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 2gk3_1_C DATA FIRST_RESID 8 DATA SEQUENCE LKVLFIGESW HIHXIHSKGY DSFTSSKYEE GATWLLECLR KGGVDIDYXP DATA SEQUENCE AHTVQIAFPE SIDELNRYDV IVISDIGSNT FLLQNETFYQ LKIKPNALES DATA SEQUENCE IKEYVKNGGG LLXIGGYLSF XGIEAKANYK NTVLAEVLPV IXLDGDDRVE DATA SEQUENCE KPEGICAEAV SPEHPVVNGF SDYPVFLGYN QAVARDDADV VLTINNDPLL DATA SEQUENCE VFGEYQQGKT ACFXSDCSPH WGTQQFXSWP FYTDLWVNTL QFIARK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.930 176.870 0.100 0.000 1.165 8 L CA 0.000 54.888 54.840 0.080 0.000 0.813 8 L CB 0.000 42.114 42.059 0.091 0.000 0.961 9 K N 3.409 123.882 120.400 0.121 0.000 2.334 9 K HA 0.676 4.996 4.320 -0.000 0.000 0.265 9 K C -1.484 175.289 176.600 0.288 0.000 1.039 9 K CA -0.272 56.111 56.287 0.159 0.000 0.920 9 K CB 1.341 33.887 32.500 0.077 0.000 1.160 9 K HN 0.276 nan 8.250 nan 0.000 0.451 10 V N 5.712 125.810 119.914 0.306 0.000 2.444 10 V HA 0.320 4.440 4.120 -0.000 0.000 0.294 10 V C -0.463 175.760 176.094 0.215 0.000 1.022 10 V CA -0.986 61.484 62.300 0.283 0.000 0.850 10 V CB 1.649 33.603 31.823 0.219 0.000 0.992 10 V HN 0.707 nan 8.190 nan 0.000 0.426 11 L N 5.346 126.516 121.223 -0.088 0.000 2.278 11 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 11 L C -0.988 175.856 176.870 -0.044 0.000 1.072 11 L CA -0.161 54.451 54.840 -0.381 0.000 0.819 11 L CB 0.549 41.948 42.059 -1.100 0.000 1.176 11 L HN 0.680 nan 8.230 nan 0.000 0.435 12 F N 6.379 126.314 119.950 -0.025 0.000 2.411 12 F HA 0.531 5.058 4.527 -0.000 0.000 0.352 12 F C -0.316 175.551 175.800 0.112 0.000 1.123 12 F CA -0.590 57.454 58.000 0.074 0.000 1.044 12 F CB 0.947 40.025 39.000 0.129 0.000 1.135 12 F HN 0.253 nan 8.300 nan 0.000 0.461 13 I N 6.012 126.556 120.570 -0.044 0.000 2.474 13 I HA 0.771 4.941 4.170 -0.000 0.000 0.294 13 I C 0.367 176.498 176.117 0.023 0.000 1.005 13 I CA -0.438 60.883 61.300 0.036 0.000 1.113 13 I CB 1.404 39.469 38.000 0.109 0.000 1.289 13 I HN 0.862 nan 8.210 nan 0.000 0.436 14 G N 3.442 112.292 108.800 0.082 0.000 2.443 14 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.209 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.209 14 G C -0.121 174.969 174.900 0.317 0.000 1.176 14 G CA -0.380 44.794 45.100 0.124 0.000 1.074 14 G HN 0.627 nan 8.290 nan 0.000 0.577 15 E N -0.938 119.457 120.200 0.325 0.000 2.494 15 E HA -0.198 4.152 4.350 -0.000 0.000 0.249 15 E C 0.508 177.218 176.600 0.183 0.000 1.184 15 E CA 1.874 58.487 56.400 0.356 0.000 0.727 15 E CB -2.056 27.893 29.700 0.414 0.000 1.281 15 E HN 1.860 nan 8.360 nan 0.000 0.405 16 S N -1.122 114.660 115.700 0.136 0.000 2.569 16 S HA 0.820 5.290 4.470 -0.000 0.000 0.280 16 S C -0.836 173.787 174.600 0.039 0.000 1.111 16 S CA -0.616 57.474 58.200 -0.184 0.000 0.887 16 S CB 2.260 65.413 63.200 -0.078 0.000 1.095 16 S HN 0.395 nan 8.310 nan 0.000 0.476 17 W N 0.053 121.217 121.300 -0.227 0.000 3.248 17 W HA 0.608 5.268 4.660 -0.000 0.000 0.311 17 W C -1.775 174.627 176.519 -0.194 0.000 1.258 17 W CA -0.759 56.523 57.345 -0.106 0.000 1.191 17 W CB 0.402 29.824 29.460 -0.064 0.000 1.389 17 W HN 0.704 nan 8.180 nan 0.000 0.561 18 H N 3.272 122.556 119.070 0.358 0.000 2.581 18 H HA 0.440 4.995 4.556 -0.000 0.000 0.308 18 H C -0.266 175.247 175.328 0.308 0.000 1.040 18 H CA -0.653 55.580 56.048 0.308 0.000 1.231 18 H CB 1.590 31.499 29.762 0.245 0.000 1.396 18 H HN 0.317 nan 8.280 nan 0.000 0.467 19 I N 3.578 124.391 120.570 0.406 0.000 2.371 19 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 19 I C 0.672 176.943 176.117 0.257 0.000 1.028 19 I CA -0.045 61.423 61.300 0.280 0.000 1.345 19 I CB 0.583 38.714 38.000 0.219 0.000 1.407 19 I HN 0.554 nan 8.210 nan 0.000 0.501 23 H N 4.477 123.254 119.070 -0.488 0.000 2.761 23 H HA 0.381 4.937 4.556 -0.000 0.000 0.284 23 H C -0.386 174.774 175.328 -0.280 0.000 1.105 23 H CA -0.365 55.398 56.048 -0.475 0.000 1.352 23 H CB 1.502 30.691 29.762 -0.956 0.000 1.423 23 H HN 0.355 nan 8.280 nan 0.000 0.464 24 S N 3.977 119.641 115.700 -0.059 0.000 2.422 24 S HA 0.208 4.678 4.470 -0.000 0.000 0.298 24 S C 0.292 174.919 174.600 0.045 0.000 1.118 24 S CA -0.777 57.418 58.200 -0.009 0.000 1.083 24 S CB 0.806 63.982 63.200 -0.040 0.000 0.971 24 S HN 0.507 nan 8.310 nan 0.000 0.478 25 K N 2.866 123.322 120.400 0.094 0.000 2.473 25 K HA 0.535 4.855 4.320 -0.000 0.000 0.246 25 K C 0.915 177.575 176.600 0.100 0.000 1.011 25 K CA -0.450 55.899 56.287 0.104 0.000 0.984 25 K CB 1.214 33.799 32.500 0.142 0.000 1.250 25 K HN 0.835 nan 8.250 nan 0.000 0.454 26 G N 2.281 111.128 108.800 0.079 0.000 2.583 26 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.292 26 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.292 26 G C 0.545 175.513 174.900 0.113 0.000 1.203 26 G CA 0.687 45.844 45.100 0.095 0.000 0.987 26 G HN 0.681 nan 8.290 nan 0.000 0.554 27 Y N 2.397 122.714 120.300 0.029 0.000 2.274 27 Y HA 0.094 4.644 4.550 -0.000 0.000 0.290 27 Y C 1.451 177.373 175.900 0.037 0.000 1.145 27 Y CA 2.016 60.132 58.100 0.028 0.000 1.203 27 Y CB 0.090 38.565 38.460 0.025 0.000 0.984 27 Y HN 0.476 nan 8.280 nan 0.000 0.533 28 D N -0.022 120.505 120.400 0.212 0.000 2.332 28 D HA 0.294 4.934 4.640 -0.000 0.000 0.252 28 D C -0.523 175.839 176.300 0.103 0.000 1.050 28 D CA 0.241 54.344 54.000 0.172 0.000 0.970 28 D CB 1.675 42.605 40.800 0.216 0.000 1.141 28 D HN 0.186 nan 8.370 nan 0.000 0.485 29 S N -0.265 115.499 115.700 0.106 0.000 2.541 29 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 29 S C -0.891 173.822 174.600 0.188 0.000 1.133 29 S CA -0.989 57.268 58.200 0.095 0.000 0.876 29 S CB 1.305 64.499 63.200 -0.010 0.000 1.105 29 S HN 0.443 nan 8.310 nan 0.000 0.470 30 F N -0.199 119.794 119.950 0.072 0.000 2.618 30 F HA 0.931 5.458 4.527 -0.000 0.000 0.332 30 F C -0.335 175.538 175.800 0.122 0.000 1.061 30 F CA -0.624 57.415 58.000 0.064 0.000 0.974 30 F CB 1.460 40.468 39.000 0.014 0.000 1.310 30 F HN 0.781 nan 8.300 nan 0.000 0.491 31 T N -0.553 114.070 114.554 0.116 0.000 2.887 31 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 31 T C -0.893 173.903 174.700 0.160 0.000 1.021 31 T CA -0.484 61.629 62.100 0.022 0.000 1.000 31 T CB 1.306 70.227 68.868 0.088 0.000 1.034 31 T HN 1.128 nan 8.240 nan 0.000 0.467 32 S N 1.241 117.009 115.700 0.114 0.000 2.547 32 S HA 0.781 5.251 4.470 -0.000 0.000 0.281 32 S C -0.805 173.881 174.600 0.142 0.000 1.118 32 S CA -0.817 57.494 58.200 0.186 0.000 0.947 32 S CB 1.677 65.032 63.200 0.260 0.000 1.053 32 S HN 0.809 nan 8.310 nan 0.000 0.482 33 S N 1.745 117.559 115.700 0.190 0.000 2.566 33 S HA 0.848 5.318 4.470 -0.000 0.000 0.298 33 S C -0.985 173.732 174.600 0.195 0.000 1.083 33 S CA -1.109 57.223 58.200 0.221 0.000 0.978 33 S CB 1.494 64.859 63.200 0.275 0.000 1.073 33 S HN 0.942 nan 8.310 nan 0.000 0.491 34 K N 0.596 121.126 120.400 0.217 0.000 2.557 34 K HA 0.436 4.756 4.320 -0.000 0.000 0.261 34 K C -1.907 174.831 176.600 0.230 0.000 0.932 34 K CA -0.887 55.523 56.287 0.204 0.000 0.829 34 K CB 1.014 33.605 32.500 0.151 0.000 1.358 34 K HN 0.542 nan 8.250 nan 0.000 0.430 35 Y N 1.858 122.185 120.300 0.045 0.000 2.299 35 Y HA 0.373 4.923 4.550 -0.000 0.000 0.326 35 Y C -0.750 174.992 175.900 -0.264 0.000 1.164 35 Y CA 0.256 58.245 58.100 -0.184 0.000 1.234 35 Y CB 1.357 39.689 38.460 -0.213 0.000 1.219 35 Y HN 0.759 nan 8.280 nan 0.000 0.497 36 E N 3.567 123.031 120.200 -1.226 0.000 2.408 36 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 36 E C -1.554 174.023 176.600 -1.705 0.000 0.935 36 E CA -1.114 54.553 56.400 -1.221 0.000 0.775 36 E CB 2.345 31.521 29.700 -0.873 0.000 1.277 36 E HN 0.613 nan 8.360 nan 0.000 0.455 37 E N -0.255 119.309 120.200 -1.061 0.000 2.210 37 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 37 E C 0.030 176.299 176.600 -0.552 0.000 0.883 37 E CA -0.448 55.487 56.400 -0.775 0.000 0.761 37 E CB 1.738 31.232 29.700 -0.344 0.000 1.156 37 E HN 0.682 nan 8.360 nan 0.000 0.412 38 G N 1.449 110.042 108.800 -0.345 0.000 2.986 38 G HA2 0.158 4.118 3.960 -0.000 0.000 0.213 38 G HA3 0.158 4.118 3.960 -0.000 0.000 0.213 38 G C 0.705 175.657 174.900 0.087 0.000 1.156 38 G CA 0.316 45.471 45.100 0.092 0.000 0.763 38 G HN 0.482 nan 8.290 nan 0.000 0.547 39 A N -0.086 122.702 122.820 -0.053 0.000 2.631 39 A HA 0.469 4.789 4.320 -0.000 0.000 0.294 39 A C 1.722 179.151 177.584 -0.258 0.000 1.156 39 A CA 0.542 52.510 52.037 -0.116 0.000 0.963 39 A CB -0.145 18.748 19.000 -0.179 0.000 1.202 39 A HN 0.048 nan 8.150 nan 0.000 0.523 40 T N -0.593 113.851 114.554 -0.184 0.000 2.720 40 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 40 T C 1.594 176.245 174.700 -0.080 0.000 1.037 40 T CA 1.624 63.612 62.100 -0.186 0.000 1.144 40 T CB -0.305 68.497 68.868 -0.111 0.000 0.864 40 T HN 0.778 nan 8.240 nan 0.000 0.444 41 W N 1.948 123.156 121.300 -0.152 0.000 2.329 41 W HA -0.219 4.441 4.660 -0.000 0.000 0.324 41 W C 2.095 178.566 176.519 -0.081 0.000 1.222 41 W CA 1.021 58.301 57.345 -0.108 0.000 1.270 41 W CB -0.802 28.597 29.460 -0.100 0.000 1.167 41 W HN 0.226 nan 8.180 nan 0.000 0.467 42 L N 1.722 122.839 121.223 -0.177 0.000 1.997 42 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 42 L C 2.583 179.198 176.870 -0.425 0.000 1.074 42 L CA 2.262 56.921 54.840 -0.302 0.000 0.763 42 L CB -1.310 40.584 42.059 -0.274 0.000 0.890 42 L HN 0.101 nan 8.230 nan 0.000 0.434 43 L N -0.774 120.162 121.223 -0.479 0.000 2.042 43 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 43 L C 2.631 179.299 176.870 -0.336 0.000 1.076 43 L CA 1.568 56.120 54.840 -0.481 0.000 0.749 43 L CB -0.579 41.122 42.059 -0.597 0.000 0.893 43 L HN 0.368 nan 8.230 nan 0.000 0.432 44 E N -0.379 119.627 120.200 -0.323 0.000 2.072 44 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 44 E C 2.272 178.672 176.600 -0.333 0.000 0.985 44 E CA 1.340 57.575 56.400 -0.275 0.000 0.801 44 E CB -0.296 29.277 29.700 -0.211 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.452 45 C N 0.078 119.072 119.300 -0.509 0.000 2.413 45 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 45 C C 2.615 177.458 174.990 -0.245 0.000 1.236 45 C CA 0.723 59.465 59.018 -0.459 0.000 1.735 45 C CB -1.113 26.305 27.740 -0.536 0.000 2.031 45 C HN 0.444 nan 8.230 nan 0.000 0.474 46 L N -0.198 120.895 121.223 -0.218 0.000 2.093 46 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 46 L C 2.812 179.629 176.870 -0.088 0.000 1.085 46 L CA 1.367 56.137 54.840 -0.116 0.000 0.755 46 L CB -0.598 41.394 42.059 -0.112 0.000 0.904 46 L HN 0.289 nan 8.230 nan 0.000 0.435 47 R N 0.492 120.920 120.500 -0.119 0.000 2.070 47 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 47 R C 2.209 178.468 176.300 -0.068 0.000 1.137 47 R CA 1.438 57.489 56.100 -0.082 0.000 0.945 47 R CB -0.198 30.046 30.300 -0.093 0.000 0.845 47 R HN 0.023 nan 8.270 nan 0.000 0.430 48 K N -0.934 119.408 120.400 -0.095 0.000 2.360 48 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 48 K C 1.324 177.889 176.600 -0.058 0.000 1.046 48 K CA 1.285 57.525 56.287 -0.078 0.000 0.945 48 K CB -0.061 32.378 32.500 -0.103 0.000 0.750 48 K HN 0.337 nan 8.250 nan 0.000 0.464 49 G N -1.508 107.258 108.800 -0.056 0.000 3.284 49 G HA2 0.287 4.247 3.960 -0.000 0.000 0.236 49 G HA3 0.287 4.247 3.960 -0.000 0.000 0.236 49 G C 0.682 175.581 174.900 -0.001 0.000 1.158 49 G CA 0.107 45.191 45.100 -0.026 0.000 0.774 49 G HN 0.325 nan 8.290 nan 0.000 0.545 50 G N -1.097 107.700 108.800 -0.004 0.000 2.157 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 50 G C 0.159 175.074 174.900 0.025 0.000 0.982 50 G CA 0.070 45.176 45.100 0.011 0.000 0.650 50 G HN 0.716 nan 8.290 nan 0.000 0.527 51 V N 0.995 120.923 119.914 0.024 0.000 2.465 51 V HA 0.532 4.652 4.120 -0.000 0.000 0.279 51 V C 0.116 176.234 176.094 0.039 0.000 1.045 51 V CA -0.284 62.043 62.300 0.046 0.000 0.938 51 V CB 1.824 33.682 31.823 0.059 0.000 0.986 51 V HN 0.332 nan 8.190 nan 0.000 0.467 52 D N 4.790 125.228 120.400 0.063 0.000 2.428 52 D HA 0.304 4.944 4.640 -0.000 0.000 0.221 52 D C -0.477 175.887 176.300 0.106 0.000 1.123 52 D CA -0.322 53.718 54.000 0.066 0.000 0.869 52 D CB 0.455 41.291 40.800 0.060 0.000 1.032 52 D HN 0.244 nan 8.370 nan 0.000 0.506 53 I N 2.944 123.567 120.570 0.088 0.000 2.336 53 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 53 I C -0.129 176.080 176.117 0.154 0.000 0.991 53 I CA -0.648 60.726 61.300 0.122 0.000 1.227 53 I CB 1.460 39.487 38.000 0.046 0.000 1.366 53 I HN 0.269 nan 8.210 nan 0.000 0.466 54 D N 6.212 126.743 120.400 0.219 0.000 2.396 54 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 54 D C -0.219 176.201 176.300 0.201 0.000 1.121 54 D CA -0.019 54.104 54.000 0.206 0.000 0.853 54 D CB 0.976 41.949 40.800 0.287 0.000 1.043 54 D HN 0.301 nan 8.370 nan 0.000 0.500 58 A N 0.668 123.342 122.820 -0.243 0.000 1.917 58 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 58 A C 1.935 179.429 177.584 -0.150 0.000 1.182 58 A CA 2.314 54.247 52.037 -0.172 0.000 0.633 58 A CB -1.470 17.508 19.000 -0.037 0.000 0.819 58 A HN 0.838 nan 8.150 nan 0.000 0.448 59 H N -1.789 117.297 119.070 0.027 0.000 2.457 59 H HA -0.052 4.504 4.556 -0.000 0.000 0.294 59 H C 1.674 176.999 175.328 -0.004 0.000 1.064 59 H CA 1.546 57.617 56.048 0.038 0.000 1.330 59 H CB -0.928 28.904 29.762 0.117 0.000 1.395 59 H HN 0.375 nan 8.280 nan 0.000 0.541 60 T N 1.485 115.904 114.554 -0.224 0.000 2.821 60 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 60 T C 2.381 177.067 174.700 -0.023 0.000 1.046 60 T CA 1.161 63.207 62.100 -0.090 0.000 1.139 60 T CB -0.319 68.429 68.868 -0.201 0.000 0.871 60 T HN 0.188 nan 8.240 nan 0.000 0.454 61 V N 2.063 121.935 119.914 -0.071 0.000 2.469 61 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 61 V C 2.528 178.618 176.094 -0.006 0.000 1.064 61 V CA 1.609 63.896 62.300 -0.021 0.000 1.066 61 V CB -0.788 30.850 31.823 -0.309 0.000 0.667 61 V HN 0.583 nan 8.190 nan 0.000 0.461 62 Q N -0.705 119.088 119.800 -0.013 0.000 2.230 62 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 62 Q C 2.081 178.128 176.000 0.078 0.000 0.963 62 Q CA 1.400 57.220 55.803 0.029 0.000 0.866 62 Q CB -0.018 28.753 28.738 0.056 0.000 0.931 62 Q HN 0.606 nan 8.270 nan 0.000 0.452 63 I N -0.972 119.648 120.570 0.083 0.000 3.039 63 I HA 0.091 4.261 4.170 -0.000 0.000 0.270 63 I C 0.922 177.092 176.117 0.088 0.000 1.150 63 I CA 0.313 61.663 61.300 0.084 0.000 1.448 63 I CB 0.607 38.652 38.000 0.075 0.000 1.197 63 I HN -0.083 nan 8.210 nan 0.000 0.450 64 A N 0.328 123.204 122.820 0.093 0.000 3.176 64 A HA 0.365 4.685 4.320 -0.000 0.000 0.265 64 A C -0.743 176.900 177.584 0.098 0.000 0.936 64 A CA -0.341 51.743 52.037 0.078 0.000 1.033 64 A CB -0.400 18.623 19.000 0.039 0.000 1.158 64 A HN 0.173 nan 8.150 nan 0.000 0.485 65 F N 1.562 121.523 119.950 0.018 0.000 2.404 65 F HA 0.555 5.082 4.527 -0.000 0.000 0.345 65 F C -2.149 173.678 175.800 0.046 0.000 1.110 65 F CA -2.114 55.904 58.000 0.031 0.000 1.130 65 F CB 0.992 40.025 39.000 0.055 0.000 1.129 65 F HN 0.144 nan 8.300 nan 0.000 0.500 66 P HA -0.059 nan 4.420 nan 0.000 0.255 66 P C 0.111 177.376 177.300 -0.059 0.000 1.173 66 P CA 0.650 63.560 63.100 -0.318 0.000 0.780 66 P CB 0.319 31.747 31.700 -0.452 0.000 0.758 67 E N 0.526 120.753 120.200 0.046 0.000 2.204 67 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 67 E C 0.524 177.174 176.600 0.083 0.000 0.989 67 E CA 0.772 57.234 56.400 0.104 0.000 0.824 67 E CB 0.170 29.920 29.700 0.083 0.000 0.756 67 E HN 0.316 nan 8.360 nan 0.000 0.477 68 S N 0.563 116.289 115.700 0.045 0.000 2.457 68 S HA 0.125 4.595 4.470 -0.000 0.000 0.289 68 S C 0.799 175.433 174.600 0.057 0.000 1.163 68 S CA -0.472 57.757 58.200 0.048 0.000 1.078 68 S CB 0.975 64.194 63.200 0.032 0.000 0.987 68 S HN 0.171 nan 8.310 nan 0.000 0.482 69 I N 4.369 124.988 120.570 0.082 0.000 2.423 69 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 69 I C 1.385 177.569 176.117 0.111 0.000 1.151 69 I CA 1.895 63.261 61.300 0.110 0.000 1.421 69 I CB -0.133 37.936 38.000 0.114 0.000 1.079 69 I HN 0.636 nan 8.210 nan 0.000 0.431 70 D N 0.629 121.075 120.400 0.076 0.000 2.224 70 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 70 D C 1.981 178.313 176.300 0.054 0.000 0.965 70 D CA 1.070 55.108 54.000 0.063 0.000 0.852 70 D CB -0.041 40.783 40.800 0.039 0.000 0.947 70 D HN 0.592 nan 8.370 nan 0.000 0.494 71 E N 0.318 120.544 120.200 0.043 0.000 2.072 71 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 71 E C 2.299 178.952 176.600 0.090 0.000 0.985 71 E CA 0.424 56.841 56.400 0.029 0.000 0.801 71 E CB 0.052 29.749 29.700 -0.005 0.000 0.750 71 E HN 0.269 nan 8.360 nan 0.000 0.452 72 L N 1.053 122.343 121.223 0.112 0.000 2.156 72 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 72 L C 1.890 178.975 176.870 0.359 0.000 1.095 72 L CA 0.471 55.418 54.840 0.178 0.000 0.770 72 L CB -0.376 41.679 42.059 -0.006 0.000 0.914 72 L HN 0.090 nan 8.230 nan 0.000 0.439 73 N N 0.913 119.792 118.700 0.298 0.000 2.364 73 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 73 N C 1.804 177.410 175.510 0.160 0.000 1.022 73 N CA 0.911 54.126 53.050 0.274 0.000 0.883 73 N CB -0.247 38.330 38.487 0.151 0.000 0.965 73 N HN 0.445 nan 8.380 nan 0.000 0.438 74 R N -0.733 119.786 120.500 0.032 0.000 2.189 74 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 74 R C -0.077 176.113 176.300 -0.183 0.000 1.092 74 R CA 0.635 56.650 56.100 -0.142 0.000 0.989 74 R CB -0.423 29.694 30.300 -0.306 0.000 0.876 74 R HN 0.113 nan 8.270 nan 0.000 0.457 75 Y N 1.627 122.015 120.300 0.147 0.000 2.304 75 Y HA 0.117 4.667 4.550 -0.000 0.000 0.328 75 Y C 0.842 176.897 175.900 0.258 0.000 1.123 75 Y CA -0.697 57.502 58.100 0.165 0.000 1.218 75 Y CB 1.210 39.726 38.460 0.092 0.000 1.207 75 Y HN -0.063 nan 8.280 nan 0.000 0.495 76 D N 1.207 121.807 120.400 0.334 0.000 2.213 76 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 76 D C -0.250 176.231 176.300 0.303 0.000 0.961 76 D CA 1.118 55.265 54.000 0.246 0.000 0.853 76 D CB 0.387 41.285 40.800 0.163 0.000 0.967 76 D HN 0.184 nan 8.370 nan 0.000 0.496 77 V N 1.029 121.148 119.914 0.342 0.000 2.888 77 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 77 V C -0.361 175.858 176.094 0.208 0.000 1.114 77 V CA -0.842 61.642 62.300 0.307 0.000 0.940 77 V CB 2.905 34.869 31.823 0.234 0.000 1.021 77 V HN -0.144 nan 8.190 nan 0.000 0.426 78 I N 3.191 123.841 120.570 0.134 0.000 2.404 78 I HA 0.581 4.751 4.170 -0.000 0.000 0.293 78 I C -0.732 175.359 176.117 -0.043 0.000 0.992 78 I CA -0.880 60.380 61.300 -0.066 0.000 1.149 78 I CB 2.071 39.928 38.000 -0.238 0.000 1.315 78 I HN 0.302 nan 8.210 nan 0.000 0.446 79 V N 7.258 127.098 119.914 -0.123 0.000 2.417 79 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 79 V C -0.094 175.779 176.094 -0.368 0.000 1.024 79 V CA -0.493 61.662 62.300 -0.240 0.000 0.861 79 V CB 1.857 33.480 31.823 -0.333 0.000 0.985 79 V HN 0.461 nan 8.190 nan 0.000 0.436 80 I N 3.765 124.162 120.570 -0.289 0.000 2.389 80 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 80 I C -0.221 175.760 176.117 -0.227 0.000 0.999 80 I CA -0.102 61.070 61.300 -0.213 0.000 1.129 80 I CB 1.885 39.784 38.000 -0.168 0.000 1.288 80 I HN 0.639 nan 8.210 nan 0.000 0.444 81 S N 4.630 120.227 115.700 -0.172 0.000 2.603 81 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 81 S C -0.422 174.221 174.600 0.071 0.000 1.168 81 S CA -0.473 57.692 58.200 -0.059 0.000 0.963 81 S CB 1.045 64.190 63.200 -0.091 0.000 1.078 81 S HN 0.729 nan 8.310 nan 0.000 0.477 82 D N 1.679 122.146 120.400 0.111 0.000 2.701 82 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 82 D C -0.450 175.931 176.300 0.135 0.000 1.155 82 D CA 1.588 55.670 54.000 0.137 0.000 0.649 82 D CB -0.924 39.971 40.800 0.158 0.000 1.050 82 D HN 0.676 nan 8.370 nan 0.000 0.425 83 I N -0.720 119.931 120.570 0.136 0.000 2.534 83 I HA 0.529 4.699 4.170 -0.000 0.000 0.288 83 I C 0.471 176.718 176.117 0.217 0.000 1.077 83 I CA -0.604 60.761 61.300 0.108 0.000 1.051 83 I CB 1.570 39.574 38.000 0.007 0.000 1.234 83 I HN -0.014 nan 8.210 nan 0.000 0.425 84 G N 3.397 112.254 108.800 0.094 0.000 2.476 84 G HA2 0.285 4.245 3.960 -0.000 0.000 0.286 84 G HA3 0.285 4.245 3.960 -0.000 0.000 0.286 84 G C 0.935 175.749 174.900 -0.143 0.000 1.177 84 G CA 0.129 45.224 45.100 -0.008 0.000 0.870 84 G HN 0.840 nan 8.290 nan 0.000 0.528 85 S N 1.057 116.344 115.700 -0.688 0.000 2.387 85 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 85 S C 1.914 176.412 174.600 -0.170 0.000 1.035 85 S CA 1.517 59.384 58.200 -0.556 0.000 1.014 85 S CB -0.347 62.330 63.200 -0.871 0.000 0.836 85 S HN 0.555 nan 8.310 nan 0.000 0.466 86 N N 1.708 120.289 118.700 -0.198 0.000 2.149 86 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 86 N C 1.737 177.156 175.510 -0.153 0.000 1.019 86 N CA 1.842 54.797 53.050 -0.159 0.000 0.857 86 N CB -1.122 37.262 38.487 -0.173 0.000 0.997 86 N HN 0.587 nan 8.380 nan 0.000 0.426 87 T N 0.472 114.923 114.554 -0.171 0.000 2.777 87 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 87 T C 1.761 176.290 174.700 -0.285 0.000 1.040 87 T CA 0.855 62.808 62.100 -0.244 0.000 1.141 87 T CB -0.369 68.309 68.868 -0.317 0.000 0.868 87 T HN 0.176 nan 8.240 nan 0.000 0.444 88 F N 0.882 120.716 119.950 -0.193 0.000 2.146 88 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 88 F C 2.095 177.756 175.800 -0.230 0.000 1.096 88 F CA 0.764 58.590 58.000 -0.289 0.000 1.275 88 F CB -0.425 38.397 39.000 -0.297 0.000 1.008 88 F HN 0.051 nan 8.300 nan 0.000 0.480 89 L N -0.624 120.609 121.223 0.018 0.000 2.240 89 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 89 L C 0.676 177.529 176.870 -0.029 0.000 1.106 89 L CA 0.785 55.613 54.840 -0.020 0.000 0.793 89 L CB -0.169 41.867 42.059 -0.038 0.000 0.927 89 L HN 0.100 nan 8.230 nan 0.000 0.446 90 L N 0.046 121.230 121.223 -0.066 0.000 2.892 90 L HA 0.265 4.605 4.340 -0.000 0.000 0.251 90 L C -0.158 176.680 176.870 -0.055 0.000 1.339 90 L CA -0.382 54.419 54.840 -0.065 0.000 0.900 90 L CB 0.410 42.350 42.059 -0.199 0.000 1.246 90 L HN 0.159 nan 8.230 nan 0.000 0.524 91 Q N -0.131 119.665 119.800 -0.007 0.000 2.524 91 Q HA 0.045 4.385 4.340 -0.000 0.000 0.246 91 Q C 0.775 176.834 176.000 0.098 0.000 1.063 91 Q CA -0.240 55.582 55.803 0.032 0.000 0.945 91 Q CB 0.805 29.571 28.738 0.047 0.000 1.292 91 Q HN 0.285 nan 8.270 nan 0.000 0.518 92 N N 1.258 120.053 118.700 0.159 0.000 2.094 92 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 92 N C 1.102 176.754 175.510 0.236 0.000 1.023 92 N CA 1.500 54.726 53.050 0.294 0.000 0.857 92 N CB -0.050 38.603 38.487 0.276 0.000 1.013 92 N HN 0.537 nan 8.380 nan 0.000 0.426 93 E N -0.337 119.951 120.200 0.147 0.000 2.268 93 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 93 E C 1.458 178.104 176.600 0.077 0.000 0.995 93 E CA 0.972 57.436 56.400 0.108 0.000 0.836 93 E CB -0.037 29.713 29.700 0.084 0.000 0.763 93 E HN 0.392 nan 8.360 nan 0.000 0.491 94 T N 0.713 115.312 114.554 0.075 0.000 2.698 94 T HA -0.112 4.238 4.350 -0.000 0.000 0.260 94 T C 1.484 176.195 174.700 0.018 0.000 1.044 94 T CA 0.812 62.942 62.100 0.050 0.000 1.149 94 T CB -0.360 68.546 68.868 0.063 0.000 0.864 94 T HN 0.103 nan 8.240 nan 0.000 0.419 95 F N 0.170 120.006 119.950 -0.190 0.000 2.206 95 F HA 0.067 4.593 4.527 -0.000 0.000 0.298 95 F C 1.657 177.156 175.800 -0.502 0.000 1.090 95 F CA 0.842 58.587 58.000 -0.426 0.000 1.323 95 F CB -0.015 38.578 39.000 -0.679 0.000 1.028 95 F HN 0.167 nan 8.300 nan 0.000 0.492 96 Y N -1.150 119.188 120.300 0.065 0.000 2.472 96 Y HA 0.215 4.765 4.550 -0.000 0.000 0.288 96 Y C 1.073 176.958 175.900 -0.026 0.000 1.154 96 Y CA -0.298 57.800 58.100 -0.003 0.000 1.238 96 Y CB -0.872 37.626 38.460 0.063 0.000 1.287 96 Y HN -0.188 nan 8.280 nan 0.000 0.524 97 Q N 0.844 120.738 119.800 0.157 0.000 2.318 97 Q HA 0.385 4.725 4.340 -0.000 0.000 0.222 97 Q C -0.698 175.318 176.000 0.027 0.000 1.003 97 Q CA -0.158 55.692 55.803 0.078 0.000 0.936 97 Q CB 0.866 29.652 28.738 0.080 0.000 1.204 97 Q HN 0.238 nan 8.270 nan 0.000 0.524 98 L N 1.577 122.805 121.223 0.009 0.000 2.935 98 L HA 0.342 4.682 4.340 -0.000 0.000 0.243 98 L C -0.670 176.198 176.870 -0.003 0.000 1.313 98 L CA -0.216 54.614 54.840 -0.016 0.000 0.969 98 L CB 0.010 42.048 42.059 -0.034 0.000 1.320 98 L HN 0.345 nan 8.230 nan 0.000 0.511 99 K N 0.864 121.271 120.400 0.012 0.000 2.156 99 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 99 K C -0.436 176.177 176.600 0.022 0.000 0.950 99 K CA -0.792 55.508 56.287 0.020 0.000 0.849 99 K CB 2.589 35.109 32.500 0.033 0.000 1.100 99 K HN 0.107 nan 8.250 nan 0.000 0.434 100 I N 2.824 123.408 120.570 0.023 0.000 2.441 100 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 100 I C 0.169 176.308 176.117 0.037 0.000 1.049 100 I CA 0.024 61.340 61.300 0.026 0.000 1.381 100 I CB 0.480 38.493 38.000 0.022 0.000 1.409 100 I HN 0.356 nan 8.210 nan 0.000 0.523 101 K N 6.633 127.059 120.400 0.043 0.000 2.443 101 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 101 K C -2.492 174.145 176.600 0.062 0.000 0.972 101 K CA -1.694 54.628 56.287 0.058 0.000 0.833 101 K CB 1.592 34.133 32.500 0.067 0.000 1.317 101 K HN 0.345 nan 8.250 nan 0.000 0.441 102 P HA 0.015 nan 4.420 nan 0.000 0.271 102 P C -0.729 176.622 177.300 0.085 0.000 1.216 102 P CA -0.265 62.886 63.100 0.085 0.000 0.776 102 P CB 0.391 32.156 31.700 0.109 0.000 0.881 103 N N 1.655 120.394 118.700 0.064 0.000 2.405 103 N HA 0.072 4.812 4.740 -0.000 0.000 0.260 103 N C 1.269 176.802 175.510 0.038 0.000 1.152 103 N CA 0.122 53.195 53.050 0.038 0.000 0.948 103 N CB 0.976 39.478 38.487 0.025 0.000 1.111 103 N HN 0.412 nan 8.380 nan 0.000 0.485 104 A N 5.167 127.978 122.820 -0.015 0.000 1.940 104 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 104 A C 2.204 179.705 177.584 -0.138 0.000 1.176 104 A CA 1.096 53.062 52.037 -0.118 0.000 0.631 104 A CB -0.314 18.355 19.000 -0.551 0.000 0.814 104 A HN 0.768 nan 8.150 nan 0.000 0.446 105 L N -0.875 120.259 121.223 -0.149 0.000 2.072 105 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 105 L C 2.639 179.468 176.870 -0.069 0.000 1.079 105 L CA 1.015 55.756 54.840 -0.166 0.000 0.752 105 L CB -0.617 41.366 42.059 -0.126 0.000 0.906 105 L HN 0.356 nan 8.230 nan 0.000 0.436 106 E N 0.237 120.427 120.200 -0.017 0.000 2.058 106 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 106 E C 2.321 178.957 176.600 0.061 0.000 0.997 106 E CA 1.528 57.943 56.400 0.025 0.000 0.801 106 E CB -0.261 29.462 29.700 0.038 0.000 0.746 106 E HN 0.383 nan 8.360 nan 0.000 0.450 107 S N 1.203 116.955 115.700 0.088 0.000 2.359 107 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 107 S C 2.223 176.913 174.600 0.150 0.000 1.038 107 S CA 1.311 59.598 58.200 0.145 0.000 1.051 107 S CB -0.426 62.911 63.200 0.229 0.000 0.944 107 S HN 0.203 nan 8.310 nan 0.000 0.433 108 I N 1.527 122.149 120.570 0.086 0.000 2.151 108 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 108 I C 2.574 178.762 176.117 0.118 0.000 1.080 108 I CA 1.386 62.722 61.300 0.060 0.000 1.339 108 I CB -0.345 37.584 38.000 -0.119 0.000 1.039 108 I HN 0.236 nan 8.210 nan 0.000 0.409 109 K N 0.726 121.147 120.400 0.034 0.000 2.009 109 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 109 K C 2.163 178.846 176.600 0.138 0.000 1.049 109 K CA 2.058 58.354 56.287 0.015 0.000 0.929 109 K CB -0.101 32.380 32.500 -0.032 0.000 0.714 109 K HN 0.110 nan 8.250 nan 0.000 0.440 110 E N 0.212 120.501 120.200 0.148 0.000 2.049 110 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 110 E C 1.846 178.552 176.600 0.177 0.000 1.007 110 E CA 1.856 58.351 56.400 0.158 0.000 0.809 110 E CB -0.627 29.153 29.700 0.133 0.000 0.749 110 E HN 0.419 nan 8.360 nan 0.000 0.450 111 Y N 0.152 120.502 120.300 0.082 0.000 2.062 111 Y HA -0.310 4.240 4.550 -0.000 0.000 0.276 111 Y C 2.042 177.998 175.900 0.092 0.000 1.189 111 Y CA 2.398 60.549 58.100 0.084 0.000 1.130 111 Y CB -0.529 37.981 38.460 0.083 0.000 0.959 111 Y HN 0.009 nan 8.280 nan 0.000 0.499 112 V N 1.219 121.176 119.914 0.071 0.000 2.323 112 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 112 V C 2.504 178.649 176.094 0.085 0.000 1.041 112 V CA 2.086 64.388 62.300 0.003 0.000 1.025 112 V CB -0.818 31.095 31.823 0.150 0.000 0.656 112 V HN 0.336 nan 8.190 nan 0.000 0.451 113 K N 0.867 121.404 120.400 0.228 0.000 2.127 113 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 113 K C 1.349 177.964 176.600 0.025 0.000 1.047 113 K CA 1.844 58.239 56.287 0.180 0.000 0.927 113 K CB -0.327 32.309 32.500 0.226 0.000 0.716 113 K HN 0.460 nan 8.250 nan 0.000 0.450 114 N N -0.647 118.047 118.700 -0.011 0.000 2.276 114 N HA 0.049 4.789 4.740 -0.000 0.000 0.212 114 N C 0.746 176.194 175.510 -0.103 0.000 1.127 114 N CA 0.849 53.871 53.050 -0.047 0.000 0.834 114 N CB 1.076 39.551 38.487 -0.021 0.000 1.014 114 N HN 0.482 nan 8.380 nan 0.000 0.491 115 G N -0.634 108.084 108.800 -0.136 0.000 2.255 115 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.196 115 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.196 115 G C 0.492 175.253 174.900 -0.231 0.000 0.998 115 G CA -0.282 44.733 45.100 -0.143 0.000 0.656 115 G HN 0.522 nan 8.290 nan 0.000 0.490 116 G N 0.520 109.006 108.800 -0.522 0.000 2.544 116 G HA2 0.611 4.571 3.960 -0.000 0.000 0.242 116 G HA3 0.611 4.571 3.960 -0.000 0.000 0.242 116 G C 0.658 175.397 174.900 -0.268 0.000 1.247 116 G CA 0.607 45.221 45.100 -0.811 0.000 0.840 116 G HN 1.200 nan 8.290 nan 0.000 0.578 117 G N -0.859 107.979 108.800 0.063 0.000 2.400 117 G HA2 0.528 4.488 3.960 -0.000 0.000 0.301 117 G HA3 0.528 4.488 3.960 -0.000 0.000 0.301 117 G C -1.132 173.950 174.900 0.303 0.000 1.154 117 G CA -0.420 44.793 45.100 0.188 0.000 0.852 117 G HN 0.764 nan 8.290 nan 0.000 0.511 118 L N 1.932 123.288 121.223 0.220 0.000 2.441 118 L HA 0.692 5.032 4.340 -0.000 0.000 0.270 118 L C -0.920 176.023 176.870 0.123 0.000 0.973 118 L CA -0.786 54.150 54.840 0.159 0.000 0.842 118 L CB 1.724 43.849 42.059 0.110 0.000 1.239 118 L HN 0.537 nan 8.230 nan 0.000 0.406 122 G N 2.302 111.508 108.800 0.676 0.000 2.606 122 G HA2 0.726 4.686 3.960 -0.000 0.000 0.252 122 G HA3 0.726 4.686 3.960 -0.000 0.000 0.252 122 G C 0.076 175.320 174.900 0.572 0.000 1.206 122 G CA 0.453 45.996 45.100 0.739 0.000 0.861 122 G HN 1.229 nan 8.290 nan 0.000 0.561 123 G N -1.342 107.778 108.800 0.534 0.000 2.345 123 G HA2 0.175 4.135 3.960 -0.000 0.000 0.285 123 G HA3 0.175 4.135 3.960 -0.000 0.000 0.285 123 G C -0.031 174.960 174.900 0.151 0.000 1.297 123 G CA -0.384 44.782 45.100 0.110 0.000 0.875 123 G HN 0.329 nan 8.290 nan 0.000 0.506 124 Y N -0.459 119.678 120.300 -0.271 0.000 2.373 124 Y HA 0.271 4.821 4.550 -0.000 0.000 0.293 124 Y C 2.347 178.234 175.900 -0.021 0.000 1.129 124 Y CA 0.943 58.945 58.100 -0.163 0.000 1.226 124 Y CB -0.081 38.248 38.460 -0.218 0.000 1.000 124 Y HN 0.173 nan 8.280 nan 0.000 0.549 125 L N -0.621 120.707 121.223 0.175 0.000 3.141 125 L HA 0.253 4.593 4.340 -0.000 0.000 0.267 125 L C 0.023 177.014 176.870 0.201 0.000 1.281 125 L CA 0.074 55.005 54.840 0.152 0.000 1.037 125 L CB 0.158 42.283 42.059 0.111 0.000 1.407 125 L HN -0.158 nan 8.230 nan 0.000 0.566 126 S N -1.037 114.797 115.700 0.223 0.000 2.638 126 S HA 0.751 5.221 4.470 -0.000 0.000 0.302 126 S C -0.520 174.239 174.600 0.265 0.000 1.096 126 S CA -0.623 57.662 58.200 0.141 0.000 0.953 126 S CB 1.662 64.889 63.200 0.045 0.000 1.107 126 S HN 0.098 nan 8.310 nan 0.000 0.503 130 I N 1.118 121.606 120.570 -0.137 0.000 2.668 130 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 130 I C 1.172 177.221 176.117 -0.113 0.000 1.168 130 I CA 0.986 62.137 61.300 -0.249 0.000 1.424 130 I CB 0.000 37.748 38.000 -0.421 0.000 1.377 130 I HN 0.813 nan 8.210 nan 0.000 0.560 131 E N 5.348 125.488 120.200 -0.100 0.000 2.660 131 E HA -0.346 4.004 4.350 -0.000 0.000 0.260 131 E C 0.778 177.356 176.600 -0.036 0.000 1.122 131 E CA 0.461 56.825 56.400 -0.059 0.000 0.755 131 E CB -1.685 27.983 29.700 -0.054 0.000 1.345 131 E HN 1.132 nan 8.360 nan 0.000 0.421 132 A N -1.108 121.698 122.820 -0.023 0.000 2.847 132 A HA -0.390 3.930 4.320 -0.000 0.000 0.263 132 A C 1.304 178.886 177.584 -0.005 0.000 1.391 132 A CA 2.090 54.129 52.037 0.002 0.000 0.866 132 A CB -1.646 17.354 19.000 -0.000 0.000 1.057 132 A HN 0.406 nan 8.150 nan 0.000 0.673 133 K N -0.783 119.609 120.400 -0.014 0.000 2.097 133 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 133 K C 2.427 178.999 176.600 -0.046 0.000 1.049 133 K CA 1.367 57.637 56.287 -0.029 0.000 0.933 133 K CB -0.276 32.209 32.500 -0.024 0.000 0.717 133 K HN 0.902 nan 8.250 nan 0.000 0.442 134 A N 1.507 124.322 122.820 -0.009 0.000 1.933 134 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 134 A C 1.108 178.564 177.584 -0.214 0.000 1.175 134 A CA 1.693 53.701 52.037 -0.049 0.000 0.628 134 A CB -0.522 18.576 19.000 0.162 0.000 0.814 134 A HN 0.578 nan 8.150 nan 0.000 0.444 135 N N -3.824 114.835 118.700 -0.068 0.000 2.776 135 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 135 N C 0.098 175.553 175.510 -0.091 0.000 1.112 135 N CA 1.302 54.303 53.050 -0.081 0.000 0.733 135 N CB -2.307 36.107 38.487 -0.121 0.000 1.097 135 N HN 0.586 nan 8.380 nan 0.000 0.558 136 Y N -0.009 120.302 120.300 0.019 0.000 2.421 136 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 136 Y C 2.273 178.178 175.900 0.008 0.000 1.136 136 Y CA 1.624 59.722 58.100 -0.003 0.000 1.255 136 Y CB 0.004 38.446 38.460 -0.029 0.000 0.991 136 Y HN 0.281 nan 8.280 nan 0.000 0.552 137 K N 0.437 120.934 120.400 0.162 0.000 2.147 137 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 137 K C 0.639 177.277 176.600 0.063 0.000 1.049 137 K CA 1.436 57.789 56.287 0.110 0.000 0.936 137 K CB -0.015 32.539 32.500 0.091 0.000 0.722 137 K HN 0.226 nan 8.250 nan 0.000 0.446 138 N N 1.399 120.122 118.700 0.037 0.000 2.327 138 N HA -0.008 4.732 4.740 -0.000 0.000 0.231 138 N C -0.439 175.072 175.510 0.001 0.000 1.130 138 N CA 0.419 53.477 53.050 0.013 0.000 0.845 138 N CB 0.946 39.432 38.487 -0.002 0.000 1.073 138 N HN 0.337 nan 8.380 nan 0.000 0.496 139 T N -3.881 110.682 114.554 0.015 0.000 2.926 139 T HA 0.262 4.612 4.350 -0.000 0.000 0.289 139 T C 1.524 176.233 174.700 0.014 0.000 1.054 139 T CA -0.787 61.315 62.100 0.004 0.000 1.015 139 T CB 1.599 70.462 68.868 -0.008 0.000 1.167 139 T HN -0.153 nan 8.240 nan 0.000 0.526 140 V N -0.195 119.719 119.914 -0.000 0.000 2.867 140 V HA 0.018 4.138 4.120 -0.000 0.000 0.260 140 V C 1.971 178.046 176.094 -0.032 0.000 1.099 140 V CA 1.252 63.547 62.300 -0.008 0.000 1.122 140 V CB -1.307 30.512 31.823 -0.007 0.000 0.708 140 V HN 0.710 nan 8.190 nan 0.000 0.490 141 L N 0.843 122.054 121.223 -0.021 0.000 2.418 141 L HA 0.394 4.734 4.340 -0.000 0.000 0.218 141 L C 2.575 179.406 176.870 -0.066 0.000 1.125 141 L CA 1.489 56.290 54.840 -0.066 0.000 0.835 141 L CB -0.784 41.247 42.059 -0.046 0.000 0.953 141 L HN 0.294 nan 8.230 nan 0.000 0.454 142 A N 0.315 123.136 122.820 0.001 0.000 1.908 142 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 142 A C 2.118 179.694 177.584 -0.013 0.000 1.181 142 A CA 1.897 53.947 52.037 0.022 0.000 0.627 142 A CB -0.632 18.401 19.000 0.054 0.000 0.818 142 A HN 0.711 nan 8.150 nan 0.000 0.445 143 E N -0.271 119.906 120.200 -0.038 0.000 2.347 143 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 143 E C 1.403 177.946 176.600 -0.094 0.000 1.008 143 E CA 1.113 57.504 56.400 -0.014 0.000 0.852 143 E CB -0.346 29.379 29.700 0.042 0.000 0.783 143 E HN 0.336 nan 8.360 nan 0.000 0.505 144 V N 1.621 121.359 119.914 -0.292 0.000 2.488 144 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 144 V C 1.492 177.516 176.094 -0.118 0.000 1.046 144 V CA 0.743 62.769 62.300 -0.457 0.000 1.053 144 V CB -0.470 31.050 31.823 -0.505 0.000 0.679 144 V HN 0.245 nan 8.190 nan 0.000 0.458 145 L N 2.376 123.562 121.223 -0.060 0.000 2.426 145 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 145 L C -1.139 175.768 176.870 0.061 0.000 1.169 145 L CA -1.074 53.776 54.840 0.015 0.000 0.836 145 L CB 0.249 42.331 42.059 0.038 0.000 1.112 145 L HN 0.122 nan 8.230 nan 0.000 0.465 146 P HA -0.010 nan 4.420 nan 0.000 0.253 146 P C -0.210 177.116 177.300 0.044 0.000 1.281 146 P CA 0.419 63.563 63.100 0.074 0.000 0.792 146 P CB -0.034 31.716 31.700 0.082 0.000 1.193 147 V N -3.323 116.619 119.914 0.046 0.000 3.046 147 V HA 0.591 4.711 4.120 -0.000 0.000 0.316 147 V C -0.005 176.107 176.094 0.030 0.000 1.104 147 V CA -1.391 60.916 62.300 0.011 0.000 1.006 147 V CB 2.198 33.993 31.823 -0.047 0.000 1.058 147 V HN -0.244 nan 8.190 nan 0.000 0.440 151 D N -0.100 120.306 120.400 0.010 0.000 2.346 151 D HA 0.187 4.827 4.640 -0.000 0.000 0.206 151 D C 0.525 176.831 176.300 0.010 0.000 1.001 151 D CA 0.940 54.947 54.000 0.013 0.000 0.871 151 D CB 1.113 41.916 40.800 0.006 0.000 0.943 151 D HN 0.639 nan 8.370 nan 0.000 0.518 152 G N -0.430 108.373 108.800 0.005 0.000 3.243 152 G HA2 0.102 4.062 3.960 -0.000 0.000 0.248 152 G HA3 0.102 4.062 3.960 -0.000 0.000 0.248 152 G C -0.900 174.001 174.900 0.002 0.000 1.267 152 G CA -0.444 44.656 45.100 -0.000 0.000 0.906 152 G HN -0.166 nan 8.290 nan 0.000 0.592 153 D N 0.890 121.282 120.400 -0.013 0.000 2.662 153 D HA -0.023 4.617 4.640 -0.000 0.000 0.233 153 D C 0.226 176.515 176.300 -0.019 0.000 1.129 153 D CA 0.420 54.408 54.000 -0.021 0.000 0.851 153 D CB 0.883 41.655 40.800 -0.046 0.000 1.152 153 D HN 0.396 nan 8.370 nan 0.000 0.507 154 D N 2.500 122.902 120.400 0.003 0.000 2.395 154 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 154 D C 0.348 176.614 176.300 -0.057 0.000 1.110 154 D CA -0.307 53.682 54.000 -0.018 0.000 0.835 154 D CB -0.037 40.772 40.800 0.015 0.000 0.965 154 D HN 0.210 nan 8.370 nan 0.000 0.505 155 R N 0.150 120.643 120.500 -0.011 0.000 2.590 155 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 155 R C -0.535 175.641 176.300 -0.207 0.000 1.061 155 R CA -0.178 55.928 56.100 0.009 0.000 1.081 155 R CB 1.353 31.747 30.300 0.156 0.000 0.984 155 R HN -0.069 nan 8.270 nan 0.000 0.448 156 V N 3.883 123.503 119.914 -0.489 0.000 2.350 156 V HA 0.129 4.249 4.120 -0.000 0.000 0.285 156 V C -0.203 175.648 176.094 -0.406 0.000 1.014 156 V CA -0.679 61.291 62.300 -0.550 0.000 0.831 156 V CB 1.465 32.658 31.823 -1.049 0.000 1.000 156 V HN 0.656 nan 8.190 nan 0.000 0.433 157 E N 4.761 124.891 120.200 -0.118 0.000 2.200 157 E HA 0.387 4.737 4.350 -0.000 0.000 0.283 157 E C -0.456 176.143 176.600 -0.001 0.000 1.015 157 E CA -0.496 55.928 56.400 0.040 0.000 0.819 157 E CB 1.521 31.330 29.700 0.182 0.000 1.081 157 E HN 0.366 nan 8.360 nan 0.000 0.397 158 K N 3.691 124.098 120.400 0.013 0.000 2.877 158 K HA 0.213 4.533 4.320 -0.000 0.000 0.176 158 K C -2.038 174.616 176.600 0.089 0.000 1.075 158 K CA -1.693 54.613 56.287 0.032 0.000 0.939 158 K CB 1.430 33.937 32.500 0.012 0.000 1.237 158 K HN 0.215 nan 8.250 nan 0.000 0.607 159 P HA -0.202 nan 4.420 nan 0.000 0.221 159 P C 0.878 178.236 177.300 0.097 0.000 1.145 159 P CA 1.228 64.415 63.100 0.144 0.000 0.795 159 P CB 0.398 32.171 31.700 0.120 0.000 0.775 160 E N 0.388 120.628 120.200 0.066 0.000 2.478 160 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 160 E C 0.863 177.488 176.600 0.040 0.000 1.045 160 E CA 0.682 57.110 56.400 0.046 0.000 0.868 160 E CB -0.646 29.073 29.700 0.032 0.000 0.885 160 E HN 0.155 nan 8.360 nan 0.000 0.505 161 G N 0.801 109.630 108.800 0.049 0.000 2.719 161 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 161 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 161 G C -1.163 173.754 174.900 0.028 0.000 1.201 161 G CA -0.265 44.859 45.100 0.040 0.000 0.768 161 G HN 0.333 nan 8.290 nan 0.000 0.629 162 I N 1.572 122.161 120.570 0.033 0.000 2.680 162 I HA 0.615 4.785 4.170 -0.000 0.000 0.291 162 I C 0.678 176.814 176.117 0.032 0.000 1.244 162 I CA -0.566 60.742 61.300 0.014 0.000 1.042 162 I CB 1.570 39.569 38.000 -0.002 0.000 1.277 162 I HN 1.497 nan 8.210 nan 0.000 0.423 163 C N 5.240 124.540 119.300 0.000 0.000 2.534 163 C HA 0.926 5.386 4.460 -0.000 0.000 0.385 163 C C 0.936 175.915 174.990 -0.019 0.000 1.264 163 C CA -0.415 58.612 59.018 0.015 0.000 2.342 163 C CB -0.000 27.739 27.740 -0.001 0.000 2.564 163 C HN 1.048 nan 8.230 nan 0.000 0.603 164 A N 2.084 124.927 122.820 0.038 0.000 2.351 164 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 164 A C 0.073 177.500 177.584 -0.263 0.000 1.087 164 A CA -0.118 51.839 52.037 -0.134 0.000 0.798 164 A CB 0.206 19.196 19.000 -0.018 0.000 1.033 164 A HN 0.961 nan 8.150 nan 0.000 0.488 165 E N -0.282 119.686 120.200 -0.388 0.000 2.293 165 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 165 E C -0.802 175.498 176.600 -0.500 0.000 0.879 165 E CA -0.769 55.381 56.400 -0.417 0.000 0.756 165 E CB 2.159 31.709 29.700 -0.250 0.000 1.208 165 E HN 0.844 nan 8.360 nan 0.000 0.428 166 A N 2.007 124.511 122.820 -0.527 0.000 2.289 166 A HA 0.363 4.683 4.320 -0.000 0.000 0.298 166 A C 0.740 178.212 177.584 -0.187 0.000 1.208 166 A CA -0.446 51.384 52.037 -0.345 0.000 0.845 166 A CB 0.314 19.171 19.000 -0.239 0.000 1.125 166 A HN 0.483 nan 8.150 nan 0.000 0.517 167 V N -0.326 119.497 119.914 -0.151 0.000 3.570 167 V HA 0.249 4.369 4.120 -0.000 0.000 0.257 167 V C 0.574 176.627 176.094 -0.070 0.000 1.272 167 V CA 0.858 63.094 62.300 -0.106 0.000 1.079 167 V CB 0.183 31.940 31.823 -0.111 0.000 0.829 167 V HN 0.538 nan 8.190 nan 0.000 0.454 168 S N 2.253 117.914 115.700 -0.065 0.000 2.130 168 S HA 0.467 4.936 4.470 -0.000 0.000 0.165 168 S C -2.094 172.496 174.600 -0.016 0.000 1.677 168 S CA -0.618 57.566 58.200 -0.026 0.000 1.227 168 S CB 1.282 64.480 63.200 -0.004 0.000 1.115 168 S HN 0.371 nan 8.310 nan 0.000 0.452 169 P HA -0.113 nan 4.420 nan 0.000 0.225 169 P C 1.393 178.673 177.300 -0.034 0.000 1.148 169 P CA 0.811 63.904 63.100 -0.012 0.000 0.779 169 P CB 0.190 31.893 31.700 0.004 0.000 0.780 170 E N -1.179 119.004 120.200 -0.029 0.000 2.479 170 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 170 E C 0.439 176.992 176.600 -0.078 0.000 1.049 170 E CA 0.032 56.401 56.400 -0.052 0.000 0.870 170 E CB -1.167 28.509 29.700 -0.041 0.000 0.944 170 E HN 0.330 nan 8.360 nan 0.000 0.492 171 H N 3.041 122.014 119.070 -0.161 0.000 2.928 171 H HA 0.027 4.583 4.556 -0.000 0.000 0.338 171 H C -1.443 173.713 175.328 -0.287 0.000 1.047 171 H CA -0.874 55.034 56.048 -0.233 0.000 1.435 171 H CB 1.389 30.997 29.762 -0.256 0.000 1.428 171 H HN -0.086 nan 8.280 nan 0.000 0.590 172 P HA -0.189 nan 4.420 nan 0.000 0.217 172 P C 1.675 178.833 177.300 -0.236 0.000 1.148 172 P CA 0.747 63.655 63.100 -0.320 0.000 0.834 172 P CB 0.291 31.816 31.700 -0.292 0.000 0.783 173 V N -0.034 119.779 119.914 -0.167 0.000 2.379 173 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 173 V C 2.497 178.359 176.094 -0.387 0.000 1.044 173 V CA 2.128 64.351 62.300 -0.127 0.000 1.036 173 V CB -0.731 31.064 31.823 -0.047 0.000 0.664 173 V HN 0.070 nan 8.190 nan 0.000 0.453 174 V N -2.794 116.815 119.914 -0.508 0.000 3.605 174 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 174 V C 0.838 176.331 176.094 -1.001 0.000 1.386 174 V CA -0.234 61.385 62.300 -1.136 0.000 1.053 174 V CB -0.560 31.077 31.823 -0.311 0.000 0.857 174 V HN 0.474 nan 8.190 nan 0.000 0.436 175 N N 2.422 120.805 118.700 -0.528 0.000 2.374 175 N HA 0.311 5.051 4.740 -0.000 0.000 0.269 175 N C 1.336 176.666 175.510 -0.301 0.000 1.310 175 N CA 1.886 54.752 53.050 -0.307 0.000 0.877 175 N CB 0.397 38.767 38.487 -0.196 0.000 1.096 175 N HN 0.806 nan 8.380 nan 0.000 0.484 176 G N 2.784 111.470 108.800 -0.191 0.000 2.254 176 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 176 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 176 G C 0.049 174.804 174.900 -0.241 0.000 1.003 176 G CA -0.272 44.760 45.100 -0.114 0.000 0.622 176 G HN 0.470 nan 8.290 nan 0.000 0.507 177 F N 2.431 121.997 119.950 -0.641 0.000 2.496 177 F HA 0.623 5.150 4.527 -0.000 0.000 0.344 177 F C 1.141 176.537 175.800 -0.673 0.000 1.155 177 F CA -0.581 56.655 58.000 -1.275 0.000 1.302 177 F CB 1.215 39.767 39.000 -0.747 0.000 1.159 177 F HN 0.634 nan 8.300 nan 0.000 0.595 178 S N -0.361 115.091 115.700 -0.414 0.000 2.688 178 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 178 S C -0.852 173.911 174.600 0.271 0.000 1.175 178 S CA -0.863 57.366 58.200 0.049 0.000 0.818 178 S CB 1.658 64.941 63.200 0.139 0.000 1.157 178 S HN 0.602 nan 8.310 nan 0.000 0.482 179 D N -0.030 120.540 120.400 0.284 0.000 2.735 179 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 179 D C -1.077 175.369 176.300 0.243 0.000 1.175 179 D CA 0.730 54.905 54.000 0.293 0.000 0.683 179 D CB -1.689 39.295 40.800 0.306 0.000 1.008 179 D HN 0.536 nan 8.370 nan 0.000 0.416 180 Y N 0.184 120.567 120.300 0.138 0.000 2.610 180 Y HA 0.200 4.750 4.550 -0.000 0.000 0.332 180 Y C -0.979 174.720 175.900 -0.336 0.000 1.201 180 Y CA -0.783 57.215 58.100 -0.170 0.000 1.465 180 Y CB 0.351 38.777 38.460 -0.057 0.000 1.283 180 Y HN 0.162 nan 8.280 nan 0.000 0.563 181 P HA 0.156 nan 4.420 nan 0.000 0.279 181 P C -0.851 176.258 177.300 -0.318 0.000 1.282 181 P CA -0.354 62.489 63.100 -0.429 0.000 0.788 181 P CB 1.128 32.490 31.700 -0.563 0.000 1.139 182 V N 0.347 120.072 119.914 -0.316 0.000 2.539 182 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 182 V C -0.128 175.717 176.094 -0.414 0.000 1.045 182 V CA -0.135 62.039 62.300 -0.210 0.000 0.945 182 V CB 0.208 31.977 31.823 -0.090 0.000 0.993 182 V HN 0.327 nan 8.190 nan 0.000 0.464 183 F N 4.086 123.981 119.950 -0.091 0.000 2.522 183 F HA 0.495 5.022 4.527 -0.000 0.000 0.324 183 F C 0.315 176.084 175.800 -0.051 0.000 1.077 183 F CA -0.649 57.306 58.000 -0.074 0.000 0.944 183 F CB 1.731 40.631 39.000 -0.167 0.000 1.175 183 F HN 0.184 nan 8.300 nan 0.000 0.468 184 L N 1.883 123.202 121.223 0.161 0.000 2.628 184 L HA 0.502 4.842 4.340 -0.000 0.000 0.229 184 L C 0.589 177.396 176.870 -0.104 0.000 1.137 184 L CA 0.021 54.928 54.840 0.112 0.000 0.909 184 L CB -0.599 41.603 42.059 0.239 0.000 1.137 184 L HN 0.771 nan 8.230 nan 0.000 0.470 185 G N -1.376 107.134 108.800 -0.483 0.000 2.320 185 G HA2 0.403 4.363 3.960 -0.000 0.000 0.297 185 G HA3 0.403 4.363 3.960 -0.000 0.000 0.297 185 G C -2.041 171.982 174.900 -1.461 0.000 1.344 185 G CA -0.220 44.154 45.100 -1.211 0.000 0.851 185 G HN -0.007 nan 8.290 nan 0.000 0.567 186 Y N -2.019 117.210 120.300 -1.785 0.000 2.702 186 Y HA 0.674 5.224 4.550 -0.000 0.000 0.336 186 Y C -0.811 174.641 175.900 -0.746 0.000 1.203 186 Y CA -1.625 55.750 58.100 -1.208 0.000 1.072 186 Y CB 0.444 38.473 38.460 -0.718 0.000 1.327 186 Y HN 0.552 nan 8.280 nan 0.000 0.456 187 N N 1.797 120.409 118.700 -0.148 0.000 2.497 187 N HA 0.169 4.909 4.740 -0.000 0.000 0.271 187 N C -1.105 174.308 175.510 -0.162 0.000 1.142 187 N CA -0.695 52.308 53.050 -0.078 0.000 0.965 187 N CB 0.914 39.441 38.487 0.065 0.000 1.077 187 N HN 0.653 nan 8.380 nan 0.000 0.462 188 Q N 1.629 121.304 119.800 -0.208 0.000 2.279 188 Q HA 0.614 4.954 4.340 -0.000 0.000 0.256 188 Q C -1.247 174.677 176.000 -0.126 0.000 0.937 188 Q CA -0.586 55.151 55.803 -0.110 0.000 0.933 188 Q CB 0.640 29.296 28.738 -0.136 0.000 1.189 188 Q HN 0.735 nan 8.270 nan 0.000 0.417 189 A N 3.205 125.941 122.820 -0.140 0.000 2.567 189 A HA 0.740 5.060 4.320 -0.000 0.000 0.289 189 A C -1.571 175.948 177.584 -0.108 0.000 1.177 189 A CA -0.601 51.352 52.037 -0.140 0.000 0.694 189 A CB 1.758 20.617 19.000 -0.235 0.000 1.292 189 A HN 0.503 nan 8.150 nan 0.000 0.425 190 V N 0.866 120.732 119.914 -0.080 0.000 2.487 190 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 190 V C 0.658 176.718 176.094 -0.057 0.000 1.028 190 V CA -0.305 61.956 62.300 -0.065 0.000 0.860 190 V CB 1.236 33.034 31.823 -0.041 0.000 0.991 190 V HN 1.434 nan 8.190 nan 0.000 0.427 191 A N 5.901 128.682 122.820 -0.065 0.000 2.511 191 A HA 0.361 4.681 4.320 -0.000 0.000 0.242 191 A C 0.628 178.201 177.584 -0.017 0.000 1.069 191 A CA -0.031 51.979 52.037 -0.046 0.000 0.763 191 A CB -0.004 18.964 19.000 -0.054 0.000 1.001 191 A HN 0.846 nan 8.150 nan 0.000 0.498 192 R N 1.759 122.261 120.500 0.004 0.000 2.679 192 R HA 0.019 4.359 4.340 -0.000 0.000 0.268 192 R C 0.070 176.382 176.300 0.020 0.000 1.044 192 R CA -0.402 55.710 56.100 0.020 0.000 1.105 192 R CB 0.412 30.736 30.300 0.041 0.000 0.989 192 R HN 0.768 nan 8.270 nan 0.000 0.447 193 D N 1.306 121.718 120.400 0.019 0.000 2.158 193 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 193 D C 1.021 177.337 176.300 0.027 0.000 0.995 193 D CA 1.564 55.574 54.000 0.017 0.000 0.846 193 D CB 0.075 40.884 40.800 0.015 0.000 0.941 193 D HN 0.488 nan 8.370 nan 0.000 0.456 194 D N -0.085 120.338 120.400 0.038 0.000 2.277 194 D HA 0.055 4.695 4.640 -0.000 0.000 0.208 194 D C 0.426 176.765 176.300 0.066 0.000 0.962 194 D CA 0.143 54.173 54.000 0.049 0.000 0.865 194 D CB 0.109 40.941 40.800 0.053 0.000 0.939 194 D HN 0.063 nan 8.370 nan 0.000 0.510 195 A N 0.206 123.066 122.820 0.066 0.000 2.304 195 A HA 0.295 4.615 4.320 -0.000 0.000 0.271 195 A C -0.172 177.459 177.584 0.078 0.000 1.091 195 A CA -0.321 51.768 52.037 0.087 0.000 0.812 195 A CB 0.541 19.583 19.000 0.070 0.000 1.056 195 A HN -0.051 nan 8.150 nan 0.000 0.489 196 D N 0.942 121.412 120.400 0.116 0.000 2.303 196 D HA 0.398 5.038 4.640 -0.000 0.000 0.236 196 D C -0.952 175.371 176.300 0.040 0.000 1.068 196 D CA 0.006 54.063 54.000 0.095 0.000 0.830 196 D CB 1.749 42.645 40.800 0.161 0.000 1.109 196 D HN 0.122 nan 8.370 nan 0.000 0.496 197 V N 3.280 123.182 119.914 -0.019 0.000 2.364 197 V HA 0.085 4.205 4.120 -0.000 0.000 0.272 197 V C 1.210 177.244 176.094 -0.100 0.000 1.036 197 V CA -0.327 61.925 62.300 -0.081 0.000 0.880 197 V CB 1.575 33.340 31.823 -0.096 0.000 0.991 197 V HN 0.400 nan 8.190 nan 0.000 0.460 198 V N 5.625 125.458 119.914 -0.134 0.000 2.788 198 V HA 0.271 4.391 4.120 -0.000 0.000 0.241 198 V C 0.433 176.436 176.094 -0.152 0.000 1.083 198 V CA 0.691 62.900 62.300 -0.153 0.000 1.103 198 V CB 0.168 31.861 31.823 -0.217 0.000 0.800 198 V HN 0.547 nan 8.190 nan 0.000 0.476 199 L N 0.682 121.799 121.223 -0.177 0.000 2.354 199 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 199 L C -0.161 176.532 176.870 -0.295 0.000 1.005 199 L CA -0.282 54.417 54.840 -0.236 0.000 0.819 199 L CB 2.167 44.111 42.059 -0.192 0.000 1.311 199 L HN 0.251 nan 8.230 nan 0.000 0.423 200 T N -0.328 114.029 114.554 -0.328 0.000 2.924 200 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 200 T C -0.697 173.737 174.700 -0.445 0.000 1.045 200 T CA -0.700 61.182 62.100 -0.363 0.000 1.015 200 T CB 2.471 71.171 68.868 -0.279 0.000 1.103 200 T HN 0.532 nan 8.240 nan 0.000 0.496 201 I N 2.012 122.243 120.570 -0.566 0.000 2.512 201 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 201 I C -0.062 175.681 176.117 -0.624 0.000 1.069 201 I CA -0.418 60.488 61.300 -0.658 0.000 1.056 201 I CB 1.530 38.941 38.000 -0.982 0.000 1.229 201 I HN 0.984 nan 8.210 nan 0.000 0.429 202 N N 5.045 123.533 118.700 -0.354 0.000 2.708 202 N HA -0.305 4.435 4.740 -0.000 0.000 0.251 202 N C 0.197 175.611 175.510 -0.159 0.000 1.123 202 N CA 1.776 54.712 53.050 -0.189 0.000 0.739 202 N CB -1.339 37.114 38.487 -0.056 0.000 1.113 202 N HN 0.982 nan 8.380 nan 0.000 0.561 203 N N -2.849 115.729 118.700 -0.202 0.000 2.984 203 N HA -0.175 4.565 4.740 -0.000 0.000 0.227 203 N C -1.407 174.002 175.510 -0.169 0.000 0.903 203 N CA 1.186 54.141 53.050 -0.159 0.000 0.995 203 N CB -0.542 37.884 38.487 -0.101 0.000 1.065 203 N HN 0.485 nan 8.380 nan 0.000 0.585 204 D N 0.055 120.311 120.400 -0.240 0.000 2.268 204 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 204 D C -2.405 173.694 176.300 -0.335 0.000 1.008 204 D CA -1.328 52.536 54.000 -0.227 0.000 0.939 204 D CB 0.961 41.686 40.800 -0.126 0.000 1.170 204 D HN -0.100 nan 8.370 nan 0.000 0.468 205 P HA 0.033 nan 4.420 nan 0.000 0.268 205 P C 0.247 177.276 177.300 -0.451 0.000 1.204 205 P CA -0.200 62.712 63.100 -0.314 0.000 0.768 205 P CB 0.865 32.420 31.700 -0.242 0.000 0.842 206 L N 3.787 124.715 121.223 -0.490 0.000 2.600 206 L HA 0.432 4.772 4.340 -0.000 0.000 0.213 206 L C -0.176 176.342 176.870 -0.587 0.000 1.045 206 L CA 0.942 55.377 54.840 -0.674 0.000 0.863 206 L CB -0.078 41.517 42.059 -0.774 0.000 1.189 206 L HN 0.201 nan 8.230 nan 0.000 0.484 207 L N 1.005 122.013 121.223 -0.359 0.000 2.372 207 L HA 0.714 5.054 4.340 -0.000 0.000 0.274 207 L C -1.488 175.204 176.870 -0.296 0.000 0.988 207 L CA -0.535 54.161 54.840 -0.240 0.000 0.833 207 L CB 1.704 43.721 42.059 -0.071 0.000 1.236 207 L HN -0.164 nan 8.230 nan 0.000 0.410 208 V N 4.989 124.676 119.914 -0.378 0.000 2.709 208 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 208 V C -0.900 174.931 176.094 -0.439 0.000 1.062 208 V CA -0.533 61.594 62.300 -0.287 0.000 0.901 208 V CB 1.868 33.595 31.823 -0.161 0.000 1.003 208 V HN 0.522 nan 8.190 nan 0.000 0.425 209 F N 1.623 121.586 119.950 0.021 0.000 2.540 209 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 209 F C 0.693 176.580 175.800 0.145 0.000 1.104 209 F CA -0.230 57.844 58.000 0.124 0.000 0.913 209 F CB 2.491 41.593 39.000 0.170 0.000 1.170 209 F HN 0.712 nan 8.300 nan 0.000 0.450 210 G N 1.323 110.337 108.800 0.357 0.000 2.870 210 G HA2 0.712 4.672 3.960 -0.000 0.000 0.299 210 G HA3 0.712 4.672 3.960 -0.000 0.000 0.299 210 G C -1.744 173.296 174.900 0.233 0.000 1.324 210 G CA -0.729 44.520 45.100 0.249 0.000 0.808 210 G HN 0.482 nan 8.290 nan 0.000 0.535 211 E N -1.401 118.906 120.200 0.179 0.000 2.343 211 E HA 0.502 4.852 4.350 -0.000 0.000 0.270 211 E C -2.090 174.630 176.600 0.200 0.000 0.895 211 E CA -0.729 55.762 56.400 0.153 0.000 0.767 211 E CB 3.131 32.884 29.700 0.089 0.000 1.248 211 E HN 0.429 nan 8.360 nan 0.000 0.440 212 Y N 3.083 123.408 120.300 0.041 0.000 2.333 212 Y HA 0.113 4.663 4.550 -0.000 0.000 0.324 212 Y C 0.208 176.116 175.900 0.012 0.000 1.033 212 Y CA -0.222 57.897 58.100 0.030 0.000 1.224 212 Y CB 0.227 38.709 38.460 0.035 0.000 1.120 212 Y HN 0.639 nan 8.280 nan 0.000 0.457 213 Q N 2.032 121.605 119.800 -0.380 0.000 2.146 213 Q HA -0.437 3.903 4.340 -0.000 0.000 0.412 213 Q C 0.938 176.875 176.000 -0.106 0.000 0.668 213 Q CA 2.314 57.963 55.803 -0.257 0.000 0.931 213 Q CB -0.741 27.815 28.738 -0.303 0.000 2.824 213 Q HN 0.910 nan 8.270 nan 0.000 0.873 214 Q N 0.842 120.595 119.800 -0.078 0.000 2.172 214 Q HA 0.083 4.422 4.340 -0.000 0.000 0.200 214 Q C 1.087 177.066 176.000 -0.035 0.000 0.964 214 Q CA 0.843 56.615 55.803 -0.053 0.000 0.855 214 Q CB -0.005 28.700 28.738 -0.054 0.000 0.918 214 Q HN 0.463 nan 8.270 nan 0.000 0.444 215 G N 0.706 109.503 108.800 -0.005 0.000 2.537 215 G HA2 0.306 4.266 3.960 -0.000 0.000 0.273 215 G HA3 0.306 4.266 3.960 -0.000 0.000 0.273 215 G C -0.679 174.257 174.900 0.060 0.000 1.189 215 G CA -0.502 44.603 45.100 0.008 0.000 0.881 215 G HN -0.043 nan 8.290 nan 0.000 0.535 216 K N -0.183 120.256 120.400 0.065 0.000 2.203 216 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 216 K C -0.431 176.280 176.600 0.186 0.000 0.944 216 K CA -0.554 55.805 56.287 0.120 0.000 0.829 216 K CB 2.002 34.541 32.500 0.065 0.000 1.125 216 K HN 0.653 nan 8.250 nan 0.000 0.430 217 T N -1.716 112.982 114.554 0.239 0.000 2.876 217 T HA 0.762 5.112 4.350 -0.000 0.000 0.289 217 T C -0.782 174.080 174.700 0.270 0.000 1.014 217 T CA -0.933 61.298 62.100 0.217 0.000 0.986 217 T CB 1.847 70.808 68.868 0.156 0.000 1.021 217 T HN 0.577 nan 8.240 nan 0.000 0.458 218 A N 1.114 124.046 122.820 0.187 0.000 2.401 218 A HA 0.776 5.096 4.320 -0.000 0.000 0.310 218 A C -0.620 176.979 177.584 0.024 0.000 1.075 218 A CA -0.836 51.202 52.037 0.002 0.000 0.746 218 A CB 1.275 20.296 19.000 0.034 0.000 1.277 218 A HN 1.066 nan 8.150 nan 0.000 0.425 219 C N 1.203 120.480 119.300 -0.038 0.000 2.431 219 C HA 0.719 5.179 4.460 -0.000 0.000 0.321 219 C C -0.443 174.638 174.990 0.151 0.000 1.202 219 C CA -0.523 58.591 59.018 0.161 0.000 1.398 219 C CB 0.290 28.154 27.740 0.206 0.000 2.047 219 C HN 0.824 nan 8.230 nan 0.000 0.465 223 D N 0.797 121.709 120.400 0.853 0.000 2.253 223 D HA 0.341 4.981 4.640 -0.000 0.000 0.249 223 D C 1.520 178.413 176.300 0.988 0.000 1.049 223 D CA -0.160 54.328 54.000 0.813 0.000 0.929 223 D CB 1.495 42.660 40.800 0.609 0.000 1.176 223 D HN 0.710 nan 8.370 nan 0.000 0.437 224 C N 0.652 120.390 119.300 0.729 0.000 2.500 224 C HA 0.300 4.760 4.460 -0.000 0.000 0.273 224 C C 0.852 176.211 174.990 0.614 0.000 1.428 224 C CA -0.485 58.939 59.018 0.677 0.000 1.766 224 C CB -1.005 26.747 27.740 0.020 0.000 1.817 224 C HN 0.297 nan 8.230 nan 0.000 0.543 225 S N 0.149 116.143 115.700 0.490 0.000 2.697 225 S HA 0.652 5.122 4.470 -0.000 0.000 0.289 225 S C -2.994 171.781 174.600 0.292 0.000 1.149 225 S CA -0.669 57.735 58.200 0.340 0.000 0.850 225 S CB 1.389 64.748 63.200 0.264 0.000 1.151 225 S HN 0.024 nan 8.310 nan 0.000 0.491 226 P HA 0.158 nan 4.420 nan 0.000 0.269 226 P C 0.381 177.732 177.300 0.085 0.000 1.215 226 P CA -0.069 63.130 63.100 0.165 0.000 0.780 226 P CB 0.193 31.968 31.700 0.124 0.000 0.898 227 H N 0.254 119.296 119.070 -0.046 0.000 2.562 227 H HA 0.066 4.622 4.556 -0.000 0.000 0.267 227 H C 0.978 176.485 175.328 0.298 0.000 0.959 227 H CA 0.429 56.529 56.048 0.087 0.000 1.204 227 H CB -0.516 29.267 29.762 0.036 0.000 1.430 227 H HN 0.339 nan 8.280 nan 0.000 0.545 228 W N 2.884 123.967 121.300 -0.361 0.000 2.358 228 W HA 0.130 4.790 4.660 -0.000 0.000 0.303 228 W C 1.467 178.109 176.519 0.205 0.000 1.208 228 W CA 1.192 58.459 57.345 -0.129 0.000 1.274 228 W CB -0.837 28.613 29.460 -0.016 0.000 1.138 228 W HN 0.287 nan 8.180 nan 0.000 0.515 229 G N 1.180 110.312 108.800 0.553 0.000 2.444 229 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 229 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 229 G C 0.319 175.423 174.900 0.341 0.000 1.032 229 G CA -0.172 45.297 45.100 0.614 0.000 1.137 229 G HN -0.001 nan 8.290 nan 0.000 0.430 230 T N 0.875 115.530 114.554 0.168 0.000 2.795 230 T HA 0.049 4.399 4.350 -0.000 0.000 0.314 230 T C 1.404 176.133 174.700 0.048 0.000 1.069 230 T CA -0.351 61.795 62.100 0.077 0.000 1.071 230 T CB 1.113 69.970 68.868 -0.019 0.000 0.988 230 T HN 0.342 nan 8.240 nan 0.000 0.543 231 Q N 0.084 119.878 119.800 -0.011 0.000 2.197 231 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 231 Q C 2.287 178.242 176.000 -0.076 0.000 0.984 231 Q CA 1.749 57.503 55.803 -0.082 0.000 0.869 231 Q CB -0.558 28.133 28.738 -0.078 0.000 0.906 231 Q HN 0.927 nan 8.270 nan 0.000 0.426 232 Q N -0.865 118.916 119.800 -0.032 0.000 2.046 232 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 232 Q C 0.683 176.718 176.000 0.058 0.000 0.975 232 Q CA 0.318 56.115 55.803 -0.010 0.000 0.836 232 Q CB -0.012 28.701 28.738 -0.040 0.000 0.896 232 Q HN 0.204 nan 8.270 nan 0.000 0.428 236 W N 4.726 126.002 121.300 -0.039 0.000 2.264 236 W HA 0.431 5.091 4.660 -0.000 0.000 0.331 236 W C -2.121 174.372 176.519 -0.045 0.000 1.364 236 W CA -1.023 56.331 57.345 0.016 0.000 1.253 236 W CB 0.525 30.081 29.460 0.160 0.000 1.215 236 W HN 0.061 nan 8.180 nan 0.000 0.561 237 P HA -0.233 nan 4.420 nan 0.000 0.217 237 P C 0.847 177.499 177.300 -1.081 0.000 1.148 237 P CA 1.926 64.574 63.100 -0.753 0.000 0.828 237 P CB -0.099 31.004 31.700 -0.996 0.000 0.783 238 F N -4.247 114.934 119.950 -1.281 0.000 2.693 238 F HA 0.161 4.688 4.527 -0.000 0.000 0.303 238 F C 2.000 177.140 175.800 -1.099 0.000 1.097 238 F CA -0.535 56.504 58.000 -1.601 0.000 1.330 238 F CB -1.080 36.296 39.000 -2.707 0.000 1.067 238 F HN -0.117 nan 8.300 nan 0.000 0.565 239 Y N 1.314 121.353 120.300 -0.435 0.000 2.097 239 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 239 Y C 2.410 178.314 175.900 0.007 0.000 1.152 239 Y CA 2.460 60.564 58.100 0.007 0.000 1.136 239 Y CB -0.688 37.838 38.460 0.110 0.000 0.975 239 Y HN -0.001 nan 8.280 nan 0.000 0.498 240 T N 0.251 114.807 114.554 0.003 0.000 2.708 240 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 240 T C 1.345 176.024 174.700 -0.036 0.000 1.037 240 T CA 1.542 63.625 62.100 -0.027 0.000 1.146 240 T CB -0.430 68.417 68.868 -0.034 0.000 0.865 240 T HN 0.366 nan 8.240 nan 0.000 0.435 241 D N 1.088 121.436 120.400 -0.086 0.000 2.123 241 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 241 D C 2.039 178.445 176.300 0.176 0.000 0.992 241 D CA 0.560 54.593 54.000 0.056 0.000 0.833 241 D CB -0.620 40.242 40.800 0.103 0.000 0.954 241 D HN 0.176 nan 8.370 nan 0.000 0.455 242 L N -0.159 121.036 121.223 -0.046 0.000 1.971 242 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 242 L C 2.067 178.858 176.870 -0.132 0.000 1.072 242 L CA 1.865 56.709 54.840 0.007 0.000 0.758 242 L CB -0.921 40.989 42.059 -0.248 0.000 0.889 242 L HN 0.149 nan 8.230 nan 0.000 0.433 243 W N -1.432 119.873 121.300 0.007 0.000 2.409 243 W HA -0.036 4.624 4.660 -0.000 0.000 0.299 243 W C 2.445 179.007 176.519 0.071 0.000 1.203 243 W CA 0.940 58.283 57.345 -0.003 0.000 1.298 243 W CB -0.879 28.496 29.460 -0.142 0.000 1.127 243 W HN -0.077 nan 8.180 nan 0.000 0.528 244 V N 1.475 121.533 119.914 0.240 0.000 2.255 244 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 244 V C 2.063 178.279 176.094 0.203 0.000 1.051 244 V CA 2.248 64.660 62.300 0.187 0.000 1.018 244 V CB -1.064 30.831 31.823 0.120 0.000 0.641 244 V HN 0.178 nan 8.190 nan 0.000 0.445 245 N N 0.534 119.360 118.700 0.210 0.000 2.061 245 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 245 N C 2.089 177.757 175.510 0.263 0.000 1.030 245 N CA 2.271 55.446 53.050 0.210 0.000 0.856 245 N CB -0.860 37.747 38.487 0.199 0.000 1.023 245 N HN 0.723 nan 8.380 nan 0.000 0.424 246 T N -0.512 114.235 114.554 0.322 0.000 2.821 246 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 246 T C 2.108 177.081 174.700 0.454 0.000 1.046 246 T CA 0.628 63.014 62.100 0.478 0.000 1.139 246 T CB -0.468 68.714 68.868 0.523 0.000 0.871 246 T HN 0.113 nan 8.240 nan 0.000 0.454 247 L N 0.579 122.018 121.223 0.359 0.000 2.012 247 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 247 L C 3.397 180.417 176.870 0.250 0.000 1.073 247 L CA 1.546 56.565 54.840 0.299 0.000 0.748 247 L CB -0.646 41.566 42.059 0.255 0.000 0.891 247 L HN 0.304 nan 8.230 nan 0.000 0.431 248 Q N -0.704 119.231 119.800 0.225 0.000 2.050 248 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 248 Q C 2.218 178.317 176.000 0.166 0.000 0.980 248 Q CA 1.753 57.657 55.803 0.169 0.000 0.840 248 Q CB -0.519 28.307 28.738 0.147 0.000 0.898 248 Q HN 0.422 nan 8.270 nan 0.000 0.424 249 F N 1.872 121.862 119.950 0.068 0.000 2.202 249 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 249 F C 2.052 177.880 175.800 0.047 0.000 1.082 249 F CA 1.320 59.317 58.000 -0.004 0.000 1.313 249 F CB 0.006 38.922 39.000 -0.141 0.000 1.024 249 F HN 0.109 nan 8.300 nan 0.000 0.495 250 I N -2.076 118.611 120.570 0.195 0.000 3.956 250 I HA 0.436 4.606 4.170 -0.000 0.000 0.333 250 I C 0.931 177.102 176.117 0.090 0.000 1.302 250 I CA -0.209 61.180 61.300 0.149 0.000 1.122 250 I CB -0.926 37.285 38.000 0.353 0.000 1.013 250 I HN -0.005 nan 8.210 nan 0.000 0.405 251 A N 2.279 125.151 122.820 0.086 0.000 2.498 251 A HA 0.144 4.464 4.320 -0.000 0.000 0.239 251 A C 0.584 178.181 177.584 0.021 0.000 1.068 251 A CA -0.193 51.893 52.037 0.081 0.000 0.766 251 A CB 0.069 19.122 19.000 0.088 0.000 1.003 251 A HN 0.556 nan 8.150 nan 0.000 0.497 252 R N 1.388 121.905 120.500 0.028 0.000 2.504 252 R HA 0.205 4.545 4.340 -0.000 0.000 0.291 252 R C 0.354 176.651 176.300 -0.004 0.000 0.974 252 R CA 1.383 57.478 56.100 -0.008 0.000 1.077 252 R CB -0.161 30.137 30.300 -0.004 0.000 0.926 252 R HN 1.067 nan 8.270 nan 0.000 0.407 253 K N 0.000 120.385 120.400 -0.025 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 253 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543