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 2e6g_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXXTIAHP DATA SEQUENCE VRAYPHPSPL XAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ 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 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 R N 5.339 125.931 120.500 0.153 0.000 2.343 2 R HA 0.745 5.085 4.340 -0.000 0.000 0.320 2 R C -1.194 175.228 176.300 0.203 0.000 0.956 2 R CA -0.627 55.617 56.100 0.240 0.000 0.836 2 R CB 1.444 31.904 30.300 0.267 0.000 1.151 2 R HN 0.647 nan 8.270 nan 0.000 0.450 3 I N 4.036 124.726 120.570 0.201 0.000 2.406 3 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 3 I C -0.668 175.532 176.117 0.140 0.000 0.999 3 I CA -1.237 60.139 61.300 0.126 0.000 1.124 3 I CB 1.870 39.904 38.000 0.057 0.000 1.289 3 I HN 0.298 nan 8.210 nan 0.000 0.441 4 L N 8.625 129.915 121.223 0.112 0.000 2.292 4 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 4 L C -0.667 176.201 176.870 -0.003 0.000 1.065 4 L CA -0.106 54.790 54.840 0.093 0.000 0.806 4 L CB 1.397 43.521 42.059 0.108 0.000 1.175 4 L HN 0.310 nan 8.230 nan 0.000 0.431 5 V N 4.998 124.865 119.914 -0.079 0.000 2.495 5 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 5 V C 0.113 176.102 176.094 -0.175 0.000 1.031 5 V CA -0.257 61.943 62.300 -0.167 0.000 0.871 5 V CB 1.513 33.146 31.823 -0.316 0.000 0.988 5 V HN 0.974 nan 8.190 nan 0.000 0.432 6 T N 3.158 117.621 114.554 -0.152 0.000 2.618 6 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 6 T C -1.516 173.097 174.700 -0.144 0.000 1.093 6 T CA -0.200 61.815 62.100 -0.143 0.000 1.061 6 T CB 1.900 70.734 68.868 -0.057 0.000 1.498 6 T HN 1.030 nan 8.240 nan 0.000 0.494 7 N N -0.021 118.614 118.700 -0.109 0.000 3.405 7 N HA 0.205 4.945 4.740 -0.000 0.000 0.292 7 N C -1.500 173.978 175.510 -0.053 0.000 1.456 7 N CA 0.093 53.094 53.050 -0.081 0.000 0.861 7 N CB 0.221 38.628 38.487 -0.133 0.000 1.643 7 N HN 0.651 nan 8.380 nan 0.000 0.474 8 D N -2.046 118.336 120.400 -0.029 0.000 2.527 8 D HA 0.196 4.835 4.640 -0.000 0.000 0.224 8 D C -0.490 175.809 176.300 -0.002 0.000 1.217 8 D CA 0.095 54.089 54.000 -0.010 0.000 0.819 8 D CB -0.032 40.773 40.800 0.010 0.000 1.061 8 D HN 0.408 nan 8.370 nan 0.000 0.515 9 D N 0.879 121.273 120.400 -0.011 0.000 2.333 9 D HA 0.276 4.915 4.640 -0.000 0.000 0.208 9 D C 1.085 177.391 176.300 0.010 0.000 0.984 9 D CA 1.332 55.339 54.000 0.013 0.000 0.873 9 D CB 0.954 41.769 40.800 0.025 0.000 0.935 9 D HN 0.466 nan 8.370 nan 0.000 0.521 10 G N 0.814 109.592 108.800 -0.037 0.000 2.592 10 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.685 10 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.685 10 G C 0.312 175.136 174.900 -0.127 0.000 1.278 10 G CA -0.545 44.519 45.100 -0.060 0.000 0.822 10 G HN 0.030 nan 8.290 nan 0.000 0.652 11 I N 0.569 120.988 120.570 -0.251 0.000 2.623 11 I HA -0.091 4.079 4.170 -0.000 0.000 0.261 11 I C 1.837 177.913 176.117 -0.069 0.000 1.204 11 I CA 1.673 62.773 61.300 -0.332 0.000 1.444 11 I CB -0.180 37.447 38.000 -0.621 0.000 1.094 11 I HN 0.564 nan 8.210 nan 0.000 0.451 12 Y N -0.889 119.507 120.300 0.160 0.000 2.457 12 Y HA 0.333 4.883 4.550 -0.000 0.000 0.263 12 Y C 1.580 177.618 175.900 0.230 0.000 1.164 12 Y CA -0.404 57.841 58.100 0.242 0.000 1.274 12 Y CB -0.817 37.739 38.460 0.160 0.000 1.097 12 Y HN 0.014 nan 8.280 nan 0.000 0.523 13 S N 3.108 118.956 115.700 0.247 0.000 2.510 13 S HA 0.076 4.546 4.470 -0.000 0.000 0.279 13 S C -1.153 173.552 174.600 0.176 0.000 1.284 13 S CA -1.295 57.001 58.200 0.160 0.000 1.059 13 S CB 0.887 64.110 63.200 0.038 0.000 0.901 13 S HN 0.076 nan 8.310 nan 0.000 0.491 14 P HA -0.025 nan 4.420 nan 0.000 0.216 14 P C 1.655 178.821 177.300 -0.223 0.000 1.153 14 P CA 1.459 64.650 63.100 0.150 0.000 0.848 14 P CB -0.480 31.352 31.700 0.221 0.000 0.787 15 G N 0.986 109.613 108.800 -0.287 0.000 2.547 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 15 G C 1.555 176.152 174.900 -0.505 0.000 1.140 15 G CA 1.103 45.848 45.100 -0.591 0.000 0.760 15 G HN 0.292 nan 8.290 nan 0.000 0.583 16 L N -0.706 120.268 121.223 -0.415 0.000 2.046 16 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 16 L C 2.521 178.948 176.870 -0.738 0.000 1.077 16 L CA 1.594 56.074 54.840 -0.600 0.000 0.747 16 L CB -0.608 40.993 42.059 -0.764 0.000 0.896 16 L HN 0.435 nan 8.230 nan 0.000 0.432 17 W N -0.710 120.442 121.300 -0.247 0.000 2.436 17 W HA 0.089 4.749 4.660 -0.000 0.000 0.284 17 W C 2.533 178.911 176.519 -0.234 0.000 1.225 17 W CA 0.892 58.111 57.345 -0.209 0.000 1.271 17 W CB -0.651 28.760 29.460 -0.082 0.000 1.114 17 W HN 0.228 nan 8.180 nan 0.000 0.559 18 A N 0.399 123.077 122.820 -0.235 0.000 1.908 18 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 18 A C 1.946 179.407 177.584 -0.204 0.000 1.181 18 A CA 1.758 53.633 52.037 -0.270 0.000 0.627 18 A CB -0.943 17.604 19.000 -0.755 0.000 0.818 18 A HN 0.290 nan 8.150 nan 0.000 0.445 19 L N -0.484 120.547 121.223 -0.320 0.000 2.027 19 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 19 L C 2.728 179.413 176.870 -0.307 0.000 1.074 19 L CA 2.082 56.722 54.840 -0.333 0.000 0.745 19 L CB -0.707 41.100 42.059 -0.419 0.000 0.898 19 L HN 0.332 nan 8.230 nan 0.000 0.433 20 A N -0.907 121.668 122.820 -0.408 0.000 1.940 20 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 20 A C 2.311 179.700 177.584 -0.324 0.000 1.176 20 A CA 1.783 53.462 52.037 -0.597 0.000 0.631 20 A CB -0.728 17.624 19.000 -1.080 0.000 0.814 20 A HN 0.566 nan 8.150 nan 0.000 0.446 21 E N 0.412 120.602 120.200 -0.017 0.000 2.051 21 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 21 E C 2.205 178.902 176.600 0.162 0.000 0.991 21 E CA 1.426 57.998 56.400 0.286 0.000 0.799 21 E CB -0.358 29.477 29.700 0.225 0.000 0.748 21 E HN 0.467 nan 8.360 nan 0.000 0.449 22 A N 1.053 123.914 122.820 0.069 0.000 1.930 22 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 22 A C 2.381 180.077 177.584 0.187 0.000 1.175 22 A CA 1.911 54.011 52.037 0.106 0.000 0.627 22 A CB -0.547 18.489 19.000 0.059 0.000 0.815 22 A HN 0.354 nan 8.150 nan 0.000 0.443 23 A N 0.408 123.278 122.820 0.084 0.000 1.968 23 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 23 A C 2.424 180.134 177.584 0.210 0.000 1.169 23 A CA 1.916 54.040 52.037 0.144 0.000 0.638 23 A CB -0.908 18.069 19.000 -0.039 0.000 0.812 23 A HN 0.926 nan 8.150 nan 0.000 0.446 24 S N -0.032 115.768 115.700 0.167 0.000 2.400 24 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 24 S C 1.601 176.241 174.600 0.067 0.000 1.025 24 S CA 1.363 59.663 58.200 0.167 0.000 0.993 24 S CB -0.549 62.819 63.200 0.281 0.000 0.808 24 S HN 0.594 nan 8.310 nan 0.000 0.478 25 Q N 0.098 119.901 119.800 0.006 0.000 2.508 25 Q HA 0.071 4.411 4.340 -0.000 0.000 0.214 25 Q C 0.644 176.351 176.000 -0.489 0.000 0.979 25 Q CA 0.879 56.525 55.803 -0.263 0.000 0.911 25 Q CB -0.487 27.997 28.738 -0.423 0.000 0.969 25 Q HN 0.804 nan 8.270 nan 0.000 0.504 26 F N -1.382 118.583 119.950 0.025 0.000 2.767 26 F HA 0.428 4.955 4.527 -0.000 0.000 0.323 26 F C 1.121 176.941 175.800 0.034 0.000 1.091 26 F CA 0.139 58.158 58.000 0.032 0.000 1.192 26 F CB 1.287 40.313 39.000 0.043 0.000 1.056 26 F HN -0.007 nan 8.300 nan 0.000 0.571 27 G N -0.130 108.770 108.800 0.166 0.000 2.320 27 G HA2 0.210 4.170 3.960 -0.000 0.000 0.296 27 G HA3 0.210 4.170 3.960 -0.000 0.000 0.296 27 G C -1.599 173.333 174.900 0.052 0.000 1.306 27 G CA -0.993 44.173 45.100 0.111 0.000 0.836 27 G HN -0.102 nan 8.290 nan 0.000 0.517 28 E N -0.051 120.162 120.200 0.022 0.000 2.217 28 E HA 0.392 4.742 4.350 -0.000 0.000 0.279 28 E C -0.183 176.231 176.600 -0.310 0.000 1.068 28 E CA -0.172 56.153 56.400 -0.125 0.000 0.882 28 E CB 1.684 31.340 29.700 -0.073 0.000 1.039 28 E HN 0.249 nan 8.360 nan 0.000 0.418 29 V N 4.914 124.617 119.914 -0.352 0.000 2.567 29 V HA 0.325 4.444 4.120 -0.000 0.000 0.289 29 V C -0.422 175.194 176.094 -0.796 0.000 1.049 29 V CA -0.302 61.767 62.300 -0.386 0.000 0.969 29 V CB 0.458 32.168 31.823 -0.187 0.000 0.995 29 V HN 0.461 nan 8.190 nan 0.000 0.471 30 F N 2.742 122.536 119.950 -0.261 0.000 2.540 30 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 30 F C -0.128 175.437 175.800 -0.392 0.000 1.104 30 F CA -0.849 56.824 58.000 -0.545 0.000 0.913 30 F CB 2.038 40.448 39.000 -0.983 0.000 1.170 30 F HN 0.134 nan 8.300 nan 0.000 0.450 31 V N 2.213 122.034 119.914 -0.156 0.000 2.555 31 V HA 0.897 5.017 4.120 -0.000 0.000 0.302 31 V C -0.674 175.488 176.094 0.113 0.000 1.038 31 V CA -0.835 61.399 62.300 -0.109 0.000 0.887 31 V CB 1.676 33.362 31.823 -0.228 0.000 0.991 31 V HN 0.908 nan 8.190 nan 0.000 0.434 32 A N 3.540 126.398 122.820 0.063 0.000 2.442 32 A HA 0.949 5.269 4.320 -0.000 0.000 0.284 32 A C -0.578 177.009 177.584 0.006 0.000 1.058 32 A CA 0.049 52.169 52.037 0.139 0.000 0.738 32 A CB 1.479 20.589 19.000 0.183 0.000 1.242 32 A HN 1.551 nan 8.150 nan 0.000 0.421 33 A N 3.294 126.102 122.820 -0.021 0.000 2.556 33 A HA 0.974 5.294 4.320 -0.000 0.000 0.294 33 A C -3.240 174.309 177.584 -0.058 0.000 1.091 33 A CA -1.810 50.177 52.037 -0.084 0.000 0.704 33 A CB 1.252 20.135 19.000 -0.194 0.000 1.300 33 A HN 0.470 nan 8.150 nan 0.000 0.406 34 P HA 0.043 nan 4.420 nan 0.000 0.268 34 P C 0.110 177.383 177.300 -0.045 0.000 1.208 34 P CA 0.067 63.152 63.100 -0.026 0.000 0.777 34 P CB 0.712 32.404 31.700 -0.013 0.000 0.875 35 D N 0.788 121.182 120.400 -0.010 0.000 2.110 35 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 35 D C 0.309 176.613 176.300 0.006 0.000 0.975 35 D CA 1.331 55.325 54.000 -0.010 0.000 0.839 35 D CB 0.124 40.955 40.800 0.052 0.000 0.996 35 D HN 0.289 nan 8.370 nan 0.000 0.464 47 I N 0.451 120.828 120.570 -0.321 0.000 3.322 47 I HA 0.961 5.131 4.170 -0.000 0.000 0.313 47 I C 0.260 176.365 176.117 -0.020 0.000 1.129 47 I CA -1.811 59.416 61.300 -0.122 0.000 0.963 47 I CB 0.564 38.524 38.000 -0.067 0.000 1.273 47 I HN 0.226 nan 8.210 nan 0.000 0.473 48 A N 2.240 125.112 122.820 0.086 0.000 2.547 48 A HA 0.304 4.624 4.320 -0.000 0.000 0.269 48 A C -0.193 177.528 177.584 0.227 0.000 1.041 48 A CA 0.915 53.050 52.037 0.162 0.000 0.855 48 A CB -1.741 17.301 19.000 0.071 0.000 0.934 48 A HN 1.033 nan 8.150 nan 0.000 0.521 49 H N 1.708 120.772 119.070 -0.009 0.000 2.980 49 H HA 0.820 5.376 4.556 -0.000 0.000 0.367 49 H C -2.999 172.319 175.328 -0.017 0.000 1.206 49 H CA -2.525 53.518 56.048 -0.008 0.000 1.126 49 H CB 0.380 30.141 29.762 -0.002 0.000 1.838 49 H HN 0.463 nan 8.280 nan 0.000 0.552 50 P HA 0.526 nan 4.420 nan 0.000 0.290 50 P C -0.924 176.307 177.300 -0.115 0.000 1.275 50 P CA -0.683 62.371 63.100 -0.077 0.000 0.841 50 P CB 2.060 33.746 31.700 -0.022 0.000 1.042 51 V N 2.965 122.792 119.914 -0.146 0.000 2.760 51 V HA 0.424 4.544 4.120 -0.000 0.000 0.309 51 V C 0.061 176.080 176.094 -0.123 0.000 1.077 51 V CA -0.887 61.334 62.300 -0.132 0.000 0.910 51 V CB 2.344 34.057 31.823 -0.184 0.000 1.008 51 V HN 0.557 nan 8.190 nan 0.000 0.424 52 R N 2.387 122.820 120.500 -0.112 0.000 2.536 52 R HA 0.918 5.258 4.340 -0.000 0.000 0.279 52 R C -0.418 175.698 176.300 -0.307 0.000 1.001 52 R CA -0.667 55.304 56.100 -0.214 0.000 1.027 52 R CB 1.748 31.964 30.300 -0.141 0.000 1.096 52 R HN 0.905 nan 8.270 nan 0.000 0.502 53 A N 2.131 124.627 122.820 -0.540 0.000 2.480 53 A HA 0.546 4.866 4.320 -0.000 0.000 0.289 53 A C -1.817 175.486 177.584 -0.469 0.000 1.044 53 A CA -0.746 51.094 52.037 -0.328 0.000 0.761 53 A CB 0.889 19.882 19.000 -0.011 0.000 1.289 53 A HN 0.569 nan 8.150 nan 0.000 0.401 54 Y N 1.601 121.966 120.300 0.108 0.000 2.393 54 Y HA 0.575 5.125 4.550 -0.000 0.000 0.341 54 Y C -2.356 173.370 175.900 -0.289 0.000 0.988 54 Y CA -2.559 55.519 58.100 -0.036 0.000 1.078 54 Y CB 1.348 39.811 38.460 0.006 0.000 1.203 54 Y HN 0.454 nan 8.280 nan 0.000 0.453 55 P HA 0.017 nan 4.420 nan 0.000 0.269 55 P C -0.754 176.495 177.300 -0.085 0.000 1.217 55 P CA 0.562 63.315 63.100 -0.578 0.000 0.783 55 P CB 0.411 31.921 31.700 -0.317 0.000 0.898 56 H N 1.931 120.946 119.070 -0.092 0.000 3.026 56 H HA 0.279 4.835 4.556 -0.000 0.000 0.352 56 H C -2.832 172.559 175.328 0.106 0.000 1.090 56 H CA -2.010 54.067 56.048 0.049 0.000 1.268 56 H CB 2.106 31.922 29.762 0.090 0.000 1.816 56 H HN 0.248 nan 8.280 nan 0.000 0.518 57 P HA 0.067 nan 4.420 nan 0.000 0.282 57 P C -0.227 177.113 177.300 0.067 0.000 1.262 57 P CA -0.356 62.775 63.100 0.051 0.000 0.773 57 P CB 0.888 32.562 31.700 -0.045 0.000 0.879 58 S N 5.094 120.781 115.700 -0.021 0.000 2.549 58 S HA 0.234 4.704 4.470 -0.000 0.000 0.286 58 S C -1.669 172.721 174.600 -0.351 0.000 1.314 58 S CA -0.985 57.047 58.200 -0.281 0.000 1.062 58 S CB -0.631 62.482 63.200 -0.146 0.000 0.865 58 S HN 0.406 nan 8.310 nan 0.000 0.498 59 P HA 0.142 nan 4.420 nan 0.000 0.269 59 P C -0.660 176.503 177.300 -0.228 0.000 1.217 59 P CA -0.410 62.445 63.100 -0.409 0.000 0.783 59 P CB 0.325 31.672 31.700 -0.590 0.000 0.898 63 P HA 0.404 nan 4.420 nan 0.000 0.286 63 P C -0.610 176.471 177.300 -0.364 0.000 1.293 63 P CA -0.361 62.571 63.100 -0.281 0.000 0.770 63 P CB 0.265 31.739 31.700 -0.376 0.000 1.206 64 H N 0.269 119.114 119.070 -0.375 0.000 2.487 64 H HA 0.347 4.903 4.556 -0.000 0.000 0.333 64 H C -1.241 173.875 175.328 -0.352 0.000 1.114 64 H CA -0.241 55.649 56.048 -0.263 0.000 1.310 64 H CB 0.272 29.965 29.762 -0.115 0.000 1.462 64 H HN 0.135 nan 8.280 nan 0.000 0.516 65 F N 4.629 124.260 119.950 -0.533 0.000 2.493 65 F HA 0.311 4.838 4.527 -0.000 0.000 0.329 65 F C -2.046 173.544 175.800 -0.351 0.000 1.126 65 F CA -2.621 55.204 58.000 -0.291 0.000 0.937 65 F CB 1.728 40.701 39.000 -0.044 0.000 1.146 65 F HN 0.444 nan 8.300 nan 0.000 0.442 66 P HA 0.310 nan 4.420 nan 0.000 0.267 66 P C -0.987 176.487 177.300 0.290 0.000 1.209 66 P CA 0.196 63.469 63.100 0.288 0.000 0.763 66 P CB 0.740 32.656 31.700 0.360 0.000 0.816 67 A N 3.513 126.595 122.820 0.436 0.000 2.527 67 A HA 0.822 5.141 4.320 -0.000 0.000 0.293 67 A C -1.785 176.158 177.584 0.597 0.000 1.117 67 A CA -0.494 51.832 52.037 0.480 0.000 0.723 67 A CB 1.321 20.602 19.000 0.467 0.000 1.313 67 A HN 0.445 nan 8.150 nan 0.000 0.411 68 Y N -0.126 120.349 120.300 0.292 0.000 2.479 68 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 68 Y C 0.196 176.161 175.900 0.110 0.000 1.055 68 Y CA -0.714 57.523 58.100 0.227 0.000 1.023 68 Y CB 2.149 40.729 38.460 0.201 0.000 1.287 68 Y HN 0.836 nan 8.280 nan 0.000 0.447 69 R N 2.032 122.637 120.500 0.175 0.000 2.294 69 R HA 0.789 5.129 4.340 -0.000 0.000 0.319 69 R C -1.900 174.462 176.300 0.103 0.000 0.984 69 R CA -0.755 55.386 56.100 0.068 0.000 0.861 69 R CB 1.296 31.612 30.300 0.027 0.000 1.104 69 R HN 0.323 nan 8.270 nan 0.000 0.451 70 V N 4.113 124.062 119.914 0.059 0.000 2.435 70 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 70 V C 0.621 176.730 176.094 0.026 0.000 1.030 70 V CA -0.973 61.347 62.300 0.034 0.000 0.881 70 V CB 1.543 33.380 31.823 0.023 0.000 0.983 70 V HN 0.784 nan 8.190 nan 0.000 0.445 71 R N 3.488 124.001 120.500 0.022 0.000 4.680 71 R HA 0.480 4.819 4.340 -0.000 0.000 0.222 71 R C 0.520 176.837 176.300 0.028 0.000 1.803 71 R CA 0.041 56.169 56.100 0.046 0.000 1.560 71 R CB 0.292 30.641 30.300 0.082 0.000 1.412 71 R HN 0.906 nan 8.270 nan 0.000 0.815 72 G N -0.279 108.535 108.800 0.023 0.000 2.846 72 G HA2 0.193 4.153 3.960 -0.000 0.000 0.299 72 G HA3 0.193 4.153 3.960 -0.000 0.000 0.299 72 G C -0.598 174.326 174.900 0.038 0.000 1.242 72 G CA -0.436 44.682 45.100 0.030 0.000 0.800 72 G HN 0.167 nan 8.290 nan 0.000 0.538 73 T N -1.348 113.238 114.554 0.053 0.000 2.902 73 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 73 T C -1.756 172.966 174.700 0.037 0.000 0.992 73 T CA -1.262 60.868 62.100 0.050 0.000 1.015 73 T CB 2.085 70.994 68.868 0.069 0.000 1.044 73 T HN 0.080 nan 8.240 nan 0.000 0.520 74 P HA -0.023 nan 4.420 nan 0.000 0.218 74 P C 1.504 178.822 177.300 0.030 0.000 1.148 74 P CA 1.338 64.448 63.100 0.018 0.000 0.822 74 P CB -0.238 31.469 31.700 0.011 0.000 0.784 75 A N -0.287 122.555 122.820 0.037 0.000 1.930 75 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 75 A C 1.968 179.600 177.584 0.079 0.000 1.175 75 A CA 1.759 53.823 52.037 0.044 0.000 0.627 75 A CB -1.180 17.841 19.000 0.034 0.000 0.815 75 A HN 0.090 nan 8.150 nan 0.000 0.443 76 D N -0.228 120.212 120.400 0.067 0.000 2.117 76 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 76 D C 2.069 178.384 176.300 0.025 0.000 0.982 76 D CA 1.411 55.430 54.000 0.033 0.000 0.828 76 D CB -0.621 40.176 40.800 -0.005 0.000 0.967 76 D HN 0.443 nan 8.370 nan 0.000 0.464 77 C N 0.566 119.884 119.300 0.030 0.000 2.413 77 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 77 C C 2.993 178.017 174.990 0.056 0.000 1.236 77 C CA 0.287 59.325 59.018 0.032 0.000 1.735 77 C CB -0.917 26.837 27.740 0.023 0.000 2.031 77 C HN 0.168 nan 8.230 nan 0.000 0.474 78 V N 1.411 121.373 119.914 0.081 0.000 2.287 78 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 78 V C 2.716 178.910 176.094 0.167 0.000 1.053 78 V CA 2.352 64.729 62.300 0.130 0.000 1.027 78 V CB -1.323 30.589 31.823 0.149 0.000 0.646 78 V HN 0.620 nan 8.190 nan 0.000 0.447 79 A N -0.610 122.331 122.820 0.202 0.000 1.930 79 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 79 A C 2.132 179.707 177.584 -0.015 0.000 1.175 79 A CA 1.798 53.909 52.037 0.123 0.000 0.627 79 A CB -0.533 18.561 19.000 0.157 0.000 0.815 79 A HN 0.432 nan 8.150 nan 0.000 0.443 80 L N -0.197 121.013 121.223 -0.021 0.000 2.201 80 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 80 L C 2.415 179.225 176.870 -0.100 0.000 1.105 80 L CA 1.740 56.532 54.840 -0.079 0.000 0.775 80 L CB -0.664 41.343 42.059 -0.087 0.000 0.913 80 L HN 0.348 nan 8.230 nan 0.000 0.440 81 G N -1.133 107.659 108.800 -0.013 0.000 2.408 81 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 81 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 81 G C 1.493 176.398 174.900 0.009 0.000 1.156 81 G CA 0.495 45.636 45.100 0.068 0.000 0.793 81 G HN 0.363 nan 8.290 nan 0.000 0.535 82 L N -0.107 121.101 121.223 -0.024 0.000 2.275 82 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 82 L C 2.507 179.289 176.870 -0.148 0.000 1.119 82 L CA 1.003 55.793 54.840 -0.083 0.000 0.790 82 L CB -0.470 41.514 42.059 -0.126 0.000 0.919 82 L HN 0.350 nan 8.230 nan 0.000 0.443 83 H N 0.505 119.429 119.070 -0.243 0.000 2.497 83 H HA 0.050 4.606 4.556 -0.000 0.000 0.282 83 H C 2.007 177.129 175.328 -0.344 0.000 1.003 83 H CA 0.720 56.609 56.048 -0.264 0.000 1.307 83 H CB 0.543 30.160 29.762 -0.242 0.000 1.437 83 H HN 0.313 nan 8.280 nan 0.000 0.544 84 L N -0.588 120.331 121.223 -0.506 0.000 2.477 84 L HA 0.073 4.413 4.340 -0.000 0.000 0.220 84 L C 0.708 176.920 176.870 -1.097 0.000 1.106 84 L CA 0.450 54.766 54.840 -0.874 0.000 0.851 84 L CB 0.149 41.486 42.059 -1.204 0.000 0.994 84 L HN 0.124 nan 8.230 nan 0.000 0.462 85 F N -1.095 118.617 119.950 -0.398 0.000 2.899 85 F HA 0.313 4.839 4.527 -0.000 0.000 0.337 85 F C 1.419 176.904 175.800 -0.525 0.000 1.129 85 F CA -0.717 56.923 58.000 -0.600 0.000 1.128 85 F CB 0.088 38.514 39.000 -0.956 0.000 1.154 85 F HN -0.121 nan 8.300 nan 0.000 0.531 86 G N 2.545 111.203 108.800 -0.237 0.000 2.614 86 G HA2 0.321 4.281 3.960 -0.000 0.000 0.239 86 G HA3 0.321 4.281 3.960 -0.000 0.000 0.239 86 G C -1.986 172.819 174.900 -0.158 0.000 1.240 86 G CA -0.577 44.415 45.100 -0.180 0.000 0.842 86 G HN -0.057 nan 8.290 nan 0.000 0.584 87 P HA 0.431 nan 4.420 nan 0.000 0.276 87 P C -0.840 176.430 177.300 -0.049 0.000 1.252 87 P CA -0.404 62.650 63.100 -0.077 0.000 0.802 87 P CB 1.555 33.225 31.700 -0.051 0.000 1.035 88 V N 1.025 120.923 119.914 -0.025 0.000 2.823 88 V HA 0.207 4.327 4.120 -0.000 0.000 0.312 88 V C 0.634 176.740 176.094 0.021 0.000 1.072 88 V CA -0.340 61.971 62.300 0.018 0.000 0.937 88 V CB 2.038 33.878 31.823 0.029 0.000 1.013 88 V HN 0.561 nan 8.190 nan 0.000 0.430 89 D N 1.398 121.824 120.400 0.043 0.000 2.394 89 D HA 0.199 4.838 4.640 -0.000 0.000 0.226 89 D C -0.022 176.277 176.300 -0.001 0.000 0.990 89 D CA 0.733 54.749 54.000 0.025 0.000 0.902 89 D CB 1.367 42.198 40.800 0.051 0.000 1.038 89 D HN 0.263 nan 8.370 nan 0.000 0.499 90 L N 0.617 121.853 121.223 0.021 0.000 2.409 90 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 90 L C -1.646 175.239 176.870 0.026 0.000 0.992 90 L CA -0.755 54.082 54.840 -0.005 0.000 0.817 90 L CB 2.639 44.715 42.059 0.027 0.000 1.350 90 L HN -0.345 nan 8.230 nan 0.000 0.411 91 V N 5.538 125.463 119.914 0.018 0.000 2.378 91 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 91 V C -0.408 175.728 176.094 0.070 0.000 1.016 91 V CA -0.400 61.928 62.300 0.046 0.000 0.840 91 V CB 1.399 33.255 31.823 0.056 0.000 0.994 91 V HN 0.586 nan 8.190 nan 0.000 0.431 92 L N 3.786 125.045 121.223 0.060 0.000 2.322 92 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 92 L C 0.008 176.912 176.870 0.057 0.000 1.014 92 L CA -0.259 54.645 54.840 0.107 0.000 0.815 92 L CB 2.084 44.144 42.059 0.002 0.000 1.247 92 L HN 0.625 nan 8.230 nan 0.000 0.421 93 S N 1.711 117.496 115.700 0.142 0.000 2.605 93 S HA 0.924 5.394 4.470 -0.000 0.000 0.308 93 S C -0.230 174.443 174.600 0.122 0.000 1.113 93 S CA 0.267 58.511 58.200 0.072 0.000 1.049 93 S CB 1.395 64.631 63.200 0.060 0.000 1.001 93 S HN 1.030 nan 8.310 nan 0.000 0.480 94 G N 2.178 110.984 108.800 0.010 0.000 2.278 94 G HA2 0.071 4.031 3.960 -0.000 0.000 0.265 94 G HA3 0.071 4.031 3.960 -0.000 0.000 0.265 94 G C -1.411 173.420 174.900 -0.114 0.000 1.329 94 G CA -0.288 44.827 45.100 0.026 0.000 1.017 94 G HN 1.109 nan 8.290 nan 0.000 0.472 95 V N 1.628 121.479 119.914 -0.105 0.000 2.427 95 V HA 0.341 4.461 4.120 -0.000 0.000 0.268 95 V C 0.910 177.068 176.094 0.107 0.000 1.046 95 V CA -0.195 62.157 62.300 0.086 0.000 0.970 95 V CB 0.725 32.662 31.823 0.191 0.000 1.001 95 V HN 0.753 nan 8.190 nan 0.000 0.476 96 N N 4.315 123.086 118.700 0.120 0.000 2.454 96 N HA 0.068 4.808 4.740 -0.000 0.000 0.254 96 N C -0.178 175.407 175.510 0.125 0.000 1.228 96 N CA 0.038 53.145 53.050 0.094 0.000 0.900 96 N CB 0.437 38.968 38.487 0.073 0.000 1.089 96 N HN 0.640 nan 8.380 nan 0.000 0.449 97 L N 3.018 124.306 121.223 0.109 0.000 2.466 97 L HA 0.460 4.800 4.340 -0.000 0.000 0.248 97 L C 0.741 177.653 176.870 0.069 0.000 1.240 97 L CA -0.454 54.453 54.840 0.112 0.000 1.180 97 L CB -0.797 41.333 42.059 0.117 0.000 1.413 97 L HN 0.749 nan 8.230 nan 0.000 0.406 98 G N -0.107 108.726 108.800 0.056 0.000 2.352 98 G HA2 0.116 4.076 3.960 -0.000 0.000 0.305 98 G HA3 0.116 4.076 3.960 -0.000 0.000 0.305 98 G C -0.752 174.162 174.900 0.023 0.000 1.537 98 G CA -0.413 44.705 45.100 0.031 0.000 0.959 98 G HN 0.289 nan 8.290 nan 0.000 0.668 99 S N -0.811 114.891 115.700 0.004 0.000 2.624 99 S HA 0.632 5.101 4.470 -0.000 0.000 0.263 99 S C 0.249 174.840 174.600 -0.016 0.000 1.287 99 S CA -0.215 57.981 58.200 -0.007 0.000 0.990 99 S CB 1.526 64.715 63.200 -0.019 0.000 0.950 99 S HN 0.728 nan 8.310 nan 0.000 0.561 100 N N 0.215 118.900 118.700 -0.025 0.000 2.697 100 N HA 0.373 5.113 4.740 -0.000 0.000 0.253 100 N C -1.613 173.872 175.510 -0.043 0.000 1.604 100 N CA -0.133 52.897 53.050 -0.033 0.000 0.772 100 N CB 0.555 39.032 38.487 -0.017 0.000 1.267 100 N HN 0.461 nan 8.380 nan 0.000 0.510 101 L N -0.162 121.029 121.223 -0.054 0.000 2.330 101 L HA 0.759 5.098 4.340 -0.000 0.000 0.271 101 L C 1.462 178.310 176.870 -0.036 0.000 1.013 101 L CA -0.594 54.227 54.840 -0.031 0.000 0.816 101 L CB 1.359 43.411 42.059 -0.011 0.000 1.287 101 L HN 0.371 nan 8.230 nan 0.000 0.435 102 G N 1.113 109.934 108.800 0.034 0.000 2.622 102 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.307 102 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.307 102 G C 0.975 175.962 174.900 0.144 0.000 1.226 102 G CA 0.737 45.904 45.100 0.112 0.000 0.997 102 G HN 1.025 nan 8.290 nan 0.000 0.551 103 H N 1.641 120.821 119.070 0.183 0.000 2.457 103 H HA 0.004 4.560 4.556 -0.000 0.000 0.297 103 H C 2.168 177.643 175.328 0.246 0.000 1.092 103 H CA 1.926 58.097 56.048 0.204 0.000 1.309 103 H CB -0.467 29.331 29.762 0.059 0.000 1.382 103 H HN 0.775 nan 8.280 nan 0.000 0.535 104 E N 1.101 121.031 120.200 -0.450 0.000 2.150 104 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 104 E C 2.424 179.061 176.600 0.062 0.000 0.985 104 E CA 0.903 57.168 56.400 -0.225 0.000 0.814 104 E CB -0.048 29.475 29.700 -0.294 0.000 0.752 104 E HN 0.484 nan 8.360 nan 0.000 0.466 105 I N 0.180 120.794 120.570 0.074 0.000 2.248 105 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 105 I C 1.935 178.109 176.117 0.094 0.000 1.107 105 I CA 1.308 62.640 61.300 0.053 0.000 1.373 105 I CB -0.401 37.598 38.000 -0.002 0.000 1.055 105 I HN 0.251 nan 8.210 nan 0.000 0.418 106 W N 0.698 122.037 121.300 0.064 0.000 2.305 106 W HA -0.244 4.416 4.660 -0.000 0.000 0.308 106 W C 2.052 178.531 176.519 -0.066 0.000 1.226 106 W CA 1.664 59.029 57.345 0.034 0.000 1.253 106 W CB -0.438 29.095 29.460 0.121 0.000 1.146 106 W HN 0.288 nan 8.180 nan 0.000 0.507 107 H N -2.342 116.863 119.070 0.226 0.000 2.486 107 H HA 0.251 4.806 4.556 -0.000 0.000 0.284 107 H C 0.340 175.706 175.328 0.064 0.000 1.103 107 H CA -0.322 55.805 56.048 0.132 0.000 1.089 107 H CB -0.001 29.832 29.762 0.118 0.000 1.603 107 H HN -0.250 nan 8.280 nan 0.000 0.557 108 S N 0.416 116.201 115.700 0.142 0.000 2.510 108 S HA 0.187 4.657 4.470 -0.000 0.000 0.279 108 S C 1.706 176.334 174.600 0.046 0.000 1.284 108 S CA 0.024 58.268 58.200 0.072 0.000 1.059 108 S CB 0.719 63.938 63.200 0.032 0.000 0.901 108 S HN 0.585 nan 8.310 nan 0.000 0.491 109 G N 3.641 112.469 108.800 0.046 0.000 2.394 109 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 109 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 109 G C 1.325 176.236 174.900 0.019 0.000 1.165 109 G CA 1.051 46.170 45.100 0.032 0.000 0.784 109 G HN 0.728 nan 8.290 nan 0.000 0.535 110 T N 1.171 115.738 114.554 0.021 0.000 2.652 110 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 110 T C 2.486 177.193 174.700 0.012 0.000 1.039 110 T CA 1.418 63.531 62.100 0.021 0.000 1.153 110 T CB -0.420 68.468 68.868 0.033 0.000 0.863 110 T HN 0.036 nan 8.240 nan 0.000 0.428 111 V N 1.637 121.551 119.914 -0.001 0.000 2.407 111 V HA -0.152 3.967 4.120 -0.000 0.000 0.248 111 V C 2.884 178.956 176.094 -0.036 0.000 1.055 111 V CA 1.499 63.783 62.300 -0.026 0.000 1.049 111 V CB -1.258 30.538 31.823 -0.046 0.000 0.662 111 V HN 0.552 nan 8.190 nan 0.000 0.455 112 A N 0.209 123.013 122.820 -0.027 0.000 1.892 112 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 112 A C 2.467 180.032 177.584 -0.033 0.000 1.188 112 A CA 2.392 54.407 52.037 -0.036 0.000 0.631 112 A CB -0.914 18.076 19.000 -0.017 0.000 0.822 112 A HN 0.587 nan 8.150 nan 0.000 0.447 113 A N -0.225 122.588 122.820 -0.012 0.000 1.883 113 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 113 A C 2.557 180.141 177.584 -0.001 0.000 1.186 113 A CA 2.534 54.570 52.037 -0.002 0.000 0.624 113 A CB -1.177 17.829 19.000 0.010 0.000 0.822 113 A HN 1.175 nan 8.150 nan 0.000 0.444 114 A N -0.245 122.579 122.820 0.006 0.000 1.877 114 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 114 A C 2.128 179.716 177.584 0.006 0.000 1.186 114 A CA 2.227 54.276 52.037 0.019 0.000 0.620 114 A CB -0.532 18.483 19.000 0.024 0.000 0.822 114 A HN 0.586 nan 8.150 nan 0.000 0.443 115 K N -0.883 119.498 120.400 -0.031 0.000 2.063 115 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 115 K C 2.259 178.823 176.600 -0.060 0.000 1.048 115 K CA 1.913 58.175 56.287 -0.041 0.000 0.928 115 K CB -0.176 32.271 32.500 -0.088 0.000 0.713 115 K HN 0.398 nan 8.250 nan 0.000 0.442 116 Q N 0.142 119.872 119.800 -0.117 0.000 2.061 116 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 116 Q C 1.937 177.734 176.000 -0.337 0.000 0.984 116 Q CA 2.313 57.950 55.803 -0.278 0.000 0.846 116 Q CB -0.906 27.718 28.738 -0.191 0.000 0.902 116 Q HN 0.463 nan 8.270 nan 0.000 0.421 117 G N -1.054 107.707 108.800 -0.066 0.000 2.422 117 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 117 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 117 G C 1.300 176.227 174.900 0.044 0.000 1.146 117 G CA 0.912 46.052 45.100 0.067 0.000 0.769 117 G HN 0.474 nan 8.290 nan 0.000 0.547 118 Y N 1.037 121.278 120.300 -0.097 0.000 2.145 118 Y HA 0.022 4.572 4.550 -0.000 0.000 0.286 118 Y C 2.638 178.483 175.900 -0.092 0.000 1.145 118 Y CA 1.156 59.203 58.100 -0.088 0.000 1.148 118 Y CB -0.267 38.139 38.460 -0.089 0.000 0.981 118 Y HN 0.080 nan 8.280 nan 0.000 0.507 119 L N -0.951 120.215 121.223 -0.096 0.000 2.261 119 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 119 L C 1.388 178.166 176.870 -0.153 0.000 1.114 119 L CA 1.165 55.890 54.840 -0.191 0.000 0.777 119 L CB -0.596 41.291 42.059 -0.286 0.000 0.910 119 L HN 0.247 nan 8.230 nan 0.000 0.440 120 F N -0.650 119.246 119.950 -0.089 0.000 2.664 120 F HA 0.198 4.725 4.527 -0.000 0.000 0.301 120 F C 1.670 177.390 175.800 -0.134 0.000 1.126 120 F CA 0.063 58.009 58.000 -0.089 0.000 1.373 120 F CB 0.259 39.225 39.000 -0.057 0.000 1.042 120 F HN 0.207 nan 8.300 nan 0.000 0.535 121 G N 1.023 109.780 108.800 -0.072 0.000 2.184 121 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 121 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 121 G C 0.096 174.896 174.900 -0.166 0.000 0.975 121 G CA -0.034 44.969 45.100 -0.163 0.000 0.642 121 G HN 0.294 nan 8.290 nan 0.000 0.536 122 L N 0.690 121.839 121.223 -0.122 0.000 2.352 122 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 122 L C 0.758 177.546 176.870 -0.136 0.000 1.034 122 L CA -0.958 53.823 54.840 -0.099 0.000 0.806 122 L CB 1.623 43.671 42.059 -0.018 0.000 1.244 122 L HN 0.088 nan 8.230 nan 0.000 0.447 123 S N 0.706 116.266 115.700 -0.233 0.000 2.580 123 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 123 S C -0.041 174.328 174.600 -0.385 0.000 1.329 123 S CA -0.565 57.315 58.200 -0.532 0.000 1.036 123 S CB 1.387 63.900 63.200 -1.145 0.000 0.919 123 S HN 0.715 nan 8.310 nan 0.000 0.515 124 A N 1.092 123.731 122.820 -0.301 0.000 2.587 124 A HA 0.921 5.240 4.320 -0.000 0.000 0.293 124 A C -1.134 176.525 177.584 0.125 0.000 1.087 124 A CA -0.606 51.410 52.037 -0.034 0.000 0.692 124 A CB 1.465 20.493 19.000 0.046 0.000 1.291 124 A HN 1.294 nan 8.150 nan 0.000 0.407 125 A N -0.248 122.683 122.820 0.184 0.000 2.566 125 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 125 A C -0.465 177.193 177.584 0.124 0.000 1.059 125 A CA 0.139 52.267 52.037 0.151 0.000 0.691 125 A CB 1.072 20.204 19.000 0.220 0.000 1.282 125 A HN 2.520 nan 8.150 nan 0.000 0.401 126 A N 0.891 123.674 122.820 -0.060 0.000 2.324 126 A HA 0.890 5.210 4.320 -0.000 0.000 0.330 126 A C -1.275 176.192 177.584 -0.195 0.000 1.165 126 A CA -0.338 51.709 52.037 0.016 0.000 0.813 126 A CB 0.402 19.395 19.000 -0.011 0.000 1.197 126 A HN 0.868 nan 8.150 nan 0.000 0.484 127 F N 0.915 120.874 119.950 0.014 0.000 2.493 127 F HA 0.618 5.145 4.527 -0.000 0.000 0.329 127 F C 0.413 176.232 175.800 0.032 0.000 1.126 127 F CA -0.175 57.842 58.000 0.028 0.000 0.937 127 F CB 2.560 41.583 39.000 0.038 0.000 1.146 127 F HN 0.459 nan 8.300 nan 0.000 0.442 128 S N 1.687 117.474 115.700 0.146 0.000 2.549 128 S HA 0.732 5.202 4.470 -0.000 0.000 0.280 128 S C -1.456 173.202 174.600 0.097 0.000 1.109 128 S CA -0.849 57.416 58.200 0.108 0.000 0.905 128 S CB 2.421 65.645 63.200 0.041 0.000 1.081 128 S HN 0.445 nan 8.310 nan 0.000 0.477 129 V N 3.872 123.842 119.914 0.093 0.000 2.588 129 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 129 V C -2.444 173.659 176.094 0.014 0.000 1.042 129 V CA -2.446 59.882 62.300 0.047 0.000 0.877 129 V CB 2.164 34.016 31.823 0.048 0.000 0.996 129 V HN 0.746 nan 8.190 nan 0.000 0.425 130 P HA 0.171 nan 4.420 nan 0.000 0.265 130 P C -1.013 176.274 177.300 -0.022 0.000 1.193 130 P CA 0.194 63.280 63.100 -0.023 0.000 0.765 130 P CB 1.593 33.268 31.700 -0.042 0.000 0.823 131 L N 2.590 123.807 121.223 -0.010 0.000 2.218 131 L HA 0.526 4.866 4.340 -0.000 0.000 0.243 131 L C 0.006 176.872 176.870 -0.007 0.000 1.132 131 L CA -0.601 54.234 54.840 -0.007 0.000 1.052 131 L CB 0.441 42.507 42.059 0.011 0.000 1.599 131 L HN 0.435 nan 8.230 nan 0.000 0.468 132 N N 0.248 118.948 118.700 -0.001 0.000 2.846 132 N HA -0.076 4.664 4.740 -0.000 0.000 0.262 132 N C -0.206 175.300 175.510 -0.008 0.000 1.137 132 N CA 0.859 53.909 53.050 -0.000 0.000 0.666 132 N CB -0.961 37.527 38.487 0.001 0.000 0.945 132 N HN 1.023 nan 8.380 nan 0.000 0.567 133 G N 0.490 109.286 108.800 -0.007 0.000 2.467 133 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.103 133 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.103 133 G C -0.583 174.310 174.900 -0.013 0.000 1.456 133 G CA 0.292 45.384 45.100 -0.013 0.000 1.071 133 G HN 0.485 nan 8.290 nan 0.000 0.307 134 E N 0.178 120.365 120.200 -0.021 0.000 2.281 134 E HA 0.694 5.044 4.350 -0.000 0.000 0.257 134 E C -0.216 176.367 176.600 -0.027 0.000 0.971 134 E CA -0.729 55.657 56.400 -0.023 0.000 0.839 134 E CB 2.595 32.275 29.700 -0.033 0.000 1.238 134 E HN 1.029 nan 8.360 nan 0.000 0.412 135 V N -2.423 117.472 119.914 -0.030 0.000 2.881 135 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 135 V C -2.349 173.682 176.094 -0.106 0.000 1.070 135 V CA -2.173 60.104 62.300 -0.039 0.000 0.976 135 V CB 0.961 32.785 31.823 0.002 0.000 1.038 135 V HN 0.732 nan 8.190 nan 0.000 0.446 136 P HA 0.236 nan 4.420 nan 0.000 0.272 136 P C -1.256 175.775 177.300 -0.448 0.000 1.223 136 P CA 0.225 63.077 63.100 -0.414 0.000 0.784 136 P CB 0.867 32.126 31.700 -0.735 0.000 0.923 137 D N 1.288 121.467 120.400 -0.369 0.000 2.454 137 D HA 0.184 4.823 4.640 -0.000 0.000 0.225 137 D C -0.032 176.147 176.300 -0.202 0.000 1.081 137 D CA -0.619 53.267 54.000 -0.189 0.000 0.864 137 D CB -0.184 40.571 40.800 -0.075 0.000 1.040 137 D HN 0.061 nan 8.370 nan 0.000 0.517 138 F N 2.250 122.243 119.950 0.071 0.000 2.780 138 F HA 0.195 4.722 4.527 -0.000 0.000 0.299 138 F C 2.248 178.096 175.800 0.080 0.000 1.146 138 F CA 0.319 58.367 58.000 0.081 0.000 1.428 138 F CB -0.078 38.971 39.000 0.082 0.000 1.115 138 F HN 0.526 nan 8.300 nan 0.000 0.583 139 A N -0.206 122.732 122.820 0.196 0.000 2.021 139 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 139 A C 2.479 180.131 177.584 0.115 0.000 1.163 139 A CA 1.297 53.418 52.037 0.141 0.000 0.676 139 A CB -1.055 18.005 19.000 0.101 0.000 0.818 139 A HN 0.356 nan 8.150 nan 0.000 0.453 140 G N -0.800 108.062 108.800 0.103 0.000 2.595 140 G HA2 0.120 4.080 3.960 -0.000 0.000 0.213 140 G HA3 0.120 4.080 3.960 -0.000 0.000 0.213 140 G C 1.406 176.410 174.900 0.173 0.000 1.141 140 G CA 0.439 45.603 45.100 0.107 0.000 0.806 140 G HN 0.363 nan 8.290 nan 0.000 0.530 141 L N -0.117 121.213 121.223 0.178 0.000 2.240 141 L HA 0.163 4.502 4.340 -0.000 0.000 0.211 141 L C 2.781 179.826 176.870 0.292 0.000 1.106 141 L CA 0.354 55.348 54.840 0.257 0.000 0.793 141 L CB -0.174 42.002 42.059 0.194 0.000 0.927 141 L HN 0.149 nan 8.230 nan 0.000 0.446 142 R N 0.467 121.106 120.500 0.231 0.000 2.113 142 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 142 R C -0.515 175.866 176.300 0.134 0.000 1.142 142 R CA 2.132 58.340 56.100 0.180 0.000 0.953 142 R CB -1.175 29.207 30.300 0.137 0.000 0.860 142 R HN 0.236 nan 8.270 nan 0.000 0.438 143 P HA -0.160 nan 4.420 nan 0.000 0.215 143 P C 0.372 177.624 177.300 -0.079 0.000 1.157 143 P CA 1.479 64.533 63.100 -0.075 0.000 0.868 143 P CB -0.238 31.334 31.700 -0.214 0.000 0.788 144 W N -1.106 120.250 121.300 0.092 0.000 2.425 144 W HA 0.003 4.663 4.660 -0.000 0.000 0.277 144 W C 2.235 178.831 176.519 0.129 0.000 1.231 144 W CA 0.243 57.651 57.345 0.104 0.000 1.248 144 W CB -0.715 28.811 29.460 0.110 0.000 1.117 144 W HN -0.100 nan 8.180 nan 0.000 0.568 145 L N -0.374 121.058 121.223 0.348 0.000 2.044 145 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 145 L C 2.255 179.258 176.870 0.221 0.000 1.075 145 L CA 1.174 56.180 54.840 0.276 0.000 0.747 145 L CB -0.699 41.478 42.059 0.197 0.000 0.903 145 L HN 0.019 nan 8.230 nan 0.000 0.435 146 L N -0.752 120.598 121.223 0.211 0.000 2.042 146 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 146 L C 2.725 179.737 176.870 0.238 0.000 1.076 146 L CA 1.288 56.303 54.840 0.293 0.000 0.749 146 L CB -0.525 41.655 42.059 0.202 0.000 0.893 146 L HN 0.226 nan 8.230 nan 0.000 0.432 147 R N -0.398 120.171 120.500 0.115 0.000 2.081 147 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 147 R C 2.305 178.582 176.300 -0.038 0.000 1.131 147 R CA 1.998 58.111 56.100 0.022 0.000 0.960 147 R CB -0.289 29.983 30.300 -0.048 0.000 0.856 147 R HN 0.264 nan 8.270 nan 0.000 0.436 148 T N 0.858 115.439 114.554 0.045 0.000 2.737 148 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 148 T C 1.715 176.404 174.700 -0.017 0.000 1.038 148 T CA 1.291 63.394 62.100 0.005 0.000 1.144 148 T CB -0.133 68.895 68.868 0.267 0.000 0.866 148 T HN 0.141 nan 8.240 nan 0.000 0.434 149 L N 0.609 121.820 121.223 -0.020 0.000 2.046 149 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 149 L C 2.767 179.392 176.870 -0.408 0.000 1.077 149 L CA 1.404 56.097 54.840 -0.244 0.000 0.747 149 L CB -0.465 41.251 42.059 -0.571 0.000 0.896 149 L HN 0.308 nan 8.230 nan 0.000 0.432 150 E N -0.472 119.543 120.200 -0.308 0.000 2.085 150 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 150 E C 1.993 178.546 176.600 -0.078 0.000 0.994 150 E CA 1.873 58.214 56.400 -0.098 0.000 0.801 150 E CB 0.109 29.888 29.700 0.133 0.000 0.743 150 E HN 0.384 nan 8.360 nan 0.000 0.453 151 T N 1.035 115.517 114.554 -0.119 0.000 2.701 151 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 151 T C 1.856 176.541 174.700 -0.025 0.000 1.040 151 T CA 1.165 63.215 62.100 -0.083 0.000 1.147 151 T CB -0.240 68.478 68.868 -0.250 0.000 0.865 151 T HN 0.143 nan 8.240 nan 0.000 0.426 152 L N 0.590 121.765 121.223 -0.079 0.000 2.043 152 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 152 L C 2.373 179.104 176.870 -0.232 0.000 1.075 152 L CA 1.314 56.037 54.840 -0.196 0.000 0.752 152 L CB -0.700 41.281 42.059 -0.131 0.000 0.891 152 L HN 0.259 nan 8.230 nan 0.000 0.432 153 L N -0.687 120.500 121.223 -0.061 0.000 2.633 153 L HA -0.108 4.231 4.340 -0.000 0.000 0.235 153 L C 2.474 179.381 176.870 0.061 0.000 1.163 153 L CA 0.582 55.456 54.840 0.057 0.000 0.859 153 L CB -0.282 41.785 42.059 0.014 0.000 0.973 153 L HN 0.201 nan 8.230 nan 0.000 0.451 154 R N -0.913 119.596 120.500 0.015 0.000 2.223 154 R HA 0.163 4.503 4.340 -0.000 0.000 0.198 154 R C 0.622 176.931 176.300 0.013 0.000 0.984 154 R CA -0.122 55.997 56.100 0.030 0.000 1.018 154 R CB 0.177 30.494 30.300 0.029 0.000 0.945 154 R HN 0.212 nan 8.270 nan 0.000 0.479 155 L N 1.513 122.711 121.223 -0.042 0.000 2.483 155 L HA 0.001 4.341 4.340 -0.000 0.000 0.277 155 L C 0.774 177.676 176.870 0.053 0.000 1.248 155 L CA 0.164 54.962 54.840 -0.070 0.000 0.825 155 L CB 0.095 42.006 42.059 -0.247 0.000 1.096 155 L HN 0.175 nan 8.230 nan 0.000 0.512 156 E N 1.478 121.712 120.200 0.056 0.000 2.360 156 E HA 0.133 4.483 4.350 -0.000 0.000 0.269 156 E C -0.659 176.074 176.600 0.221 0.000 1.022 156 E CA -0.456 56.008 56.400 0.107 0.000 0.887 156 E CB 0.723 30.458 29.700 0.058 0.000 0.990 156 E HN 0.391 nan 8.360 nan 0.000 0.426 157 R N 3.741 124.363 120.500 0.203 0.000 2.536 157 R HA 0.413 4.752 4.340 -0.000 0.000 0.279 157 R C -1.833 174.540 176.300 0.120 0.000 1.001 157 R CA -1.590 54.636 56.100 0.210 0.000 1.027 157 R CB 0.835 31.221 30.300 0.143 0.000 1.096 157 R HN 0.556 nan 8.270 nan 0.000 0.502 158 P HA 0.301 nan 4.420 nan 0.000 0.278 158 P C -1.230 176.268 177.300 0.329 0.000 1.266 158 P CA -0.346 62.807 63.100 0.089 0.000 0.807 158 P CB 0.659 32.319 31.700 -0.066 0.000 1.094 159 F N -1.146 118.984 119.950 0.300 0.000 2.613 159 F HA 0.643 5.169 4.527 -0.000 0.000 0.310 159 F C -1.707 174.156 175.800 0.106 0.000 1.085 159 F CA -1.578 56.542 58.000 0.200 0.000 0.945 159 F CB 1.184 40.253 39.000 0.116 0.000 1.298 159 F HN 0.110 nan 8.300 nan 0.000 0.455 160 L N 3.788 125.076 121.223 0.108 0.000 2.427 160 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 160 L C -1.725 175.156 176.870 0.019 0.000 0.989 160 L CA -0.605 54.157 54.840 -0.130 0.000 0.865 160 L CB 1.227 42.847 42.059 -0.732 0.000 1.209 160 L HN 0.628 nan 8.230 nan 0.000 0.430 161 V N 3.754 123.759 119.914 0.150 0.000 2.680 161 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 161 V C -0.430 175.634 176.094 -0.050 0.000 1.052 161 V CA -0.773 61.569 62.300 0.070 0.000 0.908 161 V CB 2.125 34.023 31.823 0.125 0.000 1.001 161 V HN 0.742 nan 8.190 nan 0.000 0.431 162 N N 2.500 121.144 118.700 -0.094 0.000 2.424 162 N HA 0.592 5.332 4.740 -0.000 0.000 0.271 162 N C -1.168 174.211 175.510 -0.218 0.000 0.985 162 N CA -0.185 52.775 53.050 -0.149 0.000 0.921 162 N CB 1.623 40.047 38.487 -0.105 0.000 1.149 162 N HN 0.434 nan 8.380 nan 0.000 0.492 163 V N 3.265 122.978 119.914 -0.336 0.000 2.495 163 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 163 V C -0.526 175.438 176.094 -0.217 0.000 1.031 163 V CA -0.886 61.196 62.300 -0.362 0.000 0.871 163 V CB 1.567 32.994 31.823 -0.661 0.000 0.988 163 V HN 0.679 nan 8.190 nan 0.000 0.432 164 N N 3.497 122.107 118.700 -0.149 0.000 2.296 164 N HA 0.771 5.511 4.740 -0.000 0.000 0.294 164 N C -1.463 174.008 175.510 -0.066 0.000 1.033 164 N CA -0.452 52.552 53.050 -0.077 0.000 0.839 164 N CB 2.048 40.490 38.487 -0.074 0.000 1.395 164 N HN 0.523 nan 8.380 nan 0.000 0.479 165 L N 3.253 124.467 121.223 -0.016 0.000 2.333 165 L HA 0.629 4.969 4.340 -0.000 0.000 0.280 165 L C -2.081 174.742 176.870 -0.079 0.000 1.004 165 L CA -1.679 53.139 54.840 -0.037 0.000 0.820 165 L CB 1.660 43.753 42.059 0.057 0.000 1.247 165 L HN 0.404 nan 8.230 nan 0.000 0.416 166 P HA 0.144 nan 4.420 nan 0.000 0.275 166 P C 0.882 178.095 177.300 -0.145 0.000 1.266 166 P CA -0.440 62.567 63.100 -0.155 0.000 0.793 166 P CB 1.157 32.729 31.700 -0.214 0.000 1.074 167 L N -0.376 120.768 121.223 -0.132 0.000 2.013 167 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 167 L C 1.470 178.274 176.870 -0.110 0.000 1.073 167 L CA 1.722 56.488 54.840 -0.122 0.000 0.753 167 L CB -0.554 41.440 42.059 -0.109 0.000 0.890 167 L HN 0.473 nan 8.230 nan 0.000 0.432 168 R N -0.428 119.998 120.500 -0.123 0.000 2.545 168 R HA 0.429 4.769 4.340 -0.000 0.000 0.289 168 R C -2.884 173.306 176.300 -0.184 0.000 1.327 168 R CA -1.792 54.255 56.100 -0.087 0.000 1.040 168 R CB 0.306 30.579 30.300 -0.043 0.000 1.176 168 R HN -0.102 nan 8.270 nan 0.000 0.518 169 P HA 0.089 nan 4.420 nan 0.000 0.275 169 P C -0.573 176.383 177.300 -0.574 0.000 1.228 169 P CA -0.482 62.160 63.100 -0.763 0.000 0.786 169 P CB 0.734 31.513 31.700 -1.534 0.000 0.927 170 K N 0.860 120.951 120.400 -0.516 0.000 2.860 170 K HA 0.609 4.929 4.320 -0.000 0.000 0.204 170 K C 0.133 176.774 176.600 0.068 0.000 1.127 170 K CA -0.670 55.581 56.287 -0.061 0.000 1.050 170 K CB 0.188 32.619 32.500 -0.116 0.000 0.745 170 K HN 0.576 nan 8.250 nan 0.000 0.459 171 G N 0.738 109.431 108.800 -0.180 0.000 2.336 171 G HA2 0.376 4.336 3.960 -0.000 0.000 0.286 171 G HA3 0.376 4.336 3.960 -0.000 0.000 0.286 171 G C -2.314 172.751 174.900 0.275 0.000 1.269 171 G CA -0.827 44.536 45.100 0.438 0.000 0.873 171 G HN 0.145 nan 8.290 nan 0.000 0.494 172 F N -0.141 119.874 119.950 0.108 0.000 2.639 172 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 172 F C -1.852 173.829 175.800 -0.199 0.000 1.128 172 F CA -0.819 57.151 58.000 -0.050 0.000 1.037 172 F CB 1.394 40.416 39.000 0.037 0.000 1.288 172 F HN 0.491 nan 8.300 nan 0.000 0.463 173 L N 5.007 125.687 121.223 -0.906 0.000 2.464 173 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 173 L C -1.429 174.983 176.870 -0.763 0.000 0.965 173 L CA -0.635 53.831 54.840 -0.622 0.000 0.833 173 L CB 2.079 43.925 42.059 -0.356 0.000 1.296 173 L HN 0.653 nan 8.230 nan 0.000 0.405 174 W N 2.440 123.536 121.300 -0.341 0.000 2.266 174 W HA 0.411 5.071 4.660 -0.000 0.000 0.317 174 W C 0.795 177.209 176.519 -0.176 0.000 1.310 174 W CA 0.128 57.338 57.345 -0.225 0.000 1.207 174 W CB 1.318 30.732 29.460 -0.078 0.000 1.199 174 W HN 0.455 nan 8.180 nan 0.000 0.544 175 T N 0.680 115.260 114.554 0.044 0.000 2.888 175 T HA 0.799 5.149 4.350 -0.000 0.000 0.288 175 T C -0.472 174.247 174.700 0.032 0.000 1.063 175 T CA -1.410 60.699 62.100 0.015 0.000 1.010 175 T CB 1.954 70.803 68.868 -0.032 0.000 1.214 175 T HN 0.535 nan 8.240 nan 0.000 0.533 176 R N 0.098 120.608 120.500 0.016 0.000 2.832 176 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 176 R C -0.369 175.945 176.300 0.022 0.000 0.996 176 R CA -1.061 55.048 56.100 0.015 0.000 0.977 176 R CB 1.294 31.596 30.300 0.003 0.000 1.168 176 R HN 0.772 nan 8.270 nan 0.000 0.482 177 Q N 1.478 121.295 119.800 0.028 0.000 2.337 177 Q HA 0.050 4.390 4.340 -0.000 0.000 0.270 177 Q C -0.690 175.352 176.000 0.070 0.000 1.002 177 Q CA -0.024 55.808 55.803 0.049 0.000 0.888 177 Q CB 1.075 29.848 28.738 0.058 0.000 1.222 177 Q HN 0.641 nan 8.270 nan 0.000 0.400 178 S N 3.250 119.005 115.700 0.090 0.000 2.481 178 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 178 S C -0.745 173.939 174.600 0.140 0.000 1.247 178 S CA -0.701 57.562 58.200 0.105 0.000 1.053 178 S CB 0.290 63.562 63.200 0.121 0.000 0.925 178 S HN 0.445 nan 8.310 nan 0.000 0.491 179 V N 7.267 127.253 119.914 0.120 0.000 2.378 179 V HA 0.588 4.708 4.120 -0.000 0.000 0.288 179 V C 0.166 176.331 176.094 0.117 0.000 1.016 179 V CA -0.758 61.628 62.300 0.142 0.000 0.840 179 V CB 1.043 32.936 31.823 0.118 0.000 0.994 179 V HN 0.853 nan 8.190 nan 0.000 0.431 180 R N 2.242 122.835 120.500 0.155 0.000 2.867 180 R HA 0.887 5.227 4.340 -0.000 0.000 0.268 180 R C -0.516 175.861 176.300 0.127 0.000 1.014 180 R CA -0.689 55.459 56.100 0.080 0.000 0.946 180 R CB 2.472 32.760 30.300 -0.020 0.000 1.208 180 R HN 0.779 nan 8.270 nan 0.000 0.477 181 A N 1.090 123.925 122.820 0.026 0.000 2.282 181 A HA 0.674 4.993 4.320 -0.000 0.000 0.319 181 A C -1.354 176.238 177.584 0.014 0.000 1.121 181 A CA -0.216 51.876 52.037 0.092 0.000 0.836 181 A CB 0.533 19.555 19.000 0.038 0.000 1.146 181 A HN 0.570 nan 8.150 nan 0.000 0.494 182 Y N -0.731 119.557 120.300 -0.019 0.000 2.662 182 Y HA 0.591 5.141 4.550 -0.000 0.000 0.335 182 Y C 0.220 176.126 175.900 0.011 0.000 1.066 182 Y CA -0.712 57.380 58.100 -0.013 0.000 1.116 182 Y CB 1.659 40.101 38.460 -0.029 0.000 1.308 182 Y HN 0.687 nan 8.280 nan 0.000 0.502 183 E N -0.104 120.216 120.200 0.199 0.000 2.218 183 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 183 E C -0.460 176.261 176.600 0.201 0.000 0.879 183 E CA -0.596 55.888 56.400 0.139 0.000 0.762 183 E CB 1.279 31.026 29.700 0.079 0.000 1.166 183 E HN 0.913 nan 8.360 nan 0.000 0.415 184 G N 3.702 112.608 108.800 0.176 0.000 3.090 184 G HA2 0.088 4.048 3.960 -0.000 0.000 0.259 184 G HA3 0.088 4.048 3.960 -0.000 0.000 0.259 184 G C 0.356 175.398 174.900 0.236 0.000 0.797 184 G CA -0.309 44.926 45.100 0.225 0.000 2.032 184 G HN 0.335 nan 8.290 nan 0.000 0.614 185 V N 1.210 121.291 119.914 0.279 0.000 2.452 185 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 185 V C 0.314 176.607 176.094 0.332 0.000 0.995 185 V CA 0.346 62.790 62.300 0.239 0.000 1.116 185 V CB 0.608 32.539 31.823 0.180 0.000 0.954 185 V HN 0.217 nan 8.190 nan 0.000 0.473 186 V N 7.706 127.771 119.914 0.251 0.000 2.409 186 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 186 V C -0.170 176.090 176.094 0.278 0.000 1.017 186 V CA -0.336 62.141 62.300 0.295 0.000 0.841 186 V CB 1.607 33.547 31.823 0.195 0.000 1.003 186 V HN 0.668 nan 8.190 nan 0.000 0.426 187 I N 6.686 127.454 120.570 0.330 0.000 2.389 187 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 187 I C -2.496 173.753 176.117 0.220 0.000 0.999 187 I CA -2.141 59.307 61.300 0.247 0.000 1.129 187 I CB 2.304 40.431 38.000 0.212 0.000 1.288 187 I HN 0.365 nan 8.210 nan 0.000 0.444 188 P HA 0.272 nan 4.420 nan 0.000 0.269 188 P C -0.050 177.114 177.300 -0.226 0.000 1.209 188 P CA -0.007 62.938 63.100 -0.258 0.000 0.776 188 P CB 0.833 32.378 31.700 -0.258 0.000 0.876 189 G N 0.822 109.293 108.800 -0.549 0.000 2.466 189 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 189 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 189 G C -1.986 172.195 174.900 -1.198 0.000 1.460 189 G CA -0.703 44.023 45.100 -0.623 0.000 0.791 189 G HN 0.560 nan 8.290 nan 0.000 0.505 190 E N -0.199 119.576 120.200 -0.708 0.000 2.317 190 E HA 0.497 4.847 4.350 -0.000 0.000 0.270 190 E C -1.030 175.634 176.600 0.107 0.000 0.885 190 E CA -0.993 55.150 56.400 -0.428 0.000 0.760 190 E CB 2.301 31.887 29.700 -0.190 0.000 1.227 190 E HN 0.543 nan 8.360 nan 0.000 0.434 191 D N 2.814 123.455 120.400 0.400 0.000 2.362 191 D HA 0.032 4.672 4.640 -0.000 0.000 0.242 191 D C -1.290 175.106 176.300 0.159 0.000 1.132 191 D CA -1.548 52.654 54.000 0.337 0.000 0.907 191 D CB 1.122 42.051 40.800 0.215 0.000 1.195 191 D HN 0.290 nan 8.370 nan 0.000 0.429 192 P HA -0.189 nan 4.420 nan 0.000 0.225 192 P C 1.140 178.475 177.300 0.057 0.000 1.141 192 P CA 0.985 64.135 63.100 0.082 0.000 0.774 192 P CB 0.122 31.867 31.700 0.075 0.000 0.760 193 M N -2.480 117.156 119.600 0.060 0.000 2.486 193 M HA 0.206 4.686 4.480 -0.000 0.000 0.264 193 M C 1.778 178.098 176.300 0.033 0.000 1.125 193 M CA 1.445 56.770 55.300 0.041 0.000 1.144 193 M CB -0.822 31.802 32.600 0.039 0.000 1.353 193 M HN 0.218 nan 8.290 nan 0.000 0.466 194 G N 0.420 109.243 108.800 0.038 0.000 2.551 194 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.186 194 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.186 194 G C 0.251 175.157 174.900 0.011 0.000 1.002 194 G CA -0.628 44.483 45.100 0.017 0.000 0.723 194 G HN 0.342 nan 8.290 nan 0.000 0.481 195 R N 2.018 122.541 120.500 0.039 0.000 2.490 195 R HA 0.448 4.788 4.340 -0.000 0.000 0.280 195 R C -2.289 174.033 176.300 0.036 0.000 1.077 195 R CA -1.120 55.006 56.100 0.044 0.000 1.065 195 R CB 1.013 31.354 30.300 0.069 0.000 1.003 195 R HN 0.220 nan 8.270 nan 0.000 0.470 196 P HA 0.312 nan 4.420 nan 0.000 0.281 196 P C -1.107 176.153 177.300 -0.067 0.000 1.264 196 P CA -0.247 62.746 63.100 -0.180 0.000 0.824 196 P CB 0.877 32.473 31.700 -0.172 0.000 1.092 197 F N -1.951 117.880 119.950 -0.199 0.000 2.858 197 F HA 0.567 5.094 4.527 -0.000 0.000 0.319 197 F C -2.255 173.392 175.800 -0.255 0.000 1.166 197 F CA -1.398 56.508 58.000 -0.157 0.000 0.899 197 F CB 0.440 39.317 39.000 -0.205 0.000 1.332 197 F HN 0.082 nan 8.300 nan 0.000 0.461 198 Y N 0.625 121.059 120.300 0.224 0.000 2.341 198 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 198 Y C -1.152 174.909 175.900 0.269 0.000 0.965 198 Y CA -0.969 57.234 58.100 0.171 0.000 1.108 198 Y CB 1.604 40.125 38.460 0.102 0.000 1.180 198 Y HN 0.668 nan 8.280 nan 0.000 0.458 199 W N 5.253 126.822 121.300 0.449 0.000 2.388 199 W HA 0.319 4.979 4.660 -0.000 0.000 0.308 199 W C -0.549 176.185 176.519 0.359 0.000 1.263 199 W CA -0.457 57.108 57.345 0.367 0.000 1.286 199 W CB 0.507 30.138 29.460 0.285 0.000 1.294 199 W HN 0.457 nan 8.180 nan 0.000 0.493 200 F N 4.384 124.587 119.950 0.422 0.000 2.388 200 F HA 0.640 5.167 4.527 -0.000 0.000 0.358 200 F C -0.033 175.905 175.800 0.230 0.000 1.122 200 F CA -0.870 57.281 58.000 0.252 0.000 1.056 200 F CB 0.789 39.878 39.000 0.150 0.000 1.155 200 F HN 0.326 nan 8.300 nan 0.000 0.461 201 A N 8.426 131.329 122.820 0.139 0.000 3.030 201 A HA 0.415 4.735 4.320 -0.000 0.000 0.335 201 A C -2.835 174.699 177.584 -0.084 0.000 1.089 201 A CA -1.470 50.512 52.037 -0.091 0.000 0.807 201 A CB -0.190 18.816 19.000 0.010 0.000 1.099 201 A HN 0.501 nan 8.150 nan 0.000 0.474 202 P HA 0.294 nan 4.420 nan 0.000 0.268 202 P C -0.625 176.768 177.300 0.154 0.000 1.205 202 P CA 0.219 63.337 63.100 0.031 0.000 0.771 202 P CB 0.731 32.347 31.700 -0.139 0.000 0.858 203 R N 2.430 123.079 120.500 0.247 0.000 2.626 203 R HA 0.565 4.905 4.340 -0.000 0.000 0.274 203 R C -2.982 173.172 176.300 -0.243 0.000 1.031 203 R CA -2.355 53.783 56.100 0.064 0.000 0.898 203 R CB 1.479 31.778 30.300 -0.002 0.000 1.222 203 R HN 0.203 nan 8.270 nan 0.000 0.455 204 P HA -0.013 nan 4.420 nan 0.000 0.268 204 P C 0.299 177.371 177.300 -0.380 0.000 1.205 204 P CA -0.398 62.173 63.100 -0.881 0.000 0.771 204 P CB 0.759 32.080 31.700 -0.632 0.000 0.858 205 L N 1.601 122.642 121.223 -0.303 0.000 2.551 205 L HA -0.019 4.320 4.340 -0.000 0.000 0.228 205 L C 1.391 178.196 176.870 -0.108 0.000 1.153 205 L CA 1.678 56.432 54.840 -0.143 0.000 0.851 205 L CB -0.945 41.059 42.059 -0.091 0.000 0.959 205 L HN 0.566 nan 8.230 nan 0.000 0.451 206 K N -2.274 118.048 120.400 -0.129 0.000 2.614 206 K HA 0.297 4.617 4.320 -0.000 0.000 0.293 206 K C -0.896 175.665 176.600 -0.063 0.000 1.045 206 K CA -0.710 55.533 56.287 -0.074 0.000 0.880 206 K CB 1.143 33.615 32.500 -0.047 0.000 1.552 206 K HN -0.358 nan 8.250 nan 0.000 0.404 207 E N 0.637 120.825 120.200 -0.019 0.000 2.349 207 E HA 0.403 4.753 4.350 -0.000 0.000 0.265 207 E C -0.238 176.389 176.600 0.046 0.000 1.064 207 E CA -0.350 56.060 56.400 0.016 0.000 0.886 207 E CB 1.244 30.970 29.700 0.044 0.000 1.036 207 E HN 0.660 nan 8.360 nan 0.000 0.413 208 A N 2.817 125.690 122.820 0.088 0.000 2.531 208 A HA 0.030 4.350 4.320 -0.000 0.000 0.236 208 A C 0.250 177.931 177.584 0.162 0.000 1.062 208 A CA 0.138 52.252 52.037 0.129 0.000 0.760 208 A CB 0.035 19.140 19.000 0.176 0.000 0.995 208 A HN 0.523 nan 8.150 nan 0.000 0.501 209 E N 1.228 121.466 120.200 0.063 0.000 2.318 209 E HA 0.235 4.585 4.350 -0.000 0.000 0.265 209 E C -0.499 175.891 176.600 -0.350 0.000 1.069 209 E CA -0.598 55.752 56.400 -0.084 0.000 0.893 209 E CB 0.783 30.424 29.700 -0.098 0.000 1.076 209 E HN 0.712 nan 8.360 nan 0.000 0.414 210 E N 0.277 119.987 120.200 -0.817 0.000 2.452 210 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 210 E C 0.707 176.826 176.600 -0.802 0.000 0.987 210 E CA 0.751 56.160 56.400 -1.652 0.000 0.926 210 E CB 0.417 29.321 29.700 -1.327 0.000 0.934 210 E HN 0.859 nan 8.360 nan 0.000 0.452 211 G N 2.730 111.145 108.800 -0.643 0.000 2.241 211 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 211 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 211 G C 0.556 175.427 174.900 -0.049 0.000 0.998 211 G CA 0.395 45.359 45.100 -0.227 0.000 0.621 211 G HN 0.704 nan 8.290 nan 0.000 0.519 212 T N -0.535 114.022 114.554 0.006 0.000 2.849 212 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 212 T C 1.506 176.288 174.700 0.136 0.000 1.004 212 T CA 0.701 62.843 62.100 0.070 0.000 1.021 212 T CB 1.419 70.338 68.868 0.085 0.000 1.013 212 T HN 0.285 nan 8.240 nan 0.000 0.527 213 D N 1.099 121.547 120.400 0.081 0.000 2.097 213 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 213 D C 2.021 178.367 176.300 0.077 0.000 0.989 213 D CA 1.110 55.140 54.000 0.050 0.000 0.827 213 D CB -0.455 40.348 40.800 0.004 0.000 0.966 213 D HN 0.640 nan 8.370 nan 0.000 0.456 214 R N -0.818 119.741 120.500 0.098 0.000 2.091 214 R HA -0.137 4.202 4.340 -0.000 0.000 0.238 214 R C 2.231 178.601 176.300 0.117 0.000 1.136 214 R CA 1.644 57.798 56.100 0.089 0.000 0.959 214 R CB -0.547 29.817 30.300 0.106 0.000 0.856 214 R HN 0.359 nan 8.270 nan 0.000 0.437 215 W N 0.627 121.926 121.300 -0.002 0.000 2.354 215 W HA -0.211 4.449 4.660 0.000 0.000 0.315 215 W C 2.135 178.669 176.519 0.025 0.000 1.206 215 W CA 2.167 59.516 57.345 0.007 0.000 1.290 215 W CB -0.511 28.954 29.460 0.009 0.000 1.152 215 W HN 0.180 nan 8.180 nan 0.000 0.489 216 A N 0.007 123.027 122.820 0.333 0.000 1.859 216 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 216 A C 2.024 179.595 177.584 -0.021 0.000 1.198 216 A CA 2.906 55.057 52.037 0.189 0.000 0.629 216 A CB -1.431 17.664 19.000 0.158 0.000 0.830 216 A HN 0.223 nan 8.150 nan 0.000 0.446 217 V N -0.196 119.686 119.914 -0.052 0.000 2.332 217 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 217 V C 2.991 178.972 176.094 -0.188 0.000 1.055 217 V CA 2.057 64.288 62.300 -0.116 0.000 1.038 217 V CB -1.219 30.553 31.823 -0.085 0.000 0.651 217 V HN 0.651 nan 8.190 nan 0.000 0.450 218 A N -1.210 121.488 122.820 -0.203 0.000 2.121 218 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 218 A C 2.027 179.395 177.584 -0.360 0.000 1.154 218 A CA 1.406 53.295 52.037 -0.247 0.000 0.679 218 A CB -0.350 18.516 19.000 -0.222 0.000 0.795 218 A HN 0.524 nan 8.150 nan 0.000 0.458 219 Q N -1.687 117.829 119.800 -0.474 0.000 2.360 219 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 219 Q C 1.077 176.639 176.000 -0.729 0.000 0.915 219 Q CA 0.801 56.247 55.803 -0.596 0.000 0.943 219 Q CB 0.277 28.595 28.738 -0.700 0.000 1.064 219 Q HN 0.888 nan 8.270 nan 0.000 0.511 220 G N -0.928 107.531 108.800 -0.569 0.000 2.141 220 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 220 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 220 G C -0.288 174.220 174.900 -0.653 0.000 0.984 220 G CA -0.239 44.506 45.100 -0.591 0.000 0.660 220 G HN 0.203 nan 8.290 nan 0.000 0.525 221 F N -0.050 119.723 119.950 -0.295 0.000 2.432 221 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 221 F C 0.922 176.525 175.800 -0.328 0.000 1.076 221 F CA -1.236 56.578 58.000 -0.310 0.000 1.018 221 F CB 1.603 40.470 39.000 -0.221 0.000 1.201 221 F HN -0.034 nan 8.300 nan 0.000 0.489 222 V N 1.470 121.301 119.914 -0.139 0.000 2.686 222 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 222 V C 0.080 175.978 176.094 -0.328 0.000 1.055 222 V CA -0.193 61.993 62.300 -0.190 0.000 1.050 222 V CB 1.396 33.203 31.823 -0.026 0.000 0.984 222 V HN 0.760 nan 8.190 nan 0.000 0.482 223 S N 3.594 119.114 115.700 -0.300 0.000 2.454 223 S HA 0.790 5.260 4.470 -0.000 0.000 0.306 223 S C -0.431 173.921 174.600 -0.414 0.000 1.100 223 S CA -0.187 57.803 58.200 -0.350 0.000 1.087 223 S CB 1.220 64.315 63.200 -0.174 0.000 1.019 223 S HN 1.139 nan 8.310 nan 0.000 0.480 224 A N 4.102 126.594 122.820 -0.546 0.000 2.332 224 A HA 0.673 4.993 4.320 -0.000 0.000 0.300 224 A C -0.370 177.124 177.584 -0.150 0.000 1.153 224 A CA -0.609 51.158 52.037 -0.449 0.000 0.764 224 A CB 1.174 19.673 19.000 -0.836 0.000 1.174 224 A HN 0.686 nan 8.150 nan 0.000 0.467 225 T N 5.832 120.348 114.554 -0.063 0.000 2.791 225 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 225 T C -2.842 171.887 174.700 0.049 0.000 0.999 225 T CA -1.112 61.001 62.100 0.022 0.000 0.952 225 T CB 1.493 70.349 68.868 -0.021 0.000 0.938 225 T HN 0.516 nan 8.240 nan 0.000 0.444 226 P HA 0.305 nan 4.420 nan 0.000 0.282 226 P C -0.688 176.595 177.300 -0.029 0.000 1.262 226 P CA -0.415 62.713 63.100 0.047 0.000 0.773 226 P CB 0.840 32.566 31.700 0.043 0.000 0.879 227 L N 4.069 125.241 121.223 -0.084 0.000 2.360 227 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 227 L C 1.368 178.136 176.870 -0.170 0.000 1.057 227 L CA -0.932 53.828 54.840 -0.133 0.000 0.803 227 L CB 1.015 42.973 42.059 -0.168 0.000 1.207 227 L HN 0.384 nan 8.230 nan 0.000 0.445 228 R N 2.240 122.650 120.500 -0.149 0.000 2.668 228 R HA 0.496 4.836 4.340 -0.000 0.000 0.279 228 R C -0.143 176.064 176.300 -0.155 0.000 0.976 228 R CA -0.799 55.222 56.100 -0.130 0.000 0.978 228 R CB 1.332 31.583 30.300 -0.081 0.000 1.133 228 R HN 0.636 nan 8.270 nan 0.000 0.484 229 L N -0.104 121.051 121.223 -0.113 0.000 2.354 229 L HA 0.119 4.459 4.340 -0.000 0.000 0.212 229 L C 0.450 177.266 176.870 -0.090 0.000 1.091 229 L CA 0.237 55.017 54.840 -0.100 0.000 0.828 229 L CB -0.013 42.036 42.059 -0.016 0.000 0.973 229 L HN 0.710 nan 8.230 nan 0.000 0.461 230 D N 0.718 121.082 120.400 -0.061 0.000 2.325 230 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 230 D C 0.687 176.957 176.300 -0.048 0.000 1.196 230 D CA 0.179 54.154 54.000 -0.042 0.000 0.866 230 D CB 1.358 42.147 40.800 -0.017 0.000 1.101 230 D HN 0.051 nan 8.370 nan 0.000 0.476 231 L N 2.714 123.912 121.223 -0.041 0.000 2.592 231 L HA 0.083 4.423 4.340 -0.000 0.000 0.227 231 L C 0.865 177.764 176.870 0.048 0.000 1.127 231 L CA 0.106 54.943 54.840 -0.006 0.000 0.884 231 L CB -0.052 42.011 42.059 0.007 0.000 1.065 231 L HN 0.249 nan 8.230 nan 0.000 0.457 232 T N 0.159 114.730 114.554 0.027 0.000 2.888 232 T HA -0.015 4.335 4.350 -0.000 0.000 0.301 232 T C 0.137 174.858 174.700 0.035 0.000 1.001 232 T CA -0.067 62.053 62.100 0.033 0.000 1.147 232 T CB 1.015 69.895 68.868 0.019 0.000 0.931 232 T HN -0.012 nan 8.240 nan 0.000 0.541 233 D N 2.647 123.070 120.400 0.040 0.000 2.500 233 D HA 0.160 4.800 4.640 -0.000 0.000 0.219 233 D C 0.936 177.251 176.300 0.024 0.000 1.137 233 D CA -0.659 53.363 54.000 0.036 0.000 0.946 233 D CB 0.632 41.457 40.800 0.042 0.000 1.022 233 D HN 0.456 nan 8.370 nan 0.000 0.518 234 E N 0.372 120.583 120.200 0.019 0.000 2.209 234 E HA -0.197 4.152 4.350 -0.000 0.000 0.196 234 E C 1.849 178.456 176.600 0.012 0.000 0.993 234 E CA 1.424 57.832 56.400 0.013 0.000 0.819 234 E CB -0.769 28.937 29.700 0.010 0.000 0.745 234 E HN 0.513 nan 8.360 nan 0.000 0.477 235 T N -1.993 112.569 114.554 0.013 0.000 3.155 235 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 235 T C 1.410 176.117 174.700 0.012 0.000 1.160 235 T CA 0.518 62.625 62.100 0.011 0.000 1.075 235 T CB -0.027 68.848 68.868 0.012 0.000 0.921 235 T HN -0.034 nan 8.240 nan 0.000 0.533 236 R N -1.159 119.349 120.500 0.014 0.000 2.616 236 R HA 0.520 4.860 4.340 -0.000 0.000 0.427 236 R C 0.645 176.952 176.300 0.012 0.000 1.030 236 R CA -0.114 55.994 56.100 0.013 0.000 1.133 236 R CB 0.343 30.652 30.300 0.016 0.000 1.444 236 R HN 0.274 nan 8.270 nan 0.000 0.578 237 L N -0.300 120.929 121.223 0.011 0.000 2.675 237 L HA 0.268 4.608 4.340 -0.000 0.000 0.178 237 L C 0.282 177.156 176.870 0.007 0.000 1.135 237 L CA 0.681 55.527 54.840 0.010 0.000 0.855 237 L CB -0.388 41.677 42.059 0.011 0.000 1.235 237 L HN 0.203 nan 8.230 nan 0.000 0.499 238 Q N 0.000 119.804 119.800 0.007 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481