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 3iei_1_B DATA FIRST_RESID 25 DATA SEQUENCE GVRGTCEDAS LCKRFAVSIG YWHDPYIQHF VRLSKERKAP EINRGYFARV DATA SEQUENCE HGVSQLIKAF LRKTECHCQI VNLGAGMDTT FWRLKDEDLL SSKYFEVDFP DATA SEQUENCE MIVTRKLHSI KCKPPLSSPI LELHSEDTLQ MDGHILDSKR YAVIGADLRD DATA SEQUENCE LSELEEKLKK CNMNTQLPTL LIAECVLVYM TPEQSANLLK WAANSFERAM DATA SEQUENCE FINYEQVNMG DRFGQIMIEN LRRRQCDLAG VETCKSLESQ KERLLSNGWE DATA SEQUENCE TASAVDMMEL YNRLPRAEVS RIESLEFLDE MELLEQLMRH YCLCWATKGG DATA SEQUENCE NELGLKEITY 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 25 G C 0.000 174.837 174.900 -0.105 0.000 0.946 25 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 26 V N 1.685 121.524 119.914 -0.125 0.000 2.392 26 V HA -0.128 3.993 4.120 0.002 0.000 0.249 26 V C 2.844 178.825 176.094 -0.188 0.000 1.059 26 V CA 2.595 64.763 62.300 -0.220 0.000 1.051 26 V CB -0.549 31.235 31.823 -0.065 0.000 0.658 26 V HN 0.313 nan 8.190 nan 0.000 0.455 27 R N 0.305 120.715 120.500 -0.151 0.000 2.073 27 R HA -0.100 4.241 4.340 0.002 0.000 0.234 27 R C 2.429 178.690 176.300 -0.064 0.000 1.134 27 R CA 1.485 57.521 56.100 -0.106 0.000 0.952 27 R CB -0.953 29.236 30.300 -0.185 0.000 0.850 27 R HN 0.576 nan 8.270 nan 0.000 0.433 28 G N -0.154 108.602 108.800 -0.075 0.000 2.537 28 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 28 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 28 G C 1.351 176.232 174.900 -0.032 0.000 1.111 28 G CA 1.404 46.478 45.100 -0.042 0.000 0.748 28 G HN 0.508 nan 8.290 nan 0.000 0.564 29 T N -2.396 112.109 114.554 -0.082 0.000 2.904 29 T HA -0.196 4.155 4.350 0.002 0.000 0.267 29 T C 2.396 177.112 174.700 0.027 0.000 1.059 29 T CA 1.242 63.307 62.100 -0.058 0.000 1.137 29 T CB -0.812 67.897 68.868 -0.265 0.000 0.879 29 T HN 0.250 nan 8.240 nan 0.000 0.467 30 C N 1.627 120.942 119.300 0.025 0.000 2.413 30 C HA -0.070 4.391 4.460 0.002 0.000 0.276 30 C C 2.742 177.770 174.990 0.064 0.000 1.236 30 C CA 1.526 60.580 59.018 0.060 0.000 1.735 30 C CB -1.294 26.484 27.740 0.063 0.000 2.031 30 C HN 0.760 nan 8.230 nan 0.000 0.474 31 E N 0.080 120.310 120.200 0.049 0.000 2.051 31 E HA -0.264 4.087 4.350 0.002 0.000 0.192 31 E C 1.748 178.377 176.600 0.048 0.000 0.991 31 E CA 1.925 58.355 56.400 0.049 0.000 0.799 31 E CB -0.373 29.349 29.700 0.036 0.000 0.748 31 E HN 0.766 nan 8.360 nan 0.000 0.449 32 D N -0.151 120.279 120.400 0.051 0.000 2.104 32 D HA -0.173 4.468 4.640 0.002 0.000 0.194 32 D C 1.859 178.205 176.300 0.076 0.000 0.994 32 D CA 1.928 55.964 54.000 0.060 0.000 0.830 32 D CB -0.187 40.665 40.800 0.086 0.000 0.959 32 D HN 0.271 nan 8.370 nan 0.000 0.452 33 A N -0.249 122.647 122.820 0.127 0.000 1.883 33 A HA -0.185 4.137 4.320 0.002 0.000 0.217 33 A C 2.406 180.033 177.584 0.071 0.000 1.186 33 A CA 2.308 54.449 52.037 0.172 0.000 0.624 33 A CB -0.867 18.262 19.000 0.214 0.000 0.822 33 A HN 0.290 nan 8.150 nan 0.000 0.444 34 S N -0.180 115.563 115.700 0.072 0.000 2.368 34 S HA -0.083 4.388 4.470 0.002 0.000 0.224 34 S C 1.856 176.474 174.600 0.030 0.000 1.029 34 S CA 1.368 59.609 58.200 0.068 0.000 0.988 34 S CB -0.501 62.752 63.200 0.087 0.000 0.838 34 S HN 0.479 nan 8.310 nan 0.000 0.462 35 L N 0.816 122.047 121.223 0.012 0.000 1.990 35 L HA -0.221 4.120 4.340 0.002 0.000 0.213 35 L C 2.644 179.482 176.870 -0.053 0.000 1.072 35 L CA 1.192 56.027 54.840 -0.008 0.000 0.755 35 L CB -0.697 41.351 42.059 -0.019 0.000 0.889 35 L HN 0.416 nan 8.230 nan 0.000 0.432 36 C N -0.434 118.769 119.300 -0.162 0.000 2.429 36 C HA -0.149 4.312 4.460 0.002 0.000 0.277 36 C C 2.779 177.555 174.990 -0.357 0.000 1.262 36 C CA 0.664 59.469 59.018 -0.354 0.000 1.733 36 C CB -0.721 26.567 27.740 -0.754 0.000 2.010 36 C HN 0.429 nan 8.230 nan 0.000 0.483 37 K N 0.344 120.579 120.400 -0.274 0.000 2.057 37 K HA -0.134 4.187 4.320 0.002 0.000 0.206 37 K C 2.388 178.933 176.600 -0.091 0.000 1.050 37 K CA 1.023 57.299 56.287 -0.018 0.000 0.935 37 K CB -0.276 32.366 32.500 0.237 0.000 0.715 37 K HN 0.405 nan 8.250 nan 0.000 0.439 38 R N 0.281 120.755 120.500 -0.045 0.000 2.096 38 R HA -0.152 4.189 4.340 0.002 0.000 0.235 38 R C 2.181 178.421 176.300 -0.100 0.000 1.127 38 R CA 1.320 57.372 56.100 -0.079 0.000 0.968 38 R CB -0.263 30.022 30.300 -0.025 0.000 0.861 38 R HN 0.143 nan 8.270 nan 0.000 0.440 39 F N 0.907 120.753 119.950 -0.175 0.000 2.095 39 F HA -0.180 4.349 4.527 0.002 0.000 0.298 39 F C 2.176 177.879 175.800 -0.161 0.000 1.104 39 F CA 1.730 59.643 58.000 -0.145 0.000 1.232 39 F CB -0.419 38.508 39.000 -0.121 0.000 0.987 39 F HN 0.093 nan 8.300 nan 0.000 0.475 40 A N -0.389 122.365 122.820 -0.110 0.000 1.902 40 A HA -0.124 4.197 4.320 0.002 0.000 0.217 40 A C 2.290 179.659 177.584 -0.358 0.000 1.181 40 A CA 1.833 53.744 52.037 -0.211 0.000 0.623 40 A CB -1.364 17.489 19.000 -0.244 0.000 0.818 40 A HN 0.269 nan 8.150 nan 0.000 0.443 41 V N 1.065 120.587 119.914 -0.653 0.000 2.407 41 V HA -0.251 3.870 4.120 0.002 0.000 0.248 41 V C 2.995 178.873 176.094 -0.359 0.000 1.055 41 V CA 2.378 64.287 62.300 -0.651 0.000 1.049 41 V CB -0.867 30.562 31.823 -0.655 0.000 0.662 41 V HN 0.830 nan 8.190 nan 0.000 0.455 42 S N -0.146 115.359 115.700 -0.325 0.000 2.423 42 S HA -0.063 4.408 4.470 0.002 0.000 0.231 42 S C 1.837 176.276 174.600 -0.269 0.000 1.014 42 S CA 1.365 59.396 58.200 -0.281 0.000 0.965 42 S CB -0.548 62.476 63.200 -0.292 0.000 0.785 42 S HN 0.578 nan 8.310 nan 0.000 0.495 43 I N 1.250 121.648 120.570 -0.287 0.000 3.059 43 I HA 0.187 4.358 4.170 0.002 0.000 0.270 43 I C 1.876 177.885 176.117 -0.181 0.000 1.238 43 I CA 0.679 61.856 61.300 -0.205 0.000 1.478 43 I CB -0.418 37.513 38.000 -0.116 0.000 1.097 43 I HN 0.599 nan 8.210 nan 0.000 0.455 44 G N -0.256 108.446 108.800 -0.163 0.000 2.143 44 G HA2 -0.281 3.680 3.960 0.002 0.000 0.175 44 G HA3 -0.281 3.680 3.960 0.002 0.000 0.175 44 G C 0.448 175.268 174.900 -0.134 0.000 1.004 44 G CA -0.296 44.711 45.100 -0.155 0.000 0.671 44 G HN 0.245 nan 8.290 nan 0.000 0.512 45 Y N -0.919 119.322 120.300 -0.097 0.000 2.207 45 Y HA 0.225 4.776 4.550 0.002 0.000 0.287 45 Y C 1.644 177.811 175.900 0.446 0.000 1.156 45 Y CA 2.299 60.465 58.100 0.110 0.000 1.182 45 Y CB -0.047 38.575 38.460 0.270 0.000 0.979 45 Y HN 0.735 nan 8.280 nan 0.000 0.521 46 W N -3.372 118.121 121.300 0.322 0.000 3.005 46 W HA 0.399 5.060 4.660 0.002 0.000 0.343 46 W C -1.251 175.401 176.519 0.222 0.000 1.243 46 W CA -1.366 56.159 57.345 0.301 0.000 1.186 46 W CB 0.214 29.897 29.460 0.371 0.000 1.453 46 W HN -0.321 nan 8.180 nan 0.000 0.575 47 H N 2.189 121.446 119.070 0.310 0.000 2.604 47 H HA 0.289 4.846 4.556 0.002 0.000 0.306 47 H C -1.332 174.116 175.328 0.201 0.000 1.075 47 H CA 0.276 56.407 56.048 0.138 0.000 1.357 47 H CB 1.251 31.086 29.762 0.122 0.000 1.426 47 H HN 0.549 nan 8.280 nan 0.000 0.470 48 D N 7.647 127.827 120.400 -0.367 0.000 2.351 48 D HA 0.102 4.743 4.640 0.002 0.000 0.235 48 D C -2.216 173.859 176.300 -0.375 0.000 1.331 48 D CA -1.349 52.525 54.000 -0.212 0.000 0.959 48 D CB 1.562 42.416 40.800 0.090 0.000 1.432 48 D HN 0.367 nan 8.370 nan 0.000 0.544 49 P HA 0.050 nan 4.420 nan 0.000 0.245 49 P C 0.564 177.469 177.300 -0.659 0.000 1.212 49 P CA 0.306 63.024 63.100 -0.637 0.000 0.774 49 P CB 0.077 31.349 31.700 -0.714 0.000 0.999 50 Y N -1.149 119.047 120.300 -0.173 0.000 2.524 50 Y HA 0.233 4.784 4.550 0.002 0.000 0.270 50 Y C 2.399 178.201 175.900 -0.164 0.000 1.094 50 Y CA -0.219 57.779 58.100 -0.170 0.000 1.276 50 Y CB -0.414 37.912 38.460 -0.225 0.000 1.130 50 Y HN -0.185 nan 8.280 nan 0.000 0.536 51 I N 1.433 122.044 120.570 0.069 0.000 2.454 51 I HA -0.342 3.829 4.170 0.002 0.000 0.254 51 I C 2.365 178.471 176.117 -0.018 0.000 1.156 51 I CA 1.390 62.779 61.300 0.149 0.000 1.433 51 I CB -0.140 37.939 38.000 0.132 0.000 1.082 51 I HN 0.398 nan 8.210 nan 0.000 0.432 52 Q N -0.467 119.185 119.800 -0.248 0.000 2.181 52 Q HA -0.271 4.070 4.340 0.002 0.000 0.205 52 Q C 1.503 177.282 176.000 -0.369 0.000 0.980 52 Q CA 1.623 57.223 55.803 -0.338 0.000 0.862 52 Q CB -0.689 27.762 28.738 -0.479 0.000 0.905 52 Q HN 0.595 nan 8.270 nan 0.000 0.429 53 H N -1.173 117.731 119.070 -0.278 0.000 2.555 53 H HA 0.074 4.631 4.556 0.002 0.000 0.269 53 H C 0.700 175.741 175.328 -0.478 0.000 0.988 53 H CA 0.629 56.415 56.048 -0.436 0.000 1.178 53 H CB 0.082 29.462 29.762 -0.637 0.000 1.373 53 H HN 0.400 nan 8.280 nan 0.000 0.588 54 F N -0.588 119.378 119.950 0.027 0.000 2.727 54 F HA 0.252 4.780 4.527 0.002 0.000 0.302 54 F C 0.629 176.450 175.800 0.035 0.000 1.107 54 F CA -0.102 57.922 58.000 0.040 0.000 1.277 54 F CB 1.396 40.426 39.000 0.050 0.000 1.079 54 F HN -0.162 nan 8.300 nan 0.000 0.594 55 V N 0.697 120.708 119.914 0.162 0.000 3.147 55 V HA 0.363 4.484 4.120 0.002 0.000 0.299 55 V C -0.914 175.204 176.094 0.040 0.000 1.302 55 V CA -1.203 61.158 62.300 0.102 0.000 1.015 55 V CB 2.040 33.927 31.823 0.106 0.000 1.086 55 V HN 0.187 nan 8.190 nan 0.000 0.437 56 R N 3.560 124.080 120.500 0.033 0.000 2.738 56 R HA 0.413 4.754 4.340 0.002 0.000 0.268 56 R C -0.607 175.702 176.300 0.015 0.000 1.062 56 R CA -0.479 55.629 56.100 0.014 0.000 1.158 56 R CB 0.549 30.860 30.300 0.019 0.000 1.046 56 R HN 0.528 nan 8.270 nan 0.000 0.493 57 L N 1.970 123.197 121.223 0.007 0.000 2.325 57 L HA 0.110 4.451 4.340 0.002 0.000 0.284 57 L C -0.016 176.897 176.870 0.072 0.000 1.089 57 L CA 0.528 55.388 54.840 0.033 0.000 0.836 57 L CB 1.081 43.140 42.059 -0.000 0.000 1.184 57 L HN 0.805 nan 8.230 nan 0.000 0.444 58 S N 3.924 119.694 115.700 0.117 0.000 2.560 58 S HA 0.106 4.577 4.470 0.002 0.000 0.284 58 S C 1.001 175.687 174.600 0.144 0.000 1.327 58 S CA 0.032 58.281 58.200 0.082 0.000 1.055 58 S CB 0.409 63.600 63.200 -0.014 0.000 0.868 58 S HN 0.788 nan 8.310 nan 0.000 0.506 59 K N 2.040 122.480 120.400 0.067 0.000 2.358 59 K HA 0.207 4.528 4.320 0.002 0.000 0.197 59 K C 0.272 176.908 176.600 0.060 0.000 1.025 59 K CA 0.078 56.416 56.287 0.084 0.000 1.104 59 K CB 0.399 32.926 32.500 0.046 0.000 0.855 59 K HN 0.652 nan 8.250 nan 0.000 0.531 60 E N 0.831 121.017 120.200 -0.024 0.000 2.280 60 E HA 0.265 4.616 4.350 0.002 0.000 0.264 60 E C -0.435 176.092 176.600 -0.121 0.000 1.064 60 E CA -0.604 55.754 56.400 -0.070 0.000 0.900 60 E CB 1.239 30.877 29.700 -0.103 0.000 1.123 60 E HN -0.017 nan 8.360 nan 0.000 0.418 61 R N 0.778 121.239 120.500 -0.065 0.000 2.540 61 R HA 0.368 4.709 4.340 0.002 0.000 0.287 61 R C -0.422 175.832 176.300 -0.076 0.000 0.980 61 R CA -0.459 55.629 56.100 -0.020 0.000 0.966 61 R CB 1.222 31.552 30.300 0.050 0.000 1.106 61 R HN 0.495 nan 8.270 nan 0.000 0.480 62 K N 0.040 120.413 120.400 -0.046 0.000 2.556 62 K HA 0.584 4.905 4.320 0.002 0.000 0.274 62 K C -1.333 175.296 176.600 0.048 0.000 0.966 62 K CA -1.115 55.146 56.287 -0.043 0.000 0.865 62 K CB 1.519 33.924 32.500 -0.158 0.000 1.444 62 K HN 0.496 nan 8.250 nan 0.000 0.433 63 A N 1.939 124.788 122.820 0.048 0.000 2.566 63 A HA 0.162 4.484 4.320 0.002 0.000 0.245 63 A C -1.666 175.975 177.584 0.094 0.000 1.056 63 A CA -0.819 51.260 52.037 0.070 0.000 0.757 63 A CB -0.531 18.506 19.000 0.062 0.000 0.979 63 A HN 0.639 nan 8.150 nan 0.000 0.508 64 P HA -0.159 nan 4.420 nan 0.000 0.218 64 P C 0.954 178.307 177.300 0.088 0.000 1.146 64 P CA 1.453 64.633 63.100 0.134 0.000 0.813 64 P CB 0.197 31.975 31.700 0.129 0.000 0.778 65 E N -0.675 119.557 120.200 0.053 0.000 2.097 65 E HA -0.182 4.169 4.350 0.002 0.000 0.196 65 E C 1.900 178.527 176.600 0.044 0.000 1.000 65 E CA 1.089 57.504 56.400 0.026 0.000 0.804 65 E CB -0.862 28.852 29.700 0.023 0.000 0.740 65 E HN 0.286 nan 8.360 nan 0.000 0.454 66 I N 0.977 121.592 120.570 0.076 0.000 2.252 66 I HA -0.260 3.911 4.170 0.002 0.000 0.245 66 I C 1.737 177.948 176.117 0.157 0.000 1.102 66 I CA 0.814 62.189 61.300 0.124 0.000 1.385 66 I CB -0.268 37.816 38.000 0.139 0.000 1.064 66 I HN 0.125 nan 8.210 nan 0.000 0.414 67 N N 1.000 119.724 118.700 0.040 0.000 2.188 67 N HA -0.129 4.612 4.740 0.002 0.000 0.184 67 N C 1.886 177.234 175.510 -0.269 0.000 1.018 67 N CA 1.142 54.068 53.050 -0.207 0.000 0.858 67 N CB -0.351 37.808 38.487 -0.546 0.000 0.989 67 N HN 0.362 nan 8.380 nan 0.000 0.426 68 R N 0.228 120.686 120.500 -0.069 0.000 2.096 68 R HA -0.031 4.310 4.340 0.002 0.000 0.235 68 R C 2.311 178.729 176.300 0.196 0.000 1.127 68 R CA 1.272 57.476 56.100 0.174 0.000 0.968 68 R CB -0.612 29.774 30.300 0.144 0.000 0.861 68 R HN 0.249 nan 8.270 nan 0.000 0.440 69 G N 0.130 108.970 108.800 0.067 0.000 2.421 69 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 69 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 69 G C 1.092 175.944 174.900 -0.080 0.000 1.171 69 G CA 0.587 45.670 45.100 -0.028 0.000 0.775 69 G HN 0.272 nan 8.290 nan 0.000 0.543 70 Y N -0.462 119.837 120.300 -0.002 0.000 2.181 70 Y HA -0.062 4.490 4.550 0.002 0.000 0.288 70 Y C 2.398 178.280 175.900 -0.031 0.000 1.146 70 Y CA 1.418 59.521 58.100 0.005 0.000 1.164 70 Y CB -0.403 38.159 38.460 0.171 0.000 0.982 70 Y HN 0.232 nan 8.280 nan 0.000 0.515 71 F N 0.308 120.386 119.950 0.213 0.000 2.069 71 F HA -0.269 4.259 4.527 0.002 0.000 0.298 71 F C 2.309 178.125 175.800 0.025 0.000 1.113 71 F CA 1.461 59.565 58.000 0.173 0.000 1.214 71 F CB -0.782 38.479 39.000 0.436 0.000 0.978 71 F HN -0.028 nan 8.300 nan 0.000 0.474 72 A N 0.907 123.721 122.820 -0.011 0.000 1.883 72 A HA -0.234 4.087 4.320 0.002 0.000 0.217 72 A C 2.415 179.857 177.584 -0.237 0.000 1.186 72 A CA 1.882 53.869 52.037 -0.082 0.000 0.624 72 A CB -1.013 18.087 19.000 0.168 0.000 0.822 72 A HN 0.540 nan 8.150 nan 0.000 0.444 73 R N -0.368 119.946 120.500 -0.310 0.000 2.097 73 R HA -0.141 4.200 4.340 0.002 0.000 0.236 73 R C 1.929 177.888 176.300 -0.567 0.000 1.135 73 R CA 2.274 58.020 56.100 -0.590 0.000 0.934 73 R CB -0.681 29.054 30.300 -0.942 0.000 0.846 73 R HN 0.252 nan 8.270 nan 0.000 0.431 74 V N 0.535 120.087 119.914 -0.603 0.000 2.407 74 V HA -0.238 3.883 4.120 0.002 0.000 0.248 74 V C 2.285 178.034 176.094 -0.574 0.000 1.055 74 V CA 2.313 64.219 62.300 -0.656 0.000 1.049 74 V CB -0.741 30.422 31.823 -1.100 0.000 0.662 74 V HN 0.543 nan 8.190 nan 0.000 0.455 75 H N 0.352 118.982 119.070 -0.733 0.000 2.326 75 H HA -0.054 4.503 4.556 0.002 0.000 0.301 75 H C 2.225 177.343 175.328 -0.350 0.000 1.081 75 H CA 1.960 57.649 56.048 -0.598 0.000 1.334 75 H CB -0.503 28.737 29.762 -0.870 0.000 1.385 75 H HN 0.351 nan 8.280 nan 0.000 0.504 76 G N -0.186 108.477 108.800 -0.227 0.000 2.418 76 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 76 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 76 G C 1.814 176.576 174.900 -0.230 0.000 1.158 76 G CA 1.071 46.066 45.100 -0.175 0.000 0.771 76 G HN 0.369 nan 8.290 nan 0.000 0.545 77 V N 0.835 120.600 119.914 -0.248 0.000 2.287 77 V HA -0.200 3.921 4.120 0.002 0.000 0.248 77 V C 3.033 178.992 176.094 -0.224 0.000 1.053 77 V CA 2.283 64.453 62.300 -0.217 0.000 1.027 77 V CB -0.545 31.146 31.823 -0.220 0.000 0.646 77 V HN 0.484 nan 8.190 nan 0.000 0.447 78 S N -1.044 114.492 115.700 -0.272 0.000 2.370 78 S HA -0.259 4.212 4.470 0.002 0.000 0.226 78 S C 2.075 176.531 174.600 -0.240 0.000 1.033 78 S CA 1.576 59.630 58.200 -0.243 0.000 1.011 78 S CB -0.262 62.765 63.200 -0.289 0.000 0.852 78 S HN 0.596 nan 8.310 nan 0.000 0.457 79 Q N 0.598 120.205 119.800 -0.322 0.000 2.124 79 Q HA -0.029 4.312 4.340 0.002 0.000 0.202 79 Q C 2.294 178.174 176.000 -0.200 0.000 0.977 79 Q CA 1.184 56.828 55.803 -0.265 0.000 0.850 79 Q CB -0.530 28.043 28.738 -0.275 0.000 0.901 79 Q HN 0.569 nan 8.270 nan 0.000 0.429 80 L N -0.269 120.816 121.223 -0.230 0.000 2.109 80 L HA -0.120 4.222 4.340 0.002 0.000 0.207 80 L C 2.374 179.173 176.870 -0.118 0.000 1.086 80 L CA 0.570 55.264 54.840 -0.244 0.000 0.760 80 L CB -0.380 41.469 42.059 -0.349 0.000 0.910 80 L HN 0.144 nan 8.230 nan 0.000 0.437 81 I N 0.081 120.589 120.570 -0.104 0.000 2.142 81 I HA -0.320 3.851 4.170 0.002 0.000 0.240 81 I C 2.520 178.666 176.117 0.048 0.000 1.078 81 I CA 1.548 62.834 61.300 -0.024 0.000 1.343 81 I CB -0.275 37.706 38.000 -0.031 0.000 1.046 81 I HN 0.183 nan 8.210 nan 0.000 0.405 82 K N 0.784 121.176 120.400 -0.013 0.000 2.152 82 K HA -0.151 4.171 4.320 0.002 0.000 0.206 82 K C 2.208 178.812 176.600 0.007 0.000 1.048 82 K CA 1.459 57.743 56.287 -0.005 0.000 0.933 82 K CB -0.284 32.188 32.500 -0.046 0.000 0.721 82 K HN 0.346 nan 8.250 nan 0.000 0.447 83 A N 1.039 123.856 122.820 -0.005 0.000 1.898 83 A HA -0.155 4.166 4.320 0.002 0.000 0.216 83 A C 1.979 179.595 177.584 0.053 0.000 1.181 83 A CA 1.013 53.050 52.037 -0.000 0.000 0.620 83 A CB -0.617 18.359 19.000 -0.040 0.000 0.819 83 A HN 0.340 nan 8.150 nan 0.000 0.442 84 F N 0.629 120.551 119.950 -0.047 0.000 2.102 84 F HA -0.135 4.393 4.527 0.002 0.000 0.298 84 F C 1.916 177.714 175.800 -0.003 0.000 1.105 84 F CA 1.724 59.713 58.000 -0.018 0.000 1.239 84 F CB -0.247 38.738 39.000 -0.026 0.000 0.991 84 F HN 0.135 nan 8.300 nan 0.000 0.474 85 L N -0.164 121.119 121.223 0.101 0.000 2.083 85 L HA -0.218 4.123 4.340 0.002 0.000 0.209 85 L C 2.697 179.531 176.870 -0.059 0.000 1.083 85 L CA 1.372 56.219 54.840 0.012 0.000 0.752 85 L CB -0.638 41.466 42.059 0.076 0.000 0.899 85 L HN 0.072 nan 8.230 nan 0.000 0.433 86 R N -0.182 120.294 120.500 -0.041 0.000 2.081 86 R HA -0.131 4.211 4.340 0.002 0.000 0.235 86 R C 2.341 178.600 176.300 -0.069 0.000 1.131 86 R CA 1.004 57.078 56.100 -0.043 0.000 0.960 86 R CB -0.067 30.216 30.300 -0.028 0.000 0.856 86 R HN 0.205 nan 8.270 nan 0.000 0.436 87 K N -0.184 120.149 120.400 -0.112 0.000 2.097 87 K HA -0.074 4.248 4.320 0.002 0.000 0.205 87 K C 1.948 178.450 176.600 -0.165 0.000 1.050 87 K CA 1.797 58.007 56.287 -0.129 0.000 0.938 87 K CB -0.348 32.067 32.500 -0.141 0.000 0.718 87 K HN 0.347 nan 8.250 nan 0.000 0.442 88 T N -1.636 112.765 114.554 -0.255 0.000 3.107 88 T HA 0.094 4.445 4.350 0.002 0.000 0.249 88 T C 0.217 174.905 174.700 -0.020 0.000 1.096 88 T CA -0.192 61.784 62.100 -0.206 0.000 1.012 88 T CB -0.165 68.469 68.868 -0.390 0.000 0.977 88 T HN 0.232 nan 8.240 nan 0.000 0.527 89 E N -0.253 119.940 120.200 -0.011 0.000 2.294 89 E HA -0.270 4.081 4.350 0.002 0.000 0.228 89 E C 0.359 176.990 176.600 0.052 0.000 1.253 89 E CA 0.192 56.629 56.400 0.061 0.000 0.716 89 E CB -2.434 27.346 29.700 0.132 0.000 1.184 89 E HN 0.779 nan 8.360 nan 0.000 0.374 90 C N -1.291 117.995 119.300 -0.023 0.000 4.473 90 C HA -0.207 4.254 4.460 0.002 0.000 0.272 90 C C 0.737 175.656 174.990 -0.117 0.000 1.434 90 C CA 0.744 59.724 59.018 -0.062 0.000 1.761 90 C CB -2.238 25.448 27.740 -0.090 0.000 1.564 90 C HN 0.609 nan 8.230 nan 0.000 0.725 91 H N 0.554 119.617 119.070 -0.013 0.000 3.092 91 H HA 0.429 4.986 4.556 0.002 0.000 0.263 91 H C 0.540 175.880 175.328 0.019 0.000 1.611 91 H CA 1.207 57.260 56.048 0.009 0.000 1.457 91 H CB -0.070 29.690 29.762 -0.004 0.000 1.731 91 H HN 0.880 nan 8.280 nan 0.000 0.532 92 C N 0.978 120.357 119.300 0.132 0.000 3.216 92 C HA 0.408 4.870 4.460 0.002 0.000 0.346 92 C C -1.179 173.933 174.990 0.203 0.000 1.384 92 C CA -1.153 57.971 59.018 0.176 0.000 1.208 92 C CB 1.824 29.689 27.740 0.207 0.000 1.483 92 C HN 0.592 nan 8.230 nan 0.000 0.453 93 Q N 0.440 120.368 119.800 0.212 0.000 2.306 93 Q HA 0.815 5.156 4.340 0.002 0.000 0.265 93 Q C -1.101 174.960 176.000 0.102 0.000 1.022 93 Q CA -0.501 55.425 55.803 0.205 0.000 0.853 93 Q CB 2.427 31.305 28.738 0.233 0.000 1.327 93 Q HN 0.677 nan 8.270 nan 0.000 0.449 94 I N 1.496 122.096 120.570 0.051 0.000 2.433 94 I HA 0.413 4.585 4.170 0.002 0.000 0.292 94 I C -0.918 175.053 176.117 -0.243 0.000 1.001 94 I CA -1.047 60.137 61.300 -0.192 0.000 1.119 94 I CB 1.939 39.772 38.000 -0.279 0.000 1.289 94 I HN 0.247 nan 8.210 nan 0.000 0.438 95 V N 4.996 124.755 119.914 -0.259 0.000 2.376 95 V HA 0.308 4.429 4.120 0.002 0.000 0.287 95 V C -0.265 175.691 176.094 -0.230 0.000 1.015 95 V CA -0.693 61.506 62.300 -0.168 0.000 0.834 95 V CB 1.514 33.289 31.823 -0.081 0.000 1.001 95 V HN 0.637 nan 8.190 nan 0.000 0.428 96 N N 5.322 123.889 118.700 -0.222 0.000 2.462 96 N HA 0.393 5.135 4.740 0.002 0.000 0.242 96 N C -0.739 174.737 175.510 -0.056 0.000 1.010 96 N CA -0.234 52.734 53.050 -0.135 0.000 0.939 96 N CB 0.786 39.247 38.487 -0.044 0.000 1.127 96 N HN 0.631 nan 8.380 nan 0.000 0.509 97 L N 2.232 123.417 121.223 -0.063 0.000 2.290 97 L HA 0.384 4.725 4.340 0.002 0.000 0.284 97 L C 1.343 178.211 176.870 -0.003 0.000 1.078 97 L CA -0.687 54.140 54.840 -0.021 0.000 0.815 97 L CB 1.009 43.081 42.059 0.021 0.000 1.162 97 L HN 0.727 nan 8.230 nan 0.000 0.435 98 G N 2.594 111.381 108.800 -0.023 0.000 2.314 98 G HA2 -0.268 3.693 3.960 0.002 0.000 0.292 98 G HA3 -0.268 3.693 3.960 0.002 0.000 0.292 98 G C 0.889 175.811 174.900 0.038 0.000 1.059 98 G CA 0.268 45.365 45.100 -0.004 0.000 0.982 98 G HN 0.916 nan 8.290 nan 0.000 0.505 99 A N -0.465 122.376 122.820 0.035 0.000 2.067 99 A HA 0.457 4.779 4.320 0.002 0.000 0.219 99 A C 2.906 180.528 177.584 0.063 0.000 1.158 99 A CA 1.975 54.052 52.037 0.066 0.000 0.661 99 A CB -0.564 18.495 19.000 0.099 0.000 0.801 99 A HN 2.703 nan 8.150 nan 0.000 0.452 100 G N -0.547 108.282 108.800 0.049 0.000 2.614 100 G HA2 -0.319 3.642 3.960 0.002 0.000 0.303 100 G HA3 -0.319 3.642 3.960 0.002 0.000 0.303 100 G C 0.502 175.382 174.900 -0.033 0.000 1.270 100 G CA 0.615 45.735 45.100 0.035 0.000 0.988 100 G HN 0.384 nan 8.290 nan 0.000 0.551 101 M N 1.581 121.130 119.600 -0.084 0.000 2.719 101 M HA 0.243 4.724 4.480 0.002 0.000 0.247 101 M C 0.554 176.707 176.300 -0.245 0.000 1.287 101 M CA -0.431 54.668 55.300 -0.335 0.000 1.004 101 M CB -1.259 31.190 32.600 -0.252 0.000 1.514 101 M HN 0.543 nan 8.290 nan 0.000 0.462 102 D N 1.263 121.643 120.400 -0.034 0.000 2.472 102 D HA -0.001 4.640 4.640 0.002 0.000 0.237 102 D C 0.999 177.420 176.300 0.201 0.000 1.141 102 D CA 0.777 54.838 54.000 0.102 0.000 0.875 102 D CB 1.075 41.962 40.800 0.145 0.000 1.192 102 D HN 0.367 nan 8.370 nan 0.000 0.450 103 T N -1.067 113.658 114.554 0.286 0.000 3.129 103 T HA 0.096 4.447 4.350 0.002 0.000 0.267 103 T C 1.472 176.390 174.700 0.364 0.000 1.018 103 T CA -0.368 62.019 62.100 0.479 0.000 0.903 103 T CB 0.193 69.312 68.868 0.419 0.000 1.067 103 T HN 0.291 nan 8.240 nan 0.000 0.549 104 T N 1.784 116.446 114.554 0.180 0.000 2.759 104 T HA -0.050 4.301 4.350 0.002 0.000 0.269 104 T C 1.191 175.742 174.700 -0.249 0.000 1.042 104 T CA 1.351 63.463 62.100 0.019 0.000 1.140 104 T CB -0.542 68.382 68.868 0.094 0.000 0.864 104 T HN 0.501 nan 8.240 nan 0.000 0.455 105 F N 0.761 120.264 119.950 -0.746 0.000 2.095 105 F HA -0.128 4.400 4.527 0.002 0.000 0.298 105 F C 2.053 177.373 175.800 -0.801 0.000 1.104 105 F CA 1.213 58.519 58.000 -1.158 0.000 1.232 105 F CB -0.394 37.528 39.000 -1.797 0.000 0.987 105 F HN 0.228 nan 8.300 nan 0.000 0.475 106 W N 0.776 121.656 121.300 -0.701 0.000 2.381 106 W HA -0.086 4.575 4.660 0.002 0.000 0.301 106 W C 2.573 178.748 176.519 -0.573 0.000 1.205 106 W CA 1.248 58.071 57.345 -0.870 0.000 1.285 106 W CB -0.975 27.715 29.460 -1.283 0.000 1.133 106 W HN 0.062 nan 8.180 nan 0.000 0.521 107 R N 0.194 120.648 120.500 -0.076 0.000 2.092 107 R HA -0.097 4.244 4.340 0.002 0.000 0.231 107 R C 2.285 178.558 176.300 -0.045 0.000 1.119 107 R CA 1.051 57.190 56.100 0.065 0.000 0.970 107 R CB -0.820 29.573 30.300 0.155 0.000 0.864 107 R HN 0.217 nan 8.270 nan 0.000 0.440 108 L N 0.860 121.981 121.223 -0.170 0.000 2.046 108 L HA -0.173 4.168 4.340 0.002 0.000 0.208 108 L C 2.658 179.390 176.870 -0.230 0.000 1.077 108 L CA 1.315 56.049 54.840 -0.177 0.000 0.747 108 L CB -0.408 41.534 42.059 -0.194 0.000 0.896 108 L HN 0.170 nan 8.230 nan 0.000 0.432 109 K N 0.187 120.340 120.400 -0.413 0.000 2.063 109 K HA -0.219 4.102 4.320 0.002 0.000 0.208 109 K C 1.523 178.014 176.600 -0.181 0.000 1.048 109 K CA 1.841 57.891 56.287 -0.397 0.000 0.928 109 K CB 0.015 32.117 32.500 -0.664 0.000 0.713 109 K HN 0.236 nan 8.250 nan 0.000 0.442 110 D N 0.703 121.047 120.400 -0.093 0.000 2.264 110 D HA -0.092 4.549 4.640 0.002 0.000 0.208 110 D C 0.749 177.057 176.300 0.014 0.000 0.966 110 D CA 0.974 54.985 54.000 0.019 0.000 0.864 110 D CB 0.133 41.017 40.800 0.140 0.000 0.933 110 D HN 0.392 nan 8.370 nan 0.000 0.499 111 E N 0.435 120.629 120.200 -0.011 0.000 2.444 111 E HA -0.001 4.351 4.350 0.002 0.000 0.191 111 E C -0.419 176.166 176.600 -0.025 0.000 1.041 111 E CA -0.125 56.273 56.400 -0.004 0.000 0.883 111 E CB 0.379 30.082 29.700 0.005 0.000 1.024 111 E HN 0.052 nan 8.360 nan 0.000 0.470 112 D N 0.564 120.937 120.400 -0.045 0.000 2.772 112 D HA -0.193 4.449 4.640 0.002 0.000 0.233 112 D C -0.820 175.447 176.300 -0.055 0.000 1.143 112 D CA 0.898 54.868 54.000 -0.050 0.000 0.700 112 D CB -1.008 39.774 40.800 -0.030 0.000 1.076 112 D HN 0.269 nan 8.370 nan 0.000 0.430 113 L N 0.948 122.127 121.223 -0.074 0.000 2.388 113 L HA 0.364 4.705 4.340 0.002 0.000 0.267 113 L C -0.389 176.427 176.870 -0.090 0.000 0.995 113 L CA -0.516 54.287 54.840 -0.061 0.000 0.864 113 L CB 1.457 43.493 42.059 -0.038 0.000 1.216 113 L HN -0.169 nan 8.230 nan 0.000 0.430 114 L N 2.174 123.352 121.223 -0.075 0.000 2.356 114 L HA 0.507 4.848 4.340 0.002 0.000 0.277 114 L C 0.555 177.428 176.870 0.005 0.000 0.996 114 L CA -0.178 54.627 54.840 -0.059 0.000 0.822 114 L CB 2.063 44.077 42.059 -0.076 0.000 1.256 114 L HN 0.602 nan 8.230 nan 0.000 0.413 115 S N 1.553 117.306 115.700 0.088 0.000 2.617 115 S HA 0.235 4.706 4.470 0.002 0.000 0.259 115 S C 1.320 175.965 174.600 0.074 0.000 1.301 115 S CA -0.281 57.983 58.200 0.105 0.000 0.984 115 S CB 0.878 64.197 63.200 0.197 0.000 0.954 115 S HN 0.568 nan 8.310 nan 0.000 0.572 116 S N 0.700 116.440 115.700 0.066 0.000 2.365 116 S HA -0.051 4.420 4.470 0.002 0.000 0.225 116 S C 0.725 175.370 174.600 0.074 0.000 1.039 116 S CA 1.466 59.702 58.200 0.060 0.000 1.033 116 S CB -0.437 62.819 63.200 0.092 0.000 0.887 116 S HN 0.774 nan 8.310 nan 0.000 0.447 117 K N -0.823 119.635 120.400 0.097 0.000 2.523 117 K HA 0.383 4.704 4.320 0.002 0.000 0.257 117 K C -2.180 174.405 176.600 -0.026 0.000 0.932 117 K CA -0.615 55.651 56.287 -0.035 0.000 0.812 117 K CB 1.534 33.931 32.500 -0.173 0.000 1.326 117 K HN 0.127 nan 8.250 nan 0.000 0.433 118 Y N 3.695 123.853 120.300 -0.237 0.000 2.335 118 Y HA 0.495 5.046 4.550 0.002 0.000 0.338 118 Y C -1.560 174.161 175.900 -0.298 0.000 0.977 118 Y CA -0.540 57.510 58.100 -0.083 0.000 1.114 118 Y CB 0.757 39.279 38.460 0.102 0.000 1.182 118 Y HN 0.429 nan 8.280 nan 0.000 0.463 119 F N 3.826 123.663 119.950 -0.188 0.000 2.482 119 F HA 0.474 5.002 4.527 0.002 0.000 0.331 119 F C -0.294 175.407 175.800 -0.166 0.000 1.115 119 F CA -0.813 57.103 58.000 -0.139 0.000 0.955 119 F CB 1.723 40.662 39.000 -0.102 0.000 1.136 119 F HN 0.394 nan 8.300 nan 0.000 0.452 120 E N 1.964 122.201 120.200 0.062 0.000 2.212 120 E HA 0.710 5.062 4.350 0.002 0.000 0.268 120 E C -1.408 175.205 176.600 0.022 0.000 0.902 120 E CA -0.959 55.473 56.400 0.054 0.000 0.779 120 E CB 3.008 32.771 29.700 0.106 0.000 1.172 120 E HN 0.283 nan 8.360 nan 0.000 0.409 121 V N 2.207 122.125 119.914 0.007 0.000 2.656 121 V HA 0.509 4.630 4.120 0.002 0.000 0.307 121 V C -0.334 175.731 176.094 -0.048 0.000 1.051 121 V CA -0.670 61.614 62.300 -0.027 0.000 0.893 121 V CB 2.022 33.813 31.823 -0.052 0.000 0.999 121 V HN 0.729 nan 8.190 nan 0.000 0.426 122 D N 0.874 121.234 120.400 -0.066 0.000 2.692 122 D HA 0.376 5.017 4.640 0.002 0.000 0.303 122 D C -0.985 175.249 176.300 -0.109 0.000 1.278 122 D CA -0.556 53.385 54.000 -0.098 0.000 0.852 122 D CB 1.917 42.718 40.800 0.002 0.000 1.375 122 D HN 0.256 nan 8.370 nan 0.000 0.453 123 F N 0.916 120.851 119.950 -0.025 0.000 2.595 123 F HA 0.065 4.593 4.527 0.002 0.000 0.359 123 F C -1.033 174.725 175.800 -0.070 0.000 1.147 123 F CA -0.724 57.244 58.000 -0.053 0.000 1.341 123 F CB 0.330 39.300 39.000 -0.049 0.000 1.104 123 F HN 0.271 nan 8.300 nan 0.000 0.603 124 P HA -0.278 nan 4.420 nan 0.000 0.217 124 P C 1.857 179.162 177.300 0.008 0.000 1.151 124 P CA 1.639 64.636 63.100 -0.172 0.000 0.849 124 P CB -0.020 31.289 31.700 -0.651 0.000 0.787 125 M N -1.359 118.264 119.600 0.039 0.000 2.117 125 M HA -0.157 4.324 4.480 0.002 0.000 0.262 125 M C 1.569 177.935 176.300 0.110 0.000 1.065 125 M CA 1.942 57.286 55.300 0.073 0.000 1.114 125 M CB -0.367 32.238 32.600 0.008 0.000 1.361 125 M HN -0.193 nan 8.290 nan 0.000 0.408 126 I N -0.279 120.368 120.570 0.129 0.000 2.252 126 I HA -0.196 3.975 4.170 0.002 0.000 0.245 126 I C 2.433 178.627 176.117 0.127 0.000 1.102 126 I CA 1.051 62.426 61.300 0.125 0.000 1.385 126 I CB -1.552 36.531 38.000 0.138 0.000 1.064 126 I HN 0.179 nan 8.210 nan 0.000 0.414 127 V N 0.928 120.921 119.914 0.131 0.000 2.332 127 V HA -0.283 3.838 4.120 0.002 0.000 0.248 127 V C 2.591 178.786 176.094 0.168 0.000 1.055 127 V CA 2.255 64.635 62.300 0.134 0.000 1.038 127 V CB -1.094 30.802 31.823 0.121 0.000 0.651 127 V HN 0.438 nan 8.190 nan 0.000 0.450 128 T N -0.336 114.338 114.554 0.200 0.000 2.684 128 T HA -0.229 4.122 4.350 0.002 0.000 0.267 128 T C 2.058 176.859 174.700 0.168 0.000 1.036 128 T CA 1.724 63.929 62.100 0.175 0.000 1.148 128 T CB -0.253 68.721 68.868 0.176 0.000 0.863 128 T HN 0.449 nan 8.240 nan 0.000 0.436 129 R N 0.770 121.370 120.500 0.167 0.000 2.083 129 R HA -0.061 4.280 4.340 0.002 0.000 0.237 129 R C 2.597 179.062 176.300 0.274 0.000 1.137 129 R CA 1.459 57.681 56.100 0.204 0.000 0.951 129 R CB -0.210 30.191 30.300 0.168 0.000 0.851 129 R HN 0.316 nan 8.270 nan 0.000 0.434 130 K N 0.933 121.478 120.400 0.241 0.000 2.057 130 K HA -0.087 4.234 4.320 0.002 0.000 0.207 130 K C 2.037 178.853 176.600 0.360 0.000 1.049 130 K CA 1.098 57.569 56.287 0.308 0.000 0.931 130 K CB 0.010 32.608 32.500 0.164 0.000 0.714 130 K HN 0.114 nan 8.250 nan 0.000 0.440 131 L N -0.151 121.226 121.223 0.257 0.000 2.141 131 L HA -0.168 4.173 4.340 0.002 0.000 0.209 131 L C 2.503 179.509 176.870 0.226 0.000 1.094 131 L CA 1.152 56.124 54.840 0.220 0.000 0.763 131 L CB -0.668 41.478 42.059 0.145 0.000 0.908 131 L HN 0.363 nan 8.230 nan 0.000 0.437 132 H N 0.293 119.440 119.070 0.128 0.000 2.293 132 H HA -0.134 4.424 4.556 0.002 0.000 0.300 132 H C 2.453 177.830 175.328 0.083 0.000 1.082 132 H CA 1.842 57.945 56.048 0.091 0.000 1.308 132 H CB -0.004 29.808 29.762 0.083 0.000 1.375 132 H HN 0.083 nan 8.280 nan 0.000 0.495 133 S N -0.133 115.600 115.700 0.056 0.000 2.374 133 S HA -0.153 4.318 4.470 0.002 0.000 0.227 133 S C 2.378 176.905 174.600 -0.121 0.000 1.037 133 S CA 1.492 59.640 58.200 -0.087 0.000 1.024 133 S CB -0.318 62.877 63.200 -0.008 0.000 0.861 133 S HN 0.393 nan 8.310 nan 0.000 0.456 134 I N 1.065 121.674 120.570 0.065 0.000 2.179 134 I HA -0.209 3.962 4.170 0.002 0.000 0.242 134 I C 2.543 178.673 176.117 0.022 0.000 1.088 134 I CA 1.264 62.620 61.300 0.092 0.000 1.357 134 I CB -0.269 37.904 38.000 0.288 0.000 1.051 134 I HN 0.219 nan 8.210 nan 0.000 0.409 135 K N 0.278 120.697 120.400 0.031 0.000 2.097 135 K HA -0.182 4.139 4.320 0.002 0.000 0.206 135 K C 2.175 178.742 176.600 -0.055 0.000 1.049 135 K CA 1.574 57.868 56.287 0.012 0.000 0.933 135 K CB -0.095 32.439 32.500 0.056 0.000 0.717 135 K HN 0.368 nan 8.250 nan 0.000 0.442 136 C N 1.005 120.217 119.300 -0.145 0.000 2.464 136 C HA 0.112 4.573 4.460 0.002 0.000 0.278 136 C C 0.334 175.224 174.990 -0.167 0.000 1.375 136 C CA 0.027 58.935 59.018 -0.183 0.000 1.761 136 C CB -0.287 27.264 27.740 -0.316 0.000 1.944 136 C HN 0.201 nan 8.230 nan 0.000 0.509 137 K N 0.696 120.975 120.400 -0.201 0.000 2.464 137 K HA 0.241 4.563 4.320 0.002 0.000 0.252 137 K C -2.102 174.365 176.600 -0.222 0.000 1.000 137 K CA -1.708 54.411 56.287 -0.279 0.000 0.951 137 K CB 1.295 33.488 32.500 -0.511 0.000 1.183 137 K HN -0.062 nan 8.250 nan 0.000 0.445 138 P HA -0.138 nan 4.420 nan 0.000 0.217 138 P C -1.496 175.753 177.300 -0.084 0.000 1.151 138 P CA 1.141 64.191 63.100 -0.082 0.000 0.849 138 P CB -0.375 31.291 31.700 -0.056 0.000 0.787 139 P HA -0.111 nan 4.420 nan 0.000 0.221 139 P C 1.378 178.631 177.300 -0.078 0.000 1.145 139 P CA 1.185 64.211 63.100 -0.124 0.000 0.795 139 P CB -0.377 31.171 31.700 -0.254 0.000 0.775 140 L N -1.179 119.922 121.223 -0.203 0.000 2.145 140 L HA -0.043 4.298 4.340 0.002 0.000 0.201 140 L C 2.520 179.562 176.870 0.286 0.000 1.075 140 L CA 1.592 56.365 54.840 -0.110 0.000 0.773 140 L CB -1.020 40.858 42.059 -0.302 0.000 0.936 140 L HN 0.039 nan 8.230 nan 0.000 0.451 141 S N -1.249 114.538 115.700 0.144 0.000 2.387 141 S HA -0.110 4.361 4.470 0.002 0.000 0.226 141 S C 2.077 176.774 174.600 0.163 0.000 1.026 141 S CA 1.117 59.420 58.200 0.171 0.000 0.972 141 S CB -0.319 62.934 63.200 0.089 0.000 0.814 141 S HN 0.244 nan 8.310 nan 0.000 0.477 142 S N 3.522 119.298 115.700 0.127 0.000 2.356 142 S HA 0.022 4.493 4.470 0.002 0.000 0.223 142 S C -0.666 174.017 174.600 0.138 0.000 1.032 142 S CA 1.503 59.770 58.200 0.112 0.000 1.005 142 S CB -1.420 61.827 63.200 0.078 0.000 0.867 142 S HN 0.489 nan 8.310 nan 0.000 0.449 143 P HA 0.003 nan 4.420 nan 0.000 0.218 143 P C 1.159 178.556 177.300 0.161 0.000 1.149 143 P CA 0.858 64.054 63.100 0.161 0.000 0.817 143 P CB -0.137 31.693 31.700 0.218 0.000 0.785 144 I N -1.476 119.222 120.570 0.213 0.000 2.202 144 I HA -0.193 3.978 4.170 0.002 0.000 0.242 144 I C 2.382 178.573 176.117 0.122 0.000 1.091 144 I CA 1.221 62.611 61.300 0.150 0.000 1.368 144 I CB -0.731 37.331 38.000 0.102 0.000 1.058 144 I HN -0.122 nan 8.210 nan 0.000 0.410 145 L N 0.566 121.864 121.223 0.126 0.000 2.079 145 L HA -0.228 4.113 4.340 0.002 0.000 0.210 145 L C 2.572 179.525 176.870 0.138 0.000 1.081 145 L CA 1.467 56.392 54.840 0.141 0.000 0.752 145 L CB -0.496 41.633 42.059 0.117 0.000 0.896 145 L HN 0.300 nan 8.230 nan 0.000 0.433 146 E N -0.077 120.188 120.200 0.109 0.000 2.147 146 E HA -0.259 4.092 4.350 0.002 0.000 0.199 146 E C 1.939 178.590 176.600 0.084 0.000 1.005 146 E CA 1.292 57.741 56.400 0.082 0.000 0.810 146 E CB -0.086 29.653 29.700 0.065 0.000 0.736 146 E HN 0.518 nan 8.360 nan 0.000 0.460 147 L N -0.557 120.732 121.223 0.109 0.000 2.607 147 L HA 0.126 4.467 4.340 0.002 0.000 0.228 147 L C 1.291 178.251 176.870 0.149 0.000 1.123 147 L CA -0.221 54.683 54.840 0.106 0.000 0.890 147 L CB -0.040 42.086 42.059 0.110 0.000 1.103 147 L HN 0.147 nan 8.230 nan 0.000 0.468 148 H N 0.074 119.166 119.070 0.036 0.000 2.546 148 H HA 0.075 4.632 4.556 0.002 0.000 0.365 148 H C 0.734 176.075 175.328 0.022 0.000 1.220 148 H CA 0.201 56.265 56.048 0.026 0.000 1.386 148 H CB 1.569 31.348 29.762 0.028 0.000 1.510 148 H HN 0.065 nan 8.280 nan 0.000 0.591 149 S N 1.861 117.296 115.700 -0.441 0.000 2.557 149 S HA 0.172 4.643 4.470 0.002 0.000 0.223 149 S C -0.016 174.331 174.600 -0.421 0.000 0.969 149 S CA -0.455 57.546 58.200 -0.331 0.000 0.927 149 S CB 0.423 63.504 63.200 -0.198 0.000 0.806 149 S HN 0.509 nan 8.310 nan 0.000 0.489 150 E N 0.929 120.725 120.200 -0.673 0.000 2.378 150 E HA 0.331 4.682 4.350 0.002 0.000 0.265 150 E C -0.599 175.966 176.600 -0.058 0.000 0.932 150 E CA -0.614 55.617 56.400 -0.283 0.000 0.795 150 E CB 1.247 30.828 29.700 -0.197 0.000 1.296 150 E HN -0.003 nan 8.360 nan 0.000 0.438 151 D N 0.018 120.422 120.400 0.007 0.000 2.317 151 D HA 0.008 4.649 4.640 0.002 0.000 0.211 151 D C 0.240 176.593 176.300 0.089 0.000 0.966 151 D CA 1.005 55.033 54.000 0.047 0.000 0.876 151 D CB 0.503 41.320 40.800 0.028 0.000 0.927 151 D HN 0.097 nan 8.370 nan 0.000 0.519 152 T N -0.226 114.400 114.554 0.119 0.000 2.906 152 T HA 0.531 4.883 4.350 0.002 0.000 0.295 152 T C -0.828 173.975 174.700 0.171 0.000 1.061 152 T CA -0.671 61.500 62.100 0.119 0.000 1.000 152 T CB 1.195 70.108 68.868 0.075 0.000 1.103 152 T HN -0.198 nan 8.240 nan 0.000 0.486 153 L N 3.416 124.697 121.223 0.097 0.000 2.292 153 L HA 0.469 4.810 4.340 0.002 0.000 0.284 153 L C 0.569 177.456 176.870 0.029 0.000 1.065 153 L CA -0.612 54.242 54.840 0.024 0.000 0.806 153 L CB 1.157 43.205 42.059 -0.018 0.000 1.175 153 L HN 0.516 nan 8.230 nan 0.000 0.431 154 Q N 4.436 124.245 119.800 0.015 0.000 2.337 154 Q HA 0.343 4.684 4.340 0.002 0.000 0.255 154 Q C -0.394 175.601 176.000 -0.007 0.000 0.997 154 Q CA 0.197 56.010 55.803 0.017 0.000 0.925 154 Q CB 1.147 29.905 28.738 0.034 0.000 1.212 154 Q HN 0.603 nan 8.270 nan 0.000 0.436 155 M N 2.009 121.611 119.600 0.003 0.000 3.075 155 M HA 0.242 4.723 4.480 0.002 0.000 0.340 155 M C -0.985 175.314 176.300 -0.002 0.000 1.329 155 M CA -0.313 54.989 55.300 0.003 0.000 0.778 155 M CB 0.888 33.502 32.600 0.023 0.000 1.389 155 M HN 0.291 nan 8.290 nan 0.000 0.499 156 D N 1.662 122.057 120.400 -0.009 0.000 2.317 156 D HA 0.386 5.028 4.640 0.002 0.000 0.252 156 D C 1.007 177.273 176.300 -0.057 0.000 1.174 156 D CA 1.041 55.026 54.000 -0.025 0.000 0.866 156 D CB 1.516 42.308 40.800 -0.013 0.000 1.127 156 D HN 0.608 nan 8.370 nan 0.000 0.467 157 G N 3.582 112.312 108.800 -0.117 0.000 2.565 157 G HA2 -0.309 3.652 3.960 0.002 0.000 0.295 157 G HA3 -0.309 3.652 3.960 0.002 0.000 0.295 157 G C 0.486 175.204 174.900 -0.303 0.000 1.165 157 G CA -0.141 44.790 45.100 -0.281 0.000 0.977 157 G HN 0.708 nan 8.290 nan 0.000 0.546 158 H N 0.658 119.741 119.070 0.021 0.000 2.487 158 H HA 0.534 5.092 4.556 0.002 0.000 0.290 158 H C 0.410 175.745 175.328 0.011 0.000 1.081 158 H CA 0.544 56.606 56.048 0.023 0.000 1.116 158 H CB 0.121 29.899 29.762 0.027 0.000 1.560 158 H HN 0.359 nan 8.280 nan 0.000 0.548 159 I N 1.395 122.006 120.570 0.068 0.000 2.571 159 I HA 0.172 4.343 4.170 0.002 0.000 0.289 159 I C -0.864 175.247 176.117 -0.011 0.000 1.115 159 I CA -0.557 60.760 61.300 0.029 0.000 1.045 159 I CB 3.344 41.363 38.000 0.031 0.000 1.238 159 I HN -0.048 nan 8.210 nan 0.000 0.424 160 L N 5.716 126.906 121.223 -0.055 0.000 2.305 160 L HA 0.637 4.978 4.340 0.002 0.000 0.284 160 L C -1.516 175.260 176.870 -0.157 0.000 1.013 160 L CA -0.159 54.620 54.840 -0.100 0.000 0.819 160 L CB 1.302 43.288 42.059 -0.122 0.000 1.227 160 L HN 0.528 nan 8.230 nan 0.000 0.417 161 D N 2.980 123.302 120.400 -0.131 0.000 2.649 161 D HA 0.632 5.273 4.640 0.002 0.000 0.249 161 D C -1.049 175.128 176.300 -0.204 0.000 1.112 161 D CA 0.009 53.924 54.000 -0.141 0.000 0.850 161 D CB 2.133 42.908 40.800 -0.042 0.000 1.399 161 D HN 0.612 nan 8.370 nan 0.000 0.503 162 S N 2.220 117.766 115.700 -0.257 0.000 2.685 162 S HA 0.358 4.829 4.470 0.002 0.000 0.282 162 S C 0.895 175.446 174.600 -0.082 0.000 1.159 162 S CA -0.793 57.170 58.200 -0.395 0.000 0.833 162 S CB 1.851 64.740 63.200 -0.518 0.000 1.151 162 S HN 0.371 nan 8.310 nan 0.000 0.485 163 K N 0.108 120.622 120.400 0.190 0.000 2.063 163 K HA -0.031 4.291 4.320 0.002 0.000 0.208 163 K C 1.266 177.880 176.600 0.023 0.000 1.048 163 K CA 1.325 57.704 56.287 0.153 0.000 0.928 163 K CB -0.061 32.563 32.500 0.206 0.000 0.713 163 K HN 0.476 nan 8.250 nan 0.000 0.442 164 R N -1.391 119.109 120.500 -0.001 0.000 2.404 164 R HA 0.113 4.454 4.340 0.002 0.000 0.237 164 R C -0.521 175.714 176.300 -0.109 0.000 0.907 164 R CA 0.031 56.130 56.100 -0.003 0.000 1.063 164 R CB 0.435 30.809 30.300 0.123 0.000 1.134 164 R HN 0.168 nan 8.270 nan 0.000 0.529 165 Y N -0.010 120.014 120.300 -0.460 0.000 2.442 165 Y HA 0.588 5.139 4.550 0.002 0.000 0.330 165 Y C -1.756 173.846 175.900 -0.498 0.000 1.100 165 Y CA -1.749 55.943 58.100 -0.680 0.000 1.034 165 Y CB 1.801 39.504 38.460 -1.262 0.000 1.285 165 Y HN 0.025 nan 8.280 nan 0.000 0.440 166 A N 4.473 126.809 122.820 -0.806 0.000 2.455 166 A HA 0.825 5.146 4.320 0.002 0.000 0.300 166 A C -2.104 175.113 177.584 -0.612 0.000 1.040 166 A CA -0.674 51.000 52.037 -0.605 0.000 0.697 166 A CB 1.506 20.326 19.000 -0.300 0.000 1.265 166 A HN 0.554 nan 8.150 nan 0.000 0.407 167 V N 2.934 122.575 119.914 -0.456 0.000 2.444 167 V HA 0.501 4.622 4.120 0.002 0.000 0.294 167 V C -0.641 175.397 176.094 -0.093 0.000 1.022 167 V CA -0.134 62.005 62.300 -0.268 0.000 0.850 167 V CB 1.231 32.908 31.823 -0.244 0.000 0.992 167 V HN 0.723 nan 8.190 nan 0.000 0.426 168 I N 3.512 124.064 120.570 -0.031 0.000 2.418 168 I HA 0.550 4.721 4.170 0.002 0.000 0.287 168 I C 0.837 176.959 176.117 0.008 0.000 1.008 168 I CA -0.353 60.951 61.300 0.007 0.000 1.104 168 I CB 1.985 40.000 38.000 0.024 0.000 1.264 168 I HN 0.719 nan 8.210 nan 0.000 0.438 169 G N 5.156 113.977 108.800 0.036 0.000 2.365 169 G HA2 0.637 4.598 3.960 0.002 0.000 0.293 169 G HA3 0.637 4.598 3.960 0.002 0.000 0.293 169 G C -0.452 174.428 174.900 -0.034 0.000 1.128 169 G CA -0.030 45.075 45.100 0.010 0.000 0.971 169 G HN 0.790 nan 8.290 nan 0.000 0.422 170 A N 2.693 125.468 122.820 -0.075 0.000 2.594 170 A HA 0.575 4.896 4.320 0.002 0.000 0.296 170 A C -1.232 176.242 177.584 -0.183 0.000 1.061 170 A CA -0.729 51.246 52.037 -0.103 0.000 0.689 170 A CB 1.665 20.600 19.000 -0.109 0.000 1.280 170 A HN 0.535 nan 8.150 nan 0.000 0.406 171 D N 1.712 122.023 120.400 -0.148 0.000 2.316 171 D HA 0.327 4.968 4.640 0.002 0.000 0.245 171 D C 0.944 177.111 176.300 -0.221 0.000 1.171 171 D CA -0.188 53.689 54.000 -0.205 0.000 0.856 171 D CB 0.923 41.719 40.800 -0.007 0.000 1.090 171 D HN 0.447 nan 8.370 nan 0.000 0.476 172 L N 3.490 124.541 121.223 -0.286 0.000 2.450 172 L HA -0.075 4.267 4.340 0.002 0.000 0.224 172 L C 2.002 178.780 176.870 -0.154 0.000 1.149 172 L CA 0.739 55.450 54.840 -0.215 0.000 0.816 172 L CB -0.084 41.871 42.059 -0.174 0.000 0.932 172 L HN 0.239 nan 8.230 nan 0.000 0.449 173 R N -0.865 119.569 120.500 -0.109 0.000 2.310 173 R HA 0.025 4.366 4.340 0.002 0.000 0.202 173 R C 0.105 176.360 176.300 -0.075 0.000 0.933 173 R CA 0.082 56.146 56.100 -0.061 0.000 1.054 173 R CB 0.013 30.311 30.300 -0.004 0.000 0.985 173 R HN 0.051 nan 8.270 nan 0.000 0.489 174 D N 0.552 120.885 120.400 -0.111 0.000 2.462 174 D HA 0.119 4.760 4.640 0.002 0.000 0.249 174 D C 0.715 176.901 176.300 -0.191 0.000 1.117 174 D CA -0.251 53.681 54.000 -0.113 0.000 0.900 174 D CB 0.786 41.539 40.800 -0.078 0.000 1.039 174 D HN -0.020 nan 8.370 nan 0.000 0.516 175 L N 1.841 122.929 121.223 -0.224 0.000 2.156 175 L HA -0.107 4.234 4.340 0.002 0.000 0.208 175 L C 2.443 179.121 176.870 -0.320 0.000 1.095 175 L CA 0.958 55.558 54.840 -0.400 0.000 0.770 175 L CB -0.329 41.496 42.059 -0.390 0.000 0.914 175 L HN 0.324 nan 8.230 nan 0.000 0.439 176 S N -0.520 115.087 115.700 -0.155 0.000 2.368 176 S HA -0.247 4.224 4.470 0.002 0.000 0.224 176 S C 1.848 176.397 174.600 -0.085 0.000 1.029 176 S CA 1.220 59.370 58.200 -0.082 0.000 0.988 176 S CB -0.356 62.821 63.200 -0.039 0.000 0.838 176 S HN 0.528 nan 8.310 nan 0.000 0.462 177 E N 0.907 121.047 120.200 -0.099 0.000 2.051 177 E HA -0.171 4.181 4.350 0.002 0.000 0.192 177 E C 2.083 178.614 176.600 -0.115 0.000 0.991 177 E CA 1.205 57.555 56.400 -0.085 0.000 0.799 177 E CB -0.287 29.368 29.700 -0.075 0.000 0.748 177 E HN 0.449 nan 8.360 nan 0.000 0.449 178 L N 1.815 122.916 121.223 -0.204 0.000 1.971 178 L HA -0.239 4.102 4.340 0.002 0.000 0.215 178 L C 2.384 179.141 176.870 -0.188 0.000 1.072 178 L CA 2.545 57.224 54.840 -0.268 0.000 0.758 178 L CB -0.727 41.026 42.059 -0.510 0.000 0.889 178 L HN 0.266 nan 8.230 nan 0.000 0.433 179 E N -0.825 119.268 120.200 -0.179 0.000 2.077 179 E HA -0.303 4.048 4.350 0.002 0.000 0.193 179 E C 2.143 178.773 176.600 0.051 0.000 0.989 179 E CA 1.404 57.854 56.400 0.082 0.000 0.800 179 E CB -0.257 29.593 29.700 0.251 0.000 0.746 179 E HN 0.689 nan 8.360 nan 0.000 0.452 180 E N 0.577 120.781 120.200 0.007 0.000 2.038 180 E HA -0.265 4.087 4.350 0.002 0.000 0.195 180 E C 1.979 178.588 176.600 0.015 0.000 1.000 180 E CA 1.546 57.953 56.400 0.012 0.000 0.803 180 E CB 0.056 29.756 29.700 -0.001 0.000 0.750 180 E HN 0.143 nan 8.360 nan 0.000 0.448 181 K N 0.069 120.470 120.400 0.002 0.000 2.103 181 K HA -0.066 4.255 4.320 0.002 0.000 0.204 181 K C 2.328 178.948 176.600 0.033 0.000 1.052 181 K CA 0.909 57.205 56.287 0.015 0.000 0.945 181 K CB -0.066 32.436 32.500 0.003 0.000 0.722 181 K HN 0.173 nan 8.250 nan 0.000 0.443 182 L N 1.150 122.382 121.223 0.015 0.000 2.046 182 L HA -0.227 4.114 4.340 0.002 0.000 0.208 182 L C 2.244 179.113 176.870 -0.002 0.000 1.077 182 L CA 1.490 56.321 54.840 -0.016 0.000 0.747 182 L CB -0.227 41.803 42.059 -0.048 0.000 0.896 182 L HN 0.115 nan 8.230 nan 0.000 0.432 183 K N -0.273 120.140 120.400 0.022 0.000 2.148 183 K HA -0.195 4.126 4.320 0.002 0.000 0.204 183 K C 2.131 178.767 176.600 0.059 0.000 1.050 183 K CA 0.989 57.297 56.287 0.035 0.000 0.942 183 K CB 0.002 32.520 32.500 0.030 0.000 0.724 183 K HN 0.105 nan 8.250 nan 0.000 0.446 184 K N 0.281 120.716 120.400 0.058 0.000 2.147 184 K HA -0.104 4.217 4.320 0.002 0.000 0.205 184 K C 1.202 177.855 176.600 0.089 0.000 1.049 184 K CA 1.108 57.432 56.287 0.062 0.000 0.936 184 K CB 0.078 32.608 32.500 0.050 0.000 0.722 184 K HN 0.132 nan 8.250 nan 0.000 0.446 185 C N 1.427 120.805 119.300 0.129 0.000 2.559 185 C HA 0.232 4.693 4.460 0.002 0.000 0.300 185 C C -0.125 175.040 174.990 0.291 0.000 1.288 185 C CA -0.488 58.649 59.018 0.198 0.000 1.699 185 C CB -1.632 26.265 27.740 0.261 0.000 1.819 185 C HN 0.550 nan 8.230 nan 0.000 0.600 186 N N -0.018 118.805 118.700 0.204 0.000 2.776 186 N HA -0.178 4.563 4.740 0.002 0.000 0.249 186 N C -0.107 175.570 175.510 0.278 0.000 1.111 186 N CA 0.647 53.816 53.050 0.198 0.000 0.711 186 N CB -1.034 37.553 38.487 0.167 0.000 1.065 186 N HN 0.653 nan 8.380 nan 0.000 0.556 187 M N 1.491 121.193 119.600 0.171 0.000 2.246 187 M HA 0.014 4.495 4.480 0.002 0.000 0.350 187 M C 0.621 176.951 176.300 0.049 0.000 1.406 187 M CA 0.226 55.497 55.300 -0.048 0.000 1.089 187 M CB 0.277 32.541 32.600 -0.560 0.000 1.782 187 M HN 0.302 nan 8.290 nan 0.000 0.457 188 N N 1.727 120.495 118.700 0.115 0.000 2.518 188 N HA 0.464 5.205 4.740 0.002 0.000 0.284 188 N C -0.053 175.544 175.510 0.146 0.000 1.230 188 N CA -0.489 52.622 53.050 0.100 0.000 0.941 188 N CB 1.066 39.618 38.487 0.108 0.000 1.219 188 N HN 0.549 nan 8.380 nan 0.000 0.560 189 T N -4.113 110.486 114.554 0.074 0.000 3.085 189 T HA 0.172 4.523 4.350 0.002 0.000 0.264 189 T C 0.656 175.443 174.700 0.146 0.000 1.019 189 T CA -0.058 62.084 62.100 0.071 0.000 0.910 189 T CB -0.274 68.442 68.868 -0.253 0.000 1.059 189 T HN 0.544 nan 8.240 nan 0.000 0.542 190 Q N 0.410 120.285 119.800 0.126 0.000 2.339 190 Q HA 0.368 4.709 4.340 0.002 0.000 0.205 190 Q C 0.349 176.423 176.000 0.122 0.000 0.925 190 Q CA 0.209 56.072 55.803 0.100 0.000 0.898 190 Q CB 0.221 28.998 28.738 0.066 0.000 1.013 190 Q HN 0.501 nan 8.270 nan 0.000 0.504 191 L N 2.619 123.933 121.223 0.150 0.000 2.417 191 L HA 0.228 4.569 4.340 0.002 0.000 0.268 191 L C -2.174 174.782 176.870 0.142 0.000 1.158 191 L CA -2.191 52.733 54.840 0.139 0.000 0.819 191 L CB 0.227 42.377 42.059 0.152 0.000 1.112 191 L HN -0.131 nan 8.230 nan 0.000 0.458 192 P HA 0.064 nan 4.420 nan 0.000 0.265 192 P C -0.968 176.469 177.300 0.228 0.000 1.193 192 P CA 0.084 63.284 63.100 0.167 0.000 0.765 192 P CB 0.562 32.327 31.700 0.107 0.000 0.823 193 T N 3.628 118.233 114.554 0.085 0.000 2.881 193 T HA 0.445 4.796 4.350 0.002 0.000 0.290 193 T C -0.781 173.700 174.700 -0.365 0.000 1.000 193 T CA -0.429 61.535 62.100 -0.228 0.000 0.978 193 T CB 0.794 69.093 68.868 -0.947 0.000 0.997 193 T HN 0.152 nan 8.240 nan 0.000 0.443 194 L N 4.718 125.578 121.223 -0.604 0.000 2.282 194 L HA 0.728 5.069 4.340 0.002 0.000 0.288 194 L C -1.613 174.931 176.870 -0.543 0.000 1.033 194 L CA -0.422 53.894 54.840 -0.873 0.000 0.807 194 L CB 0.408 41.608 42.059 -1.432 0.000 1.209 194 L HN 0.496 nan 8.230 nan 0.000 0.423 195 L N 6.289 127.214 121.223 -0.498 0.000 2.334 195 L HA 0.615 4.956 4.340 0.002 0.000 0.276 195 L C -0.588 175.778 176.870 -0.840 0.000 1.014 195 L CA -0.143 54.379 54.840 -0.530 0.000 0.815 195 L CB 1.801 43.666 42.059 -0.323 0.000 1.268 195 L HN 0.501 nan 8.230 nan 0.000 0.428 196 I N 2.013 122.200 120.570 -0.638 0.000 2.498 196 I HA 0.713 4.884 4.170 0.002 0.000 0.290 196 I C -0.417 175.484 176.117 -0.361 0.000 1.032 196 I CA -0.551 60.444 61.300 -0.510 0.000 1.073 196 I CB 2.122 39.957 38.000 -0.274 0.000 1.251 196 I HN 0.664 nan 8.210 nan 0.000 0.426 197 A N 5.185 127.860 122.820 -0.242 0.000 2.646 197 A HA 0.409 4.730 4.320 0.002 0.000 0.312 197 A C -0.498 177.142 177.584 0.094 0.000 1.245 197 A CA -0.423 51.624 52.037 0.016 0.000 0.755 197 A CB 0.458 19.587 19.000 0.215 0.000 1.132 197 A HN 0.738 nan 8.150 nan 0.000 0.458 198 E N 1.490 121.743 120.200 0.089 0.000 2.046 198 E HA 0.381 4.733 4.350 0.002 0.000 0.279 198 E C -0.446 176.286 176.600 0.220 0.000 0.989 198 E CA -0.321 56.169 56.400 0.150 0.000 0.798 198 E CB 0.400 30.123 29.700 0.038 0.000 1.086 198 E HN 0.785 nan 8.360 nan 0.000 0.399 199 C N 3.823 123.305 119.300 0.303 0.000 4.067 199 C HA -0.141 4.320 4.460 0.002 0.000 0.305 199 C C 0.990 176.158 174.990 0.296 0.000 1.305 199 C CA 0.381 59.568 59.018 0.283 0.000 2.111 199 C CB -2.124 25.828 27.740 0.354 0.000 1.339 199 C HN 0.724 nan 8.230 nan 0.000 0.668 200 V N -0.650 119.388 119.914 0.207 0.000 3.141 200 V HA 0.058 4.179 4.120 0.002 0.000 0.225 200 V C 1.852 178.048 176.094 0.170 0.000 1.352 200 V CA 0.926 63.386 62.300 0.267 0.000 1.316 200 V CB -0.351 31.583 31.823 0.185 0.000 1.126 200 V HN 0.543 nan 8.190 nan 0.000 0.493 201 L N 0.357 121.634 121.223 0.090 0.000 2.131 201 L HA -0.112 4.229 4.340 0.002 0.000 0.210 201 L C 2.471 179.324 176.870 -0.028 0.000 1.092 201 L CA 1.320 56.191 54.840 0.050 0.000 0.759 201 L CB -0.487 41.601 42.059 0.048 0.000 0.903 201 L HN 0.312 nan 8.230 nan 0.000 0.435 202 V N -0.867 118.953 119.914 -0.157 0.000 2.913 202 V HA -0.259 3.862 4.120 0.002 0.000 0.260 202 V C 1.640 177.562 176.094 -0.286 0.000 1.098 202 V CA 1.461 63.597 62.300 -0.273 0.000 1.121 202 V CB -0.480 31.110 31.823 -0.388 0.000 0.714 202 V HN 0.413 nan 8.190 nan 0.000 0.487 203 Y N 0.062 120.398 120.300 0.059 0.000 2.466 203 Y HA 0.340 4.891 4.550 0.002 0.000 0.272 203 Y C 0.965 176.905 175.900 0.066 0.000 1.169 203 Y CA -0.242 57.900 58.100 0.069 0.000 1.285 203 Y CB 0.015 38.534 38.460 0.098 0.000 1.078 203 Y HN 0.343 nan 8.280 nan 0.000 0.523 204 M N -1.115 118.572 119.600 0.145 0.000 2.761 204 M HA 0.568 5.049 4.480 0.002 0.000 0.305 204 M C 0.050 176.382 176.300 0.053 0.000 1.235 204 M CA -1.074 54.286 55.300 0.101 0.000 0.850 204 M CB 1.331 33.979 32.600 0.081 0.000 1.744 204 M HN -0.047 nan 8.290 nan 0.000 0.480 205 T N -2.067 112.513 114.554 0.042 0.000 2.856 205 T HA 0.272 4.624 4.350 0.002 0.000 0.306 205 T C -2.155 172.552 174.700 0.011 0.000 1.062 205 T CA -1.013 61.100 62.100 0.023 0.000 1.083 205 T CB 0.098 68.978 68.868 0.021 0.000 0.984 205 T HN 0.526 nan 8.240 nan 0.000 0.542 206 P HA -0.094 nan 4.420 nan 0.000 0.217 206 P C 1.413 178.712 177.300 -0.001 0.000 1.148 206 P CA 1.015 64.111 63.100 -0.006 0.000 0.828 206 P CB 0.088 31.782 31.700 -0.011 0.000 0.783 207 E N -0.278 119.924 120.200 0.004 0.000 2.072 207 E HA -0.216 4.135 4.350 0.002 0.000 0.191 207 E C 1.951 178.558 176.600 0.012 0.000 0.985 207 E CA 0.959 57.363 56.400 0.007 0.000 0.801 207 E CB -0.157 29.547 29.700 0.007 0.000 0.750 207 E HN 0.269 nan 8.360 nan 0.000 0.452 208 Q N 0.113 119.921 119.800 0.014 0.000 2.079 208 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 208 Q C 2.405 178.417 176.000 0.020 0.000 0.974 208 Q CA 1.978 57.790 55.803 0.015 0.000 0.840 208 Q CB -0.009 28.741 28.738 0.019 0.000 0.898 208 Q HN 0.294 nan 8.270 nan 0.000 0.430 209 S N 0.472 116.183 115.700 0.018 0.000 2.368 209 S HA -0.073 4.398 4.470 0.002 0.000 0.224 209 S C 2.189 176.794 174.600 0.008 0.000 1.029 209 S CA 0.754 58.964 58.200 0.016 0.000 0.988 209 S CB -0.386 62.816 63.200 0.004 0.000 0.838 209 S HN 0.374 nan 8.310 nan 0.000 0.462 210 A N 3.212 126.035 122.820 0.006 0.000 1.883 210 A HA -0.174 4.148 4.320 0.002 0.000 0.217 210 A C 2.163 179.775 177.584 0.046 0.000 1.186 210 A CA 1.904 53.950 52.037 0.015 0.000 0.624 210 A CB -1.060 17.947 19.000 0.011 0.000 0.822 210 A HN 0.544 nan 8.150 nan 0.000 0.444 211 N N -0.294 118.435 118.700 0.048 0.000 2.104 211 N HA -0.145 4.597 4.740 0.002 0.000 0.190 211 N C 1.586 177.175 175.510 0.132 0.000 1.024 211 N CA 1.518 54.611 53.050 0.072 0.000 0.853 211 N CB -0.624 37.888 38.487 0.042 0.000 1.008 211 N HN 0.426 nan 8.380 nan 0.000 0.424 212 L N 1.109 122.400 121.223 0.113 0.000 2.017 212 L HA -0.045 4.296 4.340 0.002 0.000 0.208 212 L C 1.990 179.049 176.870 0.315 0.000 1.073 212 L CA 1.365 56.320 54.840 0.193 0.000 0.745 212 L CB -0.741 41.393 42.059 0.126 0.000 0.894 212 L HN 0.115 nan 8.230 nan 0.000 0.432 213 L N -0.616 120.698 121.223 0.152 0.000 2.046 213 L HA -0.212 4.129 4.340 0.002 0.000 0.208 213 L C 2.596 179.649 176.870 0.305 0.000 1.077 213 L CA 1.455 56.383 54.840 0.147 0.000 0.747 213 L CB -0.622 41.406 42.059 -0.053 0.000 0.896 213 L HN 0.247 nan 8.230 nan 0.000 0.432 214 K N -0.225 120.285 120.400 0.183 0.000 2.057 214 K HA -0.246 4.075 4.320 0.002 0.000 0.206 214 K C 1.895 178.550 176.600 0.091 0.000 1.050 214 K CA 1.439 57.779 56.287 0.089 0.000 0.935 214 K CB -0.655 31.882 32.500 0.061 0.000 0.715 214 K HN 0.342 nan 8.250 nan 0.000 0.439 215 W N 0.876 122.188 121.300 0.019 0.000 2.335 215 W HA -0.210 4.451 4.660 0.002 0.000 0.311 215 W C 1.808 178.348 176.519 0.035 0.000 1.213 215 W CA 2.704 60.053 57.345 0.006 0.000 1.274 215 W CB -0.618 28.855 29.460 0.022 0.000 1.148 215 W HN 0.115 nan 8.180 nan 0.000 0.498 216 A N 1.011 123.930 122.820 0.165 0.000 1.858 216 A HA -0.086 4.235 4.320 0.002 0.000 0.216 216 A C 2.158 179.690 177.584 -0.087 0.000 1.190 216 A CA 2.854 54.933 52.037 0.070 0.000 0.617 216 A CB -1.660 17.782 19.000 0.736 0.000 0.827 216 A HN 0.515 nan 8.150 nan 0.000 0.443 217 A N 0.093 122.752 122.820 -0.268 0.000 1.908 217 A HA -0.213 4.108 4.320 0.002 0.000 0.218 217 A C 1.900 179.192 177.584 -0.486 0.000 1.181 217 A CA 1.933 53.498 52.037 -0.786 0.000 0.627 217 A CB -0.677 17.655 19.000 -1.113 0.000 0.818 217 A HN 0.539 nan 8.150 nan 0.000 0.445 218 N N 0.212 118.681 118.700 -0.385 0.000 2.309 218 N HA -0.061 4.680 4.740 0.002 0.000 0.182 218 N C 1.791 177.037 175.510 -0.440 0.000 1.018 218 N CA 1.417 54.264 53.050 -0.338 0.000 0.876 218 N CB -0.345 37.997 38.487 -0.242 0.000 0.972 218 N HN 0.443 nan 8.380 nan 0.000 0.434 219 S N -0.360 114.928 115.700 -0.687 0.000 2.428 219 S HA 0.093 4.565 4.470 0.002 0.000 0.230 219 S C 0.060 174.062 174.600 -0.997 0.000 1.014 219 S CA 0.655 58.246 58.200 -1.014 0.000 0.957 219 S CB 0.058 62.233 63.200 -1.707 0.000 0.784 219 S HN 0.162 nan 8.310 nan 0.000 0.499 220 F N 0.659 120.426 119.950 -0.305 0.000 2.529 220 F HA 0.400 4.928 4.527 0.002 0.000 0.320 220 F C 1.016 176.714 175.800 -0.169 0.000 1.118 220 F CA -1.269 56.616 58.000 -0.191 0.000 0.915 220 F CB 1.354 40.275 39.000 -0.132 0.000 1.161 220 F HN -0.088 nan 8.300 nan 0.000 0.445 221 E N 2.235 122.471 120.200 0.060 0.000 2.107 221 E HA -0.007 4.345 4.350 0.002 0.000 0.191 221 E C -0.004 176.626 176.600 0.050 0.000 0.982 221 E CA 0.923 57.331 56.400 0.014 0.000 0.809 221 E CB 0.370 30.076 29.700 0.011 0.000 0.756 221 E HN 0.554 nan 8.360 nan 0.000 0.459 222 R N -0.219 120.349 120.500 0.114 0.000 2.451 222 R HA 0.632 4.973 4.340 0.002 0.000 0.307 222 R C -1.244 175.164 176.300 0.179 0.000 0.965 222 R CA -0.298 55.880 56.100 0.131 0.000 0.865 222 R CB 2.149 32.515 30.300 0.111 0.000 1.174 222 R HN 0.052 nan 8.270 nan 0.000 0.455 223 A N 2.983 125.946 122.820 0.239 0.000 2.608 223 A HA 0.697 5.018 4.320 0.002 0.000 0.292 223 A C -1.629 176.238 177.584 0.473 0.000 1.066 223 A CA -0.742 51.469 52.037 0.290 0.000 0.676 223 A CB 2.172 21.325 19.000 0.254 0.000 1.277 223 A HN 0.663 nan 8.150 nan 0.000 0.413 224 M N 1.014 120.780 119.600 0.276 0.000 2.446 224 M HA 0.785 5.266 4.480 0.002 0.000 0.294 224 M C -2.259 173.974 176.300 -0.111 0.000 1.158 224 M CA -0.595 54.786 55.300 0.135 0.000 0.899 224 M CB 1.798 34.420 32.600 0.035 0.000 1.687 224 M HN 0.783 nan 8.290 nan 0.000 0.455 225 F N 4.597 124.267 119.950 -0.467 0.000 2.529 225 F HA 0.674 5.202 4.527 0.002 0.000 0.320 225 F C -1.449 174.186 175.800 -0.275 0.000 1.118 225 F CA -0.598 57.094 58.000 -0.513 0.000 0.915 225 F CB 1.341 39.729 39.000 -1.020 0.000 1.161 225 F HN 0.443 nan 8.300 nan 0.000 0.445 226 I N 4.723 125.117 120.570 -0.293 0.000 2.404 226 I HA 0.324 4.495 4.170 0.002 0.000 0.293 226 I C -1.036 175.108 176.117 0.045 0.000 0.992 226 I CA -0.769 60.509 61.300 -0.037 0.000 1.149 226 I CB 1.874 39.805 38.000 -0.116 0.000 1.315 226 I HN 0.518 nan 8.210 nan 0.000 0.446 227 N N 5.370 124.194 118.700 0.206 0.000 2.399 227 N HA 0.314 5.055 4.740 0.002 0.000 0.284 227 N C -1.729 173.895 175.510 0.190 0.000 1.025 227 N CA -0.474 52.708 53.050 0.220 0.000 0.885 227 N CB 1.203 39.819 38.487 0.216 0.000 1.339 227 N HN 0.452 nan 8.380 nan 0.000 0.487 228 Y N 3.354 123.688 120.300 0.057 0.000 2.341 228 Y HA 0.507 5.058 4.550 0.002 0.000 0.338 228 Y C -0.503 175.437 175.900 0.065 0.000 0.965 228 Y CA -0.283 57.845 58.100 0.046 0.000 1.108 228 Y CB 0.776 39.238 38.460 0.003 0.000 1.180 228 Y HN 0.715 nan 8.280 nan 0.000 0.458 229 E N 2.322 122.229 120.200 -0.490 0.000 2.331 229 E HA 0.235 4.586 4.350 0.002 0.000 0.263 229 E C -1.547 174.856 176.600 -0.330 0.000 1.224 229 E CA -1.270 54.943 56.400 -0.311 0.000 0.898 229 E CB 0.873 30.492 29.700 -0.134 0.000 1.591 229 E HN 0.493 nan 8.360 nan 0.000 0.463 230 Q N 0.124 119.747 119.800 -0.294 0.000 2.474 230 Q HA 0.513 4.854 4.340 0.002 0.000 0.256 230 Q C -0.690 175.127 176.000 -0.304 0.000 1.048 230 Q CA 0.097 55.617 55.803 -0.471 0.000 0.922 230 Q CB 1.115 29.610 28.738 -0.406 0.000 1.288 230 Q HN 0.377 nan 8.270 nan 0.000 0.484 231 V N 1.250 120.993 119.914 -0.285 0.000 3.216 231 V HA 0.305 4.426 4.120 0.002 0.000 0.302 231 V C -1.279 174.703 176.094 -0.187 0.000 1.286 231 V CA -0.706 61.475 62.300 -0.198 0.000 1.048 231 V CB 2.272 33.986 31.823 -0.182 0.000 1.081 231 V HN 0.946 nan 8.190 nan 0.000 0.442 232 N N 3.106 121.710 118.700 -0.160 0.000 2.735 232 N HA -0.159 4.582 4.740 0.002 0.000 0.248 232 N C 0.564 176.073 175.510 -0.002 0.000 1.083 232 N CA 1.119 54.076 53.050 -0.155 0.000 0.703 232 N CB -0.570 37.700 38.487 -0.362 0.000 1.005 232 N HN 0.591 nan 8.380 nan 0.000 0.550 233 M N -1.387 118.218 119.600 0.009 0.000 2.595 233 M HA 0.081 4.562 4.480 0.002 0.000 0.248 233 M C 2.114 178.433 176.300 0.032 0.000 1.119 233 M CA 0.780 56.109 55.300 0.049 0.000 1.079 233 M CB -0.670 31.912 32.600 -0.030 0.000 1.472 233 M HN 0.267 nan 8.290 nan 0.000 0.501 234 G N 0.818 109.630 108.800 0.021 0.000 2.551 234 G HA2 -0.082 3.879 3.960 0.002 0.000 0.216 234 G HA3 -0.082 3.879 3.960 0.002 0.000 0.216 234 G C 0.370 175.291 174.900 0.035 0.000 1.137 234 G CA 0.118 45.225 45.100 0.013 0.000 0.798 234 G HN 0.525 nan 8.290 nan 0.000 0.536 235 D N -0.527 119.919 120.400 0.077 0.000 2.414 235 D HA 0.140 4.781 4.640 0.002 0.000 0.259 235 D C 1.655 178.017 176.300 0.102 0.000 1.269 235 D CA -0.594 53.465 54.000 0.099 0.000 1.028 235 D CB 0.432 41.313 40.800 0.135 0.000 1.093 235 D HN 0.068 nan 8.370 nan 0.000 0.545 236 R N -1.146 119.417 120.500 0.104 0.000 2.066 236 R HA -0.077 4.265 4.340 0.002 0.000 0.232 236 R C 2.223 178.559 176.300 0.060 0.000 1.131 236 R CA 1.011 57.153 56.100 0.070 0.000 0.955 236 R CB -0.769 29.574 30.300 0.073 0.000 0.851 236 R HN 0.442 nan 8.270 nan 0.000 0.432 237 F N 1.643 121.559 119.950 -0.056 0.000 2.186 237 F HA -0.018 4.511 4.527 0.002 0.000 0.299 237 F C 2.263 177.889 175.800 -0.291 0.000 1.090 237 F CA 1.461 59.344 58.000 -0.195 0.000 1.307 237 F CB -0.451 38.370 39.000 -0.298 0.000 1.019 237 F HN 0.025 nan 8.300 nan 0.000 0.489 238 G N -0.311 108.458 108.800 -0.052 0.000 2.440 238 G HA2 -0.255 3.707 3.960 0.002 0.000 0.218 238 G HA3 -0.255 3.707 3.960 0.002 0.000 0.218 238 G C 1.489 176.313 174.900 -0.126 0.000 1.154 238 G CA 0.702 45.770 45.100 -0.053 0.000 0.767 238 G HN 0.302 nan 8.290 nan 0.000 0.552 239 Q N 0.161 119.908 119.800 -0.089 0.000 2.119 239 Q HA 0.041 4.383 4.340 0.002 0.000 0.201 239 Q C 2.723 178.635 176.000 -0.147 0.000 0.972 239 Q CA 0.663 56.411 55.803 -0.092 0.000 0.847 239 Q CB -0.270 28.437 28.738 -0.051 0.000 0.903 239 Q HN 0.607 nan 8.270 nan 0.000 0.433 240 I N 0.217 120.652 120.570 -0.225 0.000 2.226 240 I HA -0.293 3.878 4.170 0.002 0.000 0.245 240 I C 2.401 178.323 176.117 -0.325 0.000 1.100 240 I CA 1.065 62.195 61.300 -0.284 0.000 1.374 240 I CB -0.296 37.479 38.000 -0.375 0.000 1.057 240 I HN 0.170 nan 8.210 nan 0.000 0.413 241 M N 0.086 119.423 119.600 -0.439 0.000 2.108 241 M HA -0.229 4.252 4.480 0.002 0.000 0.261 241 M C 2.355 178.553 176.300 -0.170 0.000 1.066 241 M CA 2.017 57.120 55.300 -0.329 0.000 1.107 241 M CB -0.375 32.024 32.600 -0.335 0.000 1.356 241 M HN 0.203 nan 8.290 nan 0.000 0.406 242 I N -0.237 120.247 120.570 -0.144 0.000 2.252 242 I HA -0.248 3.923 4.170 0.002 0.000 0.245 242 I C 2.164 178.242 176.117 -0.065 0.000 1.102 242 I CA 1.370 62.620 61.300 -0.084 0.000 1.385 242 I CB -0.322 37.636 38.000 -0.070 0.000 1.064 242 I HN 0.309 nan 8.210 nan 0.000 0.414 243 E N 0.579 120.731 120.200 -0.080 0.000 2.150 243 E HA -0.173 4.178 4.350 0.002 0.000 0.193 243 E C 1.814 178.380 176.600 -0.056 0.000 0.985 243 E CA 0.773 57.137 56.400 -0.061 0.000 0.814 243 E CB -0.081 29.580 29.700 -0.065 0.000 0.752 243 E HN 0.421 nan 8.360 nan 0.000 0.466 244 N N 0.739 119.393 118.700 -0.078 0.000 2.166 244 N HA -0.122 4.619 4.740 0.002 0.000 0.186 244 N C 1.756 177.249 175.510 -0.029 0.000 1.019 244 N CA 0.874 53.888 53.050 -0.061 0.000 0.856 244 N CB -0.076 38.359 38.487 -0.087 0.000 0.993 244 N HN 0.174 nan 8.380 nan 0.000 0.426 245 L N -0.001 121.208 121.223 -0.022 0.000 2.240 245 L HA 0.046 4.387 4.340 0.002 0.000 0.211 245 L C 2.425 179.303 176.870 0.013 0.000 1.106 245 L CA 0.404 55.251 54.840 0.012 0.000 0.793 245 L CB -0.075 42.002 42.059 0.029 0.000 0.927 245 L HN 0.039 nan 8.230 nan 0.000 0.446 246 R N -0.061 120.437 120.500 -0.003 0.000 2.075 246 R HA -0.175 4.166 4.340 0.002 0.000 0.232 246 R C 2.422 178.721 176.300 -0.001 0.000 1.126 246 R CA 1.168 57.268 56.100 -0.001 0.000 0.963 246 R CB -0.046 30.248 30.300 -0.011 0.000 0.858 246 R HN 0.021 nan 8.270 nan 0.000 0.435 247 R N 0.673 121.169 120.500 -0.007 0.000 2.092 247 R HA 0.005 4.346 4.340 0.002 0.000 0.231 247 R C 1.586 177.886 176.300 -0.001 0.000 1.119 247 R CA 1.459 57.556 56.100 -0.006 0.000 0.970 247 R CB -0.321 29.972 30.300 -0.011 0.000 0.864 247 R HN 0.033 nan 8.270 nan 0.000 0.440 248 R N 0.931 121.433 120.500 0.004 0.000 2.343 248 R HA -0.033 4.308 4.340 0.002 0.000 0.202 248 R C -0.290 176.017 176.300 0.013 0.000 1.023 248 R CA 0.560 56.666 56.100 0.010 0.000 1.084 248 R CB -0.125 30.185 30.300 0.017 0.000 0.956 248 R HN 0.381 nan 8.270 nan 0.000 0.478 249 Q N -1.583 118.223 119.800 0.011 0.000 2.494 249 Q HA -0.221 4.120 4.340 0.002 0.000 0.272 249 Q C -0.948 175.065 176.000 0.023 0.000 1.145 249 Q CA 0.799 56.609 55.803 0.011 0.000 0.943 249 Q CB -2.422 26.318 28.738 0.003 0.000 1.338 249 Q HN 0.339 nan 8.270 nan 0.000 0.492 250 C N 1.051 120.374 119.300 0.039 0.000 2.271 250 C HA 0.507 4.968 4.460 0.002 0.000 0.323 250 C C -0.190 174.850 174.990 0.084 0.000 1.245 250 C CA -0.588 58.474 59.018 0.073 0.000 1.548 250 C CB 0.686 28.487 27.740 0.101 0.000 2.214 250 C HN 0.386 nan 8.230 nan 0.000 0.477 251 D N 3.607 124.064 120.400 0.096 0.000 2.168 251 D HA 0.470 5.111 4.640 0.002 0.000 0.246 251 D C -0.583 175.794 176.300 0.128 0.000 1.050 251 D CA -0.173 53.877 54.000 0.084 0.000 0.857 251 D CB 1.033 41.868 40.800 0.060 0.000 1.169 251 D HN 0.587 nan 8.370 nan 0.000 0.453 252 L N 3.778 125.042 121.223 0.068 0.000 2.314 252 L HA 0.383 4.724 4.340 0.002 0.000 0.275 252 L C 1.287 178.162 176.870 0.008 0.000 1.068 252 L CA -0.594 54.259 54.840 0.022 0.000 0.894 252 L CB 1.124 43.152 42.059 -0.052 0.000 1.275 252 L HN 0.574 nan 8.230 nan 0.000 0.432 253 A N 2.423 125.269 122.820 0.044 0.000 2.019 253 A HA -0.059 4.262 4.320 0.002 0.000 0.219 253 A C 1.802 179.388 177.584 0.003 0.000 1.164 253 A CA 1.618 53.675 52.037 0.033 0.000 0.644 253 A CB -0.231 18.807 19.000 0.063 0.000 0.805 253 A HN 0.762 nan 8.150 nan 0.000 0.449 254 G N -1.414 107.371 108.800 -0.024 0.000 3.605 254 G HA2 0.294 4.255 3.960 0.002 0.000 0.277 254 G HA3 0.294 4.255 3.960 0.002 0.000 0.277 254 G C 0.907 175.769 174.900 -0.063 0.000 1.093 254 G CA 0.584 45.660 45.100 -0.040 0.000 0.821 254 G HN 0.246 nan 8.290 nan 0.000 0.532 255 V N 0.148 120.024 119.914 -0.063 0.000 2.720 255 V HA -0.124 3.997 4.120 0.002 0.000 0.256 255 V C 2.477 178.535 176.094 -0.060 0.000 1.082 255 V CA 2.427 64.684 62.300 -0.073 0.000 1.101 255 V CB 0.207 31.990 31.823 -0.066 0.000 0.693 255 V HN 0.655 nan 8.190 nan 0.000 0.479 256 E N -0.436 119.737 120.200 -0.045 0.000 2.097 256 E HA -0.251 4.100 4.350 0.002 0.000 0.196 256 E C 1.955 178.528 176.600 -0.045 0.000 1.000 256 E CA 1.974 58.351 56.400 -0.038 0.000 0.804 256 E CB -0.174 29.509 29.700 -0.028 0.000 0.740 256 E HN 0.658 nan 8.360 nan 0.000 0.454 257 T N -0.328 114.196 114.554 -0.051 0.000 3.035 257 T HA -0.059 4.292 4.350 0.002 0.000 0.268 257 T C 1.419 176.077 174.700 -0.071 0.000 1.109 257 T CA 0.732 62.798 62.100 -0.057 0.000 1.119 257 T CB -0.115 68.720 68.868 -0.055 0.000 0.900 257 T HN 0.278 nan 8.240 nan 0.000 0.503 258 C N 1.999 121.251 119.300 -0.081 0.000 2.524 258 C HA 0.245 4.706 4.460 0.002 0.000 0.301 258 C C 2.347 177.285 174.990 -0.086 0.000 1.296 258 C CA -0.861 58.097 59.018 -0.099 0.000 1.683 258 C CB -1.512 26.154 27.740 -0.123 0.000 1.764 258 C HN 0.559 nan 8.230 nan 0.000 0.597 259 K N 2.136 122.495 120.400 -0.068 0.000 2.057 259 K HA -0.097 4.224 4.320 0.002 0.000 0.207 259 K C 0.862 177.422 176.600 -0.067 0.000 1.049 259 K CA 1.733 57.986 56.287 -0.057 0.000 0.931 259 K CB 0.169 32.642 32.500 -0.045 0.000 0.714 259 K HN 0.644 nan 8.250 nan 0.000 0.440 260 S N -2.446 113.209 115.700 -0.074 0.000 2.611 260 S HA 0.206 4.677 4.470 0.002 0.000 0.268 260 S C 0.610 175.161 174.600 -0.082 0.000 1.156 260 S CA -0.981 57.171 58.200 -0.080 0.000 0.817 260 S CB 0.567 63.729 63.200 -0.063 0.000 1.122 260 S HN 0.070 nan 8.310 nan 0.000 0.466 261 L N 0.899 122.074 121.223 -0.081 0.000 2.131 261 L HA -0.065 4.276 4.340 0.002 0.000 0.210 261 L C 2.495 179.322 176.870 -0.073 0.000 1.092 261 L CA 1.279 56.073 54.840 -0.077 0.000 0.759 261 L CB -0.512 41.506 42.059 -0.068 0.000 0.903 261 L HN 0.690 nan 8.230 nan 0.000 0.435 262 E N 0.063 120.225 120.200 -0.063 0.000 2.051 262 E HA -0.175 4.176 4.350 0.002 0.000 0.192 262 E C 2.438 179.005 176.600 -0.056 0.000 0.991 262 E CA 1.690 58.056 56.400 -0.056 0.000 0.799 262 E CB -0.357 29.315 29.700 -0.046 0.000 0.748 262 E HN 0.547 nan 8.360 nan 0.000 0.449 263 S N 0.877 116.544 115.700 -0.056 0.000 2.402 263 S HA -0.140 4.332 4.470 0.002 0.000 0.229 263 S C 1.878 176.441 174.600 -0.061 0.000 1.021 263 S CA 0.722 58.890 58.200 -0.053 0.000 0.974 263 S CB -0.119 63.050 63.200 -0.051 0.000 0.800 263 S HN 0.083 nan 8.310 nan 0.000 0.484 264 Q N 1.552 121.309 119.800 -0.072 0.000 2.050 264 Q HA -0.007 4.335 4.340 0.002 0.000 0.202 264 Q C 2.201 178.149 176.000 -0.087 0.000 0.980 264 Q CA 1.449 57.204 55.803 -0.080 0.000 0.840 264 Q CB -0.351 28.337 28.738 -0.083 0.000 0.898 264 Q HN 0.674 nan 8.270 nan 0.000 0.424 265 K N 0.413 120.760 120.400 -0.088 0.000 2.097 265 K HA -0.173 4.149 4.320 0.002 0.000 0.205 265 K C 2.017 178.575 176.600 -0.069 0.000 1.050 265 K CA 1.141 57.370 56.287 -0.096 0.000 0.938 265 K CB 0.006 32.446 32.500 -0.100 0.000 0.718 265 K HN 0.041 nan 8.250 nan 0.000 0.442 266 E N 1.545 121.713 120.200 -0.054 0.000 2.106 266 E HA -0.180 4.171 4.350 0.002 0.000 0.192 266 E C 1.925 178.508 176.600 -0.028 0.000 0.984 266 E CA 1.152 57.531 56.400 -0.035 0.000 0.806 266 E CB -0.034 29.647 29.700 -0.032 0.000 0.750 266 E HN 0.131 nan 8.360 nan 0.000 0.458 267 R N 0.270 120.745 120.500 -0.042 0.000 2.105 267 R HA -0.150 4.191 4.340 0.002 0.000 0.239 267 R C 2.149 178.430 176.300 -0.032 0.000 1.135 267 R CA 1.589 57.664 56.100 -0.041 0.000 0.967 267 R CB -0.407 29.856 30.300 -0.062 0.000 0.861 267 R HN 0.312 nan 8.270 nan 0.000 0.442 268 L N 0.610 121.797 121.223 -0.059 0.000 2.023 268 L HA -0.143 4.198 4.340 0.002 0.000 0.205 268 L C 2.608 179.555 176.870 0.130 0.000 1.073 268 L CA 1.060 55.879 54.840 -0.035 0.000 0.745 268 L CB -0.484 41.476 42.059 -0.165 0.000 0.900 268 L HN 0.192 nan 8.230 nan 0.000 0.435 269 L N -0.156 121.105 121.223 0.063 0.000 2.083 269 L HA -0.167 4.174 4.340 0.002 0.000 0.209 269 L C 2.617 179.523 176.870 0.061 0.000 1.083 269 L CA 1.527 56.411 54.840 0.074 0.000 0.752 269 L CB -0.560 41.513 42.059 0.024 0.000 0.899 269 L HN 0.411 nan 8.230 nan 0.000 0.433 270 S N -1.940 113.785 115.700 0.041 0.000 2.593 270 S HA 0.040 4.511 4.470 0.002 0.000 0.217 270 S C 1.006 175.625 174.600 0.032 0.000 0.966 270 S CA -0.037 58.178 58.200 0.024 0.000 0.914 270 S CB -0.114 63.091 63.200 0.008 0.000 0.776 270 S HN 0.384 nan 8.310 nan 0.000 0.523 271 N N 0.881 119.625 118.700 0.074 0.000 2.480 271 N HA 0.299 5.041 4.740 0.002 0.000 0.281 271 N C 0.748 176.283 175.510 0.043 0.000 1.381 271 N CA 0.531 53.626 53.050 0.075 0.000 0.903 271 N CB 0.965 39.510 38.487 0.098 0.000 1.274 271 N HN 0.583 nan 8.380 nan 0.000 0.505 272 G N 0.057 108.835 108.800 -0.038 0.000 2.194 272 G HA2 -0.223 3.738 3.960 0.002 0.000 0.236 272 G HA3 -0.223 3.738 3.960 0.002 0.000 0.236 272 G C -0.401 174.291 174.900 -0.345 0.000 0.987 272 G CA -0.493 44.471 45.100 -0.226 0.000 0.635 272 G HN 0.280 nan 8.290 nan 0.000 0.520 273 W N 0.903 122.185 121.300 -0.030 0.000 2.381 273 W HA 0.705 5.366 4.660 0.002 0.000 0.329 273 W C 1.248 177.757 176.519 -0.015 0.000 1.157 273 W CA -0.390 56.946 57.345 -0.015 0.000 1.240 273 W CB 0.793 30.239 29.460 -0.023 0.000 1.199 273 W HN 0.117 nan 8.180 nan 0.000 0.579 274 E N 0.270 120.598 120.200 0.213 0.000 2.190 274 E HA -0.031 4.320 4.350 0.002 0.000 0.191 274 E C 0.682 177.344 176.600 0.104 0.000 0.978 274 E CA 0.828 57.296 56.400 0.113 0.000 0.839 274 E CB 0.296 30.045 29.700 0.082 0.000 0.787 274 E HN 0.417 nan 8.360 nan 0.000 0.473 275 T N -1.651 112.984 114.554 0.134 0.000 2.908 275 T HA 0.766 5.117 4.350 0.002 0.000 0.290 275 T C -0.753 173.943 174.700 -0.006 0.000 1.034 275 T CA -0.981 61.148 62.100 0.049 0.000 1.010 275 T CB 2.215 71.108 68.868 0.041 0.000 1.068 275 T HN 0.012 nan 8.240 nan 0.000 0.481 276 A N 1.680 124.435 122.820 -0.109 0.000 2.429 276 A HA 0.729 5.050 4.320 0.002 0.000 0.289 276 A C -0.394 176.977 177.584 -0.355 0.000 1.043 276 A CA -0.788 51.118 52.037 -0.217 0.000 0.722 276 A CB 1.496 20.411 19.000 -0.142 0.000 1.243 276 A HN 0.834 nan 8.150 nan 0.000 0.415 277 S N 0.238 115.532 115.700 -0.678 0.000 2.568 277 S HA 0.937 5.409 4.470 0.002 0.000 0.302 277 S C -0.245 173.876 174.600 -0.799 0.000 1.082 277 S CA -0.041 57.617 58.200 -0.903 0.000 1.009 277 S CB 1.833 64.052 63.200 -1.635 0.000 1.069 277 S HN 1.939 nan 8.310 nan 0.000 0.500 278 A N 1.295 123.849 122.820 -0.443 0.000 2.566 278 A HA 0.785 5.106 4.320 0.002 0.000 0.297 278 A C -1.539 176.043 177.584 -0.003 0.000 1.059 278 A CA -0.628 51.320 52.037 -0.149 0.000 0.691 278 A CB 1.421 20.352 19.000 -0.114 0.000 1.282 278 A HN 0.764 nan 8.150 nan 0.000 0.401 279 V N 2.187 122.153 119.914 0.088 0.000 2.841 279 V HA 0.630 4.751 4.120 0.002 0.000 0.310 279 V C -1.164 174.928 176.094 -0.003 0.000 1.090 279 V CA -0.398 61.932 62.300 0.051 0.000 0.930 279 V CB 2.112 33.944 31.823 0.016 0.000 1.014 279 V HN 1.223 nan 8.190 nan 0.000 0.425 280 D N 5.516 125.906 120.400 -0.016 0.000 2.344 280 D HA 0.155 4.796 4.640 0.002 0.000 0.244 280 D C 0.878 177.176 176.300 -0.003 0.000 1.134 280 D CA -0.444 53.542 54.000 -0.023 0.000 0.930 280 D CB 0.798 41.569 40.800 -0.048 0.000 1.175 280 D HN 0.331 nan 8.370 nan 0.000 0.437 281 M N 0.812 120.433 119.600 0.036 0.000 2.476 281 M HA -0.005 4.476 4.480 0.002 0.000 0.262 281 M C 1.634 177.988 176.300 0.090 0.000 1.079 281 M CA 0.848 56.190 55.300 0.071 0.000 1.104 281 M CB -0.958 31.724 32.600 0.138 0.000 1.409 281 M HN 0.628 nan 8.290 nan 0.000 0.467 282 M N 0.605 120.244 119.600 0.065 0.000 2.132 282 M HA -0.146 4.336 4.480 0.002 0.000 0.263 282 M C 2.015 178.394 176.300 0.132 0.000 1.065 282 M CA 1.744 57.096 55.300 0.086 0.000 1.122 282 M CB -0.379 32.240 32.600 0.031 0.000 1.365 282 M HN 0.333 nan 8.290 nan 0.000 0.411 283 E N -0.222 120.030 120.200 0.085 0.000 2.051 283 E HA -0.246 4.105 4.350 0.002 0.000 0.192 283 E C 2.090 178.766 176.600 0.126 0.000 0.991 283 E CA 1.621 58.083 56.400 0.104 0.000 0.799 283 E CB -0.415 29.339 29.700 0.090 0.000 0.748 283 E HN 0.598 nan 8.360 nan 0.000 0.449 284 L N 0.136 121.378 121.223 0.032 0.000 2.013 284 L HA -0.242 4.099 4.340 0.002 0.000 0.212 284 L C 2.487 179.445 176.870 0.147 0.000 1.073 284 L CA 1.948 56.777 54.840 -0.018 0.000 0.753 284 L CB -0.458 41.469 42.059 -0.220 0.000 0.890 284 L HN 0.305 nan 8.230 nan 0.000 0.432 285 Y N 0.791 121.121 120.300 0.049 0.000 2.145 285 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 285 Y C 2.369 178.319 175.900 0.084 0.000 1.145 285 Y CA 2.087 60.235 58.100 0.080 0.000 1.148 285 Y CB -0.252 38.257 38.460 0.081 0.000 0.981 285 Y HN 0.333 nan 8.280 nan 0.000 0.507 286 N N 0.398 119.224 118.700 0.210 0.000 2.443 286 N HA -0.130 4.611 4.740 0.002 0.000 0.184 286 N C 1.197 176.745 175.510 0.062 0.000 1.037 286 N CA 1.250 54.370 53.050 0.116 0.000 0.896 286 N CB -0.247 38.323 38.487 0.138 0.000 0.959 286 N HN 0.479 nan 8.380 nan 0.000 0.442 287 R N -0.197 120.363 120.500 0.101 0.000 2.362 287 R HA 0.255 4.596 4.340 0.002 0.000 0.227 287 R C 0.139 176.486 176.300 0.079 0.000 0.905 287 R CA -0.252 55.918 56.100 0.117 0.000 1.067 287 R CB 0.364 30.802 30.300 0.230 0.000 1.078 287 R HN 0.108 nan 8.270 nan 0.000 0.516 288 L N 2.548 123.772 121.223 0.002 0.000 2.483 288 L HA 0.104 4.445 4.340 0.002 0.000 0.276 288 L C -1.870 174.977 176.870 -0.040 0.000 1.213 288 L CA -1.679 53.134 54.840 -0.044 0.000 0.843 288 L CB 0.042 41.995 42.059 -0.177 0.000 1.107 288 L HN -0.206 nan 8.230 nan 0.000 0.487 289 P HA 0.037 nan 4.420 nan 0.000 0.266 289 P C 0.182 177.460 177.300 -0.037 0.000 1.195 289 P CA -0.050 63.046 63.100 -0.007 0.000 0.768 289 P CB 0.459 32.170 31.700 0.019 0.000 0.838 290 R N 2.538 123.021 120.500 -0.029 0.000 2.105 290 R HA -0.173 4.168 4.340 0.002 0.000 0.239 290 R C 1.909 178.185 176.300 -0.041 0.000 1.135 290 R CA 1.850 57.928 56.100 -0.037 0.000 0.967 290 R CB -0.886 29.402 30.300 -0.020 0.000 0.861 290 R HN 0.536 nan 8.270 nan 0.000 0.442 291 A N 1.078 123.882 122.820 -0.028 0.000 1.969 291 A HA -0.133 4.188 4.320 0.002 0.000 0.218 291 A C 1.940 179.499 177.584 -0.042 0.000 1.169 291 A CA 1.032 53.053 52.037 -0.027 0.000 0.635 291 A CB -0.128 18.866 19.000 -0.011 0.000 0.810 291 A HN 0.121 nan 8.150 nan 0.000 0.445 292 E N -0.021 120.154 120.200 -0.043 0.000 2.072 292 E HA -0.098 4.253 4.350 0.002 0.000 0.191 292 E C 2.233 178.751 176.600 -0.137 0.000 0.985 292 E CA 1.284 57.644 56.400 -0.066 0.000 0.801 292 E CB -0.452 29.234 29.700 -0.024 0.000 0.750 292 E HN 0.379 nan 8.360 nan 0.000 0.452 293 V N 1.700 121.530 119.914 -0.141 0.000 2.343 293 V HA -0.262 3.859 4.120 0.002 0.000 0.247 293 V C 2.597 178.632 176.094 -0.100 0.000 1.051 293 V CA 2.060 64.258 62.300 -0.169 0.000 1.036 293 V CB -0.863 30.846 31.823 -0.189 0.000 0.654 293 V HN 0.319 nan 8.190 nan 0.000 0.451 294 S N 0.502 116.158 115.700 -0.074 0.000 2.383 294 S HA -0.244 4.228 4.470 0.002 0.000 0.227 294 S C 2.108 176.666 174.600 -0.070 0.000 1.026 294 S CA 1.471 59.641 58.200 -0.050 0.000 0.981 294 S CB -0.512 62.669 63.200 -0.032 0.000 0.818 294 S HN 0.568 nan 8.310 nan 0.000 0.472 295 R N 0.639 121.081 120.500 -0.097 0.000 2.073 295 R HA -0.040 4.301 4.340 0.002 0.000 0.234 295 R C 2.084 178.268 176.300 -0.193 0.000 1.134 295 R CA 1.664 57.687 56.100 -0.128 0.000 0.952 295 R CB -0.383 29.843 30.300 -0.123 0.000 0.850 295 R HN 0.381 nan 8.270 nan 0.000 0.433 296 I N 1.575 122.004 120.570 -0.235 0.000 2.163 296 I HA -0.243 3.929 4.170 0.002 0.000 0.243 296 I C 2.014 178.050 176.117 -0.136 0.000 1.085 296 I CA 1.613 62.749 61.300 -0.273 0.000 1.347 296 I CB -1.182 36.678 38.000 -0.232 0.000 1.044 296 I HN 0.306 nan 8.210 nan 0.000 0.408 297 E N 0.479 120.650 120.200 -0.049 0.000 2.204 297 E HA -0.163 4.188 4.350 0.002 0.000 0.194 297 E C 2.163 178.764 176.600 0.002 0.000 0.989 297 E CA 1.416 57.822 56.400 0.011 0.000 0.824 297 E CB -0.012 29.708 29.700 0.033 0.000 0.756 297 E HN 0.532 nan 8.360 nan 0.000 0.477 298 S N 0.175 115.848 115.700 -0.044 0.000 2.489 298 S HA -0.000 4.471 4.470 0.002 0.000 0.228 298 S C 1.933 176.494 174.600 -0.066 0.000 0.995 298 S CA 0.177 58.355 58.200 -0.036 0.000 0.934 298 S CB -0.167 63.002 63.200 -0.052 0.000 0.771 298 S HN 0.156 nan 8.310 nan 0.000 0.522 299 L N 0.534 121.669 121.223 -0.147 0.000 2.027 299 L HA 0.182 4.523 4.340 0.002 0.000 0.206 299 L C 0.750 177.576 176.870 -0.073 0.000 1.074 299 L CA 1.057 55.772 54.840 -0.209 0.000 0.745 299 L CB -0.274 41.462 42.059 -0.540 0.000 0.898 299 L HN 0.391 nan 8.230 nan 0.000 0.433 300 E N -1.047 119.161 120.200 0.012 0.000 2.331 300 E HA 0.238 4.589 4.350 0.002 0.000 0.275 300 E C -1.523 175.168 176.600 0.152 0.000 0.895 300 E CA -0.711 55.758 56.400 0.116 0.000 0.753 300 E CB 2.428 32.239 29.700 0.185 0.000 1.216 300 E HN -0.094 nan 8.360 nan 0.000 0.434 301 F N 3.103 123.081 119.950 0.047 0.000 2.467 301 F HA 0.339 4.867 4.527 0.002 0.000 0.362 301 F C -1.046 174.790 175.800 0.060 0.000 1.090 301 F CA -0.490 57.537 58.000 0.044 0.000 1.202 301 F CB 0.384 39.403 39.000 0.031 0.000 1.113 301 F HN 0.283 nan 8.300 nan 0.000 0.541 302 L N 6.503 127.254 121.223 -0.787 0.000 2.365 302 L HA 0.368 4.709 4.340 0.002 0.000 0.273 302 L C -0.206 176.015 176.870 -1.082 0.000 1.000 302 L CA -0.293 54.141 54.840 -0.677 0.000 0.819 302 L CB 1.496 43.392 42.059 -0.271 0.000 1.284 302 L HN 0.786 nan 8.230 nan 0.000 0.418 303 D N 1.477 121.478 120.400 -0.666 0.000 2.845 303 D HA 0.080 4.721 4.640 0.002 0.000 0.272 303 D C -0.363 175.855 176.300 -0.137 0.000 1.275 303 D CA 0.329 54.106 54.000 -0.372 0.000 1.029 303 D CB -0.132 40.670 40.800 0.003 0.000 1.131 303 D HN 0.457 nan 8.370 nan 0.000 0.423 304 E N -0.244 119.910 120.200 -0.076 0.000 2.216 304 E HA 0.270 4.621 4.350 0.002 0.000 0.279 304 E C 0.465 177.029 176.600 -0.060 0.000 0.997 304 E CA -0.409 55.967 56.400 -0.040 0.000 0.817 304 E CB 1.558 31.253 29.700 -0.009 0.000 1.096 304 E HN 0.060 nan 8.360 nan 0.000 0.393 305 M N 1.672 121.243 119.600 -0.048 0.000 2.556 305 M HA 0.032 4.513 4.480 0.002 0.000 0.245 305 M C 0.909 177.174 176.300 -0.059 0.000 1.128 305 M CA 0.765 56.032 55.300 -0.055 0.000 1.069 305 M CB -0.513 32.067 32.600 -0.034 0.000 1.469 305 M HN 0.482 nan 8.290 nan 0.000 0.494 306 E N 0.957 121.128 120.200 -0.049 0.000 2.077 306 E HA -0.136 4.215 4.350 0.002 0.000 0.193 306 E C 2.046 178.588 176.600 -0.098 0.000 0.989 306 E CA 1.015 57.377 56.400 -0.062 0.000 0.800 306 E CB -0.192 29.484 29.700 -0.041 0.000 0.746 306 E HN 0.357 nan 8.360 nan 0.000 0.452 307 L N 0.396 121.576 121.223 -0.072 0.000 2.056 307 L HA -0.128 4.213 4.340 0.002 0.000 0.207 307 L C 2.226 179.039 176.870 -0.096 0.000 1.078 307 L CA 0.802 55.598 54.840 -0.074 0.000 0.749 307 L CB -0.144 41.917 42.059 0.003 0.000 0.901 307 L HN 0.248 nan 8.230 nan 0.000 0.433 308 L N 0.646 121.818 121.223 -0.085 0.000 1.989 308 L HA -0.276 4.066 4.340 0.002 0.000 0.211 308 L C 2.439 179.233 176.870 -0.126 0.000 1.071 308 L CA 2.351 57.126 54.840 -0.109 0.000 0.749 308 L CB -0.608 41.365 42.059 -0.143 0.000 0.890 308 L HN 0.330 nan 8.230 nan 0.000 0.431 309 E N -1.056 119.072 120.200 -0.121 0.000 2.058 309 E HA -0.311 4.040 4.350 0.002 0.000 0.194 309 E C 2.213 178.738 176.600 -0.126 0.000 0.997 309 E CA 1.659 57.996 56.400 -0.104 0.000 0.801 309 E CB -0.244 29.408 29.700 -0.080 0.000 0.746 309 E HN 0.541 nan 8.360 nan 0.000 0.450 310 Q N -0.394 119.264 119.800 -0.235 0.000 2.016 310 Q HA -0.067 4.274 4.340 0.002 0.000 0.200 310 Q C 1.995 177.813 176.000 -0.303 0.000 0.978 310 Q CA 1.176 56.711 55.803 -0.447 0.000 0.833 310 Q CB -0.460 27.678 28.738 -1.000 0.000 0.895 310 Q HN 0.328 nan 8.270 nan 0.000 0.427 311 L N -0.290 120.814 121.223 -0.198 0.000 2.012 311 L HA -0.176 4.166 4.340 0.002 0.000 0.210 311 L C 2.105 179.120 176.870 0.242 0.000 1.073 311 L CA 1.794 56.725 54.840 0.152 0.000 0.748 311 L CB -0.834 41.326 42.059 0.168 0.000 0.891 311 L HN 0.376 nan 8.230 nan 0.000 0.431 312 M N -1.364 118.291 119.600 0.091 0.000 2.229 312 M HA -0.121 4.360 4.480 0.002 0.000 0.264 312 M C 1.912 178.262 176.300 0.084 0.000 1.063 312 M CA 1.126 56.478 55.300 0.087 0.000 1.114 312 M CB -0.785 31.797 32.600 -0.029 0.000 1.387 312 M HN 0.198 nan 8.290 nan 0.000 0.420 313 R N -0.563 119.955 120.500 0.029 0.000 2.323 313 R HA -0.037 4.304 4.340 0.002 0.000 0.198 313 R C 0.455 176.614 176.300 -0.234 0.000 0.988 313 R CA 0.721 56.770 56.100 -0.086 0.000 1.041 313 R CB -0.519 29.696 30.300 -0.141 0.000 0.926 313 R HN 0.526 nan 8.270 nan 0.000 0.476 314 H N -1.724 117.324 119.070 -0.036 0.000 2.592 314 H HA 0.242 4.799 4.556 0.002 0.000 0.279 314 H C -0.799 174.252 175.328 -0.461 0.000 1.089 314 H CA 0.017 55.967 56.048 -0.163 0.000 1.150 314 H CB 0.246 29.963 29.762 -0.076 0.000 1.575 314 H HN -0.003 nan 8.280 nan 0.000 0.547 315 Y N -0.323 119.948 120.300 -0.047 0.000 2.536 315 Y HA 0.466 5.017 4.550 0.002 0.000 0.347 315 Y C -0.038 175.729 175.900 -0.222 0.000 1.000 315 Y CA -1.408 56.567 58.100 -0.208 0.000 1.051 315 Y CB 1.541 39.864 38.460 -0.228 0.000 1.259 315 Y HN 0.162 nan 8.280 nan 0.000 0.468 316 C N 1.250 120.438 119.300 -0.185 0.000 2.994 316 C HA 0.869 5.330 4.460 0.002 0.000 0.304 316 C C -1.585 173.352 174.990 -0.089 0.000 1.273 316 C CA -1.151 57.802 59.018 -0.109 0.000 1.537 316 C CB 1.085 28.766 27.740 -0.098 0.000 2.001 316 C HN 0.826 nan 8.230 nan 0.000 0.471 317 L N 2.356 123.620 121.223 0.067 0.000 2.319 317 L HA 0.769 5.110 4.340 0.002 0.000 0.281 317 L C -0.449 176.594 176.870 0.288 0.000 1.005 317 L CA 0.024 54.980 54.840 0.194 0.000 0.828 317 L CB 0.707 42.867 42.059 0.169 0.000 1.227 317 L HN 1.069 nan 8.230 nan 0.000 0.415 318 C N 3.785 123.249 119.300 0.272 0.000 2.493 318 C HA 0.863 5.324 4.460 0.002 0.000 0.326 318 C C -1.047 174.181 174.990 0.397 0.000 1.200 318 C CA -0.874 58.285 59.018 0.234 0.000 1.739 318 C CB 0.635 28.398 27.740 0.038 0.000 2.300 318 C HN 0.972 nan 8.230 nan 0.000 0.500 319 W N 0.597 121.891 121.300 -0.010 0.000 3.274 319 W HA 0.764 5.425 4.660 0.002 0.000 0.327 319 W C -0.876 175.611 176.519 -0.054 0.000 1.172 319 W CA -0.765 56.561 57.345 -0.032 0.000 1.217 319 W CB 0.774 30.232 29.460 -0.003 0.000 1.376 319 W HN 0.906 nan 8.180 nan 0.000 0.507 320 A N 2.403 125.196 122.820 -0.045 0.000 2.413 320 A HA 0.948 5.269 4.320 0.002 0.000 0.307 320 A C -0.421 177.213 177.584 0.082 0.000 1.087 320 A CA -0.389 51.573 52.037 -0.124 0.000 0.750 320 A CB 1.734 20.472 19.000 -0.436 0.000 1.296 320 A HN 1.109 nan 8.150 nan 0.000 0.423 321 T N -0.940 113.796 114.554 0.304 0.000 2.896 321 T HA 0.812 5.163 4.350 0.002 0.000 0.297 321 T C -0.914 174.079 174.700 0.488 0.000 1.108 321 T CA -0.757 61.607 62.100 0.440 0.000 1.004 321 T CB 1.735 70.787 68.868 0.307 0.000 1.159 321 T HN 1.104 nan 8.240 nan 0.000 0.499 322 K N -0.185 120.445 120.400 0.384 0.000 2.527 322 K HA 0.622 4.943 4.320 0.002 0.000 0.260 322 K C 0.577 177.248 176.600 0.118 0.000 0.937 322 K CA -0.745 55.641 56.287 0.165 0.000 0.826 322 K CB 1.255 33.734 32.500 -0.035 0.000 1.359 322 K HN 1.460 nan 8.250 nan 0.000 0.434 323 G N 0.993 109.833 108.800 0.067 0.000 2.233 323 G HA2 -0.286 3.676 3.960 0.002 0.000 0.270 323 G HA3 -0.286 3.676 3.960 0.002 0.000 0.270 323 G C 0.599 175.543 174.900 0.073 0.000 1.011 323 G CA 0.534 45.666 45.100 0.053 0.000 0.762 323 G HN 0.985 nan 8.290 nan 0.000 0.511 324 G N -0.554 108.304 108.800 0.097 0.000 3.088 324 G HA2 0.144 4.105 3.960 0.002 0.000 0.217 324 G HA3 0.144 4.105 3.960 0.002 0.000 0.217 324 G C 1.293 176.234 174.900 0.068 0.000 1.159 324 G CA 0.857 46.017 45.100 0.100 0.000 0.760 324 G HN 0.402 nan 8.290 nan 0.000 0.550 325 N N 1.670 120.402 118.700 0.054 0.000 2.149 325 N HA -0.131 4.610 4.740 0.002 0.000 0.188 325 N C 2.165 177.691 175.510 0.026 0.000 1.019 325 N CA 1.352 54.426 53.050 0.040 0.000 0.857 325 N CB -0.217 38.289 38.487 0.032 0.000 0.997 325 N HN 0.684 nan 8.380 nan 0.000 0.426 326 E N 0.914 121.126 120.200 0.020 0.000 2.150 326 E HA -0.141 4.211 4.350 0.002 0.000 0.193 326 E C 1.527 178.128 176.600 0.001 0.000 0.985 326 E CA 0.840 57.245 56.400 0.008 0.000 0.814 326 E CB -0.260 29.442 29.700 0.003 0.000 0.752 326 E HN 0.353 nan 8.360 nan 0.000 0.466 327 L N -0.114 121.111 121.223 0.003 0.000 2.477 327 L HA 0.234 4.575 4.340 0.002 0.000 0.220 327 L C 1.424 178.292 176.870 -0.002 0.000 1.106 327 L CA 0.453 55.283 54.840 -0.016 0.000 0.851 327 L CB 0.177 42.214 42.059 -0.037 0.000 0.994 327 L HN 0.388 nan 8.230 nan 0.000 0.462 328 G N 0.229 109.043 108.800 0.023 0.000 2.182 328 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 328 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 328 G C 0.765 175.704 174.900 0.065 0.000 1.042 328 G CA 0.246 45.368 45.100 0.038 0.000 0.775 328 G HN 0.262 nan 8.290 nan 0.000 0.501 329 L N -0.098 121.178 121.223 0.090 0.000 2.083 329 L HA -0.116 4.226 4.340 0.002 0.000 0.209 329 L C 3.014 179.995 176.870 0.186 0.000 1.083 329 L CA 2.252 57.184 54.840 0.153 0.000 0.752 329 L CB -0.447 41.734 42.059 0.204 0.000 0.899 329 L HN 0.663 nan 8.230 nan 0.000 0.433 330 K N 0.348 120.839 120.400 0.151 0.000 2.360 330 K HA -0.180 4.141 4.320 0.002 0.000 0.201 330 K C 1.381 178.074 176.600 0.156 0.000 1.046 330 K CA 1.380 57.757 56.287 0.149 0.000 0.945 330 K CB -0.155 32.406 32.500 0.101 0.000 0.750 330 K HN 0.409 nan 8.250 nan 0.000 0.464 331 E N 0.895 121.174 120.200 0.132 0.000 2.385 331 E HA 0.104 4.455 4.350 0.002 0.000 0.194 331 E C 0.177 176.858 176.600 0.135 0.000 1.013 331 E CA -0.201 56.267 56.400 0.112 0.000 0.866 331 E CB 0.070 29.810 29.700 0.067 0.000 0.832 331 E HN 0.295 nan 8.360 nan 0.000 0.500 332 I N 1.595 122.266 120.570 0.168 0.000 2.752 332 I HA -0.098 4.074 4.170 0.002 0.000 0.289 332 I C 0.597 176.813 176.117 0.164 0.000 1.197 332 I CA 0.867 62.243 61.300 0.126 0.000 1.432 332 I CB 0.520 38.597 38.000 0.130 0.000 1.359 332 I HN -0.054 nan 8.210 nan 0.000 0.571 333 T N 4.793 119.323 114.554 -0.040 0.000 2.812 333 T HA 0.484 4.835 4.350 0.002 0.000 0.294 333 T C -0.595 173.886 174.700 -0.365 0.000 1.159 333 T CA -0.584 61.424 62.100 -0.153 0.000 1.008 333 T CB 0.917 69.752 68.868 -0.054 0.000 1.289 333 T HN 0.360 nan 8.240 nan 0.000 0.514 334 Y N 0.000 120.075 120.300 -0.375 0.000 2.660 334 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 334 Y CA 0.000 57.916 58.100 -0.306 0.000 1.940 334 Y CB 0.000 38.286 38.460 -0.290 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758