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 2ftk_1_A DATA FIRST_RESID 12 DATA SEQUENCE ISDTALTNEL IHLLGHSRHD WMNKLQLIKG NLSLQKYDRV FEMIEEMVID DATA SEQUENCE AKHESKLSNL KTPHLAFDFL TFNWKTHYMT LEYEVLGEIK DLSAYDQKLA DATA SEQUENCE KLMRKLFHLF DQAVSRESEN HLTVSLQTDH PDRQLILYLD FHGAFADPSA DATA SEQUENCE FDDIRQNGYE DVDIMRFEIT SHECLIEIGL D 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.129 176.117 0.020 0.000 1.063 12 I CA 0.000 61.310 61.300 0.017 0.000 1.566 12 I CB 0.000 38.008 38.000 0.014 0.000 1.214 13 S N 0.663 116.373 115.700 0.018 0.000 4.064 13 S HA -0.058 4.412 4.470 -0.001 0.000 0.651 13 S C -0.921 173.689 174.600 0.018 0.000 1.268 13 S CA -0.092 58.119 58.200 0.019 0.000 1.421 13 S CB -0.868 62.346 63.200 0.024 0.000 0.335 13 S HN 0.835 nan 8.310 nan 0.000 1.550 14 D N 1.104 121.514 120.400 0.017 0.000 2.472 14 D HA 0.258 4.897 4.640 -0.001 0.000 0.237 14 D C 1.416 177.726 176.300 0.018 0.000 1.141 14 D CA 1.093 55.102 54.000 0.015 0.000 0.875 14 D CB 0.621 41.429 40.800 0.013 0.000 1.192 14 D HN 0.458 nan 8.370 nan 0.000 0.450 15 T N 2.825 117.388 114.554 0.014 0.000 2.962 15 T HA -0.054 4.296 4.350 -0.001 0.000 0.270 15 T C 1.695 176.405 174.700 0.017 0.000 1.088 15 T CA 1.189 63.298 62.100 0.015 0.000 1.127 15 T CB -0.131 68.743 68.868 0.011 0.000 0.883 15 T HN 0.536 nan 8.240 nan 0.000 0.493 16 A N 1.667 124.497 122.820 0.016 0.000 1.855 16 A HA 0.072 4.391 4.320 -0.001 0.000 0.215 16 A C 2.260 179.860 177.584 0.028 0.000 1.191 16 A CA 1.296 53.343 52.037 0.016 0.000 0.613 16 A CB -0.841 18.166 19.000 0.010 0.000 0.829 16 A HN 0.516 nan 8.150 nan 0.000 0.442 17 L N -0.714 120.527 121.223 0.030 0.000 1.994 17 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 17 L C 2.388 179.292 176.870 0.057 0.000 1.071 17 L CA 2.566 57.433 54.840 0.044 0.000 0.745 17 L CB -0.917 41.164 42.059 0.037 0.000 0.892 17 L HN 0.349 nan 8.230 nan 0.000 0.431 18 T N 0.549 115.131 114.554 0.045 0.000 2.721 18 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 18 T C 1.758 176.491 174.700 0.054 0.000 1.038 18 T CA 1.912 64.039 62.100 0.046 0.000 1.145 18 T CB -0.408 68.479 68.868 0.033 0.000 0.858 18 T HN 0.443 nan 8.240 nan 0.000 0.459 19 N N 0.095 118.825 118.700 0.050 0.000 2.354 19 N HA -0.034 4.705 4.740 -0.001 0.000 0.179 19 N C 1.940 177.503 175.510 0.088 0.000 1.021 19 N CA 0.690 53.772 53.050 0.053 0.000 0.887 19 N CB 0.029 38.534 38.487 0.030 0.000 0.974 19 N HN 0.436 nan 8.380 nan 0.000 0.437 20 E N 1.054 121.316 120.200 0.103 0.000 2.076 20 E HA 0.030 4.379 4.350 -0.001 0.000 0.190 20 E C 2.061 178.788 176.600 0.211 0.000 0.979 20 E CA 0.682 57.182 56.400 0.168 0.000 0.807 20 E CB -0.204 29.590 29.700 0.158 0.000 0.761 20 E HN 0.240 nan 8.360 nan 0.000 0.454 21 L N 0.312 121.630 121.223 0.159 0.000 2.083 21 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 21 L C 2.465 179.402 176.870 0.111 0.000 1.083 21 L CA 0.989 55.918 54.840 0.148 0.000 0.752 21 L CB -0.463 41.666 42.059 0.118 0.000 0.899 21 L HN 0.205 nan 8.230 nan 0.000 0.433 22 I N -0.760 119.868 120.570 0.097 0.000 2.315 22 I HA -0.291 3.878 4.170 -0.001 0.000 0.248 22 I C 2.664 178.817 176.117 0.059 0.000 1.117 22 I CA 1.241 62.578 61.300 0.062 0.000 1.404 22 I CB -0.376 37.655 38.000 0.052 0.000 1.071 22 I HN 0.335 nan 8.210 nan 0.000 0.419 23 H N 1.096 120.171 119.070 0.009 0.000 2.353 23 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 23 H C 2.068 177.394 175.328 -0.004 0.000 1.090 23 H CA 1.663 57.707 56.048 -0.007 0.000 1.327 23 H CB 0.057 29.850 29.762 0.051 0.000 1.383 23 H HN 0.017 nan 8.280 nan 0.000 0.508 24 L N 0.267 121.461 121.223 -0.049 0.000 1.988 24 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 24 L C 2.670 179.353 176.870 -0.312 0.000 1.071 24 L CA 1.392 56.115 54.840 -0.195 0.000 0.744 24 L CB -1.391 40.728 42.059 0.100 0.000 0.893 24 L HN 0.399 nan 8.230 nan 0.000 0.433 25 L N -0.325 120.834 121.223 -0.108 0.000 2.137 25 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 25 L C 2.559 179.336 176.870 -0.154 0.000 1.085 25 L CA 1.331 56.126 54.840 -0.074 0.000 0.760 25 L CB -1.047 41.010 42.059 -0.003 0.000 0.893 25 L HN 0.382 nan 8.230 nan 0.000 0.434 26 G N -1.349 107.318 108.800 -0.221 0.000 2.446 26 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 26 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 26 G C 1.406 176.071 174.900 -0.391 0.000 1.168 26 G CA 0.709 45.645 45.100 -0.275 0.000 0.771 26 G HN 0.394 nan 8.290 nan 0.000 0.551 27 H N 0.167 118.849 119.070 -0.648 0.000 2.293 27 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 27 H C 3.001 177.992 175.328 -0.561 0.000 1.082 27 H CA 1.519 57.039 56.048 -0.880 0.000 1.308 27 H CB -0.578 27.949 29.762 -2.060 0.000 1.375 27 H HN 0.395 nan 8.280 nan 0.000 0.495 28 S N 0.370 115.813 115.700 -0.429 0.000 2.372 28 S HA -0.244 4.225 4.470 -0.001 0.000 0.227 28 S C 2.301 177.035 174.600 0.225 0.000 1.044 28 S CA 1.819 60.090 58.200 0.117 0.000 1.050 28 S CB -0.080 63.273 63.200 0.253 0.000 0.901 28 S HN 0.395 nan 8.310 nan 0.000 0.447 29 R N -0.522 120.050 120.500 0.120 0.000 2.080 29 R HA -0.195 4.145 4.340 -0.001 0.000 0.236 29 R C 2.344 178.728 176.300 0.139 0.000 1.137 29 R CA 2.207 58.399 56.100 0.154 0.000 0.943 29 R CB -0.759 29.572 30.300 0.051 0.000 0.846 29 R HN 0.672 nan 8.270 nan 0.000 0.431 30 H N 0.608 119.662 119.070 -0.027 0.000 2.353 30 H HA -0.136 4.419 4.556 -0.001 0.000 0.298 30 H C 1.436 176.775 175.328 0.018 0.000 1.103 30 H CA 2.323 58.355 56.048 -0.027 0.000 1.293 30 H CB -0.221 29.486 29.762 -0.092 0.000 1.372 30 H HN 0.343 nan 8.280 nan 0.000 0.501 31 D N -0.249 120.150 120.400 -0.001 0.000 2.087 31 D HA -0.189 4.450 4.640 -0.001 0.000 0.192 31 D C 2.096 178.276 176.300 -0.200 0.000 0.993 31 D CA 1.399 55.331 54.000 -0.113 0.000 0.828 31 D CB -0.886 39.885 40.800 -0.049 0.000 0.968 31 D HN 0.510 nan 8.370 nan 0.000 0.448 32 W N 0.606 121.900 121.300 -0.010 0.000 2.331 32 W HA -0.157 4.502 4.660 -0.002 0.000 0.291 32 W C 2.428 178.907 176.519 -0.065 0.000 1.214 32 W CA 0.348 57.679 57.345 -0.024 0.000 1.228 32 W CB -0.244 29.213 29.460 -0.004 0.000 1.135 32 W HN -0.020 nan 8.180 nan 0.000 0.537 33 M N -0.367 119.291 119.600 0.097 0.000 2.213 33 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 33 M C 1.352 177.614 176.300 -0.064 0.000 1.062 33 M CA 1.482 56.786 55.300 0.007 0.000 1.105 33 M CB -1.513 31.056 32.600 -0.050 0.000 1.385 33 M HN 0.053 nan 8.290 nan 0.000 0.417 34 N N 0.451 119.059 118.700 -0.154 0.000 2.207 34 N HA -0.062 4.677 4.740 -0.001 0.000 0.182 34 N C 1.559 177.015 175.510 -0.091 0.000 1.020 34 N CA 0.988 53.947 53.050 -0.152 0.000 0.858 34 N CB -0.058 38.304 38.487 -0.208 0.000 0.991 34 N HN 0.322 nan 8.380 nan 0.000 0.427 35 K N 0.438 120.785 120.400 -0.088 0.000 2.103 35 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 35 K C 1.814 178.430 176.600 0.026 0.000 1.048 35 K CA 0.814 57.069 56.287 -0.053 0.000 0.930 35 K CB -0.251 32.194 32.500 -0.092 0.000 0.716 35 K HN 0.215 nan 8.250 nan 0.000 0.444 36 L N 0.875 122.140 121.223 0.069 0.000 2.093 36 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 36 L C 2.750 179.621 176.870 0.002 0.000 1.085 36 L CA 0.971 55.842 54.840 0.052 0.000 0.755 36 L CB -0.310 41.785 42.059 0.060 0.000 0.904 36 L HN 0.210 nan 8.230 nan 0.000 0.435 37 Q N 0.694 120.484 119.800 -0.017 0.000 2.096 37 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 37 Q C 2.114 178.092 176.000 -0.037 0.000 0.982 37 Q CA 1.878 57.662 55.803 -0.032 0.000 0.850 37 Q CB -0.398 28.312 28.738 -0.046 0.000 0.901 37 Q HN 0.450 nan 8.270 nan 0.000 0.422 38 L N -0.488 120.710 121.223 -0.041 0.000 2.017 38 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 38 L C 2.426 179.268 176.870 -0.048 0.000 1.073 38 L CA 1.226 56.037 54.840 -0.047 0.000 0.745 38 L CB -0.431 41.597 42.059 -0.052 0.000 0.894 38 L HN 0.319 nan 8.230 nan 0.000 0.432 39 I N -0.183 120.365 120.570 -0.036 0.000 2.113 39 I HA -0.352 3.817 4.170 -0.001 0.000 0.238 39 I C 2.692 178.772 176.117 -0.062 0.000 1.070 39 I CA 1.481 62.751 61.300 -0.050 0.000 1.332 39 I CB -0.387 37.593 38.000 -0.034 0.000 1.044 39 I HN 0.266 nan 8.210 nan 0.000 0.402 40 K N 1.151 121.524 120.400 -0.045 0.000 2.044 40 K HA -0.190 4.130 4.320 -0.001 0.000 0.210 40 K C 2.113 178.679 176.600 -0.057 0.000 1.049 40 K CA 1.857 58.117 56.287 -0.046 0.000 0.927 40 K CB -0.499 31.983 32.500 -0.030 0.000 0.713 40 K HN 0.386 nan 8.250 nan 0.000 0.443 41 G N 1.065 109.833 108.800 -0.054 0.000 2.514 41 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.217 41 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.217 41 G C 1.274 176.127 174.900 -0.078 0.000 1.198 41 G CA 1.187 46.253 45.100 -0.057 0.000 0.780 41 G HN 0.411 nan 8.290 nan 0.000 0.565 42 N N 0.136 118.782 118.700 -0.091 0.000 2.309 42 N HA 0.023 4.762 4.740 -0.001 0.000 0.182 42 N C 2.078 177.473 175.510 -0.192 0.000 1.018 42 N CA 0.218 53.195 53.050 -0.123 0.000 0.876 42 N CB -0.039 38.383 38.487 -0.107 0.000 0.972 42 N HN 0.195 nan 8.380 nan 0.000 0.434 43 L N 0.540 121.661 121.223 -0.170 0.000 2.141 43 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 43 L C 2.403 179.153 176.870 -0.199 0.000 1.094 43 L CA 1.033 55.747 54.840 -0.211 0.000 0.763 43 L CB -0.341 41.652 42.059 -0.111 0.000 0.908 43 L HN 0.108 nan 8.230 nan 0.000 0.437 44 S N -0.399 115.225 115.700 -0.127 0.000 2.395 44 S HA -0.102 4.368 4.470 -0.001 0.000 0.225 44 S C 1.687 176.226 174.600 -0.102 0.000 1.027 44 S CA 0.406 58.554 58.200 -0.086 0.000 0.965 44 S CB 0.016 63.184 63.200 -0.054 0.000 0.812 44 S HN 0.296 nan 8.310 nan 0.000 0.482 45 L N 1.914 123.064 121.223 -0.122 0.000 2.633 45 L HA 0.216 4.555 4.340 -0.001 0.000 0.235 45 L C 1.072 177.848 176.870 -0.156 0.000 1.163 45 L CA 1.081 55.857 54.840 -0.108 0.000 0.859 45 L CB -0.792 41.210 42.059 -0.095 0.000 0.973 45 L HN 0.408 nan 8.230 nan 0.000 0.451 46 Q N -0.502 119.128 119.800 -0.284 0.000 2.481 46 Q HA -0.275 4.064 4.340 -0.001 0.000 0.272 46 Q C 0.053 175.731 176.000 -0.536 0.000 1.157 46 Q CA 0.668 56.167 55.803 -0.507 0.000 0.935 46 Q CB -1.004 27.686 28.738 -0.081 0.000 1.338 46 Q HN 0.438 nan 8.270 nan 0.000 0.494 47 K N 0.187 120.325 120.400 -0.437 0.000 2.997 47 K HA 0.094 4.413 4.320 -0.001 0.000 0.249 47 K C 0.205 176.690 176.600 -0.191 0.000 1.284 47 K CA -0.212 55.948 56.287 -0.211 0.000 1.245 47 K CB 0.096 32.528 32.500 -0.114 0.000 1.670 47 K HN 0.268 nan 8.250 nan 0.000 0.385 48 Y N 0.570 120.918 120.300 0.080 0.000 2.069 48 Y HA -0.333 4.216 4.550 -0.001 0.000 0.278 48 Y C 1.745 177.828 175.900 0.305 0.000 1.175 48 Y CA 1.458 59.651 58.100 0.155 0.000 1.134 48 Y CB -0.327 38.265 38.460 0.220 0.000 0.965 48 Y HN 0.364 nan 8.280 nan 0.000 0.498 49 D N -0.774 119.858 120.400 0.386 0.000 2.182 49 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 49 D C 2.239 178.686 176.300 0.246 0.000 0.986 49 D CA 0.891 55.074 54.000 0.305 0.000 0.847 49 D CB -0.083 40.804 40.800 0.144 0.000 0.942 49 D HN 0.021 nan 8.370 nan 0.000 0.467 50 R N 0.335 120.919 120.500 0.139 0.000 2.092 50 R HA -0.045 4.294 4.340 -0.001 0.000 0.231 50 R C 2.050 178.386 176.300 0.061 0.000 1.119 50 R CA 0.468 56.608 56.100 0.068 0.000 0.970 50 R CB -0.654 29.649 30.300 0.005 0.000 0.864 50 R HN 0.162 nan 8.270 nan 0.000 0.440 51 V N 0.768 120.701 119.914 0.032 0.000 2.255 51 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 51 V C 2.176 178.249 176.094 -0.034 0.000 1.051 51 V CA 1.921 64.181 62.300 -0.065 0.000 1.018 51 V CB -0.660 31.044 31.823 -0.199 0.000 0.641 51 V HN 0.146 nan 8.190 nan 0.000 0.445 52 F N 0.505 120.477 119.950 0.037 0.000 2.161 52 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 52 F C 2.424 178.237 175.800 0.022 0.000 1.089 52 F CA 1.853 59.875 58.000 0.035 0.000 1.282 52 F CB -0.524 38.500 39.000 0.040 0.000 1.010 52 F HN 0.198 nan 8.300 nan 0.000 0.485 53 E N 0.104 120.429 120.200 0.209 0.000 2.038 53 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 53 E C 2.235 178.873 176.600 0.064 0.000 1.000 53 E CA 1.748 58.213 56.400 0.108 0.000 0.803 53 E CB -0.289 29.455 29.700 0.073 0.000 0.750 53 E HN 0.416 nan 8.360 nan 0.000 0.448 54 M N 0.360 119.984 119.600 0.040 0.000 2.080 54 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 54 M C 2.439 178.754 176.300 0.025 0.000 1.068 54 M CA 1.426 56.732 55.300 0.011 0.000 1.109 54 M CB -0.453 32.141 32.600 -0.012 0.000 1.342 54 M HN 0.130 nan 8.290 nan 0.000 0.405 55 I N 0.078 120.669 120.570 0.036 0.000 2.194 55 I HA -0.288 3.881 4.170 -0.001 0.000 0.246 55 I C 2.527 178.687 176.117 0.072 0.000 1.093 55 I CA 1.185 62.518 61.300 0.054 0.000 1.355 55 I CB -0.498 37.522 38.000 0.033 0.000 1.046 55 I HN 0.305 nan 8.210 nan 0.000 0.413 56 E N 0.810 121.056 120.200 0.078 0.000 2.077 56 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 56 E C 2.024 178.652 176.600 0.047 0.000 0.989 56 E CA 1.182 57.623 56.400 0.069 0.000 0.800 56 E CB -0.202 29.540 29.700 0.070 0.000 0.746 56 E HN 0.516 nan 8.360 nan 0.000 0.452 57 E N -0.025 120.193 120.200 0.030 0.000 2.085 57 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 57 E C 2.178 178.780 176.600 0.004 0.000 0.994 57 E CA 1.240 57.644 56.400 0.005 0.000 0.801 57 E CB -0.154 29.534 29.700 -0.019 0.000 0.743 57 E HN 0.224 nan 8.360 nan 0.000 0.453 58 M N 0.147 119.757 119.600 0.018 0.000 2.108 58 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 58 M C 2.378 178.731 176.300 0.090 0.000 1.066 58 M CA 1.159 56.481 55.300 0.037 0.000 1.107 58 M CB -0.140 32.524 32.600 0.106 0.000 1.356 58 M HN 0.023 nan 8.290 nan 0.000 0.406 59 V N 0.425 120.394 119.914 0.093 0.000 2.343 59 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 59 V C 2.312 178.439 176.094 0.054 0.000 1.051 59 V CA 1.377 63.728 62.300 0.085 0.000 1.036 59 V CB -0.659 31.204 31.823 0.068 0.000 0.654 59 V HN 0.391 nan 8.190 nan 0.000 0.451 60 I N -0.024 120.573 120.570 0.044 0.000 2.163 60 I HA -0.184 3.985 4.170 -0.001 0.000 0.240 60 I C 2.399 178.556 176.117 0.066 0.000 1.081 60 I CA 1.608 62.938 61.300 0.050 0.000 1.353 60 I CB -1.357 36.687 38.000 0.073 0.000 1.054 60 I HN 0.353 nan 8.210 nan 0.000 0.407 61 D N 1.187 121.604 120.400 0.028 0.000 2.149 61 D HA -0.205 4.434 4.640 -0.001 0.000 0.194 61 D C 2.198 178.490 176.300 -0.012 0.000 1.001 61 D CA 1.836 55.817 54.000 -0.032 0.000 0.849 61 D CB 0.042 40.781 40.800 -0.103 0.000 0.939 61 D HN 0.345 nan 8.370 nan 0.000 0.449 62 A N 1.146 123.989 122.820 0.039 0.000 1.877 62 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 62 A C 2.113 179.722 177.584 0.042 0.000 1.186 62 A CA 1.914 54.002 52.037 0.085 0.000 0.620 62 A CB -0.523 18.564 19.000 0.145 0.000 0.822 62 A HN 0.175 nan 8.150 nan 0.000 0.443 63 K N -1.140 119.248 120.400 -0.019 0.000 2.044 63 K HA -0.248 4.072 4.320 -0.001 0.000 0.210 63 K C 1.938 178.429 176.600 -0.182 0.000 1.049 63 K CA 1.801 58.017 56.287 -0.118 0.000 0.927 63 K CB -0.365 32.008 32.500 -0.213 0.000 0.713 63 K HN 0.662 nan 8.250 nan 0.000 0.443 64 H N 0.043 119.121 119.070 0.014 0.000 2.457 64 H HA -0.070 4.485 4.556 -0.001 0.000 0.294 64 H C 1.956 177.372 175.328 0.147 0.000 1.064 64 H CA 1.116 57.191 56.048 0.045 0.000 1.330 64 H CB 0.210 29.942 29.762 -0.050 0.000 1.395 64 H HN 0.468 nan 8.280 nan 0.000 0.541 65 E N 0.596 120.894 120.200 0.163 0.000 2.072 65 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 65 E C 2.425 179.156 176.600 0.217 0.000 0.985 65 E CA 1.153 57.708 56.400 0.257 0.000 0.801 65 E CB 0.212 30.013 29.700 0.168 0.000 0.750 65 E HN 0.284 nan 8.360 nan 0.000 0.452 66 S N 0.302 116.081 115.700 0.132 0.000 2.371 66 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 66 S C 1.791 176.447 174.600 0.093 0.000 1.029 66 S CA 1.110 59.370 58.200 0.100 0.000 0.978 66 S CB -0.070 63.166 63.200 0.060 0.000 0.833 66 S HN 0.153 nan 8.310 nan 0.000 0.466 67 K N 0.496 120.945 120.400 0.082 0.000 2.026 67 K HA -0.039 4.280 4.320 -0.001 0.000 0.208 67 K C 2.101 178.773 176.600 0.120 0.000 1.048 67 K CA 1.390 57.727 56.287 0.083 0.000 0.929 67 K CB -0.508 32.037 32.500 0.075 0.000 0.713 67 K HN 0.319 nan 8.250 nan 0.000 0.439 68 L N 1.253 122.590 121.223 0.189 0.000 2.127 68 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 68 L C 1.716 178.639 176.870 0.088 0.000 1.089 68 L CA 1.770 56.702 54.840 0.154 0.000 0.757 68 L CB -0.409 41.784 42.059 0.224 0.000 0.899 68 L HN -0.027 nan 8.230 nan 0.000 0.434 69 S N -0.388 115.377 115.700 0.108 0.000 2.607 69 S HA 0.056 4.525 4.470 -0.001 0.000 0.224 69 S C 1.240 175.878 174.600 0.063 0.000 0.969 69 S CA 0.319 58.570 58.200 0.085 0.000 0.927 69 S CB -0.395 62.867 63.200 0.105 0.000 0.772 69 S HN 0.516 nan 8.310 nan 0.000 0.533 70 N N 0.946 119.682 118.700 0.059 0.000 2.282 70 N HA 0.274 5.013 4.740 -0.001 0.000 0.240 70 N C 0.060 175.592 175.510 0.037 0.000 1.182 70 N CA 0.114 53.190 53.050 0.045 0.000 0.874 70 N CB 0.588 39.101 38.487 0.044 0.000 1.126 70 N HN 0.348 nan 8.380 nan 0.000 0.516 71 L N 0.029 121.272 121.223 0.032 0.000 2.700 71 L HA 0.235 4.575 4.340 -0.001 0.000 0.234 71 L C 0.266 177.149 176.870 0.021 0.000 1.156 71 L CA -0.064 54.793 54.840 0.027 0.000 0.946 71 L CB 0.033 42.105 42.059 0.021 0.000 1.216 71 L HN -0.170 nan 8.230 nan 0.000 0.493 72 K N 0.146 120.555 120.400 0.014 0.000 3.069 72 K HA -0.202 4.117 4.320 -0.001 0.000 0.267 72 K C 0.521 177.111 176.600 -0.016 0.000 1.082 72 K CA 1.138 57.425 56.287 0.001 0.000 0.782 72 K CB -1.885 30.622 32.500 0.011 0.000 1.230 72 K HN 0.269 nan 8.250 nan 0.000 0.488 73 T N -1.432 113.108 114.554 -0.023 0.000 3.427 73 T HA 0.398 4.748 4.350 -0.001 0.000 0.306 73 T C -1.929 172.734 174.700 -0.061 0.000 1.733 73 T CA -1.949 60.126 62.100 -0.042 0.000 1.599 73 T CB 0.494 69.341 68.868 -0.034 0.000 0.964 73 T HN -0.135 nan 8.240 nan 0.000 0.701 74 P HA -0.136 nan 4.420 nan 0.000 0.213 74 P C 1.052 178.372 177.300 0.033 0.000 1.170 74 P CA 1.546 64.602 63.100 -0.073 0.000 0.902 74 P CB 0.022 31.601 31.700 -0.202 0.000 0.789 75 H N -1.599 117.499 119.070 0.046 0.000 2.387 75 H HA -0.134 4.421 4.556 -0.002 0.000 0.299 75 H C 1.944 177.310 175.328 0.064 0.000 1.099 75 H CA 0.722 56.810 56.048 0.068 0.000 1.315 75 H CB -0.543 29.239 29.762 0.032 0.000 1.380 75 H HN 0.039 nan 8.280 nan 0.000 0.513 76 L N 0.944 122.200 121.223 0.055 0.000 2.005 76 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 76 L C 2.500 179.205 176.870 -0.274 0.000 1.072 76 L CA 1.796 56.526 54.840 -0.184 0.000 0.744 76 L CB -1.025 40.857 42.059 -0.296 0.000 0.895 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 A N -0.690 122.036 122.820 -0.157 0.000 1.917 77 A HA -0.315 4.004 4.320 -0.001 0.000 0.219 77 A C 2.342 179.937 177.584 0.017 0.000 1.182 77 A CA 2.211 54.188 52.037 -0.101 0.000 0.633 77 A CB -1.401 17.600 19.000 0.001 0.000 0.819 77 A HN 0.612 nan 8.150 nan 0.000 0.448 78 F N 1.147 121.106 119.950 0.015 0.000 2.134 78 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 78 F C 1.744 177.604 175.800 0.099 0.000 1.097 78 F CA 2.099 60.149 58.000 0.084 0.000 1.264 78 F CB -0.140 38.937 39.000 0.129 0.000 1.001 78 F HN 0.248 nan 8.300 nan 0.000 0.479 79 D N 0.040 120.557 120.400 0.196 0.000 2.117 79 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 79 D C 2.384 178.830 176.300 0.244 0.000 0.987 79 D CA 1.571 55.702 54.000 0.219 0.000 0.829 79 D CB -0.751 40.246 40.800 0.329 0.000 0.961 79 D HN 0.375 nan 8.370 nan 0.000 0.460 80 F N 0.317 120.198 119.950 -0.116 0.000 2.128 80 F HA -0.038 4.489 4.527 -0.000 0.000 0.295 80 F C 2.407 178.040 175.800 -0.278 0.000 1.100 80 F CA 0.014 57.844 58.000 -0.282 0.000 1.260 80 F CB -0.094 38.495 39.000 -0.685 0.000 1.009 80 F HN -0.103 nan 8.300 nan 0.000 0.476 81 L N 0.131 121.303 121.223 -0.085 0.000 2.127 81 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 81 L C 2.326 178.836 176.870 -0.601 0.000 1.089 81 L CA 1.907 56.625 54.840 -0.203 0.000 0.757 81 L CB -0.497 41.493 42.059 -0.115 0.000 0.899 81 L HN 0.263 nan 8.230 nan 0.000 0.434 82 T N -5.243 108.981 114.554 -0.548 0.000 3.069 82 T HA -0.024 4.325 4.350 -0.001 0.000 0.252 82 T C 1.425 175.895 174.700 -0.385 0.000 1.053 82 T CA -0.305 61.435 62.100 -0.601 0.000 0.964 82 T CB -0.314 68.286 68.868 -0.446 0.000 1.005 82 T HN 0.161 nan 8.240 nan 0.000 0.532 83 F N 3.919 123.625 119.950 -0.408 0.000 2.043 83 F HA -0.211 4.315 4.527 -0.002 0.000 0.297 83 F C 1.731 177.386 175.800 -0.242 0.000 1.118 83 F CA 1.792 59.608 58.000 -0.307 0.000 1.202 83 F CB -0.396 38.331 39.000 -0.456 0.000 0.965 83 F HN 0.109 nan 8.300 nan 0.000 0.482 84 N N -0.587 118.059 118.700 -0.090 0.000 2.585 84 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 84 N C 1.223 176.688 175.510 -0.076 0.000 1.102 84 N CA 0.896 53.897 53.050 -0.081 0.000 0.920 84 N CB -0.534 37.905 38.487 -0.080 0.000 0.963 84 N HN 0.468 nan 8.380 nan 0.000 0.447 85 W N 1.095 122.269 121.300 -0.209 0.000 2.942 85 W HA 0.203 4.862 4.660 -0.001 0.000 0.263 85 W C 0.703 177.013 176.519 -0.348 0.000 1.296 85 W CA -0.236 56.854 57.345 -0.426 0.000 1.504 85 W CB -0.021 28.935 29.460 -0.840 0.000 1.096 85 W HN -0.136 nan 8.180 nan 0.000 0.639 86 K N 0.660 120.992 120.400 -0.113 0.000 2.109 86 K HA 0.254 4.573 4.320 -0.001 0.000 0.243 86 K C 0.476 176.855 176.600 -0.368 0.000 1.006 86 K CA -0.188 55.970 56.287 -0.214 0.000 0.917 86 K CB 0.218 32.553 32.500 -0.275 0.000 1.081 86 K HN -0.180 nan 8.250 nan 0.000 0.468 87 T N -0.427 113.839 114.554 -0.481 0.000 2.761 87 T HA 0.427 4.777 4.350 -0.001 0.000 0.296 87 T C -0.324 173.818 174.700 -0.930 0.000 0.934 87 T CA -0.444 61.337 62.100 -0.531 0.000 1.091 87 T CB 0.021 68.677 68.868 -0.355 0.000 0.896 87 T HN 0.526 nan 8.240 nan 0.000 0.515 88 H N 0.637 119.383 119.070 -0.541 0.000 3.017 88 H HA 0.330 4.885 4.556 -0.001 0.000 0.346 88 H C -0.950 174.052 175.328 -0.542 0.000 1.286 88 H CA -1.073 54.643 56.048 -0.553 0.000 1.120 88 H CB 1.353 30.842 29.762 -0.455 0.000 1.860 88 H HN 0.642 nan 8.280 nan 0.000 0.542 89 Y N 0.993 121.444 120.300 0.252 0.000 2.625 89 Y HA 0.266 4.815 4.550 -0.001 0.000 0.285 89 Y C 0.168 176.215 175.900 0.245 0.000 1.168 89 Y CA -0.309 57.913 58.100 0.203 0.000 1.250 89 Y CB 0.036 38.603 38.460 0.178 0.000 1.130 89 Y HN 0.318 nan 8.280 nan 0.000 0.526 90 M N -1.424 118.384 119.600 0.347 0.000 2.578 90 M HA 0.599 5.078 4.480 -0.001 0.000 0.276 90 M C -0.853 175.619 176.300 0.287 0.000 1.245 90 M CA -1.022 54.475 55.300 0.328 0.000 0.871 90 M CB 2.191 35.045 32.600 0.423 0.000 1.722 90 M HN -0.068 nan 8.290 nan 0.000 0.473 91 T N 0.518 115.198 114.554 0.211 0.000 2.829 91 T HA 0.688 5.037 4.350 -0.001 0.000 0.282 91 T C -0.866 173.898 174.700 0.107 0.000 0.990 91 T CA -0.779 61.428 62.100 0.179 0.000 1.028 91 T CB 1.566 70.476 68.868 0.069 0.000 0.951 91 T HN 0.746 nan 8.240 nan 0.000 0.460 92 L N 1.924 123.074 121.223 -0.121 0.000 2.309 92 L HA 0.842 5.181 4.340 -0.001 0.000 0.282 92 L C -0.512 176.244 176.870 -0.190 0.000 1.036 92 L CA -0.227 54.356 54.840 -0.428 0.000 0.806 92 L CB 1.252 42.612 42.059 -1.165 0.000 1.220 92 L HN 0.800 nan 8.230 nan 0.000 0.429 93 E N 2.957 123.047 120.200 -0.183 0.000 2.293 93 E HA 0.605 4.954 4.350 -0.001 0.000 0.270 93 E C -1.789 174.712 176.600 -0.165 0.000 0.879 93 E CA -0.258 56.063 56.400 -0.131 0.000 0.756 93 E CB 1.681 31.396 29.700 0.026 0.000 1.208 93 E HN 0.483 nan 8.360 nan 0.000 0.428 94 Y N -0.322 119.841 120.300 -0.229 0.000 2.588 94 Y HA 0.767 5.316 4.550 -0.001 0.000 0.343 94 Y C -0.962 174.844 175.900 -0.158 0.000 1.065 94 Y CA -1.137 56.840 58.100 -0.206 0.000 1.038 94 Y CB 1.366 39.702 38.460 -0.207 0.000 1.297 94 Y HN 0.420 nan 8.280 nan 0.000 0.467 95 E N 0.674 120.887 120.200 0.021 0.000 2.383 95 E HA 0.704 5.054 4.350 -0.001 0.000 0.275 95 E C -2.032 174.625 176.600 0.096 0.000 0.918 95 E CA -1.383 54.861 56.400 -0.260 0.000 0.764 95 E CB 2.917 32.228 29.700 -0.648 0.000 1.252 95 E HN 0.461 nan 8.360 nan 0.000 0.449 96 V N 2.569 122.666 119.914 0.306 0.000 2.350 96 V HA 0.283 4.402 4.120 -0.001 0.000 0.285 96 V C -0.513 175.731 176.094 0.250 0.000 1.014 96 V CA -0.649 61.821 62.300 0.283 0.000 0.831 96 V CB 0.851 32.852 31.823 0.296 0.000 1.000 96 V HN 0.536 nan 8.190 nan 0.000 0.433 97 L N 5.283 126.598 121.223 0.154 0.000 2.264 97 L HA 0.904 5.244 4.340 -0.001 0.000 0.289 97 L C 0.763 177.697 176.870 0.108 0.000 1.044 97 L CA 0.019 54.933 54.840 0.125 0.000 0.807 97 L CB 1.041 43.146 42.059 0.076 0.000 1.192 97 L HN 0.886 nan 8.230 nan 0.000 0.425 98 G N 2.156 111.012 108.800 0.094 0.000 2.497 98 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 98 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 98 G C -0.920 174.017 174.900 0.061 0.000 1.288 98 G CA -0.994 44.148 45.100 0.070 0.000 0.899 98 G HN 0.480 nan 8.290 nan 0.000 0.608 99 E N -0.306 119.921 120.200 0.045 0.000 2.408 99 E HA 0.314 4.663 4.350 -0.001 0.000 0.259 99 E C 1.372 177.996 176.600 0.040 0.000 1.110 99 E CA 0.302 56.724 56.400 0.037 0.000 0.929 99 E CB 1.025 30.742 29.700 0.028 0.000 0.971 99 E HN 0.761 nan 8.360 nan 0.000 0.438 100 I N -1.523 119.069 120.570 0.036 0.000 2.938 100 I HA 0.238 4.407 4.170 -0.001 0.000 0.285 100 I C 0.051 176.187 176.117 0.032 0.000 1.182 100 I CA -0.070 61.253 61.300 0.038 0.000 1.388 100 I CB 0.451 38.473 38.000 0.036 0.000 1.390 100 I HN 0.249 nan 8.210 nan 0.000 0.600 101 K N 1.647 122.065 120.400 0.031 0.000 2.533 101 K HA 0.202 4.521 4.320 -0.001 0.000 0.272 101 K C -1.346 175.275 176.600 0.036 0.000 0.985 101 K CA -0.774 55.532 56.287 0.031 0.000 0.876 101 K CB 1.582 34.096 32.500 0.024 0.000 1.452 101 K HN 0.635 nan 8.250 nan 0.000 0.439 102 D N 2.943 123.370 120.400 0.045 0.000 2.619 102 D HA 0.103 4.743 4.640 -0.001 0.000 0.224 102 D C 0.329 176.682 176.300 0.089 0.000 1.133 102 D CA -0.027 54.005 54.000 0.054 0.000 1.017 102 D CB 0.045 40.873 40.800 0.047 0.000 1.077 102 D HN 0.407 nan 8.370 nan 0.000 0.503 103 L N 1.741 123.017 121.223 0.089 0.000 2.693 103 L HA -0.037 4.302 4.340 -0.001 0.000 0.242 103 L C 2.398 179.406 176.870 0.230 0.000 1.157 103 L CA -0.041 54.899 54.840 0.166 0.000 0.929 103 L CB -0.605 41.479 42.059 0.042 0.000 1.103 103 L HN 0.202 nan 8.230 nan 0.000 0.430 104 S N 1.013 116.787 115.700 0.122 0.000 2.392 104 S HA -0.306 4.163 4.470 -0.001 0.000 0.232 104 S C 2.165 176.797 174.600 0.053 0.000 1.041 104 S CA 1.157 59.396 58.200 0.065 0.000 1.026 104 S CB -0.345 62.868 63.200 0.023 0.000 0.845 104 S HN 0.462 nan 8.310 nan 0.000 0.465 105 A N -0.125 122.720 122.820 0.040 0.000 2.186 105 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 105 A C 1.503 178.877 177.584 -0.351 0.000 1.159 105 A CA 1.218 53.150 52.037 -0.174 0.000 0.680 105 A CB -0.757 18.071 19.000 -0.287 0.000 0.787 105 A HN 0.773 nan 8.150 nan 0.000 0.467 106 Y N -2.153 118.148 120.300 0.002 0.000 2.500 106 Y HA 0.108 4.658 4.550 0.000 0.000 0.246 106 Y C 1.686 177.587 175.900 0.002 0.000 1.146 106 Y CA -0.426 57.676 58.100 0.004 0.000 1.230 106 Y CB 0.027 38.486 38.460 -0.002 0.000 1.214 106 Y HN 0.291 nan 8.280 nan 0.000 0.526 107 D N 0.662 121.137 120.400 0.125 0.000 2.137 107 D HA -0.220 4.419 4.640 -0.001 0.000 0.189 107 D C 1.920 178.280 176.300 0.099 0.000 0.998 107 D CA 1.960 56.004 54.000 0.073 0.000 0.839 107 D CB 0.224 41.034 40.800 0.016 0.000 0.962 107 D HN 0.101 nan 8.370 nan 0.000 0.446 108 Q N 0.282 120.147 119.800 0.107 0.000 2.077 108 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 108 Q C 2.216 178.275 176.000 0.100 0.000 0.989 108 Q CA 1.404 57.278 55.803 0.118 0.000 0.853 108 Q CB -0.557 28.234 28.738 0.089 0.000 0.907 108 Q HN 0.450 nan 8.270 nan 0.000 0.418 109 K N 0.292 120.749 120.400 0.095 0.000 1.985 109 K HA -0.114 4.205 4.320 -0.001 0.000 0.210 109 K C 2.281 178.956 176.600 0.124 0.000 1.047 109 K CA 1.031 57.391 56.287 0.121 0.000 0.932 109 K CB -0.214 32.362 32.500 0.128 0.000 0.716 109 K HN 0.100 nan 8.250 nan 0.000 0.439 110 L N 0.579 121.866 121.223 0.106 0.000 1.989 110 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 110 L C 2.684 179.557 176.870 0.005 0.000 1.071 110 L CA 1.434 56.298 54.840 0.040 0.000 0.749 110 L CB -0.720 41.338 42.059 -0.001 0.000 0.890 110 L HN 0.369 nan 8.230 nan 0.000 0.431 111 A N 0.170 123.004 122.820 0.023 0.000 1.873 111 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 111 A C 2.334 179.960 177.584 0.071 0.000 1.193 111 A CA 2.240 54.304 52.037 0.044 0.000 0.629 111 A CB -0.525 18.534 19.000 0.098 0.000 0.826 111 A HN 0.346 nan 8.150 nan 0.000 0.447 112 K N -1.086 119.362 120.400 0.080 0.000 2.057 112 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 112 K C 1.957 178.576 176.600 0.031 0.000 1.049 112 K CA 1.390 57.731 56.287 0.089 0.000 0.931 112 K CB -0.376 32.202 32.500 0.130 0.000 0.714 112 K HN 0.413 nan 8.250 nan 0.000 0.440 113 L N 0.923 122.139 121.223 -0.013 0.000 1.989 113 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 113 L C 2.033 178.779 176.870 -0.206 0.000 1.071 113 L CA 1.831 56.548 54.840 -0.204 0.000 0.749 113 L CB -0.406 41.584 42.059 -0.116 0.000 0.890 113 L HN 0.168 nan 8.230 nan 0.000 0.431 114 M N -0.777 118.728 119.600 -0.158 0.000 2.159 114 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 114 M C 2.487 178.627 176.300 -0.267 0.000 1.063 114 M CA 1.523 56.614 55.300 -0.348 0.000 1.110 114 M CB -1.291 31.187 32.600 -0.203 0.000 1.374 114 M HN 0.325 nan 8.290 nan 0.000 0.411 115 R N 0.464 121.013 120.500 0.081 0.000 2.081 115 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 115 R C 2.224 178.663 176.300 0.232 0.000 1.131 115 R CA 1.822 58.095 56.100 0.288 0.000 0.960 115 R CB -0.047 30.383 30.300 0.217 0.000 0.856 115 R HN 0.110 nan 8.270 nan 0.000 0.436 116 K N 0.520 120.968 120.400 0.080 0.000 1.985 116 K HA -0.120 4.199 4.320 -0.001 0.000 0.210 116 K C 1.899 178.583 176.600 0.140 0.000 1.047 116 K CA 1.722 58.057 56.287 0.078 0.000 0.932 116 K CB -0.481 31.948 32.500 -0.118 0.000 0.716 116 K HN 0.163 nan 8.250 nan 0.000 0.439 117 L N -0.178 121.067 121.223 0.036 0.000 1.990 117 L HA -0.204 4.136 4.340 -0.001 0.000 0.213 117 L C 2.389 179.512 176.870 0.422 0.000 1.072 117 L CA 1.483 56.431 54.840 0.179 0.000 0.755 117 L CB -0.656 41.419 42.059 0.026 0.000 0.889 117 L HN 0.131 nan 8.230 nan 0.000 0.432 118 F N -0.361 119.802 119.950 0.355 0.000 2.120 118 F HA -0.286 4.240 4.527 -0.001 0.000 0.300 118 F C 2.722 178.770 175.800 0.413 0.000 1.095 118 F CA 1.885 60.106 58.000 0.369 0.000 1.249 118 F CB -1.170 38.033 39.000 0.338 0.000 0.995 118 F HN 0.193 nan 8.300 nan 0.000 0.480 119 H N -0.002 119.335 119.070 0.445 0.000 2.353 119 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 119 H C 2.088 177.531 175.328 0.192 0.000 1.090 119 H CA 1.796 58.024 56.048 0.300 0.000 1.327 119 H CB -0.438 29.445 29.762 0.202 0.000 1.383 119 H HN 0.236 nan 8.280 nan 0.000 0.508 120 L N -1.102 120.124 121.223 0.005 0.000 2.017 120 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 120 L C 2.212 178.854 176.870 -0.380 0.000 1.073 120 L CA 1.298 55.935 54.840 -0.338 0.000 0.745 120 L CB -0.564 41.264 42.059 -0.386 0.000 0.894 120 L HN 0.230 nan 8.230 nan 0.000 0.432 121 F N 0.397 120.343 119.950 -0.007 0.000 2.161 121 F HA -0.269 4.257 4.527 -0.002 0.000 0.300 121 F C 2.342 178.200 175.800 0.096 0.000 1.089 121 F CA 1.485 59.550 58.000 0.108 0.000 1.282 121 F CB -0.439 38.714 39.000 0.255 0.000 1.010 121 F HN 0.144 nan 8.300 nan 0.000 0.485 122 D N -0.098 120.500 120.400 0.329 0.000 2.123 122 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 122 D C 2.203 178.534 176.300 0.051 0.000 0.992 122 D CA 1.573 55.774 54.000 0.336 0.000 0.833 122 D CB -0.436 40.628 40.800 0.439 0.000 0.954 122 D HN 0.513 nan 8.370 nan 0.000 0.455 123 Q N -0.446 119.277 119.800 -0.128 0.000 2.398 123 Q HA 0.232 4.571 4.340 -0.001 0.000 0.204 123 Q C 1.793 177.677 176.000 -0.192 0.000 0.932 123 Q CA 0.912 56.594 55.803 -0.201 0.000 0.916 123 Q CB 0.226 28.792 28.738 -0.287 0.000 1.024 123 Q HN 0.121 nan 8.270 nan 0.000 0.504 124 A N 1.905 124.600 122.820 -0.209 0.000 1.911 124 A HA 0.161 4.480 4.320 -0.001 0.000 0.212 124 A C 1.307 178.977 177.584 0.144 0.000 1.189 124 A CA 0.516 52.462 52.037 -0.153 0.000 0.639 124 A CB -0.481 18.246 19.000 -0.456 0.000 0.839 124 A HN 0.311 nan 8.150 nan 0.000 0.449 125 V N -0.561 119.479 119.914 0.210 0.000 2.963 125 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 125 V C 0.535 176.717 176.094 0.147 0.000 1.077 125 V CA -0.260 62.199 62.300 0.264 0.000 1.124 125 V CB 0.725 32.756 31.823 0.346 0.000 0.987 125 V HN 0.434 nan 8.190 nan 0.000 0.487 126 S N 2.811 118.593 115.700 0.138 0.000 2.632 126 S HA 0.420 4.889 4.470 -0.001 0.000 0.267 126 S C 0.769 175.420 174.600 0.085 0.000 1.276 126 S CA -0.280 57.969 58.200 0.082 0.000 0.998 126 S CB 1.073 64.320 63.200 0.079 0.000 0.953 126 S HN 0.822 nan 8.310 nan 0.000 0.547 127 R N 0.310 120.841 120.500 0.052 0.000 2.308 127 R HA 0.243 4.582 4.340 -0.001 0.000 0.202 127 R C 1.538 177.890 176.300 0.088 0.000 0.898 127 R CA -0.059 56.095 56.100 0.089 0.000 1.046 127 R CB 0.103 30.433 30.300 0.050 0.000 1.026 127 R HN 0.617 nan 8.270 nan 0.000 0.512 128 E N 1.229 121.465 120.200 0.059 0.000 2.447 128 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 128 E C -0.225 176.397 176.600 0.035 0.000 1.028 128 E CA 0.247 56.674 56.400 0.045 0.000 0.876 128 E CB 0.456 30.176 29.700 0.034 0.000 0.885 128 E HN 0.199 nan 8.360 nan 0.000 0.500 129 S N -0.165 115.559 115.700 0.040 0.000 2.654 129 S HA 0.307 4.776 4.470 -0.001 0.000 0.283 129 S C 0.049 174.661 174.600 0.020 0.000 1.180 129 S CA -0.846 57.358 58.200 0.007 0.000 1.021 129 S CB 1.861 65.050 63.200 -0.019 0.000 1.018 129 S HN 0.113 nan 8.310 nan 0.000 0.532 130 E N 1.507 121.693 120.200 -0.022 0.000 1.963 130 E HA 0.168 4.518 4.350 -0.001 0.000 0.274 130 E C -0.858 175.718 176.600 -0.040 0.000 1.061 130 E CA -0.584 55.808 56.400 -0.013 0.000 0.847 130 E CB -0.023 29.659 29.700 -0.031 0.000 1.083 130 E HN 0.531 nan 8.360 nan 0.000 0.402 131 N N 3.352 122.068 118.700 0.026 0.000 2.479 131 N HA 0.172 4.912 4.740 -0.001 0.000 0.285 131 N C -0.986 174.538 175.510 0.024 0.000 1.075 131 N CA -0.223 52.822 53.050 -0.009 0.000 0.967 131 N CB 1.148 39.823 38.487 0.312 0.000 1.137 131 N HN 0.574 nan 8.380 nan 0.000 0.472 132 H N 1.157 120.031 119.070 -0.328 0.000 2.771 132 H HA 0.443 4.998 4.556 -0.001 0.000 0.361 132 H C -1.507 173.647 175.328 -0.291 0.000 1.108 132 H CA -0.894 55.020 56.048 -0.224 0.000 1.201 132 H CB 1.827 31.483 29.762 -0.176 0.000 1.681 132 H HN 0.316 nan 8.280 nan 0.000 0.534 133 L N 4.149 125.119 121.223 -0.422 0.000 2.381 133 L HA 0.392 4.731 4.340 -0.001 0.000 0.274 133 L C -1.085 175.423 176.870 -0.603 0.000 0.988 133 L CA -0.132 54.453 54.840 -0.424 0.000 0.824 133 L CB 2.019 43.917 42.059 -0.269 0.000 1.263 133 L HN 0.595 nan 8.230 nan 0.000 0.410 134 T N 4.524 118.777 114.554 -0.503 0.000 2.779 134 T HA 0.669 5.019 4.350 -0.001 0.000 0.280 134 T C -0.679 173.873 174.700 -0.246 0.000 0.987 134 T CA -0.386 61.478 62.100 -0.394 0.000 0.966 134 T CB 1.438 70.103 68.868 -0.339 0.000 0.933 134 T HN 0.369 nan 8.240 nan 0.000 0.442 135 V N 3.182 122.971 119.914 -0.209 0.000 2.459 135 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 135 V C -0.145 175.955 176.094 0.010 0.000 1.029 135 V CA -0.729 61.506 62.300 -0.109 0.000 0.874 135 V CB 1.959 33.673 31.823 -0.183 0.000 0.985 135 V HN 0.975 nan 8.190 nan 0.000 0.438 136 S N 5.053 120.806 115.700 0.089 0.000 2.500 136 S HA 0.679 5.149 4.470 -0.001 0.000 0.301 136 S C -0.728 174.001 174.600 0.215 0.000 1.092 136 S CA -0.514 57.764 58.200 0.130 0.000 1.030 136 S CB 1.778 65.017 63.200 0.065 0.000 1.031 136 S HN 0.621 nan 8.310 nan 0.000 0.483 137 L N 3.095 124.426 121.223 0.180 0.000 2.287 137 L HA 0.478 4.818 4.340 -0.001 0.000 0.287 137 L C -0.366 176.589 176.870 0.142 0.000 1.022 137 L CA -0.348 54.574 54.840 0.137 0.000 0.814 137 L CB 1.349 43.478 42.059 0.118 0.000 1.217 137 L HN 0.693 nan 8.230 nan 0.000 0.420 138 Q N 1.996 121.879 119.800 0.139 0.000 2.325 138 Q HA 0.244 4.584 4.340 -0.001 0.000 0.262 138 Q C 0.362 176.408 176.000 0.077 0.000 0.968 138 Q CA -0.324 55.570 55.803 0.151 0.000 0.877 138 Q CB 1.595 30.494 28.738 0.268 0.000 1.253 138 Q HN 0.781 nan 8.270 nan 0.000 0.448 139 T N -0.618 113.980 114.554 0.073 0.000 3.023 139 T HA -0.023 4.326 4.350 -0.001 0.000 0.249 139 T C 0.826 175.564 174.700 0.064 0.000 1.050 139 T CA 0.525 62.649 62.100 0.041 0.000 1.088 139 T CB 0.038 68.925 68.868 0.032 0.000 0.946 139 T HN 0.731 nan 8.240 nan 0.000 0.480 140 D N 0.709 121.159 120.400 0.084 0.000 2.323 140 D HA -0.027 4.613 4.640 -0.001 0.000 0.239 140 D C 0.306 176.661 176.300 0.091 0.000 1.129 140 D CA -0.309 53.734 54.000 0.072 0.000 0.865 140 D CB -1.011 39.822 40.800 0.056 0.000 0.913 140 D HN 0.529 nan 8.370 nan 0.000 0.517 141 H N 1.641 120.727 119.070 0.027 0.000 2.683 141 H HA 0.128 4.683 4.556 -0.001 0.000 0.339 141 H C -1.129 174.209 175.328 0.016 0.000 1.081 141 H CA -1.032 55.033 56.048 0.028 0.000 1.432 141 H CB 1.427 31.205 29.762 0.026 0.000 1.462 141 H HN -0.180 nan 8.280 nan 0.000 0.557 142 P HA -0.097 nan 4.420 nan 0.000 0.220 142 P C 0.563 177.813 177.300 -0.083 0.000 1.152 142 P CA 1.060 64.038 63.100 -0.204 0.000 0.812 142 P CB 0.639 32.189 31.700 -0.249 0.000 0.792 143 D N -1.002 119.379 120.400 -0.032 0.000 2.323 143 D HA 0.006 4.646 4.640 -0.001 0.000 0.218 143 D C 0.582 177.023 176.300 0.235 0.000 0.973 143 D CA 0.546 54.642 54.000 0.159 0.000 0.890 143 D CB 0.344 41.273 40.800 0.216 0.000 1.011 143 D HN -0.081 nan 8.370 nan 0.000 0.499 144 R N 0.483 121.235 120.500 0.421 0.000 2.732 144 R HA 0.339 4.678 4.340 -0.001 0.000 0.278 144 R C 0.610 176.959 176.300 0.082 0.000 0.976 144 R CA -0.561 55.618 56.100 0.131 0.000 0.963 144 R CB 0.670 30.928 30.300 -0.071 0.000 1.150 144 R HN -0.071 nan 8.270 nan 0.000 0.478 145 Q N 0.366 120.171 119.800 0.008 0.000 2.230 145 Q HA 0.196 4.536 4.340 -0.001 0.000 0.202 145 Q C -0.080 175.841 176.000 -0.131 0.000 0.963 145 Q CA 1.032 56.812 55.803 -0.039 0.000 0.866 145 Q CB 0.245 28.969 28.738 -0.024 0.000 0.931 145 Q HN 0.487 nan 8.270 nan 0.000 0.452 146 L N -0.292 120.828 121.223 -0.171 0.000 2.787 146 L HA 0.394 4.733 4.340 -0.001 0.000 0.260 146 L C -1.764 174.980 176.870 -0.210 0.000 0.921 146 L CA -0.317 54.401 54.840 -0.203 0.000 0.984 146 L CB 1.173 43.011 42.059 -0.368 0.000 1.519 146 L HN -0.100 nan 8.230 nan 0.000 0.452 147 I N 4.299 124.748 120.570 -0.203 0.000 2.603 147 I HA 0.482 4.651 4.170 -0.001 0.000 0.300 147 I C -1.167 174.754 176.117 -0.327 0.000 1.017 147 I CA -0.865 60.236 61.300 -0.332 0.000 1.098 147 I CB 2.129 39.835 38.000 -0.491 0.000 1.279 147 I HN 0.384 nan 8.210 nan 0.000 0.437 148 L N 5.895 126.870 121.223 -0.414 0.000 2.356 148 L HA 0.478 4.817 4.340 -0.001 0.000 0.277 148 L C -1.385 175.233 176.870 -0.419 0.000 0.996 148 L CA -0.178 54.498 54.840 -0.275 0.000 0.822 148 L CB 1.228 43.200 42.059 -0.146 0.000 1.256 148 L HN 0.289 nan 8.230 nan 0.000 0.413 149 Y N 4.875 125.139 120.300 -0.060 0.000 2.393 149 Y HA 0.669 5.218 4.550 -0.001 0.000 0.341 149 Y C -0.748 175.091 175.900 -0.102 0.000 0.988 149 Y CA -0.861 57.190 58.100 -0.080 0.000 1.078 149 Y CB 1.612 40.028 38.460 -0.073 0.000 1.203 149 Y HN 0.264 nan 8.280 nan 0.000 0.453 150 L N 3.590 124.823 121.223 0.017 0.000 2.342 150 L HA 0.326 4.665 4.340 -0.001 0.000 0.276 150 L C -0.944 175.897 176.870 -0.048 0.000 0.997 150 L CA -0.456 54.342 54.840 -0.070 0.000 0.838 150 L CB 1.465 43.448 42.059 -0.126 0.000 1.224 150 L HN 0.585 nan 8.230 nan 0.000 0.416 151 D N 3.116 123.478 120.400 -0.062 0.000 2.477 151 D HA 0.226 4.865 4.640 -0.001 0.000 0.239 151 D C -0.908 175.373 176.300 -0.033 0.000 1.102 151 D CA -0.265 53.715 54.000 -0.034 0.000 0.901 151 D CB 0.419 41.177 40.800 -0.071 0.000 1.026 151 D HN 0.169 nan 8.370 nan 0.000 0.515 152 F N 3.551 123.462 119.950 -0.065 0.000 2.377 152 F HA 0.551 5.078 4.527 -0.001 0.000 0.328 152 F C -0.914 174.943 175.800 0.095 0.000 1.094 152 F CA -0.519 57.467 58.000 -0.022 0.000 1.093 152 F CB 1.180 40.266 39.000 0.142 0.000 1.214 152 F HN 0.457 nan 8.300 nan 0.000 0.518 153 H N 3.366 121.752 119.070 -1.139 0.000 3.149 153 H HA 0.579 5.134 4.556 -0.001 0.000 0.334 153 H C -0.495 174.210 175.328 -1.039 0.000 1.000 153 H CA -0.053 55.544 56.048 -0.752 0.000 1.415 153 H CB 1.134 30.682 29.762 -0.357 0.000 1.819 153 H HN 0.851 nan 8.280 nan 0.000 0.486 154 G N 2.650 110.688 108.800 -1.271 0.000 2.680 154 G HA2 0.545 4.505 3.960 -0.001 0.000 0.092 154 G HA3 0.545 4.505 3.960 -0.001 0.000 0.092 154 G C -1.289 173.348 174.900 -0.439 0.000 1.097 154 G CA 0.005 44.633 45.100 -0.785 0.000 1.368 154 G HN 1.171 nan 8.290 nan 0.000 0.619 155 A N -0.911 121.776 122.820 -0.221 0.000 2.540 155 A HA 0.750 5.069 4.320 -0.001 0.000 0.297 155 A C -1.721 175.729 177.584 -0.223 0.000 1.056 155 A CA -0.541 51.417 52.037 -0.131 0.000 0.700 155 A CB 0.888 19.895 19.000 0.012 0.000 1.280 155 A HN 0.776 nan 8.150 nan 0.000 0.398 156 F N 0.677 120.765 119.950 0.230 0.000 2.440 156 F HA 0.696 5.222 4.527 -0.001 0.000 0.328 156 F C 1.198 177.046 175.800 0.080 0.000 1.070 156 F CA 0.221 58.303 58.000 0.137 0.000 1.011 156 F CB 2.205 41.269 39.000 0.106 0.000 1.226 156 F HN 0.702 nan 8.300 nan 0.000 0.491 157 A N 0.089 123.056 122.820 0.244 0.000 2.226 157 A HA 0.233 4.553 4.320 -0.001 0.000 0.207 157 A C -0.022 177.605 177.584 0.072 0.000 1.293 157 A CA 0.432 52.538 52.037 0.116 0.000 0.968 157 A CB 0.134 19.169 19.000 0.057 0.000 1.044 157 A HN 0.597 nan 8.150 nan 0.000 0.493 158 D N -0.729 119.711 120.400 0.067 0.000 3.118 158 D HA 0.147 4.786 4.640 -0.001 0.000 0.286 158 D C -2.149 174.097 176.300 -0.090 0.000 1.255 158 D CA -0.864 53.121 54.000 -0.025 0.000 0.748 158 D CB 0.818 41.574 40.800 -0.073 0.000 1.332 158 D HN 0.071 nan 8.370 nan 0.000 0.575 159 P HA -0.194 nan 4.420 nan 0.000 0.222 159 P C 1.415 178.635 177.300 -0.133 0.000 1.142 159 P CA 0.866 63.852 63.100 -0.190 0.000 0.788 159 P CB 0.119 31.684 31.700 -0.225 0.000 0.767 160 S N 0.364 115.989 115.700 -0.125 0.000 2.440 160 S HA -0.150 4.319 4.470 -0.001 0.000 0.238 160 S C 2.173 176.661 174.600 -0.186 0.000 1.010 160 S CA 1.102 59.228 58.200 -0.122 0.000 0.972 160 S CB -1.261 61.881 63.200 -0.097 0.000 0.774 160 S HN 0.181 nan 8.310 nan 0.000 0.501 161 A N 0.617 123.254 122.820 -0.305 0.000 2.032 161 A HA 0.034 4.353 4.320 -0.001 0.000 0.221 161 A C 1.751 179.038 177.584 -0.496 0.000 1.165 161 A CA 1.523 53.295 52.037 -0.442 0.000 0.645 161 A CB -0.951 17.669 19.000 -0.633 0.000 0.807 161 A HN 0.639 nan 8.150 nan 0.000 0.453 162 F N 0.025 119.820 119.950 -0.259 0.000 2.473 162 F HA 0.007 4.533 4.527 -0.001 0.000 0.294 162 F C 1.887 177.483 175.800 -0.339 0.000 1.103 162 F CA 0.473 58.292 58.000 -0.300 0.000 1.442 162 F CB -0.305 38.507 39.000 -0.312 0.000 1.097 162 F HN 0.144 nan 8.300 nan 0.000 0.547 163 D N 0.705 121.041 120.400 -0.107 0.000 2.192 163 D HA -0.289 4.350 4.640 -0.001 0.000 0.189 163 D C 1.974 178.190 176.300 -0.140 0.000 1.007 163 D CA 1.902 55.821 54.000 -0.136 0.000 0.859 163 D CB -0.583 40.155 40.800 -0.104 0.000 0.936 163 D HN 0.278 nan 8.370 nan 0.000 0.447 164 D N 0.653 120.986 120.400 -0.112 0.000 2.120 164 D HA -0.163 4.476 4.640 -0.001 0.000 0.191 164 D C 2.380 178.629 176.300 -0.085 0.000 0.994 164 D CA 0.921 54.871 54.000 -0.083 0.000 0.838 164 D CB -0.354 40.409 40.800 -0.062 0.000 0.976 164 D HN 0.278 nan 8.370 nan 0.000 0.447 165 I N 0.385 120.908 120.570 -0.078 0.000 2.315 165 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 165 I C 2.589 178.606 176.117 -0.167 0.000 1.125 165 I CA 1.148 62.415 61.300 -0.054 0.000 1.392 165 I CB -0.078 37.931 38.000 0.014 0.000 1.065 165 I HN -0.022 nan 8.210 nan 0.000 0.424 166 R N -0.071 120.222 120.500 -0.346 0.000 2.120 166 R HA -0.204 4.135 4.340 -0.001 0.000 0.234 166 R C 2.270 178.432 176.300 -0.230 0.000 1.123 166 R CA 1.714 57.527 56.100 -0.478 0.000 0.975 166 R CB -0.158 29.760 30.300 -0.636 0.000 0.866 166 R HN 0.461 nan 8.270 nan 0.000 0.446 167 Q N 0.225 119.933 119.800 -0.154 0.000 2.134 167 Q HA 0.040 4.379 4.340 -0.001 0.000 0.195 167 Q C 0.730 176.696 176.000 -0.057 0.000 0.958 167 Q CA 1.409 57.157 55.803 -0.092 0.000 0.840 167 Q CB 0.305 28.997 28.738 -0.077 0.000 0.918 167 Q HN 0.298 nan 8.270 nan 0.000 0.467 168 N N 0.111 118.785 118.700 -0.044 0.000 2.276 168 N HA 0.212 4.951 4.740 -0.001 0.000 0.212 168 N C 0.310 175.822 175.510 0.004 0.000 1.127 168 N CA 0.097 53.135 53.050 -0.019 0.000 0.834 168 N CB 0.532 39.011 38.487 -0.013 0.000 1.014 168 N HN 0.318 nan 8.380 nan 0.000 0.491 169 G N 1.838 110.642 108.800 0.007 0.000 2.591 169 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.278 169 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.278 169 G C -0.803 174.183 174.900 0.143 0.000 1.293 169 G CA 0.091 45.226 45.100 0.059 0.000 0.930 169 G HN 0.424 nan 8.290 nan 0.000 0.562 170 Y N 0.561 120.869 120.300 0.013 0.000 2.362 170 Y HA 0.480 5.029 4.550 -0.001 0.000 0.326 170 Y C 0.765 176.677 175.900 0.020 0.000 1.083 170 Y CA 0.241 58.354 58.100 0.022 0.000 1.073 170 Y CB 1.042 39.527 38.460 0.041 0.000 1.211 170 Y HN 0.959 nan 8.280 nan 0.000 0.433 171 E N 1.986 121.801 120.200 -0.642 0.000 3.668 171 E HA -0.339 4.010 4.350 -0.001 0.000 0.448 171 E C 0.752 177.210 176.600 -0.237 0.000 1.659 171 E CA 2.242 58.335 56.400 -0.511 0.000 1.600 171 E CB -0.529 28.722 29.700 -0.749 0.000 1.422 171 E HN 0.939 nan 8.360 nan 0.000 0.389 172 D N 0.885 121.176 120.400 -0.183 0.000 2.328 172 D HA 0.047 4.686 4.640 -0.001 0.000 0.221 172 D C 0.903 177.216 176.300 0.021 0.000 1.072 172 D CA 0.347 54.314 54.000 -0.055 0.000 0.850 172 D CB -0.450 40.327 40.800 -0.038 0.000 0.922 172 D HN 0.152 nan 8.370 nan 0.000 0.516 173 V N -1.223 118.733 119.914 0.070 0.000 2.644 173 V HA 0.424 4.543 4.120 -0.001 0.000 0.295 173 V C -0.565 175.582 176.094 0.089 0.000 1.053 173 V CA -0.937 61.438 62.300 0.125 0.000 0.987 173 V CB 1.809 33.777 31.823 0.241 0.000 1.006 173 V HN -0.164 nan 8.190 nan 0.000 0.472 174 D N 3.591 124.024 120.400 0.055 0.000 2.412 174 D HA 0.325 4.965 4.640 -0.001 0.000 0.224 174 D C -0.034 176.283 176.300 0.027 0.000 1.093 174 D CA -0.399 53.621 54.000 0.034 0.000 0.850 174 D CB 0.674 41.481 40.800 0.011 0.000 1.046 174 D HN 0.639 nan 8.370 nan 0.000 0.507 175 I N 5.439 126.042 120.570 0.055 0.000 2.270 175 I HA 0.007 4.176 4.170 -0.001 0.000 0.300 175 I C 1.412 177.558 176.117 0.048 0.000 1.186 175 I CA -0.105 61.237 61.300 0.069 0.000 1.431 175 I CB 0.340 38.418 38.000 0.130 0.000 1.485 175 I HN 0.435 nan 8.210 nan 0.000 0.650 176 M N 3.502 123.106 119.600 0.006 0.000 2.358 176 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 176 M C 0.967 177.284 176.300 0.027 0.000 1.064 176 M CA 1.435 56.737 55.300 0.004 0.000 1.093 176 M CB -0.139 32.442 32.600 -0.032 0.000 1.401 176 M HN 0.424 nan 8.290 nan 0.000 0.440 177 R N -0.584 119.941 120.500 0.043 0.000 2.604 177 R HA 0.308 4.648 4.340 -0.001 0.000 0.261 177 R C -2.117 174.249 176.300 0.110 0.000 1.080 177 R CA -0.524 55.615 56.100 0.066 0.000 0.917 177 R CB 1.315 31.637 30.300 0.036 0.000 1.252 177 R HN 0.008 nan 8.270 nan 0.000 0.456 178 F N 3.500 123.427 119.950 -0.040 0.000 2.706 178 F HA 0.313 4.839 4.527 -0.001 0.000 0.365 178 F C -0.903 174.843 175.800 -0.089 0.000 1.469 178 F CA -0.553 57.401 58.000 -0.076 0.000 1.110 178 F CB 0.705 39.649 39.000 -0.093 0.000 1.893 178 F HN 0.426 nan 8.300 nan 0.000 0.573 179 E N 3.236 123.482 120.200 0.077 0.000 2.383 179 E HA 0.339 4.689 4.350 -0.001 0.000 0.264 179 E C -0.328 176.295 176.600 0.039 0.000 1.050 179 E CA -0.165 56.278 56.400 0.072 0.000 0.896 179 E CB 2.554 32.279 29.700 0.041 0.000 0.982 179 E HN 0.609 nan 8.360 nan 0.000 0.424 180 I N 1.256 121.860 120.570 0.057 0.000 2.563 180 I HA 0.121 4.290 4.170 -0.001 0.000 0.285 180 I C 0.061 176.219 176.117 0.069 0.000 1.123 180 I CA -0.174 61.144 61.300 0.029 0.000 1.059 180 I CB 1.324 39.269 38.000 -0.091 0.000 1.229 180 I HN 0.594 nan 8.210 nan 0.000 0.442 181 T N 1.964 116.608 114.554 0.150 0.000 2.990 181 T HA 0.343 4.693 4.350 -0.001 0.000 0.296 181 T C 1.105 175.918 174.700 0.188 0.000 1.189 181 T CA 0.330 62.511 62.100 0.135 0.000 0.938 181 T CB 0.792 69.735 68.868 0.125 0.000 1.994 181 T HN 0.510 nan 8.240 nan 0.000 0.584 182 S N -0.054 115.706 115.700 0.100 0.000 2.387 182 S HA 0.009 4.478 4.470 -0.001 0.000 0.226 182 S C 1.462 176.050 174.600 -0.021 0.000 1.026 182 S CA 1.031 59.218 58.200 -0.022 0.000 0.972 182 S CB -0.488 62.550 63.200 -0.270 0.000 0.814 182 S HN 0.818 nan 8.310 nan 0.000 0.477 183 H N -0.667 118.507 119.070 0.174 0.000 3.360 183 H HA 0.385 4.940 4.556 -0.001 0.000 0.262 183 H C 0.108 175.442 175.328 0.011 0.000 1.149 183 H CA -0.239 55.794 56.048 -0.025 0.000 1.181 183 H CB 0.951 30.635 29.762 -0.129 0.000 1.564 183 H HN 0.231 nan 8.280 nan 0.000 0.565 184 E N 0.339 120.771 120.200 0.387 0.000 2.355 184 E HA 0.521 4.870 4.350 -0.001 0.000 0.261 184 E C -1.285 175.652 176.600 0.562 0.000 0.943 184 E CA -1.035 55.622 56.400 0.429 0.000 0.806 184 E CB 3.201 33.079 29.700 0.298 0.000 1.286 184 E HN 0.053 nan 8.360 nan 0.000 0.424 185 C N 1.420 121.010 119.300 0.484 0.000 3.006 185 C HA 0.551 5.010 4.460 -0.001 0.000 0.359 185 C C -1.863 173.188 174.990 0.103 0.000 1.103 185 C CA -0.448 58.724 59.018 0.256 0.000 1.286 185 C CB 0.247 28.164 27.740 0.295 0.000 1.694 185 C HN 0.680 nan 8.230 nan 0.000 0.511 186 L N 6.614 127.798 121.223 -0.066 0.000 2.406 186 L HA 0.651 4.991 4.340 -0.001 0.000 0.270 186 L C -0.871 175.856 176.870 -0.239 0.000 0.982 186 L CA -0.400 54.391 54.840 -0.082 0.000 0.843 186 L CB 1.278 43.330 42.059 -0.012 0.000 1.225 186 L HN 0.689 nan 8.230 nan 0.000 0.412 187 I N 3.315 123.722 120.570 -0.272 0.000 2.493 187 I HA 0.421 4.590 4.170 -0.001 0.000 0.298 187 I C -0.392 175.632 176.117 -0.156 0.000 0.998 187 I CA -0.532 60.548 61.300 -0.367 0.000 1.137 187 I CB 2.245 39.936 38.000 -0.516 0.000 1.310 187 I HN 0.521 nan 8.210 nan 0.000 0.445 188 E N 6.101 126.226 120.200 -0.125 0.000 2.241 188 E HA 0.604 4.953 4.350 -0.001 0.000 0.263 188 E C -1.497 175.000 176.600 -0.171 0.000 0.882 188 E CA -0.500 55.796 56.400 -0.173 0.000 0.769 188 E CB 2.131 31.776 29.700 -0.092 0.000 1.185 188 E HN 0.449 nan 8.360 nan 0.000 0.415 189 I N 2.457 122.879 120.570 -0.247 0.000 2.498 189 I HA 0.482 4.651 4.170 -0.001 0.000 0.290 189 I C 0.292 176.284 176.117 -0.208 0.000 1.032 189 I CA -0.894 60.311 61.300 -0.158 0.000 1.073 189 I CB 2.174 40.122 38.000 -0.088 0.000 1.251 189 I HN 0.489 nan 8.210 nan 0.000 0.426 190 G N 5.880 114.593 108.800 -0.144 0.000 2.400 190 G HA2 0.767 4.727 3.960 -0.001 0.000 0.333 190 G HA3 0.767 4.727 3.960 -0.001 0.000 0.333 190 G C -1.302 173.552 174.900 -0.076 0.000 1.143 190 G CA -0.372 44.635 45.100 -0.155 0.000 0.914 190 G HN 0.291 nan 8.290 nan 0.000 0.480 191 L N 1.548 122.720 121.223 -0.085 0.000 2.408 191 L HA 0.472 4.811 4.340 -0.001 0.000 0.268 191 L C -0.364 176.514 176.870 0.013 0.000 0.986 191 L CA -0.647 54.190 54.840 -0.006 0.000 0.820 191 L CB 2.309 44.358 42.059 -0.016 0.000 1.303 191 L HN 0.508 nan 8.230 nan 0.000 0.411 192 D N 0.000 120.470 120.400 0.117 0.000 6.856 192 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 192 D CA 0.000 54.082 54.000 0.136 0.000 0.868 192 D CB 0.000 40.851 40.800 0.085 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683