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 3hif_1_A DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKXXNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY DATA SEQUENCE G 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.720 174.700 0.034 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.883 68.868 0.025 0.000 0.612 8 D N 0.890 121.314 120.400 0.041 0.000 2.934 8 D HA 0.364 5.004 4.640 -0.001 0.000 0.249 8 D C -1.956 174.377 176.300 0.055 0.000 1.293 8 D CA -1.705 52.322 54.000 0.045 0.000 0.812 8 D CB 1.022 41.852 40.800 0.050 0.000 1.439 8 D HN 0.155 nan 8.370 nan 0.000 0.555 9 P HA -0.208 nan 4.420 nan 0.000 0.222 9 P C 1.330 178.688 177.300 0.096 0.000 1.159 9 P CA 1.658 64.789 63.100 0.052 0.000 0.920 9 P CB 0.128 31.835 31.700 0.011 0.000 0.793 10 T N -0.987 113.618 114.554 0.084 0.000 3.035 10 T HA 0.015 4.365 4.350 -0.001 0.000 0.268 10 T C 1.529 176.366 174.700 0.229 0.000 1.109 10 T CA 0.438 62.625 62.100 0.144 0.000 1.119 10 T CB -0.407 68.508 68.868 0.078 0.000 0.900 10 T HN 0.087 nan 8.240 nan 0.000 0.503 11 L N 0.618 121.923 121.223 0.137 0.000 2.585 11 L HA 0.248 4.588 4.340 -0.001 0.000 0.226 11 L C 2.157 179.111 176.870 0.139 0.000 1.113 11 L CA 0.667 55.565 54.840 0.097 0.000 0.876 11 L CB 0.126 42.194 42.059 0.014 0.000 1.072 11 L HN 0.206 nan 8.230 nan 0.000 0.468 12 E N -0.799 119.496 120.200 0.159 0.000 2.216 12 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 12 E C 1.811 178.499 176.600 0.146 0.000 0.973 12 E CA 0.620 57.094 56.400 0.124 0.000 0.851 12 E CB -0.190 29.567 29.700 0.095 0.000 0.804 12 E HN 0.420 nan 8.360 nan 0.000 0.477 13 W N 0.796 122.081 121.300 -0.025 0.000 2.424 13 W HA 0.034 4.694 4.660 -0.001 0.000 0.323 13 W C 0.276 176.725 176.519 -0.117 0.000 1.175 13 W CA 0.485 57.758 57.345 -0.121 0.000 1.312 13 W CB -0.880 28.560 29.460 -0.033 0.000 1.186 13 W HN 0.007 nan 8.180 nan 0.000 0.463 14 F N 2.582 122.504 119.950 -0.046 0.000 2.392 14 F HA 0.155 4.682 4.527 -0.001 0.000 0.318 14 F C 0.581 176.295 175.800 -0.144 0.000 1.209 14 F CA 1.006 58.900 58.000 -0.177 0.000 0.914 14 F CB -0.281 38.766 39.000 0.078 0.000 1.103 14 F HN 0.150 nan 8.300 nan 0.000 0.591 15 L N 2.481 123.559 121.223 -0.243 0.000 1.270 15 L HA -0.111 4.229 4.340 -0.001 0.000 0.127 15 L C 1.775 178.520 176.870 -0.209 0.000 1.395 15 L CA 1.665 56.427 54.840 -0.130 0.000 1.244 15 L CB -1.318 40.745 42.059 0.008 0.000 2.440 15 L HN 0.335 nan 8.230 nan 0.000 0.465 16 S N -0.329 115.214 115.700 -0.262 0.000 2.469 16 S HA -0.028 4.442 4.470 -0.001 0.000 0.238 16 S C 0.836 175.267 174.600 -0.281 0.000 0.998 16 S CA 1.254 59.286 58.200 -0.280 0.000 0.957 16 S CB -0.733 62.278 63.200 -0.315 0.000 0.764 16 S HN 0.584 nan 8.310 nan 0.000 0.514 17 H N 1.823 120.632 119.070 -0.436 0.000 2.423 17 H HA 0.562 5.117 4.556 -0.001 0.000 0.227 17 H C 0.292 175.312 175.328 -0.515 0.000 1.596 17 H CA -0.790 54.958 56.048 -0.499 0.000 1.207 17 H CB -0.642 28.726 29.762 -0.656 0.000 1.595 17 H HN 0.613 nan 8.280 nan 0.000 0.534 18 C N -1.234 117.846 119.300 -0.365 0.000 2.744 18 C HA 0.134 4.594 4.460 -0.001 0.000 0.317 18 C C -0.903 173.838 174.990 -0.415 0.000 1.203 18 C CA -1.195 57.575 59.018 -0.413 0.000 1.140 18 C CB 0.958 28.495 27.740 -0.339 0.000 1.303 18 C HN 0.581 nan 8.230 nan 0.000 0.501 19 H N 1.123 120.099 119.070 -0.158 0.000 2.604 19 H HA 0.566 5.122 4.556 -0.001 0.000 0.306 19 H C -0.143 174.940 175.328 -0.408 0.000 1.075 19 H CA 0.271 56.161 56.048 -0.263 0.000 1.357 19 H CB 1.007 30.630 29.762 -0.231 0.000 1.426 19 H HN 0.576 nan 8.280 nan 0.000 0.470 20 I N 4.109 124.521 120.570 -0.263 0.000 2.331 20 I HA 0.168 4.337 4.170 -0.001 0.000 0.292 20 I C 0.085 176.022 176.117 -0.300 0.000 0.998 20 I CA -0.306 60.887 61.300 -0.177 0.000 1.267 20 I CB 0.611 38.591 38.000 -0.034 0.000 1.386 20 I HN 0.498 nan 8.210 nan 0.000 0.476 21 H N 4.421 123.572 119.070 0.135 0.000 2.524 21 H HA 0.448 5.004 4.556 -0.001 0.000 0.353 21 H C -0.820 174.461 175.328 -0.077 0.000 1.136 21 H CA -0.968 55.066 56.048 -0.023 0.000 1.193 21 H CB 1.614 31.317 29.762 -0.098 0.000 1.558 21 H HN 0.423 nan 8.280 nan 0.000 0.515 22 K N 2.233 122.586 120.400 -0.078 0.000 2.144 22 K HA 0.310 4.630 4.320 -0.001 0.000 0.270 22 K C -1.191 175.234 176.600 -0.292 0.000 1.005 22 K CA -0.424 55.825 56.287 -0.064 0.000 0.932 22 K CB 0.910 33.392 32.500 -0.029 0.000 1.021 22 K HN 0.501 nan 8.250 nan 0.000 0.462 23 Y N 2.184 122.516 120.300 0.053 0.000 2.331 23 Y HA 0.218 4.768 4.550 -0.001 0.000 0.326 23 Y C -2.218 173.691 175.900 0.014 0.000 1.020 23 Y CA -2.435 55.683 58.100 0.029 0.000 1.136 23 Y CB 1.618 40.088 38.460 0.017 0.000 1.157 23 Y HN 0.484 nan 8.280 nan 0.000 0.444 24 P HA 0.069 nan 4.420 nan 0.000 0.275 24 P C -0.255 177.092 177.300 0.078 0.000 1.227 24 P CA -0.262 62.885 63.100 0.078 0.000 0.781 24 P CB 1.112 32.841 31.700 0.047 0.000 0.906 25 S N 1.731 117.460 115.700 0.048 0.000 2.558 25 S HA 0.016 4.486 4.470 -0.001 0.000 0.291 25 S C 0.570 175.181 174.600 0.019 0.000 1.306 25 S CA -0.102 58.116 58.200 0.029 0.000 1.056 25 S CB -0.197 63.014 63.200 0.018 0.000 0.836 25 S HN 0.431 nan 8.310 nan 0.000 0.504 26 K N -0.760 119.641 120.400 0.000 0.000 3.512 26 K HA -0.145 4.175 4.320 -0.001 0.000 0.309 26 K C 0.094 176.691 176.600 -0.006 0.000 1.350 26 K CA 1.313 57.591 56.287 -0.015 0.000 0.960 26 K CB -2.351 30.142 32.500 -0.011 0.000 1.290 26 K HN 1.045 nan 8.250 nan 0.000 0.454 27 S N -0.427 115.285 115.700 0.021 0.000 2.438 27 S HA 0.512 4.981 4.470 -0.001 0.000 0.293 27 S C 0.250 174.856 174.600 0.010 0.000 1.141 27 S CA -0.651 57.579 58.200 0.051 0.000 1.080 27 S CB 1.697 64.969 63.200 0.120 0.000 0.978 27 S HN 0.111 nan 8.310 nan 0.000 0.479 28 T N 4.246 118.795 114.554 -0.009 0.000 2.916 28 T HA 0.211 4.560 4.350 -0.001 0.000 0.303 28 T C 0.971 175.561 174.700 -0.183 0.000 1.025 28 T CA -0.203 61.833 62.100 -0.108 0.000 1.142 28 T CB 0.420 69.232 68.868 -0.093 0.000 0.947 28 T HN 0.536 nan 8.240 nan 0.000 0.544 29 L N 3.014 124.044 121.223 -0.322 0.000 2.262 29 L HA 0.317 4.657 4.340 -0.001 0.000 0.197 29 L C 0.345 176.970 176.870 -0.409 0.000 1.073 29 L CA 0.802 55.387 54.840 -0.424 0.000 0.800 29 L CB 0.140 41.778 42.059 -0.701 0.000 0.987 29 L HN 0.527 nan 8.230 nan 0.000 0.470 30 I N -0.542 119.787 120.570 -0.401 0.000 2.406 30 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 30 I C -0.152 175.780 176.117 -0.308 0.000 0.999 30 I CA -0.758 60.353 61.300 -0.315 0.000 1.124 30 I CB 0.801 38.653 38.000 -0.247 0.000 1.289 30 I HN 0.149 nan 8.210 nan 0.000 0.441 31 H N 3.428 122.429 119.070 -0.115 0.000 2.517 31 H HA 0.333 4.889 4.556 -0.001 0.000 0.346 31 H C -0.194 174.669 175.328 -0.776 0.000 1.222 31 H CA -0.633 55.224 56.048 -0.320 0.000 1.314 31 H CB 1.522 31.247 29.762 -0.060 0.000 1.609 31 H HN 0.531 nan 8.280 nan 0.000 0.571 32 Q N -0.286 118.767 119.800 -1.245 0.000 2.373 32 Q HA 0.226 4.566 4.340 -0.001 0.000 0.255 32 Q C 0.643 176.392 176.000 -0.417 0.000 0.980 32 Q CA 0.652 55.871 55.803 -0.974 0.000 0.882 32 Q CB 0.427 28.400 28.738 -1.275 0.000 1.249 32 Q HN 0.980 nan 8.270 nan 0.000 0.438 33 G N 2.362 110.996 108.800 -0.276 0.000 2.155 33 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.257 33 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.257 33 G C 0.563 175.403 174.900 -0.100 0.000 0.983 33 G CA 0.669 45.680 45.100 -0.148 0.000 0.676 33 G HN 0.873 nan 8.290 nan 0.000 0.528 34 E N -0.061 120.077 120.200 -0.103 0.000 2.113 34 E HA -0.156 4.194 4.350 -0.001 0.000 0.210 34 E C 0.947 177.536 176.600 -0.018 0.000 1.040 34 E CA 1.510 57.883 56.400 -0.045 0.000 0.847 34 E CB -0.079 29.609 29.700 -0.021 0.000 0.755 34 E HN 0.600 nan 8.360 nan 0.000 0.459 35 K N -1.450 118.943 120.400 -0.011 0.000 2.062 35 K HA -0.039 4.281 4.320 -0.001 0.000 1.030 35 K C -1.549 175.048 176.600 -0.005 0.000 0.820 35 K CA 0.194 56.479 56.287 -0.003 0.000 0.954 35 K CB -0.797 31.699 32.500 -0.006 0.000 3.382 35 K HN 0.232 nan 8.250 nan 0.000 0.135 36 A N 3.981 126.819 122.820 0.031 0.000 2.395 36 A HA 0.272 4.592 4.320 -0.001 0.000 0.286 36 A C 0.358 177.883 177.584 -0.099 0.000 1.193 36 A CA 0.353 52.413 52.037 0.038 0.000 0.852 36 A CB 0.046 19.167 19.000 0.202 0.000 1.118 36 A HN 0.631 nan 8.150 nan 0.000 0.524 37 E N 0.970 120.885 120.200 -0.474 0.000 2.858 37 E HA 0.164 4.513 4.350 -0.001 0.000 0.195 37 E C -1.150 174.775 176.600 -1.126 0.000 0.952 37 E CA 0.063 55.989 56.400 -0.790 0.000 1.294 37 E CB 1.067 30.589 29.700 -0.297 0.000 1.048 37 E HN 0.688 nan 8.360 nan 0.000 0.485 38 T N 0.125 113.966 114.554 -1.188 0.000 3.128 38 T HA 0.311 4.661 4.350 -0.001 0.000 0.363 38 T C -1.036 173.415 174.700 -0.415 0.000 1.610 38 T CA -0.840 60.757 62.100 -0.840 0.000 1.126 38 T CB 1.631 69.980 68.868 -0.866 0.000 1.416 38 T HN 0.068 nan 8.240 nan 0.000 0.480 39 L N 1.637 122.820 121.223 -0.067 0.000 2.827 39 L HA -0.067 4.273 4.340 -0.001 0.000 0.716 39 L C -1.627 175.076 176.870 -0.278 0.000 1.244 39 L CA 0.346 55.128 54.840 -0.097 0.000 1.332 39 L CB -1.646 40.350 42.059 -0.105 0.000 2.036 39 L HN 0.854 nan 8.230 nan 0.000 0.930 40 Y N 1.612 122.006 120.300 0.157 0.000 2.509 40 Y HA 0.658 5.208 4.550 -0.001 0.000 0.341 40 Y C -0.185 175.925 175.900 0.351 0.000 1.038 40 Y CA -0.799 57.424 58.100 0.206 0.000 1.089 40 Y CB 1.749 40.277 38.460 0.113 0.000 1.241 40 Y HN 0.298 nan 8.280 nan 0.000 0.468 41 Y N 2.830 123.353 120.300 0.371 0.000 2.326 41 Y HA 0.547 5.096 4.550 -0.001 0.000 0.329 41 Y C -1.000 174.993 175.900 0.154 0.000 0.973 41 Y CA -1.229 57.031 58.100 0.268 0.000 1.162 41 Y CB 0.777 39.455 38.460 0.363 0.000 1.147 41 Y HN 0.550 nan 8.280 nan 0.000 0.456 42 I N 7.682 128.016 120.570 -0.394 0.000 2.483 42 I HA 0.011 4.181 4.170 -0.001 0.000 0.291 42 I C 0.641 176.541 176.117 -0.363 0.000 1.112 42 I CA 0.029 61.166 61.300 -0.272 0.000 1.350 42 I CB 0.711 38.563 38.000 -0.246 0.000 1.419 42 I HN 0.628 nan 8.210 nan 0.000 0.523 43 V N 5.264 125.176 119.914 -0.004 0.000 2.591 43 V HA -0.030 4.089 4.120 -0.001 0.000 0.249 43 V C 0.791 176.910 176.094 0.041 0.000 1.053 43 V CA 1.211 63.587 62.300 0.125 0.000 1.068 43 V CB -0.550 31.399 31.823 0.211 0.000 0.689 43 V HN 0.758 nan 8.190 nan 0.000 0.462 44 K N -1.265 119.143 120.400 0.014 0.000 2.570 44 K HA 0.505 4.824 4.320 -0.001 0.000 0.256 44 K C -0.290 176.310 176.600 0.000 0.000 0.939 44 K CA 0.339 56.631 56.287 0.008 0.000 0.833 44 K CB 1.542 34.063 32.500 0.034 0.000 1.318 44 K HN 0.294 nan 8.250 nan 0.000 0.433 45 G N 1.325 110.114 108.800 -0.019 0.000 2.416 45 G HA2 0.004 3.964 3.960 -0.001 0.000 0.203 45 G HA3 0.004 3.964 3.960 -0.001 0.000 0.203 45 G C -1.301 173.577 174.900 -0.037 0.000 1.227 45 G CA -0.297 44.792 45.100 -0.019 0.000 1.041 45 G HN 1.339 nan 8.290 nan 0.000 0.546 46 S N -1.539 114.145 115.700 -0.026 0.000 2.550 46 S HA 0.925 5.395 4.470 -0.001 0.000 0.270 46 S C -0.427 174.162 174.600 -0.018 0.000 1.145 46 S CA 0.436 58.626 58.200 -0.017 0.000 0.852 46 S CB 1.683 64.886 63.200 0.006 0.000 1.119 46 S HN 2.420 nan 8.310 nan 0.000 0.465 47 V N -1.739 118.156 119.914 -0.030 0.000 3.158 47 V HA 1.061 5.181 4.120 -0.001 0.000 0.311 47 V C -0.430 175.584 176.094 -0.133 0.000 1.181 47 V CA -0.836 61.409 62.300 -0.091 0.000 1.054 47 V CB 1.214 32.947 31.823 -0.150 0.000 1.085 47 V HN 1.854 nan 8.190 nan 0.000 0.446 48 A N 0.994 123.685 122.820 -0.214 0.000 2.353 48 A HA 0.765 5.085 4.320 -0.001 0.000 0.299 48 A C -0.762 176.680 177.584 -0.237 0.000 1.089 48 A CA -0.581 51.240 52.037 -0.359 0.000 0.736 48 A CB 1.588 20.315 19.000 -0.454 0.000 1.195 48 A HN 1.400 nan 8.150 nan 0.000 0.447 49 V N 5.043 124.835 119.914 -0.203 0.000 2.352 49 V HA 0.179 4.299 4.120 -0.001 0.000 0.253 49 V C 0.467 176.519 176.094 -0.071 0.000 1.083 49 V CA 0.316 62.562 62.300 -0.090 0.000 0.993 49 V CB -0.676 31.118 31.823 -0.049 0.000 1.111 49 V HN 0.767 nan 8.190 nan 0.000 0.490 50 L N 5.685 126.890 121.223 -0.031 0.000 2.657 50 L HA 0.767 5.107 4.340 -0.001 0.000 0.240 50 L C -0.060 176.874 176.870 0.106 0.000 1.151 50 L CA -0.896 53.918 54.840 -0.044 0.000 0.831 50 L CB 1.441 43.386 42.059 -0.190 0.000 1.539 50 L HN 0.619 nan 8.230 nan 0.000 0.511 51 I N -2.205 118.406 120.570 0.069 0.000 2.793 51 I HA 0.379 4.548 4.170 -0.001 0.000 0.295 51 I C -1.446 174.717 176.117 0.077 0.000 1.610 51 I CA -1.007 60.427 61.300 0.223 0.000 0.986 51 I CB 2.095 40.187 38.000 0.153 0.000 1.402 51 I HN 0.249 nan 8.210 nan 0.000 0.500 52 K N 2.871 123.373 120.400 0.170 0.000 2.235 52 K HA 0.471 4.791 4.320 -0.001 0.000 0.266 52 K C -0.748 175.904 176.600 0.086 0.000 0.980 52 K CA -0.208 56.107 56.287 0.046 0.000 0.849 52 K CB 1.281 33.855 32.500 0.124 0.000 1.098 52 K HN 0.707 nan 8.250 nan 0.000 0.445 53 D N 1.396 121.818 120.400 0.037 0.000 2.453 53 D HA 0.096 4.735 4.640 -0.001 0.000 0.282 53 D C -0.518 175.803 176.300 0.036 0.000 1.222 53 D CA -0.168 53.855 54.000 0.039 0.000 1.079 53 D CB 0.675 41.486 40.800 0.019 0.000 1.128 53 D HN 0.440 nan 8.370 nan 0.000 0.568 54 E N 0.851 121.068 120.200 0.028 0.000 2.558 54 E HA 0.015 4.365 4.350 -0.001 0.000 0.255 54 E C 0.924 177.534 176.600 0.017 0.000 0.968 54 E CA 0.568 56.982 56.400 0.023 0.000 0.939 54 E CB 0.274 29.984 29.700 0.018 0.000 0.921 54 E HN 0.635 nan 8.360 nan 0.000 0.477 55 E N 1.836 122.047 120.200 0.018 0.000 2.967 55 E HA -0.248 4.102 4.350 -0.001 0.000 0.371 55 E C 0.032 176.638 176.600 0.011 0.000 1.444 55 E CA 0.900 57.308 56.400 0.013 0.000 1.223 55 E CB -1.456 28.248 29.700 0.006 0.000 1.674 55 E HN 0.646 nan 8.360 nan 0.000 0.528 56 G N -0.262 108.538 108.800 -0.000 0.000 2.684 56 G HA2 0.607 4.566 3.960 -0.001 0.000 0.290 56 G HA3 0.607 4.566 3.960 -0.001 0.000 0.290 56 G C -0.884 174.001 174.900 -0.025 0.000 1.425 56 G CA -0.026 45.065 45.100 -0.015 0.000 0.822 56 G HN 0.466 nan 8.290 nan 0.000 0.482 57 K N -0.528 119.843 120.400 -0.047 0.000 1.774 57 K HA -0.011 4.308 4.320 -0.001 0.000 0.095 57 K C 0.345 176.904 176.600 -0.069 0.000 1.841 57 K CA 0.162 56.421 56.287 -0.048 0.000 0.754 57 K CB -1.280 31.204 32.500 -0.026 0.000 2.891 57 K HN 0.774 nan 8.250 nan 0.000 0.567 58 E N 0.582 120.717 120.200 -0.109 0.000 2.162 58 E HA -0.270 4.080 4.350 -0.001 0.000 0.209 58 E C -0.159 176.386 176.600 -0.091 0.000 1.328 58 E CA 0.826 57.136 56.400 -0.150 0.000 0.712 58 E CB -1.030 28.576 29.700 -0.157 0.000 1.107 58 E HN 0.367 nan 8.360 nan 0.000 0.347 59 M N 0.900 120.467 119.600 -0.055 0.000 2.284 59 M HA 0.022 4.501 4.480 -0.001 0.000 0.351 59 M C 0.429 176.703 176.300 -0.043 0.000 1.443 59 M CA 0.135 55.415 55.300 -0.034 0.000 1.031 59 M CB 0.365 32.958 32.600 -0.013 0.000 1.893 59 M HN 0.094 nan 8.290 nan 0.000 0.456 60 I N 4.158 124.697 120.570 -0.051 0.000 3.363 60 I HA -0.049 4.120 4.170 -0.001 0.000 0.234 60 I C 0.872 176.959 176.117 -0.049 0.000 1.263 60 I CA 0.545 61.797 61.300 -0.081 0.000 0.921 60 I CB 0.322 38.256 38.000 -0.109 0.000 1.614 60 I HN 0.801 nan 8.210 nan 0.000 0.879 61 L N -1.436 119.743 121.223 -0.072 0.000 2.481 61 L HA 0.208 4.548 4.340 -0.001 0.000 0.253 61 L C 0.347 177.203 176.870 -0.023 0.000 1.071 61 L CA 0.368 55.192 54.840 -0.026 0.000 1.189 61 L CB 0.575 42.629 42.059 -0.008 0.000 2.356 61 L HN 0.737 nan 8.230 nan 0.000 0.545 62 S N -1.790 113.854 115.700 -0.093 0.000 2.800 62 S HA 0.549 5.019 4.470 -0.001 0.000 0.293 62 S C -2.100 172.389 174.600 -0.186 0.000 1.209 62 S CA -0.284 57.889 58.200 -0.044 0.000 0.884 62 S CB 1.420 64.618 63.200 -0.003 0.000 1.244 62 S HN 0.026 nan 8.310 nan 0.000 0.540 63 Y N 0.712 121.006 120.300 -0.010 0.000 2.278 63 Y HA 0.447 4.997 4.550 -0.001 0.000 0.328 63 Y C -0.990 174.880 175.900 -0.050 0.000 1.166 63 Y CA -0.454 57.622 58.100 -0.040 0.000 1.211 63 Y CB 1.074 39.505 38.460 -0.048 0.000 1.167 63 Y HN 0.587 nan 8.280 nan 0.000 0.434 64 L N 4.290 125.550 121.223 0.060 0.000 2.309 64 L HA 0.588 4.928 4.340 -0.001 0.000 0.282 64 L C -0.380 176.477 176.870 -0.022 0.000 1.036 64 L CA -0.631 54.212 54.840 0.006 0.000 0.806 64 L CB 1.191 43.233 42.059 -0.029 0.000 1.220 64 L HN 0.568 nan 8.230 nan 0.000 0.429 65 N N 0.753 119.419 118.700 -0.057 0.000 2.890 65 N HA 0.198 4.938 4.740 -0.001 0.000 0.317 65 N C -0.819 174.604 175.510 -0.145 0.000 1.355 65 N CA -0.843 52.158 53.050 -0.082 0.000 0.803 65 N CB 0.572 39.016 38.487 -0.071 0.000 1.465 65 N HN 0.486 nan 8.380 nan 0.000 0.591 66 Q N 0.049 119.769 119.800 -0.133 0.000 2.368 66 Q HA 0.128 4.468 4.340 -0.001 0.000 0.331 66 Q C 0.391 176.247 176.000 -0.239 0.000 1.086 66 Q CA 1.361 57.059 55.803 -0.174 0.000 1.031 66 Q CB -0.277 28.407 28.738 -0.089 0.000 1.125 66 Q HN 0.848 nan 8.270 nan 0.000 0.389 67 G N 3.350 111.880 108.800 -0.449 0.000 2.142 67 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.225 67 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.225 67 G C -0.934 173.630 174.900 -0.560 0.000 1.015 67 G CA 0.037 44.869 45.100 -0.448 0.000 0.716 67 G HN 0.696 nan 8.290 nan 0.000 0.508 68 D N -0.588 119.386 120.400 -0.710 0.000 2.481 68 D HA 0.680 5.320 4.640 -0.001 0.000 0.244 68 D C 0.054 176.077 176.300 -0.463 0.000 1.057 68 D CA -0.347 53.374 54.000 -0.464 0.000 0.848 68 D CB 1.089 41.756 40.800 -0.221 0.000 1.388 68 D HN -0.030 nan 8.370 nan 0.000 0.475 69 F N 0.938 120.907 119.950 0.032 0.000 2.399 69 F HA 0.421 4.948 4.527 -0.001 0.000 0.328 69 F C 0.674 176.538 175.800 0.106 0.000 1.084 69 F CA -0.740 57.334 58.000 0.122 0.000 1.053 69 F CB 0.781 39.869 39.000 0.147 0.000 1.209 69 F HN 0.022 nan 8.300 nan 0.000 0.502 70 I N 0.568 121.369 120.570 0.385 0.000 2.750 70 I HA 0.320 4.490 4.170 -0.001 0.000 0.308 70 I C 0.813 177.114 176.117 0.306 0.000 1.016 70 I CA -1.196 60.273 61.300 0.281 0.000 1.098 70 I CB 0.923 39.077 38.000 0.257 0.000 1.279 70 I HN 0.679 nan 8.210 nan 0.000 0.454 71 G N 4.223 113.160 108.800 0.229 0.000 2.098 71 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.252 71 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.252 71 G C 0.880 175.946 174.900 0.276 0.000 0.785 71 G CA 0.571 45.810 45.100 0.232 0.000 1.123 71 G HN 0.831 nan 8.290 nan 0.000 0.375 72 E N 0.311 120.650 120.200 0.232 0.000 2.442 72 E HA -0.008 4.341 4.350 -0.001 0.000 0.195 72 E C 2.041 178.792 176.600 0.252 0.000 1.030 72 E CA 0.141 56.669 56.400 0.213 0.000 0.869 72 E CB -0.147 29.676 29.700 0.206 0.000 0.857 72 E HN 0.485 nan 8.360 nan 0.000 0.505 73 L N 1.323 122.672 121.223 0.210 0.000 2.156 73 L HA 0.104 4.443 4.340 -0.001 0.000 0.208 73 L C 2.497 179.480 176.870 0.189 0.000 1.095 73 L CA 1.735 56.689 54.840 0.189 0.000 0.770 73 L CB -1.010 41.120 42.059 0.118 0.000 0.914 73 L HN 0.275 nan 8.230 nan 0.000 0.439 74 G N -0.570 108.341 108.800 0.185 0.000 2.408 74 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 74 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 74 G C 1.656 176.393 174.900 -0.273 0.000 1.150 74 G CA 0.697 45.910 45.100 0.187 0.000 0.776 74 G HN 0.297 nan 8.290 nan 0.000 0.542 75 L N 0.365 121.024 121.223 -0.939 0.000 2.010 75 L HA 0.031 4.371 4.340 -0.001 0.000 0.219 75 L C 0.734 177.026 176.870 -0.963 0.000 1.077 75 L CA 1.028 54.734 54.840 -1.890 0.000 0.773 75 L CB -0.648 40.626 42.059 -1.307 0.000 0.892 75 L HN 0.166 nan 8.230 nan 0.000 0.436 76 F N 0.869 120.625 119.950 -0.323 0.000 2.394 76 F HA 0.394 4.920 4.527 -0.001 0.000 0.340 76 F C 0.562 176.303 175.800 -0.099 0.000 1.105 76 F CA -0.405 57.501 58.000 -0.157 0.000 1.124 76 F CB 0.391 39.337 39.000 -0.091 0.000 1.145 76 F HN 0.209 nan 8.300 nan 0.000 0.505 77 E N 1.975 122.235 120.200 0.099 0.000 7.486 77 E HA -0.136 4.213 4.350 -0.001 0.000 0.266 77 E C -1.319 175.310 176.600 0.048 0.000 0.825 77 E CA -0.485 55.956 56.400 0.069 0.000 1.529 77 E CB -0.061 29.685 29.700 0.077 0.000 0.910 77 E HN 0.666 nan 8.360 nan 0.000 0.263 78 E N 2.366 122.591 120.200 0.041 0.000 2.418 78 E HA 0.405 4.755 4.350 -0.001 0.000 0.261 78 E C 1.132 177.764 176.600 0.053 0.000 1.070 78 E CA 1.059 57.488 56.400 0.048 0.000 0.931 78 E CB 1.012 30.734 29.700 0.037 0.000 0.954 78 E HN 0.981 nan 8.360 nan 0.000 0.439 79 G N 1.642 110.479 108.800 0.061 0.000 2.936 79 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.237 79 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.237 79 G C -0.122 174.818 174.900 0.065 0.000 1.403 79 G CA 0.148 45.279 45.100 0.052 0.000 1.011 79 G HN 0.428 nan 8.290 nan 0.000 0.568 80 Q N 0.413 120.247 119.800 0.057 0.000 2.377 80 Q HA -0.219 4.121 4.340 -0.001 0.000 0.234 80 Q C 0.504 176.534 176.000 0.050 0.000 0.847 80 Q CA 2.714 58.553 55.803 0.061 0.000 1.280 80 Q CB -1.912 26.889 28.738 0.105 0.000 1.717 80 Q HN 1.208 nan 8.270 nan 0.000 0.579 81 E N -0.641 119.576 120.200 0.028 0.000 2.081 81 E HA 0.581 4.930 4.350 -0.001 0.000 0.281 81 E C 0.402 176.990 176.600 -0.019 0.000 0.986 81 E CA -0.428 55.974 56.400 0.002 0.000 0.796 81 E CB 1.122 30.823 29.700 0.001 0.000 1.085 81 E HN 0.225 nan 8.360 nan 0.000 0.398 82 R N 2.196 122.673 120.500 -0.037 0.000 2.625 82 R HA -0.024 4.316 4.340 -0.001 0.000 0.040 82 R C -0.804 175.452 176.300 -0.074 0.000 0.501 82 R CA 0.588 56.668 56.100 -0.033 0.000 0.750 82 R CB -1.343 28.944 30.300 -0.022 0.000 0.811 82 R HN 0.555 nan 8.270 nan 0.000 0.604 83 S N 0.671 116.319 115.700 -0.087 0.000 2.516 83 S HA 0.321 4.790 4.470 -0.001 0.000 0.285 83 S C 0.854 175.405 174.600 -0.082 0.000 1.312 83 S CA 1.212 59.344 58.200 -0.114 0.000 1.026 83 S CB 0.325 63.493 63.200 -0.054 0.000 0.801 83 S HN 1.822 nan 8.310 nan 0.000 0.504 84 A N 1.640 124.416 122.820 -0.074 0.000 2.723 84 A HA 0.397 4.717 4.320 -0.001 0.000 0.277 84 A C -1.023 176.593 177.584 0.053 0.000 1.178 84 A CA -0.019 52.023 52.037 0.008 0.000 0.543 84 A CB -0.968 18.027 19.000 -0.008 0.000 1.684 84 A HN 1.788 nan 8.150 nan 0.000 0.772 85 W N -1.941 119.326 121.300 -0.055 0.000 3.235 85 W HA 0.506 5.166 4.660 -0.001 0.000 0.318 85 W C -1.942 174.493 176.519 -0.139 0.000 1.124 85 W CA 0.319 57.611 57.345 -0.088 0.000 1.110 85 W CB 0.925 30.343 29.460 -0.070 0.000 1.415 85 W HN 1.295 nan 8.180 nan 0.000 0.563 86 V N 3.145 123.202 119.914 0.237 0.000 2.891 86 V HA 0.630 4.750 4.120 -0.001 0.000 0.304 86 V C -0.473 175.559 176.094 -0.103 0.000 1.171 86 V CA -0.925 61.354 62.300 -0.035 0.000 0.943 86 V CB 2.326 34.040 31.823 -0.182 0.000 1.037 86 V HN 0.473 nan 8.190 nan 0.000 0.427 87 R N 2.345 122.750 120.500 -0.158 0.000 2.774 87 R HA 0.860 5.200 4.340 -0.001 0.000 0.272 87 R C -1.014 175.186 176.300 -0.167 0.000 1.000 87 R CA -0.430 55.570 56.100 -0.166 0.000 0.906 87 R CB 2.248 32.456 30.300 -0.153 0.000 1.227 87 R HN 0.922 nan 8.270 nan 0.000 0.468 88 A N 2.914 125.654 122.820 -0.134 0.000 2.269 88 A HA 0.231 4.550 4.320 -0.001 0.000 0.302 88 A C 0.479 178.036 177.584 -0.045 0.000 1.266 88 A CA -0.447 51.534 52.037 -0.093 0.000 0.894 88 A CB 1.196 20.166 19.000 -0.049 0.000 1.147 88 A HN 0.859 nan 8.150 nan 0.000 0.537 89 K N 1.815 122.198 120.400 -0.028 0.000 1.973 89 K HA -0.056 4.264 4.320 -0.001 0.000 0.210 89 K C 1.246 177.855 176.600 0.016 0.000 1.045 89 K CA 2.218 58.513 56.287 0.014 0.000 0.937 89 K CB -0.237 32.318 32.500 0.092 0.000 0.721 89 K HN 0.811 nan 8.250 nan 0.000 0.438 90 T N -2.186 112.377 114.554 0.014 0.000 2.923 90 T HA 0.658 5.007 4.350 -0.001 0.000 0.281 90 T C -0.227 174.488 174.700 0.025 0.000 0.995 90 T CA -0.676 61.432 62.100 0.013 0.000 0.985 90 T CB 1.443 70.313 68.868 0.002 0.000 1.114 90 T HN 0.217 nan 8.240 nan 0.000 0.548 91 A N 0.854 123.693 122.820 0.032 0.000 2.484 91 A HA 0.516 4.836 4.320 -0.001 0.000 0.268 91 A C 0.790 178.412 177.584 0.064 0.000 1.114 91 A CA -0.635 51.435 52.037 0.056 0.000 0.780 91 A CB -1.745 17.281 19.000 0.043 0.000 1.061 91 A HN 1.337 nan 8.150 nan 0.000 0.505 92 C N 1.412 120.775 119.300 0.106 0.000 2.889 92 C HA 0.816 5.276 4.460 -0.001 0.000 0.307 92 C C -0.515 174.589 174.990 0.190 0.000 1.251 92 C CA -1.017 58.063 59.018 0.104 0.000 1.593 92 C CB 0.995 28.767 27.740 0.052 0.000 2.104 92 C HN 0.816 nan 8.230 nan 0.000 0.476 93 E N 1.022 121.314 120.200 0.153 0.000 2.134 93 E HA 0.580 4.929 4.350 -0.001 0.000 0.278 93 E C -1.095 175.637 176.600 0.220 0.000 0.959 93 E CA -0.469 56.046 56.400 0.193 0.000 0.783 93 E CB 1.844 31.619 29.700 0.123 0.000 1.095 93 E HN 0.547 nan 8.360 nan 0.000 0.399 94 V N 2.409 122.529 119.914 0.344 0.000 2.376 94 V HA 0.466 4.586 4.120 -0.001 0.000 0.287 94 V C 0.027 176.347 176.094 0.377 0.000 1.015 94 V CA -0.904 61.597 62.300 0.336 0.000 0.834 94 V CB 1.377 33.380 31.823 0.301 0.000 1.001 94 V HN 0.792 nan 8.190 nan 0.000 0.428 95 A N 4.834 127.851 122.820 0.328 0.000 2.354 95 A HA 0.760 5.079 4.320 -0.001 0.000 0.269 95 A C 0.137 177.889 177.584 0.281 0.000 1.109 95 A CA -0.309 51.881 52.037 0.255 0.000 0.800 95 A CB 0.441 19.586 19.000 0.242 0.000 1.045 95 A HN 0.996 nan 8.150 nan 0.000 0.489 96 E N 0.733 121.025 120.200 0.153 0.000 2.356 96 E HA 0.701 5.051 4.350 -0.001 0.000 0.275 96 E C -1.696 174.863 176.600 -0.068 0.000 0.904 96 E CA -0.733 55.674 56.400 0.012 0.000 0.757 96 E CB 1.702 31.363 29.700 -0.064 0.000 1.232 96 E HN 0.487 nan 8.360 nan 0.000 0.442 97 I N 1.371 121.843 120.570 -0.163 0.000 2.722 97 I HA 0.258 4.428 4.170 -0.001 0.000 0.295 97 I C -0.877 175.144 176.117 -0.160 0.000 1.161 97 I CA -0.371 60.841 61.300 -0.146 0.000 1.032 97 I CB 2.382 40.268 38.000 -0.190 0.000 1.244 97 I HN 0.755 nan 8.210 nan 0.000 0.421 98 S N 5.861 121.498 115.700 -0.106 0.000 2.560 98 S HA 0.107 4.577 4.470 -0.001 0.000 0.284 98 S C 1.105 175.713 174.600 0.013 0.000 1.327 98 S CA 0.125 58.257 58.200 -0.114 0.000 1.055 98 S CB 0.077 63.241 63.200 -0.060 0.000 0.868 98 S HN 0.673 nan 8.310 nan 0.000 0.506 99 Y N 1.884 122.154 120.300 -0.049 0.000 2.114 99 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 99 Y C 2.718 178.633 175.900 0.024 0.000 1.165 99 Y CA 1.660 59.748 58.100 -0.019 0.000 1.148 99 Y CB -0.185 38.243 38.460 -0.054 0.000 0.972 99 Y HN 0.711 nan 8.280 nan 0.000 0.504 100 K N 0.988 121.483 120.400 0.157 0.000 2.097 100 K HA -0.235 4.085 4.320 -0.001 0.000 0.205 100 K C 2.108 178.734 176.600 0.044 0.000 1.050 100 K CA 1.571 57.902 56.287 0.074 0.000 0.938 100 K CB -0.098 32.425 32.500 0.038 0.000 0.718 100 K HN 0.127 nan 8.250 nan 0.000 0.442 101 K N -0.098 120.325 120.400 0.037 0.000 2.057 101 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 101 K C 1.936 178.552 176.600 0.026 0.000 1.050 101 K CA 1.250 57.531 56.287 -0.009 0.000 0.935 101 K CB -0.311 32.157 32.500 -0.054 0.000 0.715 101 K HN 0.077 nan 8.250 nan 0.000 0.439 102 F N 1.980 121.896 119.950 -0.058 0.000 2.095 102 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 102 F C 1.932 177.725 175.800 -0.013 0.000 1.104 102 F CA 1.625 59.612 58.000 -0.021 0.000 1.232 102 F CB -0.176 38.839 39.000 0.024 0.000 0.987 102 F HN -0.029 nan 8.300 nan 0.000 0.475 103 R N -0.190 120.292 120.500 -0.031 0.000 2.200 103 R HA -0.197 4.143 4.340 -0.001 0.000 0.234 103 R C 2.122 178.342 176.300 -0.133 0.000 1.127 103 R CA 1.680 57.698 56.100 -0.136 0.000 0.989 103 R CB -0.397 29.866 30.300 -0.061 0.000 0.869 103 R HN 0.524 nan 8.270 nan 0.000 0.459 104 Q N 0.024 119.768 119.800 -0.094 0.000 2.123 104 Q HA 0.008 4.348 4.340 -0.001 0.000 0.196 104 Q C 2.188 178.152 176.000 -0.060 0.000 0.958 104 Q CA 0.709 56.471 55.803 -0.068 0.000 0.841 104 Q CB 0.113 28.816 28.738 -0.057 0.000 0.915 104 Q HN 0.294 nan 8.270 nan 0.000 0.455 105 L N 0.645 121.813 121.223 -0.091 0.000 2.083 105 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 105 L C 2.129 179.008 176.870 0.015 0.000 1.083 105 L CA 0.560 55.402 54.840 0.002 0.000 0.752 105 L CB -0.514 41.507 42.059 -0.063 0.000 0.899 105 L HN 0.286 nan 8.230 nan 0.000 0.433 106 I N -0.115 120.317 120.570 -0.230 0.000 2.185 106 I HA -0.322 3.848 4.170 -0.001 0.000 0.246 106 I C 2.671 178.753 176.117 -0.058 0.000 1.088 106 I CA 1.600 62.774 61.300 -0.209 0.000 1.347 106 I CB -1.296 36.525 38.000 -0.298 0.000 1.041 106 I HN 0.434 nan 8.210 nan 0.000 0.415 107 Q N 0.213 119.992 119.800 -0.037 0.000 2.083 107 Q HA -0.050 4.290 4.340 -0.001 0.000 0.198 107 Q C 2.601 178.620 176.000 0.032 0.000 0.969 107 Q CA 1.037 56.836 55.803 -0.006 0.000 0.838 107 Q CB -0.761 27.971 28.738 -0.010 0.000 0.900 107 Q HN 0.407 nan 8.270 nan 0.000 0.436 108 V N 1.758 121.730 119.914 0.096 0.000 2.233 108 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 108 V C 1.055 177.179 176.094 0.050 0.000 1.050 108 V CA 1.691 64.081 62.300 0.150 0.000 1.010 108 V CB -0.372 31.687 31.823 0.393 0.000 0.637 108 V HN 0.360 nan 8.190 nan 0.000 0.444 109 N N -0.317 118.434 118.700 0.084 0.000 2.664 109 N HA 0.210 4.950 4.740 -0.001 0.000 0.268 109 N C -2.296 173.234 175.510 0.033 0.000 1.222 109 N CA -1.621 51.372 53.050 -0.095 0.000 0.805 109 N CB 1.779 39.942 38.487 -0.541 0.000 1.399 109 N HN -0.001 nan 8.380 nan 0.000 0.547 110 P HA -0.056 nan 4.420 nan 0.000 0.234 110 P C 0.782 178.100 177.300 0.030 0.000 1.167 110 P CA 0.465 63.570 63.100 0.009 0.000 0.763 110 P CB 0.529 32.226 31.700 -0.006 0.000 0.835 111 D N 0.474 120.892 120.400 0.030 0.000 2.133 111 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 111 D C 1.574 177.920 176.300 0.077 0.000 0.997 111 D CA 1.172 55.196 54.000 0.041 0.000 0.840 111 D CB -0.047 40.763 40.800 0.017 0.000 0.947 111 D HN 0.059 nan 8.370 nan 0.000 0.452 112 I N 0.827 121.471 120.570 0.123 0.000 2.493 112 I HA -0.180 3.990 4.170 -0.001 0.000 0.254 112 I C 2.196 178.384 176.117 0.119 0.000 1.160 112 I CA 0.355 61.711 61.300 0.093 0.000 1.445 112 I CB -0.562 37.534 38.000 0.160 0.000 1.086 112 I HN 0.104 nan 8.210 nan 0.000 0.433 113 L N -0.362 120.915 121.223 0.090 0.000 2.201 113 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 113 L C 2.245 179.186 176.870 0.118 0.000 1.105 113 L CA 1.648 56.552 54.840 0.105 0.000 0.775 113 L CB -0.473 41.599 42.059 0.023 0.000 0.913 113 L HN 0.120 nan 8.230 nan 0.000 0.440 114 M N -0.498 119.159 119.600 0.096 0.000 2.066 114 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 114 M C 2.337 178.720 176.300 0.137 0.000 1.074 114 M CA 1.755 57.112 55.300 0.095 0.000 1.114 114 M CB -1.048 31.594 32.600 0.071 0.000 1.306 114 M HN 0.250 nan 8.290 nan 0.000 0.411 115 R N 0.083 120.685 120.500 0.170 0.000 2.200 115 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 115 R C 2.214 178.799 176.300 0.475 0.000 1.127 115 R CA 0.908 57.170 56.100 0.270 0.000 0.989 115 R CB -0.480 29.981 30.300 0.269 0.000 0.869 115 R HN 0.367 nan 8.270 nan 0.000 0.459 116 L N 0.209 121.620 121.223 0.313 0.000 2.131 116 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 116 L C 1.911 178.906 176.870 0.207 0.000 1.087 116 L CA 1.172 56.102 54.840 0.149 0.000 0.767 116 L CB 0.017 41.966 42.059 -0.184 0.000 0.917 116 L HN 0.067 nan 8.230 nan 0.000 0.441 117 S N 0.087 115.889 115.700 0.169 0.000 2.371 117 S HA -0.077 4.393 4.470 -0.001 0.000 0.224 117 S C 2.106 176.773 174.600 0.113 0.000 1.029 117 S CA 0.904 59.176 58.200 0.121 0.000 0.978 117 S CB -0.376 62.879 63.200 0.093 0.000 0.833 117 S HN 0.597 nan 8.310 nan 0.000 0.466 118 A N 1.943 124.842 122.820 0.131 0.000 1.873 118 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 118 A C 2.170 179.825 177.584 0.118 0.000 1.193 118 A CA 2.109 54.213 52.037 0.112 0.000 0.629 118 A CB -1.012 18.058 19.000 0.116 0.000 0.826 118 A HN 0.585 nan 8.150 nan 0.000 0.447 119 Q N -1.019 118.885 119.800 0.174 0.000 2.096 119 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 119 Q C 2.113 178.190 176.000 0.128 0.000 0.982 119 Q CA 1.996 57.897 55.803 0.163 0.000 0.850 119 Q CB -0.221 28.673 28.738 0.259 0.000 0.901 119 Q HN 0.714 nan 8.270 nan 0.000 0.422 120 M N -0.236 119.440 119.600 0.127 0.000 2.159 120 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 120 M C 2.325 178.653 176.300 0.048 0.000 1.063 120 M CA 1.333 56.679 55.300 0.077 0.000 1.110 120 M CB -0.282 32.345 32.600 0.044 0.000 1.374 120 M HN 0.393 nan 8.290 nan 0.000 0.411 121 A N 0.754 123.603 122.820 0.049 0.000 1.877 121 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 121 A C 2.130 179.735 177.584 0.036 0.000 1.186 121 A CA 1.560 53.617 52.037 0.034 0.000 0.620 121 A CB -0.672 18.349 19.000 0.035 0.000 0.822 121 A HN 0.438 nan 8.150 nan 0.000 0.443 122 R N -1.039 119.489 120.500 0.047 0.000 2.127 122 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 122 R C 2.383 178.708 176.300 0.041 0.000 1.134 122 R CA 1.455 57.581 56.100 0.043 0.000 0.975 122 R CB -0.307 30.022 30.300 0.048 0.000 0.865 122 R HN 0.497 nan 8.270 nan 0.000 0.447 123 R N 0.806 121.334 120.500 0.046 0.000 2.189 123 R HA 0.009 4.349 4.340 -0.001 0.000 0.218 123 R C 2.110 178.430 176.300 0.033 0.000 1.074 123 R CA 0.569 56.695 56.100 0.044 0.000 0.991 123 R CB 0.040 30.371 30.300 0.051 0.000 0.883 123 R HN 0.206 nan 8.270 nan 0.000 0.457 124 L N -0.024 121.215 121.223 0.026 0.000 2.072 124 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 124 L C 2.503 179.384 176.870 0.017 0.000 1.079 124 L CA 1.003 55.852 54.840 0.016 0.000 0.752 124 L CB -0.391 41.672 42.059 0.008 0.000 0.906 124 L HN 0.171 nan 8.230 nan 0.000 0.436 125 Q N 0.268 120.080 119.800 0.020 0.000 2.096 125 Q HA -0.216 4.124 4.340 -0.001 0.000 0.208 125 Q C 2.040 178.053 176.000 0.021 0.000 0.993 125 Q CA 2.366 58.181 55.803 0.019 0.000 0.862 125 Q CB -0.473 28.279 28.738 0.022 0.000 0.915 125 Q HN 0.309 nan 8.270 nan 0.000 0.416 126 V N -0.211 119.720 119.914 0.029 0.000 2.407 126 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 126 V C 2.208 178.322 176.094 0.034 0.000 1.055 126 V CA 2.120 64.441 62.300 0.035 0.000 1.049 126 V CB -0.955 30.893 31.823 0.043 0.000 0.662 126 V HN 0.453 nan 8.190 nan 0.000 0.455 127 T N -0.314 114.257 114.554 0.028 0.000 2.737 127 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 127 T C 2.148 176.858 174.700 0.017 0.000 1.038 127 T CA 1.816 63.931 62.100 0.025 0.000 1.144 127 T CB -0.224 68.656 68.868 0.021 0.000 0.866 127 T HN 0.500 nan 8.240 nan 0.000 0.434 128 S N 1.401 117.107 115.700 0.009 0.000 2.399 128 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 128 S C 1.537 176.131 174.600 -0.010 0.000 1.022 128 S CA 0.822 59.021 58.200 -0.002 0.000 0.983 128 S CB -0.292 62.905 63.200 -0.004 0.000 0.803 128 S HN 0.595 nan 8.310 nan 0.000 0.480 129 E N 0.836 121.034 120.200 -0.003 0.000 2.405 129 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 129 E C 0.228 176.817 176.600 -0.018 0.000 1.149 129 E CA 0.384 56.775 56.400 -0.015 0.000 0.933 129 E CB 0.101 29.804 29.700 0.005 0.000 1.028 129 E HN 0.429 nan 8.360 nan 0.000 0.487 134 L N -0.031 121.241 121.223 0.080 0.000 2.012 134 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 134 L C 2.568 179.480 176.870 0.071 0.000 1.073 134 L CA 2.497 57.376 54.840 0.065 0.000 0.748 134 L CB -0.808 41.275 42.059 0.041 0.000 0.891 134 L HN 0.812 nan 8.230 nan 0.000 0.431 135 A N -0.458 122.410 122.820 0.080 0.000 1.940 135 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 135 A C 2.165 179.811 177.584 0.103 0.000 1.176 135 A CA 1.753 53.835 52.037 0.075 0.000 0.631 135 A CB -0.821 18.224 19.000 0.074 0.000 0.814 135 A HN 0.423 nan 8.150 nan 0.000 0.446 136 F N 0.367 120.316 119.950 -0.000 0.000 2.163 136 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 136 F C 1.834 177.634 175.800 -0.000 0.000 1.094 136 F CA 1.361 59.361 58.000 -0.001 0.000 1.290 136 F CB -0.169 38.831 39.000 -0.000 0.000 1.017 136 F HN 0.119 nan 8.300 nan 0.000 0.483 137 L N -0.333 120.911 121.223 0.034 0.000 2.275 137 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 137 L C 1.982 178.795 176.870 -0.096 0.000 1.119 137 L CA 1.133 55.941 54.840 -0.053 0.000 0.790 137 L CB -0.726 41.356 42.059 0.039 0.000 0.919 137 L HN 0.109 nan 8.230 nan 0.000 0.443 138 D N 0.092 120.453 120.400 -0.066 0.000 2.097 138 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 138 D C 2.216 178.455 176.300 -0.101 0.000 0.984 138 D CA 1.038 55.002 54.000 -0.060 0.000 0.826 138 D CB 0.157 40.941 40.800 -0.027 0.000 0.973 138 D HN -0.005 nan 8.370 nan 0.000 0.460 139 V N 0.351 120.180 119.914 -0.142 0.000 2.407 139 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 139 V C 2.443 178.404 176.094 -0.223 0.000 1.055 139 V CA 1.994 64.194 62.300 -0.167 0.000 1.049 139 V CB -0.841 30.876 31.823 -0.177 0.000 0.662 139 V HN 0.246 nan 8.190 nan 0.000 0.455 140 T N 0.423 114.776 114.554 -0.335 0.000 2.833 140 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 140 T C 1.901 176.504 174.700 -0.161 0.000 1.054 140 T CA 1.469 63.388 62.100 -0.302 0.000 1.135 140 T CB -0.511 68.136 68.868 -0.367 0.000 0.869 140 T HN 0.625 nan 8.240 nan 0.000 0.466 141 G N 1.203 109.928 108.800 -0.126 0.000 2.403 141 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.216 141 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.216 141 G C 1.747 176.606 174.900 -0.067 0.000 1.154 141 G CA 0.050 45.104 45.100 -0.077 0.000 0.784 141 G HN 0.391 nan 8.290 nan 0.000 0.538 142 R N -0.217 120.238 120.500 -0.074 0.000 2.073 142 R HA 0.138 4.478 4.340 -0.001 0.000 0.229 142 R C 2.539 178.802 176.300 -0.061 0.000 1.120 142 R CA 0.793 56.858 56.100 -0.059 0.000 0.967 142 R CB -0.335 29.931 30.300 -0.056 0.000 0.862 142 R HN 0.355 nan 8.270 nan 0.000 0.436 143 I N 0.669 121.192 120.570 -0.079 0.000 2.226 143 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 143 I C 2.574 178.652 176.117 -0.066 0.000 1.100 143 I CA 1.201 62.457 61.300 -0.074 0.000 1.374 143 I CB -0.399 37.546 38.000 -0.091 0.000 1.057 143 I HN 0.179 nan 8.210 nan 0.000 0.413 144 A N -0.008 122.771 122.820 -0.068 0.000 1.933 144 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 144 A C 2.308 179.865 177.584 -0.045 0.000 1.175 144 A CA 1.725 53.728 52.037 -0.056 0.000 0.628 144 A CB -0.645 18.325 19.000 -0.050 0.000 0.814 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 Q N -0.768 119.007 119.800 -0.042 0.000 2.079 145 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 145 Q C 1.977 177.958 176.000 -0.033 0.000 0.974 145 Q CA 1.986 57.770 55.803 -0.033 0.000 0.840 145 Q CB -0.240 28.479 28.738 -0.031 0.000 0.898 145 Q HN 0.600 nan 8.270 nan 0.000 0.430 146 T N 1.389 115.921 114.554 -0.037 0.000 2.746 146 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 146 T C 1.772 176.450 174.700 -0.037 0.000 1.039 146 T CA 1.187 63.266 62.100 -0.035 0.000 1.142 146 T CB -0.156 68.690 68.868 -0.037 0.000 0.866 146 T HN 0.251 nan 8.240 nan 0.000 0.444 147 L N 0.354 121.549 121.223 -0.046 0.000 2.141 147 L HA 0.034 4.373 4.340 -0.001 0.000 0.209 147 L C 2.431 179.274 176.870 -0.045 0.000 1.094 147 L CA 0.778 55.586 54.840 -0.053 0.000 0.763 147 L CB -0.521 41.497 42.059 -0.069 0.000 0.908 147 L HN 0.229 nan 8.230 nan 0.000 0.437 148 L N -0.064 121.138 121.223 -0.036 0.000 2.027 148 L HA -0.225 4.114 4.340 -0.001 0.000 0.206 148 L C 2.129 178.987 176.870 -0.020 0.000 1.074 148 L CA 1.777 56.602 54.840 -0.026 0.000 0.745 148 L CB -0.234 41.812 42.059 -0.020 0.000 0.898 148 L HN 0.326 nan 8.230 nan 0.000 0.433 149 N N -0.672 118.015 118.700 -0.021 0.000 2.244 149 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 149 N C 1.899 177.399 175.510 -0.017 0.000 1.016 149 N CA 0.937 53.977 53.050 -0.017 0.000 0.866 149 N CB -0.038 38.439 38.487 -0.016 0.000 0.980 149 N HN 0.310 nan 8.380 nan 0.000 0.430 150 L N 0.705 121.915 121.223 -0.022 0.000 2.093 150 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 150 L C 2.442 179.300 176.870 -0.019 0.000 1.085 150 L CA 0.585 55.412 54.840 -0.021 0.000 0.755 150 L CB -0.410 41.633 42.059 -0.027 0.000 0.904 150 L HN 0.208 nan 8.230 nan 0.000 0.435 151 A N -0.205 122.602 122.820 -0.022 0.000 2.125 151 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 151 A C 2.094 179.674 177.584 -0.006 0.000 1.156 151 A CA 1.326 53.353 52.037 -0.016 0.000 0.671 151 A CB -0.271 18.717 19.000 -0.019 0.000 0.794 151 A HN 0.349 nan 8.150 nan 0.000 0.459 152 K N -0.172 120.224 120.400 -0.007 0.000 2.404 152 K HA 0.085 4.405 4.320 -0.001 0.000 0.194 152 K C -0.027 176.571 176.600 -0.003 0.000 1.023 152 K CA -0.096 56.189 56.287 -0.003 0.000 1.094 152 K CB 0.222 32.720 32.500 -0.004 0.000 0.841 152 K HN 0.440 nan 8.250 nan 0.000 0.523 153 Q N 0.494 120.291 119.800 -0.005 0.000 2.340 153 Q HA 0.070 4.409 4.340 -0.001 0.000 0.249 153 Q C -1.864 174.135 176.000 -0.002 0.000 0.957 153 Q CA -1.592 54.208 55.803 -0.005 0.000 0.882 153 Q CB 0.501 29.234 28.738 -0.007 0.000 1.235 153 Q HN -0.075 nan 8.270 nan 0.000 0.439 154 P HA -0.125 nan 4.420 nan 0.000 0.222 154 P C -0.142 177.159 177.300 0.001 0.000 1.147 154 P CA 1.107 64.207 63.100 0.000 0.000 0.790 154 P CB 0.211 31.911 31.700 -0.000 0.000 0.780 155 D N -1.481 118.919 120.400 -0.000 0.000 2.460 155 D HA 0.299 4.938 4.640 -0.001 0.000 0.229 155 D C 0.239 176.539 176.300 0.001 0.000 1.170 155 D CA -0.573 53.427 54.000 0.000 0.000 0.827 155 D CB -0.586 40.213 40.800 -0.001 0.000 0.973 155 D HN 0.025 nan 8.370 nan 0.000 0.496 156 A N 0.443 123.265 122.820 0.002 0.000 2.293 156 A HA 0.624 4.943 4.320 -0.001 0.000 0.302 156 A C 0.173 177.764 177.584 0.012 0.000 1.119 156 A CA -0.683 51.356 52.037 0.004 0.000 0.823 156 A CB 0.676 19.677 19.000 0.002 0.000 1.097 156 A HN 0.158 nan 8.150 nan 0.000 0.491 157 M N 1.223 120.835 119.600 0.019 0.000 2.314 157 M HA 0.287 4.767 4.480 -0.001 0.000 0.342 157 M C 0.004 176.337 176.300 0.054 0.000 1.171 157 M CA 0.022 55.343 55.300 0.035 0.000 1.098 157 M CB 1.029 33.654 32.600 0.043 0.000 1.559 157 M HN 0.670 nan 8.290 nan 0.000 0.459 158 T N 2.972 117.557 114.554 0.052 0.000 2.737 158 T HA 0.186 4.535 4.350 -0.001 0.000 0.296 158 T C -0.153 174.603 174.700 0.093 0.000 0.922 158 T CA -0.018 62.117 62.100 0.058 0.000 1.079 158 T CB -0.149 68.734 68.868 0.026 0.000 0.892 158 T HN 0.365 nan 8.240 nan 0.000 0.514 159 H N 4.076 123.152 119.070 0.010 0.000 2.538 159 H HA 0.261 4.816 4.556 -0.001 0.000 0.353 159 H C -2.079 173.256 175.328 0.011 0.000 1.109 159 H CA -2.417 53.639 56.048 0.014 0.000 1.192 159 H CB 2.453 32.233 29.762 0.030 0.000 1.555 159 H HN 0.253 nan 8.280 nan 0.000 0.518 160 P HA -0.163 nan 4.420 nan 0.000 0.217 160 P C 0.453 177.712 177.300 -0.069 0.000 1.148 160 P CA 1.374 64.325 63.100 -0.249 0.000 0.834 160 P CB 0.457 31.939 31.700 -0.363 0.000 0.783 161 D N -2.401 118.085 120.400 0.143 0.000 2.327 161 D HA 0.180 4.820 4.640 -0.001 0.000 0.205 161 D C 1.485 177.889 176.300 0.174 0.000 0.989 161 D CA 1.187 55.265 54.000 0.130 0.000 0.873 161 D CB 0.445 41.300 40.800 0.091 0.000 0.955 161 D HN 0.216 nan 8.370 nan 0.000 0.515 162 G N -0.652 108.306 108.800 0.264 0.000 2.623 162 G HA2 0.254 4.213 3.960 -0.001 0.000 0.085 162 G HA3 0.254 4.213 3.960 -0.001 0.000 0.085 162 G C -1.323 173.661 174.900 0.141 0.000 1.116 162 G CA -0.538 44.660 45.100 0.163 0.000 1.200 162 G HN -0.113 nan 8.290 nan 0.000 0.556 163 M N 1.152 120.799 119.600 0.079 0.000 2.456 163 M HA 0.578 5.057 4.480 -0.001 0.000 0.324 163 M C -0.575 175.719 176.300 -0.010 0.000 1.124 163 M CA -0.681 54.646 55.300 0.044 0.000 0.959 163 M CB 1.313 33.924 32.600 0.020 0.000 1.692 163 M HN 0.640 nan 8.290 nan 0.000 0.444 164 Q N 4.057 123.857 119.800 -0.001 0.000 2.333 164 Q HA 0.660 5.000 4.340 -0.001 0.000 0.268 164 Q C -1.168 174.814 176.000 -0.030 0.000 1.007 164 Q CA -0.614 55.160 55.803 -0.047 0.000 0.810 164 Q CB 1.721 30.443 28.738 -0.025 0.000 1.264 164 Q HN 0.775 nan 8.270 nan 0.000 0.452 165 I N 0.145 120.686 120.570 -0.048 0.000 3.100 165 I HA 0.683 4.852 4.170 -0.001 0.000 0.312 165 I C -1.248 174.852 176.117 -0.029 0.000 1.063 165 I CA -1.188 60.092 61.300 -0.033 0.000 1.031 165 I CB 1.629 39.606 38.000 -0.038 0.000 1.243 165 I HN 0.525 nan 8.210 nan 0.000 0.483 166 K N 2.665 123.053 120.400 -0.021 0.000 2.483 166 K HA 0.776 5.095 4.320 -0.001 0.000 0.256 166 K C -1.508 175.081 176.600 -0.019 0.000 0.961 166 K CA -0.416 55.861 56.287 -0.015 0.000 0.873 166 K CB 0.823 33.318 32.500 -0.008 0.000 1.107 166 K HN 0.797 nan 8.250 nan 0.000 0.432 167 I N 2.411 122.968 120.570 -0.021 0.000 2.771 167 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 167 I C -0.748 175.355 176.117 -0.024 0.000 1.527 167 I CA -0.334 60.952 61.300 -0.023 0.000 1.024 167 I CB 2.041 40.025 38.000 -0.028 0.000 1.388 167 I HN 0.807 nan 8.210 nan 0.000 0.447 168 T N 2.466 117.007 114.554 -0.022 0.000 2.824 168 T HA 0.460 4.810 4.350 -0.001 0.000 0.277 168 T C 1.002 175.687 174.700 -0.024 0.000 0.975 168 T CA -0.360 61.727 62.100 -0.022 0.000 0.966 168 T CB 1.394 70.251 68.868 -0.019 0.000 1.054 168 T HN 0.728 nan 8.240 nan 0.000 0.533 169 R N 0.235 120.720 120.500 -0.024 0.000 2.090 169 R HA -0.068 4.272 4.340 -0.001 0.000 0.228 169 R C 2.699 178.988 176.300 -0.018 0.000 1.110 169 R CA 1.651 57.738 56.100 -0.022 0.000 0.973 169 R CB -0.315 29.972 30.300 -0.021 0.000 0.869 169 R HN 0.849 nan 8.270 nan 0.000 0.440 170 Q N 0.814 120.605 119.800 -0.016 0.000 2.245 170 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 170 Q C 1.364 177.356 176.000 -0.014 0.000 0.955 170 Q CA 1.360 57.155 55.803 -0.013 0.000 0.870 170 Q CB -0.088 28.643 28.738 -0.011 0.000 0.945 170 Q HN 0.312 nan 8.270 nan 0.000 0.461 171 E N 0.767 120.957 120.200 -0.016 0.000 2.077 171 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 171 E C 1.937 178.526 176.600 -0.019 0.000 0.989 171 E CA 1.387 57.777 56.400 -0.016 0.000 0.800 171 E CB -0.153 29.537 29.700 -0.017 0.000 0.746 171 E HN 0.470 nan 8.360 nan 0.000 0.452 172 I N 0.623 121.179 120.570 -0.023 0.000 2.226 172 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 172 I C 2.550 178.652 176.117 -0.025 0.000 1.100 172 I CA 1.095 62.379 61.300 -0.027 0.000 1.374 172 I CB -0.585 37.395 38.000 -0.032 0.000 1.057 172 I HN 0.166 nan 8.210 nan 0.000 0.413 173 G N 0.010 108.798 108.800 -0.020 0.000 2.418 173 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 173 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 173 G C 1.586 176.477 174.900 -0.015 0.000 1.158 173 G CA 0.598 45.688 45.100 -0.016 0.000 0.771 173 G HN 0.406 nan 8.290 nan 0.000 0.545 174 Q N -0.497 119.295 119.800 -0.014 0.000 2.079 174 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 174 Q C 2.506 178.498 176.000 -0.014 0.000 0.974 174 Q CA 1.027 56.823 55.803 -0.012 0.000 0.840 174 Q CB -0.135 28.597 28.738 -0.011 0.000 0.898 174 Q HN 0.421 nan 8.270 nan 0.000 0.430 175 I N -0.263 120.298 120.570 -0.017 0.000 2.179 175 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 175 I C 2.193 178.298 176.117 -0.020 0.000 1.088 175 I CA 0.898 62.187 61.300 -0.018 0.000 1.357 175 I CB -0.560 37.428 38.000 -0.021 0.000 1.051 175 I HN 0.055 nan 8.210 nan 0.000 0.409 176 V N 0.026 119.926 119.914 -0.024 0.000 2.407 176 V HA 0.149 4.268 4.120 -0.001 0.000 0.245 176 V C 1.490 177.571 176.094 -0.022 0.000 1.041 176 V CA 1.313 63.597 62.300 -0.028 0.000 1.040 176 V CB -0.917 30.883 31.823 -0.038 0.000 0.671 176 V HN 0.670 nan 8.190 nan 0.000 0.455 177 G N 0.335 109.125 108.800 -0.017 0.000 2.309 177 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.183 177 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.183 177 G C -0.147 174.748 174.900 -0.008 0.000 1.063 177 G CA -0.177 44.917 45.100 -0.011 0.000 0.768 177 G HN 0.984 nan 8.290 nan 0.000 0.490 178 C N -0.916 118.379 119.300 -0.008 0.000 3.154 178 C HA 0.974 5.434 4.460 -0.001 0.000 0.312 178 C C 1.073 176.065 174.990 0.003 0.000 1.349 178 C CA -0.119 58.899 59.018 -0.000 0.000 1.518 178 C CB 1.347 29.085 27.740 -0.004 0.000 1.934 178 C HN 1.726 nan 8.230 nan 0.000 0.462 179 S N 0.596 116.304 115.700 0.012 0.000 2.596 179 S HA 0.230 4.699 4.470 -0.001 0.000 0.260 179 S C 1.004 175.609 174.600 0.009 0.000 1.336 179 S CA -0.025 58.181 58.200 0.011 0.000 0.993 179 S CB 0.411 63.621 63.200 0.017 0.000 0.923 179 S HN 1.058 nan 8.310 nan 0.000 0.567 180 R N 0.198 120.701 120.500 0.005 0.000 2.148 180 R HA -0.076 4.263 4.340 -0.001 0.000 0.227 180 R C 1.445 177.750 176.300 0.007 0.000 1.103 180 R CA 1.471 57.572 56.100 0.002 0.000 0.983 180 R CB -0.281 30.018 30.300 -0.002 0.000 0.874 180 R HN 0.784 nan 8.270 nan 0.000 0.451 181 E N -0.713 119.496 120.200 0.014 0.000 2.112 181 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 181 E C 1.814 178.438 176.600 0.040 0.000 0.979 181 E CA 1.610 58.023 56.400 0.021 0.000 0.814 181 E CB -0.180 29.532 29.700 0.020 0.000 0.762 181 E HN 0.211 nan 8.360 nan 0.000 0.460 182 T N 0.391 114.974 114.554 0.049 0.000 2.788 182 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 182 T C 1.962 176.697 174.700 0.058 0.000 1.044 182 T CA 1.206 63.355 62.100 0.082 0.000 1.139 182 T CB -0.255 68.657 68.868 0.073 0.000 0.867 182 T HN -0.022 nan 8.240 nan 0.000 0.454 183 V N 1.429 121.356 119.914 0.022 0.000 2.343 183 V HA -0.103 4.017 4.120 -0.001 0.000 0.247 183 V C 2.871 178.971 176.094 0.010 0.000 1.051 183 V CA 1.927 64.228 62.300 0.001 0.000 1.036 183 V CB -1.433 30.384 31.823 -0.010 0.000 0.654 183 V HN 0.577 nan 8.190 nan 0.000 0.451 184 G N -0.248 108.562 108.800 0.017 0.000 2.446 184 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.217 184 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.217 184 G C 1.733 176.654 174.900 0.035 0.000 1.168 184 G CA 1.030 46.140 45.100 0.017 0.000 0.771 184 G HN 0.429 nan 8.290 nan 0.000 0.551 185 R N 0.084 120.622 120.500 0.064 0.000 2.096 185 R HA 0.054 4.394 4.340 -0.001 0.000 0.235 185 R C 2.535 178.910 176.300 0.126 0.000 1.127 185 R CA 1.131 57.289 56.100 0.096 0.000 0.968 185 R CB -0.295 30.085 30.300 0.132 0.000 0.861 185 R HN 0.442 nan 8.270 nan 0.000 0.440 186 I N 0.661 121.298 120.570 0.113 0.000 2.439 186 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 186 I C 1.797 177.925 176.117 0.019 0.000 1.139 186 I CA 0.433 61.770 61.300 0.062 0.000 1.438 186 I CB -0.061 37.907 38.000 -0.053 0.000 1.085 186 I HN 0.165 nan 8.210 nan 0.000 0.427 187 L N 0.945 122.172 121.223 0.007 0.000 2.093 187 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 187 L C 2.464 179.334 176.870 0.001 0.000 1.085 187 L CA 1.674 56.507 54.840 -0.012 0.000 0.755 187 L CB -0.840 41.207 42.059 -0.020 0.000 0.904 187 L HN 0.169 nan 8.230 nan 0.000 0.435 188 K N -0.406 120.006 120.400 0.021 0.000 2.002 188 K HA -0.243 4.077 4.320 -0.001 0.000 0.209 188 K C 2.224 178.845 176.600 0.035 0.000 1.048 188 K CA 1.902 58.205 56.287 0.027 0.000 0.930 188 K CB -0.216 32.304 32.500 0.034 0.000 0.714 188 K HN 0.243 nan 8.250 nan 0.000 0.438 189 M N 1.011 120.643 119.600 0.054 0.000 2.065 189 M HA -0.191 4.289 4.480 -0.001 0.000 0.259 189 M C 1.994 178.321 176.300 0.044 0.000 1.069 189 M CA 1.623 56.961 55.300 0.064 0.000 1.110 189 M CB -0.116 32.548 32.600 0.107 0.000 1.328 189 M HN 0.209 nan 8.290 nan 0.000 0.405 190 L N -0.321 120.915 121.223 0.022 0.000 2.191 190 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 190 L C 2.393 179.261 176.870 -0.002 0.000 1.103 190 L CA 1.420 56.261 54.840 0.002 0.000 0.769 190 L CB -0.764 41.276 42.059 -0.032 0.000 0.908 190 L HN 0.500 nan 8.230 nan 0.000 0.438 191 E N 0.103 120.301 120.200 -0.003 0.000 2.158 191 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 191 E C 1.411 178.040 176.600 0.048 0.000 0.982 191 E CA 0.826 57.229 56.400 0.005 0.000 0.823 191 E CB 0.252 29.951 29.700 -0.002 0.000 0.766 191 E HN 0.399 nan 8.360 nan 0.000 0.468 192 D N 0.506 120.934 120.400 0.047 0.000 2.224 192 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 192 D C 1.489 177.831 176.300 0.069 0.000 0.965 192 D CA 0.654 54.687 54.000 0.056 0.000 0.852 192 D CB 0.024 40.853 40.800 0.049 0.000 0.947 192 D HN 0.219 nan 8.370 nan 0.000 0.494 193 Q N 0.385 120.228 119.800 0.072 0.000 2.444 193 Q HA 0.022 4.362 4.340 -0.001 0.000 0.206 193 Q C -0.028 176.050 176.000 0.129 0.000 0.948 193 Q CA 0.064 55.920 55.803 0.089 0.000 0.946 193 Q CB -0.097 28.687 28.738 0.076 0.000 1.027 193 Q HN 0.147 nan 8.270 nan 0.000 0.513 194 N N -0.160 118.625 118.700 0.143 0.000 2.754 194 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 194 N C 0.198 175.905 175.510 0.329 0.000 1.093 194 N CA 0.497 53.685 53.050 0.230 0.000 0.699 194 N CB -1.567 37.025 38.487 0.174 0.000 1.016 194 N HN 0.306 nan 8.380 nan 0.000 0.552 195 L N -1.013 120.316 121.223 0.176 0.000 2.500 195 L HA 0.373 4.713 4.340 -0.001 0.000 0.219 195 L C 1.253 177.924 176.870 -0.331 0.000 1.057 195 L CA 0.502 55.393 54.840 0.085 0.000 0.854 195 L CB 0.151 42.231 42.059 0.036 0.000 1.078 195 L HN 0.350 nan 8.230 nan 0.000 0.480 196 I N -4.108 116.180 120.570 -0.469 0.000 3.279 196 I HA 0.634 4.804 4.170 -0.001 0.000 0.315 196 I C -0.975 174.810 176.117 -0.554 0.000 1.187 196 I CA -0.666 60.199 61.300 -0.725 0.000 0.953 196 I CB 2.414 40.199 38.000 -0.358 0.000 1.279 196 I HN -0.150 nan 8.210 nan 0.000 0.465 197 S N 1.516 116.942 115.700 -0.457 0.000 2.575 197 S HA 0.895 5.364 4.470 -0.001 0.000 0.278 197 S C -0.778 173.747 174.600 -0.125 0.000 1.139 197 S CA -0.520 57.565 58.200 -0.192 0.000 0.954 197 S CB 1.585 64.727 63.200 -0.097 0.000 1.054 197 S HN 1.216 nan 8.310 nan 0.000 0.483 198 A N 2.546 125.339 122.820 -0.046 0.000 2.331 198 A HA 0.769 5.089 4.320 -0.001 0.000 0.320 198 A C -0.640 176.986 177.584 0.069 0.000 1.138 198 A CA -0.531 51.497 52.037 -0.015 0.000 0.790 198 A CB 0.847 19.828 19.000 -0.032 0.000 1.206 198 A HN 1.012 nan 8.150 nan 0.000 0.470 199 H N 1.959 121.003 119.070 -0.043 0.000 3.059 199 H HA 0.427 4.983 4.556 -0.001 0.000 0.302 199 H C 0.738 176.053 175.328 -0.021 0.000 1.264 199 H CA 0.708 56.741 56.048 -0.024 0.000 1.615 199 H CB 0.611 30.363 29.762 -0.016 0.000 1.795 199 H HN 1.651 nan 8.280 nan 0.000 0.556 200 G N 4.276 112.959 108.800 -0.194 0.000 2.543 200 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.286 200 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.286 200 G C 0.673 175.544 174.900 -0.047 0.000 1.153 200 G CA 0.528 45.552 45.100 -0.127 0.000 0.968 200 G HN 0.459 nan 8.290 nan 0.000 0.544 201 K N 1.316 121.705 120.400 -0.017 0.000 2.426 201 K HA 0.343 4.663 4.320 -0.001 0.000 0.193 201 K C 0.972 177.570 176.600 -0.003 0.000 1.028 201 K CA 0.876 57.156 56.287 -0.011 0.000 1.047 201 K CB 0.203 32.699 32.500 -0.007 0.000 0.821 201 K HN 0.429 nan 8.250 nan 0.000 0.513 202 T N 1.740 116.305 114.554 0.018 0.000 2.743 202 T HA 0.361 4.711 4.350 -0.001 0.000 0.293 202 T C -0.328 174.363 174.700 -0.015 0.000 0.945 202 T CA -0.256 61.852 62.100 0.013 0.000 1.030 202 T CB 0.815 69.711 68.868 0.047 0.000 0.912 202 T HN -0.107 nan 8.240 nan 0.000 0.483 203 I N 4.019 124.557 120.570 -0.053 0.000 2.499 203 I HA 0.369 4.539 4.170 -0.001 0.000 0.288 203 I C -0.392 175.636 176.117 -0.148 0.000 1.048 203 I CA -0.871 60.369 61.300 -0.099 0.000 1.062 203 I CB 1.915 39.860 38.000 -0.092 0.000 1.238 203 I HN 0.307 nan 8.210 nan 0.000 0.426 204 V N 6.767 126.538 119.914 -0.238 0.000 2.398 204 V HA 0.378 4.498 4.120 -0.001 0.000 0.286 204 V C 0.130 175.990 176.094 -0.391 0.000 1.026 204 V CA -0.760 61.352 62.300 -0.314 0.000 0.868 204 V CB 2.156 33.677 31.823 -0.503 0.000 0.982 204 V HN 0.412 nan 8.190 nan 0.000 0.443 205 V N 6.028 125.793 119.914 -0.248 0.000 2.364 205 V HA 0.329 4.449 4.120 -0.001 0.000 0.272 205 V C -0.163 175.869 176.094 -0.102 0.000 1.036 205 V CA -0.602 61.564 62.300 -0.223 0.000 0.880 205 V CB 0.212 31.969 31.823 -0.110 0.000 0.991 205 V HN 0.685 nan 8.190 nan 0.000 0.460 206 Y N 3.112 123.352 120.300 -0.099 0.000 2.457 206 Y HA 0.462 5.011 4.550 -0.001 0.000 0.341 206 Y C 1.393 177.251 175.900 -0.069 0.000 1.240 206 Y CA 0.637 58.662 58.100 -0.125 0.000 1.437 206 Y CB 0.782 39.095 38.460 -0.245 0.000 1.328 206 Y HN 0.933 nan 8.280 nan 0.000 0.588 207 G N 0.000 108.874 108.800 0.124 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.164 45.100 0.107 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925