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_B 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 0.000 176.939 176.870 0.115 0.000 1.165 8 L CA 0.000 54.895 54.840 0.092 0.000 0.813 8 L CB 0.000 42.119 42.059 0.101 0.000 0.961 9 K N 3.361 123.844 120.400 0.139 0.000 2.293 9 K HA 0.716 5.036 4.320 -0.000 0.000 0.267 9 K C -1.545 175.255 176.600 0.334 0.000 1.010 9 K CA -0.293 56.106 56.287 0.188 0.000 0.875 9 K CB 1.556 34.116 32.500 0.100 0.000 1.106 9 K HN 0.260 nan 8.250 nan 0.000 0.450 10 V N 5.394 125.522 119.914 0.356 0.000 2.638 10 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 10 V C -0.830 175.342 176.094 0.131 0.000 1.052 10 V CA -1.028 61.443 62.300 0.285 0.000 0.885 10 V CB 1.923 33.874 31.823 0.214 0.000 0.999 10 V HN 0.682 nan 8.190 nan 0.000 0.424 11 L N 4.948 126.009 121.223 -0.270 0.000 2.264 11 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 11 L C -1.271 175.521 176.870 -0.131 0.000 1.044 11 L CA -0.259 54.264 54.840 -0.529 0.000 0.807 11 L CB 0.941 42.244 42.059 -1.260 0.000 1.192 11 L HN 0.707 nan 8.230 nan 0.000 0.425 12 F N 6.386 126.286 119.950 -0.084 0.000 2.361 12 F HA 0.480 5.007 4.527 -0.000 0.000 0.364 12 F C -0.163 175.665 175.800 0.048 0.000 1.117 12 F CA -0.580 57.441 58.000 0.035 0.000 1.071 12 F CB 0.874 39.951 39.000 0.127 0.000 1.188 12 F HN 0.288 nan 8.300 nan 0.000 0.464 13 I N 6.388 126.900 120.570 -0.097 0.000 2.354 13 I HA 0.712 4.882 4.170 -0.000 0.000 0.292 13 I C 0.496 176.643 176.117 0.050 0.000 0.989 13 I CA -0.224 61.083 61.300 0.012 0.000 1.188 13 I CB 0.952 39.022 38.000 0.116 0.000 1.342 13 I HN 0.828 nan 8.210 nan 0.000 0.457 14 G N 4.021 112.880 108.800 0.099 0.000 2.384 14 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.200 14 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.200 14 G C -0.164 174.934 174.900 0.331 0.000 1.205 14 G CA -0.575 44.616 45.100 0.153 0.000 1.116 14 G HN 0.545 nan 8.290 nan 0.000 0.547 15 E N -1.101 119.312 120.200 0.355 0.000 2.476 15 E HA -0.172 4.178 4.350 -0.000 0.000 0.251 15 E C 0.346 177.062 176.600 0.194 0.000 1.130 15 E CA 1.858 58.489 56.400 0.386 0.000 0.736 15 E CB -2.095 27.861 29.700 0.427 0.000 1.298 15 E HN 1.913 nan 8.360 nan 0.000 0.400 16 S N -1.291 114.506 115.700 0.161 0.000 2.546 16 S HA 0.827 5.297 4.470 -0.000 0.000 0.274 16 S C -0.777 173.884 174.600 0.102 0.000 1.121 16 S CA -0.725 57.362 58.200 -0.188 0.000 0.887 16 S CB 2.042 65.221 63.200 -0.035 0.000 1.094 16 S HN 0.373 nan 8.310 nan 0.000 0.474 17 W N -0.139 121.089 121.300 -0.121 0.000 3.213 17 W HA 0.668 5.328 4.660 -0.000 0.000 0.318 17 W C -1.413 175.089 176.519 -0.029 0.000 1.248 17 W CA -0.861 56.495 57.345 0.019 0.000 1.187 17 W CB 0.539 29.997 29.460 -0.003 0.000 1.403 17 W HN 0.704 nan 8.180 nan 0.000 0.556 18 H N 2.350 121.642 119.070 0.370 0.000 2.476 18 H HA 0.520 5.075 4.556 -0.000 0.000 0.328 18 H C -0.676 174.835 175.328 0.306 0.000 1.073 18 H CA -0.733 55.507 56.048 0.322 0.000 1.229 18 H CB 2.226 32.145 29.762 0.261 0.000 1.432 18 H HN 0.245 nan 8.280 nan 0.000 0.477 19 I N 3.088 123.883 120.570 0.374 0.000 2.354 19 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 19 I C 0.287 176.548 176.117 0.241 0.000 0.989 19 I CA -0.377 61.085 61.300 0.270 0.000 1.188 19 I CB 1.215 39.343 38.000 0.213 0.000 1.342 19 I HN 0.572 nan 8.210 nan 0.000 0.457 23 H N 4.482 123.271 119.070 -0.468 0.000 2.741 23 H HA 0.358 4.914 4.556 -0.000 0.000 0.282 23 H C -0.375 174.802 175.328 -0.250 0.000 1.122 23 H CA -0.493 55.289 56.048 -0.442 0.000 1.293 23 H CB 1.251 30.493 29.762 -0.868 0.000 1.415 23 H HN 0.369 nan 8.280 nan 0.000 0.472 24 S N 4.299 119.975 115.700 -0.040 0.000 2.411 24 S HA 0.146 4.616 4.470 -0.000 0.000 0.294 24 S C 0.480 175.108 174.600 0.048 0.000 1.115 24 S CA -0.806 57.396 58.200 0.003 0.000 1.071 24 S CB 0.804 63.988 63.200 -0.028 0.000 0.967 24 S HN 0.485 nan 8.310 nan 0.000 0.488 25 K N 3.256 123.713 120.400 0.095 0.000 2.357 25 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 25 K C 1.075 177.733 176.600 0.098 0.000 1.069 25 K CA -0.305 56.044 56.287 0.104 0.000 0.994 25 K CB 0.870 33.456 32.500 0.142 0.000 1.411 25 K HN 0.864 nan 8.250 nan 0.000 0.450 26 G N 2.558 111.404 108.800 0.076 0.000 2.591 26 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.298 26 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.298 26 G C 0.618 175.580 174.900 0.105 0.000 1.195 26 G CA 0.692 45.846 45.100 0.091 0.000 0.989 26 G HN 0.651 nan 8.290 nan 0.000 0.551 27 Y N 2.485 122.804 120.300 0.031 0.000 2.165 27 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 27 Y C 1.570 177.493 175.900 0.038 0.000 1.155 27 Y CA 2.171 60.289 58.100 0.029 0.000 1.164 27 Y CB 0.004 38.480 38.460 0.026 0.000 0.978 27 Y HN 0.484 nan 8.280 nan 0.000 0.513 28 D N 0.045 120.578 120.400 0.222 0.000 2.312 28 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 28 D C -0.441 175.919 176.300 0.100 0.000 1.086 28 D CA 0.312 54.416 54.000 0.174 0.000 0.948 28 D CB 1.577 42.505 40.800 0.214 0.000 1.162 28 D HN 0.189 nan 8.370 nan 0.000 0.446 29 S N 0.183 115.942 115.700 0.099 0.000 2.540 29 S HA 0.687 5.157 4.470 -0.000 0.000 0.275 29 S C -0.972 173.732 174.600 0.175 0.000 1.123 29 S CA -0.966 57.288 58.200 0.090 0.000 0.907 29 S CB 1.199 64.400 63.200 0.002 0.000 1.081 29 S HN 0.407 nan 8.310 nan 0.000 0.476 30 F N 0.648 120.637 119.950 0.066 0.000 2.579 30 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 30 F C -0.375 175.495 175.800 0.116 0.000 1.058 30 F CA -0.550 57.481 58.000 0.053 0.000 0.944 30 F CB 1.594 40.590 39.000 -0.006 0.000 1.245 30 F HN 0.759 nan 8.300 nan 0.000 0.477 31 T N -0.228 114.394 114.554 0.112 0.000 2.887 31 T HA 0.754 5.104 4.350 -0.000 0.000 0.288 31 T C -0.806 173.976 174.700 0.137 0.000 1.021 31 T CA -0.466 61.624 62.100 -0.016 0.000 1.000 31 T CB 1.306 70.156 68.868 -0.031 0.000 1.034 31 T HN 1.144 nan 8.240 nan 0.000 0.467 32 S N 0.997 116.747 115.700 0.082 0.000 2.547 32 S HA 0.754 5.224 4.470 -0.000 0.000 0.281 32 S C -0.829 173.826 174.600 0.093 0.000 1.118 32 S CA -0.809 57.491 58.200 0.167 0.000 0.947 32 S CB 1.723 65.087 63.200 0.272 0.000 1.053 32 S HN 0.770 nan 8.310 nan 0.000 0.482 33 S N 1.646 117.433 115.700 0.146 0.000 2.568 33 S HA 0.735 5.205 4.470 -0.000 0.000 0.302 33 S C -0.928 173.773 174.600 0.169 0.000 1.082 33 S CA -0.907 57.401 58.200 0.181 0.000 1.009 33 S CB 1.454 64.808 63.200 0.257 0.000 1.069 33 S HN 0.796 nan 8.310 nan 0.000 0.500 34 K N 2.001 122.513 120.400 0.186 0.000 2.615 34 K HA 0.267 4.587 4.320 -0.000 0.000 0.249 34 K C -2.113 174.578 176.600 0.152 0.000 0.977 34 K CA -0.519 55.860 56.287 0.155 0.000 0.833 34 K CB 1.218 33.798 32.500 0.133 0.000 1.208 34 K HN 0.716 nan 8.250 nan 0.000 0.443 35 Y N 3.071 123.334 120.300 -0.062 0.000 2.313 35 Y HA 0.343 4.893 4.550 -0.000 0.000 0.332 35 Y C -0.839 174.880 175.900 -0.301 0.000 1.071 35 Y CA 0.101 58.040 58.100 -0.269 0.000 1.169 35 Y CB 1.198 39.429 38.460 -0.382 0.000 1.192 35 Y HN 0.581 nan 8.280 nan 0.000 0.487 36 E N 4.415 123.867 120.200 -1.248 0.000 2.314 36 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 36 E C -1.439 174.127 176.600 -1.723 0.000 0.884 36 E CA -1.009 54.656 56.400 -1.226 0.000 0.753 36 E CB 2.166 31.376 29.700 -0.816 0.000 1.213 36 E HN 0.649 nan 8.360 nan 0.000 0.432 37 E N 0.349 119.926 120.200 -1.039 0.000 2.191 37 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 37 E C 0.325 176.579 176.600 -0.577 0.000 0.972 37 E CA -0.388 55.560 56.400 -0.752 0.000 0.804 37 E CB 1.531 31.022 29.700 -0.349 0.000 1.110 37 E HN 0.696 nan 8.360 nan 0.000 0.394 38 G N 1.495 110.057 108.800 -0.396 0.000 3.020 38 G HA2 0.170 4.130 3.960 -0.000 0.000 0.217 38 G HA3 0.170 4.130 3.960 -0.000 0.000 0.217 38 G C 0.663 175.603 174.900 0.066 0.000 1.144 38 G CA 0.216 45.342 45.100 0.043 0.000 0.760 38 G HN 0.487 nan 8.290 nan 0.000 0.548 39 A N 0.059 122.830 122.820 -0.082 0.000 2.676 39 A HA 0.476 4.796 4.320 -0.000 0.000 0.297 39 A C 1.667 179.090 177.584 -0.269 0.000 1.132 39 A CA 0.500 52.453 52.037 -0.141 0.000 0.972 39 A CB -0.206 18.658 19.000 -0.226 0.000 1.197 39 A HN 0.034 nan 8.150 nan 0.000 0.524 40 T N -0.712 113.726 114.554 -0.194 0.000 2.699 40 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 40 T C 1.564 176.227 174.700 -0.062 0.000 1.036 40 T CA 1.729 63.725 62.100 -0.173 0.000 1.147 40 T CB -0.280 68.531 68.868 -0.095 0.000 0.862 40 T HN 0.794 nan 8.240 nan 0.000 0.446 41 W N 1.458 122.665 121.300 -0.156 0.000 2.379 41 W HA -0.005 4.655 4.660 -0.000 0.000 0.307 41 W C 1.929 178.408 176.519 -0.066 0.000 1.200 41 W CA 0.453 57.732 57.345 -0.109 0.000 1.297 41 W CB -0.548 28.843 29.460 -0.115 0.000 1.140 41 W HN 0.180 nan 8.180 nan 0.000 0.507 42 L N 0.969 122.097 121.223 -0.158 0.000 2.013 42 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 42 L C 2.540 179.167 176.870 -0.405 0.000 1.073 42 L CA 1.548 56.217 54.840 -0.285 0.000 0.753 42 L CB -0.768 41.102 42.059 -0.316 0.000 0.890 42 L HN 0.048 nan 8.230 nan 0.000 0.432 43 L N -0.659 120.302 121.223 -0.436 0.000 2.093 43 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 43 L C 2.454 179.144 176.870 -0.300 0.000 1.085 43 L CA 1.277 55.866 54.840 -0.418 0.000 0.755 43 L CB -0.499 41.256 42.059 -0.506 0.000 0.904 43 L HN 0.368 nan 8.230 nan 0.000 0.435 44 E N 0.031 120.051 120.200 -0.300 0.000 2.038 44 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 44 E C 2.384 178.783 176.600 -0.335 0.000 1.000 44 E CA 2.098 58.336 56.400 -0.270 0.000 0.803 44 E CB -0.084 29.479 29.700 -0.228 0.000 0.750 44 E HN 0.467 nan 8.360 nan 0.000 0.448 45 C N 0.513 119.497 119.300 -0.527 0.000 2.398 45 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 45 C C 2.650 177.508 174.990 -0.221 0.000 1.222 45 C CA 0.759 59.515 59.018 -0.436 0.000 1.746 45 C CB -1.117 26.333 27.740 -0.483 0.000 2.039 45 C HN 0.498 nan 8.230 nan 0.000 0.470 46 L N -0.149 120.956 121.223 -0.195 0.000 2.056 46 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 46 L C 2.833 179.665 176.870 -0.062 0.000 1.078 46 L CA 1.537 56.323 54.840 -0.091 0.000 0.749 46 L CB -0.572 41.439 42.059 -0.081 0.000 0.901 46 L HN 0.321 nan 8.230 nan 0.000 0.433 47 R N -0.216 120.229 120.500 -0.091 0.000 2.115 47 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 47 R C 2.276 178.545 176.300 -0.050 0.000 1.100 47 R CA 0.895 56.961 56.100 -0.056 0.000 0.980 47 R CB -0.087 30.175 30.300 -0.063 0.000 0.875 47 R HN 0.188 nan 8.270 nan 0.000 0.445 48 K N -0.223 120.129 120.400 -0.080 0.000 2.211 48 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 48 K C 1.549 178.124 176.600 -0.041 0.000 1.050 48 K CA 1.214 57.462 56.287 -0.066 0.000 0.945 48 K CB 0.020 32.461 32.500 -0.098 0.000 0.732 48 K HN 0.265 nan 8.250 nan 0.000 0.451 49 G N -0.454 108.324 108.800 -0.037 0.000 3.061 49 G HA2 0.078 4.038 3.960 -0.000 0.000 0.208 49 G HA3 0.078 4.038 3.960 -0.000 0.000 0.208 49 G C 0.697 175.606 174.900 0.015 0.000 1.175 49 G CA 0.314 45.413 45.100 -0.003 0.000 0.812 49 G HN 0.433 nan 8.290 nan 0.000 0.523 50 G N -1.024 107.780 108.800 0.007 0.000 2.160 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 50 G C 0.233 175.154 174.900 0.035 0.000 1.008 50 G CA 0.177 45.288 45.100 0.019 0.000 0.724 50 G HN 0.705 nan 8.290 nan 0.000 0.514 51 V N 0.610 120.547 119.914 0.038 0.000 2.530 51 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 51 V C 0.489 176.618 176.094 0.059 0.000 1.048 51 V CA -0.364 61.973 62.300 0.063 0.000 0.997 51 V CB 1.741 33.611 31.823 0.078 0.000 0.987 51 V HN 0.352 nan 8.190 nan 0.000 0.477 52 D N 4.863 125.312 120.400 0.081 0.000 2.365 52 D HA 0.235 4.875 4.640 -0.000 0.000 0.237 52 D C -0.458 175.920 176.300 0.130 0.000 1.190 52 D CA -0.236 53.816 54.000 0.088 0.000 0.867 52 D CB 0.346 41.196 40.800 0.083 0.000 1.050 52 D HN 0.215 nan 8.370 nan 0.000 0.491 53 I N 3.327 123.963 120.570 0.109 0.000 2.336 53 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 53 I C -0.189 176.022 176.117 0.157 0.000 0.991 53 I CA -0.663 60.718 61.300 0.134 0.000 1.227 53 I CB 1.463 39.503 38.000 0.066 0.000 1.366 53 I HN 0.239 nan 8.210 nan 0.000 0.466 54 D N 6.222 126.745 120.400 0.205 0.000 2.329 54 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 54 D C -0.216 176.192 176.300 0.181 0.000 1.088 54 D CA -0.041 54.071 54.000 0.186 0.000 0.835 54 D CB 1.139 42.088 40.800 0.248 0.000 1.078 54 D HN 0.297 nan 8.370 nan 0.000 0.495 58 A N 0.583 123.271 122.820 -0.220 0.000 1.883 58 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 58 A C 1.833 179.347 177.584 -0.116 0.000 1.186 58 A CA 2.298 54.255 52.037 -0.134 0.000 0.624 58 A CB -1.436 17.568 19.000 0.008 0.000 0.822 58 A HN 0.855 nan 8.150 nan 0.000 0.444 59 H N -1.685 117.423 119.070 0.063 0.000 2.457 59 H HA -0.081 4.475 4.556 -0.000 0.000 0.297 59 H C 1.697 177.027 175.328 0.005 0.000 1.092 59 H CA 1.607 57.683 56.048 0.047 0.000 1.309 59 H CB -0.929 28.903 29.762 0.117 0.000 1.382 59 H HN 0.368 nan 8.280 nan 0.000 0.535 60 T N 1.328 115.773 114.554 -0.181 0.000 2.821 60 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 60 T C 2.409 177.105 174.700 -0.007 0.000 1.046 60 T CA 1.089 63.152 62.100 -0.061 0.000 1.139 60 T CB -0.284 68.487 68.868 -0.161 0.000 0.871 60 T HN 0.170 nan 8.240 nan 0.000 0.454 61 V N 1.785 121.672 119.914 -0.046 0.000 2.332 61 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 61 V C 2.699 178.798 176.094 0.008 0.000 1.055 61 V CA 1.655 63.961 62.300 0.011 0.000 1.038 61 V CB -0.635 31.027 31.823 -0.268 0.000 0.651 61 V HN 0.518 nan 8.190 nan 0.000 0.450 62 Q N -1.138 118.649 119.800 -0.022 0.000 2.135 62 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 62 Q C 2.148 178.190 176.000 0.070 0.000 0.981 62 Q CA 1.704 57.518 55.803 0.019 0.000 0.856 62 Q CB -0.015 28.749 28.738 0.043 0.000 0.902 62 Q HN 0.591 nan 8.270 nan 0.000 0.425 63 I N -2.076 118.540 120.570 0.077 0.000 3.939 63 I HA 0.065 4.235 4.170 -0.000 0.000 0.313 63 I C 0.799 176.963 176.117 0.078 0.000 1.274 63 I CA 0.236 61.582 61.300 0.077 0.000 1.301 63 I CB 0.793 38.836 38.000 0.072 0.000 1.105 63 I HN -0.056 nan 8.210 nan 0.000 0.427 64 A N -0.361 122.513 122.820 0.091 0.000 2.474 64 A HA 0.198 4.518 4.320 -0.000 0.000 0.249 64 A C -0.154 177.480 177.584 0.083 0.000 0.891 64 A CA -0.455 51.626 52.037 0.073 0.000 1.135 64 A CB -0.501 18.523 19.000 0.039 0.000 1.191 64 A HN 0.137 nan 8.150 nan 0.000 0.471 65 F N 2.132 122.088 119.950 0.010 0.000 2.608 65 F HA 0.385 4.912 4.527 -0.000 0.000 0.380 65 F C -2.030 173.796 175.800 0.043 0.000 1.083 65 F CA -1.191 56.825 58.000 0.025 0.000 1.266 65 F CB 0.453 39.481 39.000 0.046 0.000 1.076 65 F HN 0.077 nan 8.300 nan 0.000 0.574 66 P HA -0.061 nan 4.420 nan 0.000 0.260 66 P C 0.045 177.303 177.300 -0.071 0.000 1.185 66 P CA 0.508 63.410 63.100 -0.330 0.000 0.763 66 P CB 0.561 31.982 31.700 -0.465 0.000 0.776 67 E N 1.495 121.717 120.200 0.037 0.000 2.285 67 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 67 E C 0.209 176.867 176.600 0.096 0.000 0.997 67 E CA 0.491 56.956 56.400 0.109 0.000 0.845 67 E CB 0.305 30.054 29.700 0.082 0.000 0.782 67 E HN 0.314 nan 8.360 nan 0.000 0.491 68 S N -0.894 114.841 115.700 0.057 0.000 2.542 68 S HA 0.261 4.731 4.470 -0.000 0.000 0.293 68 S C 0.474 175.111 174.600 0.062 0.000 1.089 68 S CA -0.782 57.457 58.200 0.064 0.000 0.961 68 S CB 1.276 64.505 63.200 0.049 0.000 1.062 68 S HN 0.344 nan 8.310 nan 0.000 0.483 69 I N 2.531 123.152 120.570 0.086 0.000 2.567 69 I HA -0.110 4.060 4.170 -0.000 0.000 0.257 69 I C 1.288 177.467 176.117 0.103 0.000 1.184 69 I CA 1.637 63.004 61.300 0.111 0.000 1.451 69 I CB -0.066 38.014 38.000 0.133 0.000 1.089 69 I HN 0.653 nan 8.210 nan 0.000 0.441 70 D N 0.915 121.357 120.400 0.069 0.000 2.123 70 D HA -0.280 4.360 4.640 -0.000 0.000 0.196 70 D C 1.879 178.204 176.300 0.042 0.000 0.992 70 D CA 1.653 55.685 54.000 0.053 0.000 0.833 70 D CB -0.133 40.686 40.800 0.032 0.000 0.954 70 D HN 0.602 nan 8.370 nan 0.000 0.455 71 E N 0.209 120.426 120.200 0.028 0.000 2.150 71 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 71 E C 2.334 178.962 176.600 0.045 0.000 0.985 71 E CA 0.233 56.637 56.400 0.007 0.000 0.814 71 E CB 0.082 29.773 29.700 -0.014 0.000 0.752 71 E HN 0.231 nan 8.360 nan 0.000 0.466 72 L N 0.796 122.070 121.223 0.085 0.000 2.217 72 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 72 L C 1.753 178.807 176.870 0.306 0.000 1.107 72 L CA 0.371 55.301 54.840 0.151 0.000 0.783 72 L CB -0.204 41.862 42.059 0.010 0.000 0.919 72 L HN 0.101 nan 8.230 nan 0.000 0.442 73 N N 0.874 119.730 118.700 0.259 0.000 2.550 73 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 73 N C 1.680 177.260 175.510 0.117 0.000 1.110 73 N CA 0.493 53.705 53.050 0.269 0.000 0.912 73 N CB -0.126 38.458 38.487 0.161 0.000 0.968 73 N HN 0.454 nan 8.380 nan 0.000 0.448 74 R N -0.620 119.847 120.500 -0.054 0.000 2.316 74 R HA -0.030 4.310 4.340 -0.000 0.000 0.202 74 R C -0.337 175.769 176.300 -0.323 0.000 1.029 74 R CA 0.574 56.526 56.100 -0.246 0.000 1.018 74 R CB -0.282 29.779 30.300 -0.398 0.000 0.888 74 R HN 0.039 nan 8.270 nan 0.000 0.471 75 Y N 0.517 120.913 120.300 0.161 0.000 2.387 75 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 75 Y C 0.592 176.654 175.900 0.269 0.000 1.067 75 Y CA -1.256 56.955 58.100 0.184 0.000 1.114 75 Y CB 1.657 40.192 38.460 0.125 0.000 1.208 75 Y HN -0.097 nan 8.280 nan 0.000 0.458 76 D N 1.026 121.639 120.400 0.355 0.000 2.271 76 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 76 D C -0.315 176.159 176.300 0.291 0.000 0.967 76 D CA 1.068 55.214 54.000 0.244 0.000 0.867 76 D CB 0.691 41.590 40.800 0.165 0.000 0.960 76 D HN 0.171 nan 8.370 nan 0.000 0.509 77 V N 1.256 121.380 119.914 0.349 0.000 2.888 77 V HA 0.370 4.490 4.120 -0.000 0.000 0.309 77 V C -0.412 175.822 176.094 0.234 0.000 1.114 77 V CA -0.806 61.681 62.300 0.313 0.000 0.940 77 V CB 2.983 34.944 31.823 0.229 0.000 1.021 77 V HN -0.131 nan 8.190 nan 0.000 0.426 78 I N 3.272 123.947 120.570 0.175 0.000 2.377 78 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 78 I C -0.650 175.431 176.117 -0.059 0.000 0.987 78 I CA -0.798 60.463 61.300 -0.064 0.000 1.185 78 I CB 2.006 39.858 38.000 -0.248 0.000 1.341 78 I HN 0.302 nan 8.210 nan 0.000 0.455 79 V N 7.536 127.351 119.914 -0.165 0.000 2.435 79 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 79 V C -0.025 175.833 176.094 -0.393 0.000 1.030 79 V CA -0.487 61.634 62.300 -0.298 0.000 0.881 79 V CB 1.775 33.301 31.823 -0.496 0.000 0.983 79 V HN 0.457 nan 8.190 nan 0.000 0.445 80 I N 3.768 124.160 120.570 -0.297 0.000 2.382 80 I HA 0.525 4.695 4.170 -0.000 0.000 0.286 80 I C -0.129 175.862 176.117 -0.210 0.000 1.002 80 I CA -0.007 61.163 61.300 -0.216 0.000 1.135 80 I CB 1.823 39.714 38.000 -0.180 0.000 1.288 80 I HN 0.605 nan 8.210 nan 0.000 0.448 81 S N 4.553 120.169 115.700 -0.140 0.000 2.677 81 S HA 0.299 4.769 4.470 -0.000 0.000 0.283 81 S C -0.290 174.378 174.600 0.114 0.000 1.159 81 S CA -0.414 57.781 58.200 -0.008 0.000 1.001 81 S CB 0.782 63.993 63.200 0.019 0.000 1.032 81 S HN 0.722 nan 8.310 nan 0.000 0.487 82 D N 1.927 122.405 120.400 0.130 0.000 2.751 82 D HA -0.179 4.460 4.640 -0.000 0.000 0.233 82 D C -0.469 175.928 176.300 0.161 0.000 1.149 82 D CA 1.370 55.463 54.000 0.156 0.000 0.682 82 D CB -0.945 39.962 40.800 0.178 0.000 1.068 82 D HN 0.653 nan 8.370 nan 0.000 0.429 83 I N -0.508 120.160 120.570 0.163 0.000 2.478 83 I HA 0.525 4.695 4.170 -0.000 0.000 0.287 83 I C 0.702 176.968 176.117 0.248 0.000 1.042 83 I CA -0.570 60.815 61.300 0.141 0.000 1.067 83 I CB 1.302 39.334 38.000 0.054 0.000 1.233 83 I HN 0.002 nan 8.210 nan 0.000 0.431 84 G N 3.579 112.456 108.800 0.128 0.000 2.572 84 G HA2 0.209 4.169 3.960 -0.000 0.000 0.261 84 G HA3 0.209 4.169 3.960 -0.000 0.000 0.261 84 G C 0.956 175.786 174.900 -0.117 0.000 1.197 84 G CA 0.145 45.269 45.100 0.041 0.000 0.870 84 G HN 0.824 nan 8.290 nan 0.000 0.548 85 S N 0.427 115.741 115.700 -0.644 0.000 2.399 85 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 85 S C 1.876 176.356 174.600 -0.200 0.000 1.022 85 S CA 1.273 59.143 58.200 -0.549 0.000 0.983 85 S CB -0.278 62.378 63.200 -0.906 0.000 0.803 85 S HN 0.541 nan 8.310 nan 0.000 0.480 86 N N 1.829 120.404 118.700 -0.208 0.000 2.205 86 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 86 N C 1.657 177.064 175.510 -0.173 0.000 1.015 86 N CA 1.767 54.711 53.050 -0.176 0.000 0.862 86 N CB -1.121 37.254 38.487 -0.188 0.000 0.986 86 N HN 0.544 nan 8.380 nan 0.000 0.429 87 T N 0.389 114.830 114.554 -0.188 0.000 2.821 87 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 87 T C 1.700 176.203 174.700 -0.329 0.000 1.046 87 T CA 0.844 62.785 62.100 -0.265 0.000 1.139 87 T CB -0.301 68.373 68.868 -0.324 0.000 0.871 87 T HN 0.175 nan 8.240 nan 0.000 0.454 88 F N 0.766 120.595 119.950 -0.201 0.000 2.163 88 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 88 F C 2.105 177.764 175.800 -0.234 0.000 1.094 88 F CA 0.702 58.528 58.000 -0.290 0.000 1.290 88 F CB -0.376 38.445 39.000 -0.299 0.000 1.017 88 F HN 0.040 nan 8.300 nan 0.000 0.483 89 L N -0.476 120.746 121.223 -0.003 0.000 2.156 89 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 89 L C 0.710 177.554 176.870 -0.043 0.000 1.095 89 L CA 0.894 55.712 54.840 -0.035 0.000 0.770 89 L CB -0.270 41.754 42.059 -0.059 0.000 0.914 89 L HN 0.099 nan 8.230 nan 0.000 0.439 90 L N 0.076 121.249 121.223 -0.083 0.000 2.935 90 L HA 0.268 4.608 4.340 -0.000 0.000 0.243 90 L C -0.097 176.742 176.870 -0.050 0.000 1.313 90 L CA -0.390 54.400 54.840 -0.084 0.000 0.969 90 L CB 0.299 42.212 42.059 -0.244 0.000 1.320 90 L HN 0.169 nan 8.230 nan 0.000 0.511 91 Q N -0.029 119.769 119.800 -0.002 0.000 2.524 91 Q HA 0.006 4.346 4.340 -0.000 0.000 0.246 91 Q C 0.762 176.840 176.000 0.130 0.000 1.063 91 Q CA -0.147 55.683 55.803 0.045 0.000 0.945 91 Q CB 0.806 29.577 28.738 0.055 0.000 1.292 91 Q HN 0.296 nan 8.270 nan 0.000 0.518 92 N N 1.168 119.978 118.700 0.182 0.000 2.094 92 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 92 N C 1.109 176.784 175.510 0.274 0.000 1.023 92 N CA 1.500 54.743 53.050 0.321 0.000 0.857 92 N CB 0.010 38.636 38.487 0.231 0.000 1.013 92 N HN 0.513 nan 8.380 nan 0.000 0.426 93 E N -0.528 119.769 120.200 0.162 0.000 2.106 93 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 93 E C 1.574 178.229 176.600 0.091 0.000 0.984 93 E CA 1.183 57.654 56.400 0.117 0.000 0.806 93 E CB -0.106 29.647 29.700 0.088 0.000 0.750 93 E HN 0.349 nan 8.360 nan 0.000 0.458 94 T N 0.598 115.207 114.554 0.091 0.000 2.701 94 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 94 T C 1.423 176.147 174.700 0.039 0.000 1.040 94 T CA 0.943 63.082 62.100 0.065 0.000 1.147 94 T CB -0.253 68.658 68.868 0.072 0.000 0.865 94 T HN 0.111 nan 8.240 nan 0.000 0.426 95 F N -0.061 119.793 119.950 -0.160 0.000 2.473 95 F HA 0.173 4.700 4.527 -0.000 0.000 0.294 95 F C 1.352 176.811 175.800 -0.568 0.000 1.103 95 F CA 0.401 58.158 58.000 -0.403 0.000 1.442 95 F CB 0.141 38.797 39.000 -0.573 0.000 1.097 95 F HN 0.183 nan 8.300 nan 0.000 0.547 96 Y N -1.353 118.953 120.300 0.010 0.000 2.607 96 Y HA 0.180 4.730 4.550 -0.000 0.000 0.276 96 Y C 1.875 177.741 175.900 -0.056 0.000 1.117 96 Y CA 0.141 58.203 58.100 -0.062 0.000 1.273 96 Y CB -0.439 38.028 38.460 0.012 0.000 1.282 96 Y HN -0.095 nan 8.280 nan 0.000 0.514 97 Q N 0.638 120.509 119.800 0.118 0.000 2.360 97 Q HA 0.219 4.559 4.340 -0.000 0.000 0.202 97 Q C 0.240 176.253 176.000 0.022 0.000 0.915 97 Q CA 0.248 56.091 55.803 0.067 0.000 0.943 97 Q CB 0.306 29.090 28.738 0.077 0.000 1.064 97 Q HN 0.461 nan 8.270 nan 0.000 0.511 98 L N -0.229 120.988 121.223 -0.010 0.000 4.429 98 L HA -0.276 4.064 4.340 -0.000 0.000 0.422 98 L C -0.332 176.536 176.870 -0.003 0.000 1.149 98 L CA 0.698 55.523 54.840 -0.024 0.000 0.972 98 L CB -1.504 40.539 42.059 -0.026 0.000 2.059 98 L HN 0.140 nan 8.230 nan 0.000 0.870 99 K N 0.993 121.402 120.400 0.015 0.000 2.154 99 K HA 0.576 4.896 4.320 -0.000 0.000 0.264 99 K C 0.240 176.854 176.600 0.023 0.000 1.008 99 K CA -0.538 55.763 56.287 0.023 0.000 0.937 99 K CB 1.640 34.162 32.500 0.037 0.000 1.002 99 K HN 0.095 nan 8.250 nan 0.000 0.469 100 I N 3.049 123.633 120.570 0.024 0.000 2.331 100 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 100 I C 0.445 176.584 176.117 0.037 0.000 0.998 100 I CA -0.196 61.120 61.300 0.027 0.000 1.267 100 I CB 0.775 38.788 38.000 0.022 0.000 1.386 100 I HN 0.512 nan 8.210 nan 0.000 0.476 101 K N 5.760 126.186 120.400 0.043 0.000 2.522 101 K HA 0.727 5.047 4.320 -0.000 0.000 0.275 101 K C -2.987 173.649 176.600 0.061 0.000 1.006 101 K CA -1.812 54.508 56.287 0.056 0.000 0.890 101 K CB 0.541 33.082 32.500 0.069 0.000 1.475 101 K HN 0.101 nan 8.250 nan 0.000 0.441 102 P HA 0.074 nan 4.420 nan 0.000 0.271 102 P C -1.058 176.290 177.300 0.081 0.000 1.216 102 P CA -0.459 62.690 63.100 0.082 0.000 0.776 102 P CB 0.364 32.128 31.700 0.106 0.000 0.881 103 N N 1.732 120.469 118.700 0.061 0.000 2.399 103 N HA 0.080 4.820 4.740 -0.000 0.000 0.259 103 N C 1.095 176.627 175.510 0.035 0.000 1.160 103 N CA 0.067 53.138 53.050 0.036 0.000 0.946 103 N CB 0.867 39.367 38.487 0.022 0.000 1.156 103 N HN 0.396 nan 8.380 nan 0.000 0.489 104 A N 5.146 127.960 122.820 -0.009 0.000 1.940 104 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 104 A C 2.203 179.697 177.584 -0.150 0.000 1.176 104 A CA 1.024 52.996 52.037 -0.108 0.000 0.631 104 A CB -0.324 18.355 19.000 -0.536 0.000 0.814 104 A HN 0.767 nan 8.150 nan 0.000 0.446 105 L N -0.765 120.367 121.223 -0.152 0.000 2.093 105 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 105 L C 2.625 179.450 176.870 -0.075 0.000 1.085 105 L CA 1.144 55.880 54.840 -0.172 0.000 0.755 105 L CB -0.579 41.405 42.059 -0.125 0.000 0.904 105 L HN 0.397 nan 8.230 nan 0.000 0.435 106 E N -0.051 120.138 120.200 -0.018 0.000 2.072 106 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 106 E C 2.355 178.992 176.600 0.062 0.000 0.985 106 E CA 1.162 57.577 56.400 0.025 0.000 0.801 106 E CB -0.123 29.599 29.700 0.037 0.000 0.750 106 E HN 0.349 nan 8.360 nan 0.000 0.452 107 S N 1.298 117.050 115.700 0.087 0.000 2.359 107 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 107 S C 2.176 176.869 174.600 0.155 0.000 1.039 107 S CA 1.168 59.455 58.200 0.145 0.000 1.042 107 S CB -0.350 62.985 63.200 0.225 0.000 0.915 107 S HN 0.201 nan 8.310 nan 0.000 0.439 108 I N 1.503 122.129 120.570 0.094 0.000 2.163 108 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 108 I C 2.552 178.760 176.117 0.151 0.000 1.085 108 I CA 1.366 62.711 61.300 0.075 0.000 1.347 108 I CB -0.307 37.631 38.000 -0.105 0.000 1.044 108 I HN 0.265 nan 8.210 nan 0.000 0.408 109 K N 0.896 121.337 120.400 0.068 0.000 2.097 109 K HA -0.273 4.047 4.320 -0.000 0.000 0.206 109 K C 2.072 178.778 176.600 0.176 0.000 1.049 109 K CA 1.858 58.182 56.287 0.062 0.000 0.933 109 K CB -0.004 32.497 32.500 0.001 0.000 0.717 109 K HN 0.138 nan 8.250 nan 0.000 0.442 110 E N 0.024 120.327 120.200 0.171 0.000 2.072 110 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 110 E C 1.845 178.558 176.600 0.188 0.000 0.985 110 E CA 1.321 57.823 56.400 0.170 0.000 0.801 110 E CB -0.481 29.303 29.700 0.140 0.000 0.750 110 E HN 0.463 nan 8.360 nan 0.000 0.452 111 Y N 0.067 120.423 120.300 0.092 0.000 2.128 111 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 111 Y C 1.911 177.871 175.900 0.099 0.000 1.154 111 Y CA 2.009 60.164 58.100 0.092 0.000 1.149 111 Y CB -0.340 38.177 38.460 0.095 0.000 0.976 111 Y HN -0.026 nan 8.280 nan 0.000 0.505 112 V N 1.076 121.053 119.914 0.105 0.000 2.358 112 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 112 V C 2.433 178.577 176.094 0.084 0.000 1.047 112 V CA 2.154 64.478 62.300 0.039 0.000 1.035 112 V CB -0.781 31.158 31.823 0.193 0.000 0.658 112 V HN 0.353 nan 8.190 nan 0.000 0.452 113 K N 0.603 121.113 120.400 0.183 0.000 2.074 113 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 113 K C 1.106 177.697 176.600 -0.015 0.000 1.048 113 K CA 1.769 58.114 56.287 0.097 0.000 0.926 113 K CB -0.110 32.472 32.500 0.137 0.000 0.713 113 K HN 0.449 nan 8.250 nan 0.000 0.444 114 N N -0.689 117.995 118.700 -0.027 0.000 2.376 114 N HA 0.091 4.830 4.740 -0.000 0.000 0.249 114 N C 0.357 175.802 175.510 -0.109 0.000 1.140 114 N CA 0.765 53.783 53.050 -0.054 0.000 0.870 114 N CB 1.378 39.853 38.487 -0.021 0.000 1.124 114 N HN 0.492 nan 8.380 nan 0.000 0.505 115 G N -0.477 108.240 108.800 -0.138 0.000 2.391 115 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.204 115 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.204 115 G C 0.556 175.314 174.900 -0.237 0.000 1.012 115 G CA -0.331 44.679 45.100 -0.151 0.000 0.651 115 G HN 0.552 nan 8.290 nan 0.000 0.494 116 G N 1.098 109.582 108.800 -0.527 0.000 2.474 116 G HA2 0.548 4.508 3.960 -0.000 0.000 0.233 116 G HA3 0.548 4.508 3.960 -0.000 0.000 0.233 116 G C 0.696 175.421 174.900 -0.290 0.000 1.278 116 G CA 0.901 45.477 45.100 -0.874 0.000 0.861 116 G HN 1.333 nan 8.290 nan 0.000 0.567 117 G N -0.529 108.280 108.800 0.016 0.000 2.412 117 G HA2 0.552 4.512 3.960 -0.000 0.000 0.318 117 G HA3 0.552 4.512 3.960 -0.000 0.000 0.318 117 G C -1.113 173.955 174.900 0.280 0.000 1.146 117 G CA -0.525 44.669 45.100 0.156 0.000 0.882 117 G HN 0.812 nan 8.290 nan 0.000 0.501 118 L N 1.703 123.052 121.223 0.209 0.000 2.406 118 L HA 0.690 5.030 4.340 -0.000 0.000 0.272 118 L C -0.846 176.095 176.870 0.118 0.000 0.980 118 L CA -0.791 54.141 54.840 0.154 0.000 0.831 118 L CB 1.707 43.830 42.059 0.107 0.000 1.253 118 L HN 0.527 nan 8.230 nan 0.000 0.406 122 G N 2.469 111.672 108.800 0.670 0.000 2.634 122 G HA2 0.721 4.681 3.960 -0.000 0.000 0.255 122 G HA3 0.721 4.681 3.960 -0.000 0.000 0.255 122 G C 0.014 175.235 174.900 0.536 0.000 1.205 122 G CA 0.425 45.950 45.100 0.709 0.000 0.884 122 G HN 1.180 nan 8.290 nan 0.000 0.549 123 G N -1.770 107.309 108.800 0.466 0.000 2.324 123 G HA2 0.228 4.188 3.960 -0.000 0.000 0.293 123 G HA3 0.228 4.188 3.960 -0.000 0.000 0.293 123 G C -0.141 174.830 174.900 0.119 0.000 1.297 123 G CA -0.446 44.710 45.100 0.094 0.000 0.853 123 G HN 0.329 nan 8.290 nan 0.000 0.535 124 Y N -0.590 119.544 120.300 -0.277 0.000 2.373 124 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 124 Y C 2.396 178.278 175.900 -0.029 0.000 1.129 124 Y CA 0.885 58.882 58.100 -0.172 0.000 1.226 124 Y CB -0.041 38.285 38.460 -0.224 0.000 1.000 124 Y HN 0.186 nan 8.280 nan 0.000 0.549 125 L N -0.643 120.678 121.223 0.164 0.000 3.062 125 L HA 0.239 4.579 4.340 -0.000 0.000 0.255 125 L C 0.111 177.101 176.870 0.200 0.000 1.274 125 L CA 0.130 55.062 54.840 0.153 0.000 1.047 125 L CB 0.074 42.205 42.059 0.120 0.000 1.402 125 L HN -0.154 nan 8.230 nan 0.000 0.550 126 S N -1.239 114.586 115.700 0.208 0.000 2.677 126 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 126 S C -0.493 174.248 174.600 0.234 0.000 1.108 126 S CA -0.656 57.614 58.200 0.116 0.000 0.944 126 S CB 1.544 64.772 63.200 0.047 0.000 1.127 126 S HN 0.083 nan 8.310 nan 0.000 0.511 130 I N 1.131 121.609 120.570 -0.153 0.000 2.598 130 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 130 I C 1.084 177.133 176.117 -0.114 0.000 1.140 130 I CA 0.734 61.884 61.300 -0.250 0.000 1.420 130 I CB 0.141 37.877 38.000 -0.441 0.000 1.387 130 I HN 0.830 nan 8.210 nan 0.000 0.553 131 E N 5.140 125.281 120.200 -0.097 0.000 2.805 131 E HA -0.347 4.003 4.350 -0.000 0.000 0.266 131 E C 0.728 177.307 176.600 -0.036 0.000 1.092 131 E CA 0.440 56.806 56.400 -0.057 0.000 0.781 131 E CB -1.644 28.026 29.700 -0.051 0.000 1.379 131 E HN 1.087 nan 8.360 nan 0.000 0.433 132 A N -0.924 121.881 122.820 -0.025 0.000 2.847 132 A HA -0.384 3.936 4.320 -0.000 0.000 0.263 132 A C 1.284 178.867 177.584 -0.002 0.000 1.391 132 A CA 2.087 54.125 52.037 0.002 0.000 0.866 132 A CB -1.651 17.349 19.000 0.000 0.000 1.057 132 A HN 0.411 nan 8.150 nan 0.000 0.673 133 K N -0.840 119.553 120.400 -0.011 0.000 2.211 133 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 133 K C 2.341 178.920 176.600 -0.035 0.000 1.050 133 K CA 1.201 57.473 56.287 -0.025 0.000 0.945 133 K CB -0.221 32.265 32.500 -0.023 0.000 0.732 133 K HN 0.869 nan 8.250 nan 0.000 0.451 134 A N 1.421 124.246 122.820 0.008 0.000 1.969 134 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 134 A C 1.118 178.618 177.584 -0.139 0.000 1.169 134 A CA 1.452 53.491 52.037 0.003 0.000 0.635 134 A CB -0.439 18.675 19.000 0.191 0.000 0.810 134 A HN 0.526 nan 8.150 nan 0.000 0.445 135 N N -3.723 114.955 118.700 -0.036 0.000 2.753 135 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 135 N C 0.231 175.694 175.510 -0.077 0.000 1.097 135 N CA 1.405 54.416 53.050 -0.066 0.000 0.786 135 N CB -2.231 36.188 38.487 -0.113 0.000 1.137 135 N HN 0.572 nan 8.380 nan 0.000 0.566 136 Y N 0.216 120.523 120.300 0.011 0.000 2.256 136 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 136 Y C 2.339 178.241 175.900 0.004 0.000 1.155 136 Y CA 1.889 59.983 58.100 -0.009 0.000 1.203 136 Y CB -0.116 38.322 38.460 -0.036 0.000 0.980 136 Y HN 0.234 nan 8.280 nan 0.000 0.530 137 K N 0.380 120.878 120.400 0.163 0.000 2.152 137 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 137 K C 0.452 177.084 176.600 0.053 0.000 1.048 137 K CA 1.448 57.797 56.287 0.103 0.000 0.933 137 K CB -0.087 32.465 32.500 0.085 0.000 0.721 137 K HN 0.281 nan 8.250 nan 0.000 0.447 138 N N 1.338 120.054 118.700 0.026 0.000 2.327 138 N HA -0.010 4.730 4.740 -0.000 0.000 0.231 138 N C -0.448 175.055 175.510 -0.012 0.000 1.130 138 N CA 0.333 53.384 53.050 0.002 0.000 0.845 138 N CB 0.895 39.375 38.487 -0.012 0.000 1.073 138 N HN 0.306 nan 8.380 nan 0.000 0.496 139 T N -4.197 110.358 114.554 0.001 0.000 2.916 139 T HA 0.268 4.618 4.350 -0.000 0.000 0.292 139 T C 1.436 176.136 174.700 0.001 0.000 1.064 139 T CA -0.795 61.298 62.100 -0.012 0.000 1.011 139 T CB 1.509 70.354 68.868 -0.038 0.000 1.152 139 T HN -0.153 nan 8.240 nan 0.000 0.510 140 V N -0.186 119.721 119.914 -0.011 0.000 3.026 140 V HA 0.033 4.153 4.120 -0.000 0.000 0.265 140 V C 1.890 177.961 176.094 -0.039 0.000 1.121 140 V CA 1.209 63.500 62.300 -0.016 0.000 1.142 140 V CB -1.296 30.521 31.823 -0.011 0.000 0.730 140 V HN 0.707 nan 8.190 nan 0.000 0.503 141 L N 0.684 121.892 121.223 -0.025 0.000 2.446 141 L HA 0.458 4.798 4.340 -0.000 0.000 0.219 141 L C 2.533 179.366 176.870 -0.060 0.000 1.116 141 L CA 1.432 56.237 54.840 -0.058 0.000 0.844 141 L CB -0.664 41.385 42.059 -0.016 0.000 0.970 141 L HN 0.273 nan 8.230 nan 0.000 0.457 142 A N 0.238 123.058 122.820 -0.001 0.000 1.933 142 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 142 A C 2.125 179.694 177.584 -0.026 0.000 1.175 142 A CA 1.723 53.771 52.037 0.018 0.000 0.628 142 A CB -0.564 18.466 19.000 0.050 0.000 0.814 142 A HN 0.698 nan 8.150 nan 0.000 0.444 143 E N -0.321 119.842 120.200 -0.061 0.000 2.347 143 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 143 E C 1.296 177.781 176.600 -0.191 0.000 1.008 143 E CA 1.105 57.467 56.400 -0.064 0.000 0.852 143 E CB -0.339 29.351 29.700 -0.017 0.000 0.783 143 E HN 0.275 nan 8.360 nan 0.000 0.505 144 V N 1.405 121.093 119.914 -0.376 0.000 2.809 144 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 144 V C 1.260 177.253 176.094 -0.168 0.000 1.080 144 V CA 0.828 62.795 62.300 -0.555 0.000 1.102 144 V CB -0.527 30.969 31.823 -0.544 0.000 0.705 144 V HN 0.255 nan 8.190 nan 0.000 0.475 145 L N 1.942 123.120 121.223 -0.076 0.000 2.312 145 L HA 0.299 4.639 4.340 -0.000 0.000 0.281 145 L C -1.399 175.501 176.870 0.050 0.000 1.070 145 L CA -1.513 53.332 54.840 0.008 0.000 0.805 145 L CB 1.079 43.161 42.059 0.038 0.000 1.174 145 L HN 0.019 nan 8.230 nan 0.000 0.434 146 P HA -0.003 nan 4.420 nan 0.000 0.256 146 P C -0.337 176.984 177.300 0.036 0.000 1.335 146 P CA 0.382 63.522 63.100 0.067 0.000 0.808 146 P CB -0.063 31.685 31.700 0.080 0.000 1.305 147 V N -3.434 116.502 119.914 0.037 0.000 3.040 147 V HA 0.594 4.713 4.120 -0.000 0.000 0.312 147 V C -0.067 176.040 176.094 0.022 0.000 1.115 147 V CA -1.402 60.899 62.300 0.002 0.000 0.998 147 V CB 2.122 33.910 31.823 -0.059 0.000 1.042 147 V HN -0.259 nan 8.190 nan 0.000 0.433 151 D N 0.281 120.686 120.400 0.009 0.000 2.347 151 D HA 0.141 4.781 4.640 -0.000 0.000 0.213 151 D C 0.653 176.958 176.300 0.008 0.000 0.985 151 D CA 1.101 55.107 54.000 0.010 0.000 0.879 151 D CB 0.940 41.743 40.800 0.004 0.000 0.919 151 D HN 0.671 nan 8.370 nan 0.000 0.526 152 G N -0.364 108.438 108.800 0.004 0.000 3.085 152 G HA2 0.082 4.042 3.960 -0.000 0.000 0.264 152 G HA3 0.082 4.042 3.960 -0.000 0.000 0.264 152 G C -1.048 173.852 174.900 -0.000 0.000 1.206 152 G CA -0.461 44.638 45.100 -0.001 0.000 0.809 152 G HN -0.138 nan 8.290 nan 0.000 0.592 153 D N 0.929 121.320 120.400 -0.015 0.000 2.586 153 D HA 0.021 4.661 4.640 -0.000 0.000 0.234 153 D C 0.084 176.370 176.300 -0.022 0.000 1.132 153 D CA 0.492 54.478 54.000 -0.024 0.000 0.860 153 D CB 1.019 41.789 40.800 -0.049 0.000 1.159 153 D HN 0.407 nan 8.370 nan 0.000 0.490 154 D N 2.276 122.675 120.400 -0.002 0.000 2.469 154 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 154 D C 0.159 176.433 176.300 -0.043 0.000 1.154 154 D CA -0.357 53.634 54.000 -0.014 0.000 0.832 154 D CB -0.054 40.760 40.800 0.025 0.000 1.008 154 D HN 0.205 nan 8.370 nan 0.000 0.506 155 R N 0.246 120.743 120.500 -0.005 0.000 2.537 155 R HA 0.416 4.756 4.340 -0.000 0.000 0.280 155 R C -0.485 175.695 176.300 -0.200 0.000 1.058 155 R CA -0.216 55.901 56.100 0.027 0.000 1.057 155 R CB 1.457 31.851 30.300 0.157 0.000 0.973 155 R HN -0.074 nan 8.270 nan 0.000 0.438 156 V N 3.920 123.525 119.914 -0.516 0.000 2.357 156 V HA 0.132 4.252 4.120 -0.000 0.000 0.284 156 V C -0.110 175.687 176.094 -0.495 0.000 1.018 156 V CA -0.634 61.301 62.300 -0.608 0.000 0.841 156 V CB 1.445 32.598 31.823 -1.116 0.000 0.991 156 V HN 0.656 nan 8.190 nan 0.000 0.437 157 E N 4.826 124.919 120.200 -0.178 0.000 2.146 157 E HA 0.388 4.738 4.350 -0.000 0.000 0.282 157 E C -0.503 176.080 176.600 -0.030 0.000 0.989 157 E CA -0.526 55.871 56.400 -0.005 0.000 0.799 157 E CB 1.578 31.374 29.700 0.160 0.000 1.088 157 E HN 0.377 nan 8.360 nan 0.000 0.397 158 K N 3.907 124.292 120.400 -0.025 0.000 2.762 158 K HA 0.219 4.539 4.320 -0.000 0.000 0.180 158 K C -2.026 174.619 176.600 0.075 0.000 1.067 158 K CA -1.713 54.581 56.287 0.011 0.000 0.973 158 K CB 1.559 34.054 32.500 -0.008 0.000 1.290 158 K HN 0.215 nan 8.250 nan 0.000 0.604 159 P HA -0.145 nan 4.420 nan 0.000 0.222 159 P C 0.334 177.686 177.300 0.088 0.000 1.147 159 P CA 1.139 64.319 63.100 0.134 0.000 0.790 159 P CB 0.481 32.253 31.700 0.121 0.000 0.780 160 E N -0.062 120.174 120.200 0.059 0.000 2.274 160 E HA 0.225 4.575 4.350 -0.000 0.000 0.194 160 E C 1.176 177.800 176.600 0.040 0.000 0.996 160 E CA 0.735 57.160 56.400 0.042 0.000 0.840 160 E CB -0.824 28.893 29.700 0.028 0.000 0.772 160 E HN 0.277 nan 8.360 nan 0.000 0.491 161 G N 0.382 109.210 108.800 0.046 0.000 2.895 161 G HA2 0.036 3.996 3.960 -0.000 0.000 0.686 161 G HA3 0.036 3.996 3.960 -0.000 0.000 0.686 161 G C -0.784 174.134 174.900 0.030 0.000 1.108 161 G CA -0.492 44.633 45.100 0.041 0.000 0.761 161 G HN 0.144 nan 8.290 nan 0.000 0.611 162 I N -0.134 120.458 120.570 0.038 0.000 2.686 162 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 162 I C 0.567 176.709 176.117 0.042 0.000 1.114 162 I CA -1.153 60.155 61.300 0.013 0.000 1.038 162 I CB 1.596 39.580 38.000 -0.027 0.000 1.238 162 I HN 0.664 nan 8.210 nan 0.000 0.420 163 C N 3.092 122.399 119.300 0.012 0.000 2.459 163 C HA 0.809 5.269 4.460 -0.000 0.000 0.374 163 C C 1.121 176.087 174.990 -0.041 0.000 1.241 163 C CA -0.377 58.663 59.018 0.036 0.000 2.352 163 C CB 0.741 28.498 27.740 0.028 0.000 2.490 163 C HN 0.953 nan 8.230 nan 0.000 0.583 164 A N 2.079 124.885 122.820 -0.022 0.000 2.386 164 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 164 A C -0.159 177.227 177.584 -0.330 0.000 1.082 164 A CA 0.008 51.888 52.037 -0.263 0.000 0.789 164 A CB 0.226 19.071 19.000 -0.257 0.000 1.025 164 A HN 0.907 nan 8.150 nan 0.000 0.490 165 E N 0.014 119.953 120.200 -0.435 0.000 2.272 165 E HA 0.515 4.865 4.350 -0.000 0.000 0.269 165 E C -0.790 175.531 176.600 -0.464 0.000 0.877 165 E CA -0.745 55.420 56.400 -0.392 0.000 0.755 165 E CB 2.134 31.700 29.700 -0.222 0.000 1.192 165 E HN 0.814 nan 8.360 nan 0.000 0.422 166 A N 2.143 124.699 122.820 -0.441 0.000 2.309 166 A HA 0.286 4.606 4.320 -0.000 0.000 0.290 166 A C 0.917 178.418 177.584 -0.140 0.000 1.206 166 A CA -0.457 51.417 52.037 -0.272 0.000 0.850 166 A CB 0.074 19.019 19.000 -0.090 0.000 1.118 166 A HN 0.529 nan 8.150 nan 0.000 0.523 167 V N 0.082 119.916 119.914 -0.135 0.000 3.590 167 V HA 0.240 4.360 4.120 -0.000 0.000 0.265 167 V C 0.636 176.697 176.094 -0.055 0.000 1.239 167 V CA 1.009 63.254 62.300 -0.091 0.000 1.117 167 V CB 0.117 31.878 31.823 -0.103 0.000 0.818 167 V HN 0.544 nan 8.190 nan 0.000 0.451 168 S N 1.795 117.465 115.700 -0.050 0.000 2.112 168 S HA 0.465 4.935 4.470 -0.000 0.000 0.151 168 S C -2.115 172.484 174.600 -0.001 0.000 1.723 168 S CA -0.516 57.677 58.200 -0.013 0.000 1.263 168 S CB 1.443 64.650 63.200 0.012 0.000 1.194 168 S HN 0.362 nan 8.310 nan 0.000 0.419 169 P HA -0.115 nan 4.420 nan 0.000 0.225 169 P C 1.515 178.803 177.300 -0.020 0.000 1.148 169 P CA 0.664 63.771 63.100 0.011 0.000 0.779 169 P CB 0.169 31.890 31.700 0.035 0.000 0.780 170 E N -0.942 119.249 120.200 -0.015 0.000 2.482 170 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 170 E C 0.475 177.036 176.600 -0.064 0.000 1.047 170 E CA 0.370 56.747 56.400 -0.038 0.000 0.869 170 E CB -1.049 28.632 29.700 -0.031 0.000 0.836 170 E HN 0.341 nan 8.360 nan 0.000 0.520 171 H N 2.385 121.368 119.070 -0.146 0.000 2.886 171 H HA 0.048 4.604 4.556 -0.000 0.000 0.329 171 H C -1.622 173.537 175.328 -0.282 0.000 1.044 171 H CA -1.274 54.643 56.048 -0.218 0.000 1.456 171 H CB 1.520 31.139 29.762 -0.238 0.000 1.464 171 H HN -0.108 nan 8.280 nan 0.000 0.573 172 P HA -0.175 nan 4.420 nan 0.000 0.218 172 P C 1.622 178.782 177.300 -0.234 0.000 1.146 172 P CA 0.664 63.599 63.100 -0.276 0.000 0.813 172 P CB 0.324 31.871 31.700 -0.256 0.000 0.778 173 V N -0.355 119.436 119.914 -0.206 0.000 2.358 173 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 173 V C 2.176 177.987 176.094 -0.471 0.000 1.047 173 V CA 2.155 64.325 62.300 -0.217 0.000 1.035 173 V CB -0.984 30.731 31.823 -0.180 0.000 0.658 173 V HN 0.076 nan 8.190 nan 0.000 0.452 174 V N -2.720 116.861 119.914 -0.555 0.000 3.376 174 V HA 0.386 4.506 4.120 -0.000 0.000 0.313 174 V C 0.495 176.018 176.094 -0.952 0.000 1.393 174 V CA -0.564 61.065 62.300 -1.118 0.000 1.125 174 V CB -0.745 30.862 31.823 -0.360 0.000 1.037 174 V HN 0.397 nan 8.190 nan 0.000 0.440 175 N N 2.922 121.280 118.700 -0.569 0.000 2.411 175 N HA 0.359 5.099 4.740 -0.000 0.000 0.265 175 N C 1.387 176.739 175.510 -0.262 0.000 1.266 175 N CA 1.611 54.477 53.050 -0.307 0.000 0.889 175 N CB 0.631 39.007 38.487 -0.186 0.000 1.069 175 N HN 0.795 nan 8.380 nan 0.000 0.476 176 G N 1.450 110.152 108.800 -0.162 0.000 2.147 176 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 176 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 176 G C -0.250 174.475 174.900 -0.292 0.000 1.005 176 G CA -0.318 44.709 45.100 -0.121 0.000 0.713 176 G HN 0.414 nan 8.290 nan 0.000 0.515 177 F N 1.513 121.061 119.950 -0.670 0.000 2.375 177 F HA 0.741 5.268 4.527 -0.000 0.000 0.333 177 F C 0.990 176.436 175.800 -0.590 0.000 1.104 177 F CA -1.197 56.121 58.000 -1.136 0.000 1.149 177 F CB 1.714 40.363 39.000 -0.585 0.000 1.190 177 F HN 0.506 nan 8.300 nan 0.000 0.533 178 S N -0.134 115.382 115.700 -0.307 0.000 2.656 178 S HA 0.489 4.959 4.470 -0.000 0.000 0.273 178 S C -0.925 173.774 174.600 0.165 0.000 1.168 178 S CA -0.932 57.253 58.200 -0.024 0.000 0.817 178 S CB 1.788 65.042 63.200 0.091 0.000 1.146 178 S HN 0.633 nan 8.310 nan 0.000 0.475 179 D N -0.222 120.295 120.400 0.195 0.000 2.746 179 D HA -0.176 4.463 4.640 -0.000 0.000 0.241 179 D C -1.076 175.388 176.300 0.274 0.000 1.140 179 D CA 0.646 54.807 54.000 0.268 0.000 0.707 179 D CB -1.849 39.126 40.800 0.293 0.000 1.034 179 D HN 0.554 nan 8.370 nan 0.000 0.423 180 Y N -0.084 120.331 120.300 0.193 0.000 2.597 180 Y HA 0.255 4.804 4.550 -0.000 0.000 0.336 180 Y C -1.017 174.693 175.900 -0.316 0.000 1.216 180 Y CA -0.841 57.156 58.100 -0.172 0.000 1.463 180 Y CB 0.261 38.676 38.460 -0.075 0.000 1.303 180 Y HN 0.135 nan 8.280 nan 0.000 0.576 181 P HA 0.148 nan 4.420 nan 0.000 0.277 181 P C -0.951 176.214 177.300 -0.225 0.000 1.271 181 P CA -0.462 62.430 63.100 -0.345 0.000 0.795 181 P CB 0.797 32.236 31.700 -0.435 0.000 1.101 182 V N -2.155 117.631 119.914 -0.214 0.000 2.686 182 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 182 V C -0.179 175.692 176.094 -0.371 0.000 1.057 182 V CA -0.275 61.942 62.300 -0.138 0.000 1.012 182 V CB -0.357 31.433 31.823 -0.054 0.000 1.006 182 V HN 0.252 nan 8.190 nan 0.000 0.477 183 F N 1.993 121.893 119.950 -0.082 0.000 2.579 183 F HA 0.671 5.198 4.527 -0.000 0.000 0.324 183 F C 0.342 176.112 175.800 -0.050 0.000 1.058 183 F CA -0.871 57.091 58.000 -0.063 0.000 0.944 183 F CB 1.946 40.855 39.000 -0.150 0.000 1.245 183 F HN 0.223 nan 8.300 nan 0.000 0.477 184 L N 1.439 122.746 121.223 0.140 0.000 2.728 184 L HA 0.561 4.900 4.340 -0.000 0.000 0.238 184 L C 0.451 177.228 176.870 -0.156 0.000 1.143 184 L CA 0.018 54.904 54.840 0.076 0.000 0.937 184 L CB -0.248 41.928 42.059 0.194 0.000 1.225 184 L HN 0.775 nan 8.230 nan 0.000 0.507 185 G N -1.292 107.173 108.800 -0.558 0.000 2.313 185 G HA2 0.421 4.381 3.960 -0.000 0.000 0.296 185 G HA3 0.421 4.381 3.960 -0.000 0.000 0.296 185 G C -2.076 171.890 174.900 -1.557 0.000 1.356 185 G CA -0.125 44.170 45.100 -1.342 0.000 0.833 185 G HN -0.006 nan 8.290 nan 0.000 0.552 186 Y N -2.085 117.075 120.300 -1.901 0.000 2.732 186 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 186 Y C -1.026 174.467 175.900 -0.678 0.000 1.203 186 Y CA -1.571 55.822 58.100 -1.178 0.000 1.092 186 Y CB 0.374 38.417 38.460 -0.694 0.000 1.345 186 Y HN 0.575 nan 8.280 nan 0.000 0.458 187 N N 1.721 120.378 118.700 -0.072 0.000 2.488 187 N HA 0.221 4.961 4.740 -0.000 0.000 0.274 187 N C -1.232 174.211 175.510 -0.112 0.000 1.111 187 N CA -0.829 52.202 53.050 -0.032 0.000 0.974 187 N CB 1.133 39.679 38.487 0.097 0.000 1.089 187 N HN 0.624 nan 8.380 nan 0.000 0.465 188 Q N 1.876 121.577 119.800 -0.166 0.000 2.296 188 Q HA 0.620 4.960 4.340 -0.000 0.000 0.257 188 Q C -1.262 174.664 176.000 -0.124 0.000 0.942 188 Q CA -0.576 55.176 55.803 -0.086 0.000 0.939 188 Q CB 0.699 29.373 28.738 -0.108 0.000 1.198 188 Q HN 0.735 nan 8.270 nan 0.000 0.429 189 A N 3.256 125.985 122.820 -0.151 0.000 2.524 189 A HA 0.831 5.151 4.320 -0.000 0.000 0.289 189 A C -1.427 176.088 177.584 -0.116 0.000 1.248 189 A CA -0.554 51.395 52.037 -0.146 0.000 0.712 189 A CB 1.541 20.403 19.000 -0.231 0.000 1.312 189 A HN 0.526 nan 8.150 nan 0.000 0.441 190 V N -0.840 119.022 119.914 -0.087 0.000 3.074 190 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 190 V C 1.014 177.073 176.094 -0.059 0.000 1.117 190 V CA 0.453 62.711 62.300 -0.070 0.000 1.014 190 V CB 0.778 32.573 31.823 -0.046 0.000 1.057 190 V HN 2.787 nan 8.190 nan 0.000 0.438 191 A N 2.294 125.082 122.820 -0.053 0.000 5.479 191 A HA -0.228 4.092 4.320 -0.000 0.000 0.301 191 A C 0.598 178.164 177.584 -0.029 0.000 1.961 191 A CA 1.478 53.496 52.037 -0.032 0.000 0.716 191 A CB -1.378 17.613 19.000 -0.015 0.000 1.266 191 A HN 0.839 nan 8.150 nan 0.000 0.372 192 R N -0.052 120.446 120.500 -0.004 0.000 2.679 192 R HA 0.253 4.593 4.340 -0.000 0.000 0.269 192 R C 0.720 177.030 176.300 0.016 0.000 1.076 192 R CA -0.044 56.064 56.100 0.012 0.000 1.160 192 R CB 0.024 30.344 30.300 0.033 0.000 1.054 192 R HN 0.696 nan 8.270 nan 0.000 0.507 193 D N 1.334 121.744 120.400 0.017 0.000 2.133 193 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 193 D C 0.886 177.201 176.300 0.025 0.000 1.001 193 D CA 1.665 55.675 54.000 0.016 0.000 0.844 193 D CB -0.076 40.733 40.800 0.015 0.000 0.944 193 D HN 0.589 nan 8.370 nan 0.000 0.447 194 D N -0.591 119.832 120.400 0.037 0.000 2.358 194 D HA 0.227 4.867 4.640 -0.000 0.000 0.224 194 D C 0.067 176.407 176.300 0.067 0.000 1.123 194 D CA -0.221 53.808 54.000 0.048 0.000 0.833 194 D CB -0.241 40.587 40.800 0.047 0.000 0.946 194 D HN 0.034 nan 8.370 nan 0.000 0.505 195 A N 0.021 122.879 122.820 0.062 0.000 2.294 195 A HA 0.494 4.814 4.320 -0.000 0.000 0.330 195 A C -0.542 177.089 177.584 0.077 0.000 1.133 195 A CA -0.743 51.344 52.037 0.082 0.000 0.836 195 A CB 0.940 19.977 19.000 0.062 0.000 1.190 195 A HN 0.015 nan 8.150 nan 0.000 0.492 196 D N 1.448 121.918 120.400 0.117 0.000 2.392 196 D HA 0.365 5.005 4.640 -0.000 0.000 0.228 196 D C -0.680 175.641 176.300 0.035 0.000 1.074 196 D CA -0.003 54.057 54.000 0.099 0.000 0.838 196 D CB 1.642 42.547 40.800 0.175 0.000 1.067 196 D HN 0.142 nan 8.370 nan 0.000 0.511 197 V N 3.117 123.016 119.914 -0.025 0.000 2.427 197 V HA 0.037 4.157 4.120 -0.000 0.000 0.268 197 V C 1.363 177.392 176.094 -0.108 0.000 1.046 197 V CA -0.189 62.056 62.300 -0.091 0.000 0.970 197 V CB 1.396 33.154 31.823 -0.109 0.000 1.001 197 V HN 0.377 nan 8.190 nan 0.000 0.476 198 V N 5.632 125.456 119.914 -0.150 0.000 2.690 198 V HA 0.240 4.360 4.120 -0.000 0.000 0.240 198 V C 0.433 176.422 176.094 -0.175 0.000 1.078 198 V CA 0.713 62.912 62.300 -0.168 0.000 1.102 198 V CB 0.131 31.817 31.823 -0.228 0.000 0.800 198 V HN 0.592 nan 8.190 nan 0.000 0.479 199 L N 0.706 121.801 121.223 -0.214 0.000 2.346 199 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 199 L C 0.009 176.675 176.870 -0.340 0.000 1.007 199 L CA -0.274 54.390 54.840 -0.293 0.000 0.818 199 L CB 1.934 43.812 42.059 -0.301 0.000 1.284 199 L HN 0.249 nan 8.230 nan 0.000 0.424 200 T N -0.401 113.935 114.554 -0.363 0.000 2.938 200 T HA 0.803 5.153 4.350 -0.000 0.000 0.285 200 T C -0.644 173.761 174.700 -0.491 0.000 1.028 200 T CA -0.769 61.094 62.100 -0.395 0.000 1.005 200 T CB 2.407 71.097 68.868 -0.298 0.000 1.157 200 T HN 0.549 nan 8.240 nan 0.000 0.550 201 I N 1.441 121.669 120.570 -0.569 0.000 2.611 201 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 201 I C -0.473 175.277 176.117 -0.611 0.000 1.184 201 I CA -0.315 60.578 61.300 -0.678 0.000 1.054 201 I CB 1.492 38.870 38.000 -1.037 0.000 1.257 201 I HN 1.000 nan 8.210 nan 0.000 0.435 202 N N 6.127 124.613 118.700 -0.356 0.000 2.716 202 N HA -0.296 4.444 4.740 -0.000 0.000 0.250 202 N C 0.237 175.643 175.510 -0.172 0.000 1.033 202 N CA 1.598 54.531 53.050 -0.195 0.000 0.727 202 N CB -1.085 37.357 38.487 -0.075 0.000 0.950 202 N HN 0.906 nan 8.380 nan 0.000 0.541 203 N N -1.934 116.646 118.700 -0.200 0.000 2.753 203 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 203 N C -1.403 174.005 175.510 -0.172 0.000 1.097 203 N CA 1.503 54.455 53.050 -0.163 0.000 0.786 203 N CB -0.462 37.962 38.487 -0.105 0.000 1.137 203 N HN 0.559 nan 8.380 nan 0.000 0.566 204 D N 0.049 120.298 120.400 -0.252 0.000 2.299 204 D HA 0.374 5.014 4.640 -0.000 0.000 0.243 204 D C -2.282 173.809 176.300 -0.349 0.000 0.982 204 D CA -1.236 52.618 54.000 -0.242 0.000 0.924 204 D CB 1.501 42.208 40.800 -0.154 0.000 1.238 204 D HN -0.030 nan 8.370 nan 0.000 0.484 205 P HA 0.000 nan 4.420 nan 0.000 0.268 205 P C 0.226 177.248 177.300 -0.464 0.000 1.205 205 P CA -0.220 62.685 63.100 -0.325 0.000 0.771 205 P CB 1.216 32.766 31.700 -0.250 0.000 0.858 206 L N 3.699 124.622 121.223 -0.501 0.000 2.519 206 L HA 0.397 4.737 4.340 -0.000 0.000 0.194 206 L C 0.105 176.630 176.870 -0.576 0.000 1.072 206 L CA 0.922 55.355 54.840 -0.678 0.000 0.845 206 L CB -0.204 41.380 42.059 -0.792 0.000 1.138 206 L HN 0.255 nan 8.230 nan 0.000 0.487 207 L N 0.817 121.820 121.223 -0.367 0.000 2.349 207 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 207 L C -1.514 175.166 176.870 -0.317 0.000 0.996 207 L CA -0.485 54.207 54.840 -0.247 0.000 0.825 207 L CB 1.736 43.741 42.059 -0.090 0.000 1.243 207 L HN -0.167 nan 8.230 nan 0.000 0.412 208 V N 5.209 124.891 119.914 -0.388 0.000 2.709 208 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 208 V C -0.832 174.994 176.094 -0.447 0.000 1.062 208 V CA -0.435 61.686 62.300 -0.298 0.000 0.901 208 V CB 1.811 33.533 31.823 -0.168 0.000 1.003 208 V HN 0.560 nan 8.190 nan 0.000 0.425 209 F N 1.770 121.727 119.950 0.013 0.000 2.532 209 F HA 0.926 5.453 4.527 -0.000 0.000 0.321 209 F C 0.742 176.620 175.800 0.131 0.000 1.089 209 F CA -0.192 57.880 58.000 0.118 0.000 0.926 209 F CB 2.450 41.568 39.000 0.196 0.000 1.168 209 F HN 0.704 nan 8.300 nan 0.000 0.459 210 G N 1.027 110.032 108.800 0.342 0.000 2.782 210 G HA2 0.675 4.635 3.960 -0.000 0.000 0.304 210 G HA3 0.675 4.635 3.960 -0.000 0.000 0.304 210 G C -1.902 173.133 174.900 0.226 0.000 1.315 210 G CA -0.856 44.387 45.100 0.238 0.000 0.791 210 G HN 0.598 nan 8.290 nan 0.000 0.519 211 E N -1.787 118.518 120.200 0.176 0.000 2.408 211 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 211 E C -2.216 174.506 176.600 0.204 0.000 0.935 211 E CA -1.024 55.470 56.400 0.158 0.000 0.775 211 E CB 2.967 32.722 29.700 0.091 0.000 1.277 211 E HN 0.454 nan 8.360 nan 0.000 0.455 212 Y N 1.985 122.307 120.300 0.037 0.000 2.333 212 Y HA 0.168 4.718 4.550 -0.000 0.000 0.324 212 Y C 0.381 176.287 175.900 0.010 0.000 1.033 212 Y CA -0.126 57.990 58.100 0.027 0.000 1.224 212 Y CB 0.636 39.116 38.460 0.033 0.000 1.120 212 Y HN 0.877 nan 8.280 nan 0.000 0.457 213 Q N 1.719 121.268 119.800 -0.418 0.000 2.015 213 Q HA -0.452 3.888 4.340 -0.000 0.000 0.393 213 Q C 0.984 176.902 176.000 -0.137 0.000 0.701 213 Q CA 2.379 57.998 55.803 -0.308 0.000 0.921 213 Q CB -0.626 27.866 28.738 -0.410 0.000 2.909 213 Q HN 0.876 nan 8.270 nan 0.000 0.814 214 Q N 0.403 120.138 119.800 -0.108 0.000 2.187 214 Q HA 0.093 4.433 4.340 -0.000 0.000 0.199 214 Q C 0.947 176.916 176.000 -0.052 0.000 0.957 214 Q CA 0.704 56.464 55.803 -0.072 0.000 0.857 214 Q CB 0.057 28.753 28.738 -0.071 0.000 0.929 214 Q HN 0.433 nan 8.270 nan 0.000 0.453 215 G N 0.747 109.531 108.800 -0.026 0.000 2.539 215 G HA2 0.243 4.203 3.960 -0.000 0.000 0.258 215 G HA3 0.243 4.203 3.960 -0.000 0.000 0.258 215 G C -0.450 174.480 174.900 0.051 0.000 1.202 215 G CA -0.510 44.588 45.100 -0.003 0.000 0.851 215 G HN -0.127 nan 8.290 nan 0.000 0.556 216 K N 0.288 120.724 120.400 0.059 0.000 2.203 216 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 216 K C 0.148 176.856 176.600 0.181 0.000 0.944 216 K CA -0.526 55.829 56.287 0.112 0.000 0.829 216 K CB 1.720 34.256 32.500 0.059 0.000 1.125 216 K HN 0.708 nan 8.250 nan 0.000 0.430 217 T N -2.038 112.654 114.554 0.230 0.000 2.908 217 T HA 0.875 5.225 4.350 -0.000 0.000 0.290 217 T C -0.656 174.199 174.700 0.258 0.000 1.034 217 T CA -1.014 61.213 62.100 0.212 0.000 1.010 217 T CB 2.042 71.002 68.868 0.153 0.000 1.068 217 T HN 0.512 nan 8.240 nan 0.000 0.481 218 A N 0.492 123.406 122.820 0.158 0.000 2.515 218 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 218 A C -0.888 176.708 177.584 0.020 0.000 1.059 218 A CA -0.858 51.168 52.037 -0.018 0.000 0.698 218 A CB 1.258 20.240 19.000 -0.030 0.000 1.289 218 A HN 1.058 nan 8.150 nan 0.000 0.404 219 C N 1.514 120.792 119.300 -0.037 0.000 2.397 219 C HA 0.691 5.151 4.460 -0.000 0.000 0.325 219 C C -0.329 174.734 174.990 0.122 0.000 1.201 219 C CA -0.540 58.573 59.018 0.158 0.000 1.377 219 C CB 0.004 27.862 27.740 0.197 0.000 2.038 219 C HN 0.816 nan 8.230 nan 0.000 0.457 223 D N 0.705 121.667 120.400 0.936 0.000 2.229 223 D HA 0.377 5.017 4.640 -0.000 0.000 0.249 223 D C 1.392 178.288 176.300 0.992 0.000 1.027 223 D CA -0.171 54.329 54.000 0.833 0.000 0.923 223 D CB 1.580 42.749 40.800 0.615 0.000 1.174 223 D HN 0.715 nan 8.370 nan 0.000 0.443 224 C N 0.524 120.248 119.300 0.707 0.000 2.539 224 C HA 0.379 4.839 4.460 -0.000 0.000 0.268 224 C C 0.899 176.222 174.990 0.556 0.000 1.395 224 C CA -0.492 58.905 59.018 0.632 0.000 1.757 224 C CB -0.845 26.895 27.740 -0.000 0.000 1.851 224 C HN 0.256 nan 8.230 nan 0.000 0.545 225 S N 0.984 116.959 115.700 0.459 0.000 2.671 225 S HA 0.679 5.149 4.470 -0.000 0.000 0.299 225 S C -2.870 171.900 174.600 0.282 0.000 1.116 225 S CA -0.581 57.813 58.200 0.323 0.000 0.912 225 S CB 1.728 65.081 63.200 0.256 0.000 1.130 225 S HN 0.165 nan 8.310 nan 0.000 0.501 226 P HA 0.099 nan 4.420 nan 0.000 0.269 226 P C -0.009 177.334 177.300 0.072 0.000 1.209 226 P CA 0.113 63.306 63.100 0.155 0.000 0.776 226 P CB 0.193 31.966 31.700 0.121 0.000 0.876 227 H N 0.614 119.643 119.070 -0.069 0.000 2.592 227 H HA 0.084 4.640 4.556 -0.000 0.000 0.265 227 H C 0.916 176.424 175.328 0.299 0.000 0.955 227 H CA 0.160 56.253 56.048 0.076 0.000 1.175 227 H CB -0.400 29.376 29.762 0.023 0.000 1.433 227 H HN 0.265 nan 8.280 nan 0.000 0.537 228 W N 2.795 123.877 121.300 -0.363 0.000 2.381 228 W HA 0.192 4.852 4.660 0.000 0.000 0.301 228 W C 1.429 178.049 176.519 0.167 0.000 1.205 228 W CA 1.058 58.319 57.345 -0.139 0.000 1.285 228 W CB -0.750 28.713 29.460 0.004 0.000 1.133 228 W HN 0.286 nan 8.180 nan 0.000 0.521 229 G N 1.191 110.300 108.800 0.516 0.000 2.448 229 G HA2 0.351 4.311 3.960 -0.000 0.000 0.309 229 G HA3 0.351 4.311 3.960 -0.000 0.000 0.309 229 G C 0.267 175.347 174.900 0.300 0.000 1.027 229 G CA -0.196 45.233 45.100 0.548 0.000 1.104 229 G HN -0.024 nan 8.290 nan 0.000 0.428 230 T N 0.714 115.341 114.554 0.122 0.000 2.813 230 T HA 0.106 4.456 4.350 -0.000 0.000 0.297 230 T C 1.376 176.102 174.700 0.044 0.000 1.036 230 T CA -0.423 61.713 62.100 0.059 0.000 1.044 230 T CB 1.258 70.112 68.868 -0.023 0.000 0.993 230 T HN 0.384 nan 8.240 nan 0.000 0.535 231 Q N 0.347 120.141 119.800 -0.011 0.000 2.226 231 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 231 Q C 2.127 178.079 176.000 -0.079 0.000 0.975 231 Q CA 1.262 57.014 55.803 -0.084 0.000 0.866 231 Q CB -0.404 28.276 28.738 -0.097 0.000 0.915 231 Q HN 0.680 nan 8.270 nan 0.000 0.440 232 Q N -0.434 119.349 119.800 -0.029 0.000 2.297 232 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 232 Q C 0.825 176.874 176.000 0.082 0.000 0.962 232 Q CA 0.078 55.883 55.803 0.004 0.000 0.879 232 Q CB -0.253 28.480 28.738 -0.008 0.000 0.947 232 Q HN 0.278 nan 8.270 nan 0.000 0.462 236 W N 5.164 126.453 121.300 -0.019 0.000 2.314 236 W HA 0.379 5.039 4.660 -0.000 0.000 0.339 236 W C -2.164 174.313 176.519 -0.069 0.000 1.293 236 W CA -0.676 56.677 57.345 0.014 0.000 1.288 236 W CB 0.463 30.033 29.460 0.183 0.000 1.186 236 W HN 0.083 nan 8.180 nan 0.000 0.566 237 P HA -0.161 nan 4.420 nan 0.000 0.220 237 P C 0.708 177.367 177.300 -1.069 0.000 1.148 237 P CA 1.684 64.309 63.100 -0.791 0.000 0.803 237 P CB -0.052 31.009 31.700 -1.064 0.000 0.782 238 F N -3.771 115.460 119.950 -1.198 0.000 2.660 238 F HA 0.195 4.722 4.527 -0.000 0.000 0.302 238 F C 1.939 177.208 175.800 -0.884 0.000 1.103 238 F CA -0.685 56.437 58.000 -1.464 0.000 1.340 238 F CB -1.211 36.214 39.000 -2.624 0.000 1.048 238 F HN -0.123 nan 8.300 nan 0.000 0.551 239 Y N 1.445 121.598 120.300 -0.245 0.000 2.070 239 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 239 Y C 2.388 178.340 175.900 0.085 0.000 1.148 239 Y CA 2.465 60.632 58.100 0.111 0.000 1.125 239 Y CB -0.665 37.873 38.460 0.130 0.000 0.975 239 Y HN 0.025 nan 8.280 nan 0.000 0.492 240 T N 0.449 115.062 114.554 0.097 0.000 2.788 240 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 240 T C 1.435 176.154 174.700 0.031 0.000 1.044 240 T CA 1.565 63.682 62.100 0.028 0.000 1.139 240 T CB -0.337 68.531 68.868 0.000 0.000 0.867 240 T HN 0.496 nan 8.240 nan 0.000 0.454 241 D N 0.961 121.360 120.400 -0.001 0.000 2.097 241 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 241 D C 2.173 178.649 176.300 0.293 0.000 0.984 241 D CA 0.668 54.753 54.000 0.142 0.000 0.826 241 D CB -0.248 40.650 40.800 0.164 0.000 0.973 241 D HN 0.173 nan 8.370 nan 0.000 0.460 242 L N 0.625 121.962 121.223 0.190 0.000 1.978 242 L HA -0.212 4.128 4.340 -0.000 0.000 0.218 242 L C 2.090 178.930 176.870 -0.051 0.000 1.075 242 L CA 1.904 56.846 54.840 0.170 0.000 0.767 242 L CB -1.098 40.921 42.059 -0.066 0.000 0.890 242 L HN 0.151 nan 8.230 nan 0.000 0.434 243 W N -1.516 119.810 121.300 0.043 0.000 2.388 243 W HA -0.062 4.598 4.660 -0.000 0.000 0.294 243 W C 2.467 179.036 176.519 0.083 0.000 1.212 243 W CA 0.920 58.270 57.345 0.008 0.000 1.271 243 W CB -0.694 28.677 29.460 -0.148 0.000 1.126 243 W HN -0.056 nan 8.180 nan 0.000 0.535 244 V N 1.197 121.269 119.914 0.264 0.000 2.358 244 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 244 V C 1.951 178.173 176.094 0.214 0.000 1.047 244 V CA 1.957 64.381 62.300 0.206 0.000 1.035 244 V CB -0.814 31.094 31.823 0.142 0.000 0.658 244 V HN 0.190 nan 8.190 nan 0.000 0.452 245 N N 0.545 119.375 118.700 0.216 0.000 2.142 245 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 245 N C 2.110 177.770 175.510 0.251 0.000 1.023 245 N CA 2.007 55.175 53.050 0.197 0.000 0.852 245 N CB -0.789 37.787 38.487 0.148 0.000 0.998 245 N HN 0.705 nan 8.380 nan 0.000 0.424 246 T N -0.195 114.545 114.554 0.311 0.000 2.708 246 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 246 T C 2.116 177.100 174.700 0.473 0.000 1.037 246 T CA 0.777 63.169 62.100 0.487 0.000 1.146 246 T CB -0.660 68.483 68.868 0.459 0.000 0.865 246 T HN 0.078 nan 8.240 nan 0.000 0.435 247 L N 0.534 121.981 121.223 0.373 0.000 2.012 247 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 247 L C 3.194 180.221 176.870 0.262 0.000 1.073 247 L CA 1.825 56.852 54.840 0.312 0.000 0.748 247 L CB -0.731 41.491 42.059 0.271 0.000 0.891 247 L HN 0.336 nan 8.230 nan 0.000 0.431 248 Q N -0.117 119.825 119.800 0.237 0.000 2.124 248 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 248 Q C 1.993 178.107 176.000 0.190 0.000 0.977 248 Q CA 1.778 57.691 55.803 0.183 0.000 0.850 248 Q CB -0.375 28.457 28.738 0.156 0.000 0.901 248 Q HN 0.397 nan 8.270 nan 0.000 0.429 249 F N 0.380 120.374 119.950 0.073 0.000 2.186 249 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 249 F C 1.690 177.520 175.800 0.050 0.000 1.090 249 F CA 1.391 59.390 58.000 -0.002 0.000 1.307 249 F CB -0.004 38.910 39.000 -0.142 0.000 1.019 249 F HN 0.286 nan 8.300 nan 0.000 0.489 250 I N -1.942 118.776 120.570 0.246 0.000 3.883 250 I HA 0.407 4.577 4.170 -0.000 0.000 0.326 250 I C 1.009 177.188 176.117 0.104 0.000 1.283 250 I CA -0.168 61.235 61.300 0.172 0.000 1.161 250 I CB -1.091 37.111 38.000 0.336 0.000 1.012 250 I HN -0.007 nan 8.210 nan 0.000 0.421 251 A N 2.486 125.368 122.820 0.104 0.000 2.555 251 A HA 0.051 4.371 4.320 -0.000 0.000 0.233 251 A C 0.718 178.318 177.584 0.027 0.000 1.060 251 A CA -0.146 51.945 52.037 0.089 0.000 0.759 251 A CB 0.005 19.063 19.000 0.097 0.000 0.995 251 A HN 0.612 nan 8.150 nan 0.000 0.506 252 R N 1.392 121.909 120.500 0.029 0.000 2.485 252 R HA -0.028 4.312 4.340 -0.000 0.000 0.304 252 R C 0.695 176.982 176.300 -0.021 0.000 0.934 252 R CA 0.347 56.438 56.100 -0.015 0.000 1.102 252 R CB 0.397 30.690 30.300 -0.012 0.000 0.906 252 R HN 0.823 nan 8.270 nan 0.000 0.407 253 K N 0.000 120.374 120.400 -0.044 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 253 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543