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_C 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 0.000 174.714 174.700 0.023 0.000 1.109 7 T CA 0.000 62.113 62.100 0.022 0.000 1.349 7 T CB 0.000 68.879 68.868 0.019 0.000 0.612 8 D N 3.887 124.307 120.400 0.032 0.000 2.338 8 D HA 0.267 4.906 4.640 -0.000 0.000 0.255 8 D C -1.232 175.092 176.300 0.041 0.000 1.237 8 D CA -1.716 52.305 54.000 0.034 0.000 0.883 8 D CB 1.701 42.525 40.800 0.041 0.000 1.087 8 D HN 0.223 nan 8.370 nan 0.000 0.485 9 P HA -0.100 nan 4.420 nan 0.000 0.217 9 P C 1.273 178.600 177.300 0.044 0.000 1.151 9 P CA 1.231 64.339 63.100 0.014 0.000 0.828 9 P CB 0.181 31.869 31.700 -0.021 0.000 0.788 10 T N -1.292 113.298 114.554 0.060 0.000 2.643 10 T HA -0.072 4.278 4.350 -0.000 0.000 0.256 10 T C 1.891 176.728 174.700 0.228 0.000 1.061 10 T CA 0.498 62.689 62.100 0.152 0.000 1.163 10 T CB -1.372 67.544 68.868 0.080 0.000 0.865 10 T HN -0.124 nan 8.240 nan 0.000 0.407 11 L N 1.786 123.065 121.223 0.094 0.000 2.198 11 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 11 L C 2.624 179.604 176.870 0.182 0.000 1.084 11 L CA 2.457 57.359 54.840 0.104 0.000 0.779 11 L CB -0.750 41.356 42.059 0.077 0.000 0.890 11 L HN 0.638 nan 8.230 nan 0.000 0.439 12 E N -1.900 118.402 120.200 0.171 0.000 2.385 12 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 12 E C 1.665 178.385 176.600 0.201 0.000 1.013 12 E CA 0.041 56.528 56.400 0.146 0.000 0.866 12 E CB 0.040 29.803 29.700 0.106 0.000 0.832 12 E HN 0.484 nan 8.360 nan 0.000 0.500 13 W N 0.176 121.489 121.300 0.021 0.000 3.239 13 W HA 0.285 4.945 4.660 -0.000 0.000 0.368 13 W C 0.163 176.687 176.519 0.009 0.000 1.154 13 W CA -0.628 56.699 57.345 -0.029 0.000 1.860 13 W CB -0.326 29.101 29.460 -0.055 0.000 1.094 13 W HN 0.065 nan 8.180 nan 0.000 0.643 14 F N 0.071 119.919 119.950 -0.169 0.000 2.414 14 F HA 0.029 4.557 4.527 0.001 0.000 0.255 14 F C 2.127 177.782 175.800 -0.241 0.000 1.032 14 F CA 0.655 58.427 58.000 -0.379 0.000 1.049 14 F CB -0.396 38.506 39.000 -0.163 0.000 1.140 14 F HN -0.368 nan 8.300 nan 0.000 0.643 15 L N 0.671 121.919 121.223 0.041 0.000 2.369 15 L HA -0.182 4.158 4.340 -0.000 0.000 0.220 15 L C 0.910 177.734 176.870 -0.077 0.000 1.119 15 L CA 1.069 55.874 54.840 -0.058 0.000 0.780 15 L CB -1.953 40.136 42.059 0.050 0.000 0.906 15 L HN 0.254 nan 8.230 nan 0.000 0.442 16 S N -1.026 114.647 115.700 -0.046 0.000 2.955 16 S HA 0.329 4.798 4.470 -0.000 0.000 0.294 16 S C 0.217 174.800 174.600 -0.028 0.000 1.198 16 S CA -0.422 57.763 58.200 -0.025 0.000 1.008 16 S CB 0.197 63.424 63.200 0.045 0.000 1.279 16 S HN 0.523 nan 8.310 nan 0.000 0.508 17 H N -0.063 118.805 119.070 -0.336 0.000 1.824 17 H HA 0.058 4.614 4.556 0.000 0.000 0.117 17 H C -0.156 174.863 175.328 -0.515 0.000 0.848 17 H CA -0.013 55.779 56.048 -0.426 0.000 0.424 17 H CB -1.128 28.283 29.762 -0.585 0.000 0.397 17 H HN 0.701 nan 8.280 nan 0.000 0.221 18 C N -0.692 118.324 119.300 -0.474 0.000 3.680 18 C HA 0.712 5.172 4.460 -0.000 0.000 0.341 18 C C -0.459 174.040 174.990 -0.818 0.000 3.788 18 C CA -0.673 58.004 59.018 -0.567 0.000 1.552 18 C CB 1.490 28.984 27.740 -0.409 0.000 4.276 18 C HN 0.481 nan 8.230 nan 0.000 0.531 19 H N 0.219 119.256 119.070 -0.056 0.000 3.240 19 H HA 0.428 4.984 4.556 0.000 0.000 0.326 19 H C -1.469 173.775 175.328 -0.141 0.000 1.015 19 H CA -0.227 55.771 56.048 -0.083 0.000 1.504 19 H CB 0.835 30.629 29.762 0.053 0.000 1.754 19 H HN 0.331 nan 8.280 nan 0.000 0.505 20 I N 3.327 123.816 120.570 -0.134 0.000 2.474 20 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 20 I C 0.362 176.284 176.117 -0.326 0.000 1.048 20 I CA 0.276 61.532 61.300 -0.073 0.000 1.383 20 I CB 0.259 38.252 38.000 -0.013 0.000 1.412 20 I HN 0.459 nan 8.210 nan 0.000 0.531 21 H N 3.541 122.721 119.070 0.184 0.000 2.806 21 H HA 0.520 5.076 4.556 -0.000 0.000 0.367 21 H C -0.908 174.355 175.328 -0.109 0.000 1.136 21 H CA -1.004 55.042 56.048 -0.002 0.000 1.178 21 H CB 1.475 31.241 29.762 0.008 0.000 1.718 21 H HN 0.391 nan 8.280 nan 0.000 0.540 22 K N 2.463 122.731 120.400 -0.221 0.000 2.183 22 K HA 0.371 4.691 4.320 -0.000 0.000 0.274 22 K C -1.233 175.122 176.600 -0.408 0.000 1.009 22 K CA -0.564 55.636 56.287 -0.146 0.000 0.888 22 K CB 1.154 33.619 32.500 -0.058 0.000 1.078 22 K HN 0.510 nan 8.250 nan 0.000 0.459 23 Y N 2.976 123.314 120.300 0.064 0.000 2.349 23 Y HA 0.216 4.766 4.550 -0.000 0.000 0.324 23 Y C -2.133 173.783 175.900 0.027 0.000 1.005 23 Y CA -2.667 55.457 58.100 0.039 0.000 1.240 23 Y CB 0.980 39.451 38.460 0.018 0.000 1.117 23 Y HN 0.497 nan 8.280 nan 0.000 0.463 24 P HA -0.073 nan 4.420 nan 0.000 0.269 24 P C 0.107 177.460 177.300 0.087 0.000 1.205 24 P CA 0.155 63.304 63.100 0.082 0.000 0.780 24 P CB 0.775 32.508 31.700 0.055 0.000 0.858 25 S N 0.401 116.137 115.700 0.059 0.000 2.576 25 S HA 0.109 4.579 4.470 -0.000 0.000 0.272 25 S C 0.787 175.408 174.600 0.035 0.000 1.352 25 S CA -0.160 58.068 58.200 0.045 0.000 1.021 25 S CB 0.110 63.330 63.200 0.032 0.000 0.887 25 S HN 0.383 nan 8.310 nan 0.000 0.542 26 K N -0.840 119.573 120.400 0.022 0.000 3.580 26 K HA -0.193 4.127 4.320 -0.000 0.000 0.288 26 K C 0.559 177.167 176.600 0.013 0.000 1.160 26 K CA 1.694 57.986 56.287 0.007 0.000 1.053 26 K CB -2.540 29.962 32.500 0.003 0.000 1.362 26 K HN 1.062 nan 8.250 nan 0.000 0.436 27 S N 0.092 115.815 115.700 0.038 0.000 2.572 27 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 27 S C 0.343 174.962 174.600 0.032 0.000 1.341 27 S CA -0.191 58.045 58.200 0.060 0.000 1.043 27 S CB 1.344 64.608 63.200 0.108 0.000 0.887 27 S HN 0.163 nan 8.310 nan 0.000 0.516 28 T N 3.105 117.680 114.554 0.035 0.000 2.909 28 T HA 0.429 4.779 4.350 -0.000 0.000 0.286 28 T C 0.862 175.468 174.700 -0.156 0.000 1.002 28 T CA -0.670 61.403 62.100 -0.046 0.000 1.074 28 T CB 0.763 69.644 68.868 0.023 0.000 0.984 28 T HN 0.639 nan 8.240 nan 0.000 0.495 29 L N 1.553 122.574 121.223 -0.335 0.000 2.781 29 L HA 0.471 4.811 4.340 -0.000 0.000 0.245 29 L C 0.446 176.989 176.870 -0.545 0.000 1.118 29 L CA 0.223 54.736 54.840 -0.545 0.000 0.918 29 L CB 0.201 41.777 42.059 -0.804 0.000 1.246 29 L HN 0.515 nan 8.230 nan 0.000 0.526 30 I N -2.085 118.167 120.570 -0.530 0.000 3.595 30 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 30 I C -0.851 174.739 176.117 -0.879 0.000 1.145 30 I CA -0.864 60.150 61.300 -0.476 0.000 1.071 30 I CB 2.408 40.249 38.000 -0.266 0.000 1.364 30 I HN -0.061 nan 8.210 nan 0.000 0.486 31 H N 0.957 119.884 119.070 -0.239 0.000 3.112 31 H HA 0.201 4.757 4.556 0.000 0.000 0.347 31 H C -1.372 173.555 175.328 -0.670 0.000 1.188 31 H CA -0.661 55.100 56.048 -0.478 0.000 1.240 31 H CB 1.676 31.314 29.762 -0.206 0.000 1.920 31 H HN 0.439 nan 8.280 nan 0.000 0.535 32 Q N -0.059 119.069 119.800 -1.120 0.000 2.417 32 Q HA 0.344 4.684 4.340 -0.000 0.000 0.241 32 Q C 1.090 176.823 176.000 -0.445 0.000 1.008 32 Q CA 1.129 56.417 55.803 -0.859 0.000 0.901 32 Q CB 0.501 28.440 28.738 -1.331 0.000 1.259 32 Q HN 0.962 nan 8.270 nan 0.000 0.489 33 G N 1.682 110.315 108.800 -0.279 0.000 2.343 33 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.264 33 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.264 33 G C 0.609 175.427 174.900 -0.136 0.000 0.989 33 G CA 1.011 46.009 45.100 -0.171 0.000 0.627 33 G HN 0.826 nan 8.290 nan 0.000 0.549 34 E N 0.201 120.314 120.200 -0.145 0.000 3.159 34 E HA 0.029 4.379 4.350 -0.000 0.000 0.430 34 E C 0.698 177.242 176.600 -0.093 0.000 0.815 34 E CA 1.746 58.091 56.400 -0.091 0.000 2.646 34 E CB -0.008 29.662 29.700 -0.050 0.000 0.799 34 E HN 0.343 nan 8.360 nan 0.000 0.510 35 K N -1.184 119.154 120.400 -0.103 0.000 2.636 35 K HA 0.394 4.714 4.320 -0.000 0.000 0.286 35 K C -0.707 175.767 176.600 -0.210 0.000 1.100 35 K CA 0.420 56.627 56.287 -0.134 0.000 0.991 35 K CB 0.967 33.399 32.500 -0.114 0.000 1.323 35 K HN 0.546 nan 8.250 nan 0.000 0.478 36 A N 2.718 125.380 122.820 -0.264 0.000 2.685 36 A HA 0.046 4.366 4.320 -0.000 0.000 1.018 36 A C 0.305 177.460 177.584 -0.716 0.000 1.889 36 A CA 1.589 53.324 52.037 -0.503 0.000 3.344 36 A CB -0.580 18.123 19.000 -0.495 0.000 1.686 36 A HN 1.048 nan 8.150 nan 0.000 1.015 37 E N -4.130 115.208 120.200 -1.436 0.000 9.117 37 E HA 0.056 4.406 4.350 -0.000 0.000 0.474 37 E C -0.052 176.121 176.600 -0.711 0.000 1.367 37 E CA 1.544 57.327 56.400 -1.028 0.000 2.381 37 E CB -1.527 27.923 29.700 -0.417 0.000 1.023 37 E HN 2.694 nan 8.360 nan 0.000 0.272 38 T N -0.842 113.583 114.554 -0.215 0.000 0.541 38 T HA -0.190 4.160 4.350 -0.000 0.000 0.774 38 T C 0.284 174.966 174.700 -0.031 0.000 0.992 38 T CA 0.542 62.508 62.100 -0.225 0.000 4.077 38 T CB -0.451 68.086 68.868 -0.551 0.000 2.303 38 T HN 1.032 nan 8.240 nan 0.000 0.398 39 L N 2.066 123.197 121.223 -0.153 0.000 2.445 39 L HA 0.425 4.765 4.340 -0.000 0.000 0.207 39 L C 0.154 177.044 176.870 0.034 0.000 1.053 39 L CA 0.707 55.478 54.840 -0.115 0.000 0.841 39 L CB -0.705 41.091 42.059 -0.438 0.000 1.074 39 L HN 0.976 nan 8.230 nan 0.000 0.479 40 Y N -0.285 120.071 120.300 0.093 0.000 2.630 40 Y HA -0.200 4.350 4.550 -0.000 0.000 0.041 40 Y C -0.380 175.699 175.900 0.298 0.000 1.819 40 Y CA 0.813 59.004 58.100 0.152 0.000 1.325 40 Y CB -1.876 36.632 38.460 0.080 0.000 1.976 40 Y HN 0.361 nan 8.280 nan 0.000 0.273 41 Y N 3.165 123.689 120.300 0.374 0.000 2.562 41 Y HA 0.826 5.375 4.550 -0.001 0.000 0.345 41 Y C -0.965 175.113 175.900 0.296 0.000 1.045 41 Y CA -2.024 56.337 58.100 0.435 0.000 1.028 41 Y CB 1.211 40.165 38.460 0.822 0.000 1.297 41 Y HN 0.272 nan 8.280 nan 0.000 0.463 42 I N 4.544 125.170 120.570 0.092 0.000 2.325 42 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 42 I C 0.445 176.690 176.117 0.214 0.000 1.019 42 I CA -0.082 61.263 61.300 0.075 0.000 1.302 42 I CB 1.448 39.379 38.000 -0.114 0.000 1.401 42 I HN 0.678 nan 8.210 nan 0.000 0.485 43 V N 5.252 125.358 119.914 0.319 0.000 2.725 43 V HA 0.127 4.247 4.120 -0.000 0.000 0.247 43 V C 0.585 176.769 176.094 0.150 0.000 1.058 43 V CA 1.072 63.542 62.300 0.284 0.000 1.080 43 V CB -0.445 31.523 31.823 0.243 0.000 0.713 43 V HN 0.724 nan 8.190 nan 0.000 0.465 44 K N -1.363 119.104 120.400 0.112 0.000 2.584 44 K HA 0.507 4.827 4.320 -0.000 0.000 0.260 44 K C -0.313 176.323 176.600 0.060 0.000 0.949 44 K CA 0.241 56.571 56.287 0.071 0.000 0.888 44 K CB 1.910 34.455 32.500 0.075 0.000 1.330 44 K HN 0.303 nan 8.250 nan 0.000 0.432 45 G N 1.061 109.881 108.800 0.033 0.000 2.396 45 G HA2 0.041 4.001 3.960 -0.000 0.000 0.254 45 G HA3 0.041 4.001 3.960 -0.000 0.000 0.254 45 G C -1.286 173.624 174.900 0.017 0.000 1.248 45 G CA -0.377 44.741 45.100 0.030 0.000 1.033 45 G HN 0.980 nan 8.290 nan 0.000 0.502 46 S N -1.644 114.072 115.700 0.027 0.000 2.588 46 S HA 0.980 5.450 4.470 -0.000 0.000 0.275 46 S C -0.339 174.293 174.600 0.053 0.000 1.130 46 S CA 0.378 58.602 58.200 0.041 0.000 0.855 46 S CB 1.861 65.092 63.200 0.052 0.000 1.116 46 S HN 2.451 nan 8.310 nan 0.000 0.472 47 V N -2.246 117.706 119.914 0.064 0.000 3.181 47 V HA 1.045 5.165 4.120 -0.000 0.000 0.308 47 V C -0.500 175.592 176.094 -0.002 0.000 1.214 47 V CA -0.760 61.550 62.300 0.018 0.000 1.053 47 V CB 1.072 32.861 31.823 -0.057 0.000 1.069 47 V HN 1.755 nan 8.190 nan 0.000 0.441 48 A N 0.906 123.656 122.820 -0.117 0.000 2.401 48 A HA 0.874 5.194 4.320 -0.000 0.000 0.310 48 A C -0.853 176.598 177.584 -0.222 0.000 1.075 48 A CA -0.731 51.102 52.037 -0.341 0.000 0.746 48 A CB 2.023 20.734 19.000 -0.482 0.000 1.277 48 A HN 1.514 nan 8.150 nan 0.000 0.425 49 V N 3.925 123.697 119.914 -0.237 0.000 2.304 49 V HA 0.270 4.390 4.120 -0.000 0.000 0.269 49 V C -0.549 175.500 176.094 -0.075 0.000 1.036 49 V CA -0.443 61.795 62.300 -0.104 0.000 0.840 49 V CB 0.442 32.222 31.823 -0.071 0.000 1.036 49 V HN 0.646 nan 8.190 nan 0.000 0.466 50 L N 6.674 127.899 121.223 0.004 0.000 2.343 50 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 50 L C -0.179 176.779 176.870 0.147 0.000 1.056 50 L CA -0.240 54.607 54.840 0.013 0.000 0.804 50 L CB 1.266 43.285 42.059 -0.068 0.000 1.203 50 L HN 0.679 nan 8.230 nan 0.000 0.440 51 I N -0.751 119.871 120.570 0.087 0.000 3.102 51 I HA 0.572 4.742 4.170 -0.000 0.000 0.310 51 I C -0.739 175.417 176.117 0.065 0.000 1.246 51 I CA -0.873 60.522 61.300 0.157 0.000 0.979 51 I CB 2.024 40.100 38.000 0.127 0.000 1.267 51 I HN 0.348 nan 8.210 nan 0.000 0.451 52 K N 2.156 122.611 120.400 0.092 0.000 2.182 52 K HA 0.422 4.742 4.320 -0.000 0.000 0.262 52 K C -1.132 175.497 176.600 0.048 0.000 0.957 52 K CA -0.759 55.551 56.287 0.037 0.000 0.842 52 K CB 1.384 33.900 32.500 0.027 0.000 1.099 52 K HN 0.846 nan 8.250 nan 0.000 0.438 53 D N 1.379 121.796 120.400 0.028 0.000 2.478 53 D HA 0.043 4.683 4.640 -0.000 0.000 0.274 53 D C -0.394 175.921 176.300 0.025 0.000 1.234 53 D CA -0.449 53.568 54.000 0.028 0.000 1.069 53 D CB 0.308 41.121 40.800 0.022 0.000 1.113 53 D HN 0.297 nan 8.370 nan 0.000 0.571 54 E N -0.508 119.705 120.200 0.022 0.000 2.376 54 E HA 0.141 4.491 4.350 -0.000 0.000 0.266 54 E C 0.164 176.772 176.600 0.013 0.000 1.009 54 E CA 0.159 56.570 56.400 0.018 0.000 0.902 54 E CB 0.663 30.372 29.700 0.016 0.000 0.972 54 E HN 0.410 nan 8.360 nan 0.000 0.439 55 E N 1.258 121.465 120.200 0.011 0.000 4.056 55 E HA -0.143 4.207 4.350 -0.000 0.000 0.188 55 E C 0.312 176.914 176.600 0.003 0.000 0.705 55 E CA 0.888 57.292 56.400 0.007 0.000 2.666 55 E CB -1.245 28.459 29.700 0.006 0.000 1.509 55 E HN 0.927 nan 8.360 nan 0.000 0.672 56 G N 2.346 111.149 108.800 0.004 0.000 2.546 56 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.285 56 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.285 56 G C -0.356 174.534 174.900 -0.017 0.000 1.105 56 G CA 0.965 46.062 45.100 -0.005 0.000 1.189 56 G HN 0.061 nan 8.290 nan 0.000 0.534 57 K N 0.236 120.626 120.400 -0.017 0.000 2.427 57 K HA 0.292 4.612 4.320 -0.000 0.000 0.252 57 K C 0.121 176.699 176.600 -0.036 0.000 0.931 57 K CA -0.911 55.362 56.287 -0.024 0.000 0.793 57 K CB 1.916 34.412 32.500 -0.007 0.000 1.211 57 K HN 0.334 nan 8.250 nan 0.000 0.426 58 E N 3.078 123.244 120.200 -0.056 0.000 2.463 58 E HA -0.082 4.268 4.350 -0.000 0.000 0.248 58 E C -0.507 176.069 176.600 -0.039 0.000 1.106 58 E CA 0.581 56.938 56.400 -0.072 0.000 0.946 58 E CB 0.341 29.986 29.700 -0.092 0.000 0.971 58 E HN 0.273 nan 8.360 nan 0.000 0.478 59 M N 5.655 125.238 119.600 -0.028 0.000 2.066 59 M HA 0.249 4.729 4.480 -0.000 0.000 0.340 59 M C -0.800 175.486 176.300 -0.023 0.000 1.053 59 M CA -0.639 54.656 55.300 -0.008 0.000 0.983 59 M CB 0.532 33.138 32.600 0.009 0.000 1.520 59 M HN 0.287 nan 8.290 nan 0.000 0.428 60 I N 5.610 126.160 120.570 -0.035 0.000 2.638 60 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 60 I C 0.583 176.667 176.117 -0.056 0.000 1.088 60 I CA 0.224 61.472 61.300 -0.086 0.000 1.397 60 I CB 1.397 39.326 38.000 -0.120 0.000 1.414 60 I HN 0.958 nan 8.210 nan 0.000 0.566 61 L N 3.008 124.179 121.223 -0.086 0.000 2.653 61 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 61 L C 0.640 177.485 176.870 -0.042 0.000 1.055 61 L CA 0.410 55.227 54.840 -0.038 0.000 0.880 61 L CB 0.711 42.760 42.059 -0.017 0.000 1.195 61 L HN 0.721 nan 8.230 nan 0.000 0.492 62 S N -1.899 113.728 115.700 -0.122 0.000 2.645 62 S HA 0.463 4.933 4.470 -0.000 0.000 0.268 62 S C -2.129 172.331 174.600 -0.232 0.000 1.110 62 S CA -0.508 57.647 58.200 -0.075 0.000 0.823 62 S CB 0.844 64.040 63.200 -0.006 0.000 1.091 62 S HN 0.011 nan 8.310 nan 0.000 0.466 63 Y N 1.174 121.465 120.300 -0.015 0.000 2.429 63 Y HA 0.670 5.220 4.550 0.000 0.000 0.342 63 Y C -0.284 175.598 175.900 -0.031 0.000 1.004 63 Y CA -0.769 57.316 58.100 -0.026 0.000 1.075 63 Y CB 1.724 40.164 38.460 -0.032 0.000 1.214 63 Y HN 0.514 nan 8.280 nan 0.000 0.455 64 L N 4.348 125.628 121.223 0.096 0.000 2.319 64 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 64 L C -0.943 175.929 176.870 0.002 0.000 1.005 64 L CA -0.760 54.094 54.840 0.023 0.000 0.828 64 L CB 1.095 43.146 42.059 -0.013 0.000 1.227 64 L HN 0.660 nan 8.230 nan 0.000 0.415 65 N N 1.555 120.237 118.700 -0.029 0.000 2.477 65 N HA 0.191 4.931 4.740 -0.000 0.000 0.284 65 N C -0.464 174.983 175.510 -0.105 0.000 1.182 65 N CA -0.748 52.274 53.050 -0.045 0.000 0.949 65 N CB 0.877 39.342 38.487 -0.036 0.000 1.204 65 N HN 0.488 nan 8.380 nan 0.000 0.526 66 Q N 0.032 119.785 119.800 -0.079 0.000 2.757 66 Q HA 0.037 4.377 4.340 -0.000 0.000 0.366 66 Q C 0.564 176.459 176.000 -0.174 0.000 1.083 66 Q CA 1.450 57.196 55.803 -0.096 0.000 1.146 66 Q CB -0.371 28.349 28.738 -0.030 0.000 1.060 66 Q HN 0.891 nan 8.270 nan 0.000 0.416 67 G N 3.182 111.781 108.800 -0.334 0.000 2.159 67 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.227 67 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.227 67 G C -0.610 173.934 174.900 -0.593 0.000 0.986 67 G CA 0.016 44.864 45.100 -0.420 0.000 0.651 67 G HN 0.682 nan 8.290 nan 0.000 0.523 68 D N -0.601 119.429 120.400 -0.617 0.000 2.340 68 D HA 0.715 5.355 4.640 -0.000 0.000 0.243 68 D C -0.469 175.500 176.300 -0.552 0.000 0.988 68 D CA -0.311 53.397 54.000 -0.487 0.000 0.959 68 D CB 0.947 41.621 40.800 -0.210 0.000 1.226 68 D HN -0.067 nan 8.370 nan 0.000 0.509 69 F N 0.750 120.656 119.950 -0.074 0.000 2.426 69 F HA 0.421 4.948 4.527 0.000 0.000 0.348 69 F C 0.538 176.366 175.800 0.047 0.000 1.124 69 F CA -0.897 57.124 58.000 0.036 0.000 1.008 69 F CB 0.676 39.743 39.000 0.112 0.000 1.139 69 F HN 0.040 nan 8.300 nan 0.000 0.452 70 I N 2.214 122.970 120.570 0.310 0.000 2.638 70 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 70 I C 1.011 177.248 176.117 0.200 0.000 1.088 70 I CA -0.543 60.882 61.300 0.209 0.000 1.397 70 I CB 0.367 38.500 38.000 0.222 0.000 1.414 70 I HN 0.795 nan 8.210 nan 0.000 0.566 71 G N 4.887 113.782 108.800 0.157 0.000 2.203 71 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.227 71 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.227 71 G C 0.740 175.717 174.900 0.129 0.000 0.477 71 G CA 0.467 45.659 45.100 0.153 0.000 1.025 71 G HN 0.878 nan 8.290 nan 0.000 0.388 72 E N 2.088 122.341 120.200 0.088 0.000 2.256 72 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 72 E C 2.671 179.309 176.600 0.064 0.000 0.908 72 E CA 0.445 56.826 56.400 -0.031 0.000 0.915 72 E CB -0.508 29.230 29.700 0.064 0.000 0.890 72 E HN 0.603 nan 8.360 nan 0.000 0.484 73 L N 1.573 122.913 121.223 0.195 0.000 2.198 73 L HA -0.199 4.141 4.340 -0.000 0.000 0.218 73 L C 2.494 179.493 176.870 0.214 0.000 1.084 73 L CA 1.845 56.833 54.840 0.246 0.000 0.779 73 L CB -1.152 41.000 42.059 0.156 0.000 0.890 73 L HN 0.254 nan 8.230 nan 0.000 0.439 74 G N -0.208 108.697 108.800 0.174 0.000 2.448 74 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 74 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 74 G C 1.546 176.614 174.900 0.281 0.000 1.135 74 G CA 0.399 45.626 45.100 0.212 0.000 0.784 74 G HN 0.237 nan 8.290 nan 0.000 0.543 75 L N -0.052 121.160 121.223 -0.018 0.000 2.131 75 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 75 L C 1.786 178.428 176.870 -0.380 0.000 1.092 75 L CA 1.361 55.926 54.840 -0.460 0.000 0.759 75 L CB -0.385 40.944 42.059 -1.215 0.000 0.903 75 L HN 0.221 nan 8.230 nan 0.000 0.435 76 F N 0.512 120.491 119.950 0.050 0.000 2.773 76 F HA 0.180 4.707 4.527 -0.000 0.000 0.304 76 F C 0.351 176.181 175.800 0.050 0.000 1.129 76 F CA -0.137 57.888 58.000 0.042 0.000 1.378 76 F CB -0.354 38.664 39.000 0.030 0.000 1.095 76 F HN 0.259 nan 8.300 nan 0.000 0.565 77 E N -0.797 119.502 120.200 0.165 0.000 2.829 77 E HA 0.158 4.508 4.350 -0.000 0.000 0.369 77 E C -1.100 175.547 176.600 0.078 0.000 1.097 77 E CA -0.473 55.996 56.400 0.115 0.000 0.822 77 E CB -0.382 29.385 29.700 0.113 0.000 1.502 77 E HN 0.267 nan 8.360 nan 0.000 0.387 78 E N 0.977 121.217 120.200 0.067 0.000 2.417 78 E HA 0.109 4.459 4.350 -0.000 0.000 0.261 78 E C 1.219 177.818 176.600 -0.001 0.000 1.000 78 E CA 0.366 56.785 56.400 0.031 0.000 0.919 78 E CB 0.711 30.427 29.700 0.027 0.000 0.955 78 E HN 0.620 nan 8.360 nan 0.000 0.455 79 G N 3.112 111.899 108.800 -0.023 0.000 2.559 79 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 79 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 79 G C 1.337 176.210 174.900 -0.046 0.000 1.126 79 G CA 0.155 45.229 45.100 -0.042 0.000 0.778 79 G HN 0.504 nan 8.290 nan 0.000 0.543 80 Q N 1.819 121.601 119.800 -0.029 0.000 2.230 80 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 80 Q C 0.911 176.886 176.000 -0.041 0.000 0.963 80 Q CA 0.915 56.704 55.803 -0.024 0.000 0.866 80 Q CB -0.702 28.035 28.738 -0.001 0.000 0.931 80 Q HN 0.653 nan 8.270 nan 0.000 0.452 81 E N 1.615 121.779 120.200 -0.060 0.000 2.468 81 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 81 E C -0.150 176.393 176.600 -0.096 0.000 1.192 81 E CA -0.160 56.195 56.400 -0.075 0.000 1.016 81 E CB 0.276 29.925 29.700 -0.085 0.000 0.980 81 E HN 0.077 nan 8.360 nan 0.000 0.467 82 R N 0.877 121.310 120.500 -0.112 0.000 2.585 82 R HA 0.152 4.492 4.340 -0.000 0.000 0.288 82 R C -1.481 174.751 176.300 -0.113 0.000 1.194 82 R CA -0.441 55.607 56.100 -0.088 0.000 1.006 82 R CB 1.002 31.232 30.300 -0.116 0.000 1.229 82 R HN 0.570 nan 8.270 nan 0.000 0.412 83 S N 3.507 119.161 115.700 -0.077 0.000 2.560 83 S HA 0.502 4.972 4.470 -0.000 0.000 0.323 83 S C -0.357 174.207 174.600 -0.059 0.000 1.191 83 S CA 0.783 58.937 58.200 -0.076 0.000 1.231 83 S CB -0.998 62.187 63.200 -0.025 0.000 1.224 83 S HN 1.569 nan 8.310 nan 0.000 0.545 84 A N 5.191 127.936 122.820 -0.124 0.000 2.384 84 A HA 0.065 4.385 4.320 -0.000 0.000 0.672 84 A C -0.063 177.523 177.584 0.003 0.000 0.141 84 A CA -0.692 51.360 52.037 0.026 0.000 0.086 84 A CB -1.198 17.845 19.000 0.071 0.000 3.885 84 A HN 0.753 nan 8.150 nan 0.000 0.540 85 W N 1.108 122.372 121.300 -0.059 0.000 2.005 85 W HA 0.423 5.082 4.660 -0.000 0.000 0.358 85 W C 0.294 176.729 176.519 -0.140 0.000 1.343 85 W CA 0.234 57.518 57.345 -0.102 0.000 1.355 85 W CB 0.724 30.130 29.460 -0.090 0.000 1.263 85 W HN 0.784 nan 8.180 nan 0.000 0.643 86 V N 1.786 121.725 119.914 0.042 0.000 2.569 86 V HA 0.376 4.495 4.120 -0.000 0.000 0.301 86 V C -0.418 175.610 176.094 -0.111 0.000 1.044 86 V CA -0.870 61.380 62.300 -0.083 0.000 0.874 86 V CB 1.811 33.512 31.823 -0.202 0.000 1.002 86 V HN 0.444 nan 8.190 nan 0.000 0.424 87 R N 3.002 123.449 120.500 -0.088 0.000 2.513 87 R HA 0.728 5.068 4.340 -0.000 0.000 0.301 87 R C -0.177 176.084 176.300 -0.065 0.000 0.968 87 R CA -0.640 55.413 56.100 -0.077 0.000 0.872 87 R CB 2.199 32.466 30.300 -0.056 0.000 1.177 87 R HN 0.819 nan 8.270 nan 0.000 0.444 88 A N 2.931 125.719 122.820 -0.053 0.000 2.505 88 A HA -0.010 4.310 4.320 -0.000 0.000 0.271 88 A C 1.099 178.693 177.584 0.017 0.000 1.112 88 A CA 0.261 52.292 52.037 -0.010 0.000 0.781 88 A CB 0.067 19.085 19.000 0.031 0.000 1.059 88 A HN 0.896 nan 8.150 nan 0.000 0.508 89 K N 1.725 122.147 120.400 0.038 0.000 2.228 89 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 89 K C 0.487 177.113 176.600 0.043 0.000 1.051 89 K CA 1.590 57.914 56.287 0.061 0.000 0.960 89 K CB 0.051 32.634 32.500 0.138 0.000 0.743 89 K HN 0.836 nan 8.250 nan 0.000 0.458 90 T N -2.356 112.223 114.554 0.041 0.000 2.909 90 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 90 T C -0.652 174.076 174.700 0.047 0.000 1.073 90 T CA -0.905 61.216 62.100 0.034 0.000 0.999 90 T CB 1.782 70.665 68.868 0.025 0.000 1.098 90 T HN 0.134 nan 8.240 nan 0.000 0.477 91 A N 1.705 124.553 122.820 0.048 0.000 2.573 91 A HA 0.489 4.809 4.320 -0.000 0.000 0.250 91 A C 0.923 178.552 177.584 0.075 0.000 1.049 91 A CA -0.103 51.973 52.037 0.064 0.000 0.767 91 A CB -1.736 17.294 19.000 0.049 0.000 0.965 91 A HN 1.803 nan 8.150 nan 0.000 0.514 92 C N 1.180 120.547 119.300 0.112 0.000 3.173 92 C HA 0.807 5.267 4.460 -0.000 0.000 0.310 92 C C -0.640 174.462 174.990 0.187 0.000 1.306 92 C CA -1.026 58.066 59.018 0.122 0.000 1.426 92 C CB 0.959 28.757 27.740 0.097 0.000 1.800 92 C HN 0.840 nan 8.230 nan 0.000 0.470 93 E N 0.765 121.067 120.200 0.170 0.000 2.175 93 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 93 E C -1.036 175.718 176.600 0.256 0.000 0.969 93 E CA -0.497 56.028 56.400 0.209 0.000 0.796 93 E CB 2.005 31.795 29.700 0.149 0.000 1.104 93 E HN 0.555 nan 8.360 nan 0.000 0.395 94 V N 1.805 121.934 119.914 0.359 0.000 2.638 94 V HA 0.580 4.699 4.120 -0.000 0.000 0.306 94 V C -0.320 176.021 176.094 0.413 0.000 1.052 94 V CA -0.934 61.582 62.300 0.361 0.000 0.885 94 V CB 1.739 33.711 31.823 0.248 0.000 0.999 94 V HN 0.789 nan 8.190 nan 0.000 0.424 95 A N 3.999 127.049 122.820 0.382 0.000 2.306 95 A HA 0.869 5.189 4.320 -0.000 0.000 0.314 95 A C -0.143 177.626 177.584 0.309 0.000 1.164 95 A CA -0.480 51.728 52.037 0.285 0.000 0.822 95 A CB 0.700 19.789 19.000 0.149 0.000 1.130 95 A HN 1.006 nan 8.150 nan 0.000 0.496 96 E N 1.470 121.813 120.200 0.239 0.000 2.290 96 E HA 0.656 5.005 4.350 -0.000 0.000 0.274 96 E C -1.659 174.939 176.600 -0.003 0.000 0.889 96 E CA -0.551 55.923 56.400 0.124 0.000 0.760 96 E CB 1.770 31.558 29.700 0.146 0.000 1.206 96 E HN 0.552 nan 8.360 nan 0.000 0.419 97 I N 2.092 122.590 120.570 -0.120 0.000 2.499 97 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 97 I C -0.713 175.351 176.117 -0.090 0.000 1.048 97 I CA -0.704 60.509 61.300 -0.144 0.000 1.062 97 I CB 1.977 39.798 38.000 -0.299 0.000 1.238 97 I HN 0.678 nan 8.210 nan 0.000 0.426 98 S N 6.409 122.086 115.700 -0.039 0.000 3.298 98 S HA -0.147 4.323 4.470 -0.000 0.000 0.389 98 S C -0.076 174.559 174.600 0.058 0.000 1.186 98 S CA 0.349 58.547 58.200 -0.003 0.000 1.034 98 S CB -0.467 62.729 63.200 -0.006 0.000 0.735 98 S HN 0.511 nan 8.310 nan 0.000 0.510 99 Y N 2.684 122.885 120.300 -0.164 0.000 2.990 99 Y HA 0.014 4.565 4.550 0.000 0.000 0.360 99 Y C 1.497 177.346 175.900 -0.085 0.000 1.130 99 Y CA 0.116 58.125 58.100 -0.150 0.000 2.047 99 Y CB -0.211 38.149 38.460 -0.168 0.000 2.189 99 Y HN 0.711 nan 8.280 nan 0.000 0.406 100 K N -0.233 120.228 120.400 0.102 0.000 2.603 100 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 100 K C 1.437 178.053 176.600 0.028 0.000 1.500 100 K CA 0.034 56.352 56.287 0.053 0.000 1.059 100 K CB 0.526 33.036 32.500 0.017 0.000 1.416 100 K HN 0.252 nan 8.250 nan 0.000 0.562 101 K N 0.052 120.457 120.400 0.009 0.000 2.029 101 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 101 K C 0.600 177.200 176.600 -0.001 0.000 1.042 101 K CA 0.696 56.962 56.287 -0.034 0.000 0.949 101 K CB -0.023 32.410 32.500 -0.112 0.000 0.740 101 K HN -0.049 nan 8.250 nan 0.000 0.442 102 F N 2.186 122.046 119.950 -0.149 0.000 2.625 102 F HA 0.003 4.529 4.527 -0.001 0.000 0.373 102 F C 0.901 176.617 175.800 -0.140 0.000 1.158 102 F CA 0.545 58.456 58.000 -0.150 0.000 1.354 102 F CB -0.117 38.752 39.000 -0.219 0.000 1.692 102 F HN -0.029 nan 8.300 nan 0.000 0.634 103 R N -0.067 120.468 120.500 0.058 0.000 2.495 103 R HA 0.076 4.416 4.340 -0.000 0.000 0.299 103 R C 1.180 177.473 176.300 -0.013 0.000 0.902 103 R CA 0.258 56.382 56.100 0.041 0.000 1.103 103 R CB 0.454 30.788 30.300 0.057 0.000 1.750 103 R HN 0.433 nan 8.270 nan 0.000 0.480 104 Q N 0.202 119.984 119.800 -0.031 0.000 2.525 104 Q HA 0.239 4.579 4.340 -0.000 0.000 0.203 104 Q C 1.914 177.905 176.000 -0.014 0.000 0.947 104 Q CA 0.119 55.915 55.803 -0.012 0.000 0.881 104 Q CB 0.358 29.099 28.738 0.004 0.000 1.049 104 Q HN 0.032 nan 8.270 nan 0.000 0.600 105 L N 1.271 122.466 121.223 -0.047 0.000 2.095 105 L HA -0.349 3.991 4.340 -0.000 0.000 0.229 105 L C 2.368 179.263 176.870 0.043 0.000 1.097 105 L CA 1.565 56.396 54.840 -0.015 0.000 0.813 105 L CB -0.797 41.092 42.059 -0.285 0.000 0.907 105 L HN 0.340 nan 8.230 nan 0.000 0.445 106 I N -0.900 119.579 120.570 -0.151 0.000 2.248 106 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 106 I C 2.603 178.716 176.117 -0.007 0.000 1.107 106 I CA 1.182 62.414 61.300 -0.113 0.000 1.373 106 I CB -0.387 37.506 38.000 -0.178 0.000 1.055 106 I HN 0.447 nan 8.210 nan 0.000 0.418 107 Q N 0.003 119.809 119.800 0.011 0.000 2.291 107 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 107 Q C 2.340 178.369 176.000 0.048 0.000 0.970 107 Q CA 1.158 56.978 55.803 0.028 0.000 0.876 107 Q CB -0.174 28.581 28.738 0.029 0.000 0.935 107 Q HN 0.454 nan 8.270 nan 0.000 0.455 108 V N 0.577 120.552 119.914 0.102 0.000 2.374 108 V HA 0.019 4.139 4.120 -0.000 0.000 0.241 108 V C 0.838 176.945 176.094 0.022 0.000 1.034 108 V CA 0.886 63.251 62.300 0.107 0.000 1.037 108 V CB 0.040 32.029 31.823 0.275 0.000 0.682 108 V HN 0.245 nan 8.190 nan 0.000 0.463 109 N N -0.321 118.436 118.700 0.094 0.000 2.685 109 N HA 0.269 5.008 4.740 -0.000 0.000 0.252 109 N C -2.700 172.850 175.510 0.066 0.000 1.261 109 N CA -1.262 51.783 53.050 -0.009 0.000 0.768 109 N CB 1.802 40.140 38.487 -0.250 0.000 1.304 109 N HN 0.019 nan 8.380 nan 0.000 0.536 110 P HA -0.039 nan 4.420 nan 0.000 0.261 110 P C 0.744 178.055 177.300 0.019 0.000 1.288 110 P CA 0.505 63.612 63.100 0.012 0.000 0.751 110 P CB 0.351 32.057 31.700 0.009 0.000 1.103 111 D N -0.316 120.101 120.400 0.029 0.000 2.103 111 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 111 D C 1.681 177.997 176.300 0.027 0.000 0.978 111 D CA 1.094 55.109 54.000 0.026 0.000 0.829 111 D CB -0.032 40.779 40.800 0.018 0.000 0.981 111 D HN 0.026 nan 8.370 nan 0.000 0.464 112 I N 1.153 121.723 120.570 0.001 0.000 2.208 112 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 112 I C 2.413 178.563 176.117 0.056 0.000 1.097 112 I CA 0.577 61.834 61.300 -0.072 0.000 1.363 112 I CB -0.674 37.184 38.000 -0.237 0.000 1.051 112 I HN 0.109 nan 8.210 nan 0.000 0.413 113 L N -0.416 120.819 121.223 0.021 0.000 2.079 113 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 113 L C 2.342 179.307 176.870 0.158 0.000 1.081 113 L CA 1.885 56.792 54.840 0.111 0.000 0.752 113 L CB -0.568 41.525 42.059 0.057 0.000 0.896 113 L HN 0.172 nan 8.230 nan 0.000 0.433 114 M N -0.640 119.028 119.600 0.114 0.000 2.065 114 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 114 M C 2.400 178.795 176.300 0.159 0.000 1.069 114 M CA 1.774 57.141 55.300 0.112 0.000 1.110 114 M CB -0.950 31.693 32.600 0.072 0.000 1.328 114 M HN 0.314 nan 8.290 nan 0.000 0.405 115 R N 0.038 120.651 120.500 0.189 0.000 2.103 115 R HA -0.175 4.164 4.340 -0.000 0.000 0.242 115 R C 2.264 178.793 176.300 0.382 0.000 1.142 115 R CA 1.399 57.642 56.100 0.238 0.000 0.960 115 R CB -0.857 29.596 30.300 0.255 0.000 0.858 115 R HN 0.363 nan 8.270 nan 0.000 0.439 116 L N 0.692 122.274 121.223 0.599 0.000 2.093 116 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 116 L C 1.951 179.053 176.870 0.387 0.000 1.085 116 L CA 1.424 56.695 54.840 0.719 0.000 0.755 116 L CB -0.049 42.206 42.059 0.327 0.000 0.904 116 L HN 0.064 nan 8.230 nan 0.000 0.435 117 S N -0.033 115.828 115.700 0.268 0.000 2.406 117 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 117 S C 2.082 176.760 174.600 0.131 0.000 1.020 117 S CA 0.816 59.123 58.200 0.179 0.000 0.965 117 S CB -0.260 63.023 63.200 0.137 0.000 0.798 117 S HN 0.644 nan 8.310 nan 0.000 0.488 118 A N 1.958 124.855 122.820 0.128 0.000 1.865 118 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 118 A C 2.123 179.747 177.584 0.067 0.000 1.191 118 A CA 1.571 53.656 52.037 0.081 0.000 0.623 118 A CB -0.797 18.244 19.000 0.068 0.000 0.826 118 A HN 0.515 nan 8.150 nan 0.000 0.444 119 Q N -0.958 118.889 119.800 0.078 0.000 2.045 119 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 119 Q C 2.260 178.297 176.000 0.062 0.000 0.991 119 Q CA 1.990 57.824 55.803 0.051 0.000 0.851 119 Q CB -0.357 28.413 28.738 0.053 0.000 0.911 119 Q HN 0.710 nan 8.270 nan 0.000 0.418 120 M N -0.175 119.482 119.600 0.095 0.000 2.202 120 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 120 M C 2.316 178.646 176.300 0.050 0.000 1.063 120 M CA 1.354 56.702 55.300 0.079 0.000 1.097 120 M CB -0.369 32.288 32.600 0.095 0.000 1.382 120 M HN 0.286 nan 8.290 nan 0.000 0.413 121 A N 0.943 123.791 122.820 0.047 0.000 1.858 121 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 121 A C 2.133 179.731 177.584 0.024 0.000 1.190 121 A CA 1.579 53.635 52.037 0.030 0.000 0.617 121 A CB -0.609 18.409 19.000 0.030 0.000 0.827 121 A HN 0.462 nan 8.150 nan 0.000 0.443 122 R N -0.925 119.589 120.500 0.024 0.000 2.091 122 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 122 R C 2.470 178.782 176.300 0.019 0.000 1.136 122 R CA 1.488 57.598 56.100 0.017 0.000 0.959 122 R CB -0.385 29.921 30.300 0.011 0.000 0.856 122 R HN 0.486 nan 8.270 nan 0.000 0.437 123 R N 1.000 121.515 120.500 0.025 0.000 2.127 123 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 123 R C 2.155 178.471 176.300 0.027 0.000 1.134 123 R CA 1.097 57.214 56.100 0.028 0.000 0.975 123 R CB -0.135 30.187 30.300 0.037 0.000 0.865 123 R HN 0.238 nan 8.270 nan 0.000 0.447 124 L N -0.081 121.157 121.223 0.024 0.000 2.313 124 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 124 L C 2.349 179.229 176.870 0.015 0.000 1.119 124 L CA 0.744 55.596 54.840 0.019 0.000 0.809 124 L CB -0.171 41.897 42.059 0.015 0.000 0.933 124 L HN 0.230 nan 8.230 nan 0.000 0.449 125 Q N -0.125 119.684 119.800 0.015 0.000 2.124 125 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 125 Q C 2.083 178.090 176.000 0.012 0.000 0.977 125 Q CA 1.548 57.358 55.803 0.011 0.000 0.850 125 Q CB -0.056 28.688 28.738 0.011 0.000 0.901 125 Q HN 0.292 nan 8.270 nan 0.000 0.429 126 V N -0.236 119.688 119.914 0.017 0.000 2.515 126 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 126 V C 2.048 178.154 176.094 0.020 0.000 1.058 126 V CA 1.982 64.293 62.300 0.019 0.000 1.064 126 V CB -0.813 31.026 31.823 0.025 0.000 0.675 126 V HN 0.435 nan 8.190 nan 0.000 0.461 127 T N 0.076 114.642 114.554 0.020 0.000 2.643 127 T HA -0.182 4.168 4.350 -0.000 0.000 0.264 127 T C 2.127 176.836 174.700 0.014 0.000 1.045 127 T CA 2.035 64.147 62.100 0.020 0.000 1.155 127 T CB -0.315 68.564 68.868 0.019 0.000 0.863 127 T HN 0.511 nan 8.240 nan 0.000 0.420 128 S N 1.382 117.088 115.700 0.008 0.000 2.419 128 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 128 S C 1.730 176.327 174.600 -0.004 0.000 1.016 128 S CA 0.809 59.010 58.200 0.002 0.000 0.974 128 S CB -0.348 62.852 63.200 -0.000 0.000 0.786 128 S HN 0.582 nan 8.310 nan 0.000 0.492 129 E N 0.763 120.963 120.200 -0.001 0.000 2.533 129 E HA 0.006 4.356 4.350 -0.000 0.000 0.201 129 E C 0.383 176.976 176.600 -0.011 0.000 1.097 129 E CA 0.545 56.942 56.400 -0.006 0.000 0.887 129 E CB 0.096 29.796 29.700 0.001 0.000 0.855 129 E HN 0.463 nan 8.360 nan 0.000 0.540 134 L N -0.116 121.158 121.223 0.085 0.000 2.012 134 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 134 L C 2.571 179.486 176.870 0.075 0.000 1.073 134 L CA 2.401 57.282 54.840 0.070 0.000 0.748 134 L CB -0.887 41.197 42.059 0.043 0.000 0.891 134 L HN 0.809 nan 8.230 nan 0.000 0.431 135 A N -0.136 122.732 122.820 0.081 0.000 1.948 135 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 135 A C 2.184 179.829 177.584 0.102 0.000 1.177 135 A CA 1.947 54.029 52.037 0.075 0.000 0.636 135 A CB -0.885 18.159 19.000 0.074 0.000 0.815 135 A HN 0.433 nan 8.150 nan 0.000 0.449 136 F N 0.331 120.282 119.950 0.002 0.000 2.146 136 F HA -0.052 4.475 4.527 0.000 0.000 0.298 136 F C 1.869 177.670 175.800 0.002 0.000 1.096 136 F CA 1.521 59.522 58.000 0.002 0.000 1.275 136 F CB -0.245 38.757 39.000 0.002 0.000 1.008 136 F HN 0.130 nan 8.300 nan 0.000 0.480 137 L N -0.186 121.048 121.223 0.019 0.000 2.131 137 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 137 L C 2.096 178.899 176.870 -0.112 0.000 1.092 137 L CA 1.359 56.156 54.840 -0.072 0.000 0.759 137 L CB -0.770 41.310 42.059 0.035 0.000 0.903 137 L HN 0.116 nan 8.230 nan 0.000 0.435 138 D N -0.082 120.277 120.400 -0.070 0.000 2.097 138 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 138 D C 2.198 178.438 176.300 -0.100 0.000 0.989 138 D CA 1.112 55.076 54.000 -0.061 0.000 0.827 138 D CB 0.112 40.896 40.800 -0.027 0.000 0.966 138 D HN 0.011 nan 8.370 nan 0.000 0.456 139 V N 0.245 120.075 119.914 -0.139 0.000 2.427 139 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 139 V C 2.465 178.428 176.094 -0.220 0.000 1.051 139 V CA 1.939 64.144 62.300 -0.159 0.000 1.048 139 V CB -0.846 30.884 31.823 -0.155 0.000 0.666 139 V HN 0.241 nan 8.190 nan 0.000 0.456 140 T N 0.629 114.974 114.554 -0.348 0.000 2.720 140 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 140 T C 1.931 176.529 174.700 -0.170 0.000 1.037 140 T CA 1.689 63.594 62.100 -0.326 0.000 1.144 140 T CB -0.649 67.976 68.868 -0.405 0.000 0.864 140 T HN 0.621 nan 8.240 nan 0.000 0.444 141 G N 1.216 109.938 108.800 -0.131 0.000 2.402 141 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 141 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 141 G C 1.733 176.592 174.900 -0.068 0.000 1.162 141 G CA 0.170 45.223 45.100 -0.079 0.000 0.777 141 G HN 0.398 nan 8.290 nan 0.000 0.539 142 R N -0.127 120.329 120.500 -0.073 0.000 2.081 142 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 142 R C 2.561 178.826 176.300 -0.058 0.000 1.131 142 R CA 1.132 57.197 56.100 -0.057 0.000 0.960 142 R CB -0.409 29.858 30.300 -0.055 0.000 0.856 142 R HN 0.384 nan 8.270 nan 0.000 0.436 143 I N 0.533 121.058 120.570 -0.074 0.000 2.252 143 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 143 I C 2.626 178.708 176.117 -0.059 0.000 1.102 143 I CA 1.094 62.354 61.300 -0.067 0.000 1.385 143 I CB -0.430 37.521 38.000 -0.081 0.000 1.064 143 I HN 0.170 nan 8.210 nan 0.000 0.414 144 A N 0.193 122.976 122.820 -0.062 0.000 1.940 144 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 144 A C 2.320 179.881 177.584 -0.039 0.000 1.176 144 A CA 1.955 53.963 52.037 -0.049 0.000 0.631 144 A CB -0.712 18.261 19.000 -0.045 0.000 0.814 144 A HN 0.521 nan 8.150 nan 0.000 0.446 145 Q N -0.847 118.930 119.800 -0.038 0.000 2.050 145 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 145 Q C 2.042 178.024 176.000 -0.029 0.000 0.980 145 Q CA 2.127 57.912 55.803 -0.030 0.000 0.840 145 Q CB -0.301 28.420 28.738 -0.029 0.000 0.898 145 Q HN 0.593 nan 8.270 nan 0.000 0.424 146 T N 1.499 116.033 114.554 -0.033 0.000 2.720 146 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 146 T C 1.792 176.473 174.700 -0.033 0.000 1.037 146 T CA 1.359 63.441 62.100 -0.031 0.000 1.144 146 T CB -0.199 68.650 68.868 -0.032 0.000 0.864 146 T HN 0.249 nan 8.240 nan 0.000 0.444 147 L N 0.283 121.483 121.223 -0.039 0.000 2.093 147 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 147 L C 2.474 179.321 176.870 -0.039 0.000 1.085 147 L CA 0.874 55.687 54.840 -0.045 0.000 0.755 147 L CB -0.558 41.467 42.059 -0.056 0.000 0.904 147 L HN 0.218 nan 8.230 nan 0.000 0.435 148 L N 0.000 121.204 121.223 -0.033 0.000 2.017 148 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 148 L C 2.164 179.022 176.870 -0.019 0.000 1.073 148 L CA 1.808 56.634 54.840 -0.024 0.000 0.745 148 L CB -0.255 41.793 42.059 -0.019 0.000 0.894 148 L HN 0.338 nan 8.230 nan 0.000 0.432 149 N N -0.693 117.995 118.700 -0.019 0.000 2.188 149 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 149 N C 1.882 177.383 175.510 -0.015 0.000 1.018 149 N CA 1.045 54.086 53.050 -0.016 0.000 0.858 149 N CB -0.076 38.402 38.487 -0.015 0.000 0.989 149 N HN 0.296 nan 8.380 nan 0.000 0.426 150 L N 0.645 121.857 121.223 -0.020 0.000 2.141 150 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 150 L C 2.434 179.293 176.870 -0.018 0.000 1.094 150 L CA 0.547 55.375 54.840 -0.019 0.000 0.763 150 L CB -0.392 41.653 42.059 -0.024 0.000 0.908 150 L HN 0.214 nan 8.230 nan 0.000 0.437 151 A N -0.207 122.600 122.820 -0.022 0.000 2.067 151 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 151 A C 2.120 179.700 177.584 -0.008 0.000 1.158 151 A CA 1.283 53.309 52.037 -0.018 0.000 0.661 151 A CB -0.215 18.771 19.000 -0.023 0.000 0.801 151 A HN 0.337 nan 8.150 nan 0.000 0.452 152 K N -0.278 120.117 120.400 -0.008 0.000 2.374 152 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 152 K C -0.073 176.525 176.600 -0.004 0.000 1.023 152 K CA -0.109 56.175 56.287 -0.004 0.000 1.103 152 K CB 0.255 32.752 32.500 -0.004 0.000 0.848 152 K HN 0.424 nan 8.250 nan 0.000 0.528 153 Q N 0.435 120.232 119.800 -0.005 0.000 2.354 153 Q HA 0.091 4.431 4.340 -0.000 0.000 0.244 153 Q C -1.864 174.135 176.000 -0.002 0.000 0.969 153 Q CA -1.726 54.075 55.803 -0.005 0.000 0.885 153 Q CB 0.483 29.216 28.738 -0.007 0.000 1.241 153 Q HN -0.097 nan 8.270 nan 0.000 0.461 154 P HA -0.145 nan 4.420 nan 0.000 0.220 154 P C 0.117 177.418 177.300 0.001 0.000 1.148 154 P CA 1.234 64.334 63.100 0.000 0.000 0.803 154 P CB 0.206 31.906 31.700 -0.000 0.000 0.782 155 D N -1.342 119.057 120.400 -0.000 0.000 2.328 155 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 155 D C 0.477 176.778 176.300 0.001 0.000 1.066 155 D CA -0.272 53.728 54.000 0.000 0.000 0.861 155 D CB -0.713 40.087 40.800 -0.001 0.000 0.912 155 D HN 0.055 nan 8.370 nan 0.000 0.521 156 A N 0.473 123.294 122.820 0.002 0.000 2.340 156 A HA 0.508 4.828 4.320 -0.000 0.000 0.268 156 A C 0.427 178.018 177.584 0.011 0.000 1.100 156 A CA -0.528 51.511 52.037 0.003 0.000 0.803 156 A CB 0.425 19.425 19.000 -0.000 0.000 1.043 156 A HN 0.119 nan 8.150 nan 0.000 0.488 157 M N 0.905 120.515 119.600 0.018 0.000 2.291 157 M HA 0.279 4.759 4.480 -0.000 0.000 0.324 157 M C 0.066 176.397 176.300 0.050 0.000 1.148 157 M CA 0.166 55.486 55.300 0.033 0.000 1.104 157 M CB 1.044 33.669 32.600 0.042 0.000 1.483 157 M HN 0.664 nan 8.290 nan 0.000 0.467 158 T N 1.928 116.514 114.554 0.053 0.000 2.728 158 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 158 T C -0.275 174.482 174.700 0.095 0.000 0.940 158 T CA -0.230 61.906 62.100 0.061 0.000 1.013 158 T CB 0.015 68.902 68.868 0.030 0.000 0.912 158 T HN 0.370 nan 8.240 nan 0.000 0.484 159 H N 4.059 123.138 119.070 0.015 0.000 2.524 159 H HA 0.269 4.825 4.556 -0.000 0.000 0.353 159 H C -2.078 173.270 175.328 0.034 0.000 1.136 159 H CA -2.420 53.641 56.048 0.022 0.000 1.193 159 H CB 2.462 32.239 29.762 0.025 0.000 1.558 159 H HN 0.247 nan 8.280 nan 0.000 0.515 160 P HA -0.153 nan 4.420 nan 0.000 0.217 160 P C 0.316 177.623 177.300 0.012 0.000 1.148 160 P CA 1.360 64.341 63.100 -0.198 0.000 0.834 160 P CB 0.408 31.921 31.700 -0.312 0.000 0.783 161 D N -2.382 118.172 120.400 0.258 0.000 2.354 161 D HA 0.226 4.865 4.640 -0.000 0.000 0.209 161 D C 1.466 177.987 176.300 0.370 0.000 1.015 161 D CA 0.949 55.164 54.000 0.359 0.000 0.867 161 D CB 0.515 41.641 40.800 0.544 0.000 0.933 161 D HN 0.217 nan 8.370 nan 0.000 0.520 162 G N -0.274 108.715 108.800 0.316 0.000 2.530 162 G HA2 0.125 4.085 3.960 -0.000 0.000 0.081 162 G HA3 0.125 4.085 3.960 -0.000 0.000 0.081 162 G C -1.383 173.604 174.900 0.145 0.000 1.062 162 G CA -0.663 44.554 45.100 0.196 0.000 1.108 162 G HN -0.077 nan 8.290 nan 0.000 0.466 163 M N 1.557 121.200 119.600 0.071 0.000 2.243 163 M HA 0.545 5.025 4.480 -0.000 0.000 0.324 163 M C -0.377 175.910 176.300 -0.021 0.000 1.031 163 M CA -0.568 54.754 55.300 0.036 0.000 0.949 163 M CB 1.065 33.673 32.600 0.013 0.000 1.615 163 M HN 0.665 nan 8.290 nan 0.000 0.430 164 Q N 4.341 124.139 119.800 -0.002 0.000 2.256 164 Q HA 0.805 5.145 4.340 -0.000 0.000 0.257 164 Q C -1.279 174.701 176.000 -0.033 0.000 0.936 164 Q CA -0.533 55.236 55.803 -0.057 0.000 0.903 164 Q CB 1.828 30.544 28.738 -0.036 0.000 1.263 164 Q HN 0.847 nan 8.270 nan 0.000 0.440 165 I N -0.601 119.938 120.570 -0.051 0.000 3.002 165 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 165 I C -1.292 174.807 176.117 -0.029 0.000 1.087 165 I CA -1.320 59.960 61.300 -0.034 0.000 1.017 165 I CB 2.134 40.111 38.000 -0.038 0.000 1.226 165 I HN 0.339 nan 8.210 nan 0.000 0.443 166 K N 3.687 124.076 120.400 -0.019 0.000 2.394 166 K HA 0.778 5.098 4.320 -0.000 0.000 0.260 166 K C -1.477 175.113 176.600 -0.017 0.000 0.967 166 K CA -0.471 55.807 56.287 -0.014 0.000 0.855 166 K CB 1.002 33.498 32.500 -0.006 0.000 1.101 166 K HN 0.770 nan 8.250 nan 0.000 0.433 167 I N 2.101 122.660 120.570 -0.019 0.000 2.800 167 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 167 I C -1.009 175.095 176.117 -0.021 0.000 1.538 167 I CA -0.350 60.938 61.300 -0.020 0.000 1.010 167 I CB 2.055 40.041 38.000 -0.024 0.000 1.381 167 I HN 0.762 nan 8.210 nan 0.000 0.462 168 T N 2.358 116.901 114.554 -0.019 0.000 2.918 168 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 168 T C 1.024 175.712 174.700 -0.021 0.000 1.001 168 T CA -0.486 61.602 62.100 -0.020 0.000 1.041 168 T CB 1.690 70.548 68.868 -0.017 0.000 1.028 168 T HN 0.730 nan 8.240 nan 0.000 0.511 169 R N 0.612 121.099 120.500 -0.022 0.000 2.096 169 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 169 R C 2.607 178.898 176.300 -0.016 0.000 1.127 169 R CA 2.016 58.104 56.100 -0.020 0.000 0.968 169 R CB -0.344 29.944 30.300 -0.019 0.000 0.861 169 R HN 0.857 nan 8.270 nan 0.000 0.440 170 Q N 0.599 120.391 119.800 -0.014 0.000 2.245 170 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 170 Q C 1.337 177.330 176.000 -0.012 0.000 0.955 170 Q CA 1.366 57.162 55.803 -0.012 0.000 0.870 170 Q CB -0.093 28.638 28.738 -0.010 0.000 0.945 170 Q HN 0.333 nan 8.270 nan 0.000 0.461 171 E N 0.417 120.609 120.200 -0.014 0.000 2.106 171 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 171 E C 1.750 178.340 176.600 -0.016 0.000 0.984 171 E CA 1.075 57.467 56.400 -0.014 0.000 0.806 171 E CB -0.035 29.656 29.700 -0.015 0.000 0.750 171 E HN 0.383 nan 8.360 nan 0.000 0.458 172 I N 0.645 121.203 120.570 -0.019 0.000 2.226 172 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 172 I C 2.513 178.618 176.117 -0.021 0.000 1.100 172 I CA 1.508 62.794 61.300 -0.023 0.000 1.374 172 I CB -1.624 36.359 38.000 -0.027 0.000 1.057 172 I HN 0.148 nan 8.210 nan 0.000 0.413 173 G N 0.061 108.851 108.800 -0.017 0.000 2.422 173 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 173 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 173 G C 1.618 176.511 174.900 -0.012 0.000 1.146 173 G CA 0.670 45.762 45.100 -0.014 0.000 0.769 173 G HN 0.464 nan 8.290 nan 0.000 0.547 174 Q N -0.121 119.672 119.800 -0.011 0.000 2.050 174 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 174 Q C 2.581 178.575 176.000 -0.012 0.000 0.980 174 Q CA 1.154 56.951 55.803 -0.010 0.000 0.840 174 Q CB -0.213 28.519 28.738 -0.009 0.000 0.898 174 Q HN 0.543 nan 8.270 nan 0.000 0.424 175 I N 0.058 120.619 120.570 -0.014 0.000 2.163 175 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 175 I C 2.234 178.341 176.117 -0.017 0.000 1.085 175 I CA 0.975 62.265 61.300 -0.015 0.000 1.347 175 I CB -0.169 37.820 38.000 -0.018 0.000 1.044 175 I HN 0.126 nan 8.210 nan 0.000 0.408 176 V N 0.271 120.172 119.914 -0.021 0.000 2.591 176 V HA 0.033 4.153 4.120 -0.000 0.000 0.249 176 V C 1.517 177.600 176.094 -0.019 0.000 1.053 176 V CA 1.424 63.709 62.300 -0.024 0.000 1.068 176 V CB -0.482 31.321 31.823 -0.034 0.000 0.689 176 V HN 0.754 nan 8.190 nan 0.000 0.462 177 G N 0.231 109.022 108.800 -0.014 0.000 2.141 177 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.195 177 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.195 177 G C 0.054 174.951 174.900 -0.006 0.000 1.012 177 G CA -0.047 45.047 45.100 -0.009 0.000 0.696 177 G HN 0.892 nan 8.290 nan 0.000 0.508 178 C N -0.392 118.904 119.300 -0.007 0.000 2.630 178 C HA 0.977 5.437 4.460 -0.000 0.000 0.346 178 C C 1.224 176.217 174.990 0.005 0.000 1.245 178 C CA -0.167 58.851 59.018 0.001 0.000 1.804 178 C CB 1.293 29.031 27.740 -0.004 0.000 2.279 178 C HN 1.628 nan 8.230 nan 0.000 0.498 179 S N 0.502 116.210 115.700 0.013 0.000 2.584 179 S HA 0.196 4.666 4.470 -0.000 0.000 0.270 179 S C 1.013 175.620 174.600 0.012 0.000 1.346 179 S CA -0.036 58.172 58.200 0.013 0.000 1.018 179 S CB 0.422 63.633 63.200 0.019 0.000 0.899 179 S HN 1.029 nan 8.310 nan 0.000 0.542 180 R N 0.528 121.032 120.500 0.008 0.000 2.120 180 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 180 R C 1.554 177.860 176.300 0.011 0.000 1.123 180 R CA 1.676 57.779 56.100 0.005 0.000 0.975 180 R CB -0.319 29.982 30.300 0.001 0.000 0.866 180 R HN 0.801 nan 8.270 nan 0.000 0.446 181 E N -0.694 119.516 120.200 0.017 0.000 2.107 181 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 181 E C 1.824 178.449 176.600 0.043 0.000 0.982 181 E CA 1.731 58.146 56.400 0.024 0.000 0.809 181 E CB -0.132 29.582 29.700 0.022 0.000 0.756 181 E HN 0.265 nan 8.360 nan 0.000 0.459 182 T N 0.219 114.804 114.554 0.051 0.000 2.788 182 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 182 T C 1.970 176.708 174.700 0.064 0.000 1.044 182 T CA 1.173 63.323 62.100 0.085 0.000 1.139 182 T CB -0.246 68.667 68.868 0.075 0.000 0.867 182 T HN -0.020 nan 8.240 nan 0.000 0.454 183 V N 1.494 121.424 119.914 0.027 0.000 2.295 183 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 183 V C 2.901 179.005 176.094 0.018 0.000 1.049 183 V CA 1.978 64.283 62.300 0.008 0.000 1.024 183 V CB -1.439 30.382 31.823 -0.004 0.000 0.648 183 V HN 0.576 nan 8.190 nan 0.000 0.447 184 G N -0.406 108.407 108.800 0.022 0.000 2.440 184 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 184 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 184 G C 1.744 176.668 174.900 0.040 0.000 1.154 184 G CA 0.989 46.101 45.100 0.021 0.000 0.767 184 G HN 0.421 nan 8.290 nan 0.000 0.552 185 R N -0.012 120.527 120.500 0.066 0.000 2.092 185 R HA 0.077 4.417 4.340 -0.000 0.000 0.231 185 R C 2.511 178.890 176.300 0.131 0.000 1.119 185 R CA 0.985 57.144 56.100 0.097 0.000 0.970 185 R CB -0.256 30.120 30.300 0.126 0.000 0.864 185 R HN 0.442 nan 8.270 nan 0.000 0.440 186 I N 0.545 121.187 120.570 0.119 0.000 2.333 186 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 186 I C 1.856 177.994 176.117 0.035 0.000 1.106 186 I CA 0.476 61.821 61.300 0.076 0.000 1.411 186 I CB -0.112 37.867 38.000 -0.036 0.000 1.082 186 I HN 0.146 nan 8.210 nan 0.000 0.420 187 L N 1.047 122.281 121.223 0.019 0.000 2.046 187 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 187 L C 2.474 179.355 176.870 0.019 0.000 1.077 187 L CA 1.753 56.595 54.840 0.005 0.000 0.747 187 L CB -0.930 41.126 42.059 -0.006 0.000 0.896 187 L HN 0.184 nan 8.230 nan 0.000 0.432 188 K N -0.532 119.888 120.400 0.033 0.000 2.009 188 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 188 K C 2.243 178.874 176.600 0.051 0.000 1.049 188 K CA 2.011 58.322 56.287 0.039 0.000 0.929 188 K CB -0.237 32.288 32.500 0.042 0.000 0.714 188 K HN 0.236 nan 8.250 nan 0.000 0.440 189 M N 0.951 120.593 119.600 0.071 0.000 2.080 189 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 189 M C 1.975 178.314 176.300 0.066 0.000 1.068 189 M CA 1.569 56.920 55.300 0.084 0.000 1.109 189 M CB -0.072 32.611 32.600 0.138 0.000 1.342 189 M HN 0.211 nan 8.290 nan 0.000 0.405 190 L N -0.386 120.865 121.223 0.046 0.000 2.131 190 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 190 L C 2.415 179.311 176.870 0.044 0.000 1.092 190 L CA 1.511 56.371 54.840 0.032 0.000 0.759 190 L CB -0.794 41.265 42.059 0.001 0.000 0.903 190 L HN 0.466 nan 8.230 nan 0.000 0.435 191 E N 0.153 120.377 120.200 0.041 0.000 2.152 191 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 191 E C 1.470 178.119 176.600 0.083 0.000 0.983 191 E CA 0.974 57.408 56.400 0.057 0.000 0.818 191 E CB 0.212 29.936 29.700 0.040 0.000 0.758 191 E HN 0.408 nan 8.360 nan 0.000 0.467 192 D N 0.516 120.958 120.400 0.070 0.000 2.178 192 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 192 D C 1.567 177.916 176.300 0.082 0.000 0.974 192 D CA 0.709 54.751 54.000 0.070 0.000 0.841 192 D CB -0.052 40.784 40.800 0.059 0.000 0.953 192 D HN 0.215 nan 8.370 nan 0.000 0.478 193 Q N 0.442 120.294 119.800 0.087 0.000 2.482 193 Q HA 0.007 4.347 4.340 -0.000 0.000 0.209 193 Q C -0.012 176.063 176.000 0.125 0.000 0.961 193 Q CA 0.106 55.965 55.803 0.092 0.000 0.945 193 Q CB -0.140 28.645 28.738 0.079 0.000 1.012 193 Q HN 0.199 nan 8.270 nan 0.000 0.515 194 N N -0.132 118.664 118.700 0.160 0.000 2.754 194 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 194 N C 0.250 175.986 175.510 0.377 0.000 1.093 194 N CA 0.532 53.727 53.050 0.242 0.000 0.699 194 N CB -1.482 37.098 38.487 0.154 0.000 1.016 194 N HN 0.321 nan 8.380 nan 0.000 0.552 195 L N -0.960 120.435 121.223 0.287 0.000 2.500 195 L HA 0.366 4.706 4.340 -0.000 0.000 0.219 195 L C 1.276 178.116 176.870 -0.050 0.000 1.057 195 L CA 0.492 55.462 54.840 0.217 0.000 0.854 195 L CB 0.156 42.268 42.059 0.088 0.000 1.078 195 L HN 0.325 nan 8.230 nan 0.000 0.480 196 I N -3.774 116.703 120.570 -0.154 0.000 3.191 196 I HA 0.615 4.785 4.170 -0.000 0.000 0.313 196 I C -0.888 175.052 176.117 -0.295 0.000 1.193 196 I CA -0.647 60.403 61.300 -0.416 0.000 0.968 196 I CB 2.456 40.326 38.000 -0.217 0.000 1.262 196 I HN -0.137 nan 8.210 nan 0.000 0.456 197 S N 1.932 117.445 115.700 -0.311 0.000 2.779 197 S HA 0.853 5.323 4.470 -0.000 0.000 0.293 197 S C -0.645 173.907 174.600 -0.080 0.000 1.150 197 S CA -0.504 57.629 58.200 -0.111 0.000 1.057 197 S CB 1.288 64.463 63.200 -0.043 0.000 1.021 197 S HN 1.147 nan 8.310 nan 0.000 0.485 198 A N 3.046 125.855 122.820 -0.019 0.000 2.276 198 A HA 0.709 5.029 4.320 -0.000 0.000 0.316 198 A C -0.330 177.298 177.584 0.073 0.000 1.229 198 A CA -0.491 51.546 52.037 0.000 0.000 0.851 198 A CB 0.511 19.502 19.000 -0.015 0.000 1.165 198 A HN 1.001 nan 8.150 nan 0.000 0.513 199 H N 2.150 121.196 119.070 -0.039 0.000 2.852 199 H HA 0.425 4.981 4.556 -0.000 0.000 0.274 199 H C 0.732 176.048 175.328 -0.021 0.000 1.321 199 H CA 0.687 56.721 56.048 -0.023 0.000 1.582 199 H CB 0.512 30.264 29.762 -0.018 0.000 1.699 199 H HN 1.561 nan 8.280 nan 0.000 0.546 200 G N 4.293 112.979 108.800 -0.190 0.000 2.536 200 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.277 200 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.277 200 G C 0.647 175.521 174.900 -0.043 0.000 1.155 200 G CA 0.507 45.533 45.100 -0.124 0.000 0.960 200 G HN 0.460 nan 8.290 nan 0.000 0.544 201 K N 1.195 121.587 120.400 -0.014 0.000 2.393 201 K HA 0.346 4.666 4.320 -0.000 0.000 0.193 201 K C 0.925 177.524 176.600 -0.003 0.000 1.026 201 K CA 0.893 57.174 56.287 -0.009 0.000 1.064 201 K CB 0.277 32.774 32.500 -0.005 0.000 0.833 201 K HN 0.423 nan 8.250 nan 0.000 0.521 202 T N 1.801 116.365 114.554 0.017 0.000 2.743 202 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 202 T C -0.354 174.331 174.700 -0.025 0.000 0.945 202 T CA -0.318 61.785 62.100 0.005 0.000 1.030 202 T CB 0.820 69.707 68.868 0.030 0.000 0.912 202 T HN -0.111 nan 8.240 nan 0.000 0.483 203 I N 3.998 124.530 120.570 -0.064 0.000 2.466 203 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 203 I C -0.349 175.669 176.117 -0.165 0.000 1.026 203 I CA -0.945 60.292 61.300 -0.105 0.000 1.078 203 I CB 1.892 39.840 38.000 -0.087 0.000 1.249 203 I HN 0.302 nan 8.210 nan 0.000 0.429 204 V N 6.668 126.427 119.914 -0.258 0.000 2.417 204 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 204 V C 0.069 175.906 176.094 -0.429 0.000 1.024 204 V CA -0.783 61.306 62.300 -0.352 0.000 0.861 204 V CB 2.217 33.719 31.823 -0.535 0.000 0.985 204 V HN 0.414 nan 8.190 nan 0.000 0.436 205 V N 5.753 125.495 119.914 -0.286 0.000 2.364 205 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 205 V C -0.294 175.710 176.094 -0.151 0.000 1.036 205 V CA -0.647 61.501 62.300 -0.254 0.000 0.880 205 V CB 0.531 32.285 31.823 -0.116 0.000 0.991 205 V HN 0.705 nan 8.190 nan 0.000 0.460 206 Y N 3.215 123.518 120.300 0.004 0.000 2.397 206 Y HA 0.518 5.068 4.550 -0.000 0.000 0.335 206 Y C 1.251 177.163 175.900 0.021 0.000 1.213 206 Y CA 0.961 59.075 58.100 0.023 0.000 1.391 206 Y CB 0.919 39.398 38.460 0.031 0.000 1.293 206 Y HN 0.944 nan 8.280 nan 0.000 0.557 207 G N 0.000 108.922 108.800 0.204 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 45.164 45.100 0.108 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925