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_E 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 0.000 174.721 174.700 0.035 0.000 1.109 7 T CA 0.000 62.119 62.100 0.031 0.000 1.349 7 T CB 0.000 68.884 68.868 0.026 0.000 0.612 8 D N 3.084 123.512 120.400 0.045 0.000 2.477 8 D HA 0.360 5.000 4.640 -0.001 0.000 0.239 8 D C -1.315 175.021 176.300 0.060 0.000 1.102 8 D CA -2.268 51.762 54.000 0.051 0.000 0.901 8 D CB 1.727 42.562 40.800 0.059 0.000 1.026 8 D HN 0.290 nan 8.370 nan 0.000 0.515 9 P HA -0.091 nan 4.420 nan 0.000 0.226 9 P C 0.977 178.323 177.300 0.077 0.000 1.146 9 P CA 0.843 63.966 63.100 0.039 0.000 0.773 9 P CB 0.575 32.274 31.700 -0.001 0.000 0.772 10 T N -0.534 114.084 114.554 0.106 0.000 3.004 10 T HA 0.121 4.471 4.350 -0.001 0.000 0.243 10 T C 1.893 176.744 174.700 0.251 0.000 1.020 10 T CA 0.211 62.429 62.100 0.198 0.000 1.145 10 T CB -0.573 68.373 68.868 0.129 0.000 0.876 10 T HN -0.002 nan 8.240 nan 0.000 0.449 11 L N 1.323 122.627 121.223 0.135 0.000 1.989 11 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 11 L C 2.884 179.842 176.870 0.145 0.000 1.071 11 L CA 1.457 56.362 54.840 0.109 0.000 0.749 11 L CB -0.595 41.494 42.059 0.050 0.000 0.890 11 L HN 0.242 nan 8.230 nan 0.000 0.431 12 E N -0.592 119.689 120.200 0.135 0.000 2.108 12 E HA -0.313 4.037 4.350 -0.001 0.000 0.203 12 E C 1.800 178.514 176.600 0.190 0.000 1.022 12 E CA 1.814 58.291 56.400 0.129 0.000 0.823 12 E CB -0.486 29.282 29.700 0.113 0.000 0.744 12 E HN 0.593 nan 8.360 nan 0.000 0.456 13 W N 0.550 121.856 121.300 0.010 0.000 2.465 13 W HA -0.113 4.547 4.660 -0.001 0.000 0.268 13 W C 2.008 178.485 176.519 -0.069 0.000 1.242 13 W CA 0.660 57.992 57.345 -0.022 0.000 1.248 13 W CB -0.656 28.767 29.460 -0.061 0.000 1.118 13 W HN 0.055 nan 8.180 nan 0.000 0.587 14 F N -0.069 119.700 119.950 -0.303 0.000 2.219 14 F HA -0.085 4.442 4.527 -0.000 0.000 0.294 14 F C 2.120 177.736 175.800 -0.307 0.000 1.086 14 F CA 1.351 58.971 58.000 -0.633 0.000 1.330 14 F CB -0.469 38.309 39.000 -0.371 0.000 1.047 14 F HN -0.326 nan 8.300 nan 0.000 0.495 15 L N 0.489 121.607 121.223 -0.174 0.000 1.997 15 L HA -0.277 4.062 4.340 -0.001 0.000 0.216 15 L C 2.423 179.152 176.870 -0.236 0.000 1.074 15 L CA 2.147 56.868 54.840 -0.199 0.000 0.763 15 L CB -1.996 40.041 42.059 -0.037 0.000 0.890 15 L HN 0.385 nan 8.230 nan 0.000 0.434 16 S N -1.292 114.351 115.700 -0.095 0.000 2.951 16 S HA -0.170 4.300 4.470 -0.001 0.000 0.246 16 S C 0.712 175.279 174.600 -0.055 0.000 0.999 16 S CA 0.838 59.021 58.200 -0.028 0.000 1.051 16 S CB -0.744 62.530 63.200 0.123 0.000 0.815 16 S HN 0.594 nan 8.310 nan 0.000 0.540 17 H N -1.784 116.976 119.070 -0.517 0.000 3.474 17 H HA 0.416 4.971 4.556 -0.000 0.000 0.259 17 H C -0.333 174.583 175.328 -0.687 0.000 1.164 17 H CA -0.545 55.140 56.048 -0.606 0.000 1.078 17 H CB 0.250 29.539 29.762 -0.789 0.000 1.957 17 H HN 0.467 nan 8.280 nan 0.000 0.765 18 C N -0.236 118.722 119.300 -0.569 0.000 3.318 18 C HA 0.484 4.944 4.460 -0.001 0.000 0.329 18 C C -0.799 173.843 174.990 -0.580 0.000 1.449 18 C CA -0.847 57.875 59.018 -0.493 0.000 1.397 18 C CB 1.938 29.454 27.740 -0.372 0.000 1.810 18 C HN 0.458 nan 8.230 nan 0.000 0.449 19 H N 0.827 119.823 119.070 -0.122 0.000 2.589 19 H HA 0.494 5.050 4.556 -0.000 0.000 0.335 19 H C -1.217 173.930 175.328 -0.302 0.000 1.019 19 H CA -0.210 55.719 56.048 -0.197 0.000 1.213 19 H CB 1.281 30.944 29.762 -0.165 0.000 1.472 19 H HN 0.368 nan 8.280 nan 0.000 0.508 20 I N 3.493 123.936 120.570 -0.212 0.000 2.365 20 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 20 I C 0.368 176.281 176.117 -0.340 0.000 1.004 20 I CA -0.128 61.078 61.300 -0.157 0.000 1.311 20 I CB 0.439 38.416 38.000 -0.039 0.000 1.401 20 I HN 0.489 nan 8.210 nan 0.000 0.491 21 H N 3.535 122.650 119.070 0.074 0.000 2.731 21 H HA 0.610 5.165 4.556 -0.001 0.000 0.368 21 H C -0.752 174.482 175.328 -0.157 0.000 1.168 21 H CA -1.079 54.905 56.048 -0.107 0.000 1.181 21 H CB 1.607 31.202 29.762 -0.279 0.000 1.743 21 H HN 0.391 nan 8.280 nan 0.000 0.547 22 K N 2.086 122.409 120.400 -0.128 0.000 2.265 22 K HA 0.292 4.611 4.320 -0.001 0.000 0.267 22 K C -1.364 175.097 176.600 -0.231 0.000 0.994 22 K CA -0.551 55.684 56.287 -0.087 0.000 0.860 22 K CB 1.190 33.675 32.500 -0.025 0.000 1.099 22 K HN 0.480 nan 8.250 nan 0.000 0.448 23 Y N 3.011 123.345 120.300 0.057 0.000 2.356 23 Y HA 0.244 4.794 4.550 -0.001 0.000 0.334 23 Y C -2.153 173.757 175.900 0.017 0.000 0.958 23 Y CA -2.617 55.501 58.100 0.031 0.000 1.196 23 Y CB 0.895 39.362 38.460 0.012 0.000 1.137 23 Y HN 0.452 nan 8.280 nan 0.000 0.485 24 P HA -0.072 nan 4.420 nan 0.000 0.268 24 P C 0.150 177.501 177.300 0.085 0.000 1.208 24 P CA 0.021 63.171 63.100 0.083 0.000 0.777 24 P CB 0.712 32.446 31.700 0.056 0.000 0.875 25 S N 2.574 118.306 115.700 0.052 0.000 2.558 25 S HA 0.000 4.470 4.470 -0.001 0.000 0.291 25 S C 0.297 174.911 174.600 0.024 0.000 1.306 25 S CA -0.005 58.214 58.200 0.032 0.000 1.056 25 S CB -0.537 62.674 63.200 0.019 0.000 0.836 25 S HN 0.582 nan 8.310 nan 0.000 0.504 26 K N 0.663 121.062 120.400 -0.001 0.000 3.125 26 K HA -0.157 4.163 4.320 -0.001 0.000 0.268 26 K C -0.408 176.202 176.600 0.017 0.000 1.078 26 K CA 1.152 57.431 56.287 -0.012 0.000 0.775 26 K CB -3.014 29.489 32.500 0.004 0.000 1.253 26 K HN 0.627 nan 8.250 nan 0.000 0.486 27 S N -0.280 115.440 115.700 0.032 0.000 2.552 27 S HA 0.480 4.950 4.470 -0.001 0.000 0.314 27 S C -0.176 174.441 174.600 0.029 0.000 1.099 27 S CA -0.215 58.037 58.200 0.087 0.000 1.070 27 S CB 1.698 64.990 63.200 0.154 0.000 0.998 27 S HN 0.235 nan 8.310 nan 0.000 0.474 28 T N 4.713 119.287 114.554 0.033 0.000 2.860 28 T HA 0.342 4.692 4.350 -0.001 0.000 0.299 28 T C 0.859 175.452 174.700 -0.179 0.000 1.045 28 T CA -0.142 61.922 62.100 -0.060 0.000 1.071 28 T CB 0.736 69.656 68.868 0.087 0.000 0.985 28 T HN 0.585 nan 8.240 nan 0.000 0.537 29 L N 1.352 122.357 121.223 -0.363 0.000 2.541 29 L HA 0.472 4.812 4.340 -0.001 0.000 0.187 29 L C 0.332 176.923 176.870 -0.465 0.000 1.098 29 L CA 0.567 55.097 54.840 -0.516 0.000 0.846 29 L CB 0.105 41.693 42.059 -0.786 0.000 1.151 29 L HN 0.528 nan 8.230 nan 0.000 0.492 30 I N 0.195 120.520 120.570 -0.409 0.000 2.339 30 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 30 I C -0.508 175.526 176.117 -0.138 0.000 0.994 30 I CA -0.666 60.480 61.300 -0.257 0.000 1.191 30 I CB 1.004 38.913 38.000 -0.152 0.000 1.343 30 I HN 0.140 nan 8.210 nan 0.000 0.458 31 H N 5.296 124.426 119.070 0.100 0.000 2.482 31 H HA 0.318 4.874 4.556 -0.000 0.000 0.344 31 H C -0.306 174.978 175.328 -0.074 0.000 1.151 31 H CA -0.598 55.455 56.048 0.008 0.000 1.300 31 H CB 0.930 30.658 29.762 -0.057 0.000 1.494 31 H HN 0.528 nan 8.280 nan 0.000 0.542 32 Q N -0.182 119.515 119.800 -0.171 0.000 2.421 32 Q HA 0.161 4.500 4.340 -0.001 0.000 0.255 32 Q C 1.040 176.988 176.000 -0.087 0.000 1.013 32 Q CA 0.561 56.277 55.803 -0.145 0.000 0.895 32 Q CB 0.598 29.133 28.738 -0.338 0.000 1.271 32 Q HN 1.018 nan 8.270 nan 0.000 0.460 33 G N 1.124 109.895 108.800 -0.048 0.000 2.322 33 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.264 33 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.264 33 G C 0.008 174.897 174.900 -0.019 0.000 0.992 33 G CA 0.586 45.662 45.100 -0.039 0.000 0.624 33 G HN 0.678 nan 8.290 nan 0.000 0.543 34 E N 0.990 121.192 120.200 0.004 0.000 2.708 34 E HA 0.074 4.424 4.350 -0.001 0.000 0.260 34 E C 0.629 177.229 176.600 0.001 0.000 0.937 34 E CA 0.405 56.819 56.400 0.024 0.000 0.953 34 E CB 0.322 30.067 29.700 0.075 0.000 0.915 34 E HN 0.370 nan 8.360 nan 0.000 0.487 35 K N 2.320 122.713 120.400 -0.011 0.000 2.315 35 K HA 0.060 4.380 4.320 -0.001 0.000 0.281 35 K C -0.552 176.008 176.600 -0.067 0.000 1.086 35 K CA -0.269 55.997 56.287 -0.034 0.000 1.042 35 K CB 0.206 32.688 32.500 -0.030 0.000 0.949 35 K HN 0.500 nan 8.250 nan 0.000 0.450 36 A N 5.223 127.981 122.820 -0.103 0.000 2.505 36 A HA 0.042 4.362 4.320 -0.001 0.000 0.271 36 A C -0.738 176.624 177.584 -0.369 0.000 1.112 36 A CA 0.246 52.160 52.037 -0.205 0.000 0.781 36 A CB -0.045 18.825 19.000 -0.216 0.000 1.059 36 A HN 0.789 nan 8.150 nan 0.000 0.508 37 E N 1.993 121.971 120.200 -0.369 0.000 2.302 37 E HA 0.532 4.882 4.350 -0.001 0.000 0.263 37 E C -0.690 175.713 176.600 -0.328 0.000 0.897 37 E CA 0.123 56.262 56.400 -0.435 0.000 0.809 37 E CB 1.678 31.288 29.700 -0.151 0.000 1.270 37 E HN 1.277 nan 8.360 nan 0.000 0.410 38 T N 0.756 115.111 114.554 -0.332 0.000 0.542 38 T HA -0.051 4.299 4.350 -0.001 0.000 0.774 38 T C -0.620 174.054 174.700 -0.043 0.000 0.992 38 T CA -0.529 61.645 62.100 0.122 0.000 4.076 38 T CB -0.499 68.218 68.868 -0.251 0.000 2.302 38 T HN 1.294 nan 8.240 nan 0.000 0.398 39 L N 2.055 123.421 121.223 0.239 0.000 1.999 39 L HA 0.124 4.463 4.340 -0.001 0.000 0.700 39 L C -0.804 175.977 176.870 -0.148 0.000 1.117 39 L CA 0.561 55.497 54.840 0.160 0.000 1.418 39 L CB -1.613 40.488 42.059 0.071 0.000 2.216 39 L HN 1.007 nan 8.230 nan 0.000 0.996 40 Y N 2.309 122.761 120.300 0.254 0.000 2.630 40 Y HA 0.747 5.297 4.550 -0.001 0.000 0.337 40 Y C -0.391 175.697 175.900 0.313 0.000 1.051 40 Y CA -0.831 57.421 58.100 0.253 0.000 1.121 40 Y CB 1.709 40.259 38.460 0.149 0.000 1.299 40 Y HN 0.305 nan 8.280 nan 0.000 0.498 41 Y N 1.606 122.054 120.300 0.248 0.000 2.330 41 Y HA 0.495 5.045 4.550 -0.001 0.000 0.324 41 Y C -1.304 174.595 175.900 -0.001 0.000 1.093 41 Y CA -1.231 56.854 58.100 -0.025 0.000 1.103 41 Y CB 0.830 39.235 38.460 -0.091 0.000 1.183 41 Y HN 0.531 nan 8.280 nan 0.000 0.433 42 I N 7.551 127.795 120.570 -0.543 0.000 2.576 42 I HA 0.003 4.172 4.170 -0.001 0.000 0.288 42 I C 0.705 176.520 176.117 -0.503 0.000 1.126 42 I CA 0.100 61.168 61.300 -0.386 0.000 1.362 42 I CB 0.613 38.429 38.000 -0.306 0.000 1.419 42 I HN 0.615 nan 8.210 nan 0.000 0.533 43 V N 5.785 125.611 119.914 -0.148 0.000 2.591 43 V HA -0.021 4.099 4.120 -0.001 0.000 0.249 43 V C 0.847 176.924 176.094 -0.028 0.000 1.053 43 V CA 1.401 63.695 62.300 -0.010 0.000 1.068 43 V CB -0.431 31.463 31.823 0.119 0.000 0.689 43 V HN 0.777 nan 8.190 nan 0.000 0.462 44 K N -1.964 118.416 120.400 -0.033 0.000 2.597 44 K HA 0.500 4.819 4.320 -0.001 0.000 0.282 44 K C -0.202 176.387 176.600 -0.018 0.000 0.975 44 K CA 0.136 56.411 56.287 -0.020 0.000 0.867 44 K CB 1.823 34.330 32.500 0.012 0.000 1.465 44 K HN 0.307 nan 8.250 nan 0.000 0.417 45 G N 0.721 109.511 108.800 -0.017 0.000 2.725 45 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.220 45 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.220 45 G C -1.000 173.886 174.900 -0.023 0.000 1.357 45 G CA -0.187 44.907 45.100 -0.009 0.000 0.866 45 G HN 1.191 nan 8.290 nan 0.000 0.548 46 S N -1.546 114.148 115.700 -0.010 0.000 2.570 46 S HA 0.939 5.409 4.470 -0.001 0.000 0.286 46 S C -0.094 174.501 174.600 -0.007 0.000 1.099 46 S CA 0.341 58.541 58.200 -0.000 0.000 0.913 46 S CB 2.073 65.291 63.200 0.031 0.000 1.085 46 S HN 2.401 nan 8.310 nan 0.000 0.480 47 V N -1.887 118.014 119.914 -0.023 0.000 3.156 47 V HA 1.065 5.185 4.120 -0.001 0.000 0.311 47 V C -0.379 175.645 176.094 -0.117 0.000 1.208 47 V CA -0.873 61.373 62.300 -0.089 0.000 1.063 47 V CB 1.064 32.787 31.823 -0.166 0.000 1.098 47 V HN 1.686 nan 8.190 nan 0.000 0.452 48 A N 0.432 123.111 122.820 -0.235 0.000 2.449 48 A HA 0.836 5.156 4.320 -0.001 0.000 0.302 48 A C -1.027 176.331 177.584 -0.377 0.000 1.048 48 A CA -0.616 51.178 52.037 -0.405 0.000 0.708 48 A CB 2.009 20.727 19.000 -0.470 0.000 1.274 48 A HN 1.480 nan 8.150 nan 0.000 0.410 49 V N 3.713 123.399 119.914 -0.380 0.000 2.318 49 V HA 0.368 4.487 4.120 -0.001 0.000 0.271 49 V C -0.578 175.323 176.094 -0.322 0.000 1.030 49 V CA -0.475 61.649 62.300 -0.294 0.000 0.844 49 V CB 0.501 32.212 31.823 -0.188 0.000 1.015 49 V HN 0.654 nan 8.190 nan 0.000 0.460 50 L N 6.601 127.565 121.223 -0.431 0.000 2.331 50 L HA 0.752 5.091 4.340 -0.001 0.000 0.275 50 L C -0.258 176.400 176.870 -0.354 0.000 1.022 50 L CA -0.447 54.091 54.840 -0.504 0.000 0.812 50 L CB 1.494 43.059 42.059 -0.823 0.000 1.257 50 L HN 0.705 nan 8.230 nan 0.000 0.435 51 I N -1.085 119.401 120.570 -0.141 0.000 3.102 51 I HA 0.524 4.693 4.170 -0.001 0.000 0.310 51 I C -0.638 175.565 176.117 0.143 0.000 1.246 51 I CA -0.881 60.515 61.300 0.160 0.000 0.979 51 I CB 1.911 39.994 38.000 0.139 0.000 1.267 51 I HN 0.328 nan 8.210 nan 0.000 0.451 52 K N 2.225 122.764 120.400 0.232 0.000 2.263 52 K HA 0.259 4.579 4.320 -0.001 0.000 0.272 52 K C -0.787 175.866 176.600 0.087 0.000 1.033 52 K CA -0.684 55.692 56.287 0.148 0.000 0.884 52 K CB 0.696 33.299 32.500 0.172 0.000 1.107 52 K HN 0.692 nan 8.250 nan 0.000 0.460 53 D N 2.625 123.059 120.400 0.057 0.000 2.383 53 D HA -0.111 4.528 4.640 -0.001 0.000 0.233 53 D C 1.299 177.621 176.300 0.038 0.000 1.233 53 D CA 0.600 54.625 54.000 0.041 0.000 0.881 53 D CB 0.875 41.694 40.800 0.030 0.000 1.212 53 D HN 0.479 nan 8.370 nan 0.000 0.467 54 E N 1.382 121.599 120.200 0.029 0.000 2.072 54 E HA -0.280 4.070 4.350 -0.001 0.000 0.218 54 E C 1.040 177.654 176.600 0.023 0.000 1.051 54 E CA 1.378 57.792 56.400 0.023 0.000 0.880 54 E CB -0.114 29.596 29.700 0.017 0.000 0.783 54 E HN 0.608 nan 8.360 nan 0.000 0.473 55 E N 0.435 120.648 120.200 0.021 0.000 2.321 55 E HA 0.165 4.514 4.350 -0.001 0.000 0.189 55 E C 0.357 176.972 176.600 0.025 0.000 1.125 55 E CA 0.234 56.647 56.400 0.020 0.000 1.005 55 E CB -0.396 29.314 29.700 0.017 0.000 1.140 55 E HN 0.371 nan 8.360 nan 0.000 0.457 56 G N 1.289 110.108 108.800 0.033 0.000 2.741 56 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.222 56 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.222 56 G C -0.846 174.079 174.900 0.041 0.000 1.364 56 G CA -0.194 44.932 45.100 0.042 0.000 0.866 56 G HN 0.314 nan 8.290 nan 0.000 0.555 57 K N -1.128 119.299 120.400 0.045 0.000 7.140 57 K HA -0.084 4.236 4.320 -0.001 0.000 0.736 57 K C -0.276 176.342 176.600 0.029 0.000 2.402 57 K CA 0.322 56.628 56.287 0.032 0.000 1.819 57 K CB -0.339 32.175 32.500 0.024 0.000 2.719 57 K HN 0.819 nan 8.250 nan 0.000 0.294 58 E N 2.264 122.465 120.200 0.002 0.000 2.265 58 E HA 0.081 4.431 4.350 -0.001 0.000 0.272 58 E C -0.254 176.319 176.600 -0.045 0.000 1.067 58 E CA 0.261 56.635 56.400 -0.043 0.000 0.900 58 E CB 0.662 30.315 29.700 -0.079 0.000 1.017 58 E HN 0.233 nan 8.360 nan 0.000 0.431 59 M N 5.692 125.260 119.600 -0.052 0.000 2.023 59 M HA 0.302 4.782 4.480 -0.001 0.000 0.325 59 M C -1.005 175.244 176.300 -0.086 0.000 0.963 59 M CA -0.482 54.794 55.300 -0.041 0.000 0.928 59 M CB 0.411 33.007 32.600 -0.007 0.000 1.429 59 M HN 0.426 nan 8.290 nan 0.000 0.404 60 I N 5.285 125.794 120.570 -0.102 0.000 2.598 60 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 60 I C 0.705 176.744 176.117 -0.131 0.000 1.140 60 I CA 0.195 61.392 61.300 -0.172 0.000 1.420 60 I CB 0.779 38.667 38.000 -0.187 0.000 1.387 60 I HN 0.853 nan 8.210 nan 0.000 0.553 61 L N 4.364 125.490 121.223 -0.163 0.000 2.515 61 L HA 0.184 4.524 4.340 -0.001 0.000 0.223 61 L C 0.836 177.650 176.870 -0.094 0.000 1.079 61 L CA 0.485 55.267 54.840 -0.095 0.000 0.857 61 L CB 0.323 42.339 42.059 -0.072 0.000 1.050 61 L HN 0.716 nan 8.230 nan 0.000 0.476 62 S N -2.059 113.528 115.700 -0.189 0.000 2.656 62 S HA 0.439 4.909 4.470 -0.001 0.000 0.265 62 S C -2.075 172.339 174.600 -0.310 0.000 1.132 62 S CA -0.421 57.699 58.200 -0.134 0.000 0.819 62 S CB 0.971 64.131 63.200 -0.068 0.000 1.119 62 S HN -0.004 nan 8.310 nan 0.000 0.476 63 Y N 1.636 121.911 120.300 -0.042 0.000 2.541 63 Y HA 0.438 4.988 4.550 -0.001 0.000 0.350 63 Y C -0.452 175.417 175.900 -0.051 0.000 1.075 63 Y CA -0.490 57.579 58.100 -0.052 0.000 1.302 63 Y CB 0.911 39.345 38.460 -0.043 0.000 1.094 63 Y HN 0.481 nan 8.280 nan 0.000 0.579 64 L N 3.849 125.093 121.223 0.034 0.000 2.367 64 L HA 0.336 4.675 4.340 -0.001 0.000 0.275 64 L C -0.187 176.677 176.870 -0.011 0.000 1.129 64 L CA -0.051 54.790 54.840 0.002 0.000 0.839 64 L CB 0.451 42.487 42.059 -0.038 0.000 1.133 64 L HN 0.560 nan 8.230 nan 0.000 0.453 65 N N 1.547 120.229 118.700 -0.029 0.000 2.653 65 N HA 0.191 4.930 4.740 -0.001 0.000 0.294 65 N C -0.757 174.684 175.510 -0.114 0.000 1.305 65 N CA -0.855 52.164 53.050 -0.050 0.000 0.827 65 N CB 0.765 39.237 38.487 -0.026 0.000 1.415 65 N HN 0.479 nan 8.380 nan 0.000 0.546 66 Q N -0.053 119.680 119.800 -0.113 0.000 2.485 66 Q HA 0.103 4.443 4.340 -0.001 0.000 0.348 66 Q C 0.432 176.298 176.000 -0.223 0.000 1.097 66 Q CA 1.476 57.180 55.803 -0.164 0.000 1.079 66 Q CB -0.249 28.436 28.738 -0.089 0.000 1.108 66 Q HN 0.855 nan 8.270 nan 0.000 0.400 67 G N 3.287 111.817 108.800 -0.450 0.000 2.203 67 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.231 67 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.231 67 G C -1.019 173.572 174.900 -0.516 0.000 1.058 67 G CA -0.020 44.793 45.100 -0.478 0.000 0.781 67 G HN 0.680 nan 8.290 nan 0.000 0.496 68 D N -0.718 119.241 120.400 -0.735 0.000 2.619 68 D HA 0.657 5.297 4.640 -0.001 0.000 0.241 68 D C -0.008 176.040 176.300 -0.420 0.000 1.087 68 D CA -0.321 53.444 54.000 -0.392 0.000 0.851 68 D CB 1.152 41.848 40.800 -0.173 0.000 1.474 68 D HN 0.034 nan 8.370 nan 0.000 0.478 69 F N 1.010 121.020 119.950 0.101 0.000 2.399 69 F HA 0.426 4.953 4.527 -0.001 0.000 0.334 69 F C 0.517 176.399 175.800 0.137 0.000 1.097 69 F CA -0.902 57.201 58.000 0.172 0.000 1.076 69 F CB 1.112 40.201 39.000 0.148 0.000 1.162 69 F HN -0.001 nan 8.300 nan 0.000 0.495 70 I N 1.904 122.712 120.570 0.396 0.000 2.377 70 I HA 0.370 4.540 4.170 -0.001 0.000 0.293 70 I C 0.818 177.186 176.117 0.418 0.000 0.987 70 I CA -0.936 60.548 61.300 0.308 0.000 1.185 70 I CB 0.581 38.653 38.000 0.118 0.000 1.341 70 I HN 0.837 nan 8.210 nan 0.000 0.455 71 G N 5.223 114.188 108.800 0.275 0.000 2.246 71 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.273 71 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.273 71 G C 0.822 175.916 174.900 0.324 0.000 1.055 71 G CA 0.459 45.723 45.100 0.274 0.000 0.851 71 G HN 0.833 nan 8.290 nan 0.000 0.500 72 E N -0.372 119.971 120.200 0.238 0.000 2.409 72 E HA -0.050 4.300 4.350 -0.001 0.000 0.198 72 E C 2.214 178.969 176.600 0.259 0.000 1.024 72 E CA 0.975 57.460 56.400 0.142 0.000 0.861 72 E CB -0.263 29.469 29.700 0.054 0.000 0.788 72 E HN 0.526 nan 8.360 nan 0.000 0.521 73 L N 1.102 122.486 121.223 0.269 0.000 2.131 73 L HA 0.001 4.341 4.340 -0.001 0.000 0.210 73 L C 2.571 179.650 176.870 0.348 0.000 1.092 73 L CA 1.887 56.898 54.840 0.285 0.000 0.759 73 L CB -0.756 41.408 42.059 0.176 0.000 0.903 73 L HN 0.288 nan 8.230 nan 0.000 0.435 74 G N -1.138 107.846 108.800 0.306 0.000 2.623 74 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.214 74 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.214 74 G C 1.538 176.671 174.900 0.388 0.000 1.138 74 G CA 0.025 45.269 45.100 0.239 0.000 0.794 74 G HN 0.239 nan 8.290 nan 0.000 0.535 75 L N 0.160 121.708 121.223 0.541 0.000 2.197 75 L HA -0.040 4.300 4.340 -0.001 0.000 0.215 75 L C 1.866 178.516 176.870 -0.367 0.000 1.095 75 L CA 1.649 56.411 54.840 -0.129 0.000 0.764 75 L CB -0.416 41.044 42.059 -0.999 0.000 0.897 75 L HN 0.305 nan 8.230 nan 0.000 0.436 76 F N -1.915 118.117 119.950 0.137 0.000 2.653 76 F HA 0.239 4.766 4.527 -0.001 0.000 0.288 76 F C 1.521 177.371 175.800 0.083 0.000 1.121 76 F CA -0.456 57.597 58.000 0.088 0.000 1.384 76 F CB -0.497 38.536 39.000 0.055 0.000 1.115 76 F HN -0.124 nan 8.300 nan 0.000 0.599 77 E N 2.466 122.845 120.200 0.297 0.000 2.676 77 E HA -0.053 4.297 4.350 -0.001 0.000 0.318 77 E C -0.238 176.427 176.600 0.109 0.000 1.514 77 E CA 0.004 56.508 56.400 0.173 0.000 1.667 77 E CB -0.647 29.142 29.700 0.148 0.000 1.336 77 E HN 0.401 nan 8.360 nan 0.000 0.492 78 E N 1.048 121.312 120.200 0.107 0.000 3.490 78 E HA -0.093 4.256 4.350 -0.001 0.000 0.232 78 E C 0.380 177.002 176.600 0.036 0.000 0.943 78 E CA 0.681 57.122 56.400 0.069 0.000 0.933 78 E CB -0.378 29.361 29.700 0.065 0.000 0.890 78 E HN 0.541 nan 8.360 nan 0.000 0.576 79 G N 3.251 112.052 108.800 0.003 0.000 2.505 79 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.191 79 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.191 79 G C -0.312 174.586 174.900 -0.004 0.000 0.542 79 G CA 0.563 45.652 45.100 -0.019 0.000 0.917 79 G HN 0.623 nan 8.290 nan 0.000 0.336 80 Q N 0.494 120.286 119.800 -0.014 0.000 3.177 80 Q HA 0.639 4.978 4.340 -0.001 0.000 0.339 80 Q C -0.871 175.126 176.000 -0.006 0.000 0.912 80 Q CA -0.901 54.904 55.803 0.003 0.000 0.818 80 Q CB 1.365 30.117 28.738 0.023 0.000 1.448 80 Q HN 0.403 nan 8.270 nan 0.000 0.489 81 E N 1.004 121.206 120.200 0.004 0.000 2.114 81 E HA 0.229 4.578 4.350 -0.001 0.000 0.266 81 E C -1.230 175.377 176.600 0.012 0.000 0.896 81 E CA -0.286 56.114 56.400 0.001 0.000 0.750 81 E CB 0.773 30.472 29.700 -0.001 0.000 1.121 81 E HN 0.194 nan 8.360 nan 0.000 0.413 82 R N 2.452 122.959 120.500 0.012 0.000 2.357 82 R HA 0.057 4.396 4.340 -0.001 0.000 0.330 82 R C -0.086 176.241 176.300 0.045 0.000 1.102 82 R CA 0.077 56.197 56.100 0.034 0.000 0.974 82 R CB 0.007 30.332 30.300 0.042 0.000 1.002 82 R HN 0.483 nan 8.270 nan 0.000 0.463 83 S N 1.416 117.151 115.700 0.057 0.000 2.704 83 S HA 0.239 4.709 4.470 -0.001 0.000 0.241 83 S C 1.143 175.820 174.600 0.129 0.000 1.264 83 S CA -0.256 57.987 58.200 0.073 0.000 1.236 83 S CB 0.468 63.701 63.200 0.055 0.000 0.928 83 S HN 0.551 nan 8.310 nan 0.000 0.492 84 A N 2.194 125.109 122.820 0.159 0.000 3.291 84 A HA 0.325 4.645 4.320 -0.001 0.000 0.157 84 A C 0.460 178.235 177.584 0.318 0.000 0.779 84 A CA 0.652 52.802 52.037 0.188 0.000 1.190 84 A CB -0.886 18.227 19.000 0.189 0.000 0.838 84 A HN 1.095 nan 8.150 nan 0.000 0.524 85 W N -3.181 118.079 121.300 -0.065 0.000 2.781 85 W HA 0.653 5.313 4.660 -0.000 0.000 0.345 85 W C -1.332 175.103 176.519 -0.141 0.000 1.085 85 W CA -1.229 56.060 57.345 -0.093 0.000 1.198 85 W CB 1.198 30.619 29.460 -0.064 0.000 1.423 85 W HN 0.314 nan 8.180 nan 0.000 0.532 86 V N 3.937 123.775 119.914 -0.127 0.000 2.432 86 V HA 0.422 4.541 4.120 -0.001 0.000 0.275 86 V C -0.027 175.869 176.094 -0.330 0.000 1.043 86 V CA -0.652 61.477 62.300 -0.285 0.000 0.925 86 V CB 0.868 32.492 31.823 -0.330 0.000 0.985 86 V HN 0.662 nan 8.190 nan 0.000 0.466 87 R N 4.003 124.297 120.500 -0.343 0.000 2.575 87 R HA 0.686 5.026 4.340 -0.001 0.000 0.293 87 R C -0.071 176.098 176.300 -0.219 0.000 0.983 87 R CA -0.496 55.439 56.100 -0.276 0.000 0.887 87 R CB 1.793 31.930 30.300 -0.272 0.000 1.184 87 R HN 0.807 nan 8.270 nan 0.000 0.445 88 A N 2.822 125.537 122.820 -0.174 0.000 2.615 88 A HA -0.065 4.255 4.320 -0.001 0.000 0.230 88 A C 0.577 178.120 177.584 -0.068 0.000 1.062 88 A CA 0.711 52.687 52.037 -0.102 0.000 0.758 88 A CB 0.346 19.334 19.000 -0.019 0.000 0.995 88 A HN 0.962 nan 8.150 nan 0.000 0.511 89 K N -0.759 119.623 120.400 -0.031 0.000 2.493 89 K HA 0.102 4.422 4.320 -0.001 0.000 0.201 89 K C 0.290 176.898 176.600 0.013 0.000 1.355 89 K CA 0.903 57.191 56.287 0.002 0.000 0.953 89 K CB 0.729 33.261 32.500 0.054 0.000 1.316 89 K HN 0.728 nan 8.250 nan 0.000 0.522 90 T N 0.604 115.166 114.554 0.013 0.000 2.833 90 T HA 0.528 4.878 4.350 -0.001 0.000 0.297 90 T C -0.753 173.962 174.700 0.026 0.000 1.015 90 T CA -0.517 61.592 62.100 0.015 0.000 0.963 90 T CB 1.032 69.905 68.868 0.009 0.000 0.955 90 T HN 0.315 nan 8.240 nan 0.000 0.449 91 A N 4.161 127.001 122.820 0.033 0.000 2.494 91 A HA 0.274 4.594 4.320 -0.001 0.000 0.291 91 A C 0.967 178.585 177.584 0.057 0.000 0.951 91 A CA 0.479 52.546 52.037 0.051 0.000 1.099 91 A CB -1.941 17.082 19.000 0.038 0.000 0.783 91 A HN 1.435 nan 8.150 nan 0.000 0.433 92 C N 1.430 120.784 119.300 0.091 0.000 2.802 92 C HA 0.842 5.301 4.460 -0.001 0.000 0.307 92 C C -0.442 174.641 174.990 0.156 0.000 1.222 92 C CA -1.088 57.984 59.018 0.090 0.000 1.580 92 C CB 1.221 28.992 27.740 0.051 0.000 2.119 92 C HN 0.813 nan 8.230 nan 0.000 0.479 93 E N 0.894 121.166 120.200 0.121 0.000 2.175 93 E HA 0.661 5.011 4.350 -0.001 0.000 0.278 93 E C -0.971 175.735 176.600 0.177 0.000 0.969 93 E CA -0.488 56.002 56.400 0.151 0.000 0.796 93 E CB 1.982 31.737 29.700 0.092 0.000 1.104 93 E HN 0.579 nan 8.360 nan 0.000 0.395 94 V N 1.597 121.684 119.914 0.289 0.000 2.709 94 V HA 0.643 4.763 4.120 -0.001 0.000 0.308 94 V C -0.361 175.937 176.094 0.340 0.000 1.062 94 V CA -0.917 61.566 62.300 0.305 0.000 0.901 94 V CB 1.778 33.811 31.823 0.350 0.000 1.003 94 V HN 0.796 nan 8.190 nan 0.000 0.425 95 A N 3.665 126.673 122.820 0.314 0.000 2.306 95 A HA 0.970 5.289 4.320 -0.001 0.000 0.330 95 A C -0.321 177.456 177.584 0.321 0.000 1.146 95 A CA -0.501 51.697 52.037 0.268 0.000 0.827 95 A CB 1.124 20.258 19.000 0.223 0.000 1.178 95 A HN 1.015 nan 8.150 nan 0.000 0.490 96 E N 0.427 120.763 120.200 0.227 0.000 2.390 96 E HA 0.746 5.096 4.350 -0.001 0.000 0.277 96 E C -1.612 175.044 176.600 0.093 0.000 0.939 96 E CA -0.666 55.817 56.400 0.138 0.000 0.769 96 E CB 1.878 31.615 29.700 0.062 0.000 1.251 96 E HN 0.648 nan 8.360 nan 0.000 0.450 97 I N 1.186 121.796 120.570 0.066 0.000 2.827 97 I HA 0.254 4.424 4.170 -0.001 0.000 0.298 97 I C -0.801 175.383 176.117 0.111 0.000 1.235 97 I CA -0.686 60.662 61.300 0.081 0.000 1.021 97 I CB 2.358 40.393 38.000 0.058 0.000 1.259 97 I HN 0.846 nan 8.210 nan 0.000 0.427 98 S N 5.031 120.804 115.700 0.122 0.000 2.552 98 S HA 0.036 4.505 4.470 -0.001 0.000 0.289 98 S C 0.709 175.439 174.600 0.216 0.000 1.304 98 S CA 0.121 58.407 58.200 0.144 0.000 1.063 98 S CB 0.283 63.547 63.200 0.106 0.000 0.848 98 S HN 0.683 nan 8.310 nan 0.000 0.499 99 Y N 1.867 122.156 120.300 -0.019 0.000 2.651 99 Y HA -0.105 4.445 4.550 -0.001 0.000 0.296 99 Y C 2.385 178.315 175.900 0.049 0.000 1.150 99 Y CA 1.139 59.224 58.100 -0.026 0.000 1.348 99 Y CB 0.011 38.425 38.460 -0.077 0.000 0.983 99 Y HN 0.764 nan 8.280 nan 0.000 0.555 100 K N 0.734 121.245 120.400 0.185 0.000 2.121 100 K HA -0.130 4.190 4.320 -0.001 0.000 0.203 100 K C 2.094 178.763 176.600 0.115 0.000 1.041 100 K CA 0.795 57.157 56.287 0.124 0.000 0.969 100 K CB -0.003 32.551 32.500 0.090 0.000 0.799 100 K HN 0.068 nan 8.250 nan 0.000 0.456 101 K N 0.083 120.553 120.400 0.117 0.000 2.097 101 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 101 K C 1.951 178.623 176.600 0.120 0.000 1.049 101 K CA 1.328 57.672 56.287 0.095 0.000 0.933 101 K CB -0.285 32.255 32.500 0.067 0.000 0.717 101 K HN 0.095 nan 8.250 nan 0.000 0.442 102 F N 1.738 121.693 119.950 0.009 0.000 2.091 102 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 102 F C 1.954 177.730 175.800 -0.040 0.000 1.103 102 F CA 1.679 59.680 58.000 0.002 0.000 1.228 102 F CB -0.025 38.925 39.000 -0.082 0.000 0.984 102 F HN -0.024 nan 8.300 nan 0.000 0.477 103 R N -0.304 120.257 120.500 0.101 0.000 2.193 103 R HA -0.157 4.183 4.340 -0.001 0.000 0.229 103 R C 2.072 178.354 176.300 -0.029 0.000 1.110 103 R CA 1.370 57.476 56.100 0.010 0.000 0.988 103 R CB -0.360 29.965 30.300 0.041 0.000 0.871 103 R HN 0.513 nan 8.270 nan 0.000 0.458 104 Q N 0.129 119.924 119.800 -0.009 0.000 2.163 104 Q HA 0.025 4.364 4.340 -0.001 0.000 0.198 104 Q C 2.184 178.182 176.000 -0.004 0.000 0.954 104 Q CA 0.651 56.459 55.803 0.009 0.000 0.851 104 Q CB 0.159 28.922 28.738 0.041 0.000 0.928 104 Q HN 0.315 nan 8.270 nan 0.000 0.459 105 L N 0.597 121.771 121.223 -0.081 0.000 2.012 105 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 105 L C 2.338 179.155 176.870 -0.089 0.000 1.073 105 L CA 1.211 55.973 54.840 -0.131 0.000 0.748 105 L CB -0.504 41.323 42.059 -0.387 0.000 0.891 105 L HN 0.287 nan 8.230 nan 0.000 0.431 106 I N -0.586 119.824 120.570 -0.266 0.000 2.194 106 I HA -0.333 3.836 4.170 -0.001 0.000 0.246 106 I C 2.727 178.807 176.117 -0.061 0.000 1.093 106 I CA 1.136 62.313 61.300 -0.205 0.000 1.355 106 I CB -0.351 37.508 38.000 -0.236 0.000 1.046 106 I HN 0.403 nan 8.210 nan 0.000 0.413 107 Q N 0.134 119.916 119.800 -0.030 0.000 2.124 107 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 107 Q C 2.415 178.429 176.000 0.024 0.000 0.977 107 Q CA 1.346 57.151 55.803 0.002 0.000 0.850 107 Q CB -0.459 28.286 28.738 0.012 0.000 0.901 107 Q HN 0.436 nan 8.270 nan 0.000 0.429 108 V N 0.959 120.918 119.914 0.075 0.000 2.302 108 V HA -0.058 4.061 4.120 -0.001 0.000 0.243 108 V C 1.026 177.129 176.094 0.016 0.000 1.036 108 V CA 1.256 63.607 62.300 0.086 0.000 1.020 108 V CB -0.115 31.848 31.823 0.232 0.000 0.657 108 V HN 0.300 nan 8.190 nan 0.000 0.453 109 N N 0.214 118.974 118.700 0.101 0.000 2.685 109 N HA 0.212 4.951 4.740 -0.001 0.000 0.252 109 N C -2.495 173.052 175.510 0.062 0.000 1.261 109 N CA -1.466 51.590 53.050 0.010 0.000 0.768 109 N CB 1.649 40.016 38.487 -0.200 0.000 1.304 109 N HN 0.101 nan 8.380 nan 0.000 0.536 110 P HA -0.024 nan 4.420 nan 0.000 0.250 110 P C 0.634 177.911 177.300 -0.038 0.000 1.239 110 P CA 0.365 63.441 63.100 -0.040 0.000 0.756 110 P CB 0.423 32.103 31.700 -0.033 0.000 1.013 111 D N 0.588 120.980 120.400 -0.015 0.000 2.149 111 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 111 D C 1.807 178.089 176.300 -0.029 0.000 0.972 111 D CA 0.775 54.768 54.000 -0.011 0.000 0.835 111 D CB -0.031 40.772 40.800 0.005 0.000 0.966 111 D HN 0.167 nan 8.370 nan 0.000 0.476 112 I N 0.744 121.274 120.570 -0.067 0.000 2.208 112 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 112 I C 2.538 178.556 176.117 -0.165 0.000 1.097 112 I CA 0.421 61.623 61.300 -0.164 0.000 1.363 112 I CB -0.320 37.437 38.000 -0.404 0.000 1.051 112 I HN 0.089 nan 8.210 nan 0.000 0.413 113 L N 0.419 121.542 121.223 -0.167 0.000 2.127 113 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 113 L C 2.407 179.237 176.870 -0.067 0.000 1.089 113 L CA 1.829 56.603 54.840 -0.109 0.000 0.757 113 L CB -0.515 41.493 42.059 -0.085 0.000 0.899 113 L HN 0.159 nan 8.230 nan 0.000 0.434 114 M N -0.756 118.819 119.600 -0.042 0.000 2.059 114 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 114 M C 2.372 178.680 176.300 0.013 0.000 1.072 114 M CA 1.720 57.015 55.300 -0.007 0.000 1.117 114 M CB -0.982 31.620 32.600 0.003 0.000 1.320 114 M HN 0.273 nan 8.290 nan 0.000 0.408 115 R N 0.210 120.735 120.500 0.040 0.000 2.117 115 R HA -0.163 4.176 4.340 -0.001 0.000 0.243 115 R C 2.286 178.678 176.300 0.153 0.000 1.143 115 R CA 1.324 57.509 56.100 0.142 0.000 0.968 115 R CB -0.785 29.657 30.300 0.236 0.000 0.863 115 R HN 0.356 nan 8.270 nan 0.000 0.444 116 L N 0.537 121.682 121.223 -0.130 0.000 2.056 116 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 116 L C 2.008 178.805 176.870 -0.121 0.000 1.078 116 L CA 1.506 56.062 54.840 -0.475 0.000 0.749 116 L CB -0.088 41.458 42.059 -0.854 0.000 0.901 116 L HN 0.076 nan 8.230 nan 0.000 0.433 117 S N -0.034 115.636 115.700 -0.049 0.000 2.406 117 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 117 S C 2.043 176.663 174.600 0.033 0.000 1.020 117 S CA 0.871 59.078 58.200 0.012 0.000 0.965 117 S CB -0.261 62.952 63.200 0.022 0.000 0.798 117 S HN 0.634 nan 8.310 nan 0.000 0.488 118 A N 2.011 124.859 122.820 0.047 0.000 1.902 118 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 118 A C 1.910 179.544 177.584 0.083 0.000 1.181 118 A CA 1.541 53.616 52.037 0.062 0.000 0.623 118 A CB -0.676 18.367 19.000 0.072 0.000 0.818 118 A HN 0.605 nan 8.150 nan 0.000 0.443 119 Q N -1.079 118.797 119.800 0.127 0.000 2.259 119 Q HA 0.386 4.725 4.340 -0.001 0.000 0.228 119 Q C 0.730 176.804 176.000 0.124 0.000 0.909 119 Q CA 0.761 56.654 55.803 0.151 0.000 0.948 119 Q CB -0.167 28.723 28.738 0.254 0.000 1.041 119 Q HN 0.641 nan 8.270 nan 0.000 0.445 120 M N -1.621 118.028 119.600 0.083 0.000 2.260 120 M HA 0.370 4.849 4.480 -0.001 0.000 0.295 120 M C 1.568 177.893 176.300 0.041 0.000 1.042 120 M CA 0.517 55.855 55.300 0.062 0.000 1.116 120 M CB 0.530 33.161 32.600 0.052 0.000 1.796 120 M HN 0.355 nan 8.290 nan 0.000 0.617 121 A N 1.393 124.236 122.820 0.038 0.000 1.825 121 A HA -0.052 4.268 4.320 -0.001 0.000 0.214 121 A C 1.935 179.537 177.584 0.029 0.000 1.206 121 A CA 1.356 53.409 52.037 0.026 0.000 0.609 121 A CB -0.601 18.415 19.000 0.025 0.000 0.851 121 A HN 0.407 nan 8.150 nan 0.000 0.445 122 R N -0.835 119.687 120.500 0.038 0.000 2.421 122 R HA -0.084 4.256 4.340 -0.001 0.000 0.208 122 R C 1.938 178.261 176.300 0.038 0.000 1.103 122 R CA 0.969 57.090 56.100 0.036 0.000 1.065 122 R CB -0.220 30.108 30.300 0.046 0.000 0.839 122 R HN 0.482 nan 8.270 nan 0.000 0.480 123 R N 0.926 121.451 120.500 0.041 0.000 2.023 123 R HA 0.062 4.402 4.340 -0.001 0.000 0.217 123 R C 1.906 178.223 176.300 0.028 0.000 1.255 123 R CA 0.827 56.951 56.100 0.040 0.000 0.981 123 R CB -0.864 29.464 30.300 0.047 0.000 0.853 123 R HN 0.055 nan 8.270 nan 0.000 0.463 124 L N 1.252 122.488 121.223 0.022 0.000 2.085 124 L HA -0.358 3.982 4.340 -0.001 0.000 0.218 124 L C 2.554 179.429 176.870 0.008 0.000 1.080 124 L CA 2.010 56.857 54.840 0.012 0.000 0.776 124 L CB -0.588 41.474 42.059 0.004 0.000 0.891 124 L HN 0.460 nan 8.230 nan 0.000 0.437 125 Q N -0.398 119.409 119.800 0.012 0.000 2.165 125 Q HA -0.298 4.041 4.340 -0.001 0.000 0.215 125 Q C 2.028 178.032 176.000 0.006 0.000 1.010 125 Q CA 2.812 58.620 55.803 0.009 0.000 0.896 125 Q CB -0.855 27.892 28.738 0.014 0.000 0.956 125 Q HN 0.413 nan 8.270 nan 0.000 0.413 126 V N -0.709 119.213 119.914 0.013 0.000 2.261 126 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 126 V C 2.210 178.309 176.094 0.009 0.000 1.047 126 V CA 2.655 64.963 62.300 0.013 0.000 1.015 126 V CB -0.914 30.922 31.823 0.023 0.000 0.642 126 V HN 0.725 nan 8.190 nan 0.000 0.446 127 T N -0.455 114.106 114.554 0.010 0.000 2.592 127 T HA -0.260 4.090 4.350 -0.001 0.000 0.267 127 T C 2.047 176.738 174.700 -0.015 0.000 1.060 127 T CA 2.627 64.731 62.100 0.007 0.000 1.167 127 T CB -0.479 68.392 68.868 0.006 0.000 0.863 127 T HN 0.669 nan 8.240 nan 0.000 0.431 128 S N 0.946 116.632 115.700 -0.023 0.000 2.387 128 S HA -0.104 4.366 4.470 -0.001 0.000 0.230 128 S C 1.588 176.149 174.600 -0.064 0.000 1.035 128 S CA 1.244 59.418 58.200 -0.044 0.000 1.014 128 S CB -0.360 62.820 63.200 -0.034 0.000 0.836 128 S HN 0.667 nan 8.310 nan 0.000 0.466 129 E N 0.698 120.871 120.200 -0.044 0.000 2.382 129 E HA 0.089 4.439 4.350 -0.001 0.000 0.190 129 E C 0.264 176.829 176.600 -0.058 0.000 1.125 129 E CA 0.277 56.649 56.400 -0.047 0.000 0.929 129 E CB 0.165 29.852 29.700 -0.023 0.000 1.053 129 E HN 0.428 nan 8.360 nan 0.000 0.475 134 L N -0.231 121.044 121.223 0.087 0.000 2.012 134 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 134 L C 2.545 179.454 176.870 0.065 0.000 1.073 134 L CA 2.452 57.330 54.840 0.063 0.000 0.748 134 L CB -0.862 41.220 42.059 0.039 0.000 0.891 134 L HN 0.793 nan 8.230 nan 0.000 0.431 135 A N -0.279 122.588 122.820 0.079 0.000 1.940 135 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 135 A C 2.173 179.821 177.584 0.108 0.000 1.176 135 A CA 1.679 53.761 52.037 0.075 0.000 0.631 135 A CB -0.807 18.238 19.000 0.074 0.000 0.814 135 A HN 0.423 nan 8.150 nan 0.000 0.446 136 F N 0.469 120.418 119.950 -0.001 0.000 2.146 136 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 136 F C 1.803 177.603 175.800 -0.001 0.000 1.096 136 F CA 1.457 59.457 58.000 -0.001 0.000 1.275 136 F CB -0.267 38.733 39.000 -0.000 0.000 1.008 136 F HN 0.126 nan 8.300 nan 0.000 0.480 137 L N -0.309 120.862 121.223 -0.086 0.000 2.217 137 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 137 L C 2.086 178.865 176.870 -0.152 0.000 1.107 137 L CA 1.145 55.878 54.840 -0.178 0.000 0.783 137 L CB -0.758 41.282 42.059 -0.032 0.000 0.919 137 L HN 0.091 nan 8.230 nan 0.000 0.442 138 D N 0.139 120.487 120.400 -0.086 0.000 2.097 138 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 138 D C 2.198 178.442 176.300 -0.093 0.000 0.989 138 D CA 1.131 55.093 54.000 -0.064 0.000 0.827 138 D CB 0.132 40.916 40.800 -0.026 0.000 0.966 138 D HN 0.016 nan 8.370 nan 0.000 0.456 139 V N 0.309 120.153 119.914 -0.117 0.000 2.407 139 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 139 V C 2.462 178.450 176.094 -0.178 0.000 1.055 139 V CA 1.960 64.186 62.300 -0.122 0.000 1.049 139 V CB -0.843 30.921 31.823 -0.098 0.000 0.662 139 V HN 0.243 nan 8.190 nan 0.000 0.455 140 T N 0.564 114.942 114.554 -0.293 0.000 2.788 140 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 140 T C 1.935 176.539 174.700 -0.160 0.000 1.044 140 T CA 1.557 63.486 62.100 -0.286 0.000 1.139 140 T CB -0.591 68.041 68.868 -0.395 0.000 0.867 140 T HN 0.618 nan 8.240 nan 0.000 0.454 141 G N 1.233 109.956 108.800 -0.129 0.000 2.408 141 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 141 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 141 G C 1.749 176.610 174.900 -0.066 0.000 1.150 141 G CA 0.123 45.174 45.100 -0.081 0.000 0.776 141 G HN 0.401 nan 8.290 nan 0.000 0.542 142 R N -0.184 120.275 120.500 -0.068 0.000 2.075 142 R HA 0.108 4.448 4.340 -0.001 0.000 0.232 142 R C 2.553 178.822 176.300 -0.052 0.000 1.126 142 R CA 0.952 57.021 56.100 -0.051 0.000 0.963 142 R CB -0.360 29.912 30.300 -0.046 0.000 0.858 142 R HN 0.369 nan 8.270 nan 0.000 0.435 143 I N 0.637 121.168 120.570 -0.065 0.000 2.252 143 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 143 I C 2.582 178.665 176.117 -0.057 0.000 1.102 143 I CA 1.128 62.392 61.300 -0.060 0.000 1.385 143 I CB -0.394 37.564 38.000 -0.070 0.000 1.064 143 I HN 0.168 nan 8.210 nan 0.000 0.414 144 A N 0.085 122.868 122.820 -0.063 0.000 1.930 144 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 144 A C 2.320 179.878 177.584 -0.042 0.000 1.175 144 A CA 1.667 53.672 52.037 -0.054 0.000 0.627 144 A CB -0.629 18.338 19.000 -0.054 0.000 0.815 144 A HN 0.504 nan 8.150 nan 0.000 0.443 145 Q N -0.708 119.068 119.800 -0.039 0.000 2.084 145 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 145 Q C 1.985 177.968 176.000 -0.028 0.000 0.978 145 Q CA 2.048 57.833 55.803 -0.030 0.000 0.844 145 Q CB -0.265 28.456 28.738 -0.028 0.000 0.898 145 Q HN 0.595 nan 8.270 nan 0.000 0.426 146 T N 1.402 115.938 114.554 -0.031 0.000 2.746 146 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 146 T C 1.761 176.443 174.700 -0.030 0.000 1.039 146 T CA 1.274 63.357 62.100 -0.028 0.000 1.142 146 T CB -0.160 68.691 68.868 -0.029 0.000 0.866 146 T HN 0.257 nan 8.240 nan 0.000 0.444 147 L N 0.311 121.512 121.223 -0.037 0.000 2.093 147 L HA 0.059 4.399 4.340 -0.001 0.000 0.208 147 L C 2.458 179.306 176.870 -0.036 0.000 1.085 147 L CA 0.770 55.584 54.840 -0.043 0.000 0.755 147 L CB -0.550 41.474 42.059 -0.058 0.000 0.904 147 L HN 0.222 nan 8.230 nan 0.000 0.435 148 L N 0.051 121.256 121.223 -0.030 0.000 2.046 148 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 148 L C 2.086 178.946 176.870 -0.015 0.000 1.077 148 L CA 1.756 56.584 54.840 -0.021 0.000 0.747 148 L CB -0.247 41.801 42.059 -0.018 0.000 0.896 148 L HN 0.332 nan 8.230 nan 0.000 0.432 149 N N -0.762 117.929 118.700 -0.016 0.000 2.270 149 N HA -0.130 4.610 4.740 -0.001 0.000 0.181 149 N C 1.832 177.336 175.510 -0.011 0.000 1.016 149 N CA 0.865 53.908 53.050 -0.012 0.000 0.870 149 N CB -0.000 38.480 38.487 -0.012 0.000 0.979 149 N HN 0.327 nan 8.380 nan 0.000 0.431 150 L N 0.418 121.632 121.223 -0.015 0.000 2.179 150 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 150 L C 2.440 179.304 176.870 -0.011 0.000 1.096 150 L CA 0.410 55.242 54.840 -0.014 0.000 0.779 150 L CB -0.297 41.751 42.059 -0.018 0.000 0.922 150 L HN 0.188 nan 8.230 nan 0.000 0.443 151 A N -0.022 122.790 122.820 -0.013 0.000 2.015 151 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 151 A C 2.066 179.651 177.584 0.002 0.000 1.163 151 A CA 1.156 53.188 52.037 -0.007 0.000 0.646 151 A CB -0.222 18.771 19.000 -0.011 0.000 0.806 151 A HN 0.289 nan 8.150 nan 0.000 0.448 152 K N 0.236 120.637 120.400 0.001 0.000 2.505 152 K HA 0.057 4.377 4.320 -0.001 0.000 0.192 152 K C -0.094 176.508 176.600 0.003 0.000 1.025 152 K CA 0.024 56.313 56.287 0.004 0.000 1.086 152 K CB 0.131 32.633 32.500 0.002 0.000 0.840 152 K HN 0.462 nan 8.250 nan 0.000 0.514 153 Q N 0.244 120.045 119.800 0.002 0.000 2.306 153 Q HA 0.083 4.422 4.340 -0.001 0.000 0.241 153 Q C -1.827 174.176 176.000 0.005 0.000 0.948 153 Q CA -1.781 54.023 55.803 0.002 0.000 0.886 153 Q CB 0.547 29.285 28.738 -0.001 0.000 1.227 153 Q HN -0.087 nan 8.270 nan 0.000 0.457 154 P HA -0.139 nan 4.420 nan 0.000 0.220 154 P C -0.038 177.266 177.300 0.007 0.000 1.148 154 P CA 1.204 64.308 63.100 0.006 0.000 0.803 154 P CB 0.203 31.906 31.700 0.005 0.000 0.782 155 D N -1.354 119.050 120.400 0.006 0.000 2.561 155 D HA 0.278 4.918 4.640 -0.001 0.000 0.232 155 D C 0.093 176.398 176.300 0.009 0.000 1.198 155 D CA -0.606 53.398 54.000 0.007 0.000 0.826 155 D CB -0.681 40.122 40.800 0.005 0.000 0.992 155 D HN 0.016 nan 8.370 nan 0.000 0.490 156 A N 0.664 123.491 122.820 0.011 0.000 2.309 156 A HA 0.559 4.878 4.320 -0.001 0.000 0.298 156 A C 0.346 177.944 177.584 0.025 0.000 1.165 156 A CA -0.715 51.330 52.037 0.014 0.000 0.821 156 A CB 0.595 19.603 19.000 0.013 0.000 1.102 156 A HN 0.175 nan 8.150 nan 0.000 0.500 157 M N 1.669 121.288 119.600 0.032 0.000 2.235 157 M HA 0.196 4.675 4.480 -0.001 0.000 0.351 157 M C 0.229 176.574 176.300 0.075 0.000 1.178 157 M CA 0.311 55.641 55.300 0.049 0.000 1.143 157 M CB 0.664 33.298 32.600 0.057 0.000 1.530 157 M HN 0.684 nan 8.290 nan 0.000 0.461 158 T N 3.340 117.936 114.554 0.070 0.000 2.779 158 T HA 0.151 4.500 4.350 -0.001 0.000 0.296 158 T C -0.089 174.684 174.700 0.121 0.000 0.938 158 T CA 0.026 62.173 62.100 0.079 0.000 1.119 158 T CB -0.103 68.790 68.868 0.042 0.000 0.891 158 T HN 0.375 nan 8.240 nan 0.000 0.526 159 H N 4.050 123.144 119.070 0.040 0.000 2.538 159 H HA 0.253 4.809 4.556 -0.001 0.000 0.353 159 H C -2.065 173.284 175.328 0.035 0.000 1.109 159 H CA -2.429 53.650 56.048 0.050 0.000 1.192 159 H CB 2.448 32.269 29.762 0.099 0.000 1.555 159 H HN 0.273 nan 8.280 nan 0.000 0.518 160 P HA -0.158 nan 4.420 nan 0.000 0.218 160 P C 0.303 177.540 177.300 -0.104 0.000 1.146 160 P CA 1.358 64.309 63.100 -0.249 0.000 0.820 160 P CB 0.451 31.940 31.700 -0.351 0.000 0.778 161 D N -2.550 117.879 120.400 0.048 0.000 2.355 161 D HA 0.204 4.844 4.640 -0.001 0.000 0.206 161 D C 1.487 177.887 176.300 0.167 0.000 1.010 161 D CA 1.111 55.142 54.000 0.052 0.000 0.875 161 D CB 0.422 41.092 40.800 -0.217 0.000 0.966 161 D HN 0.210 nan 8.370 nan 0.000 0.512 162 G N -0.649 108.341 108.800 0.317 0.000 2.649 162 G HA2 0.278 4.238 3.960 -0.001 0.000 0.078 162 G HA3 0.278 4.238 3.960 -0.001 0.000 0.078 162 G C -1.306 173.722 174.900 0.213 0.000 1.110 162 G CA -0.521 44.722 45.100 0.240 0.000 1.269 162 G HN -0.110 nan 8.290 nan 0.000 0.581 163 M N 0.880 120.571 119.600 0.153 0.000 2.535 163 M HA 0.636 5.115 4.480 -0.001 0.000 0.314 163 M C -0.652 175.661 176.300 0.021 0.000 1.153 163 M CA -0.606 54.747 55.300 0.088 0.000 0.924 163 M CB 1.428 34.057 32.600 0.048 0.000 1.710 163 M HN 0.657 nan 8.290 nan 0.000 0.451 164 Q N 2.680 122.489 119.800 0.015 0.000 2.356 164 Q HA 0.810 5.149 4.340 -0.001 0.000 0.270 164 Q C -1.414 174.573 176.000 -0.021 0.000 1.058 164 Q CA -0.515 55.266 55.803 -0.038 0.000 0.802 164 Q CB 2.698 31.425 28.738 -0.019 0.000 1.303 164 Q HN 0.855 nan 8.270 nan 0.000 0.444 165 I N -1.029 119.517 120.570 -0.039 0.000 3.690 165 I HA 0.769 4.938 4.170 -0.001 0.000 0.280 165 I C -1.406 174.700 176.117 -0.019 0.000 1.145 165 I CA -1.221 60.064 61.300 -0.024 0.000 1.144 165 I CB 1.916 39.899 38.000 -0.029 0.000 1.378 165 I HN 0.386 nan 8.210 nan 0.000 0.478 166 K N 1.081 121.472 120.400 -0.015 0.000 2.553 166 K HA 0.796 5.115 4.320 -0.001 0.000 0.250 166 K C -1.668 174.925 176.600 -0.012 0.000 0.953 166 K CA -0.364 55.918 56.287 -0.009 0.000 0.800 166 K CB 1.806 34.306 32.500 -0.001 0.000 1.243 166 K HN 0.785 nan 8.250 nan 0.000 0.435 167 I N 1.991 122.553 120.570 -0.012 0.000 2.721 167 I HA 0.251 4.421 4.170 -0.001 0.000 0.292 167 I C -0.988 175.120 176.117 -0.015 0.000 1.674 167 I CA -0.362 60.930 61.300 -0.014 0.000 0.993 167 I CB 1.911 39.900 38.000 -0.018 0.000 1.448 167 I HN 0.827 nan 8.210 nan 0.000 0.500 168 T N 2.321 116.867 114.554 -0.013 0.000 2.847 168 T HA 0.457 4.806 4.350 -0.001 0.000 0.279 168 T C 0.945 175.635 174.700 -0.016 0.000 0.984 168 T CA -0.351 61.740 62.100 -0.014 0.000 0.988 168 T CB 1.484 70.345 68.868 -0.012 0.000 1.040 168 T HN 0.740 nan 8.240 nan 0.000 0.528 169 R N 0.270 120.761 120.500 -0.016 0.000 2.119 169 R HA -0.059 4.280 4.340 -0.001 0.000 0.222 169 R C 2.678 178.972 176.300 -0.011 0.000 1.088 169 R CA 1.534 57.625 56.100 -0.014 0.000 0.984 169 R CB -0.245 30.047 30.300 -0.014 0.000 0.884 169 R HN 0.857 nan 8.270 nan 0.000 0.447 170 Q N 0.760 120.554 119.800 -0.010 0.000 2.245 170 Q HA -0.069 4.271 4.340 -0.001 0.000 0.201 170 Q C 1.318 177.313 176.000 -0.008 0.000 0.955 170 Q CA 1.379 57.178 55.803 -0.007 0.000 0.870 170 Q CB -0.061 28.673 28.738 -0.006 0.000 0.945 170 Q HN 0.295 nan 8.270 nan 0.000 0.461 171 E N 0.755 120.949 120.200 -0.009 0.000 2.077 171 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 171 E C 1.923 178.516 176.600 -0.011 0.000 0.989 171 E CA 1.407 57.802 56.400 -0.010 0.000 0.800 171 E CB -0.143 29.550 29.700 -0.010 0.000 0.746 171 E HN 0.469 nan 8.360 nan 0.000 0.452 172 I N 0.575 121.137 120.570 -0.013 0.000 2.252 172 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 172 I C 2.554 178.663 176.117 -0.013 0.000 1.102 172 I CA 1.123 62.414 61.300 -0.016 0.000 1.385 172 I CB -0.599 37.389 38.000 -0.020 0.000 1.064 172 I HN 0.166 nan 8.210 nan 0.000 0.414 173 G N 0.072 108.866 108.800 -0.009 0.000 2.418 173 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 173 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 173 G C 1.576 176.473 174.900 -0.005 0.000 1.158 173 G CA 0.670 45.767 45.100 -0.005 0.000 0.771 173 G HN 0.416 nan 8.290 nan 0.000 0.545 174 Q N -0.283 119.514 119.800 -0.006 0.000 2.050 174 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 174 Q C 2.543 178.539 176.000 -0.006 0.000 0.980 174 Q CA 1.154 56.954 55.803 -0.005 0.000 0.840 174 Q CB -0.155 28.580 28.738 -0.005 0.000 0.898 174 Q HN 0.374 nan 8.270 nan 0.000 0.424 175 I N 0.381 120.945 120.570 -0.009 0.000 2.179 175 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 175 I C 2.395 178.505 176.117 -0.011 0.000 1.088 175 I CA 1.012 62.305 61.300 -0.010 0.000 1.357 175 I CB -1.097 36.895 38.000 -0.013 0.000 1.051 175 I HN 0.154 nan 8.210 nan 0.000 0.409 176 V N 0.464 120.369 119.914 -0.014 0.000 2.591 176 V HA 0.048 4.167 4.120 -0.001 0.000 0.249 176 V C 1.600 177.687 176.094 -0.010 0.000 1.053 176 V CA 1.308 63.598 62.300 -0.016 0.000 1.068 176 V CB -0.668 31.142 31.823 -0.022 0.000 0.689 176 V HN 0.727 nan 8.190 nan 0.000 0.462 177 G N 0.158 108.954 108.800 -0.006 0.000 2.141 177 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.195 177 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.195 177 G C 0.063 174.965 174.900 0.003 0.000 1.012 177 G CA -0.015 45.084 45.100 -0.002 0.000 0.696 177 G HN 0.905 nan 8.290 nan 0.000 0.508 178 C N -0.398 118.905 119.300 0.004 0.000 2.822 178 C HA 0.979 5.439 4.460 -0.001 0.000 0.341 178 C C 1.246 176.244 174.990 0.013 0.000 1.301 178 C CA -0.075 58.950 59.018 0.012 0.000 1.706 178 C CB 1.307 29.057 27.740 0.016 0.000 2.178 178 C HN 1.605 nan 8.230 nan 0.000 0.481 179 S N 0.461 116.172 115.700 0.020 0.000 2.589 179 S HA 0.209 4.678 4.470 -0.001 0.000 0.265 179 S C 0.974 175.584 174.600 0.016 0.000 1.342 179 S CA -0.158 58.052 58.200 0.017 0.000 1.005 179 S CB 0.383 63.595 63.200 0.019 0.000 0.909 179 S HN 1.027 nan 8.310 nan 0.000 0.555 180 R N 0.199 120.706 120.500 0.010 0.000 2.189 180 R HA -0.077 4.263 4.340 -0.001 0.000 0.223 180 R C 1.123 177.431 176.300 0.013 0.000 1.092 180 R CA 1.423 57.528 56.100 0.008 0.000 0.989 180 R CB -0.199 30.102 30.300 0.002 0.000 0.876 180 R HN 0.786 nan 8.270 nan 0.000 0.457 181 E N -1.034 119.177 120.200 0.018 0.000 2.190 181 E HA -0.011 4.338 4.350 -0.001 0.000 0.191 181 E C 1.669 178.295 176.600 0.043 0.000 0.978 181 E CA 1.320 57.733 56.400 0.023 0.000 0.839 181 E CB 0.029 29.739 29.700 0.017 0.000 0.787 181 E HN 0.190 nan 8.360 nan 0.000 0.473 182 T N 0.348 114.936 114.554 0.055 0.000 2.915 182 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 182 T C 1.928 176.679 174.700 0.084 0.000 1.071 182 T CA 0.937 63.096 62.100 0.099 0.000 1.132 182 T CB -0.146 68.781 68.868 0.099 0.000 0.878 182 T HN -0.021 nan 8.240 nan 0.000 0.479 183 V N 1.472 121.411 119.914 0.042 0.000 2.358 183 V HA -0.064 4.056 4.120 -0.001 0.000 0.246 183 V C 2.883 178.993 176.094 0.026 0.000 1.047 183 V CA 1.914 64.226 62.300 0.021 0.000 1.035 183 V CB -1.377 30.449 31.823 0.006 0.000 0.658 183 V HN 0.558 nan 8.190 nan 0.000 0.452 184 G N -0.254 108.564 108.800 0.028 0.000 2.421 184 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.216 184 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.216 184 G C 1.726 176.652 174.900 0.043 0.000 1.171 184 G CA 0.968 46.083 45.100 0.025 0.000 0.775 184 G HN 0.423 nan 8.290 nan 0.000 0.543 185 R N -0.308 120.234 120.500 0.071 0.000 2.096 185 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 185 R C 2.400 178.785 176.300 0.143 0.000 1.127 185 R CA 1.237 57.400 56.100 0.105 0.000 0.968 185 R CB -0.250 30.130 30.300 0.133 0.000 0.861 185 R HN 0.362 nan 8.270 nan 0.000 0.440 186 I N 0.456 121.102 120.570 0.127 0.000 2.286 186 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 186 I C 1.961 178.093 176.117 0.026 0.000 1.104 186 I CA 0.780 62.120 61.300 0.067 0.000 1.397 186 I CB -0.402 37.587 38.000 -0.019 0.000 1.072 186 I HN 0.122 nan 8.210 nan 0.000 0.417 187 L N 0.587 121.819 121.223 0.014 0.000 2.083 187 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 187 L C 2.475 179.348 176.870 0.006 0.000 1.083 187 L CA 1.723 56.561 54.840 -0.004 0.000 0.752 187 L CB -0.972 41.081 42.059 -0.010 0.000 0.899 187 L HN 0.264 nan 8.230 nan 0.000 0.433 188 K N -0.563 119.852 120.400 0.025 0.000 2.002 188 K HA -0.243 4.077 4.320 -0.001 0.000 0.209 188 K C 2.239 178.862 176.600 0.038 0.000 1.048 188 K CA 1.897 58.202 56.287 0.030 0.000 0.930 188 K CB -0.232 32.289 32.500 0.036 0.000 0.714 188 K HN 0.237 nan 8.250 nan 0.000 0.438 189 M N 0.975 120.609 119.600 0.056 0.000 2.086 189 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 189 M C 1.971 178.295 176.300 0.040 0.000 1.067 189 M CA 1.489 56.828 55.300 0.064 0.000 1.116 189 M CB -0.054 32.610 32.600 0.106 0.000 1.348 189 M HN 0.223 nan 8.290 nan 0.000 0.407 190 L N -0.346 120.887 121.223 0.017 0.000 2.083 190 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 190 L C 2.390 179.259 176.870 -0.002 0.000 1.083 190 L CA 1.592 56.429 54.840 -0.005 0.000 0.752 190 L CB -0.773 41.264 42.059 -0.036 0.000 0.899 190 L HN 0.461 nan 8.230 nan 0.000 0.433 191 E N 0.037 120.238 120.200 0.001 0.000 2.208 191 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 191 E C 1.370 178.001 176.600 0.052 0.000 0.988 191 E CA 0.861 57.269 56.400 0.014 0.000 0.828 191 E CB 0.235 29.941 29.700 0.009 0.000 0.763 191 E HN 0.405 nan 8.360 nan 0.000 0.478 192 D N 0.371 120.800 120.400 0.048 0.000 2.269 192 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 192 D C 1.277 177.618 176.300 0.067 0.000 0.963 192 D CA 0.623 54.657 54.000 0.056 0.000 0.864 192 D CB 0.075 40.905 40.800 0.051 0.000 0.936 192 D HN 0.179 nan 8.370 nan 0.000 0.505 193 Q N 0.353 120.192 119.800 0.065 0.000 2.320 193 Q HA 0.068 4.408 4.340 -0.001 0.000 0.201 193 Q C -0.092 175.967 176.000 0.099 0.000 0.910 193 Q CA -0.049 55.796 55.803 0.071 0.000 0.946 193 Q CB -0.024 28.746 28.738 0.052 0.000 1.062 193 Q HN 0.128 nan 8.270 nan 0.000 0.503 194 N N 0.133 118.911 118.700 0.130 0.000 2.758 194 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 194 N C 0.232 175.944 175.510 0.337 0.000 1.076 194 N CA 0.538 53.724 53.050 0.228 0.000 0.696 194 N CB -1.530 37.046 38.487 0.150 0.000 0.979 194 N HN 0.321 nan 8.380 nan 0.000 0.550 195 L N -1.156 120.175 121.223 0.179 0.000 2.467 195 L HA 0.367 4.707 4.340 -0.001 0.000 0.213 195 L C 1.264 177.966 176.870 -0.280 0.000 1.053 195 L CA 0.524 55.415 54.840 0.086 0.000 0.847 195 L CB 0.117 42.186 42.059 0.017 0.000 1.075 195 L HN 0.319 nan 8.230 nan 0.000 0.479 196 I N -3.773 116.555 120.570 -0.404 0.000 3.279 196 I HA 0.591 4.760 4.170 -0.001 0.000 0.315 196 I C -0.844 174.971 176.117 -0.504 0.000 1.187 196 I CA -0.684 60.218 61.300 -0.663 0.000 0.953 196 I CB 2.393 40.194 38.000 -0.332 0.000 1.279 196 I HN -0.138 nan 8.210 nan 0.000 0.465 197 S N 1.665 117.105 115.700 -0.433 0.000 2.707 197 S HA 0.859 5.329 4.470 -0.001 0.000 0.303 197 S C -0.574 173.970 174.600 -0.092 0.000 1.132 197 S CA -0.550 57.551 58.200 -0.165 0.000 1.046 197 S CB 1.385 64.538 63.200 -0.078 0.000 1.004 197 S HN 1.108 nan 8.310 nan 0.000 0.483 198 A N 3.025 125.828 122.820 -0.027 0.000 2.274 198 A HA 0.665 4.985 4.320 -0.001 0.000 0.309 198 A C -0.272 177.361 177.584 0.081 0.000 1.226 198 A CA -0.489 51.550 52.037 0.002 0.000 0.853 198 A CB 0.372 19.363 19.000 -0.015 0.000 1.146 198 A HN 1.002 nan 8.150 nan 0.000 0.518 199 H N 2.363 121.414 119.070 -0.030 0.000 2.699 199 H HA 0.418 4.973 4.556 -0.001 0.000 0.256 199 H C 0.762 176.082 175.328 -0.013 0.000 1.376 199 H CA 0.687 56.726 56.048 -0.015 0.000 1.549 199 H CB 0.427 30.184 29.762 -0.007 0.000 1.686 199 H HN 1.512 nan 8.280 nan 0.000 0.550 200 G N 3.975 112.674 108.800 -0.169 0.000 2.536 200 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.280 200 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.280 200 G C 0.752 175.630 174.900 -0.037 0.000 1.152 200 G CA 0.510 45.541 45.100 -0.114 0.000 0.970 200 G HN 0.450 nan 8.290 nan 0.000 0.549 201 K N 1.094 121.488 120.400 -0.011 0.000 2.365 201 K HA 0.287 4.606 4.320 -0.001 0.000 0.197 201 K C 1.250 177.854 176.600 0.007 0.000 1.042 201 K CA 1.070 57.355 56.287 -0.003 0.000 0.987 201 K CB -0.046 32.454 32.500 -0.000 0.000 0.779 201 K HN 0.444 nan 8.250 nan 0.000 0.484 202 T N 1.496 116.070 114.554 0.033 0.000 2.729 202 T HA 0.360 4.709 4.350 -0.001 0.000 0.296 202 T C -0.399 174.308 174.700 0.012 0.000 0.928 202 T CA -0.206 61.914 62.100 0.033 0.000 1.045 202 T CB 0.360 69.268 68.868 0.065 0.000 0.902 202 T HN -0.152 nan 8.240 nan 0.000 0.500 203 I N 3.540 124.094 120.570 -0.028 0.000 2.466 203 I HA 0.425 4.594 4.170 -0.001 0.000 0.289 203 I C -0.380 175.668 176.117 -0.116 0.000 1.026 203 I CA -0.861 60.397 61.300 -0.071 0.000 1.078 203 I CB 2.086 40.043 38.000 -0.072 0.000 1.249 203 I HN 0.302 nan 8.210 nan 0.000 0.429 204 V N 7.773 127.569 119.914 -0.198 0.000 2.378 204 V HA 0.510 4.629 4.120 -0.001 0.000 0.288 204 V C 0.281 176.126 176.094 -0.416 0.000 1.016 204 V CA -0.389 61.749 62.300 -0.269 0.000 0.840 204 V CB 1.515 33.115 31.823 -0.371 0.000 0.994 204 V HN 0.558 nan 8.190 nan 0.000 0.431 205 V N 7.321 127.068 119.914 -0.278 0.000 4.036 205 V HA 0.185 4.305 4.120 -0.001 0.000 0.279 205 V C -0.169 175.692 176.094 -0.388 0.000 0.989 205 V CA 0.528 62.648 62.300 -0.302 0.000 1.003 205 V CB 0.238 32.000 31.823 -0.103 0.000 1.209 205 V HN 0.827 nan 8.190 nan 0.000 0.447 206 Y N -1.626 118.657 120.300 -0.028 0.000 2.562 206 Y HA 0.571 5.121 4.550 -0.001 0.000 0.345 206 Y C 0.551 176.463 175.900 0.019 0.000 1.045 206 Y CA -0.309 57.795 58.100 0.007 0.000 1.028 206 Y CB 2.091 40.559 38.460 0.013 0.000 1.297 206 Y HN 1.000 nan 8.280 nan 0.000 0.463 207 G N 0.000 108.929 108.800 0.215 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 45.170 45.100 0.116 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925