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 3obw_1_A DATA FIRST_RESID 7 DATA SEQUENCE DEKRQAVKLH IESEDDLWLL HLILEKDDKV VAKTTRDVGX XXESRRIPMT DATA SEQUENCE IILKVDYTEF QEFTNRLRIH GIIEDAPERF GIKGAHHTIN LDIGDEIIII DATA SEQUENCE KQQWXXXXXX XXXXXXXXRS RIIIALVDFD EYLIAIPFEQ GIKILSEKSL DATA SEQUENCE RPLNEEEGII EQNALEIATE LAEYVKQYDP DAILLAGPGF FKEEVSKKVN DATA SEQUENCE AILKNKKIYI DSVSSATRAG LHEVLKRDII DKIMTDYEIA IGAKKMEKAM DATA SEQUENCE ELLAKQPELV TYGLEQVKNA IEMGAVETVL VIEDLLSSDE QERLTIERML DATA SEQUENCE EDIENKRGEV ILVPKESPIY FELKNLTGIL AILRFRIN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.303 176.300 0.006 0.000 2.045 7 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 7 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 8 E N 0.568 120.779 120.200 0.018 0.000 2.506 8 E HA 0.327 4.677 4.350 -0.000 0.000 0.308 8 E C -1.385 175.259 176.600 0.073 0.000 0.931 8 E CA -0.494 55.930 56.400 0.041 0.000 0.800 8 E CB 1.078 30.774 29.700 -0.006 0.000 1.292 8 E HN 0.046 nan 8.360 nan 0.000 0.401 9 K N 2.371 122.840 120.400 0.114 0.000 2.397 9 K HA 0.236 4.556 4.320 -0.000 0.000 0.265 9 K C 0.962 177.659 176.600 0.162 0.000 0.982 9 K CA -0.032 56.334 56.287 0.132 0.000 0.931 9 K CB 0.583 33.169 32.500 0.143 0.000 0.943 9 K HN 0.363 nan 8.250 nan 0.000 0.501 10 R N 0.536 121.116 120.500 0.134 0.000 2.394 10 R HA 0.049 4.389 4.340 -0.000 0.000 0.220 10 R C -0.169 176.197 176.300 0.110 0.000 0.887 10 R CA 0.242 56.413 56.100 0.118 0.000 1.034 10 R CB 0.666 31.015 30.300 0.080 0.000 1.179 10 R HN 0.552 nan 8.270 nan 0.000 0.561 11 Q N 1.349 121.222 119.800 0.120 0.000 2.664 11 Q HA 0.336 4.676 4.340 -0.000 0.000 0.223 11 Q C -0.822 175.288 176.000 0.183 0.000 1.298 11 Q CA -0.066 55.797 55.803 0.100 0.000 0.965 11 Q CB 0.857 29.660 28.738 0.108 0.000 1.510 11 Q HN 0.122 nan 8.270 nan 0.000 0.567 12 A N 1.450 124.342 122.820 0.120 0.000 2.380 12 A HA 0.809 5.129 4.320 -0.000 0.000 0.315 12 A C -0.805 176.825 177.584 0.076 0.000 1.101 12 A CA -0.564 51.554 52.037 0.136 0.000 0.771 12 A CB 1.689 20.733 19.000 0.073 0.000 1.287 12 A HN 0.280 nan 8.150 nan 0.000 0.436 13 V N 2.107 122.088 119.914 0.112 0.000 2.577 13 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 13 V C -0.196 175.939 176.094 0.069 0.000 1.042 13 V CA -0.866 61.469 62.300 0.059 0.000 0.872 13 V CB 1.829 33.684 31.823 0.054 0.000 0.998 13 V HN 0.879 nan 8.190 nan 0.000 0.423 14 K N 4.297 124.726 120.400 0.048 0.000 2.143 14 K HA 0.714 5.034 4.320 -0.000 0.000 0.272 14 K C -1.359 175.279 176.600 0.063 0.000 1.001 14 K CA -0.420 55.899 56.287 0.052 0.000 0.915 14 K CB 1.298 33.824 32.500 0.043 0.000 1.047 14 K HN 0.548 nan 8.250 nan 0.000 0.458 15 L N 3.059 124.327 121.223 0.075 0.000 2.436 15 L HA 0.246 4.586 4.340 -0.000 0.000 0.268 15 L C -0.775 176.170 176.870 0.125 0.000 0.974 15 L CA -1.027 53.866 54.840 0.089 0.000 0.826 15 L CB 1.756 43.859 42.059 0.073 0.000 1.291 15 L HN 0.622 nan 8.230 nan 0.000 0.406 16 H N 4.398 123.484 119.070 0.026 0.000 2.556 16 H HA 0.391 4.947 4.556 0.000 0.000 0.310 16 H C -0.490 174.854 175.328 0.027 0.000 1.057 16 H CA -0.643 55.418 56.048 0.023 0.000 1.264 16 H CB 0.803 30.576 29.762 0.020 0.000 1.404 16 H HN 0.272 nan 8.280 nan 0.000 0.462 17 I N 5.365 125.742 120.570 -0.321 0.000 2.494 17 I HA 0.000 4.170 4.170 -0.000 0.000 0.289 17 I C 1.323 177.135 176.117 -0.508 0.000 1.106 17 I CA 0.610 61.740 61.300 -0.283 0.000 1.369 17 I CB 0.222 38.138 38.000 -0.141 0.000 1.410 17 I HN 0.843 nan 8.210 nan 0.000 0.523 18 E N 3.611 123.622 120.200 -0.316 0.000 2.372 18 E HA 0.032 4.382 4.350 -0.000 0.000 0.201 18 E C 0.475 177.029 176.600 -0.077 0.000 0.938 18 E CA 0.199 56.467 56.400 -0.221 0.000 0.944 18 E CB 0.774 30.415 29.700 -0.099 0.000 0.937 18 E HN 0.759 nan 8.360 nan 0.000 0.495 19 S N -1.312 114.368 115.700 -0.034 0.000 2.794 19 S HA 0.206 4.676 4.470 -0.000 0.000 0.299 19 S C 0.629 175.268 174.600 0.065 0.000 1.179 19 S CA -0.766 57.447 58.200 0.021 0.000 0.838 19 S CB 1.323 64.545 63.200 0.036 0.000 1.206 19 S HN 0.096 nan 8.310 nan 0.000 0.523 20 E N -0.030 120.241 120.200 0.118 0.000 2.274 20 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 20 E C 0.390 177.158 176.600 0.281 0.000 0.996 20 E CA 1.146 57.684 56.400 0.229 0.000 0.840 20 E CB -0.217 29.649 29.700 0.277 0.000 0.772 20 E HN 0.641 nan 8.360 nan 0.000 0.491 21 D N 0.782 121.294 120.400 0.186 0.000 2.183 21 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 21 D C 1.272 177.671 176.300 0.165 0.000 0.969 21 D CA 0.708 54.817 54.000 0.180 0.000 0.842 21 D CB -0.130 40.723 40.800 0.089 0.000 0.957 21 D HN 0.155 nan 8.370 nan 0.000 0.484 22 D N -0.204 120.263 120.400 0.112 0.000 2.178 22 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 22 D C 1.911 178.273 176.300 0.103 0.000 0.980 22 D CA 0.331 54.379 54.000 0.080 0.000 0.842 22 D CB 0.014 40.828 40.800 0.024 0.000 0.948 22 D HN 0.123 nan 8.370 nan 0.000 0.472 23 L N -0.971 120.337 121.223 0.141 0.000 2.044 23 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 23 L C 2.010 178.953 176.870 0.121 0.000 1.075 23 L CA 1.228 56.160 54.840 0.154 0.000 0.747 23 L CB -0.923 41.308 42.059 0.286 0.000 0.903 23 L HN 0.150 nan 8.230 nan 0.000 0.435 24 W N -1.116 120.210 121.300 0.043 0.000 2.363 24 W HA -0.207 4.453 4.660 0.000 0.000 0.296 24 W C 2.364 178.905 176.519 0.038 0.000 1.212 24 W CA 0.880 58.181 57.345 -0.074 0.000 1.260 24 W CB -0.368 28.955 29.460 -0.229 0.000 1.131 24 W HN 0.114 nan 8.180 nan 0.000 0.530 25 L N -0.059 121.310 121.223 0.243 0.000 1.989 25 L HA -0.210 4.129 4.340 -0.000 0.000 0.211 25 L C 2.126 179.074 176.870 0.130 0.000 1.071 25 L CA 1.877 56.816 54.840 0.165 0.000 0.749 25 L CB -1.399 40.733 42.059 0.122 0.000 0.890 25 L HN -0.066 nan 8.230 nan 0.000 0.431 26 L N -0.605 120.685 121.223 0.112 0.000 2.079 26 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 26 L C 2.635 179.551 176.870 0.077 0.000 1.081 26 L CA 2.085 56.971 54.840 0.077 0.000 0.752 26 L CB -1.186 40.906 42.059 0.054 0.000 0.896 26 L HN 0.569 nan 8.230 nan 0.000 0.433 27 H N -1.354 117.709 119.070 -0.012 0.000 2.423 27 H HA -0.062 4.493 4.556 -0.000 0.000 0.297 27 H C 2.005 177.344 175.328 0.019 0.000 1.075 27 H CA 1.532 57.554 56.048 -0.043 0.000 1.342 27 H CB 0.097 29.753 29.762 -0.176 0.000 1.395 27 H HN 0.292 nan 8.280 nan 0.000 0.530 28 L N -0.000 121.229 121.223 0.010 0.000 2.162 28 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 28 L C 2.209 179.058 176.870 -0.035 0.000 1.086 28 L CA 1.070 55.897 54.840 -0.022 0.000 0.778 28 L CB -0.089 42.030 42.059 0.100 0.000 0.928 28 L HN 0.425 nan 8.230 nan 0.000 0.446 29 I N -3.028 117.539 120.570 -0.005 0.000 3.860 29 I HA 0.105 4.275 4.170 -0.000 0.000 0.319 29 I C 0.527 176.604 176.117 -0.067 0.000 1.279 29 I CA -0.022 61.268 61.300 -0.017 0.000 1.220 29 I CB 0.349 38.371 38.000 0.038 0.000 1.027 29 I HN -0.071 nan 8.210 nan 0.000 0.428 30 L N 3.154 124.336 121.223 -0.067 0.000 2.325 30 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 30 L C 0.108 176.926 176.870 -0.086 0.000 1.089 30 L CA 0.218 55.005 54.840 -0.088 0.000 0.836 30 L CB 0.664 42.687 42.059 -0.060 0.000 1.184 30 L HN 0.314 nan 8.230 nan 0.000 0.444 31 E N 2.688 122.826 120.200 -0.105 0.000 2.302 31 E HA 0.238 4.588 4.350 -0.000 0.000 0.255 31 E C 0.421 176.992 176.600 -0.049 0.000 1.099 31 E CA -0.937 55.418 56.400 -0.076 0.000 0.929 31 E CB 1.139 30.783 29.700 -0.094 0.000 1.203 31 E HN 0.334 nan 8.360 nan 0.000 0.459 32 K N 0.976 121.362 120.400 -0.024 0.000 1.988 32 K HA -0.204 4.116 4.320 -0.000 0.000 0.231 32 K C 0.697 177.292 176.600 -0.009 0.000 1.044 32 K CA 1.733 58.022 56.287 0.002 0.000 1.013 32 K CB -0.447 32.051 32.500 -0.003 0.000 0.736 32 K HN 0.506 nan 8.250 nan 0.000 0.446 33 D N 1.876 122.257 120.400 -0.031 0.000 2.561 33 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 33 D C -0.428 175.835 176.300 -0.061 0.000 1.198 33 D CA 0.081 54.061 54.000 -0.034 0.000 0.826 33 D CB 0.009 40.793 40.800 -0.027 0.000 0.992 33 D HN 0.158 nan 8.370 nan 0.000 0.490 34 D N 0.866 121.216 120.400 -0.084 0.000 2.283 34 D HA 0.254 4.894 4.640 -0.000 0.000 0.248 34 D C 0.412 176.658 176.300 -0.090 0.000 1.072 34 D CA -0.071 53.856 54.000 -0.123 0.000 0.929 34 D CB 1.333 42.026 40.800 -0.179 0.000 1.182 34 D HN -0.179 nan 8.370 nan 0.000 0.433 35 K N -0.085 120.258 120.400 -0.095 0.000 2.156 35 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 35 K C -0.673 175.874 176.600 -0.088 0.000 0.950 35 K CA -0.929 55.312 56.287 -0.075 0.000 0.849 35 K CB 2.030 34.493 32.500 -0.062 0.000 1.100 35 K HN 0.270 nan 8.250 nan 0.000 0.434 36 V N -1.212 118.659 119.914 -0.073 0.000 2.841 36 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 36 V C -1.091 174.967 176.094 -0.059 0.000 1.090 36 V CA -0.862 61.397 62.300 -0.067 0.000 0.930 36 V CB 1.965 33.757 31.823 -0.053 0.000 1.014 36 V HN 0.392 nan 8.190 nan 0.000 0.425 37 V N 3.585 123.465 119.914 -0.057 0.000 2.409 37 V HA 1.007 5.127 4.120 -0.000 0.000 0.291 37 V C 0.440 176.528 176.094 -0.009 0.000 1.020 37 V CA 0.385 62.667 62.300 -0.031 0.000 0.848 37 V CB 0.688 32.492 31.823 -0.031 0.000 0.990 37 V HN 1.658 nan 8.190 nan 0.000 0.430 38 A N 4.517 127.335 122.820 -0.003 0.000 2.601 38 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 38 A C -0.824 176.763 177.584 0.005 0.000 1.075 38 A CA -0.919 51.121 52.037 0.004 0.000 0.671 38 A CB 1.477 20.476 19.000 -0.002 0.000 1.277 38 A HN 0.595 nan 8.150 nan 0.000 0.417 39 K N 0.063 120.470 120.400 0.011 0.000 2.219 39 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 39 K C -0.083 176.523 176.600 0.010 0.000 1.008 39 K CA 0.281 56.574 56.287 0.010 0.000 0.928 39 K CB 1.172 33.682 32.500 0.016 0.000 0.983 39 K HN 0.846 nan 8.250 nan 0.000 0.484 40 T N -0.572 113.986 114.554 0.007 0.000 2.654 40 T HA 0.214 4.564 4.350 -0.000 0.000 0.303 40 T C -1.650 173.060 174.700 0.017 0.000 1.656 40 T CA -0.573 61.549 62.100 0.036 0.000 0.971 40 T CB 1.444 70.376 68.868 0.108 0.000 1.811 40 T HN 0.487 nan 8.240 nan 0.000 0.483 41 T N 1.643 116.234 114.554 0.062 0.000 2.876 41 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 41 T C -1.191 173.563 174.700 0.090 0.000 1.014 41 T CA -0.616 61.499 62.100 0.025 0.000 0.986 41 T CB 1.640 70.515 68.868 0.012 0.000 1.021 41 T HN 0.629 nan 8.240 nan 0.000 0.458 42 R N 1.625 122.109 120.500 -0.026 0.000 2.575 42 R HA 0.480 4.820 4.340 -0.000 0.000 0.293 42 R C -1.702 174.557 176.300 -0.069 0.000 0.983 42 R CA -0.627 55.461 56.100 -0.021 0.000 0.887 42 R CB 1.178 31.378 30.300 -0.168 0.000 1.184 42 R HN 0.480 nan 8.270 nan 0.000 0.445 43 D N 4.065 124.455 120.400 -0.017 0.000 2.485 43 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 43 D C -1.159 175.133 176.300 -0.013 0.000 1.112 43 D CA -0.129 53.859 54.000 -0.020 0.000 0.911 43 D CB 0.989 41.788 40.800 -0.001 0.000 1.019 43 D HN 0.261 nan 8.370 nan 0.000 0.516 44 V N 3.319 123.213 119.914 -0.032 0.000 2.481 44 V HA 0.850 4.970 4.120 -0.000 0.000 0.286 44 V C 0.474 176.590 176.094 0.037 0.000 1.042 44 V CA 1.053 63.358 62.300 0.007 0.000 0.928 44 V CB 0.522 32.351 31.823 0.011 0.000 0.986 44 V HN 0.795 nan 8.190 nan 0.000 0.462 50 S N 1.260 116.970 115.700 0.017 0.000 2.711 50 S HA -0.061 4.409 4.470 -0.000 0.000 0.320 50 S C -0.139 174.469 174.600 0.014 0.000 1.240 50 S CA 0.334 58.542 58.200 0.014 0.000 1.034 50 S CB 0.389 63.594 63.200 0.008 0.000 0.741 50 S HN 0.400 nan 8.310 nan 0.000 0.496 51 R N 2.122 122.629 120.500 0.011 0.000 2.531 51 R HA 0.269 4.609 4.340 -0.000 0.000 0.293 51 R C -0.976 175.317 176.300 -0.012 0.000 1.124 51 R CA -0.520 55.585 56.100 0.009 0.000 0.945 51 R CB 1.388 31.705 30.300 0.027 0.000 1.195 51 R HN 0.723 nan 8.270 nan 0.000 0.433 52 R N 4.862 125.354 120.500 -0.013 0.000 2.248 52 R HA 0.341 4.681 4.340 -0.000 0.000 0.337 52 R C 0.286 176.564 176.300 -0.037 0.000 1.085 52 R CA -0.081 56.003 56.100 -0.026 0.000 0.934 52 R CB 0.051 30.343 30.300 -0.014 0.000 1.034 52 R HN 0.489 nan 8.270 nan 0.000 0.465 53 I N 1.262 121.782 120.570 -0.083 0.000 2.418 53 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 53 I C -2.503 173.548 176.117 -0.110 0.000 1.008 53 I CA -3.116 58.129 61.300 -0.092 0.000 1.104 53 I CB 1.989 39.917 38.000 -0.120 0.000 1.264 53 I HN 0.084 nan 8.210 nan 0.000 0.438 54 P HA 0.234 nan 4.420 nan 0.000 0.267 54 P C -0.600 176.674 177.300 -0.044 0.000 1.200 54 P CA 0.043 63.123 63.100 -0.032 0.000 0.772 54 P CB 0.570 32.270 31.700 -0.001 0.000 0.855 55 M N -1.186 118.388 119.600 -0.043 0.000 2.790 55 M HA 0.499 4.979 4.480 -0.000 0.000 0.272 55 M C -1.721 174.565 176.300 -0.022 0.000 1.168 55 M CA -0.562 54.721 55.300 -0.029 0.000 0.829 55 M CB 1.773 34.314 32.600 -0.099 0.000 1.675 55 M HN -0.026 nan 8.290 nan 0.000 0.505 56 T N 3.189 117.747 114.554 0.006 0.000 2.792 56 T HA 0.799 5.149 4.350 -0.000 0.000 0.280 56 T C -0.351 174.347 174.700 -0.003 0.000 0.990 56 T CA -0.616 61.487 62.100 0.005 0.000 0.960 56 T CB 0.937 69.823 68.868 0.029 0.000 0.939 56 T HN 0.701 nan 8.240 nan 0.000 0.439 57 I N -0.458 120.095 120.570 -0.029 0.000 3.108 57 I HA 0.714 4.884 4.170 -0.000 0.000 0.312 57 I C -1.247 174.859 176.117 -0.018 0.000 1.095 57 I CA -1.712 59.566 61.300 -0.036 0.000 1.000 57 I CB 1.971 39.905 38.000 -0.110 0.000 1.229 57 I HN 0.482 nan 8.210 nan 0.000 0.454 58 I N 3.441 124.006 120.570 -0.009 0.000 2.355 58 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 58 I C -1.003 175.101 176.117 -0.022 0.000 0.999 58 I CA -0.597 60.701 61.300 -0.003 0.000 1.163 58 I CB 1.841 39.860 38.000 0.031 0.000 1.316 58 I HN 0.417 nan 8.210 nan 0.000 0.454 59 L N 7.731 128.935 121.223 -0.032 0.000 2.329 59 L HA 0.443 4.783 4.340 -0.000 0.000 0.279 59 L C -0.293 176.556 176.870 -0.035 0.000 1.014 59 L CA -0.333 54.486 54.840 -0.035 0.000 0.814 59 L CB 1.385 43.422 42.059 -0.036 0.000 1.257 59 L HN 0.433 nan 8.230 nan 0.000 0.424 60 K N 4.115 124.499 120.400 -0.027 0.000 2.253 60 K HA 0.462 4.782 4.320 -0.000 0.000 0.277 60 K C -0.937 175.651 176.600 -0.019 0.000 1.053 60 K CA -0.675 55.598 56.287 -0.023 0.000 0.892 60 K CB 0.956 33.450 32.500 -0.010 0.000 1.102 60 K HN 0.528 nan 8.250 nan 0.000 0.469 61 V N 3.748 123.647 119.914 -0.025 0.000 2.999 61 V HA -0.083 4.037 4.120 -0.000 0.000 0.307 61 V C 0.939 177.059 176.094 0.043 0.000 1.084 61 V CA 0.336 62.630 62.300 -0.010 0.000 1.155 61 V CB 1.091 32.899 31.823 -0.026 0.000 0.975 61 V HN 0.957 nan 8.190 nan 0.000 0.490 62 D N 0.838 121.302 120.400 0.108 0.000 3.084 62 D HA 0.132 4.772 4.640 -0.000 0.000 0.294 62 D C -0.355 176.152 176.300 0.344 0.000 1.165 62 D CA 0.763 54.900 54.000 0.229 0.000 1.008 62 D CB 0.796 41.809 40.800 0.356 0.000 1.266 62 D HN 0.625 nan 8.370 nan 0.000 0.449 63 Y N -0.981 119.377 120.300 0.096 0.000 2.620 63 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 63 Y C -0.880 175.102 175.900 0.138 0.000 1.173 63 Y CA -1.313 56.846 58.100 0.098 0.000 1.076 63 Y CB 0.161 38.687 38.460 0.110 0.000 1.336 63 Y HN -0.090 nan 8.280 nan 0.000 0.459 64 T N -0.695 113.893 114.554 0.057 0.000 2.944 64 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 64 T C -0.870 173.900 174.700 0.117 0.000 1.010 64 T CA -0.718 61.367 62.100 -0.027 0.000 1.025 64 T CB 2.244 71.168 68.868 0.093 0.000 1.079 64 T HN 0.746 nan 8.240 nan 0.000 0.516 65 E N 0.250 120.419 120.200 -0.052 0.000 2.287 65 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 65 E C -1.790 174.642 176.600 -0.281 0.000 0.896 65 E CA -0.590 55.767 56.400 -0.072 0.000 0.788 65 E CB 1.831 31.536 29.700 0.009 0.000 1.244 65 E HN 0.601 nan 8.360 nan 0.000 0.408 66 F N 3.122 122.664 119.950 -0.681 0.000 2.438 66 F HA 0.149 4.676 4.527 -0.000 0.000 0.356 66 F C 0.060 175.625 175.800 -0.392 0.000 1.099 66 F CA -0.202 57.369 58.000 -0.715 0.000 1.185 66 F CB 0.738 38.992 39.000 -1.244 0.000 1.115 66 F HN 0.253 nan 8.300 nan 0.000 0.526 67 Q N 6.463 125.830 119.800 -0.721 0.000 2.456 67 Q HA 0.090 4.430 4.340 -0.000 0.000 0.234 67 Q C 1.029 176.751 176.000 -0.463 0.000 1.061 67 Q CA -0.269 55.286 55.803 -0.413 0.000 0.896 67 Q CB 0.974 29.535 28.738 -0.295 0.000 1.233 67 Q HN 0.723 nan 8.270 nan 0.000 0.506 68 E N 1.254 121.291 120.200 -0.273 0.000 2.086 68 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 68 E C 1.172 177.560 176.600 -0.354 0.000 1.012 68 E CA 1.642 57.879 56.400 -0.271 0.000 0.812 68 E CB -0.154 29.251 29.700 -0.492 0.000 0.743 68 E HN 0.476 nan 8.360 nan 0.000 0.453 69 F N 0.755 120.686 119.950 -0.032 0.000 2.234 69 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 69 F C 2.478 178.242 175.800 -0.060 0.000 1.089 69 F CA 1.165 59.148 58.000 -0.029 0.000 1.343 69 F CB -0.503 38.483 39.000 -0.022 0.000 1.040 69 F HN -0.105 nan 8.300 nan 0.000 0.498 70 T N -0.996 113.584 114.554 0.043 0.000 3.086 70 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 70 T C 0.235 174.857 174.700 -0.131 0.000 1.074 70 T CA -0.070 62.011 62.100 -0.033 0.000 0.988 70 T CB -0.435 68.402 68.868 -0.052 0.000 0.988 70 T HN 0.139 nan 8.240 nan 0.000 0.530 71 N N 3.092 121.655 118.700 -0.227 0.000 2.642 71 N HA -0.161 4.579 4.740 -0.000 0.000 0.269 71 N C -0.181 175.076 175.510 -0.421 0.000 1.073 71 N CA 0.825 53.667 53.050 -0.348 0.000 0.748 71 N CB -0.388 38.041 38.487 -0.097 0.000 0.894 71 N HN 0.691 nan 8.380 nan 0.000 0.548 72 R N -1.204 118.911 120.500 -0.641 0.000 2.734 72 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 72 R C -1.457 174.481 176.300 -0.604 0.000 1.021 72 R CA -1.048 54.763 56.100 -0.481 0.000 0.893 72 R CB 0.992 31.124 30.300 -0.278 0.000 1.244 72 R HN 0.023 nan 8.270 nan 0.000 0.464 73 L N 1.189 122.182 121.223 -0.383 0.000 2.313 73 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 73 L C -0.753 175.949 176.870 -0.279 0.000 1.013 73 L CA -0.508 54.138 54.840 -0.323 0.000 0.816 73 L CB 1.568 43.520 42.059 -0.177 0.000 1.236 73 L HN 0.584 nan 8.230 nan 0.000 0.419 74 R N 5.585 125.888 120.500 -0.329 0.000 2.229 74 R HA 0.496 4.836 4.340 -0.000 0.000 0.332 74 R C -1.137 174.809 176.300 -0.589 0.000 0.989 74 R CA -0.775 55.068 56.100 -0.428 0.000 0.842 74 R CB 1.017 31.049 30.300 -0.447 0.000 1.119 74 R HN 0.465 nan 8.270 nan 0.000 0.456 75 I N 3.482 123.771 120.570 -0.467 0.000 2.315 75 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 75 I C 0.104 175.932 176.117 -0.483 0.000 1.006 75 I CA -0.370 60.689 61.300 -0.402 0.000 1.265 75 I CB 0.829 38.709 38.000 -0.202 0.000 1.387 75 I HN 0.436 nan 8.210 nan 0.000 0.475 76 H N 3.891 122.796 119.070 -0.276 0.000 2.463 76 H HA 0.858 5.414 4.556 -0.000 0.000 0.332 76 H C 0.542 175.759 175.328 -0.186 0.000 1.127 76 H CA -0.319 55.565 56.048 -0.272 0.000 1.238 76 H CB 1.550 31.091 29.762 -0.368 0.000 1.478 76 H HN 0.790 nan 8.280 nan 0.000 0.499 77 G N 1.339 110.025 108.800 -0.190 0.000 2.364 77 G HA2 0.264 4.224 3.960 -0.000 0.000 0.286 77 G HA3 0.264 4.224 3.960 -0.000 0.000 0.286 77 G C -1.650 173.136 174.900 -0.190 0.000 1.241 77 G CA -0.609 44.426 45.100 -0.109 0.000 0.887 77 G HN 0.583 nan 8.290 nan 0.000 0.484 78 I N -0.924 119.612 120.570 -0.056 0.000 2.603 78 I HA 0.627 4.797 4.170 -0.000 0.000 0.300 78 I C -0.210 175.895 176.117 -0.019 0.000 1.017 78 I CA -1.308 59.979 61.300 -0.021 0.000 1.098 78 I CB 1.583 39.602 38.000 0.032 0.000 1.279 78 I HN 0.516 nan 8.210 nan 0.000 0.437 79 I N 3.374 123.938 120.570 -0.012 0.000 2.505 79 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 79 I C 1.208 177.320 176.117 -0.010 0.000 1.104 79 I CA 0.266 61.550 61.300 -0.026 0.000 1.387 79 I CB 0.538 38.511 38.000 -0.044 0.000 1.404 79 I HN 0.733 nan 8.210 nan 0.000 0.528 80 E N 3.774 123.968 120.200 -0.010 0.000 2.170 80 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 80 E C -0.012 176.592 176.600 0.007 0.000 0.981 80 E CA 0.822 57.223 56.400 0.002 0.000 0.830 80 E CB 0.456 30.159 29.700 0.005 0.000 0.775 80 E HN 0.625 nan 8.360 nan 0.000 0.470 81 D N -1.286 119.116 120.400 0.004 0.000 2.769 81 D HA 0.523 5.163 4.640 -0.000 0.000 0.219 81 D C -1.669 174.639 176.300 0.013 0.000 1.245 81 D CA -0.035 53.973 54.000 0.012 0.000 0.801 81 D CB 1.615 42.430 40.800 0.024 0.000 1.598 81 D HN 0.062 nan 8.370 nan 0.000 0.485 82 A N 2.771 125.609 122.820 0.030 0.000 2.564 82 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 82 A C -2.916 174.722 177.584 0.091 0.000 1.102 82 A CA -1.062 51.013 52.037 0.063 0.000 0.660 82 A CB 1.159 20.196 19.000 0.063 0.000 1.283 82 A HN 0.333 nan 8.150 nan 0.000 0.430 83 P HA 0.164 nan 4.420 nan 0.000 0.263 83 P C 0.375 177.673 177.300 -0.004 0.000 1.195 83 P CA 0.538 63.679 63.100 0.068 0.000 0.762 83 P CB 0.573 32.340 31.700 0.113 0.000 0.799 84 E N 5.224 125.380 120.200 -0.074 0.000 2.209 84 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 84 E C 1.520 178.024 176.600 -0.159 0.000 0.993 84 E CA 1.242 57.589 56.400 -0.088 0.000 0.819 84 E CB -0.672 28.969 29.700 -0.099 0.000 0.745 84 E HN 0.452 nan 8.360 nan 0.000 0.477 85 R N 0.267 120.577 120.500 -0.317 0.000 2.303 85 R HA -0.110 4.230 4.340 -0.000 0.000 0.225 85 R C 1.059 177.089 176.300 -0.451 0.000 1.114 85 R CA 1.518 57.363 56.100 -0.426 0.000 1.007 85 R CB -0.645 29.313 30.300 -0.570 0.000 0.861 85 R HN 0.306 nan 8.270 nan 0.000 0.471 86 F N 0.668 120.611 119.950 -0.011 0.000 2.749 86 F HA 0.355 4.882 4.527 0.000 0.000 0.300 86 F C 1.468 177.264 175.800 -0.007 0.000 1.103 86 F CA 0.094 58.091 58.000 -0.004 0.000 1.342 86 F CB 0.531 39.528 39.000 -0.005 0.000 1.098 86 F HN 0.208 nan 8.300 nan 0.000 0.586 87 G N 2.686 111.547 108.800 0.101 0.000 2.421 87 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.300 87 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.300 87 G C 0.748 175.697 174.900 0.083 0.000 0.974 87 G CA 0.912 46.050 45.100 0.064 0.000 1.062 87 G HN 0.718 nan 8.290 nan 0.000 0.514 88 I N -2.394 118.237 120.570 0.101 0.000 3.976 88 I HA 0.325 4.494 4.170 -0.000 0.000 0.337 88 I C 1.141 177.283 176.117 0.042 0.000 1.359 88 I CA -0.528 60.815 61.300 0.071 0.000 1.098 88 I CB 0.088 38.123 38.000 0.058 0.000 1.027 88 I HN 0.143 nan 8.210 nan 0.000 0.394 89 K N 2.292 122.714 120.400 0.036 0.000 2.336 89 K HA 0.153 4.473 4.320 -0.000 0.000 0.262 89 K C 0.898 177.515 176.600 0.027 0.000 0.992 89 K CA 0.861 57.161 56.287 0.023 0.000 0.927 89 K CB 0.191 32.701 32.500 0.017 0.000 0.956 89 K HN 0.379 nan 8.250 nan 0.000 0.495 90 G N 0.212 109.027 108.800 0.026 0.000 2.284 90 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 90 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 90 G C 0.470 175.402 174.900 0.053 0.000 0.997 90 G CA 0.695 45.816 45.100 0.035 0.000 0.621 90 G HN 1.140 nan 8.290 nan 0.000 0.534 91 A N 0.461 123.315 122.820 0.057 0.000 2.346 91 A HA 0.551 4.871 4.320 -0.000 0.000 0.252 91 A C 0.541 178.198 177.584 0.122 0.000 1.089 91 A CA 0.415 52.506 52.037 0.090 0.000 0.797 91 A CB 0.189 19.240 19.000 0.085 0.000 1.047 91 A HN 0.877 nan 8.150 nan 0.000 0.494 92 H N 0.732 119.847 119.070 0.075 0.000 2.481 92 H HA 0.462 5.018 4.556 0.000 0.000 0.339 92 H C -0.969 174.447 175.328 0.147 0.000 1.131 92 H CA 0.174 56.278 56.048 0.092 0.000 1.301 92 H CB 0.706 30.506 29.762 0.065 0.000 1.476 92 H HN 0.792 nan 8.280 nan 0.000 0.529 93 H N 2.369 121.199 119.070 -0.401 0.000 3.037 93 H HA 0.252 4.809 4.556 0.000 0.000 0.355 93 H C -1.289 173.897 175.328 -0.236 0.000 1.263 93 H CA -0.429 55.528 56.048 -0.151 0.000 1.129 93 H CB 2.260 31.961 29.762 -0.101 0.000 1.861 93 H HN 0.630 nan 8.280 nan 0.000 0.546 94 T N 4.245 118.449 114.554 -0.585 0.000 2.812 94 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 94 T C 0.258 174.723 174.700 -0.391 0.000 0.990 94 T CA -0.567 61.334 62.100 -0.332 0.000 0.960 94 T CB 0.593 69.396 68.868 -0.108 0.000 0.948 94 T HN 0.293 nan 8.240 nan 0.000 0.438 95 I N 3.835 124.288 120.570 -0.196 0.000 2.331 95 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 95 I C 0.148 176.170 176.117 -0.159 0.000 0.998 95 I CA -0.778 60.465 61.300 -0.095 0.000 1.267 95 I CB 0.886 38.866 38.000 -0.034 0.000 1.386 95 I HN 0.442 nan 8.210 nan 0.000 0.476 96 N N 6.993 125.621 118.700 -0.121 0.000 2.500 96 N HA 0.258 4.998 4.740 -0.000 0.000 0.236 96 N C -0.901 174.547 175.510 -0.104 0.000 1.022 96 N CA -0.496 52.474 53.050 -0.132 0.000 0.935 96 N CB 1.732 40.152 38.487 -0.112 0.000 1.147 96 N HN 0.336 nan 8.380 nan 0.000 0.512 97 L N 2.996 124.145 121.223 -0.123 0.000 2.276 97 L HA 0.377 4.717 4.340 -0.000 0.000 0.286 97 L C -0.055 176.751 176.870 -0.108 0.000 1.061 97 L CA 0.114 54.897 54.840 -0.095 0.000 0.807 97 L CB 0.546 42.553 42.059 -0.088 0.000 1.177 97 L HN 0.386 nan 8.230 nan 0.000 0.429 98 D N 3.748 124.101 120.400 -0.078 0.000 2.493 98 D HA 0.329 4.969 4.640 -0.000 0.000 0.239 98 D C -0.489 175.774 176.300 -0.061 0.000 1.049 98 D CA -0.527 53.426 54.000 -0.078 0.000 1.008 98 D CB 2.048 42.810 40.800 -0.063 0.000 1.398 98 D HN 0.210 nan 8.370 nan 0.000 0.513 99 I N 0.892 121.427 120.570 -0.059 0.000 2.668 99 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 99 I C 1.571 177.662 176.117 -0.044 0.000 1.168 99 I CA 1.241 62.503 61.300 -0.063 0.000 1.424 99 I CB -0.090 37.887 38.000 -0.038 0.000 1.377 99 I HN 0.806 nan 8.210 nan 0.000 0.560 100 G N 3.912 112.672 108.800 -0.067 0.000 2.352 100 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.204 100 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.204 100 G C 0.167 175.148 174.900 0.134 0.000 1.004 100 G CA -0.383 44.754 45.100 0.062 0.000 0.648 100 G HN 0.506 nan 8.290 nan 0.000 0.491 101 D N 1.496 121.924 120.400 0.047 0.000 2.371 101 D HA 0.566 5.206 4.640 -0.000 0.000 0.242 101 D C 0.634 177.007 176.300 0.122 0.000 1.218 101 D CA 0.297 54.337 54.000 0.068 0.000 0.945 101 D CB 0.700 41.509 40.800 0.015 0.000 1.137 101 D HN 0.585 nan 8.370 nan 0.000 0.464 102 E N -0.301 119.963 120.200 0.108 0.000 2.299 102 E HA 0.755 5.105 4.350 -0.000 0.000 0.265 102 E C -0.568 176.068 176.600 0.060 0.000 0.911 102 E CA -0.847 55.622 56.400 0.115 0.000 0.789 102 E CB 2.888 32.649 29.700 0.101 0.000 1.246 102 E HN 0.273 nan 8.360 nan 0.000 0.427 103 I N 1.356 121.958 120.570 0.054 0.000 2.828 103 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 103 I C -1.870 174.267 176.117 0.034 0.000 1.459 103 I CA -0.588 60.730 61.300 0.031 0.000 1.015 103 I CB 1.521 39.531 38.000 0.016 0.000 1.345 103 I HN 0.518 nan 8.210 nan 0.000 0.449 104 I N 7.616 128.196 120.570 0.016 0.000 2.362 104 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 104 I C -0.251 175.864 176.117 -0.003 0.000 0.994 104 I CA -0.700 60.608 61.300 0.012 0.000 1.158 104 I CB 1.586 39.579 38.000 -0.011 0.000 1.315 104 I HN 0.369 nan 8.210 nan 0.000 0.451 105 I N 5.038 125.639 120.570 0.052 0.000 2.460 105 I HA 0.628 4.797 4.170 -0.000 0.000 0.298 105 I C -0.942 175.247 176.117 0.120 0.000 0.989 105 I CA -0.552 60.780 61.300 0.054 0.000 1.173 105 I CB 1.825 39.876 38.000 0.085 0.000 1.338 105 I HN 0.448 nan 8.210 nan 0.000 0.456 106 I N 5.745 126.314 120.570 -0.002 0.000 2.521 106 I HA 0.360 4.530 4.170 -0.000 0.000 0.277 106 I C -0.277 175.724 176.117 -0.192 0.000 1.054 106 I CA -0.571 60.742 61.300 0.021 0.000 1.117 106 I CB 1.185 39.153 38.000 -0.053 0.000 1.217 106 I HN 0.607 nan 8.210 nan 0.000 0.469 107 K N 3.978 124.023 120.400 -0.592 0.000 2.185 107 K HA 0.243 4.563 4.320 -0.000 0.000 0.271 107 K C 0.634 176.951 176.600 -0.472 0.000 1.013 107 K CA -0.697 55.075 56.287 -0.859 0.000 0.943 107 K CB 1.418 32.792 32.500 -1.876 0.000 0.998 107 K HN 0.438 nan 8.250 nan 0.000 0.468 108 Q N 0.958 120.563 119.800 -0.325 0.000 2.079 108 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 108 Q C 1.000 176.926 176.000 -0.123 0.000 0.974 108 Q CA 1.408 57.117 55.803 -0.156 0.000 0.840 108 Q CB -0.081 28.588 28.738 -0.114 0.000 0.898 108 Q HN 0.445 nan 8.270 nan 0.000 0.430 109 Q N 0.410 120.081 119.800 -0.216 0.000 2.800 109 Q HA -0.023 4.317 4.340 -0.000 0.000 0.261 109 Q C -1.285 174.773 176.000 0.095 0.000 1.093 109 Q CA 0.087 55.836 55.803 -0.090 0.000 0.943 109 Q CB -0.441 28.236 28.738 -0.102 0.000 1.591 109 Q HN 0.066 nan 8.270 nan 0.000 0.429 126 S N 1.990 117.408 115.700 -0.469 0.000 2.465 126 S HA 0.368 4.838 4.470 -0.000 0.000 0.279 126 S C 0.107 174.472 174.600 -0.392 0.000 1.201 126 S CA -0.393 57.402 58.200 -0.676 0.000 1.053 126 S CB 0.756 63.613 63.200 -0.572 0.000 0.953 126 S HN 0.193 nan 8.310 nan 0.000 0.488 127 R N 5.314 125.597 120.500 -0.362 0.000 2.221 127 R HA 0.497 4.836 4.340 -0.000 0.000 0.327 127 R C -0.902 175.238 176.300 -0.267 0.000 1.033 127 R CA -0.320 55.594 56.100 -0.310 0.000 0.887 127 R CB 0.313 30.450 30.300 -0.272 0.000 1.057 127 R HN 0.653 nan 8.270 nan 0.000 0.455 128 I N 4.945 125.352 120.570 -0.271 0.000 2.441 128 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 128 I C -0.164 175.825 176.117 -0.213 0.000 0.994 128 I CA -1.034 60.138 61.300 -0.212 0.000 1.144 128 I CB 1.950 39.828 38.000 -0.202 0.000 1.314 128 I HN 0.495 nan 8.210 nan 0.000 0.445 129 I N 6.773 127.250 120.570 -0.154 0.000 2.336 129 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 129 I C -0.457 175.590 176.117 -0.117 0.000 0.991 129 I CA -0.479 60.730 61.300 -0.152 0.000 1.227 129 I CB 1.152 39.094 38.000 -0.097 0.000 1.366 129 I HN 0.463 nan 8.210 nan 0.000 0.466 130 I N 7.130 127.621 120.570 -0.132 0.000 2.378 130 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 130 I C 0.039 176.109 176.117 -0.079 0.000 0.992 130 I CA -0.544 60.698 61.300 -0.097 0.000 1.154 130 I CB 1.843 39.782 38.000 -0.102 0.000 1.315 130 I HN 0.608 nan 8.210 nan 0.000 0.448 131 A N 7.991 130.779 122.820 -0.053 0.000 2.311 131 A HA 0.713 5.033 4.320 -0.000 0.000 0.306 131 A C -0.785 176.787 177.584 -0.020 0.000 1.189 131 A CA -0.460 51.555 52.037 -0.036 0.000 0.791 131 A CB 0.622 19.586 19.000 -0.060 0.000 1.172 131 A HN 0.688 nan 8.150 nan 0.000 0.481 132 L N 3.960 125.195 121.223 0.020 0.000 2.265 132 L HA 0.554 4.894 4.340 -0.000 0.000 0.289 132 L C -0.384 176.542 176.870 0.094 0.000 1.033 132 L CA -0.832 54.032 54.840 0.039 0.000 0.814 132 L CB 1.417 43.497 42.059 0.035 0.000 1.203 132 L HN 0.593 nan 8.230 nan 0.000 0.423 133 V N -0.632 119.324 119.914 0.070 0.000 2.531 133 V HA 0.632 4.752 4.120 -0.000 0.000 0.301 133 V C -0.941 175.312 176.094 0.265 0.000 1.034 133 V CA -0.561 61.825 62.300 0.143 0.000 0.865 133 V CB 2.070 33.819 31.823 -0.123 0.000 0.995 133 V HN 0.582 nan 8.190 nan 0.000 0.424 134 D N 2.906 123.511 120.400 0.342 0.000 2.414 134 D HA 0.452 5.092 4.640 -0.000 0.000 0.241 134 D C 0.658 177.125 176.300 0.279 0.000 1.008 134 D CA -0.783 53.401 54.000 0.306 0.000 1.001 134 D CB 1.856 42.755 40.800 0.164 0.000 1.277 134 D HN 0.571 nan 8.370 nan 0.000 0.538 135 F N 0.387 120.258 119.950 -0.132 0.000 2.546 135 F HA 0.120 4.645 4.527 -0.003 0.000 0.298 135 F C 0.781 176.353 175.800 -0.379 0.000 1.120 135 F CA 0.841 58.502 58.000 -0.566 0.000 1.456 135 F CB -0.155 38.603 39.000 -0.402 0.000 1.088 135 F HN 0.202 nan 8.300 nan 0.000 0.572 136 D N -0.989 118.919 120.400 -0.820 0.000 2.562 136 D HA 0.174 4.814 4.640 -0.000 0.000 0.246 136 D C -0.114 175.990 176.300 -0.328 0.000 1.347 136 D CA -0.005 53.567 54.000 -0.712 0.000 0.800 136 D CB -0.076 40.059 40.800 -1.108 0.000 1.111 136 D HN 0.580 nan 8.370 nan 0.000 0.508 137 E N -0.215 119.901 120.200 -0.140 0.000 2.409 137 E HA 0.426 4.776 4.350 -0.000 0.000 0.280 137 E C -1.935 174.742 176.600 0.128 0.000 1.079 137 E CA -0.846 55.515 56.400 -0.064 0.000 0.840 137 E CB 1.818 31.444 29.700 -0.124 0.000 1.309 137 E HN 0.036 nan 8.360 nan 0.000 0.447 138 Y N 0.847 121.150 120.300 0.004 0.000 2.677 138 Y HA 0.716 5.270 4.550 0.006 0.000 0.334 138 Y C -2.331 173.567 175.900 -0.005 0.000 1.196 138 Y CA -1.122 56.990 58.100 0.021 0.000 1.059 138 Y CB 1.162 39.652 38.460 0.050 0.000 1.315 138 Y HN 0.626 nan 8.280 nan 0.000 0.455 139 L N 3.192 124.553 121.223 0.231 0.000 2.472 139 L HA 0.770 5.110 4.340 -0.000 0.000 0.260 139 L C -2.116 174.822 176.870 0.113 0.000 0.963 139 L CA -0.903 53.989 54.840 0.087 0.000 0.829 139 L CB 2.011 44.066 42.059 -0.005 0.000 1.348 139 L HN 0.736 nan 8.230 nan 0.000 0.408 140 I N 3.657 124.245 120.570 0.029 0.000 2.498 140 I HA 0.857 5.027 4.170 -0.000 0.000 0.290 140 I C -0.141 175.862 176.117 -0.189 0.000 1.032 140 I CA -0.375 60.876 61.300 -0.081 0.000 1.073 140 I CB 1.442 39.356 38.000 -0.144 0.000 1.251 140 I HN 0.824 nan 8.210 nan 0.000 0.426 141 A N 6.688 129.387 122.820 -0.202 0.000 2.610 141 A HA 0.891 5.211 4.320 -0.000 0.000 0.291 141 A C -1.516 175.934 177.584 -0.224 0.000 1.086 141 A CA -0.503 51.410 52.037 -0.207 0.000 0.677 141 A CB 1.986 20.901 19.000 -0.142 0.000 1.278 141 A HN 0.557 nan 8.150 nan 0.000 0.414 142 I N 0.990 121.440 120.570 -0.200 0.000 2.569 142 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 142 I C -2.793 173.204 176.117 -0.201 0.000 1.088 142 I CA -2.089 59.048 61.300 -0.270 0.000 1.047 142 I CB 3.053 40.808 38.000 -0.408 0.000 1.237 142 I HN 0.323 nan 8.210 nan 0.000 0.421 143 P HA 0.472 nan 4.420 nan 0.000 0.294 143 P C -1.226 175.877 177.300 -0.328 0.000 1.294 143 P CA -0.273 62.728 63.100 -0.165 0.000 0.827 143 P CB 0.755 32.370 31.700 -0.141 0.000 0.992 144 F N -0.085 119.833 119.950 -0.054 0.000 2.618 144 F HA 0.361 4.888 4.527 0.001 0.000 0.332 144 F C 1.824 177.608 175.800 -0.027 0.000 1.061 144 F CA -0.537 57.441 58.000 -0.036 0.000 0.974 144 F CB 1.067 40.055 39.000 -0.020 0.000 1.310 144 F HN 0.305 nan 8.300 nan 0.000 0.491 145 E N -0.224 120.081 120.200 0.175 0.000 2.204 145 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 145 E C 1.489 178.148 176.600 0.100 0.000 0.989 145 E CA 1.114 57.569 56.400 0.092 0.000 0.824 145 E CB 0.042 29.782 29.700 0.066 0.000 0.756 145 E HN 0.680 nan 8.360 nan 0.000 0.477 146 Q N -0.183 119.699 119.800 0.137 0.000 1.990 146 Q HA 0.020 4.360 4.340 -0.000 0.000 0.200 146 Q C 1.218 177.261 176.000 0.072 0.000 0.980 146 Q CA 1.119 56.965 55.803 0.072 0.000 0.832 146 Q CB 0.168 28.912 28.738 0.010 0.000 0.897 146 Q HN 0.182 nan 8.270 nan 0.000 0.427 147 G N -0.515 108.354 108.800 0.114 0.000 2.500 147 G HA2 0.478 4.438 3.960 -0.000 0.000 0.299 147 G HA3 0.478 4.438 3.960 -0.000 0.000 0.299 147 G C -1.689 173.303 174.900 0.154 0.000 1.242 147 G CA -0.942 44.217 45.100 0.098 0.000 0.859 147 G HN 0.077 nan 8.290 nan 0.000 0.481 148 I N 1.500 122.127 120.570 0.095 0.000 2.382 148 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 148 I C -0.107 176.042 176.117 0.054 0.000 1.007 148 I CA -0.666 60.683 61.300 0.083 0.000 1.142 148 I CB 1.853 39.845 38.000 -0.012 0.000 1.289 148 I HN 0.143 nan 8.210 nan 0.000 0.453 149 K N 7.294 127.760 120.400 0.110 0.000 2.172 149 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 149 K C -0.739 175.840 176.600 -0.035 0.000 1.013 149 K CA -0.540 55.763 56.287 0.027 0.000 0.913 149 K CB 1.365 33.889 32.500 0.040 0.000 1.055 149 K HN 0.593 nan 8.250 nan 0.000 0.461 150 I N 7.380 127.913 120.570 -0.062 0.000 2.347 150 I HA 0.035 4.205 4.170 -0.000 0.000 0.283 150 I C 1.278 177.323 176.117 -0.120 0.000 1.058 150 I CA -0.335 60.906 61.300 -0.098 0.000 1.202 150 I CB 0.805 38.760 38.000 -0.074 0.000 1.386 150 I HN 0.575 nan 8.210 nan 0.000 0.475 151 L N 3.332 124.416 121.223 -0.232 0.000 1.882 151 L HA -0.075 4.265 4.340 -0.000 0.000 0.222 151 L C 1.384 178.169 176.870 -0.142 0.000 1.095 151 L CA 1.142 55.794 54.840 -0.313 0.000 0.794 151 L CB -0.608 40.869 42.059 -0.971 0.000 0.886 151 L HN 0.499 nan 8.230 nan 0.000 0.429 152 S N -0.811 114.799 115.700 -0.151 0.000 2.672 152 S HA 0.300 4.770 4.470 -0.000 0.000 0.276 152 S C -0.394 174.190 174.600 -0.027 0.000 1.207 152 S CA -0.464 57.770 58.200 0.057 0.000 1.002 152 S CB 0.955 64.338 63.200 0.305 0.000 0.998 152 S HN 0.411 nan 8.310 nan 0.000 0.542 153 E N 1.825 121.964 120.200 -0.102 0.000 2.933 153 E HA 0.222 4.572 4.350 -0.000 0.000 0.372 153 E C -1.558 174.884 176.600 -0.263 0.000 1.011 153 E CA -0.381 55.901 56.400 -0.197 0.000 0.704 153 E CB -0.058 29.573 29.700 -0.114 0.000 1.423 153 E HN 0.803 nan 8.360 nan 0.000 0.420 154 K N 0.737 120.846 120.400 -0.484 0.000 2.548 154 K HA 0.583 4.902 4.320 -0.000 0.000 0.282 154 K C -1.080 175.279 176.600 -0.403 0.000 1.006 154 K CA -0.900 55.164 56.287 -0.370 0.000 0.892 154 K CB 1.769 34.101 32.500 -0.281 0.000 1.499 154 K HN 0.142 nan 8.250 nan 0.000 0.433 155 S N -0.109 115.451 115.700 -0.233 0.000 2.652 155 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 155 S C 0.259 174.784 174.600 -0.124 0.000 1.243 155 S CA -0.824 57.268 58.200 -0.181 0.000 0.999 155 S CB 0.336 63.450 63.200 -0.142 0.000 0.973 155 S HN 0.606 nan 8.310 nan 0.000 0.544 156 L N 2.058 123.218 121.223 -0.105 0.000 3.039 156 L HA 0.357 4.696 4.340 -0.000 0.000 0.269 156 L C 2.141 178.947 176.870 -0.107 0.000 1.169 156 L CA -0.145 54.663 54.840 -0.053 0.000 0.986 156 L CB -0.241 41.815 42.059 -0.005 0.000 1.377 156 L HN 0.671 nan 8.230 nan 0.000 0.575 157 R N 2.391 122.798 120.500 -0.156 0.000 2.159 157 R HA -0.183 4.157 4.340 -0.000 0.000 0.249 157 R C -0.680 175.557 176.300 -0.105 0.000 1.136 157 R CA 2.420 58.420 56.100 -0.166 0.000 0.951 157 R CB -0.965 29.235 30.300 -0.167 0.000 0.876 157 R HN 0.208 nan 8.270 nan 0.000 0.440 158 P HA -0.022 nan 4.420 nan 0.000 0.249 158 P C 0.225 177.505 177.300 -0.034 0.000 1.229 158 P CA 0.875 63.946 63.100 -0.048 0.000 0.788 158 P CB 0.128 31.804 31.700 -0.040 0.000 1.072 159 L N 0.348 121.549 121.223 -0.038 0.000 2.728 159 L HA 0.249 4.588 4.340 -0.000 0.000 0.235 159 L C 0.357 177.217 176.870 -0.017 0.000 1.197 159 L CA -0.152 54.678 54.840 -0.018 0.000 0.992 159 L CB -0.941 41.117 42.059 -0.002 0.000 1.263 159 L HN 0.105 nan 8.230 nan 0.000 0.484 160 N N -0.179 118.506 118.700 -0.025 0.000 2.500 160 N HA 0.423 5.163 4.740 -0.000 0.000 0.291 160 N C -1.007 174.502 175.510 -0.001 0.000 1.092 160 N CA -0.670 52.372 53.050 -0.013 0.000 0.890 160 N CB 2.264 40.736 38.487 -0.026 0.000 1.466 160 N HN 0.057 nan 8.380 nan 0.000 0.507 161 E N 3.105 123.309 120.200 0.008 0.000 2.565 161 E HA 0.019 4.369 4.350 -0.000 0.000 0.343 161 E C -0.917 175.692 176.600 0.015 0.000 0.968 161 E CA -0.324 56.083 56.400 0.011 0.000 0.773 161 E CB 0.847 30.551 29.700 0.006 0.000 1.513 161 E HN 0.821 nan 8.360 nan 0.000 0.384 162 E N 2.337 122.549 120.200 0.019 0.000 7.265 162 E HA -0.373 3.977 4.350 -0.000 0.000 0.164 162 E C 0.347 176.960 176.600 0.022 0.000 1.481 162 E CA 1.260 57.672 56.400 0.021 0.000 2.570 162 E CB -0.388 29.322 29.700 0.016 0.000 1.722 162 E HN 0.633 nan 8.360 nan 0.000 0.432 163 E N -1.436 118.777 120.200 0.021 0.000 2.661 163 E HA -0.185 4.165 4.350 -0.000 0.000 0.295 163 E C 0.824 177.442 176.600 0.029 0.000 1.327 163 E CA 3.385 59.799 56.400 0.022 0.000 1.305 163 E CB -1.971 27.741 29.700 0.020 0.000 1.890 163 E HN 1.008 nan 8.360 nan 0.000 0.581 164 G N 1.263 110.082 108.800 0.032 0.000 2.459 164 G HA2 0.233 4.193 3.960 -0.000 0.000 0.213 164 G HA3 0.233 4.193 3.960 -0.000 0.000 0.213 164 G C 1.749 176.680 174.900 0.053 0.000 1.155 164 G CA 2.126 47.251 45.100 0.041 0.000 0.811 164 G HN 1.023 nan 8.290 nan 0.000 0.534 165 I N 0.573 121.169 120.570 0.045 0.000 4.898 165 I HA -0.437 3.733 4.170 -0.000 0.000 0.039 165 I C 2.076 178.230 176.117 0.061 0.000 0.635 165 I CA 2.182 63.508 61.300 0.043 0.000 0.252 165 I CB -1.868 36.156 38.000 0.041 0.000 0.343 165 I HN 0.171 nan 8.210 nan 0.000 0.151 166 I N 1.938 122.555 120.570 0.078 0.000 2.044 166 I HA -0.298 3.872 4.170 -0.000 0.000 0.234 166 I C 2.892 179.129 176.117 0.201 0.000 1.031 166 I CA 2.824 64.199 61.300 0.125 0.000 1.305 166 I CB -1.640 36.491 38.000 0.218 0.000 1.026 166 I HN 0.543 nan 8.210 nan 0.000 0.392 167 E N 0.643 120.945 120.200 0.169 0.000 2.108 167 E HA -0.309 4.041 4.350 -0.000 0.000 0.203 167 E C 2.059 178.723 176.600 0.107 0.000 1.022 167 E CA 1.885 58.366 56.400 0.135 0.000 0.823 167 E CB -0.442 29.317 29.700 0.097 0.000 0.744 167 E HN 0.457 nan 8.360 nan 0.000 0.456 168 Q N 0.525 120.379 119.800 0.090 0.000 2.050 168 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 168 Q C 1.682 177.731 176.000 0.082 0.000 0.980 168 Q CA 1.620 57.464 55.803 0.068 0.000 0.840 168 Q CB -0.209 28.561 28.738 0.053 0.000 0.898 168 Q HN 0.211 nan 8.270 nan 0.000 0.424 169 N N -0.165 118.607 118.700 0.121 0.000 2.084 169 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 169 N C 1.523 177.150 175.510 0.196 0.000 1.030 169 N CA 1.442 54.590 53.050 0.163 0.000 0.849 169 N CB -0.550 38.040 38.487 0.171 0.000 1.012 169 N HN 0.382 nan 8.380 nan 0.000 0.423 170 A N 2.157 125.132 122.820 0.259 0.000 1.873 170 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 170 A C 2.216 179.761 177.584 -0.064 0.000 1.193 170 A CA 1.055 53.099 52.037 0.011 0.000 0.629 170 A CB -0.887 18.113 19.000 -0.000 0.000 0.826 170 A HN 0.259 nan 8.150 nan 0.000 0.447 171 L N 0.121 121.340 121.223 -0.007 0.000 2.042 171 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 171 L C 2.452 179.298 176.870 -0.041 0.000 1.076 171 L CA 2.792 57.617 54.840 -0.024 0.000 0.749 171 L CB -1.058 41.003 42.059 0.003 0.000 0.893 171 L HN 0.766 nan 8.230 nan 0.000 0.432 172 E N -0.323 119.864 120.200 -0.021 0.000 2.209 172 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 172 E C 2.204 178.740 176.600 -0.107 0.000 0.993 172 E CA 1.322 57.705 56.400 -0.028 0.000 0.819 172 E CB -0.074 29.640 29.700 0.022 0.000 0.745 172 E HN 0.616 nan 8.360 nan 0.000 0.477 173 I N 0.443 120.888 120.570 -0.207 0.000 2.339 173 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 173 I C 2.569 178.548 176.117 -0.229 0.000 1.096 173 I CA 0.653 61.716 61.300 -0.395 0.000 1.408 173 I CB -0.311 37.350 38.000 -0.564 0.000 1.092 173 I HN 0.187 nan 8.210 nan 0.000 0.423 174 A N 0.758 123.474 122.820 -0.172 0.000 1.873 174 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 174 A C 2.370 179.911 177.584 -0.072 0.000 1.193 174 A CA 2.728 54.697 52.037 -0.113 0.000 0.629 174 A CB -1.225 17.719 19.000 -0.094 0.000 0.826 174 A HN 0.371 nan 8.150 nan 0.000 0.447 175 T N -0.422 114.094 114.554 -0.064 0.000 2.595 175 T HA -0.199 4.151 4.350 -0.000 0.000 0.264 175 T C 1.865 176.536 174.700 -0.050 0.000 1.058 175 T CA 1.922 63.994 62.100 -0.047 0.000 1.166 175 T CB -0.434 68.411 68.868 -0.038 0.000 0.863 175 T HN 0.690 nan 8.240 nan 0.000 0.415 176 E N 0.743 120.914 120.200 -0.048 0.000 2.301 176 E HA -0.150 4.200 4.350 -0.000 0.000 0.202 176 E C 1.851 178.484 176.600 0.054 0.000 1.017 176 E CA 1.069 57.459 56.400 -0.016 0.000 0.831 176 E CB -0.544 29.171 29.700 0.025 0.000 0.742 176 E HN 0.501 nan 8.360 nan 0.000 0.491 177 L N -1.039 120.212 121.223 0.047 0.000 2.145 177 L HA 0.123 4.463 4.340 -0.000 0.000 0.201 177 L C 2.301 179.227 176.870 0.093 0.000 1.075 177 L CA 0.855 55.772 54.840 0.128 0.000 0.773 177 L CB -0.546 41.531 42.059 0.030 0.000 0.936 177 L HN 0.304 nan 8.230 nan 0.000 0.451 178 A N 0.477 123.309 122.820 0.020 0.000 1.927 178 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 178 A C 1.870 179.460 177.584 0.010 0.000 1.185 178 A CA 2.281 54.325 52.037 0.012 0.000 0.639 178 A CB -0.528 18.465 19.000 -0.012 0.000 0.820 178 A HN 0.544 nan 8.150 nan 0.000 0.451 179 E N -1.027 119.141 120.200 -0.053 0.000 2.051 179 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 179 E C 1.774 178.359 176.600 -0.024 0.000 0.991 179 E CA 1.659 57.996 56.400 -0.105 0.000 0.799 179 E CB -0.538 29.006 29.700 -0.259 0.000 0.748 179 E HN 0.821 nan 8.360 nan 0.000 0.449 180 Y N 0.165 120.527 120.300 0.103 0.000 2.207 180 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 180 Y C 2.306 178.332 175.900 0.210 0.000 1.156 180 Y CA 0.605 58.814 58.100 0.181 0.000 1.182 180 Y CB -0.196 38.310 38.460 0.076 0.000 0.979 180 Y HN -0.080 nan 8.280 nan 0.000 0.521 181 V N 0.341 120.407 119.914 0.253 0.000 2.223 181 V HA -0.303 3.817 4.120 -0.000 0.000 0.244 181 V C 2.240 178.426 176.094 0.153 0.000 1.045 181 V CA 1.784 64.185 62.300 0.169 0.000 1.000 181 V CB -0.485 31.395 31.823 0.094 0.000 0.635 181 V HN 0.322 nan 8.190 nan 0.000 0.445 182 K N 0.108 120.568 120.400 0.101 0.000 2.113 182 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 182 K C 2.101 178.738 176.600 0.062 0.000 1.047 182 K CA 1.932 58.257 56.287 0.062 0.000 0.928 182 K CB -0.535 31.983 32.500 0.029 0.000 0.716 182 K HN 0.664 nan 8.250 nan 0.000 0.446 183 Q N -0.749 119.108 119.800 0.096 0.000 2.369 183 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 183 Q C 0.527 176.466 176.000 -0.102 0.000 0.963 183 Q CA 1.164 56.976 55.803 0.015 0.000 0.894 183 Q CB 0.237 29.012 28.738 0.061 0.000 0.965 183 Q HN 0.363 nan 8.270 nan 0.000 0.475 184 Y N -0.842 119.505 120.300 0.079 0.000 2.563 184 Y HA 0.164 4.713 4.550 -0.001 0.000 0.250 184 Y C -0.439 175.481 175.900 0.033 0.000 1.126 184 Y CA -0.364 57.778 58.100 0.070 0.000 1.231 184 Y CB 0.815 39.324 38.460 0.082 0.000 1.288 184 Y HN 0.088 nan 8.280 nan 0.000 0.537 185 D N 2.214 122.708 120.400 0.157 0.000 2.894 185 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 185 D C -2.446 173.896 176.300 0.070 0.000 1.245 185 D CA 0.047 54.102 54.000 0.091 0.000 0.728 185 D CB 0.102 40.938 40.800 0.059 0.000 0.924 185 D HN 0.173 nan 8.370 nan 0.000 0.395 186 P HA 0.140 nan 4.420 nan 0.000 0.274 186 P C 0.394 177.685 177.300 -0.015 0.000 1.246 186 P CA -0.373 62.720 63.100 -0.011 0.000 0.795 186 P CB 0.864 32.542 31.700 -0.037 0.000 1.006 187 D N -0.121 120.239 120.400 -0.067 0.000 2.103 187 D HA 0.062 4.702 4.640 -0.000 0.000 0.199 187 D C 0.791 177.107 176.300 0.027 0.000 0.978 187 D CA 1.301 55.282 54.000 -0.032 0.000 0.829 187 D CB -0.004 40.697 40.800 -0.165 0.000 0.981 187 D HN 0.500 nan 8.370 nan 0.000 0.464 188 A N -0.087 122.731 122.820 -0.003 0.000 2.515 188 A HA 0.673 4.993 4.320 -0.000 0.000 0.296 188 A C -1.054 176.555 177.584 0.042 0.000 1.094 188 A CA -0.603 51.482 52.037 0.080 0.000 0.718 188 A CB 1.576 20.635 19.000 0.098 0.000 1.307 188 A HN 0.020 nan 8.150 nan 0.000 0.408 189 I N 1.372 122.008 120.570 0.110 0.000 2.406 189 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 189 I C -0.726 175.450 176.117 0.099 0.000 0.999 189 I CA -0.364 60.970 61.300 0.058 0.000 1.124 189 I CB 1.686 39.709 38.000 0.039 0.000 1.289 189 I HN 0.523 nan 8.210 nan 0.000 0.441 190 L N 6.928 128.167 121.223 0.026 0.000 2.280 190 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 190 L C -1.178 175.695 176.870 0.006 0.000 1.023 190 L CA -0.744 54.116 54.840 0.034 0.000 0.819 190 L CB 1.062 43.103 42.059 -0.031 0.000 1.212 190 L HN 0.450 nan 8.230 nan 0.000 0.420 191 L N 4.867 126.101 121.223 0.018 0.000 2.265 191 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 191 L C 0.084 176.947 176.870 -0.011 0.000 1.033 191 L CA 0.002 54.829 54.840 -0.022 0.000 0.814 191 L CB 1.083 43.116 42.059 -0.044 0.000 1.203 191 L HN 0.744 nan 8.230 nan 0.000 0.423 192 A N 2.675 125.484 122.820 -0.017 0.000 2.566 192 A HA 0.990 5.310 4.320 -0.000 0.000 0.292 192 A C -0.232 177.358 177.584 0.011 0.000 1.112 192 A CA 0.077 52.115 52.037 0.001 0.000 0.707 192 A CB 2.117 21.121 19.000 0.006 0.000 1.302 192 A HN 0.925 nan 8.150 nan 0.000 0.409 193 G N -0.438 108.381 108.800 0.032 0.000 2.369 193 G HA2 0.415 4.375 3.960 -0.000 0.000 0.307 193 G HA3 0.415 4.375 3.960 -0.000 0.000 0.307 193 G C -3.535 171.411 174.900 0.076 0.000 1.327 193 G CA -0.277 44.859 45.100 0.061 0.000 0.963 193 G HN 0.758 nan 8.290 nan 0.000 0.590 194 P HA 0.398 nan 4.420 nan 0.000 0.271 194 P C 0.977 178.350 177.300 0.123 0.000 1.226 194 P CA 1.299 64.466 63.100 0.112 0.000 0.765 194 P CB 0.671 32.449 31.700 0.130 0.000 0.835 195 G N 4.786 113.655 108.800 0.116 0.000 2.998 195 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.315 195 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.315 195 G C 0.325 175.357 174.900 0.221 0.000 0.204 195 G CA 0.375 45.569 45.100 0.157 0.000 1.237 195 G HN 0.719 nan 8.290 nan 0.000 0.389 196 F N 2.240 122.241 119.950 0.085 0.000 2.606 196 F HA -0.403 4.120 4.527 -0.007 0.000 0.633 196 F C 1.558 177.461 175.800 0.173 0.000 0.489 196 F CA 3.084 61.144 58.000 0.100 0.000 0.666 196 F CB -1.661 37.385 39.000 0.076 0.000 1.591 196 F HN 1.065 nan 8.300 nan 0.000 0.255 197 F N 3.127 122.476 119.950 -1.002 0.000 2.115 197 F HA -0.220 4.307 4.527 0.001 0.000 0.300 197 F C 2.601 178.196 175.800 -0.341 0.000 1.092 197 F CA 2.978 60.458 58.000 -0.867 0.000 1.245 197 F CB -0.884 37.807 39.000 -0.514 0.000 0.995 197 F HN 0.530 nan 8.300 nan 0.000 0.481 198 K N 0.040 120.303 120.400 -0.228 0.000 2.103 198 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 198 K C 1.698 178.179 176.600 -0.197 0.000 1.048 198 K CA 1.983 58.113 56.287 -0.260 0.000 0.930 198 K CB -0.847 31.591 32.500 -0.103 0.000 0.716 198 K HN 0.382 nan 8.250 nan 0.000 0.444 199 E N 0.774 120.925 120.200 -0.083 0.000 2.153 199 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 199 E C 1.953 178.535 176.600 -0.030 0.000 0.988 199 E CA 1.109 57.502 56.400 -0.012 0.000 0.811 199 E CB -0.010 29.745 29.700 0.091 0.000 0.746 199 E HN 0.358 nan 8.360 nan 0.000 0.466 200 E N 0.845 121.005 120.200 -0.067 0.000 2.047 200 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 200 E C 2.042 178.552 176.600 -0.150 0.000 0.987 200 E CA 0.782 57.158 56.400 -0.039 0.000 0.799 200 E CB -0.119 29.595 29.700 0.024 0.000 0.752 200 E HN 0.024 nan 8.360 nan 0.000 0.449 201 V N 0.341 120.047 119.914 -0.347 0.000 2.490 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 201 V C 2.442 178.421 176.094 -0.191 0.000 1.061 201 V CA 1.770 63.869 62.300 -0.335 0.000 1.064 201 V CB -0.675 30.844 31.823 -0.507 0.000 0.670 201 V HN 0.305 nan 8.190 nan 0.000 0.461 202 S N -0.131 115.477 115.700 -0.153 0.000 2.348 202 S HA -0.302 4.168 4.470 -0.000 0.000 0.221 202 S C 2.182 176.742 174.600 -0.068 0.000 1.033 202 S CA 2.231 60.374 58.200 -0.094 0.000 1.010 202 S CB -0.335 62.823 63.200 -0.070 0.000 0.891 202 S HN 0.624 nan 8.310 nan 0.000 0.442 203 K N 0.431 120.800 120.400 -0.052 0.000 2.089 203 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 203 K C 2.005 178.586 176.600 -0.032 0.000 1.048 203 K CA 1.494 57.764 56.287 -0.028 0.000 0.926 203 K CB -0.110 32.388 32.500 -0.003 0.000 0.714 203 K HN 0.214 nan 8.250 nan 0.000 0.448 204 K N 0.590 120.961 120.400 -0.049 0.000 1.975 204 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 204 K C 2.132 178.704 176.600 -0.046 0.000 1.041 204 K CA 1.168 57.428 56.287 -0.045 0.000 0.942 204 K CB -1.164 31.301 32.500 -0.058 0.000 0.729 204 K HN 0.138 nan 8.250 nan 0.000 0.439 205 V N 2.591 122.467 119.914 -0.063 0.000 2.363 205 V HA -0.350 3.770 4.120 -0.000 0.000 0.254 205 V C 1.975 178.047 176.094 -0.037 0.000 1.074 205 V CA 2.459 64.727 62.300 -0.052 0.000 1.069 205 V CB -0.492 31.294 31.823 -0.062 0.000 0.659 205 V HN 0.384 nan 8.190 nan 0.000 0.455 206 N N 0.112 118.789 118.700 -0.039 0.000 2.188 206 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 206 N C 1.577 177.073 175.510 -0.023 0.000 1.018 206 N CA 1.359 54.390 53.050 -0.031 0.000 0.858 206 N CB -0.430 38.036 38.487 -0.034 0.000 0.989 206 N HN 0.574 nan 8.380 nan 0.000 0.426 207 A N 0.118 122.925 122.820 -0.022 0.000 2.248 207 A HA 0.045 4.365 4.320 -0.000 0.000 0.210 207 A C 1.610 179.186 177.584 -0.014 0.000 1.174 207 A CA 0.559 52.587 52.037 -0.016 0.000 0.750 207 A CB -0.747 18.245 19.000 -0.013 0.000 0.780 207 A HN 0.583 nan 8.150 nan 0.000 0.478 208 I N -3.237 117.323 120.570 -0.016 0.000 4.050 208 I HA 0.339 4.509 4.170 -0.000 0.000 0.327 208 I C 0.446 176.557 176.117 -0.010 0.000 1.473 208 I CA -0.071 61.221 61.300 -0.013 0.000 1.124 208 I CB 0.539 38.529 38.000 -0.016 0.000 1.129 208 I HN 0.122 nan 8.210 nan 0.000 0.428 209 L N -1.642 119.575 121.223 -0.010 0.000 1.978 209 L HA 0.412 4.752 4.340 -0.000 0.000 0.210 209 L C 1.164 178.031 176.870 -0.006 0.000 1.184 209 L CA 0.494 55.331 54.840 -0.005 0.000 1.208 209 L CB -0.887 41.171 42.059 -0.002 0.000 2.497 209 L HN 0.052 nan 8.230 nan 0.000 0.519 210 K N 1.408 121.803 120.400 -0.010 0.000 2.971 210 K HA -0.348 3.972 4.320 -0.000 0.000 0.265 210 K C 0.449 177.046 176.600 -0.006 0.000 1.052 210 K CA 1.458 57.738 56.287 -0.011 0.000 0.780 210 K CB -1.614 30.880 32.500 -0.011 0.000 1.214 210 K HN 0.809 nan 8.250 nan 0.000 0.478 211 N N -0.508 118.193 118.700 0.000 0.000 2.220 211 N HA 0.017 4.757 4.740 -0.000 0.000 0.195 211 N C -0.620 174.899 175.510 0.015 0.000 1.123 211 N CA -0.283 52.772 53.050 0.008 0.000 0.874 211 N CB 0.340 38.833 38.487 0.011 0.000 0.995 211 N HN 0.085 nan 8.380 nan 0.000 0.498 212 K N 0.924 121.331 120.400 0.012 0.000 2.395 212 K HA 0.339 4.659 4.320 -0.000 0.000 0.247 212 K C -0.888 175.719 176.600 0.012 0.000 0.973 212 K CA -0.548 55.753 56.287 0.023 0.000 0.828 212 K CB 1.875 34.392 32.500 0.029 0.000 1.272 212 K HN -0.028 nan 8.250 nan 0.000 0.439 213 K N 2.045 122.467 120.400 0.037 0.000 2.285 213 K HA 0.260 4.580 4.320 -0.000 0.000 0.286 213 K C 0.296 176.901 176.600 0.008 0.000 1.072 213 K CA -0.534 55.752 56.287 -0.002 0.000 0.913 213 K CB -0.082 32.466 32.500 0.080 0.000 1.067 213 K HN 0.441 nan 8.250 nan 0.000 0.479 214 I N 0.200 120.710 120.570 -0.100 0.000 2.336 214 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 214 I C -0.882 175.134 176.117 -0.169 0.000 0.991 214 I CA -0.570 60.700 61.300 -0.050 0.000 1.227 214 I CB 0.354 38.324 38.000 -0.050 0.000 1.366 214 I HN 0.309 nan 8.210 nan 0.000 0.466 215 Y N 5.763 126.046 120.300 -0.027 0.000 2.496 215 Y HA 0.776 5.329 4.550 0.004 0.000 0.331 215 Y C -0.054 175.829 175.900 -0.028 0.000 1.140 215 Y CA -0.878 57.208 58.100 -0.024 0.000 1.166 215 Y CB 1.805 40.251 38.460 -0.023 0.000 1.249 215 Y HN 0.505 nan 8.280 nan 0.000 0.479 216 I N 1.648 122.288 120.570 0.118 0.000 2.569 216 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 216 I C -1.456 174.697 176.117 0.061 0.000 1.088 216 I CA -0.467 60.867 61.300 0.058 0.000 1.047 216 I CB 2.181 40.191 38.000 0.017 0.000 1.237 216 I HN 0.622 nan 8.210 nan 0.000 0.421 217 D N 3.325 123.751 120.400 0.044 0.000 2.583 217 D HA 0.611 5.251 4.640 -0.000 0.000 0.248 217 D C -1.324 174.995 176.300 0.032 0.000 1.209 217 D CA -0.207 53.816 54.000 0.038 0.000 0.848 217 D CB 2.216 43.036 40.800 0.034 0.000 1.431 217 D HN 0.421 nan 8.370 nan 0.000 0.436 218 S N 0.141 115.861 115.700 0.034 0.000 2.521 218 S HA 0.789 5.259 4.470 -0.000 0.000 0.295 218 S C -0.516 174.108 174.600 0.040 0.000 1.098 218 S CA -0.685 57.538 58.200 0.040 0.000 0.999 218 S CB 1.119 64.347 63.200 0.047 0.000 1.034 218 S HN 0.672 nan 8.310 nan 0.000 0.483 219 V N 0.061 120.002 119.914 0.045 0.000 2.914 219 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 219 V C 1.182 177.313 176.094 0.061 0.000 1.084 219 V CA -0.394 61.934 62.300 0.047 0.000 0.963 219 V CB 1.192 33.041 31.823 0.042 0.000 1.025 219 V HN 1.086 nan 8.190 nan 0.000 0.432 220 S N 0.763 116.501 115.700 0.063 0.000 2.507 220 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 220 S C 0.756 175.413 174.600 0.095 0.000 0.988 220 S CA 0.693 58.939 58.200 0.076 0.000 0.944 220 S CB -0.638 62.603 63.200 0.069 0.000 0.762 220 S HN 1.871 nan 8.310 nan 0.000 0.526 221 S N -0.907 114.846 115.700 0.087 0.000 2.625 221 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 221 S C -0.780 173.866 174.600 0.077 0.000 1.161 221 S CA -0.527 57.729 58.200 0.094 0.000 0.820 221 S CB 1.293 64.549 63.200 0.093 0.000 1.137 221 S HN 0.766 nan 8.310 nan 0.000 0.470 222 A N 1.416 124.280 122.820 0.074 0.000 3.257 222 A HA 0.671 4.991 4.320 -0.000 0.000 0.308 222 A C 0.502 178.104 177.584 0.030 0.000 1.175 222 A CA 0.002 52.077 52.037 0.062 0.000 1.018 222 A CB -1.144 17.914 19.000 0.097 0.000 1.088 222 A HN 1.277 nan 8.150 nan 0.000 0.567 223 T N -3.346 111.223 114.554 0.024 0.000 2.718 223 T HA 0.424 4.774 4.350 -0.000 0.000 0.267 223 T C 0.957 175.657 174.700 0.000 0.000 0.957 223 T CA -0.673 61.431 62.100 0.008 0.000 1.025 223 T CB 0.781 69.662 68.868 0.022 0.000 1.355 223 T HN 0.235 nan 8.240 nan 0.000 0.572 224 R N -0.230 120.271 120.500 0.001 0.000 2.235 224 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 224 R C 2.420 178.752 176.300 0.053 0.000 1.059 224 R CA 0.935 57.029 56.100 -0.009 0.000 0.997 224 R CB -0.702 29.606 30.300 0.013 0.000 0.884 224 R HN 0.728 nan 8.270 nan 0.000 0.462 225 A N 0.876 123.741 122.820 0.075 0.000 1.872 225 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 225 A C 2.370 180.006 177.584 0.087 0.000 1.187 225 A CA 1.449 53.549 52.037 0.104 0.000 0.614 225 A CB -0.854 18.186 19.000 0.067 0.000 0.826 225 A HN 0.391 nan 8.150 nan 0.000 0.442 226 G N -0.374 108.458 108.800 0.053 0.000 2.448 226 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 226 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 226 G C 1.453 176.368 174.900 0.024 0.000 1.127 226 G CA 1.173 46.299 45.100 0.043 0.000 0.766 226 G HN 0.424 nan 8.290 nan 0.000 0.552 227 L N -0.057 121.161 121.223 -0.009 0.000 2.005 227 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 227 L C 2.561 179.392 176.870 -0.065 0.000 1.072 227 L CA 1.696 56.492 54.840 -0.073 0.000 0.744 227 L CB -0.647 41.316 42.059 -0.160 0.000 0.895 227 L HN 0.221 nan 8.230 nan 0.000 0.433 228 H N -0.509 118.564 119.070 0.005 0.000 2.456 228 H HA -0.141 4.415 4.556 0.001 0.000 0.296 228 H C 2.092 177.426 175.328 0.010 0.000 1.079 228 H CA 1.577 57.631 56.048 0.010 0.000 1.322 228 H CB 0.179 29.951 29.762 0.017 0.000 1.388 228 H HN 0.568 nan 8.280 nan 0.000 0.538 229 E N 0.318 120.594 120.200 0.127 0.000 2.046 229 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 229 E C 2.343 178.969 176.600 0.044 0.000 0.982 229 E CA 0.674 57.120 56.400 0.076 0.000 0.800 229 E CB 0.233 29.970 29.700 0.061 0.000 0.756 229 E HN 0.074 nan 8.360 nan 0.000 0.449 230 V N 1.388 121.318 119.914 0.026 0.000 2.295 230 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 230 V C 2.425 178.516 176.094 -0.006 0.000 1.049 230 V CA 1.550 63.852 62.300 0.004 0.000 1.024 230 V CB -0.362 31.454 31.823 -0.012 0.000 0.648 230 V HN 0.348 nan 8.190 nan 0.000 0.447 231 L N -0.533 120.687 121.223 -0.004 0.000 2.127 231 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 231 L C 2.157 179.030 176.870 0.006 0.000 1.089 231 L CA 1.251 56.086 54.840 -0.008 0.000 0.757 231 L CB -0.488 41.574 42.059 0.004 0.000 0.899 231 L HN 0.227 nan 8.230 nan 0.000 0.434 232 K N 0.097 120.513 120.400 0.026 0.000 2.417 232 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 232 K C 0.372 176.977 176.600 0.009 0.000 1.023 232 K CA 0.171 56.471 56.287 0.023 0.000 1.122 232 K CB 0.187 32.711 32.500 0.041 0.000 0.850 232 K HN 0.290 nan 8.250 nan 0.000 0.521 233 R N 0.664 121.165 120.500 0.002 0.000 2.532 233 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 233 R C 0.669 176.960 176.300 -0.013 0.000 1.032 233 R CA -0.592 55.506 56.100 -0.003 0.000 1.089 233 R CB 0.708 31.008 30.300 0.001 0.000 1.098 233 R HN -0.032 nan 8.270 nan 0.000 0.526 234 D N 1.146 121.539 120.400 -0.012 0.000 2.265 234 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 234 D C 1.606 177.892 176.300 -0.024 0.000 0.977 234 D CA 1.153 55.144 54.000 -0.015 0.000 0.871 234 D CB 0.103 40.897 40.800 -0.009 0.000 0.925 234 D HN 0.359 nan 8.370 nan 0.000 0.485 235 I N 1.241 121.797 120.570 -0.024 0.000 2.264 235 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 235 I C 1.907 177.961 176.117 -0.105 0.000 1.111 235 I CA 0.890 62.166 61.300 -0.041 0.000 1.382 235 I CB -0.103 37.884 38.000 -0.022 0.000 1.060 235 I HN -0.109 nan 8.210 nan 0.000 0.418 236 I N 0.320 120.833 120.570 -0.095 0.000 2.163 236 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 236 I C 2.235 178.283 176.117 -0.115 0.000 1.085 236 I CA 1.519 62.745 61.300 -0.122 0.000 1.347 236 I CB -1.830 36.118 38.000 -0.087 0.000 1.044 236 I HN 0.238 nan 8.210 nan 0.000 0.408 237 D N 0.842 121.198 120.400 -0.073 0.000 2.104 237 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 237 D C 2.180 178.445 176.300 -0.059 0.000 0.994 237 D CA 1.521 55.489 54.000 -0.054 0.000 0.830 237 D CB -0.057 40.724 40.800 -0.032 0.000 0.959 237 D HN 0.118 nan 8.370 nan 0.000 0.452 238 K N 0.569 120.932 120.400 -0.061 0.000 2.044 238 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 238 K C 1.942 178.479 176.600 -0.104 0.000 1.049 238 K CA 1.192 57.455 56.287 -0.041 0.000 0.927 238 K CB -0.542 31.959 32.500 0.002 0.000 0.713 238 K HN 0.206 nan 8.250 nan 0.000 0.443 239 I N 0.072 120.467 120.570 -0.292 0.000 2.226 239 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 239 I C 2.136 178.156 176.117 -0.160 0.000 1.100 239 I CA 0.960 61.986 61.300 -0.456 0.000 1.374 239 I CB -0.269 37.348 38.000 -0.638 0.000 1.057 239 I HN 0.237 nan 8.210 nan 0.000 0.413 240 M N 0.036 119.570 119.600 -0.110 0.000 2.086 240 M HA -0.142 4.337 4.480 -0.000 0.000 0.261 240 M C 2.431 178.763 176.300 0.053 0.000 1.067 240 M CA 1.922 57.208 55.300 -0.022 0.000 1.116 240 M CB -1.694 30.884 32.600 -0.036 0.000 1.348 240 M HN 0.204 nan 8.290 nan 0.000 0.407 241 T N 0.262 114.829 114.554 0.020 0.000 2.867 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 241 T C 1.368 176.097 174.700 0.047 0.000 1.057 241 T CA 1.262 63.380 62.100 0.031 0.000 1.136 241 T CB -0.219 68.657 68.868 0.012 0.000 0.874 241 T HN 0.260 nan 8.240 nan 0.000 0.466 242 D N 0.075 120.516 120.400 0.069 0.000 2.144 242 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 242 D C 1.649 178.006 176.300 0.095 0.000 0.978 242 D CA 0.726 54.782 54.000 0.094 0.000 0.833 242 D CB -0.336 40.567 40.800 0.172 0.000 0.961 242 D HN 0.388 nan 8.370 nan 0.000 0.470 243 Y N 1.759 122.062 120.300 0.005 0.000 2.089 243 Y HA -0.174 4.375 4.550 -0.001 0.000 0.282 243 Y C 2.310 178.209 175.900 -0.002 0.000 1.139 243 Y CA 1.910 60.011 58.100 0.001 0.000 1.123 243 Y CB -0.222 38.226 38.460 -0.020 0.000 0.980 243 Y HN -0.068 nan 8.280 nan 0.000 0.493 244 E N 0.012 120.214 120.200 0.002 0.000 2.118 244 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 244 E C 2.223 178.759 176.600 -0.108 0.000 0.992 244 E CA 1.604 57.958 56.400 -0.078 0.000 0.804 244 E CB -0.335 29.378 29.700 0.021 0.000 0.741 244 E HN 0.611 nan 8.360 nan 0.000 0.458 245 I N 0.519 121.053 120.570 -0.060 0.000 2.286 245 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 245 I C 2.464 178.532 176.117 -0.081 0.000 1.115 245 I CA 0.945 62.215 61.300 -0.050 0.000 1.392 245 I CB -0.289 37.698 38.000 -0.021 0.000 1.065 245 I HN 0.178 nan 8.210 nan 0.000 0.418 246 A N 1.484 124.233 122.820 -0.119 0.000 1.897 246 A HA -0.149 4.170 4.320 -0.000 0.000 0.215 246 A C 2.290 179.763 177.584 -0.185 0.000 1.181 246 A CA 1.489 53.445 52.037 -0.134 0.000 0.620 246 A CB -0.734 18.189 19.000 -0.128 0.000 0.821 246 A HN 0.550 nan 8.150 nan 0.000 0.443 247 I N -2.468 117.917 120.570 -0.309 0.000 2.315 247 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 247 I C 2.066 178.093 176.117 -0.149 0.000 1.117 247 I CA 1.557 62.694 61.300 -0.273 0.000 1.404 247 I CB -0.890 36.880 38.000 -0.384 0.000 1.071 247 I HN 0.164 nan 8.210 nan 0.000 0.419 248 G N 0.294 109.019 108.800 -0.125 0.000 2.744 248 G HA2 0.214 4.174 3.960 -0.000 0.000 0.211 248 G HA3 0.214 4.174 3.960 -0.000 0.000 0.211 248 G C 1.609 176.474 174.900 -0.060 0.000 1.143 248 G CA 0.601 45.655 45.100 -0.077 0.000 0.788 248 G HN 0.576 nan 8.290 nan 0.000 0.534 249 A N 1.643 124.425 122.820 -0.064 0.000 1.887 249 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 249 A C 2.237 179.797 177.584 -0.040 0.000 1.198 249 A CA 1.581 53.592 52.037 -0.044 0.000 0.628 249 A CB -0.207 18.769 19.000 -0.040 0.000 0.847 249 A HN 0.426 nan 8.150 nan 0.000 0.449 250 K N -0.600 119.771 120.400 -0.049 0.000 2.097 250 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 250 K C 1.685 178.265 176.600 -0.033 0.000 1.050 250 K CA 1.264 57.528 56.287 -0.038 0.000 0.938 250 K CB -0.192 32.283 32.500 -0.042 0.000 0.718 250 K HN 0.056 nan 8.250 nan 0.000 0.442 251 K N 0.718 121.094 120.400 -0.041 0.000 2.103 251 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 251 K C 2.072 178.656 176.600 -0.027 0.000 1.048 251 K CA 1.555 57.822 56.287 -0.034 0.000 0.930 251 K CB -0.292 32.184 32.500 -0.040 0.000 0.716 251 K HN 0.249 nan 8.250 nan 0.000 0.444 252 M N 1.739 121.321 119.600 -0.030 0.000 2.213 252 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 252 M C 1.458 177.746 176.300 -0.020 0.000 1.062 252 M CA 1.617 56.901 55.300 -0.026 0.000 1.105 252 M CB -0.079 32.504 32.600 -0.029 0.000 1.385 252 M HN 0.108 nan 8.290 nan 0.000 0.417 253 E N -0.530 119.659 120.200 -0.018 0.000 2.072 253 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 253 E C 1.981 178.575 176.600 -0.010 0.000 0.985 253 E CA 1.173 57.565 56.400 -0.013 0.000 0.801 253 E CB -0.368 29.325 29.700 -0.012 0.000 0.750 253 E HN 0.551 nan 8.360 nan 0.000 0.452 254 K N 0.947 121.341 120.400 -0.011 0.000 2.152 254 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 254 K C 2.041 178.638 176.600 -0.005 0.000 1.048 254 K CA 1.103 57.385 56.287 -0.008 0.000 0.933 254 K CB -0.028 32.465 32.500 -0.011 0.000 0.721 254 K HN 0.084 nan 8.250 nan 0.000 0.447 255 A N 0.851 123.667 122.820 -0.007 0.000 1.874 255 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 255 A C 2.053 179.640 177.584 0.005 0.000 1.189 255 A CA 1.093 53.130 52.037 0.000 0.000 0.615 255 A CB -0.286 18.712 19.000 -0.004 0.000 0.830 255 A HN 0.209 nan 8.150 nan 0.000 0.443 256 M N -0.282 119.316 119.600 -0.004 0.000 2.067 256 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 256 M C 2.039 178.341 176.300 0.004 0.000 1.069 256 M CA 1.985 57.284 55.300 -0.003 0.000 1.117 256 M CB -1.598 30.996 32.600 -0.010 0.000 1.334 256 M HN 0.710 nan 8.290 nan 0.000 0.407 257 E N 0.174 120.376 120.200 0.002 0.000 2.204 257 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 257 E C 2.012 178.617 176.600 0.009 0.000 0.990 257 E CA 0.834 57.237 56.400 0.005 0.000 0.821 257 E CB 0.040 29.742 29.700 0.003 0.000 0.750 257 E HN 0.265 nan 8.360 nan 0.000 0.477 258 L N 0.471 121.699 121.223 0.009 0.000 2.095 258 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 258 L C 2.132 179.013 176.870 0.019 0.000 1.080 258 L CA 1.015 55.862 54.840 0.012 0.000 0.759 258 L CB -0.675 41.389 42.059 0.009 0.000 0.914 258 L HN 0.294 nan 8.230 nan 0.000 0.439 259 L N 0.933 122.171 121.223 0.026 0.000 1.951 259 L HA -0.146 4.194 4.340 -0.000 0.000 0.222 259 L C 1.932 178.824 176.870 0.036 0.000 1.078 259 L CA 2.316 57.182 54.840 0.042 0.000 0.778 259 L CB -1.468 40.624 42.059 0.053 0.000 0.893 259 L HN 0.250 nan 8.230 nan 0.000 0.436 260 A N -0.885 121.951 122.820 0.028 0.000 2.305 260 A HA 0.195 4.515 4.320 -0.000 0.000 0.236 260 A C 0.586 178.181 177.584 0.018 0.000 1.392 260 A CA 0.655 52.706 52.037 0.023 0.000 1.205 260 A CB -0.955 18.055 19.000 0.017 0.000 0.881 260 A HN 0.423 nan 8.150 nan 0.000 0.558 261 K N -0.633 119.778 120.400 0.019 0.000 3.310 261 K HA 0.139 4.459 4.320 -0.000 0.000 0.179 261 K C -0.057 176.553 176.600 0.016 0.000 1.298 261 K CA 0.155 56.452 56.287 0.016 0.000 0.711 261 K CB -0.528 31.980 32.500 0.013 0.000 1.083 261 K HN 0.247 nan 8.250 nan 0.000 0.493 262 Q N -1.736 118.075 119.800 0.018 0.000 2.340 262 Q HA 0.262 4.602 4.340 -0.000 0.000 0.173 262 Q C -1.300 174.711 176.000 0.019 0.000 0.692 262 Q CA 0.563 56.377 55.803 0.019 0.000 0.904 262 Q CB -0.138 28.611 28.738 0.019 0.000 1.228 262 Q HN 0.363 nan 8.270 nan 0.000 0.387 263 P HA 0.160 nan 4.420 nan 0.000 0.212 263 P C -0.502 176.810 177.300 0.020 0.000 1.131 263 P CA -0.246 62.867 63.100 0.021 0.000 0.746 263 P CB -0.175 31.538 31.700 0.020 0.000 1.047 264 E N 0.623 120.832 120.200 0.016 0.000 3.160 264 E HA -0.101 4.248 4.350 -0.000 0.000 0.219 264 E C 0.268 176.872 176.600 0.007 0.000 1.126 264 E CA 0.579 56.983 56.400 0.007 0.000 0.915 264 E CB -0.838 28.856 29.700 -0.009 0.000 0.985 264 E HN 0.321 nan 8.360 nan 0.000 0.536 265 L N 1.749 122.976 121.223 0.006 0.000 3.259 265 L HA 0.158 4.498 4.340 -0.000 0.000 0.292 265 L C -0.553 176.309 176.870 -0.014 0.000 1.219 265 L CA -0.032 54.806 54.840 -0.004 0.000 1.035 265 L CB 0.953 43.016 42.059 0.007 0.000 1.424 265 L HN 0.041 nan 8.230 nan 0.000 0.603 266 V N -1.115 118.800 119.914 0.002 0.000 2.841 266 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 266 V C -0.498 175.609 176.094 0.021 0.000 1.090 266 V CA -0.426 61.887 62.300 0.022 0.000 0.930 266 V CB 2.212 34.068 31.823 0.055 0.000 1.014 266 V HN 0.031 nan 8.190 nan 0.000 0.425 267 T N 2.844 117.413 114.554 0.025 0.000 2.853 267 T HA 0.802 5.152 4.350 -0.000 0.000 0.311 267 T C -1.710 173.021 174.700 0.051 0.000 1.307 267 T CA -0.319 61.746 62.100 -0.058 0.000 1.019 267 T CB 1.614 70.417 68.868 -0.109 0.000 1.264 267 T HN 0.753 nan 8.240 nan 0.000 0.497 268 Y N -0.181 120.106 120.300 -0.023 0.000 2.876 268 Y HA 0.830 5.380 4.550 0.000 0.000 0.317 268 Y C 0.259 176.146 175.900 -0.022 0.000 1.369 268 Y CA -0.898 57.186 58.100 -0.025 0.000 1.101 268 Y CB 0.308 38.753 38.460 -0.025 0.000 1.346 268 Y HN 1.215 nan 8.280 nan 0.000 0.505 269 G N 0.385 109.297 108.800 0.188 0.000 2.850 269 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 269 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 269 G C -0.287 174.626 174.900 0.021 0.000 1.164 269 G CA -0.219 44.928 45.100 0.080 0.000 0.826 269 G HN 1.083 nan 8.290 nan 0.000 0.586 270 L N 1.352 122.586 121.223 0.019 0.000 1.963 270 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 270 L C 2.828 179.693 176.870 -0.008 0.000 1.076 270 L CA 3.089 57.932 54.840 0.005 0.000 0.772 270 L CB -0.484 41.578 42.059 0.006 0.000 0.892 270 L HN 0.790 nan 8.230 nan 0.000 0.435 271 E N -0.649 119.544 120.200 -0.012 0.000 2.070 271 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 271 E C 2.156 178.738 176.600 -0.029 0.000 1.004 271 E CA 1.572 57.961 56.400 -0.019 0.000 0.805 271 E CB -0.239 29.450 29.700 -0.020 0.000 0.744 271 E HN 0.604 nan 8.360 nan 0.000 0.451 272 Q N 0.005 119.776 119.800 -0.048 0.000 2.096 272 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 272 Q C 2.353 178.325 176.000 -0.047 0.000 0.982 272 Q CA 1.216 56.980 55.803 -0.065 0.000 0.850 272 Q CB -0.451 28.214 28.738 -0.121 0.000 0.901 272 Q HN 0.128 nan 8.270 nan 0.000 0.422 273 V N 0.844 120.737 119.914 -0.035 0.000 2.594 273 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 273 V C 1.882 177.963 176.094 -0.022 0.000 1.069 273 V CA 1.719 64.003 62.300 -0.026 0.000 1.082 273 V CB -0.467 31.348 31.823 -0.014 0.000 0.680 273 V HN 0.334 nan 8.190 nan 0.000 0.469 274 K N 0.450 120.839 120.400 -0.017 0.000 2.031 274 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 274 K C 2.118 178.713 176.600 -0.008 0.000 1.049 274 K CA 1.558 57.838 56.287 -0.011 0.000 0.939 274 K CB -0.324 32.172 32.500 -0.008 0.000 0.717 274 K HN 0.378 nan 8.250 nan 0.000 0.438 275 N N 1.138 119.832 118.700 -0.010 0.000 2.289 275 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 275 N C 1.465 176.977 175.510 0.003 0.000 1.016 275 N CA 1.256 54.305 53.050 -0.002 0.000 0.872 275 N CB -0.016 38.468 38.487 -0.004 0.000 0.973 275 N HN 0.193 nan 8.380 nan 0.000 0.433 276 A N 0.303 123.114 122.820 -0.015 0.000 1.930 276 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 276 A C 2.259 179.827 177.584 -0.027 0.000 1.175 276 A CA 0.888 52.907 52.037 -0.030 0.000 0.627 276 A CB -0.577 18.388 19.000 -0.058 0.000 0.815 276 A HN 0.369 nan 8.150 nan 0.000 0.443 277 I N -0.180 120.379 120.570 -0.018 0.000 2.252 277 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 277 I C 2.304 178.428 176.117 0.011 0.000 1.102 277 I CA 1.076 62.370 61.300 -0.010 0.000 1.385 277 I CB -0.399 37.596 38.000 -0.008 0.000 1.064 277 I HN 0.276 nan 8.210 nan 0.000 0.414 278 E N 0.758 120.968 120.200 0.017 0.000 2.097 278 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 278 E C 2.117 178.749 176.600 0.053 0.000 1.000 278 E CA 1.623 58.040 56.400 0.029 0.000 0.804 278 E CB -0.309 29.406 29.700 0.025 0.000 0.740 278 E HN 0.575 nan 8.360 nan 0.000 0.454 279 M N -1.029 118.619 119.600 0.079 0.000 2.556 279 M HA 0.125 4.605 4.480 -0.000 0.000 0.245 279 M C 0.940 177.363 176.300 0.204 0.000 1.128 279 M CA 0.664 56.060 55.300 0.160 0.000 1.069 279 M CB 0.496 33.251 32.600 0.258 0.000 1.469 279 M HN 0.183 nan 8.290 nan 0.000 0.494 280 G N 0.928 109.784 108.800 0.093 0.000 2.225 280 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 280 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 280 G C 0.650 175.532 174.900 -0.030 0.000 1.060 280 G CA 0.280 45.419 45.100 0.065 0.000 0.833 280 G HN 0.562 nan 8.290 nan 0.000 0.498 281 A N -1.012 121.688 122.820 -0.200 0.000 2.044 281 A HA 0.559 4.879 4.320 -0.000 0.000 0.213 281 A C 1.445 178.802 177.584 -0.378 0.000 1.169 281 A CA 1.069 52.733 52.037 -0.622 0.000 0.724 281 A CB 0.342 18.921 19.000 -0.702 0.000 0.840 281 A HN 1.128 nan 8.150 nan 0.000 0.463 282 V N 2.061 121.858 119.914 -0.195 0.000 2.420 282 V HA -0.061 4.059 4.120 -0.000 0.000 0.274 282 V C 1.403 177.434 176.094 -0.105 0.000 1.003 282 V CA 0.830 63.053 62.300 -0.129 0.000 1.092 282 V CB 0.199 31.977 31.823 -0.075 0.000 1.002 282 V HN 0.737 nan 8.190 nan 0.000 0.473 283 E N 3.896 124.034 120.200 -0.103 0.000 2.033 283 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 283 E C 0.846 177.421 176.600 -0.042 0.000 0.979 283 E CA 1.339 57.699 56.400 -0.068 0.000 0.802 283 E CB 0.417 30.080 29.700 -0.062 0.000 0.763 283 E HN 0.799 nan 8.360 nan 0.000 0.449 284 T N -1.464 113.065 114.554 -0.041 0.000 2.956 284 T HA 0.470 4.820 4.350 -0.000 0.000 0.312 284 T C -1.184 173.499 174.700 -0.029 0.000 1.151 284 T CA -0.901 61.182 62.100 -0.028 0.000 1.024 284 T CB 1.812 70.667 68.868 -0.023 0.000 1.140 284 T HN -0.013 nan 8.240 nan 0.000 0.473 285 V N 4.238 124.138 119.914 -0.023 0.000 2.628 285 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 285 V C -1.173 174.909 176.094 -0.021 0.000 1.045 285 V CA -1.207 61.080 62.300 -0.021 0.000 0.905 285 V CB 1.435 33.247 31.823 -0.019 0.000 0.997 285 V HN 0.984 nan 8.190 nan 0.000 0.436 286 L N 6.762 127.972 121.223 -0.021 0.000 2.305 286 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 286 L C -0.736 176.112 176.870 -0.036 0.000 1.013 286 L CA -0.695 54.127 54.840 -0.031 0.000 0.819 286 L CB 1.778 43.815 42.059 -0.036 0.000 1.227 286 L HN 0.542 nan 8.230 nan 0.000 0.417 287 V N 5.882 125.772 119.914 -0.041 0.000 2.623 287 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 287 V C -0.119 175.938 176.094 -0.063 0.000 1.054 287 V CA -0.625 61.646 62.300 -0.048 0.000 0.882 287 V CB 2.024 33.830 31.823 -0.028 0.000 1.002 287 V HN 0.601 nan 8.190 nan 0.000 0.424 288 I N 3.211 123.715 120.570 -0.110 0.000 2.696 288 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 288 I C 1.396 177.488 176.117 -0.041 0.000 1.129 288 I CA 0.239 61.452 61.300 -0.144 0.000 1.410 288 I CB 1.090 38.863 38.000 -0.378 0.000 1.399 288 I HN 0.932 nan 8.210 nan 0.000 0.579 289 E N 3.231 123.453 120.200 0.037 0.000 2.147 289 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 289 E C 0.880 177.511 176.600 0.050 0.000 1.005 289 E CA 1.898 58.332 56.400 0.057 0.000 0.810 289 E CB -0.445 29.308 29.700 0.089 0.000 0.736 289 E HN 0.771 nan 8.360 nan 0.000 0.460 290 D N 1.566 122.007 120.400 0.068 0.000 2.149 290 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 290 D C 2.039 178.355 176.300 0.026 0.000 0.990 290 D CA 1.082 55.117 54.000 0.058 0.000 0.839 290 D CB -0.258 40.590 40.800 0.079 0.000 0.948 290 D HN 0.319 nan 8.370 nan 0.000 0.460 291 L N 0.433 121.660 121.223 0.006 0.000 2.642 291 L HA -0.051 4.289 4.340 -0.000 0.000 0.236 291 L C 1.592 178.465 176.870 0.005 0.000 1.169 291 L CA 0.294 55.135 54.840 0.001 0.000 0.851 291 L CB -0.115 41.937 42.059 -0.011 0.000 0.968 291 L HN 0.005 nan 8.230 nan 0.000 0.453 292 L N -1.511 119.718 121.223 0.010 0.000 3.184 292 L HA 0.171 4.511 4.340 -0.000 0.000 0.283 292 L C 0.433 177.311 176.870 0.012 0.000 1.218 292 L CA -0.090 54.756 54.840 0.009 0.000 1.028 292 L CB 0.570 42.634 42.059 0.008 0.000 1.400 292 L HN 0.118 nan 8.230 nan 0.000 0.591 293 S N -1.152 114.558 115.700 0.017 0.000 2.601 293 S HA 0.448 4.918 4.470 -0.000 0.000 0.312 293 S C 0.119 174.729 174.600 0.016 0.000 1.107 293 S CA -0.529 57.682 58.200 0.017 0.000 1.129 293 S CB 1.308 64.522 63.200 0.023 0.000 0.982 293 S HN 0.161 nan 8.310 nan 0.000 0.469 294 S N 2.389 118.096 115.700 0.012 0.000 3.391 294 S HA -0.111 4.359 4.470 -0.000 0.000 0.458 294 S C -0.569 174.038 174.600 0.012 0.000 0.812 294 S CA 0.555 58.762 58.200 0.011 0.000 1.366 294 S CB -1.111 62.096 63.200 0.012 0.000 0.943 294 S HN 0.890 nan 8.310 nan 0.000 0.680 295 D N 0.941 121.347 120.400 0.010 0.000 2.760 295 D HA 0.172 4.812 4.640 -0.000 0.000 0.314 295 D C 0.861 177.165 176.300 0.007 0.000 1.464 295 D CA 0.393 54.399 54.000 0.009 0.000 0.797 295 D CB 0.327 41.133 40.800 0.009 0.000 1.149 295 D HN 0.641 nan 8.370 nan 0.000 0.455 296 E N 0.297 120.501 120.200 0.007 0.000 3.556 296 E HA -0.429 3.921 4.350 -0.000 0.000 0.346 296 E C 1.113 177.716 176.600 0.005 0.000 1.552 296 E CA 0.922 57.325 56.400 0.006 0.000 1.969 296 E CB -0.842 28.861 29.700 0.006 0.000 1.833 296 E HN 0.348 nan 8.360 nan 0.000 0.447 297 Q N 1.485 121.287 119.800 0.004 0.000 2.585 297 Q HA -0.171 4.169 4.340 -0.000 0.000 0.219 297 Q C 1.684 177.686 176.000 0.003 0.000 0.984 297 Q CA 2.051 57.856 55.803 0.003 0.000 0.915 297 Q CB -0.026 28.714 28.738 0.003 0.000 0.967 297 Q HN 0.460 nan 8.270 nan 0.000 0.530 298 E N -0.533 119.669 120.200 0.004 0.000 2.132 298 E HA -0.044 4.305 4.350 -0.000 0.000 0.193 298 E C 1.795 178.397 176.600 0.003 0.000 0.951 298 E CA -0.022 56.380 56.400 0.004 0.000 0.843 298 E CB -0.111 29.592 29.700 0.005 0.000 0.807 298 E HN 0.186 nan 8.360 nan 0.000 0.467 299 R N 1.049 121.551 120.500 0.004 0.000 2.200 299 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 299 R C 2.239 178.541 176.300 0.002 0.000 1.127 299 R CA 0.736 56.838 56.100 0.004 0.000 0.989 299 R CB -0.054 30.249 30.300 0.005 0.000 0.869 299 R HN 0.144 nan 8.270 nan 0.000 0.459 300 L N -0.310 120.914 121.223 0.002 0.000 2.127 300 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 300 L C 1.820 178.691 176.870 0.001 0.000 1.080 300 L CA 1.737 56.578 54.840 0.001 0.000 0.768 300 L CB -0.388 41.672 42.059 0.001 0.000 0.924 300 L HN -0.018 nan 8.230 nan 0.000 0.444 301 T N 0.474 115.029 114.554 0.001 0.000 2.674 301 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 301 T C 1.959 176.659 174.700 -0.000 0.000 1.039 301 T CA 2.216 64.316 62.100 0.001 0.000 1.150 301 T CB -0.363 68.506 68.868 0.001 0.000 0.864 301 T HN 0.310 nan 8.240 nan 0.000 0.427 302 I N 0.942 121.512 120.570 -0.000 0.000 2.142 302 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 302 I C 2.757 178.873 176.117 -0.002 0.000 1.078 302 I CA 1.518 62.817 61.300 -0.001 0.000 1.343 302 I CB -0.528 37.471 38.000 -0.001 0.000 1.046 302 I HN 0.342 nan 8.210 nan 0.000 0.405 303 E N 1.277 121.477 120.200 -0.001 0.000 2.108 303 E HA -0.320 4.030 4.350 -0.000 0.000 0.203 303 E C 2.415 179.014 176.600 -0.001 0.000 1.022 303 E CA 1.719 58.119 56.400 -0.001 0.000 0.823 303 E CB -0.079 29.621 29.700 -0.001 0.000 0.744 303 E HN 0.273 nan 8.360 nan 0.000 0.456 304 R N -0.366 120.133 120.500 -0.001 0.000 2.075 304 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 304 R C 2.512 178.812 176.300 -0.001 0.000 1.126 304 R CA 1.648 57.747 56.100 -0.001 0.000 0.963 304 R CB -0.160 30.140 30.300 -0.000 0.000 0.858 304 R HN 0.300 nan 8.270 nan 0.000 0.435 305 M N 0.473 120.072 119.600 -0.002 0.000 2.106 305 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 305 M C 2.197 178.495 176.300 -0.004 0.000 1.068 305 M CA 1.751 57.049 55.300 -0.003 0.000 1.100 305 M CB -0.316 32.282 32.600 -0.004 0.000 1.351 305 M HN 0.192 nan 8.290 nan 0.000 0.404 306 L N -0.524 120.697 121.223 -0.004 0.000 2.141 306 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 306 L C 2.212 179.081 176.870 -0.002 0.000 1.094 306 L CA 1.155 55.993 54.840 -0.004 0.000 0.763 306 L CB -0.677 41.380 42.059 -0.004 0.000 0.908 306 L HN 0.386 nan 8.230 nan 0.000 0.437 307 E N -0.007 120.192 120.200 -0.001 0.000 2.158 307 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 307 E C 1.570 178.170 176.600 0.001 0.000 0.982 307 E CA 0.903 57.303 56.400 -0.000 0.000 0.823 307 E CB 0.010 29.710 29.700 -0.000 0.000 0.766 307 E HN 0.466 nan 8.360 nan 0.000 0.468 308 D N 1.205 121.605 120.400 0.000 0.000 2.117 308 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 308 D C 1.963 178.263 176.300 0.000 0.000 0.987 308 D CA 0.830 54.831 54.000 0.001 0.000 0.829 308 D CB -0.227 40.573 40.800 0.001 0.000 0.961 308 D HN 0.169 nan 8.370 nan 0.000 0.460 309 I N 1.062 121.629 120.570 -0.004 0.000 2.208 309 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 309 I C 2.133 178.248 176.117 -0.004 0.000 1.097 309 I CA 1.242 62.537 61.300 -0.008 0.000 1.363 309 I CB -0.236 37.757 38.000 -0.012 0.000 1.051 309 I HN 0.037 nan 8.210 nan 0.000 0.413 310 E N 0.548 120.748 120.200 -0.000 0.000 2.216 310 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 310 E C 1.022 177.626 176.600 0.006 0.000 0.988 310 E CA 0.471 56.873 56.400 0.004 0.000 0.834 310 E CB -0.152 29.551 29.700 0.005 0.000 0.772 310 E HN 0.471 nan 8.360 nan 0.000 0.479 311 N N 1.191 119.895 118.700 0.006 0.000 2.485 311 N HA -0.010 4.730 4.740 -0.000 0.000 0.199 311 N C -0.013 175.503 175.510 0.010 0.000 1.236 311 N CA 0.622 53.677 53.050 0.008 0.000 0.852 311 N CB 0.283 38.774 38.487 0.007 0.000 1.018 311 N HN 0.129 nan 8.380 nan 0.000 0.457 312 K N -0.143 120.263 120.400 0.010 0.000 3.147 312 K HA 0.230 4.550 4.320 -0.000 0.000 0.190 312 K C -0.370 176.237 176.600 0.011 0.000 1.094 312 K CA -0.365 55.930 56.287 0.013 0.000 1.024 312 K CB 1.054 33.562 32.500 0.013 0.000 0.700 312 K HN -0.080 nan 8.250 nan 0.000 0.424 313 R N -0.095 120.411 120.500 0.011 0.000 3.641 313 R HA -0.151 4.189 4.340 -0.000 0.000 0.286 313 R C 0.299 176.601 176.300 0.004 0.000 1.153 313 R CA 0.778 56.884 56.100 0.011 0.000 0.775 313 R CB -1.919 28.390 30.300 0.015 0.000 1.215 313 R HN 0.455 nan 8.270 nan 0.000 0.474 314 G N 0.660 109.459 108.800 -0.001 0.000 2.425 314 G HA2 0.362 4.322 3.960 -0.000 0.000 0.302 314 G HA3 0.362 4.322 3.960 -0.000 0.000 0.302 314 G C -0.662 174.236 174.900 -0.003 0.000 1.159 314 G CA -0.500 44.595 45.100 -0.009 0.000 0.865 314 G HN 0.219 nan 8.290 nan 0.000 0.515 315 E N 0.328 120.524 120.200 -0.005 0.000 2.151 315 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 315 E C -1.036 175.562 176.600 -0.004 0.000 0.936 315 E CA -0.620 55.780 56.400 0.001 0.000 0.777 315 E CB 1.601 31.302 29.700 0.003 0.000 1.108 315 E HN 0.155 nan 8.360 nan 0.000 0.401 316 V N 6.781 126.696 119.914 0.001 0.000 2.357 316 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 316 V C -0.086 176.007 176.094 -0.002 0.000 1.018 316 V CA -0.571 61.727 62.300 -0.003 0.000 0.841 316 V CB 1.082 32.904 31.823 -0.001 0.000 0.991 316 V HN 0.666 nan 8.190 nan 0.000 0.437 317 I N 5.923 126.486 120.570 -0.011 0.000 2.382 317 I HA 0.329 4.498 4.170 -0.000 0.000 0.285 317 I C -0.501 175.606 176.117 -0.016 0.000 1.007 317 I CA -0.621 60.671 61.300 -0.014 0.000 1.142 317 I CB 1.594 39.576 38.000 -0.031 0.000 1.289 317 I HN 0.373 nan 8.210 nan 0.000 0.453 318 L N 7.221 128.440 121.223 -0.007 0.000 2.439 318 L HA 0.295 4.634 4.340 -0.000 0.000 0.269 318 L C -0.070 176.798 176.870 -0.003 0.000 1.179 318 L CA 0.149 54.986 54.840 -0.005 0.000 0.828 318 L CB 1.242 43.303 42.059 0.004 0.000 1.106 318 L HN 0.263 nan 8.230 nan 0.000 0.467 319 V N 4.528 124.442 119.914 -0.001 0.000 2.407 319 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 319 V C -2.210 173.950 176.094 0.111 0.000 1.018 319 V CA -1.352 60.961 62.300 0.023 0.000 0.842 319 V CB 1.573 33.379 31.823 -0.028 0.000 0.996 319 V HN 0.678 nan 8.190 nan 0.000 0.426 320 P HA 0.360 nan 4.420 nan 0.000 0.281 320 P C 0.278 177.633 177.300 0.092 0.000 1.264 320 P CA -0.620 62.545 63.100 0.108 0.000 0.824 320 P CB 1.740 33.451 31.700 0.019 0.000 1.092 321 K N 0.684 120.946 120.400 -0.230 0.000 2.059 321 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 321 K C 1.708 177.938 176.600 -0.616 0.000 1.050 321 K CA 1.866 57.615 56.287 -0.896 0.000 0.927 321 K CB -0.271 31.861 32.500 -0.613 0.000 0.714 321 K HN 0.573 nan 8.250 nan 0.000 0.447 322 E N 1.453 121.477 120.200 -0.293 0.000 2.472 322 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 322 E C 0.307 176.832 176.600 -0.126 0.000 1.046 322 E CA 0.481 56.765 56.400 -0.193 0.000 0.871 322 E CB -0.351 29.281 29.700 -0.113 0.000 0.806 322 E HN 0.198 nan 8.360 nan 0.000 0.533 323 S N 2.256 117.905 115.700 -0.085 0.000 2.548 323 S HA 0.173 4.643 4.470 -0.000 0.000 0.277 323 S C -1.416 173.163 174.600 -0.035 0.000 1.315 323 S CA -1.208 56.972 58.200 -0.034 0.000 1.050 323 S CB 1.402 64.605 63.200 0.005 0.000 0.918 323 S HN -0.088 nan 8.310 nan 0.000 0.497 324 P HA 0.059 nan 4.420 nan 0.000 0.250 324 P C 0.286 177.600 177.300 0.022 0.000 1.239 324 P CA 0.398 63.499 63.100 0.001 0.000 0.756 324 P CB -0.088 31.613 31.700 0.002 0.000 1.013 325 I N -3.208 117.374 120.570 0.021 0.000 4.439 325 I HA 0.084 4.254 4.170 -0.000 0.000 0.331 325 I C 1.859 178.000 176.117 0.039 0.000 1.345 325 I CA -0.460 60.855 61.300 0.026 0.000 1.193 325 I CB -0.263 37.735 38.000 -0.003 0.000 1.221 325 I HN -0.247 nan 8.210 nan 0.000 0.429 326 Y N 0.977 121.199 120.300 -0.131 0.000 2.081 326 Y HA -0.326 4.224 4.550 -0.000 0.000 0.280 326 Y C 2.081 177.918 175.900 -0.106 0.000 1.163 326 Y CA 2.085 60.075 58.100 -0.183 0.000 1.135 326 Y CB -0.305 37.948 38.460 -0.345 0.000 0.970 326 Y HN 0.121 nan 8.280 nan 0.000 0.498 327 F N 0.882 120.989 119.950 0.263 0.000 2.146 327 F HA -0.140 4.388 4.527 0.000 0.000 0.298 327 F C 2.343 178.144 175.800 0.001 0.000 1.096 327 F CA 1.686 59.771 58.000 0.141 0.000 1.275 327 F CB -1.040 38.034 39.000 0.123 0.000 1.008 327 F HN 0.158 nan 8.300 nan 0.000 0.480 328 E N 0.156 120.460 120.200 0.174 0.000 2.085 328 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 328 E C 2.378 178.959 176.600 -0.032 0.000 0.994 328 E CA 1.224 57.651 56.400 0.046 0.000 0.801 328 E CB -0.491 29.219 29.700 0.017 0.000 0.743 328 E HN 0.375 nan 8.360 nan 0.000 0.453 329 L N 1.196 122.384 121.223 -0.058 0.000 1.988 329 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 329 L C 2.687 179.470 176.870 -0.145 0.000 1.071 329 L CA 1.467 56.232 54.840 -0.126 0.000 0.744 329 L CB -0.243 41.718 42.059 -0.164 0.000 0.893 329 L HN 0.057 nan 8.230 nan 0.000 0.433 330 K N 0.071 120.364 120.400 -0.178 0.000 2.173 330 K HA -0.310 4.010 4.320 -0.000 0.000 0.207 330 K C 1.761 178.329 176.600 -0.053 0.000 1.046 330 K CA 2.130 58.334 56.287 -0.138 0.000 0.929 330 K CB -0.175 32.275 32.500 -0.083 0.000 0.720 330 K HN 0.296 nan 8.250 nan 0.000 0.453 331 N N 0.547 119.224 118.700 -0.037 0.000 2.069 331 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 331 N C 0.707 176.152 175.510 -0.109 0.000 1.031 331 N CA 1.194 54.210 53.050 -0.055 0.000 0.852 331 N CB -0.041 38.408 38.487 -0.063 0.000 1.018 331 N HN 0.172 nan 8.380 nan 0.000 0.423 332 L N 0.942 122.053 121.223 -0.188 0.000 2.955 332 L HA 0.160 4.500 4.340 -0.000 0.000 0.238 332 L C 0.686 177.509 176.870 -0.078 0.000 1.359 332 L CA 0.466 55.122 54.840 -0.306 0.000 1.214 332 L CB -0.915 40.750 42.059 -0.657 0.000 1.600 332 L HN 0.464 nan 8.230 nan 0.000 0.442 333 T N -4.485 110.058 114.554 -0.019 0.000 8.466 333 T HA -0.293 4.057 4.350 -0.000 0.000 0.319 333 T C 1.237 175.928 174.700 -0.015 0.000 2.022 333 T CA 1.200 63.312 62.100 0.021 0.000 3.147 333 T CB -1.761 67.162 68.868 0.090 0.000 2.153 333 T HN 1.054 nan 8.240 nan 0.000 1.109 334 G N 1.076 109.842 108.800 -0.058 0.000 2.175 334 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.244 334 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.244 334 G C 0.044 174.902 174.900 -0.069 0.000 0.982 334 G CA 0.206 45.246 45.100 -0.100 0.000 0.641 334 G HN 1.829 nan 8.290 nan 0.000 0.527 335 I N 0.636 121.195 120.570 -0.018 0.000 2.599 335 I HA 0.594 4.764 4.170 -0.000 0.000 0.285 335 I C -1.000 175.147 176.117 0.050 0.000 1.168 335 I CA -1.303 59.998 61.300 0.001 0.000 1.060 335 I CB 1.106 39.108 38.000 0.003 0.000 1.249 335 I HN 0.349 nan 8.210 nan 0.000 0.442 336 L N 6.935 128.180 121.223 0.036 0.000 2.370 336 L HA 1.053 5.393 4.340 -0.000 0.000 0.266 336 L C -1.241 175.647 176.870 0.030 0.000 1.002 336 L CA -0.380 54.507 54.840 0.077 0.000 0.818 336 L CB 1.870 43.979 42.059 0.083 0.000 1.325 336 L HN 0.528 nan 8.230 nan 0.000 0.418 337 A N 4.172 127.008 122.820 0.026 0.000 2.330 337 A HA 0.757 5.077 4.320 -0.000 0.000 0.313 337 A C -0.566 177.007 177.584 -0.018 0.000 1.124 337 A CA -0.473 51.557 52.037 -0.010 0.000 0.774 337 A CB 0.617 19.599 19.000 -0.030 0.000 1.198 337 A HN 0.783 nan 8.150 nan 0.000 0.465 338 I N 3.840 124.393 120.570 -0.029 0.000 2.379 338 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 338 I C -0.215 175.859 176.117 -0.072 0.000 1.063 338 I CA 0.049 61.328 61.300 -0.035 0.000 1.351 338 I CB 0.590 38.573 38.000 -0.028 0.000 1.410 338 I HN 0.515 nan 8.210 nan 0.000 0.505 339 L N 6.696 127.864 121.223 -0.090 0.000 2.421 339 L HA 0.381 4.721 4.340 -0.000 0.000 0.263 339 L C 1.314 178.068 176.870 -0.194 0.000 1.122 339 L CA -0.611 54.126 54.840 -0.173 0.000 0.804 339 L CB 0.741 42.697 42.059 -0.172 0.000 1.150 339 L HN 0.610 nan 8.230 nan 0.000 0.457 340 R N 1.033 121.311 120.500 -0.370 0.000 2.173 340 R HA 0.173 4.513 4.340 -0.000 0.000 0.208 340 R C -0.609 175.609 176.300 -0.138 0.000 1.035 340 R CA 0.819 56.746 56.100 -0.287 0.000 1.004 340 R CB 0.260 30.337 30.300 -0.372 0.000 0.917 340 R HN 0.587 nan 8.270 nan 0.000 0.462 341 F N -1.513 118.438 119.950 0.001 0.000 2.741 341 F HA 0.357 4.884 4.527 0.000 0.000 0.311 341 F C -1.007 174.792 175.800 -0.003 0.000 1.149 341 F CA -1.938 56.062 58.000 -0.000 0.000 0.930 341 F CB 0.676 39.676 39.000 -0.001 0.000 1.312 341 F HN -0.260 nan 8.300 nan 0.000 0.450 342 R N 1.831 122.499 120.500 0.280 0.000 2.698 342 R HA 0.434 4.774 4.340 -0.000 0.000 0.266 342 R C 0.075 176.508 176.300 0.222 0.000 1.026 342 R CA 0.376 56.576 56.100 0.168 0.000 1.102 342 R CB 0.551 30.915 30.300 0.106 0.000 0.978 342 R HN 1.041 nan 8.270 nan 0.000 0.436 343 I N -2.505 118.133 120.570 0.113 0.000 4.310 343 I HA 0.310 4.480 4.170 -0.000 0.000 0.328 343 I C -0.199 175.944 176.117 0.044 0.000 1.406 343 I CA -0.757 60.603 61.300 0.099 0.000 1.174 343 I CB -0.167 37.869 38.000 0.061 0.000 1.279 343 I HN 0.982 nan 8.210 nan 0.000 0.471 344 N N 0.000 118.719 118.700 0.032 0.000 1.763 344 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 344 N CA 0.000 53.056 53.050 0.010 0.000 0.885 344 N CB 0.000 38.492 38.487 0.008 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667