.153 4.328 4.480 0.002 0.000 0.263 196 M C 2.267 178.588 176.300 0.036 0.000 1.065 196 M CA 0.976 56.332 55.300 0.094 0.000 1.122 196 M CB 0.041 32.769 32.600 0.213 0.000 1.365 196 M HN 0.093 nan 8.290 nan 0.000 0.411 197 V N 0.069 119.970 119.914 -0.023 0.000 2.307 197 V HA -0.210 3.912 4.120 0.002 0.000 0.245 197 V C 2.534 178.564 176.094 -0.107 0.000 1.045 197 V CA 2.319 64.571 62.300 -0.079 0.000 1.024 197 V CB -1.104 30.588 31.823 -0.218 0.000 0.651 197 V HN 0.622 nan 8.190 nan 0.000 0.449 198 T N -3.078 111.389 114.554 -0.145 0.000 3.067 198 T HA 0.034 4.385 4.350 0.002 0.000 0.257 198 T C 1.084 175.720 174.700 -0.107 0.000 1.105 198 T CA 0.293 62.307 62.100 -0.144 0.000 1.104 198 T CB -0.099 68.651 68.868 -0.197 0.000 0.925 198 T HN 0.489 nan 8.240 nan 0.000 0.498 199 R N -0.102 120.350 120.500 -0.080 0.000 3.774 199 R HA -0.109 4.232 4.340 0.002 0.000 0.320 199 R C 0.007 176.273 176.300 -0.056 0.000 1.175 199 R CA 0.694 56.760 56.100 -0.055 0.000 0.849 199 R CB -1.924 28.341 30.300 -0.058 0.000 1.365 199 R HN 0.562 nan 8.270 nan 0.000 0.502 200 R N 0.027 120.478 120.500 -0.082 0.000 2.604 200 R HA 0.580 4.921 4.340 0.002 0.000 0.270 200 R C -0.986 175.228 176.300 -0.144 0.000 1.052 200 R CA 0.050 56.089 56.100 -0.103 0.000 0.902 200 R CB 1.629 31.845 30.300 -0.140 0.000 1.233 200 R HN 0.150 nan 8.270 nan 0.000 0.455 201 A N 3.120 125.844 122.820 -0.161 0.000 2.531 201 A HA 0.046 4.367 4.320 0.002 0.000 0.236 201 A C 0.813 178.150 177.584 -0.410 0.000 1.062 201 A CA -0.191 51.697 52.037 -0.247 0.000 0.760 201 A CB 0.328 19.032 19.000 -0.494 0.000 0.995 201 A HN 0.726 nan 8.150 nan 0.000 0.501 202 L N 1.555 122.494 121.223 -0.474 0.000 2.068 202 L HA 0.212 4.553 4.340 0.002 0.000 0.204 202 L C 0.057 176.408 176.870 -0.864 0.000 1.076 202 L CA 1.804 56.191 54.840 -0.755 0.000 0.753 202 L CB -0.260 41.212 42.059 -0.980 0.000 0.910 202 L HN 0.592 nan 8.230 nan 0.000 0.439 203 F N 1.294 121.024 119.950 -0.365 0.000 2.564 203 F HA 0.402 4.930 4.527 0.001 0.000 0.361 203 F C -2.156 173.258 175.800 -0.644 0.000 1.161 203 F CA -2.831 54.952 58.000 -0.362 0.000 1.198 203 F CB 0.384 39.288 39.000 -0.161 0.000 1.424 203 F HN 0.014 nan 8.300 nan 0.000 0.517 204 P HA 0.177 nan 4.420 nan 0.000 0.231 204 P C 0.421 177.335 177.300 -0.642 0.000 1.811 204 P CA 0.252 62.373 63.100 -1.632 0.000 1.051 204 P CB 0.566 31.347 31.700 -1.532 0.000 1.951 205 G N 2.157 110.813 108.800 -0.240 0.000 2.420 205 G HA2 0.268 4.229 3.960 0.002 0.000 0.284 205 G HA3 0.268 4.229 3.960 0.002 0.000 0.284 205 G C 0.474 175.546 174.900 0.287 0.000 1.177 205 G CA -0.493 44.634 45.100 0.044 0.000 0.841 205 G HN 0.305 nan 8.290 nan 0.000 0.527 206 D N -1.450 119.057 120.400 0.179 0.000 2.395 206 D HA 0.110 4.751 4.640 0.002 0.000 0.213 206 D C 0.715 177.082 176.300 0.112 0.000 1.110 206 D CA 0.191 54.313 54.000 0.203 0.000 0.835 206 D CB 0.262 41.164 40.800 0.170 0.000 0.965 206 D HN 0.435 nan 8.370 nan 0.000 0.505 207 S N -1.665 114.067 115.700 0.053 0.000 2.565 207 S HA 0.299 4.770 4.470 0.002 0.000 0.269 207 S C 0.513 175.083 174.600 -0.050 0.000 1.153 207 S CA -0.767 57.432 58.200 -0.003 0.000 0.835 207 S CB 1.933 65.109 63.200 -0.040 0.000 1.122 207 S HN -0.144 nan 8.310 nan 0.000 0.462 208 E N -0.084 120.076 120.200 -0.067 0.000 2.085 208 E HA -0.144 4.207 4.350 0.002 0.000 0.194 208 E C 1.512 177.975 176.600 -0.229 0.000 0.994 208 E CA 1.518 57.853 56.400 -0.109 0.000 0.801 208 E CB -0.208 29.443 29.700 -0.081 0.000 0.743 208 E HN 0.599 nan 8.360 nan 0.000 0.453 209 I N 1.221 121.616 120.570 -0.292 0.000 2.353 209 I HA -0.203 3.968 4.170 0.002 0.000 0.248 209 I C 1.837 177.552 176.117 -0.669 0.000 1.119 209 I CA 1.415 62.370 61.300 -0.574 0.000 1.417 209 I CB -0.096 37.569 38.000 -0.559 0.000 1.078 209 I HN -0.004 nan 8.210 nan 0.000 0.421 210 D N -0.685 119.504 120.400 -0.351 0.000 2.144 210 D HA -0.265 4.377 4.640 0.002 0.000 0.200 210 D C 2.141 178.322 176.300 -0.197 0.000 0.978 210 D CA 1.112 54.984 54.000 -0.212 0.000 0.833 210 D CB -0.013 40.735 40.800 -0.087 0.000 0.961 210 D HN 0.293 nan 8.370 nan 0.000 0.470 211 Q N -0.204 119.486 119.800 -0.185 0.000 2.050 211 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 211 Q C 2.034 177.861 176.000 -0.287 0.000 0.980 211 Q CA 1.142 56.853 55.803 -0.154 0.000 0.840 211 Q CB -0.658 28.036 28.738 -0.074 0.000 0.898 211 Q HN 0.393 nan 8.270 nan 0.000 0.424 212 L N -0.507 120.468 121.223 -0.414 0.000 2.012 212 L HA -0.125 4.216 4.340 0.002 0.000 0.210 212 L C 1.947 178.352 176.870 -0.776 0.000 1.073 212 L CA 1.736 56.178 54.840 -0.664 0.000 0.748 212 L CB -0.713 40.879 42.059 -0.779 0.000 0.891 212 L HN 0.255 nan 8.230 nan 0.000 0.431 213 F N 0.032 119.555 119.950 -0.711 0.000 2.216 213 F HA -0.110 4.418 4.527 0.002 0.000 0.300 213 F C 2.663 178.100 175.800 -0.604 0.000 1.085 213 F CA 1.010 58.657 58.000 -0.588 0.000 1.326 213 F CB -1.046 37.804 39.000 -0.250 0.000 1.027 213 F HN 0.140 nan 8.300 nan 0.000 0.497 214 R N 0.050 120.398 120.500 -0.253 0.000 2.092 214 R HA -0.110 4.231 4.340 0.002 0.000 0.231 214 R C 2.292 178.416 176.300 -0.294 0.000 1.119 214 R CA 1.249 57.210 56.100 -0.232 0.000 0.970 214 R CB -0.433 29.799 30.300 -0.113 0.000 0.864 214 R HN 0.253 nan 8.270 nan 0.000 0.440 215 I N 0.053 120.323 120.570 -0.499 0.000 2.179 215 I HA -0.281 3.890 4.170 0.002 0.000 0.242 215 I C 1.818 177.921 176.117 -0.024 0.000 1.088 215 I CA 1.149 62.027 61.300 -0.704 0.000 1.357 215 I CB -0.275 37.449 38.000 -0.459 0.000 1.051 215 I HN 0.053 nan 8.210 nan 0.000 0.409 216 F N 1.444 121.325 119.950 -0.115 0.000 2.126 216 F HA -0.181 4.348 4.527 0.003 0.000 0.299 216 F C 2.682 178.395 175.800 -0.146 0.000 1.096 216 F CA 1.287 59.300 58.000 0.022 0.000 1.255 216 F CB -1.240 37.816 39.000 0.094 0.000 0.997 216 F HN 0.031 nan 8.300 nan 0.000 0.479 217 R N -0.814 119.444 120.500 -0.403 0.000 2.096 217 R HA -0.120 4.221 4.340 0.002 0.000 0.235 217 R C 2.100 178.311 176.300 -0.148 0.000 1.127 217 R CA 1.897 57.608 56.100 -0.649 0.000 0.968 217 R CB -0.730 29.088 30.300 -0.804 0.000 0.861 217 R HN 0.203 nan 8.270 nan 0.000 0.440 218 T N 0.641 115.197 114.554 0.004 0.000 2.866 218 T HA 0.103 4.454 4.350 0.002 0.000 0.250 218 T C 1.598 176.410 174.700 0.186 0.000 1.033 218 T CA 0.696 62.870 62.100 0.123 0.000 1.145 218 T CB 0.129 69.175 68.868 0.297 0.000 0.866 218 T HN 0.086 nan 8.240 nan 0.000 0.434 219 L N 0.605 121.972 121.223 0.239 0.000 2.567 219 L HA 0.352 4.694 4.340 0.002 0.000 0.225 219 L C 1.146 178.234 176.870 0.363 0.000 1.119 219 L CA -0.211 54.789 54.840 0.268 0.000 0.871 219 L CB -0.605 41.528 42.059 0.123 0.000 1.036 219 L HN 0.431 nan 8.230 nan 0.000 0.459 220 G N 0.197 109.198 108.800 0.336 0.000 2.719 220 G HA2 -0.192 3.769 3.960 0.002 0.000 0.686 220 G HA3 -0.192 3.769 3.960 0.002 0.000 0.686 220 G C -0.260 174.775 174.900 0.226 0.000 1.201 220 G CA -0.870 44.410 45.100 0.299 0.000 0.768 220 G HN -0.058 nan 8.290 nan 0.000 0.629 221 T N 5.055 119.650 114.554 0.069 0.000 2.817 221 T HA 0.451 4.802 4.350 0.002 0.000 0.295 221 T C -1.131 173.340 174.700 -0.382 0.000 0.958 221 T CA 0.269 62.136 62.100 -0.389 0.000 1.157 221 T CB 0.969 69.719 68.868 -0.195 0.000 0.898 221 T HN 0.655 nan 8.240 nan 0.000 0.536 222 P HA 0.227 nan 4.420 nan 0.000 0.269 222 P C -0.912 176.255 177.300 -0.222 0.000 1.209 222 P CA -0.264 62.543 63.100 -0.489 0.000 0.776 222 P CB 0.746 31.991 31.700 -0.758 0.000 0.876 223 D N -0.297 120.037 120.400 -0.109 0.000 2.652 223 D HA 0.164 4.805 4.640 0.002 0.000 0.285 223 D C 0.772 177.029 176.300 -0.072 0.000 1.173 223 D CA -0.628 53.314 54.000 -0.097 0.000 0.981 223 D CB 0.135 40.908 40.800 -0.045 0.000 1.440 223 D HN 0.096 nan 8.370 nan 0.000 0.485 224 E N -0.358 119.786 120.200 -0.094 0.000 2.265 224 E HA -0.065 4.286 4.350 0.002 0.000 0.196 224 E C 1.982 178.588 176.600 0.008 0.000 0.996 224 E CA 0.585 56.948 56.400 -0.062 0.000 0.832 224 E CB -0.163 29.489 29.700 -0.079 0.000 0.756 224 E HN 0.366 nan 8.360 nan 0.000 0.491 225 V N 1.138 121.062 119.914 0.016 0.000 2.261 225 V HA -0.213 3.908 4.120 0.002 0.000 0.246 225 V C 2.577 178.711 176.094 0.067 0.000 1.047 225 V CA 1.943 64.263 62.300 0.035 0.000 1.015 225 V CB -0.621 31.220 31.823 0.031 0.000 0.642 225 V HN 0.256 nan 8.190 nan 0.000 0.446 226 V N -4.944 115.031 119.914 0.102 0.000 3.174 226 V HA 0.106 4.228 4.120 0.002 0.000 0.254 226 V C 0.758 176.989 176.094 0.228 0.000 1.120 226 V CA 0.324 62.712 62.300 0.147 0.000 1.114 226 V CB 0.118 32.060 31.823 0.199 0.000 0.756 226 V HN 0.587 nan 8.190 nan 0.000 0.467 227 W N 2.507 123.801 121.300 -0.010 0.000 2.387 227 W HA 0.616 5.277 4.660 0.001 0.000 0.285 227 W C -3.373 173.119 176.519 -0.046 0.000 1.011 227 W CA -3.387 53.952 57.345 -0.009 0.000 1.576 227 W CB 0.812 30.253 29.460 -0.032 0.000 1.540 227 W HN 0.108 nan 8.180 nan 0.000 0.383 228 P HA 0.202 nan 4.420 nan 0.000 0.262 228 P C 0.880 178.210 177.300 0.050 0.000 1.182 228 P CA 2.514 65.678 63.100 0.106 0.000 0.761 228 P CB 0.750 32.511 31.700 0.101 0.000 0.795 229 G N 1.945 110.679 108.800 -0.109 0.000 2.195 229 G HA2 -0.316 3.645 3.960 0.002 0.000 0.246 229 G HA3 -0.316 3.645 3.960 0.002 0.000 0.246 229 G C 1.043 175.692 174.900 -0.418 0.000 0.984 229 G CA 0.170 45.162 45.100 -0.180 0.000 0.633 229 G HN 0.510 nan 8.290 nan 0.000 0.525 230 V N 1.912 121.401 119.914 -0.709 0.000 2.392 230 V HA -0.127 3.994 4.120 0.002 0.000 0.249 230 V C 3.021 178.563 176.094 -0.920 0.000 1.059 230 V CA 3.905 65.553 62.300 -1.087 0.000 1.051 230 V CB -0.569 30.492 31.823 -1.271 0.000 0.658 230 V HN 1.132 nan 8.190 nan 0.000 0.455 231 T N -1.931 112.060 114.554 -0.938 0.000 3.113 231 T HA -0.066 4.285 4.350 0.002 0.000 0.263 231 T C 1.466 175.835 174.700 -0.551 0.000 1.143 231 T CA 1.224 62.570 62.100 -1.256 0.000 1.090 231 T CB -0.422 67.978 68.868 -0.781 0.000 0.922 231 T HN 0.720 nan 8.240 nan 0.000 0.521 232 S N -0.110 115.376 115.700 -0.357 0.000 2.539 232 S HA 0.407 4.879 4.470 0.002 0.000 0.221 232 S C 0.605 175.143 174.600 -0.104 0.000 0.987 232 S CA -0.771 57.330 58.200 -0.164 0.000 0.929 232 S CB -0.503 62.621 63.200 -0.127 0.000 0.832 232 S HN 0.428 nan 8.310 nan 0.000 0.492 233 M N 2.006 121.524 119.600 -0.136 0.000 2.248 233 M HA 0.219 4.700 4.480 0.002 0.000 0.337 233 M C -1.552 174.764 176.300 0.027 0.000 1.121 233 M CA -1.728 53.539 55.300 -0.054 0.000 1.155 233 M CB 0.027 32.567 32.600 -0.100 0.000 1.514 233 M HN -0.061 nan 8.290 nan 0.000 0.452 234 P HA -0.235 nan 4.420 nan 0.000 0.219 234 P C 0.178 177.506 177.300 0.046 0.000 1.161 234 P CA 1.597 64.717 63.100 0.034 0.000 0.909 234 P CB 0.112 31.829 31.700 0.030 0.000 0.793 235 D N -3.670 116.776 120.400 0.077 0.000 2.368 235 D HA 0.037 4.679 4.640 0.002 0.000 0.218 235 D C 0.276 176.648 176.300 0.120 0.000 1.112 235 D CA -0.237 53.815 54.000 0.087 0.000 0.834 235 D CB -0.506 40.354 40.800 0.101 0.000 0.953 235 D HN 0.238 nan 8.370 nan 0.000 0.505 236 Y N 2.236 122.532 120.300 -0.008 0.000 2.411 236 Y HA 0.135 4.686 4.550 0.002 0.000 0.333 236 Y C -0.029 175.611 175.900 -0.433 0.000 1.186 236 Y CA 0.060 58.102 58.100 -0.097 0.000 1.381 236 Y CB 0.538 38.935 38.460 -0.104 0.000 1.273 236 Y HN -0.371 nan 8.280 nan 0.000 0.546 237 K N 7.415 126.596 120.400 -2.032 0.000 2.471 237 K HA 0.254 4.576 4.320 0.002 0.000 0.252 237 K C -2.405 173.309 176.600 -1.478 0.000 0.938 237 K CA -1.910 53.512 56.287 -1.441 0.000 0.796 237 K CB 1.723 33.523 32.500 -1.167 0.000 1.161 237 K HN 0.384 nan 8.250 nan 0.000 0.425 238 P HA -0.159 nan 4.420 nan 0.000 0.221 238 P C 0.938 178.081 177.300 -0.261 0.000 1.145 238 P CA 1.176 64.106 63.100 -0.284 0.000 0.795 238 P CB 0.298 31.948 31.700 -0.084 0.000 0.775 239 S N -2.537 112.982 115.700 -0.303 0.000 2.607 239 S HA -0.002 4.469 4.470 0.002 0.000 0.224 239 S C 0.572 175.155 174.600 -0.028 0.000 0.969 239 S CA -0.156 57.957 58.200 -0.145 0.000 0.927 239 S CB -1.127 62.012 63.200 -0.102 0.000 0.772 239 S HN -0.131 nan 8.310 nan 0.000 0.533 240 F N 3.556 123.428 119.950 -0.130 0.000 2.607 240 F HA 0.342 4.870 4.527 0.002 0.000 0.374 240 F C -1.930 173.739 175.800 -0.218 0.000 1.104 240 F CA -2.633 55.328 58.000 -0.065 0.000 1.296 240 F CB -0.767 38.260 39.000 0.044 0.000 1.085 240 F HN 0.052 nan 8.300 nan 0.000 0.584 241 P HA 0.078 nan 4.420 nan 0.000 0.269 241 P C -0.981 175.995 177.300 -0.539 0.000 1.215 241 P CA -0.189 62.547 63.100 -0.606 0.000 0.780 241 P CB 0.464 31.422 31.700 -1.238 0.000 0.898 242 K N 2.226 122.349 120.400 -0.461 0.000 2.299 242 K HA 0.237 4.558 4.320 0.002 0.000 0.268 242 K C -0.681 175.773 176.600 -0.243 0.000 1.075 242 K CA -0.275 55.864 56.287 -0.246 0.000 0.936 242 K CB 0.683 33.101 32.500 -0.137 0.000 1.228 242 K HN 0.475 nan 8.250 nan 0.000 0.454 243 W N 1.541 122.820 121.300 -0.035 0.000 2.417 243 W HA 0.402 5.063 4.660 0.002 0.000 0.317 243 W C 0.229 176.760 176.519 0.020 0.000 1.121 243 W CA -1.054 56.292 57.345 0.001 0.000 1.208 243 W CB 1.476 30.956 29.460 0.033 0.000 1.253 243 W HN 0.476 nan 8.180 nan 0.000 0.533 244 A N 3.828 126.801 122.820 0.255 0.000 2.327 244 A HA 0.407 4.728 4.320 0.002 0.000 0.283 244 A C 0.303 178.002 177.584 0.192 0.000 1.127 244 A CA -0.651 51.490 52.037 0.173 0.000 0.810 244 A CB 0.416 19.487 19.000 0.120 0.000 1.066 244 A HN 0.690 nan 8.150 nan 0.000 0.492 245 R N 1.504 122.109 120.500 0.176 0.000 2.538 245 R HA 0.050 4.391 4.340 0.002 0.000 0.282 245 R C 0.577 176.964 176.300 0.146 0.000 1.009 245 R CA 0.263 56.472 56.100 0.181 0.000 1.063 245 R CB 0.333 30.744 30.300 0.184 0.000 0.945 245 R HN 0.911 nan 8.270 nan 0.000 0.414 246 Q N 2.846 122.727 119.800 0.135 0.000 2.256 246 Q HA 0.079 4.421 4.340 0.002 0.000 0.232 246 Q C -0.646 175.417 176.000 0.105 0.000 0.965 246 Q CA -0.852 55.010 55.803 0.098 0.000 0.908 246 Q CB 0.733 29.507 28.738 0.061 0.000 1.209 246 Q HN 0.486 nan 8.270 nan 0.000 0.489 247 D N 0.807 121.252 120.400 0.074 0.000 2.472 247 D HA -0.094 4.547 4.640 0.002 0.000 0.248 247 D C -0.063 176.290 176.300 0.088 0.000 1.174 247 D CA 0.169 54.217 54.000 0.081 0.000 0.883 247 D CB 0.266 41.091 40.800 0.042 0.000 1.149 247 D HN 0.623 nan 8.370 nan 0.000 0.488 248 F N 2.790 122.726 119.950 -0.024 0.000 2.333 248 F HA -0.188 4.341 4.527 0.002 0.000 0.300 248 F C 2.485 178.238 175.800 -0.078 0.000 1.083 248 F CA 1.379 59.346 58.000 -0.054 0.000 1.395 248 F CB -0.004 38.962 39.000 -0.058 0.000 1.056 248 F HN 0.423 nan 8.300 nan 0.000 0.529 249 S N -0.919 114.793 115.700 0.021 0.000 2.507 249 S HA -0.182 4.290 4.470 0.002 0.000 0.235 249 S C 1.953 176.470 174.600 -0.138 0.000 0.988 249 S CA 0.827 58.994 58.200 -0.055 0.000 0.944 249 S CB -0.544 62.653 63.200 -0.005 0.000 0.762 249 S HN 0.527 nan 8.310 nan 0.000 0.526 250 K N 0.989 121.296 120.400 -0.154 0.000 2.305 250 K HA 0.109 4.430 4.320 0.002 0.000 0.199 250 K C 1.575 178.023 176.600 -0.254 0.000 1.047 250 K CA 0.674 56.865 56.287 -0.161 0.000 0.976 250 K CB -0.039 32.397 32.500 -0.106 0.000 0.765 250 K HN 0.331 nan 8.250 nan 0.000 0.474 251 V N 0.872 120.541 119.914 -0.409 0.000 2.323 251 V HA -0.132 3.990 4.120 0.002 0.000 0.244 251 V C 1.560 177.357 176.094 -0.495 0.000 1.041 251 V CA 1.523 63.503 62.300 -0.534 0.000 1.025 251 V CB 0.269 31.548 31.823 -0.906 0.000 0.656 251 V HN 0.327 nan 8.190 nan 0.000 0.451 252 V N -2.155 117.461 119.914 -0.497 0.000 2.778 252 V HA 0.444 4.566 4.120 0.002 0.000 0.356 252 V C -2.395 173.531 176.094 -0.281 0.000 1.283 252 V CA -1.724 60.335 62.300 -0.402 0.000 1.247 252 V CB 0.027 31.556 31.823 -0.489 0.000 1.408 252 V HN 0.330 nan 8.190 nan 0.000 0.620 253 P HA 0.294 nan 4.420 nan 0.000 0.269 253 P C -2.240 174.980 177.300 -0.134 0.000 1.209 253 P CA -0.718 62.290 63.100 -0.152 0.000 0.776 253 P CB 0.895 32.520 31.700 -0.126 0.000 0.876 254 P HA 0.200 nan 4.420 nan 0.000 0.250 254 P C 0.033 177.297 177.300 -0.060 0.000 1.808 254 P CA -0.571 62.486 63.100 -0.072 0.000 1.117 254 P CB 0.028 31.699 31.700 -0.049 0.000 1.602 255 L N 2.408 123.575 121.223 -0.094 0.000 2.525 255 L HA 0.028 4.369 4.340 0.002 0.000 0.278 255 L C 0.414 177.265 176.870 -0.032 0.000 1.218 255 L CA 0.344 55.139 54.840 -0.074 0.000 0.878 255 L CB -0.142 41.807 42.059 -0.184 0.000 1.127 255 L HN 0.098 nan 8.230 nan 0.000 0.492 256 D N 1.757 122.177 120.400 0.032 0.000 2.360 256 D HA 0.023 4.664 4.640 0.002 0.000 0.242 256 D C 0.803 177.128 176.300 0.042 0.000 1.184 256 D CA -0.149 53.882 54.000 0.051 0.000 0.930 256 D CB 0.447 41.305 40.800 0.098 0.000 1.161 256 D HN 0.641 nan 8.370 nan 0.000 0.447 257 E N -0.168 120.062 120.200 0.050 0.000 2.160 257 E HA -0.231 4.120 4.350 0.002 0.000 0.195 257 E C 0.999 177.644 176.600 0.075 0.000 0.991 257 E CA 1.485 57.916 56.400 0.051 0.000 0.810 257 E CB -0.227 29.503 29.700 0.049 0.000 0.742 257 E HN 0.483 nan 8.360 nan 0.000 0.466 258 D N -0.753 119.726 120.400 0.133 0.000 2.097 258 D HA -0.108 4.533 4.640 0.002 0.000 0.195 258 D C 1.821 178.145 176.300 0.039 0.000 0.989 258 D CA 1.514 55.656 54.000 0.237 0.000 0.827 258 D CB -0.595 40.423 40.800 0.364 0.000 0.966 258 D HN 0.390 nan 8.370 nan 0.000 0.456 259 G N 0.801 109.514 108.800 -0.146 0.000 2.404 259 G HA2 -0.252 3.709 3.960 0.002 0.000 0.215 259 G HA3 -0.252 3.709 3.960 0.002 0.000 0.215 259 G C 1.731 176.425 174.900 -0.343 0.000 1.174 259 G CA 0.309 45.003 45.100 -0.676 0.000 0.780 259 G HN 0.218 nan 8.290 nan 0.000 0.537 260 R N 0.328 120.738 120.500 -0.151 0.000 2.096 260 R HA -0.052 4.289 4.340 0.002 0.000 0.235 260 R C 2.892 179.182 176.300 -0.017 0.000 1.127 260 R CA 1.357 57.459 56.100 0.003 0.000 0.968 260 R CB -0.494 29.867 30.300 0.101 0.000 0.861 260 R HN 0.411 nan 8.270 nan 0.000 0.440 261 S N 1.086 116.755 115.700 -0.051 0.000 2.356 261 S HA -0.142 4.330 4.470 0.002 0.000 0.223 261 S C 1.927 176.434 174.600 -0.155 0.000 1.032 261 S CA 1.183 59.358 58.200 -0.041 0.000 1.005 261 S CB -0.186 63.103 63.200 0.149 0.000 0.867 261 S HN 0.246 nan 8.310 nan 0.000 0.449 262 L N 1.391 122.374 121.223 -0.400 0.000 2.017 262 L HA 0.054 4.395 4.340 0.002 0.000 0.208 262 L C 2.208 178.931 176.870 -0.245 0.000 1.073 262 L CA 1.844 56.328 54.840 -0.593 0.000 0.745 262 L CB -1.019 40.502 42.059 -0.896 0.000 0.894 262 L HN 0.462 nan 8.230 nan 0.000 0.432 263 L N -0.383 120.768 121.223 -0.119 0.000 2.042 263 L HA -0.205 4.136 4.340 0.002 0.000 0.210 263 L C 2.774 179.564 176.870 -0.133 0.000 1.076 263 L CA 2.231 57.052 54.840 -0.032 0.000 0.749 263 L CB -0.972 41.044 42.059 -0.072 0.000 0.893 263 L HN 0.621 nan 8.230 nan 0.000 0.432 264 S N -1.455 114.080 115.700 -0.275 0.000 2.383 264 S HA -0.275 4.196 4.470 0.002 0.000 0.229 264 S C 1.860 176.047 174.600 -0.689 0.000 1.030 264 S CA 1.394 59.220 58.200 -0.624 0.000 1.002 264 S CB -0.757 61.906 63.200 -0.896 0.000 0.829 264 S HN 0.691 nan 8.310 nan 0.000 0.467 265 Q N 0.269 119.767 119.800 -0.503 0.000 2.230 265 Q HA 0.167 4.508 4.340 0.002 0.000 0.202 265 Q C 2.128 177.965 176.000 -0.272 0.000 0.963 265 Q CA 1.109 56.625 55.803 -0.478 0.000 0.866 265 Q CB -0.308 28.369 28.738 -0.102 0.000 0.931 265 Q HN 0.645 nan 8.270 nan 0.000 0.452 266 M N -0.148 119.334 119.600 -0.196 0.000 2.492 266 M HA -0.019 4.462 4.480 0.002 0.000 0.262 266 M C 1.174 177.392 176.300 -0.136 0.000 1.090 266 M CA 0.910 56.155 55.300 -0.091 0.000 1.110 266 M CB 0.366 32.934 32.600 -0.053 0.000 1.407 266 M HN 0.124 nan 8.290 nan 0.000 0.470 267 L N -0.882 120.180 121.223 -0.269 0.000 2.818 267 L HA 0.169 4.510 4.340 0.002 0.000 0.243 267 L C 0.070 176.892 176.870 -0.080 0.000 1.185 267 L CA -0.464 54.174 54.840 -0.337 0.000 0.988 267 L CB -0.409 41.386 42.059 -0.440 0.000 1.292 267 L HN 0.156 nan 8.230 nan 0.000 0.519 268 H N -0.619 118.447 119.070 -0.005 0.000 2.928 268 H HA -0.039 4.518 4.556 0.002 0.000 0.338 268 H C 0.591 175.927 175.328 0.014 0.000 1.047 268 H CA 0.472 56.511 56.048 -0.015 0.000 1.435 268 H CB 0.788 30.538 29.762 -0.020 0.000 1.428 268 H HN 0.027 nan 8.280 nan 0.000 0.590 269 Y N 0.622 120.982 120.300 0.099 0.000 2.145 269 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 269 Y C 1.424 176.739 175.900 -0.976 0.000 1.145 269 Y CA 1.412 59.335 58.100 -0.294 0.000 1.148 269 Y CB -0.063 38.349 38.460 -0.079 0.000 0.981 269 Y HN 0.569 nan 8.280 nan 0.000 0.507 270 D N 0.609 120.680 120.400 -0.548 0.000 2.363 270 D HA 0.012 4.654 4.640 0.002 0.000 0.263 270 D C -1.947 174.157 176.300 -0.328 0.000 1.258 270 D CA -1.734 51.859 54.000 -0.677 0.000 0.907 270 D CB 1.153 41.809 40.800 -0.240 0.000 1.107 270 D HN 0.052 nan 8.370 nan 0.000 0.495 271 P HA -0.111 nan 4.420 nan 0.000 0.218 271 P C 0.516 177.816 177.300 0.001 0.000 1.146 271 P CA 1.189 64.249 63.100 -0.067 0.000 0.813 271 P CB 0.196 31.907 31.700 0.018 0.000 0.778 272 N N -1.323 117.375 118.700 -0.002 0.000 2.457 272 N HA -0.049 4.692 4.740 0.002 0.000 0.180 272 N C 1.401 176.917 175.510 0.009 0.000 1.050 272 N CA 0.426 53.489 53.050 0.021 0.000 0.906 272 N CB 0.041 38.550 38.487 0.036 0.000 0.968 272 N HN 0.021 nan 8.380 nan 0.000 0.445 273 K N 0.677 121.065 120.400 -0.021 0.000 2.334 273 K HA 0.097 4.418 4.320 0.002 0.000 0.195 273 K C 0.487 177.133 176.600 0.077 0.000 1.045 273 K CA -0.018 56.243 56.287 -0.044 0.000 1.004 273 K CB 0.194 32.572 32.500 -0.202 0.000 0.837 273 K HN 0.103 nan 8.250 nan 0.000 0.510 274 R N 1.761 122.332 120.500 0.119 0.000 2.585 274 R HA 0.055 4.396 4.340 0.002 0.000 0.275 274 R C 0.170 176.561 176.300 0.152 0.000 1.018 274 R CA -0.004 56.210 56.100 0.191 0.000 1.072 274 R CB 0.106 30.496 30.300 0.149 0.000 0.953 274 R HN 0.065 nan 8.270 nan 0.000 0.419 275 I N 3.392 124.054 120.570 0.153 0.000 2.752 275 I HA -0.077 4.094 4.170 0.002 0.000 0.287 275 I C 0.330 176.517 176.117 0.117 0.000 1.188 275 I CA 0.481 61.857 61.300 0.127 0.000 1.427 275 I CB 0.757 38.826 38.000 0.115 0.000 1.365 275 I HN 0.818 nan 8.210 nan 0.000 0.585 276 S N 5.741 121.508 115.700 0.112 0.000 2.632 276 S HA 0.433 4.904 4.470 0.002 0.000 0.267 276 S C 1.005 175.676 174.600 0.119 0.000 1.276 276 S CA -0.212 58.059 58.200 0.119 0.000 0.998 276 S CB 1.682 64.942 63.200 0.100 0.000 0.953 276 S HN 0.802 nan 8.310 nan 0.000 0.547 277 A N 1.533 124.433 122.820 0.132 0.000 1.877 277 A HA -0.095 4.226 4.320 0.002 0.000 0.216 277 A C 2.113 179.716 177.584 0.031 0.000 1.186 277 A CA 2.035 54.111 52.037 0.065 0.000 0.620 277 A CB -1.109 17.904 19.000 0.022 0.000 0.822 277 A HN 0.888 nan 8.150 nan 0.000 0.443 278 K N 0.124 120.551 120.400 0.046 0.000 2.032 278 K HA -0.075 4.246 4.320 0.002 0.000 0.209 278 K C 1.980 178.620 176.600 0.066 0.000 1.048 278 K CA 1.858 58.166 56.287 0.036 0.000 0.927 278 K CB -0.564 31.962 32.500 0.044 0.000 0.712 278 K HN 0.352 nan 8.250 nan 0.000 0.441 279 A N 0.185 123.059 122.820 0.091 0.000 1.929 279 A HA 0.046 4.367 4.320 0.002 0.000 0.216 279 A C 2.317 180.007 177.584 0.176 0.000 1.176 279 A CA 1.696 53.805 52.037 0.121 0.000 0.628 279 A CB -0.901 18.168 19.000 0.115 0.000 0.816 279 A HN 0.415 nan 8.150 nan 0.000 0.444 280 A N 0.049 122.974 122.820 0.174 0.000 1.940 280 A HA -0.074 4.247 4.320 0.002 0.000 0.219 280 A C 2.075 179.891 177.584 0.388 0.000 1.176 280 A CA 1.471 53.665 52.037 0.260 0.000 0.631 280 A CB -0.641 18.473 19.000 0.190 0.000 0.814 280 A HN 0.486 nan 8.150 nan 0.000 0.446 281 L N -1.058 120.276 121.223 0.185 0.000 2.187 281 L HA -0.183 4.158 4.340 0.002 0.000 0.213 281 L C 2.666 179.765 176.870 0.382 0.000 1.100 281 L CA 0.967 55.884 54.840 0.129 0.000 0.765 281 L CB -0.359 41.638 42.059 -0.103 0.000 0.904 281 L HN 0.439 nan 8.230 nan 0.000 0.437 282 A N -2.343 120.663 122.820 0.311 0.000 2.275 282 A HA -0.032 4.289 4.320 0.002 0.000 0.212 282 A C 0.922 178.684 177.584 0.296 0.000 1.201 282 A CA -0.168 52.032 52.037 0.270 0.000 0.843 282 A CB -0.578 18.522 19.000 0.167 0.000 0.873 282 A HN 0.306 nan 8.150 nan 0.000 0.492 283 H N 0.687 119.947 119.070 0.317 0.000 2.815 283 H HA 0.088 4.645 4.556 0.002 0.000 0.350 283 H C -1.778 173.667 175.328 0.194 0.000 1.080 283 H CA -1.072 55.111 56.048 0.225 0.000 1.433 283 H CB 1.109 30.991 29.762 0.200 0.000 1.432 283 H HN -0.004 nan 8.280 nan 0.000 0.592 284 P HA -0.183 nan 4.420 nan 0.000 0.220 284 P C 1.333 178.729 177.300 0.161 0.000 1.144 284 P CA 0.893 63.995 63.100 0.002 0.000 0.800 284 P CB -0.188 31.435 31.700 -0.127 0.000 0.772 285 F N -0.628 119.423 119.950 0.168 0.000 2.202 285 F HA -0.142 4.386 4.527 0.002 0.000 0.301 285 F C 1.291 176.901 175.800 -0.317 0.000 1.082 285 F CA 1.333 59.243 58.000 -0.150 0.000 1.313 285 F CB -0.584 38.156 39.000 -0.434 0.000 1.024 285 F HN -0.162 nan 8.300 nan 0.000 0.495 286 F N -0.038 119.971 119.950 0.099 0.000 2.660 286 F HA 0.132 4.660 4.527 0.002 0.000 0.302 286 F C 2.188 177.901 175.800 -0.145 0.000 1.103 286 F CA -0.082 57.851 58.000 -0.112 0.000 1.340 286 F CB -0.990 38.033 39.000 0.039 0.000 1.048 286 F HN 0.040 nan 8.300 nan 0.000 0.551 287 Q N 1.703 121.520 119.800 0.028 0.000 2.181 287 Q HA -0.206 4.135 4.340 0.002 0.000 0.205 287 Q C 0.560 176.526 176.000 -0.056 0.000 0.980 287 Q CA 2.091 57.893 55.803 -0.002 0.000 0.862 287 Q CB -0.196 28.540 28.738 -0.003 0.000 0.905 287 Q HN 0.511 nan 8.270 nan 0.000 0.429 288 D N -0.477 119.861 120.400 -0.102 0.000 2.593 288 D HA 0.064 4.705 4.640 0.002 0.000 0.241 288 D C 0.148 176.355 176.300 -0.156 0.000 1.257 288 D CA -0.451 53.479 54.000 -0.117 0.000 0.828 288 D CB -0.308 40.428 40.800 -0.107 0.000 1.049 288 D HN -0.021 nan 8.370 nan 0.000 0.490 289 V N 1.442 121.244 119.914 -0.186 0.000 2.673 289 V HA 0.392 4.513 4.120 0.002 0.000 0.303 289 V C 0.328 176.289 176.094 -0.223 0.000 1.046 289 V CA 0.888 63.047 62.300 -0.235 0.000 1.126 289 V CB 0.730 32.304 31.823 -0.414 0.000 0.934 289 V HN 0.623 nan 8.190 nan 0.000 0.487 290 T N 3.228 117.679 114.554 -0.172 0.000 2.804 290 T HA 0.484 4.836 4.350 0.002 0.000 0.290 290 T C -0.622 174.016 174.700 -0.103 0.000 1.099 290 T CA -0.886 61.138 62.100 -0.127 0.000 1.011 290 T CB 1.646 70.457 68.868 -0.095 0.000 1.291 290 T HN 0.650 nan 8.240 nan 0.000 0.523 291 K N 1.821 122.178 120.400 -0.072 0.000 2.562 291 K HA 0.448 4.769 4.320 0.002 0.000 0.206 291 K C -2.608 173.961 176.600 -0.051 0.000 1.033 291 K CA -1.688 54.569 56.287 -0.050 0.000 1.029 291 K CB 0.269 32.755 32.500 -0.022 0.000 1.393 291 K HN 0.406 nan 8.250 nan 0.000 0.539 292 P HA 0.029 nan 4.420 nan 0.000 0.272 292 P C -0.983 176.283 177.300 -0.057 0.000 1.230 292 P CA -0.591 62.471 63.100 -0.063 0.000 0.788 292 P CB 0.863 32.517 31.700 -0.076 0.000 0.949 293 V N 3.990 123.884 119.914 -0.033 0.000 2.350 293 V HA 0.291 4.413 4.120 0.002 0.000 0.276 293 V C -1.668 174.421 176.094 -0.009 0.000 1.028 293 V CA -1.311 60.973 62.300 -0.027 0.000 0.860 293 V CB 0.683 32.492 31.823 -0.024 0.000 0.990 293 V HN 0.648 nan 8.190 nan 0.000 0.453 294 P HA 0.206 nan 4.420 nan 0.000 0.278 294 P C -0.822 176.521 177.300 0.072 0.000 1.238 294 P CA -0.389 62.733 63.100 0.036 0.000 0.794 294 P CB 0.881 32.501 31.700 -0.134 0.000 0.955 295 H N 3.291 122.429 119.070 0.113 0.000 2.761 295 H HA 0.348 4.905 4.556 0.002 0.000 0.284 295 H C -0.715 174.699 175.328 0.144 0.000 1.105 295 H CA -0.302 55.804 56.048 0.098 0.000 1.352 295 H CB -0.130 29.690 29.762 0.096 0.000 1.423 295 H HN 0.305 nan 8.280 nan 0.000 0.464 296 L N 6.075 127.399 121.223 0.168 0.000 2.325 296 L HA 0.466 4.807 4.340 0.002 0.000 0.278 296 L C 0.497 177.483 176.870 0.192 0.000 1.023 296 L CA -1.017 53.934 54.840 0.185 0.000 0.811 296 L CB 1.680 43.752 42.059 0.022 0.000 1.249 296 L HN 0.544 nan 8.230 nan 0.000 0.431 297 R N 3.655 124.278 120.500 0.205 0.000 2.239 297 R HA 0.659 5.000 4.340 0.002 0.000 0.332 297 R C -1.144 175.221 176.300 0.108 0.000 0.988 297 R CA -0.611 55.582 56.100 0.154 0.000 0.859 297 R CB 0.611 30.997 30.300 0.144 0.000 1.148 297 R HN 0.514 nan 8.270 nan 0.000 0.482 298 L N 0.000 121.265 121.223 0.070 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.880 54.840 0.066 0.000 0.813 298 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502