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 2g99_1_B DATA FIRST_RESID 30 DATA SEQUENCE PVKPNYALKF TLAGHTKAVS SVKFSPNGEW LASSSADKLI KIWGAYDGKF DATA SEQUENCE EKTISGHKLG ISDVAWSSDS NLLVSASDDK TLKIWDVSSG KCLKTLKGHS DATA SEQUENCE NYVFCCNFNP QSNLIVSGSF DESVRIWDVK TGKCLKTLPA HSDPVSAVHF DATA SEQUENCE NRDGSLIVSS SYDGLCRIWD TASGQCLKTL IDDDNPPVSF VKFSPNGKYI DATA SEQUENCE LAATLDNTLK LWDYSKGKCL KTYTGHKNEK YCIFANFSVT GGKWIVSGSE DATA SEQUENCE DNLVYIWNLQ TKEIVQKLQG HTDVVISTAC HPTENIIASA ALENDKTIKL DATA SEQUENCE WKSD 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.441 177.300 0.234 0.000 1.155 30 P CA 0.000 63.189 63.100 0.148 0.000 0.800 30 P CB 0.000 31.798 31.700 0.163 0.000 0.726 31 V N 1.478 121.499 119.914 0.178 0.000 2.332 31 V HA -0.134 3.994 4.120 0.013 0.000 0.248 31 V C 0.993 177.260 176.094 0.289 0.000 1.055 31 V CA 1.687 64.111 62.300 0.207 0.000 1.038 31 V CB -0.548 31.346 31.823 0.118 0.000 0.651 31 V HN 0.530 nan 8.190 nan 0.000 0.450 32 K N 0.025 120.524 120.400 0.165 0.000 2.464 32 K HA 0.446 4.774 4.320 0.013 0.000 0.253 32 K C -2.733 173.833 176.600 -0.058 0.000 0.933 32 K CA -1.675 54.601 56.287 -0.018 0.000 0.801 32 K CB 2.625 35.080 32.500 -0.075 0.000 1.271 32 K HN 0.043 nan 8.250 nan 0.000 0.430 33 P HA 0.196 nan 4.420 nan 0.000 0.278 33 P C -1.083 176.124 177.300 -0.154 0.000 1.266 33 P CA -0.571 62.434 63.100 -0.159 0.000 0.807 33 P CB 0.535 32.082 31.700 -0.255 0.000 1.094 34 N N -0.901 117.706 118.700 -0.156 0.000 2.703 34 N HA 0.131 4.879 4.740 0.013 0.000 0.283 34 N C -1.114 174.340 175.510 -0.094 0.000 1.851 34 N CA -0.654 52.333 53.050 -0.105 0.000 0.826 34 N CB -0.937 37.501 38.487 -0.081 0.000 1.239 34 N HN 0.172 nan 8.380 nan 0.000 0.495 35 Y N 1.122 121.382 120.300 -0.068 0.000 2.610 35 Y HA 0.359 4.918 4.550 0.015 0.000 0.332 35 Y C 0.941 176.908 175.900 0.112 0.000 1.201 35 Y CA 0.237 58.352 58.100 0.025 0.000 1.465 35 Y CB 0.694 39.134 38.460 -0.034 0.000 1.283 35 Y HN 0.525 nan 8.280 nan 0.000 0.563 36 A N 3.630 126.643 122.820 0.322 0.000 2.435 36 A HA 0.583 4.911 4.320 0.013 0.000 0.304 36 A C -1.516 176.220 177.584 0.254 0.000 1.064 36 A CA -0.921 51.278 52.037 0.269 0.000 0.727 36 A CB 1.099 20.145 19.000 0.077 0.000 1.284 36 A HN 0.673 nan 8.150 nan 0.000 0.415 37 L N 1.448 122.701 121.223 0.050 0.000 2.499 37 L HA 0.279 4.626 4.340 0.013 0.000 0.273 37 L C 0.832 177.477 176.870 -0.376 0.000 1.195 37 L CA 0.832 55.375 54.840 -0.495 0.000 0.882 37 L CB 0.255 41.884 42.059 -0.718 0.000 1.133 37 L HN 0.755 nan 8.230 nan 0.000 0.483 38 K N 4.294 124.428 120.400 -0.444 0.000 2.380 38 K HA 0.312 4.640 4.320 0.013 0.000 0.200 38 K C -0.498 175.484 176.600 -1.030 0.000 1.201 38 K CA 0.681 56.588 56.287 -0.633 0.000 0.916 38 K CB 0.456 32.684 32.500 -0.454 0.000 1.187 38 K HN 0.469 nan 8.250 nan 0.000 0.498 39 F N -0.072 119.745 119.950 -0.222 0.000 2.645 39 F HA 0.342 4.876 4.527 0.012 0.000 0.310 39 F C -0.435 175.205 175.800 -0.267 0.000 1.102 39 F CA -0.900 56.989 58.000 -0.184 0.000 0.952 39 F CB 2.227 41.168 39.000 -0.098 0.000 1.326 39 F HN -0.407 nan 8.300 nan 0.000 0.456 40 T N 3.251 117.796 114.554 -0.015 0.000 2.840 40 T HA 0.595 4.953 4.350 0.013 0.000 0.287 40 T C -0.927 173.720 174.700 -0.088 0.000 0.991 40 T CA -0.577 61.452 62.100 -0.119 0.000 0.964 40 T CB 0.827 69.612 68.868 -0.137 0.000 0.954 40 T HN 0.352 nan 8.240 nan 0.000 0.438 41 L N 2.845 123.943 121.223 -0.208 0.000 2.280 41 L HA 0.805 5.153 4.340 0.013 0.000 0.287 41 L C 0.335 177.056 176.870 -0.248 0.000 1.023 41 L CA -1.004 53.629 54.840 -0.345 0.000 0.819 41 L CB 1.013 42.480 42.059 -0.987 0.000 1.212 41 L HN 0.636 nan 8.230 nan 0.000 0.420 42 A N 1.901 124.705 122.820 -0.026 0.000 2.320 42 A HA 0.914 5.242 4.320 0.013 0.000 0.334 42 A C 0.685 178.373 177.584 0.174 0.000 1.147 42 A CA 0.391 52.460 52.037 0.052 0.000 0.820 42 A CB 1.580 20.598 19.000 0.031 0.000 1.218 42 A HN 0.898 nan 8.150 nan 0.000 0.482 43 G N -0.170 108.706 108.800 0.126 0.000 3.914 43 G HA2 0.033 4.001 3.960 0.013 0.000 0.187 43 G HA3 0.033 4.001 3.960 0.013 0.000 0.187 43 G C 0.123 175.001 174.900 -0.037 0.000 0.927 43 G CA -0.353 44.758 45.100 0.018 0.000 0.893 43 G HN 0.743 nan 8.290 nan 0.000 0.354 44 H N 1.678 120.827 119.070 0.131 0.000 2.790 44 H HA 0.328 4.892 4.556 0.013 0.000 0.358 44 H C 1.519 176.865 175.328 0.030 0.000 1.103 44 H CA 1.363 57.456 56.048 0.075 0.000 1.426 44 H CB 1.631 31.444 29.762 0.086 0.000 1.424 44 H HN 0.323 nan 8.280 nan 0.000 0.599 45 T N -0.288 114.356 114.554 0.149 0.000 3.069 45 T HA 0.258 4.616 4.350 0.013 0.000 0.252 45 T C 0.591 175.325 174.700 0.056 0.000 1.053 45 T CA -0.056 62.087 62.100 0.073 0.000 0.964 45 T CB 0.734 69.626 68.868 0.040 0.000 1.005 45 T HN 0.366 nan 8.240 nan 0.000 0.532 46 K N -0.053 120.384 120.400 0.063 0.000 2.367 46 K HA 0.728 5.056 4.320 0.013 0.000 0.272 46 K C -0.858 175.736 176.600 -0.009 0.000 1.046 46 K CA -1.101 55.196 56.287 0.018 0.000 0.895 46 K CB 1.813 34.314 32.500 0.001 0.000 1.512 46 K HN 0.099 nan 8.250 nan 0.000 0.433 47 A N 1.093 123.890 122.820 -0.038 0.000 2.531 47 A HA 0.200 4.528 4.320 0.013 0.000 0.236 47 A C 0.037 177.545 177.584 -0.126 0.000 1.062 47 A CA -0.061 51.932 52.037 -0.072 0.000 0.760 47 A CB -0.125 18.831 19.000 -0.074 0.000 0.995 47 A HN 0.316 nan 8.150 nan 0.000 0.501 48 V N 2.864 122.688 119.914 -0.150 0.000 2.607 48 V HA 0.283 4.411 4.120 0.013 0.000 0.289 48 V C 1.379 177.374 176.094 -0.165 0.000 1.053 48 V CA 0.637 62.800 62.300 -0.228 0.000 0.996 48 V CB 1.363 33.081 31.823 -0.176 0.000 0.995 48 V HN 1.194 nan 8.190 nan 0.000 0.476 49 S N 1.352 116.954 115.700 -0.164 0.000 2.545 49 S HA 0.217 4.694 4.470 0.013 0.000 0.232 49 S C 0.598 175.187 174.600 -0.018 0.000 1.070 49 S CA 0.362 58.516 58.200 -0.078 0.000 0.923 49 S CB 0.351 63.496 63.200 -0.091 0.000 0.806 49 S HN 1.102 nan 8.310 nan 0.000 0.506 50 S N 0.401 116.029 115.700 -0.120 0.000 2.552 50 S HA 0.666 5.144 4.470 0.013 0.000 0.272 50 S C -1.182 173.264 174.600 -0.256 0.000 1.150 50 S CA -0.386 57.648 58.200 -0.277 0.000 0.849 50 S CB 1.439 64.466 63.200 -0.288 0.000 1.113 50 S HN 1.178 nan 8.310 nan 0.000 0.458 51 V N -0.671 119.035 119.914 -0.345 0.000 2.709 51 V HA 0.928 5.056 4.120 0.013 0.000 0.308 51 V C -1.364 174.600 176.094 -0.216 0.000 1.062 51 V CA -0.746 61.421 62.300 -0.222 0.000 0.901 51 V CB 1.787 33.475 31.823 -0.225 0.000 1.003 51 V HN 0.984 nan 8.190 nan 0.000 0.425 52 K N 3.607 123.970 120.400 -0.061 0.000 2.513 52 K HA 0.554 4.882 4.320 0.013 0.000 0.251 52 K C -1.511 175.228 176.600 0.232 0.000 0.939 52 K CA -0.226 56.135 56.287 0.124 0.000 0.793 52 K CB 2.562 35.253 32.500 0.319 0.000 1.241 52 K HN 0.730 nan 8.250 nan 0.000 0.431 53 F N 1.496 121.550 119.950 0.173 0.000 2.396 53 F HA 0.111 4.648 4.527 0.015 0.000 0.343 53 F C 1.488 177.058 175.800 -0.384 0.000 1.104 53 F CA -0.110 57.875 58.000 -0.025 0.000 1.161 53 F CB 1.077 39.995 39.000 -0.136 0.000 1.146 53 F HN 0.430 nan 8.300 nan 0.000 0.522 54 S N 2.931 118.219 115.700 -0.686 0.000 2.568 54 S HA 0.114 4.591 4.470 0.013 0.000 0.282 54 S C -2.007 172.248 174.600 -0.574 0.000 1.338 54 S CA -1.049 56.277 58.200 -1.457 0.000 1.045 54 S CB 1.015 63.285 63.200 -1.551 0.000 0.873 54 S HN 0.401 nan 8.310 nan 0.000 0.516 55 P HA -0.142 nan 4.420 nan 0.000 0.217 55 P C 0.925 178.120 177.300 -0.175 0.000 1.148 55 P CA 1.374 64.371 63.100 -0.172 0.000 0.828 55 P CB -0.207 31.451 31.700 -0.070 0.000 0.783 56 N N -1.339 117.245 118.700 -0.193 0.000 2.461 56 N HA 0.045 4.793 4.740 0.013 0.000 0.188 56 N C 1.267 176.694 175.510 -0.138 0.000 1.134 56 N CA 0.891 53.864 53.050 -0.129 0.000 0.878 56 N CB -1.260 37.175 38.487 -0.085 0.000 0.972 56 N HN 0.146 nan 8.380 nan 0.000 0.456 57 G N 0.271 108.918 108.800 -0.255 0.000 2.189 57 G HA2 -0.431 3.536 3.960 0.013 0.000 0.267 57 G HA3 -0.431 3.536 3.960 0.013 0.000 0.267 57 G C 0.704 175.529 174.900 -0.126 0.000 0.975 57 G CA 0.649 45.575 45.100 -0.290 0.000 0.644 57 G HN 0.574 nan 8.290 nan 0.000 0.537 58 E N -1.243 118.802 120.200 -0.257 0.000 2.230 58 E HA 0.182 4.539 4.350 0.013 0.000 0.192 58 E C 0.714 176.859 176.600 -0.758 0.000 0.987 58 E CA 0.227 56.313 56.400 -0.523 0.000 0.841 58 E CB 0.143 29.391 29.700 -0.754 0.000 0.783 58 E HN 0.686 nan 8.360 nan 0.000 0.481 59 W N -0.213 121.044 121.300 -0.073 0.000 2.975 59 W HA 0.507 5.175 4.660 0.014 0.000 0.342 59 W C -1.200 175.395 176.519 0.126 0.000 1.168 59 W CA -1.167 56.201 57.345 0.039 0.000 1.141 59 W CB 1.017 30.534 29.460 0.095 0.000 1.445 59 W HN -0.194 nan 8.180 nan 0.000 0.560 60 L N 2.299 123.838 121.223 0.526 0.000 2.381 60 L HA 0.873 5.221 4.340 0.013 0.000 0.274 60 L C -0.597 176.579 176.870 0.509 0.000 0.988 60 L CA -0.622 54.389 54.840 0.285 0.000 0.824 60 L CB 1.185 43.240 42.059 -0.007 0.000 1.263 60 L HN 0.514 nan 8.230 nan 0.000 0.410 61 A N 3.174 126.284 122.820 0.484 0.000 2.325 61 A HA 0.891 5.219 4.320 0.013 0.000 0.333 61 A C -0.621 177.082 177.584 0.197 0.000 1.155 61 A CA -0.052 52.165 52.037 0.300 0.000 0.814 61 A CB 1.169 20.169 19.000 0.000 0.000 1.206 61 A HN 0.864 nan 8.150 nan 0.000 0.482 62 S N 0.688 116.532 115.700 0.240 0.000 2.536 62 S HA 0.818 5.295 4.470 0.013 0.000 0.287 62 S C -0.405 174.273 174.600 0.130 0.000 1.101 62 S CA -0.053 58.276 58.200 0.214 0.000 0.950 62 S CB 1.515 64.994 63.200 0.465 0.000 1.056 62 S HN 1.693 nan 8.310 nan 0.000 0.481 63 S N 0.945 116.618 115.700 -0.044 0.000 2.600 63 S HA 0.906 5.384 4.470 0.013 0.000 0.300 63 S C -0.423 174.007 174.600 -0.282 0.000 1.087 63 S CA -0.657 57.477 58.200 -0.109 0.000 0.965 63 S CB 1.615 64.762 63.200 -0.090 0.000 1.089 63 S HN 1.306 nan 8.310 nan 0.000 0.496 64 S N -0.375 115.163 115.700 -0.269 0.000 2.625 64 S HA 0.664 5.142 4.470 0.013 0.000 0.271 64 S C 0.598 175.108 174.600 -0.149 0.000 1.161 64 S CA -0.164 57.848 58.200 -0.314 0.000 0.820 64 S CB 0.909 63.747 63.200 -0.604 0.000 1.137 64 S HN 1.501 nan 8.310 nan 0.000 0.470 65 A N 1.069 123.818 122.820 -0.119 0.000 2.172 65 A HA 0.039 4.366 4.320 0.013 0.000 0.216 65 A C 1.151 178.712 177.584 -0.038 0.000 1.154 65 A CA 1.694 53.686 52.037 -0.074 0.000 0.701 65 A CB -0.868 18.095 19.000 -0.061 0.000 0.789 65 A HN 0.876 nan 8.150 nan 0.000 0.465 66 D N -0.991 119.399 120.400 -0.016 0.000 2.352 66 D HA -0.021 4.626 4.640 0.013 0.000 0.232 66 D C 0.563 176.887 176.300 0.041 0.000 1.055 66 D CA 0.419 54.437 54.000 0.030 0.000 0.891 66 D CB -0.483 40.367 40.800 0.084 0.000 0.897 66 D HN 0.496 nan 8.370 nan 0.000 0.529 67 K N -1.543 118.872 120.400 0.024 0.000 3.500 67 K HA -0.165 4.163 4.320 0.013 0.000 0.313 67 K C -0.297 176.344 176.600 0.069 0.000 1.338 67 K CA 0.663 56.983 56.287 0.055 0.000 0.963 67 K CB -1.924 30.620 32.500 0.073 0.000 1.267 67 K HN 0.309 nan 8.250 nan 0.000 0.448 68 L N 0.812 122.074 121.223 0.065 0.000 2.322 68 L HA 0.647 4.995 4.340 0.013 0.000 0.269 68 L C 0.207 177.115 176.870 0.064 0.000 1.012 68 L CA -1.265 53.606 54.840 0.052 0.000 0.815 68 L CB 1.466 43.577 42.059 0.087 0.000 1.295 68 L HN -0.025 nan 8.230 nan 0.000 0.438 69 I N 1.339 121.867 120.570 -0.071 0.000 2.465 69 I HA 0.382 4.560 4.170 0.013 0.000 0.291 69 I C -0.560 175.488 176.117 -0.114 0.000 1.014 69 I CA -0.542 60.692 61.300 -0.110 0.000 1.093 69 I CB 1.904 39.677 38.000 -0.377 0.000 1.267 69 I HN 0.495 nan 8.210 nan 0.000 0.431 70 K N 6.275 126.675 120.400 0.001 0.000 2.316 70 K HA 0.648 4.975 4.320 0.013 0.000 0.251 70 K C -1.235 175.190 176.600 -0.291 0.000 0.934 70 K CA -0.848 55.316 56.287 -0.205 0.000 0.802 70 K CB 2.655 35.016 32.500 -0.232 0.000 1.171 70 K HN 0.321 nan 8.250 nan 0.000 0.426 71 I N 2.100 122.304 120.570 -0.611 0.000 2.441 71 I HA 0.425 4.602 4.170 0.013 0.000 0.295 71 I C -0.907 174.858 176.117 -0.586 0.000 0.994 71 I CA -0.799 60.251 61.300 -0.417 0.000 1.144 71 I CB 0.841 38.544 38.000 -0.495 0.000 1.314 71 I HN 0.593 nan 8.210 nan 0.000 0.445 72 W N 2.790 124.144 121.300 0.090 0.000 2.962 72 W HA 0.669 5.337 4.660 0.013 0.000 0.341 72 W C 0.407 177.138 176.519 0.353 0.000 1.155 72 W CA -1.112 56.325 57.345 0.152 0.000 1.165 72 W CB 0.924 30.455 29.460 0.119 0.000 1.435 72 W HN 0.637 nan 8.180 nan 0.000 0.546 73 G N 0.501 109.599 108.800 0.497 0.000 2.361 73 G HA2 0.411 4.379 3.960 0.013 0.000 0.260 73 G HA3 0.411 4.379 3.960 0.013 0.000 0.260 73 G C 0.707 175.698 174.900 0.151 0.000 1.261 73 G CA 0.107 45.374 45.100 0.279 0.000 0.897 73 G HN 0.808 nan 8.290 nan 0.000 0.499 74 A N 2.500 125.326 122.820 0.010 0.000 2.067 74 A HA 0.028 4.355 4.320 0.013 0.000 0.219 74 A C 1.650 179.099 177.584 -0.225 0.000 1.158 74 A CA 1.057 53.080 52.037 -0.025 0.000 0.661 74 A CB -0.229 18.706 19.000 -0.109 0.000 0.801 74 A HN 0.777 nan 8.150 nan 0.000 0.452 75 Y N -0.222 120.092 120.300 0.024 0.000 2.441 75 Y HA 0.053 4.609 4.550 0.011 0.000 0.288 75 Y C 1.606 177.445 175.900 -0.102 0.000 1.118 75 Y CA 0.737 58.822 58.100 -0.025 0.000 1.215 75 Y CB 0.219 38.637 38.460 -0.070 0.000 1.118 75 Y HN 0.511 nan 8.280 nan 0.000 0.547 76 D N -2.388 117.922 120.400 -0.149 0.000 2.469 76 D HA 0.211 4.859 4.640 0.013 0.000 0.213 76 D C 1.621 177.319 176.300 -1.004 0.000 1.135 76 D CA 0.512 54.105 54.000 -0.679 0.000 0.834 76 D CB 0.222 40.847 40.800 -0.291 0.000 1.009 76 D HN 0.186 nan 8.370 nan 0.000 0.507 77 G N 1.115 109.662 108.800 -0.421 0.000 2.168 77 G HA2 -0.387 3.580 3.960 0.013 0.000 0.257 77 G HA3 -0.387 3.580 3.960 0.013 0.000 0.257 77 G C 0.199 175.151 174.900 0.088 0.000 0.997 77 G CA 0.344 45.343 45.100 -0.169 0.000 0.708 77 G HN 0.570 nan 8.290 nan 0.000 0.520 78 K N 0.132 120.577 120.400 0.076 0.000 2.412 78 K HA 0.332 4.659 4.320 0.013 0.000 0.284 78 K C 0.413 177.199 176.600 0.310 0.000 1.046 78 K CA -0.858 55.538 56.287 0.182 0.000 0.999 78 K CB 0.004 32.568 32.500 0.106 0.000 0.941 78 K HN 0.128 nan 8.250 nan 0.000 0.474 79 F N 4.009 124.069 119.950 0.184 0.000 2.608 79 F HA -0.058 4.476 4.527 0.013 0.000 0.380 79 F C 1.020 176.741 175.800 -0.132 0.000 1.083 79 F CA 0.471 58.407 58.000 -0.105 0.000 1.266 79 F CB 0.920 39.780 39.000 -0.234 0.000 1.076 79 F HN 0.774 nan 8.300 nan 0.000 0.574 80 E N 4.114 123.664 120.200 -1.082 0.000 2.207 80 E HA 0.180 4.537 4.350 0.013 0.000 0.197 80 E C -0.652 175.246 176.600 -1.169 0.000 0.914 80 E CA 0.791 56.701 56.400 -0.817 0.000 0.914 80 E CB 0.243 29.610 29.700 -0.556 0.000 0.893 80 E HN 0.671 nan 8.360 nan 0.000 0.479 81 K N -2.286 117.163 120.400 -1.584 0.000 2.735 81 K HA 0.436 4.764 4.320 0.013 0.000 0.295 81 K C -1.444 174.750 176.600 -0.676 0.000 1.052 81 K CA -0.865 54.820 56.287 -1.004 0.000 0.853 81 K CB 1.212 33.379 32.500 -0.554 0.000 1.535 81 K HN -0.136 nan 8.250 nan 0.000 0.383 82 T N 1.407 115.817 114.554 -0.240 0.000 2.807 82 T HA 0.536 4.894 4.350 0.013 0.000 0.279 82 T C -0.558 174.003 174.700 -0.232 0.000 0.993 82 T CA -0.689 61.319 62.100 -0.153 0.000 0.970 82 T CB 0.539 69.398 68.868 -0.016 0.000 0.950 82 T HN 0.406 nan 8.240 nan 0.000 0.441 83 I N 3.347 123.724 120.570 -0.321 0.000 2.362 83 I HA 0.469 4.646 4.170 0.013 0.000 0.289 83 I C 0.317 176.155 176.117 -0.466 0.000 0.994 83 I CA -0.596 60.427 61.300 -0.461 0.000 1.158 83 I CB 1.576 39.130 38.000 -0.743 0.000 1.315 83 I HN 0.660 nan 8.210 nan 0.000 0.451 84 S N 3.194 118.712 115.700 -0.304 0.000 2.599 84 S HA 0.935 5.412 4.470 0.013 0.000 0.294 84 S C 0.150 174.806 174.600 0.094 0.000 1.094 84 S CA 0.023 58.148 58.200 -0.125 0.000 0.931 84 S CB 2.478 65.654 63.200 -0.038 0.000 1.093 84 S HN 0.953 nan 8.310 nan 0.000 0.488 85 G N 0.065 108.980 108.800 0.192 0.000 3.758 85 G HA2 0.039 4.007 3.960 0.013 0.000 0.206 85 G HA3 0.039 4.007 3.960 0.013 0.000 0.206 85 G C -0.188 174.796 174.900 0.140 0.000 0.946 85 G CA -0.532 44.715 45.100 0.246 0.000 0.885 85 G HN 0.747 nan 8.290 nan 0.000 0.392 86 H N 1.258 120.478 119.070 0.251 0.000 2.871 86 H HA 0.270 4.833 4.556 0.013 0.000 0.355 86 H C 0.998 176.379 175.328 0.088 0.000 1.092 86 H CA 0.700 56.840 56.048 0.153 0.000 1.420 86 H CB 1.437 31.290 29.762 0.152 0.000 1.400 86 H HN 0.236 nan 8.280 nan 0.000 0.604 87 K N 1.771 122.300 120.400 0.216 0.000 2.314 87 K HA 0.174 4.501 4.320 0.013 0.000 0.198 87 K C 0.360 177.019 176.600 0.098 0.000 1.045 87 K CA 0.544 56.906 56.287 0.124 0.000 0.988 87 K CB 0.596 33.154 32.500 0.097 0.000 0.783 87 K HN 0.324 nan 8.250 nan 0.000 0.484 88 L N -1.664 119.619 121.223 0.101 0.000 2.251 88 L HA 0.403 4.751 4.340 0.013 0.000 0.244 88 L C 0.445 177.317 176.870 0.003 0.000 1.095 88 L CA -1.392 53.473 54.840 0.042 0.000 0.910 88 L CB 0.949 43.027 42.059 0.033 0.000 1.516 88 L HN -0.055 nan 8.230 nan 0.000 0.429 89 G N 0.240 109.013 108.800 -0.045 0.000 2.630 89 G HA2 0.403 4.370 3.960 0.013 0.000 0.236 89 G HA3 0.403 4.370 3.960 0.013 0.000 0.236 89 G C -0.623 174.201 174.900 -0.128 0.000 1.248 89 G CA -0.222 44.832 45.100 -0.077 0.000 0.844 89 G HN 0.333 nan 8.290 nan 0.000 0.588 90 I N 0.220 120.711 120.570 -0.132 0.000 2.441 90 I HA 0.199 4.377 4.170 0.013 0.000 0.295 90 I C 0.748 176.774 176.117 -0.151 0.000 0.994 90 I CA -0.494 60.704 61.300 -0.171 0.000 1.144 90 I CB 2.265 40.186 38.000 -0.131 0.000 1.314 90 I HN 0.458 nan 8.210 nan 0.000 0.445 91 S N 2.038 117.635 115.700 -0.171 0.000 2.502 91 S HA 0.142 4.620 4.470 0.013 0.000 0.215 91 S C -0.095 174.408 174.600 -0.163 0.000 1.009 91 S CA 0.129 58.190 58.200 -0.232 0.000 0.908 91 S CB 0.084 63.024 63.200 -0.433 0.000 0.801 91 S HN 0.715 nan 8.310 nan 0.000 0.505 92 D N -0.526 119.824 120.400 -0.084 0.000 2.623 92 D HA 0.538 5.186 4.640 0.013 0.000 0.241 92 D C -1.749 174.566 176.300 0.026 0.000 1.241 92 D CA -0.270 53.749 54.000 0.031 0.000 0.788 92 D CB 2.257 43.106 40.800 0.081 0.000 1.413 92 D HN -0.058 nan 8.370 nan 0.000 0.429 93 V N 0.499 120.440 119.914 0.044 0.000 3.012 93 V HA 0.952 5.080 4.120 0.013 0.000 0.307 93 V C -1.665 174.468 176.094 0.065 0.000 1.166 93 V CA -0.078 62.235 62.300 0.021 0.000 0.974 93 V CB 1.713 33.495 31.823 -0.069 0.000 1.040 93 V HN 0.881 nan 8.190 nan 0.000 0.428 94 A N 4.381 127.259 122.820 0.097 0.000 2.549 94 A HA 0.849 5.177 4.320 0.013 0.000 0.297 94 A C -1.923 175.856 177.584 0.326 0.000 1.061 94 A CA -0.604 51.585 52.037 0.254 0.000 0.690 94 A CB 1.255 20.476 19.000 0.368 0.000 1.287 94 A HN 0.878 nan 8.150 nan 0.000 0.402 95 W N 1.409 122.913 121.300 0.341 0.000 2.381 95 W HA 0.538 5.207 4.660 0.014 0.000 0.329 95 W C 0.983 177.462 176.519 -0.068 0.000 1.157 95 W CA 0.251 57.707 57.345 0.186 0.000 1.240 95 W CB 1.511 31.043 29.460 0.120 0.000 1.199 95 W HN 0.832 nan 8.180 nan 0.000 0.579 96 S N 0.071 115.597 115.700 -0.290 0.000 2.614 96 S HA 0.163 4.641 4.470 0.013 0.000 0.265 96 S C 0.888 175.388 174.600 -0.167 0.000 1.303 96 S CA -0.524 57.191 58.200 -0.808 0.000 1.000 96 S CB 1.330 64.015 63.200 -0.859 0.000 0.935 96 S HN 0.441 nan 8.310 nan 0.000 0.551 97 S N 1.158 116.776 115.700 -0.137 0.000 2.419 97 S HA -0.109 4.368 4.470 0.013 0.000 0.233 97 S C 1.317 175.905 174.600 -0.021 0.000 1.016 97 S CA 1.390 59.572 58.200 -0.030 0.000 0.974 97 S CB -0.574 62.612 63.200 -0.022 0.000 0.786 97 S HN 0.946 nan 8.310 nan 0.000 0.492 98 D N 0.203 120.584 120.400 -0.031 0.000 2.328 98 D HA 0.154 4.801 4.640 0.013 0.000 0.226 98 D C 0.399 176.723 176.300 0.040 0.000 1.066 98 D CA 0.313 54.313 54.000 -0.000 0.000 0.861 98 D CB -0.408 40.391 40.800 -0.001 0.000 0.912 98 D HN 0.085 nan 8.370 nan 0.000 0.521 99 S N -0.674 115.070 115.700 0.073 0.000 3.270 99 S HA -0.212 4.265 4.470 0.013 0.000 0.293 99 S C 0.943 175.735 174.600 0.319 0.000 1.278 99 S CA 0.904 59.212 58.200 0.180 0.000 1.038 99 S CB -1.519 61.690 63.200 0.015 0.000 1.218 99 S HN 0.476 nan 8.310 nan 0.000 0.659 100 N N 0.132 118.946 118.700 0.191 0.000 2.405 100 N HA 0.272 5.020 4.740 0.013 0.000 0.175 100 N C 0.451 176.044 175.510 0.139 0.000 1.051 100 N CA 0.611 53.756 53.050 0.159 0.000 0.899 100 N CB 0.172 38.710 38.487 0.084 0.000 1.000 100 N HN 0.491 nan 8.380 nan 0.000 0.451 101 L N 0.637 121.919 121.223 0.098 0.000 2.319 101 L HA 0.577 4.925 4.340 0.013 0.000 0.267 101 L C -0.533 176.392 176.870 0.090 0.000 1.011 101 L CA -0.701 54.187 54.840 0.080 0.000 0.818 101 L CB 2.146 44.227 42.059 0.037 0.000 1.316 101 L HN -0.219 nan 8.230 nan 0.000 0.432 102 L N 1.330 122.664 121.223 0.184 0.000 2.393 102 L HA 0.706 5.054 4.340 0.013 0.000 0.260 102 L C -1.159 175.965 176.870 0.424 0.000 1.002 102 L CA -0.807 54.129 54.840 0.160 0.000 0.818 102 L CB 2.805 44.750 42.059 -0.189 0.000 1.369 102 L HN 0.278 nan 8.230 nan 0.000 0.412 103 V N 1.341 121.464 119.914 0.349 0.000 2.709 103 V HA 0.778 4.906 4.120 0.013 0.000 0.308 103 V C -0.743 175.461 176.094 0.183 0.000 1.062 103 V CA -0.125 62.279 62.300 0.173 0.000 0.901 103 V CB 2.341 34.041 31.823 -0.204 0.000 1.003 103 V HN 0.853 nan 8.190 nan 0.000 0.425 104 S N 5.188 121.048 115.700 0.266 0.000 2.526 104 S HA 0.926 5.404 4.470 0.013 0.000 0.293 104 S C -0.450 174.225 174.600 0.126 0.000 1.092 104 S CA -0.285 58.061 58.200 0.244 0.000 0.980 104 S CB 1.909 65.389 63.200 0.467 0.000 1.048 104 S HN 1.708 nan 8.310 nan 0.000 0.483 105 A N 1.509 124.331 122.820 0.003 0.000 2.271 105 A HA 0.804 5.132 4.320 0.013 0.000 0.317 105 A C -0.010 177.474 177.584 -0.166 0.000 1.245 105 A CA -0.645 51.364 52.037 -0.046 0.000 0.857 105 A CB 0.932 19.932 19.000 -0.000 0.000 1.175 105 A HN 0.953 nan 8.150 nan 0.000 0.512 106 S N 0.889 116.452 115.700 -0.228 0.000 2.599 106 S HA 0.439 4.917 4.470 0.013 0.000 0.294 106 S C 0.036 174.608 174.600 -0.047 0.000 1.094 106 S CA -0.544 57.487 58.200 -0.281 0.000 0.931 106 S CB 1.254 64.025 63.200 -0.716 0.000 1.093 106 S HN 0.582 nan 8.310 nan 0.000 0.488 107 D N 1.476 121.858 120.400 -0.030 0.000 2.309 107 D HA -0.051 4.597 4.640 0.013 0.000 0.212 107 D C 0.981 177.418 176.300 0.229 0.000 0.968 107 D CA 0.926 55.004 54.000 0.131 0.000 0.882 107 D CB -0.188 40.533 40.800 -0.133 0.000 0.918 107 D HN 0.748 nan 8.370 nan 0.000 0.503 108 D N 0.430 120.900 120.400 0.115 0.000 2.358 108 D HA -0.102 4.546 4.640 0.013 0.000 0.241 108 D C 0.328 176.706 176.300 0.131 0.000 1.094 108 D CA 0.080 54.159 54.000 0.132 0.000 0.907 108 D CB -0.300 40.590 40.800 0.149 0.000 0.893 108 D HN 0.071 nan 8.370 nan 0.000 0.528 109 K N -1.686 118.800 120.400 0.144 0.000 3.472 109 K HA -0.186 4.141 4.320 0.013 0.000 0.315 109 K C 0.208 176.905 176.600 0.162 0.000 1.320 109 K CA 1.386 57.761 56.287 0.148 0.000 0.962 109 K CB -2.561 30.009 32.500 0.117 0.000 1.251 109 K HN 0.597 nan 8.250 nan 0.000 0.443 110 T N -1.567 113.067 114.554 0.134 0.000 2.926 110 T HA 0.777 5.135 4.350 0.013 0.000 0.289 110 T C -0.294 174.461 174.700 0.092 0.000 1.054 110 T CA -1.116 61.041 62.100 0.095 0.000 1.015 110 T CB 2.073 70.989 68.868 0.080 0.000 1.167 110 T HN 0.094 nan 8.240 nan 0.000 0.526 111 L N 0.493 121.683 121.223 -0.055 0.000 2.354 111 L HA 0.680 5.028 4.340 0.013 0.000 0.269 111 L C -0.197 176.584 176.870 -0.147 0.000 1.005 111 L CA -0.801 53.992 54.840 -0.078 0.000 0.819 111 L CB 2.266 44.132 42.059 -0.323 0.000 1.311 111 L HN 0.678 nan 8.230 nan 0.000 0.423 112 K N 2.782 123.124 120.400 -0.098 0.000 2.378 112 K HA 0.635 4.963 4.320 0.013 0.000 0.252 112 K C -1.324 174.943 176.600 -0.556 0.000 0.931 112 K CA -0.522 55.466 56.287 -0.498 0.000 0.794 112 K CB 2.488 34.427 32.500 -0.935 0.000 1.181 112 K HN 0.401 nan 8.250 nan 0.000 0.425 113 I N 2.543 122.769 120.570 -0.573 0.000 2.353 113 I HA 0.352 4.529 4.170 0.013 0.000 0.293 113 I C -0.929 174.935 176.117 -0.422 0.000 0.992 113 I CA -0.605 60.522 61.300 -0.288 0.000 1.268 113 I CB 0.681 38.612 38.000 -0.115 0.000 1.387 113 I HN 0.417 nan 8.210 nan 0.000 0.478 114 W N 4.298 125.591 121.300 -0.011 0.000 2.761 114 W HA 0.335 5.003 4.660 0.013 0.000 0.340 114 W C -0.192 176.306 176.519 -0.034 0.000 1.072 114 W CA -0.693 56.623 57.345 -0.048 0.000 1.215 114 W CB 0.767 30.173 29.460 -0.091 0.000 1.420 114 W HN 0.320 nan 8.180 nan 0.000 0.519 115 D N 1.982 122.503 120.400 0.201 0.000 2.380 115 D HA 0.035 4.683 4.640 0.013 0.000 0.230 115 D C 0.951 177.294 176.300 0.072 0.000 1.154 115 D CA 0.017 54.081 54.000 0.106 0.000 0.859 115 D CB 1.985 42.824 40.800 0.066 0.000 1.045 115 D HN 0.364 nan 8.370 nan 0.000 0.495 116 V N 4.094 124.029 119.914 0.035 0.000 2.380 116 V HA -0.240 3.888 4.120 0.013 0.000 0.251 116 V C 2.186 178.222 176.094 -0.097 0.000 1.063 116 V CA 2.624 64.885 62.300 -0.066 0.000 1.055 116 V CB -0.226 31.573 31.823 -0.040 0.000 0.657 116 V HN 0.645 nan 8.190 nan 0.000 0.455 117 S N 0.159 115.836 115.700 -0.038 0.000 2.353 117 S HA -0.196 4.281 4.470 0.013 0.000 0.222 117 S C 2.131 176.698 174.600 -0.055 0.000 1.035 117 S CA 2.524 60.696 58.200 -0.046 0.000 1.025 117 S CB -0.444 62.758 63.200 0.003 0.000 0.902 117 S HN 0.967 nan 8.310 nan 0.000 0.440 118 S N -0.837 114.848 115.700 -0.025 0.000 2.503 118 S HA 0.368 4.846 4.470 0.013 0.000 0.217 118 S C 1.630 176.217 174.600 -0.022 0.000 0.999 118 S CA 0.931 59.119 58.200 -0.019 0.000 0.914 118 S CB -0.144 63.059 63.200 0.004 0.000 0.782 118 S HN 1.323 nan 8.310 nan 0.000 0.520 119 G N 1.406 110.195 108.800 -0.018 0.000 2.162 119 G HA2 -0.278 3.690 3.960 0.013 0.000 0.260 119 G HA3 -0.278 3.690 3.960 0.013 0.000 0.260 119 G C -0.078 174.901 174.900 0.130 0.000 0.976 119 G CA 0.433 45.522 45.100 -0.019 0.000 0.655 119 G HN 0.620 nan 8.290 nan 0.000 0.533 120 K N -0.336 120.148 120.400 0.140 0.000 2.185 120 K HA 0.483 4.811 4.320 0.013 0.000 0.271 120 K C 0.525 177.237 176.600 0.186 0.000 1.013 120 K CA -0.291 56.088 56.287 0.153 0.000 0.943 120 K CB 1.574 34.107 32.500 0.056 0.000 0.998 120 K HN 0.265 nan 8.250 nan 0.000 0.468 121 C N 4.768 124.086 119.300 0.030 0.000 2.442 121 C HA 0.166 4.634 4.460 0.013 0.000 0.362 121 C C 1.475 176.303 174.990 -0.270 0.000 1.242 121 C CA -0.655 58.127 59.018 -0.393 0.000 1.741 121 C CB -1.380 25.958 27.740 -0.670 0.000 2.378 121 C HN 0.747 nan 8.230 nan 0.000 0.549 122 L N 4.531 125.605 121.223 -0.249 0.000 2.068 122 L HA 0.250 4.598 4.340 0.013 0.000 0.204 122 L C 1.266 178.029 176.870 -0.178 0.000 1.076 122 L CA 1.785 56.534 54.840 -0.151 0.000 0.753 122 L CB -0.496 41.514 42.059 -0.083 0.000 0.910 122 L HN 0.613 nan 8.230 nan 0.000 0.439 123 K N -1.124 119.120 120.400 -0.259 0.000 2.527 123 K HA 0.492 4.820 4.320 0.013 0.000 0.260 123 K C -1.043 175.362 176.600 -0.325 0.000 0.937 123 K CA -0.307 55.843 56.287 -0.229 0.000 0.826 123 K CB 2.196 34.602 32.500 -0.156 0.000 1.359 123 K HN -0.268 nan 8.250 nan 0.000 0.434 124 T N 2.415 116.813 114.554 -0.261 0.000 2.791 124 T HA 0.420 4.778 4.350 0.013 0.000 0.288 124 T C 0.021 174.579 174.700 -0.237 0.000 0.999 124 T CA -0.626 61.309 62.100 -0.275 0.000 0.952 124 T CB 0.420 69.159 68.868 -0.216 0.000 0.938 124 T HN 0.232 nan 8.240 nan 0.000 0.444 125 L N 4.532 125.534 121.223 -0.368 0.000 2.295 125 L HA 0.427 4.775 4.340 0.013 0.000 0.288 125 L C 0.461 177.101 176.870 -0.384 0.000 1.079 125 L CA -0.445 54.047 54.840 -0.581 0.000 0.830 125 L CB 0.129 41.353 42.059 -1.392 0.000 1.200 125 L HN 0.381 nan 8.230 nan 0.000 0.438 126 K N 2.177 122.565 120.400 -0.020 0.000 2.164 126 K HA 0.718 5.046 4.320 0.013 0.000 0.258 126 K C 0.579 177.392 176.600 0.355 0.000 0.951 126 K CA -0.285 56.079 56.287 0.129 0.000 0.844 126 K CB 2.328 34.876 32.500 0.080 0.000 1.099 126 K HN 0.718 nan 8.250 nan 0.000 0.435 127 G N 1.060 110.044 108.800 0.307 0.000 3.914 127 G HA2 -0.099 3.869 3.960 0.013 0.000 0.187 127 G HA3 -0.099 3.869 3.960 0.013 0.000 0.187 127 G C -0.284 174.679 174.900 0.106 0.000 0.927 127 G CA -0.470 44.745 45.100 0.190 0.000 0.893 127 G HN 0.539 nan 8.290 nan 0.000 0.354 128 H N 1.711 120.933 119.070 0.253 0.000 2.871 128 H HA 0.352 4.916 4.556 0.013 0.000 0.355 128 H C 1.395 176.781 175.328 0.097 0.000 1.092 128 H CA 1.193 57.340 56.048 0.164 0.000 1.420 128 H CB 1.634 31.515 29.762 0.197 0.000 1.400 128 H HN 0.353 nan 8.280 nan 0.000 0.604 129 S N 1.514 117.340 115.700 0.210 0.000 2.557 129 S HA 0.107 4.585 4.470 0.013 0.000 0.223 129 S C 0.622 175.242 174.600 0.034 0.000 0.969 129 S CA -0.455 57.803 58.200 0.097 0.000 0.927 129 S CB 0.350 63.590 63.200 0.066 0.000 0.806 129 S HN 0.577 nan 8.310 nan 0.000 0.489 130 N N -0.188 118.535 118.700 0.038 0.000 3.106 130 N HA 0.293 5.040 4.740 0.013 0.000 0.253 130 N C -1.758 173.716 175.510 -0.060 0.000 1.506 130 N CA -0.697 52.267 53.050 -0.144 0.000 0.876 130 N CB 0.547 38.965 38.487 -0.114 0.000 1.452 130 N HN 0.046 nan 8.380 nan 0.000 0.542 131 Y N -0.008 120.293 120.300 0.002 0.000 2.993 131 Y HA 0.012 4.570 4.550 0.013 0.000 0.340 131 Y C 0.777 176.703 175.900 0.044 0.000 1.273 131 Y CA -0.120 57.989 58.100 0.016 0.000 1.545 131 Y CB -0.189 38.270 38.460 -0.001 0.000 1.275 131 Y HN -0.010 nan 8.280 nan 0.000 0.617 132 V N 5.120 125.143 119.914 0.183 0.000 2.383 132 V HA 0.069 4.197 4.120 0.013 0.000 0.275 132 V C 0.324 176.518 176.094 0.167 0.000 1.036 132 V CA -0.411 61.933 62.300 0.073 0.000 0.889 132 V CB 0.732 32.592 31.823 0.062 0.000 0.985 132 V HN 0.845 nan 8.190 nan 0.000 0.459 133 F N 4.245 124.218 119.950 0.039 0.000 2.505 133 F HA 0.262 4.796 4.527 0.013 0.000 0.289 133 F C 0.982 176.832 175.800 0.084 0.000 1.101 133 F CA -0.107 57.936 58.000 0.072 0.000 1.446 133 F CB 0.592 39.652 39.000 0.100 0.000 1.123 133 F HN 0.618 nan 8.300 nan 0.000 0.564 134 C N -0.825 118.576 119.300 0.168 0.000 3.173 134 C HA 0.803 5.271 4.460 0.013 0.000 0.310 134 C C -0.604 174.477 174.990 0.153 0.000 1.306 134 C CA -1.288 57.815 59.018 0.141 0.000 1.426 134 C CB 0.977 28.850 27.740 0.222 0.000 1.800 134 C HN 0.529 nan 8.230 nan 0.000 0.470 135 C N 0.629 120.033 119.300 0.173 0.000 3.307 135 C HA 0.914 5.382 4.460 0.013 0.000 0.333 135 C C -1.321 173.797 174.990 0.213 0.000 1.291 135 C CA -0.417 58.695 59.018 0.156 0.000 1.273 135 C CB 0.537 28.324 27.740 0.078 0.000 1.580 135 C HN 1.243 nan 8.230 nan 0.000 0.481 136 N N -0.661 118.165 118.700 0.210 0.000 2.815 136 N HA 0.627 5.375 4.740 0.013 0.000 0.253 136 N C -1.731 173.984 175.510 0.341 0.000 1.202 136 N CA -0.426 52.829 53.050 0.341 0.000 0.925 136 N CB 1.341 40.105 38.487 0.462 0.000 1.622 136 N HN 0.680 nan 8.380 nan 0.000 0.497 137 F N 1.077 121.231 119.950 0.341 0.000 2.378 137 F HA 0.378 4.913 4.527 0.013 0.000 0.325 137 F C 1.079 176.942 175.800 0.104 0.000 1.097 137 F CA -0.499 57.632 58.000 0.219 0.000 1.079 137 F CB 0.860 39.950 39.000 0.149 0.000 1.240 137 F HN 0.464 nan 8.300 nan 0.000 0.519 138 N N 1.580 120.176 118.700 -0.173 0.000 2.434 138 N HA 0.291 5.039 4.740 0.013 0.000 0.266 138 N C -2.420 172.983 175.510 -0.177 0.000 1.223 138 N CA -1.501 51.112 53.050 -0.728 0.000 0.972 138 N CB 0.897 38.452 38.487 -1.554 0.000 1.207 138 N HN 0.167 nan 8.380 nan 0.000 0.525 139 P HA -0.272 nan 4.420 nan 0.000 0.216 139 P C 1.369 178.640 177.300 -0.048 0.000 1.157 139 P CA 1.670 64.745 63.100 -0.042 0.000 0.880 139 P CB -0.023 31.652 31.700 -0.041 0.000 0.791 140 Q N -1.085 118.666 119.800 -0.082 0.000 2.291 140 Q HA -0.081 4.267 4.340 0.013 0.000 0.206 140 Q C 0.765 176.748 176.000 -0.027 0.000 0.976 140 Q CA 1.423 57.195 55.803 -0.052 0.000 0.875 140 Q CB -1.105 27.598 28.738 -0.057 0.000 0.927 140 Q HN 0.079 nan 8.270 nan 0.000 0.450 141 S N 1.749 117.445 115.700 -0.007 0.000 3.490 141 S HA -0.141 4.337 4.470 0.013 0.000 0.301 141 S C 0.712 175.406 174.600 0.156 0.000 1.233 141 S CA 0.914 59.169 58.200 0.093 0.000 0.914 141 S CB -1.627 61.525 63.200 -0.081 0.000 1.047 141 S HN 0.838 nan 8.310 nan 0.000 0.602 142 N N 0.654 119.405 118.700 0.085 0.000 2.299 142 N HA 0.174 4.921 4.740 0.013 0.000 0.187 142 N C 0.222 175.800 175.510 0.113 0.000 1.099 142 N CA 0.138 53.242 53.050 0.091 0.000 0.867 142 N CB 0.184 38.695 38.487 0.040 0.000 0.974 142 N HN 0.538 nan 8.380 nan 0.000 0.477 143 L N 0.555 121.840 121.223 0.102 0.000 2.371 143 L HA 0.602 4.950 4.340 0.013 0.000 0.262 143 L C -0.773 176.187 176.870 0.150 0.000 1.006 143 L CA -0.919 53.990 54.840 0.116 0.000 0.818 143 L CB 2.582 44.677 42.059 0.060 0.000 1.354 143 L HN -0.160 nan 8.230 nan 0.000 0.415 144 I N 1.572 122.265 120.570 0.205 0.000 2.545 144 I HA 0.482 4.660 4.170 0.013 0.000 0.292 144 I C -0.946 175.414 176.117 0.405 0.000 1.040 144 I CA -0.825 60.563 61.300 0.148 0.000 1.068 144 I CB 2.724 40.635 38.000 -0.149 0.000 1.251 144 I HN 0.207 nan 8.210 nan 0.000 0.424 145 V N 5.700 125.853 119.914 0.399 0.000 2.628 145 V HA 0.775 4.903 4.120 0.013 0.000 0.306 145 V C -0.363 175.879 176.094 0.248 0.000 1.045 145 V CA -0.005 62.454 62.300 0.266 0.000 0.905 145 V CB 2.067 33.847 31.823 -0.071 0.000 0.997 145 V HN 0.875 nan 8.190 nan 0.000 0.436 146 S N 4.137 120.025 115.700 0.313 0.000 2.595 146 S HA 0.935 5.413 4.470 0.013 0.000 0.281 146 S C -0.372 174.394 174.600 0.276 0.000 1.117 146 S CA -0.243 58.157 58.200 0.334 0.000 0.873 146 S CB 1.867 65.389 63.200 0.536 0.000 1.108 146 S HN 1.461 nan 8.310 nan 0.000 0.477 147 G N -0.074 108.838 108.800 0.186 0.000 2.566 147 G HA2 0.643 4.611 3.960 0.013 0.000 0.311 147 G HA3 0.643 4.611 3.960 0.013 0.000 0.311 147 G C -1.032 173.874 174.900 0.011 0.000 1.322 147 G CA -0.616 44.553 45.100 0.115 0.000 0.969 147 G HN 0.938 nan 8.290 nan 0.000 0.490 148 S N 1.013 116.657 115.700 -0.093 0.000 2.632 148 S HA 0.500 4.978 4.470 0.013 0.000 0.289 148 S C 0.478 175.093 174.600 0.026 0.000 1.115 148 S CA -0.655 57.463 58.200 -0.136 0.000 0.889 148 S CB 1.314 64.149 63.200 -0.608 0.000 1.116 148 S HN 0.598 nan 8.310 nan 0.000 0.486 149 F N 2.095 122.014 119.950 -0.052 0.000 2.333 149 F HA -0.026 4.509 4.527 0.013 0.000 0.300 149 F C 1.776 177.527 175.800 -0.082 0.000 1.083 149 F CA 2.067 60.023 58.000 -0.073 0.000 1.395 149 F CB 0.021 39.006 39.000 -0.025 0.000 1.056 149 F HN 0.776 nan 8.300 nan 0.000 0.529 150 D N -0.005 120.465 120.400 0.118 0.000 2.371 150 D HA -0.167 4.480 4.640 0.013 0.000 0.234 150 D C 0.470 176.784 176.300 0.024 0.000 1.049 150 D CA 0.861 54.910 54.000 0.083 0.000 0.907 150 D CB -0.916 39.966 40.800 0.136 0.000 0.891 150 D HN 0.627 nan 8.370 nan 0.000 0.531 151 E N -1.538 118.646 120.200 -0.026 0.000 3.628 151 E HA -0.212 4.146 4.350 0.013 0.000 0.309 151 E C -0.283 176.354 176.600 0.063 0.000 0.839 151 E CA 0.877 57.273 56.400 -0.005 0.000 1.123 151 E CB -2.244 27.440 29.700 -0.027 0.000 1.568 151 E HN 0.561 nan 8.360 nan 0.000 0.440 152 S N -0.701 115.050 115.700 0.086 0.000 2.689 152 S HA 0.753 5.231 4.470 0.013 0.000 0.306 152 S C -0.160 174.507 174.600 0.112 0.000 1.104 152 S CA -0.732 57.516 58.200 0.080 0.000 0.973 152 S CB 2.827 66.080 63.200 0.088 0.000 1.121 152 S HN 0.083 nan 8.310 nan 0.000 0.523 153 V N 1.540 121.441 119.914 -0.023 0.000 2.487 153 V HA 0.580 4.708 4.120 0.013 0.000 0.298 153 V C -0.273 175.744 176.094 -0.129 0.000 1.028 153 V CA -0.650 61.610 62.300 -0.065 0.000 0.860 153 V CB 1.574 33.203 31.823 -0.323 0.000 0.991 153 V HN 0.897 nan 8.190 nan 0.000 0.427 154 R N 4.299 124.780 120.500 -0.031 0.000 2.637 154 R HA 0.718 5.066 4.340 0.013 0.000 0.291 154 R C -1.247 174.893 176.300 -0.267 0.000 0.963 154 R CA -0.731 55.182 56.100 -0.311 0.000 0.901 154 R CB 2.517 32.450 30.300 -0.611 0.000 1.160 154 R HN 0.582 nan 8.270 nan 0.000 0.457 155 I N 2.295 122.617 120.570 -0.413 0.000 2.362 155 I HA 0.364 4.542 4.170 0.013 0.000 0.289 155 I C -0.960 174.995 176.117 -0.270 0.000 0.994 155 I CA -0.606 60.605 61.300 -0.147 0.000 1.158 155 I CB 1.062 39.026 38.000 -0.058 0.000 1.315 155 I HN 0.376 nan 8.210 nan 0.000 0.451 156 W N 3.756 125.067 121.300 0.018 0.000 2.706 156 W HA 0.403 5.070 4.660 0.012 0.000 0.346 156 W C -0.340 176.187 176.519 0.014 0.000 1.071 156 W CA -0.717 56.626 57.345 -0.003 0.000 1.206 156 W CB 0.686 30.131 29.460 -0.025 0.000 1.413 156 W HN 0.346 nan 8.180 nan 0.000 0.542 157 D N 0.521 121.071 120.400 0.250 0.000 2.313 157 D HA 0.248 4.896 4.640 0.013 0.000 0.239 157 D C 0.731 177.122 176.300 0.152 0.000 1.142 157 D CA -0.192 53.902 54.000 0.156 0.000 0.847 157 D CB 1.557 42.418 40.800 0.103 0.000 1.082 157 D HN 0.162 nan 8.370 nan 0.000 0.480 158 V N 4.764 124.763 119.914 0.142 0.000 2.255 158 V HA -0.271 3.856 4.120 0.013 0.000 0.247 158 V C 2.229 178.380 176.094 0.096 0.000 1.051 158 V CA 1.695 64.078 62.300 0.137 0.000 1.018 158 V CB -0.484 31.471 31.823 0.221 0.000 0.641 158 V HN 0.653 nan 8.190 nan 0.000 0.445 159 K N 0.346 120.797 120.400 0.084 0.000 2.032 159 K HA -0.178 4.150 4.320 0.013 0.000 0.209 159 K C 2.207 178.833 176.600 0.043 0.000 1.048 159 K CA 2.063 58.384 56.287 0.057 0.000 0.927 159 K CB -0.507 32.022 32.500 0.048 0.000 0.712 159 K HN 0.716 nan 8.250 nan 0.000 0.441 160 T N -3.400 111.185 114.554 0.051 0.000 3.044 160 T HA 0.151 4.509 4.350 0.013 0.000 0.255 160 T C 1.540 176.269 174.700 0.049 0.000 1.073 160 T CA 0.701 62.827 62.100 0.043 0.000 1.125 160 T CB 0.363 69.258 68.868 0.045 0.000 0.908 160 T HN 0.374 nan 8.240 nan 0.000 0.480 161 G N 1.530 110.374 108.800 0.073 0.000 2.179 161 G HA2 -0.239 3.729 3.960 0.013 0.000 0.260 161 G HA3 -0.239 3.729 3.960 0.013 0.000 0.260 161 G C -0.006 175.009 174.900 0.192 0.000 0.977 161 G CA 0.239 45.385 45.100 0.077 0.000 0.641 161 G HN 0.678 nan 8.290 nan 0.000 0.533 162 K N -0.228 120.281 120.400 0.181 0.000 2.144 162 K HA 0.462 4.789 4.320 0.013 0.000 0.270 162 K C 0.487 177.208 176.600 0.202 0.000 1.005 162 K CA -0.329 56.068 56.287 0.183 0.000 0.932 162 K CB 1.553 34.099 32.500 0.076 0.000 1.021 162 K HN 0.233 nan 8.250 nan 0.000 0.462 163 C N 4.765 124.085 119.300 0.034 0.000 2.566 163 C HA 0.178 4.646 4.460 0.013 0.000 0.393 163 C C 1.727 176.545 174.990 -0.288 0.000 1.309 163 C CA -0.485 58.265 59.018 -0.446 0.000 1.801 163 C CB -1.465 25.727 27.740 -0.913 0.000 2.493 163 C HN 0.816 nan 8.230 nan 0.000 0.575 164 L N 4.031 125.102 121.223 -0.253 0.000 2.209 164 L HA 0.191 4.539 4.340 0.013 0.000 0.207 164 L C 1.033 177.791 176.870 -0.187 0.000 1.094 164 L CA 1.068 55.816 54.840 -0.153 0.000 0.790 164 L CB -0.387 41.627 42.059 -0.075 0.000 0.932 164 L HN 0.662 nan 8.230 nan 0.000 0.447 165 K N -0.899 119.334 120.400 -0.278 0.000 2.551 165 K HA 0.430 4.757 4.320 0.013 0.000 0.269 165 K C -1.216 175.179 176.600 -0.341 0.000 0.949 165 K CA -0.501 55.636 56.287 -0.250 0.000 0.849 165 K CB 2.358 34.752 32.500 -0.176 0.000 1.411 165 K HN -0.338 nan 8.250 nan 0.000 0.432 166 T N 2.334 116.723 114.554 -0.276 0.000 2.864 166 T HA 0.388 4.746 4.350 0.013 0.000 0.299 166 T C -0.566 174.001 174.700 -0.222 0.000 1.011 166 T CA -0.667 61.267 62.100 -0.276 0.000 0.975 166 T CB 0.327 69.052 68.868 -0.238 0.000 0.962 166 T HN 0.257 nan 8.240 nan 0.000 0.448 167 L N 5.016 126.072 121.223 -0.278 0.000 2.264 167 L HA 0.386 4.734 4.340 0.013 0.000 0.289 167 L C -2.152 174.581 176.870 -0.228 0.000 1.044 167 L CA -2.362 52.279 54.840 -0.332 0.000 0.807 167 L CB 1.339 42.960 42.059 -0.730 0.000 1.192 167 L HN 0.298 nan 8.230 nan 0.000 0.425 168 P HA 0.095 nan 4.420 nan 0.000 0.226 168 P C 0.629 177.947 177.300 0.030 0.000 1.783 168 P CA 0.003 63.090 63.100 -0.022 0.000 0.980 168 P CB 0.663 32.367 31.700 0.007 0.000 1.967 169 A N 0.646 123.435 122.820 -0.052 0.000 1.883 169 A HA -0.156 4.171 4.320 0.013 0.000 0.217 169 A C 0.593 178.083 177.584 -0.158 0.000 1.186 169 A CA 1.658 53.706 52.037 0.017 0.000 0.624 169 A CB -0.765 18.178 19.000 -0.096 0.000 0.822 169 A HN 0.373 nan 8.150 nan 0.000 0.444 170 H N -3.513 115.619 119.070 0.104 0.000 2.943 170 H HA 0.478 5.042 4.556 0.013 0.000 0.323 170 H C 0.420 175.752 175.328 0.007 0.000 1.296 170 H CA -0.016 56.066 56.048 0.057 0.000 1.155 170 H CB 1.360 31.143 29.762 0.035 0.000 1.882 170 H HN 0.136 nan 8.280 nan 0.000 0.553 171 S N -0.466 115.317 115.700 0.139 0.000 2.575 171 S HA 0.318 4.795 4.470 0.013 0.000 0.237 171 S C -0.266 174.322 174.600 -0.019 0.000 0.975 171 S CA -0.263 57.959 58.200 0.037 0.000 0.960 171 S CB 0.023 63.235 63.200 0.021 0.000 0.822 171 S HN 0.482 nan 8.310 nan 0.000 0.472 172 D N 0.627 121.005 120.400 -0.036 0.000 2.692 172 D HA 0.386 5.033 4.640 0.013 0.000 0.290 172 D C -3.263 172.908 176.300 -0.214 0.000 1.281 172 D CA -1.512 52.394 54.000 -0.158 0.000 0.804 172 D CB 1.444 42.181 40.800 -0.105 0.000 1.331 172 D HN -0.136 nan 8.370 nan 0.000 0.432 173 P HA -0.014 nan 4.420 nan 0.000 0.264 173 P C -0.366 176.821 177.300 -0.190 0.000 1.179 173 P CA 0.032 62.891 63.100 -0.401 0.000 0.763 173 P CB 0.481 31.769 31.700 -0.687 0.000 0.806 174 V N 3.252 123.092 119.914 -0.124 0.000 2.408 174 V HA 0.055 4.183 4.120 0.013 0.000 0.267 174 V C 1.495 177.576 176.094 -0.022 0.000 1.047 174 V CA 0.576 62.823 62.300 -0.088 0.000 0.937 174 V CB 0.630 32.465 31.823 0.020 0.000 0.999 174 V HN 0.688 nan 8.190 nan 0.000 0.472 175 S N 3.392 119.072 115.700 -0.033 0.000 2.458 175 S HA 0.440 4.917 4.470 0.013 0.000 0.223 175 S C 0.674 175.451 174.600 0.296 0.000 1.019 175 S CA 0.403 58.668 58.200 0.109 0.000 0.937 175 S CB 0.326 63.522 63.200 -0.007 0.000 0.788 175 S HN 1.186 nan 8.310 nan 0.000 0.511 176 A N 0.700 123.584 122.820 0.107 0.000 2.589 176 A HA 0.692 5.020 4.320 0.013 0.000 0.296 176 A C -1.044 176.561 177.584 0.034 0.000 1.062 176 A CA -0.504 51.575 52.037 0.070 0.000 0.686 176 A CB 1.589 20.515 19.000 -0.123 0.000 1.282 176 A HN 1.075 nan 8.150 nan 0.000 0.404 177 V N -0.393 119.571 119.914 0.083 0.000 2.808 177 V HA 0.923 5.050 4.120 0.013 0.000 0.308 177 V C -0.933 175.262 176.094 0.167 0.000 1.099 177 V CA -0.543 61.799 62.300 0.070 0.000 0.920 177 V CB 1.370 33.220 31.823 0.046 0.000 1.014 177 V HN 1.579 nan 8.190 nan 0.000 0.425 178 H N 2.682 121.751 119.070 -0.001 0.000 3.085 178 H HA 0.710 5.274 4.556 0.012 0.000 0.356 178 H C -2.082 173.360 175.328 0.190 0.000 1.178 178 H CA -0.682 55.455 56.048 0.148 0.000 1.214 178 H CB 1.855 31.732 29.762 0.192 0.000 1.881 178 H HN 0.666 nan 8.280 nan 0.000 0.538 179 F N 3.033 122.882 119.950 -0.167 0.000 2.377 179 F HA 0.253 4.788 4.527 0.012 0.000 0.328 179 F C 1.050 176.623 175.800 -0.379 0.000 1.094 179 F CA -0.502 57.423 58.000 -0.125 0.000 1.093 179 F CB 0.868 39.822 39.000 -0.077 0.000 1.214 179 F HN 0.667 nan 8.300 nan 0.000 0.518 180 N N 1.968 120.471 118.700 -0.328 0.000 2.347 180 N HA 0.080 4.827 4.740 0.013 0.000 0.253 180 N C 0.703 176.052 175.510 -0.268 0.000 1.274 180 N CA -0.615 51.971 53.050 -0.773 0.000 0.941 180 N CB 0.261 37.976 38.487 -1.287 0.000 1.200 180 N HN 0.729 nan 8.380 nan 0.000 0.514 181 R N -1.499 118.889 120.500 -0.186 0.000 2.285 181 R HA -0.083 4.265 4.340 0.013 0.000 0.213 181 R C -0.192 176.070 176.300 -0.064 0.000 1.068 181 R CA 1.466 57.524 56.100 -0.071 0.000 1.004 181 R CB -0.479 29.806 30.300 -0.024 0.000 0.873 181 R HN 0.671 nan 8.270 nan 0.000 0.467 182 D N -0.966 119.382 120.400 -0.086 0.000 2.398 182 D HA 0.113 4.761 4.640 0.013 0.000 0.210 182 D C 1.145 177.411 176.300 -0.056 0.000 1.094 182 D CA 0.385 54.350 54.000 -0.058 0.000 0.839 182 D CB 0.429 41.200 40.800 -0.048 0.000 0.963 182 D HN 0.291 nan 8.370 nan 0.000 0.506 183 G N 0.606 109.374 108.800 -0.053 0.000 2.179 183 G HA2 -0.376 3.592 3.960 0.013 0.000 0.260 183 G HA3 -0.376 3.592 3.960 0.013 0.000 0.260 183 G C 1.221 176.177 174.900 0.093 0.000 0.977 183 G CA 0.942 46.030 45.100 -0.021 0.000 0.641 183 G HN 0.694 nan 8.290 nan 0.000 0.533 184 S N -0.833 114.893 115.700 0.045 0.000 2.461 184 S HA 0.479 4.957 4.470 0.013 0.000 0.228 184 S C 0.972 175.638 174.600 0.110 0.000 1.005 184 S CA 0.859 59.100 58.200 0.069 0.000 0.942 184 S CB 0.191 63.407 63.200 0.027 0.000 0.776 184 S HN 0.654 nan 8.310 nan 0.000 0.514 185 L N 0.541 121.817 121.223 0.087 0.000 2.333 185 L HA 0.677 5.025 4.340 0.013 0.000 0.263 185 L C -0.835 176.147 176.870 0.186 0.000 1.014 185 L CA -1.027 53.884 54.840 0.118 0.000 0.820 185 L CB 2.005 44.088 42.059 0.040 0.000 1.352 185 L HN 0.109 nan 8.230 nan 0.000 0.421 186 I N 1.452 122.159 120.570 0.227 0.000 2.582 186 I HA 0.466 4.644 4.170 0.013 0.000 0.292 186 I C -0.974 175.317 176.117 0.290 0.000 1.066 186 I CA -0.817 60.548 61.300 0.108 0.000 1.053 186 I CB 2.681 40.587 38.000 -0.156 0.000 1.241 186 I HN 0.194 nan 8.210 nan 0.000 0.421 187 V N 5.774 125.793 119.914 0.175 0.000 2.555 187 V HA 0.739 4.866 4.120 0.013 0.000 0.302 187 V C -0.324 175.792 176.094 0.036 0.000 1.038 187 V CA -0.022 62.247 62.300 -0.052 0.000 0.887 187 V CB 2.030 33.477 31.823 -0.626 0.000 0.991 187 V HN 0.867 nan 8.190 nan 0.000 0.434 188 S N 4.390 120.181 115.700 0.152 0.000 2.568 188 S HA 0.907 5.385 4.470 0.013 0.000 0.293 188 S C -0.522 174.140 174.600 0.104 0.000 1.089 188 S CA -0.255 58.057 58.200 0.187 0.000 0.945 188 S CB 1.954 65.412 63.200 0.431 0.000 1.077 188 S HN 1.418 nan 8.310 nan 0.000 0.485 189 S N 0.350 116.009 115.700 -0.068 0.000 2.599 189 S HA 0.898 5.376 4.470 0.013 0.000 0.287 189 S C -0.602 173.726 174.600 -0.453 0.000 1.105 189 S CA -0.682 57.385 58.200 -0.223 0.000 0.899 189 S CB 1.572 64.651 63.200 -0.203 0.000 1.100 189 S HN 1.307 nan 8.310 nan 0.000 0.482 190 S N -0.566 114.845 115.700 -0.483 0.000 2.588 190 S HA 0.492 4.969 4.470 0.013 0.000 0.269 190 S C -0.742 173.714 174.600 -0.240 0.000 1.157 190 S CA -0.655 57.280 58.200 -0.441 0.000 0.824 190 S CB 0.577 63.292 63.200 -0.809 0.000 1.126 190 S HN 0.698 nan 8.310 nan 0.000 0.464 191 Y N 1.216 121.360 120.300 -0.260 0.000 2.574 191 Y HA -0.051 4.507 4.550 0.013 0.000 0.294 191 Y C 1.930 177.743 175.900 -0.145 0.000 1.142 191 Y CA 1.373 59.358 58.100 -0.192 0.000 1.314 191 Y CB 0.068 38.399 38.460 -0.215 0.000 0.991 191 Y HN 0.761 nan 8.280 nan 0.000 0.555 192 D N -1.339 119.057 120.400 -0.008 0.000 2.363 192 D HA 0.022 4.670 4.640 0.013 0.000 0.226 192 D C 1.810 178.100 176.300 -0.017 0.000 1.020 192 D CA 0.925 54.926 54.000 0.002 0.000 0.892 192 D CB -0.361 40.464 40.800 0.041 0.000 0.900 192 D HN 0.279 nan 8.370 nan 0.000 0.531 193 G N -0.646 108.117 108.800 -0.062 0.000 2.157 193 G HA2 -0.225 3.743 3.960 0.013 0.000 0.248 193 G HA3 -0.225 3.743 3.960 0.013 0.000 0.248 193 G C -0.257 174.597 174.900 -0.076 0.000 0.979 193 G CA 0.330 45.385 45.100 -0.074 0.000 0.650 193 G HN 0.335 nan 8.290 nan 0.000 0.529 194 L N 0.015 121.213 121.223 -0.043 0.000 2.334 194 L HA 0.818 5.166 4.340 0.013 0.000 0.272 194 L C 0.354 177.220 176.870 -0.007 0.000 1.020 194 L CA -1.149 53.683 54.840 -0.013 0.000 0.812 194 L CB 1.802 43.923 42.059 0.103 0.000 1.264 194 L HN 0.195 nan 8.230 nan 0.000 0.439 195 C N 2.031 121.285 119.300 -0.077 0.000 2.408 195 C HA 0.728 5.196 4.460 0.013 0.000 0.321 195 C C -0.032 174.893 174.990 -0.108 0.000 1.245 195 C CA -0.838 58.122 59.018 -0.098 0.000 1.523 195 C CB 1.535 29.116 27.740 -0.266 0.000 2.178 195 C HN 0.697 nan 8.230 nan 0.000 0.488 196 R N 2.937 123.403 120.500 -0.057 0.000 2.628 196 R HA 0.640 4.988 4.340 0.013 0.000 0.288 196 R C -1.256 174.833 176.300 -0.353 0.000 0.980 196 R CA -0.659 55.262 56.100 -0.298 0.000 0.891 196 R CB 1.598 31.613 30.300 -0.475 0.000 1.188 196 R HN 0.517 nan 8.270 nan 0.000 0.450 197 I N 2.501 122.787 120.570 -0.473 0.000 2.336 197 I HA 0.322 4.499 4.170 0.013 0.000 0.292 197 I C -0.628 175.260 176.117 -0.382 0.000 0.991 197 I CA -0.704 60.414 61.300 -0.304 0.000 1.227 197 I CB 0.830 38.670 38.000 -0.267 0.000 1.366 197 I HN 0.500 nan 8.210 nan 0.000 0.466 198 W N 3.637 124.913 121.300 -0.039 0.000 2.761 198 W HA 0.362 5.029 4.660 0.012 0.000 0.340 198 W C -0.097 176.426 176.519 0.007 0.000 1.072 198 W CA -0.750 56.579 57.345 -0.027 0.000 1.215 198 W CB 0.760 30.191 29.460 -0.048 0.000 1.420 198 W HN 0.422 nan 8.180 nan 0.000 0.519 199 D N 0.790 121.335 120.400 0.242 0.000 2.339 199 D HA 0.186 4.834 4.640 0.013 0.000 0.241 199 D C 1.071 177.477 176.300 0.177 0.000 1.183 199 D CA 0.263 54.362 54.000 0.165 0.000 0.859 199 D CB 1.282 42.150 40.800 0.113 0.000 1.067 199 D HN 0.322 nan 8.370 nan 0.000 0.484 200 T N 2.983 117.643 114.554 0.177 0.000 2.597 200 T HA -0.273 4.084 4.350 0.013 0.000 0.267 200 T C 1.933 176.710 174.700 0.128 0.000 1.053 200 T CA 1.801 64.012 62.100 0.186 0.000 1.165 200 T CB -0.454 68.577 68.868 0.271 0.000 0.863 200 T HN 0.608 nan 8.240 nan 0.000 0.427 201 A N 1.576 124.457 122.820 0.103 0.000 1.917 201 A HA -0.152 4.175 4.320 0.013 0.000 0.219 201 A C 2.557 180.174 177.584 0.056 0.000 1.182 201 A CA 2.605 54.683 52.037 0.069 0.000 0.633 201 A CB -0.786 18.247 19.000 0.055 0.000 0.819 201 A HN 0.652 nan 8.150 nan 0.000 0.448 202 S N -2.904 112.836 115.700 0.067 0.000 2.492 202 S HA 0.392 4.870 4.470 0.013 0.000 0.218 202 S C 1.517 176.158 174.600 0.068 0.000 1.016 202 S CA 1.157 59.392 58.200 0.058 0.000 0.916 202 S CB -0.051 63.184 63.200 0.058 0.000 0.791 202 S HN 2.001 nan 8.310 nan 0.000 0.513 203 G N 1.067 109.927 108.800 0.101 0.000 2.148 203 G HA2 -0.208 3.759 3.960 0.013 0.000 0.254 203 G HA3 -0.208 3.759 3.960 0.013 0.000 0.254 203 G C -0.169 174.889 174.900 0.264 0.000 0.981 203 G CA 0.118 45.287 45.100 0.115 0.000 0.670 203 G HN 0.533 nan 8.290 nan 0.000 0.528 204 Q N -0.330 119.605 119.800 0.225 0.000 2.261 204 Q HA 0.412 4.759 4.340 0.013 0.000 0.252 204 Q C 0.614 176.713 176.000 0.165 0.000 0.915 204 Q CA -0.439 55.480 55.803 0.193 0.000 0.915 204 Q CB 1.641 30.429 28.738 0.083 0.000 1.204 204 Q HN 0.488 nan 8.270 nan 0.000 0.421 205 C N 5.069 124.332 119.300 -0.060 0.000 2.555 205 C HA 0.238 4.706 4.460 0.013 0.000 0.385 205 C C 1.632 176.425 174.990 -0.329 0.000 1.296 205 C CA -0.347 58.322 59.018 -0.581 0.000 1.757 205 C CB -1.357 25.776 27.740 -1.012 0.000 2.445 205 C HN 0.862 nan 8.230 nan 0.000 0.571 206 L N 3.627 124.685 121.223 -0.274 0.000 2.375 206 L HA 0.273 4.621 4.340 0.013 0.000 0.215 206 L C 0.921 177.703 176.870 -0.148 0.000 1.108 206 L CA 0.644 55.401 54.840 -0.139 0.000 0.830 206 L CB -0.448 41.583 42.059 -0.046 0.000 0.959 206 L HN 0.660 nan 8.230 nan 0.000 0.457 207 K N -0.869 119.384 120.400 -0.245 0.000 2.578 207 K HA 0.384 4.711 4.320 0.013 0.000 0.269 207 K C -1.417 175.017 176.600 -0.277 0.000 0.941 207 K CA -0.363 55.811 56.287 -0.188 0.000 0.847 207 K CB 2.253 34.719 32.500 -0.056 0.000 1.397 207 K HN -0.325 nan 8.250 nan 0.000 0.422 208 T N 3.105 117.529 114.554 -0.216 0.000 2.890 208 T HA 0.408 4.766 4.350 0.013 0.000 0.295 208 T C -0.853 173.727 174.700 -0.199 0.000 0.993 208 T CA -0.633 61.330 62.100 -0.229 0.000 0.979 208 T CB 0.465 69.207 68.868 -0.211 0.000 0.967 208 T HN 0.317 nan 8.240 nan 0.000 0.441 209 L N 3.911 124.979 121.223 -0.258 0.000 2.305 209 L HA 0.609 4.957 4.340 0.013 0.000 0.281 209 L C -0.335 176.350 176.870 -0.309 0.000 1.085 209 L CA -0.735 53.885 54.840 -0.368 0.000 0.813 209 L CB 0.930 42.598 42.059 -0.652 0.000 1.157 209 L HN 0.507 nan 8.230 nan 0.000 0.436 210 I N 2.672 123.093 120.570 -0.247 0.000 2.785 210 I HA 0.505 4.683 4.170 0.013 0.000 0.302 210 I C -1.070 174.997 176.117 -0.084 0.000 1.069 210 I CA -0.096 61.118 61.300 -0.143 0.000 1.045 210 I CB 2.123 40.074 38.000 -0.083 0.000 1.236 210 I HN 0.472 nan 8.210 nan 0.000 0.429 211 D N 3.664 124.040 120.400 -0.041 0.000 2.738 211 D HA 0.313 4.960 4.640 0.013 0.000 0.237 211 D C -0.019 176.287 176.300 0.011 0.000 1.123 211 D CA -0.260 53.753 54.000 0.021 0.000 0.856 211 D CB 1.955 42.780 40.800 0.040 0.000 1.552 211 D HN 0.529 nan 8.370 nan 0.000 0.480 212 D N 0.789 121.204 120.400 0.024 0.000 2.097 212 D HA -0.138 4.510 4.640 0.013 0.000 0.197 212 D C 1.166 177.470 176.300 0.006 0.000 0.984 212 D CA 0.963 54.970 54.000 0.012 0.000 0.826 212 D CB 0.165 40.974 40.800 0.016 0.000 0.973 212 D HN 0.665 nan 8.370 nan 0.000 0.460 213 D N 0.272 120.678 120.400 0.009 0.000 2.363 213 D HA -0.146 4.502 4.640 0.013 0.000 0.226 213 D C 0.361 176.658 176.300 -0.004 0.000 1.020 213 D CA 0.049 54.051 54.000 0.002 0.000 0.892 213 D CB -0.568 40.234 40.800 0.003 0.000 0.900 213 D HN -0.073 nan 8.370 nan 0.000 0.531 214 N N 2.172 120.869 118.700 -0.005 0.000 2.689 214 N HA -0.109 4.639 4.740 0.013 0.000 0.263 214 N C -2.171 173.323 175.510 -0.027 0.000 0.987 214 N CA 0.388 53.428 53.050 -0.017 0.000 0.782 214 N CB -0.387 38.089 38.487 -0.019 0.000 0.903 214 N HN 0.360 nan 8.380 nan 0.000 0.547 215 P HA 0.238 nan 4.420 nan 0.000 0.272 215 P C -2.649 174.600 177.300 -0.085 0.000 1.223 215 P CA -1.015 62.058 63.100 -0.045 0.000 0.784 215 P CB 0.127 31.807 31.700 -0.034 0.000 0.923 216 P HA 0.007 nan 4.420 nan 0.000 0.265 216 P C -0.474 176.653 177.300 -0.288 0.000 1.193 216 P CA 0.308 63.259 63.100 -0.247 0.000 0.765 216 P CB 0.205 31.687 31.700 -0.363 0.000 0.823 217 V N 3.292 123.027 119.914 -0.298 0.000 2.348 217 V HA 0.069 4.197 4.120 0.013 0.000 0.270 217 V C 1.360 177.266 176.094 -0.314 0.000 1.037 217 V CA 0.312 62.472 62.300 -0.232 0.000 0.872 217 V CB 0.547 32.258 31.823 -0.186 0.000 1.002 217 V HN 0.653 nan 8.190 nan 0.000 0.464 218 S N 3.807 119.364 115.700 -0.239 0.000 2.528 218 S HA 0.243 4.720 4.470 0.013 0.000 0.219 218 S C -0.046 174.589 174.600 0.057 0.000 0.985 218 S CA 0.075 58.165 58.200 -0.183 0.000 0.914 218 S CB 0.053 63.177 63.200 -0.127 0.000 0.776 218 S HN 0.631 nan 8.310 nan 0.000 0.526 219 F N -0.376 119.504 119.950 -0.116 0.000 2.708 219 F HA 0.643 5.177 4.527 0.012 0.000 0.309 219 F C -1.798 173.972 175.800 -0.049 0.000 1.120 219 F CA -0.972 56.976 58.000 -0.087 0.000 0.978 219 F CB 1.563 40.505 39.000 -0.096 0.000 1.283 219 F HN -0.093 nan 8.300 nan 0.000 0.439 220 V N 5.060 124.266 119.914 -1.180 0.000 3.048 220 V HA 0.746 4.874 4.120 0.013 0.000 0.303 220 V C -1.808 173.722 176.094 -0.940 0.000 1.214 220 V CA -0.496 61.337 62.300 -0.780 0.000 0.984 220 V CB 2.304 33.895 31.823 -0.387 0.000 1.054 220 V HN 1.006 nan 8.190 nan 0.000 0.430 221 K N 4.101 124.222 120.400 -0.464 0.000 2.598 221 K HA 0.460 4.788 4.320 0.013 0.000 0.271 221 K C -1.770 174.890 176.600 0.099 0.000 0.947 221 K CA -0.631 55.507 56.287 -0.248 0.000 0.854 221 K CB 1.564 33.944 32.500 -0.199 0.000 1.401 221 K HN 0.487 nan 8.250 nan 0.000 0.415 222 F N 1.904 122.089 119.950 0.391 0.000 2.450 222 F HA 0.109 4.643 4.527 0.012 0.000 0.339 222 F C 1.272 177.204 175.800 0.222 0.000 1.146 222 F CA 0.424 58.637 58.000 0.356 0.000 1.267 222 F CB 1.150 40.359 39.000 0.347 0.000 1.178 222 F HN 0.551 nan 8.300 nan 0.000 0.585 223 S N 3.159 119.018 115.700 0.264 0.000 2.614 223 S HA 0.230 4.707 4.470 0.013 0.000 0.265 223 S C -1.655 172.806 174.600 -0.231 0.000 1.303 223 S CA -1.107 56.789 58.200 -0.507 0.000 1.000 223 S CB 1.073 64.147 63.200 -0.211 0.000 0.935 223 S HN 0.470 nan 8.310 nan 0.000 0.551 224 P HA -0.168 nan 4.420 nan 0.000 0.218 224 P C 0.829 178.105 177.300 -0.040 0.000 1.148 224 P CA 1.434 64.475 63.100 -0.098 0.000 0.822 224 P CB -0.338 31.313 31.700 -0.081 0.000 0.784 225 N N -0.386 118.283 118.700 -0.052 0.000 2.461 225 N HA -0.013 4.735 4.740 0.013 0.000 0.188 225 N C 1.494 176.975 175.510 -0.048 0.000 1.134 225 N CA 1.075 54.098 53.050 -0.045 0.000 0.878 225 N CB -1.249 37.204 38.487 -0.057 0.000 0.972 225 N HN 0.224 nan 8.380 nan 0.000 0.456 226 G N 0.531 109.340 108.800 0.015 0.000 2.189 226 G HA2 -0.376 3.592 3.960 0.013 0.000 0.267 226 G HA3 -0.376 3.592 3.960 0.013 0.000 0.267 226 G C 0.933 175.950 174.900 0.195 0.000 0.975 226 G CA 0.802 45.945 45.100 0.072 0.000 0.644 226 G HN 0.527 nan 8.290 nan 0.000 0.537 227 K N -1.146 119.221 120.400 -0.054 0.000 2.356 227 K HA 0.265 4.592 4.320 0.013 0.000 0.195 227 K C 0.579 177.010 176.600 -0.282 0.000 1.037 227 K CA 0.474 56.577 56.287 -0.307 0.000 1.014 227 K CB 0.276 32.371 32.500 -0.676 0.000 0.815 227 K HN 0.563 nan 8.250 nan 0.000 0.507 228 Y N -0.268 120.238 120.300 0.343 0.000 2.650 228 Y HA 0.456 5.013 4.550 0.012 0.000 0.331 228 Y C 0.033 176.231 175.900 0.496 0.000 1.082 228 Y CA -1.557 56.775 58.100 0.385 0.000 1.171 228 Y CB 1.467 40.109 38.460 0.303 0.000 1.326 228 Y HN -0.273 nan 8.280 nan 0.000 0.513 229 I N 2.402 123.351 120.570 0.632 0.000 2.534 229 I HA 0.254 4.431 4.170 0.013 0.000 0.288 229 I C -1.143 175.229 176.117 0.426 0.000 1.077 229 I CA -0.625 60.903 61.300 0.380 0.000 1.051 229 I CB 1.930 40.020 38.000 0.151 0.000 1.234 229 I HN 0.494 nan 8.210 nan 0.000 0.425 230 L N 6.166 127.614 121.223 0.375 0.000 2.264 230 L HA 0.771 5.119 4.340 0.013 0.000 0.289 230 L C -0.281 176.685 176.870 0.159 0.000 1.044 230 L CA -0.220 54.779 54.840 0.265 0.000 0.807 230 L CB 1.211 43.344 42.059 0.123 0.000 1.192 230 L HN 0.782 nan 8.230 nan 0.000 0.425 231 A N 4.525 127.467 122.820 0.204 0.000 2.371 231 A HA 0.855 5.183 4.320 0.013 0.000 0.311 231 A C -0.849 176.829 177.584 0.157 0.000 1.068 231 A CA -0.418 51.698 52.037 0.131 0.000 0.744 231 A CB 1.650 20.718 19.000 0.113 0.000 1.239 231 A HN 0.837 nan 8.150 nan 0.000 0.435 232 A N 1.651 124.560 122.820 0.147 0.000 2.317 232 A HA 0.859 5.187 4.320 0.013 0.000 0.327 232 A C 0.235 177.851 177.584 0.054 0.000 1.178 232 A CA 0.016 52.133 52.037 0.133 0.000 0.817 232 A CB 0.626 19.741 19.000 0.192 0.000 1.189 232 A HN 1.547 nan 8.150 nan 0.000 0.489 233 T N -0.234 114.338 114.554 0.031 0.000 2.908 233 T HA 0.543 4.901 4.350 0.013 0.000 0.290 233 T C 0.077 174.746 174.700 -0.052 0.000 1.034 233 T CA -0.672 61.409 62.100 -0.032 0.000 1.010 233 T CB 0.985 69.849 68.868 -0.006 0.000 1.068 233 T HN 0.389 nan 8.240 nan 0.000 0.481 234 L N 2.323 123.486 121.223 -0.100 0.000 2.930 234 L HA 0.193 4.540 4.340 0.013 0.000 0.250 234 L C 0.292 177.119 176.870 -0.070 0.000 1.320 234 L CA 0.043 54.829 54.840 -0.090 0.000 1.163 234 L CB -0.924 41.063 42.059 -0.120 0.000 1.542 234 L HN 0.775 nan 8.230 nan 0.000 0.428 235 D N -1.968 118.394 120.400 -0.063 0.000 2.740 235 D HA 0.011 4.659 4.640 0.013 0.000 0.301 235 D C 0.081 176.331 176.300 -0.084 0.000 1.408 235 D CA -0.616 53.348 54.000 -0.059 0.000 0.808 235 D CB -0.182 40.596 40.800 -0.037 0.000 1.128 235 D HN 0.081 nan 8.370 nan 0.000 0.465 236 N N 0.000 118.615 118.700 -0.143 0.000 2.740 236 N HA -0.134 4.614 4.740 0.013 0.000 0.248 236 N C -0.900 174.507 175.510 -0.172 0.000 1.062 236 N CA 1.206 54.081 53.050 -0.293 0.000 0.704 236 N CB -1.815 36.527 38.487 -0.242 0.000 0.968 236 N HN 0.400 nan 8.380 nan 0.000 0.547 237 T N 0.503 115.038 114.554 -0.032 0.000 2.952 237 T HA 0.641 4.998 4.350 0.013 0.000 0.305 237 T C 0.081 174.833 174.700 0.087 0.000 1.064 237 T CA -0.576 61.559 62.100 0.058 0.000 1.008 237 T CB 2.399 71.272 68.868 0.008 0.000 1.078 237 T HN 0.085 nan 8.240 nan 0.000 0.459 238 L N 2.656 123.907 121.223 0.045 0.000 2.346 238 L HA 0.646 4.994 4.340 0.013 0.000 0.276 238 L C -0.269 176.625 176.870 0.039 0.000 1.006 238 L CA -0.816 54.035 54.840 0.018 0.000 0.817 238 L CB 1.820 43.777 42.059 -0.171 0.000 1.272 238 L HN 0.412 nan 8.230 nan 0.000 0.421 239 K N 3.113 123.566 120.400 0.087 0.000 2.422 239 K HA 0.549 4.876 4.320 0.013 0.000 0.251 239 K C -1.541 175.098 176.600 0.064 0.000 0.933 239 K CA -0.906 55.368 56.287 -0.021 0.000 0.798 239 K CB 3.034 35.477 32.500 -0.095 0.000 1.238 239 K HN 0.222 nan 8.250 nan 0.000 0.428 240 L N 2.969 124.163 121.223 -0.048 0.000 2.265 240 L HA 0.464 4.811 4.340 0.013 0.000 0.289 240 L C -1.723 175.114 176.870 -0.055 0.000 1.033 240 L CA -0.083 54.806 54.840 0.082 0.000 0.814 240 L CB 0.306 42.420 42.059 0.091 0.000 1.203 240 L HN 0.513 nan 8.230 nan 0.000 0.423 241 W N 3.382 124.770 121.300 0.147 0.000 2.570 241 W HA 0.375 5.043 4.660 0.014 0.000 0.337 241 W C -0.106 176.577 176.519 0.273 0.000 1.067 241 W CA -0.438 57.000 57.345 0.156 0.000 1.229 241 W CB 1.164 30.707 29.460 0.139 0.000 1.355 241 W HN 0.434 nan 8.180 nan 0.000 0.555 242 D N 2.408 123.089 120.400 0.469 0.000 2.467 242 D HA -0.008 4.640 4.640 0.013 0.000 0.220 242 D C 0.637 177.093 176.300 0.260 0.000 1.103 242 D CA -0.462 53.748 54.000 0.350 0.000 0.886 242 D CB 0.460 41.407 40.800 0.245 0.000 1.025 242 D HN 0.495 nan 8.370 nan 0.000 0.514 243 Y N 2.290 122.752 120.300 0.271 0.000 2.421 243 Y HA -0.123 4.435 4.550 0.013 0.000 0.292 243 Y C 2.043 178.004 175.900 0.102 0.000 1.136 243 Y CA 0.997 59.188 58.100 0.150 0.000 1.255 243 Y CB -0.687 37.824 38.460 0.085 0.000 0.991 243 Y HN 0.261 nan 8.280 nan 0.000 0.552 244 S N 0.564 116.108 115.700 -0.260 0.000 2.371 244 S HA -0.106 4.371 4.470 0.013 0.000 0.224 244 S C 1.615 176.214 174.600 -0.001 0.000 1.029 244 S CA 1.016 59.149 58.200 -0.113 0.000 0.978 244 S CB -0.361 62.702 63.200 -0.229 0.000 0.833 244 S HN 0.574 nan 8.310 nan 0.000 0.466 245 K N 0.829 121.239 120.400 0.015 0.000 2.379 245 K HA 0.287 4.615 4.320 0.013 0.000 0.194 245 K C 1.051 177.716 176.600 0.108 0.000 1.031 245 K CA 0.347 56.667 56.287 0.055 0.000 1.037 245 K CB -0.147 32.385 32.500 0.053 0.000 0.824 245 K HN 0.533 nan 8.250 nan 0.000 0.516 246 G N 2.390 111.289 108.800 0.164 0.000 2.273 246 G HA2 -0.263 3.705 3.960 0.013 0.000 0.280 246 G HA3 -0.263 3.705 3.960 0.013 0.000 0.280 246 G C -0.533 174.586 174.900 0.365 0.000 1.047 246 G CA 0.359 45.598 45.100 0.231 0.000 0.869 246 G HN 0.118 nan 8.290 nan 0.000 0.502 247 K N -0.763 119.850 120.400 0.354 0.000 2.316 247 K HA 0.629 4.957 4.320 0.013 0.000 0.251 247 K C 0.020 176.629 176.600 0.014 0.000 0.934 247 K CA -0.701 55.706 56.287 0.199 0.000 0.802 247 K CB 1.734 34.282 32.500 0.079 0.000 1.171 247 K HN 0.373 nan 8.250 nan 0.000 0.426 248 C N 4.893 123.924 119.300 -0.447 0.000 2.325 248 C HA 0.361 4.829 4.460 0.013 0.000 0.347 248 C C 0.860 175.580 174.990 -0.451 0.000 1.263 248 C CA -0.516 57.955 59.018 -0.911 0.000 1.806 248 C CB -1.126 25.854 27.740 -1.267 0.000 2.405 248 C HN 0.768 nan 8.230 nan 0.000 0.537 249 L N 4.586 125.590 121.223 -0.365 0.000 2.316 249 L HA 0.385 4.732 4.340 0.013 0.000 0.207 249 L C 0.989 177.686 176.870 -0.288 0.000 1.070 249 L CA 1.513 56.199 54.840 -0.257 0.000 0.820 249 L CB -0.505 41.423 42.059 -0.218 0.000 0.992 249 L HN 0.571 nan 8.230 nan 0.000 0.466 250 K N -0.695 119.494 120.400 -0.352 0.000 2.477 250 K HA 0.692 5.019 4.320 0.013 0.000 0.255 250 K C -0.955 175.287 176.600 -0.597 0.000 0.952 250 K CA -0.314 55.694 56.287 -0.465 0.000 0.826 250 K CB 2.237 34.479 32.500 -0.430 0.000 1.331 250 K HN -0.273 nan 8.250 nan 0.000 0.437 251 T N 1.700 115.793 114.554 -0.768 0.000 2.881 251 T HA 0.542 4.900 4.350 0.013 0.000 0.290 251 T C -1.298 172.883 174.700 -0.865 0.000 1.000 251 T CA -0.592 61.133 62.100 -0.624 0.000 0.978 251 T CB 0.498 69.150 68.868 -0.359 0.000 0.997 251 T HN 0.283 nan 8.240 nan 0.000 0.443 252 Y N 1.863 121.922 120.300 -0.402 0.000 2.331 252 Y HA 0.632 5.189 4.550 0.011 0.000 0.334 252 Y C 0.924 176.559 175.900 -0.442 0.000 0.960 252 Y CA -0.902 56.785 58.100 -0.688 0.000 1.130 252 Y CB 1.786 39.366 38.460 -1.467 0.000 1.164 252 Y HN 0.768 nan 8.280 nan 0.000 0.458 253 T N -1.732 112.846 114.554 0.040 0.000 2.804 253 T HA 0.777 5.135 4.350 0.013 0.000 0.290 253 T C 0.592 175.603 174.700 0.518 0.000 1.099 253 T CA -0.398 61.870 62.100 0.281 0.000 1.011 253 T CB 1.720 70.662 68.868 0.124 0.000 1.291 253 T HN 1.080 nan 8.240 nan 0.000 0.523 254 G N 0.403 109.421 108.800 0.363 0.000 2.316 254 G HA2 -0.069 3.899 3.960 0.013 0.000 0.203 254 G HA3 -0.069 3.899 3.960 0.013 0.000 0.203 254 G C 0.186 175.144 174.900 0.096 0.000 0.999 254 G CA 0.262 45.528 45.100 0.276 0.000 0.649 254 G HN 1.386 nan 8.290 nan 0.000 0.489 255 H N 0.552 119.443 119.070 -0.299 0.000 2.580 255 H HA 0.816 5.380 4.556 0.014 0.000 0.324 255 H C -0.578 174.616 175.328 -0.223 0.000 1.436 255 H CA -0.620 55.004 56.048 -0.708 0.000 1.464 255 H CB 0.769 29.911 29.762 -1.034 0.000 1.752 255 H HN 0.046 nan 8.280 nan 0.000 0.726 256 K N 1.082 121.307 120.400 -0.292 0.000 2.339 256 K HA 0.225 4.552 4.320 0.013 0.000 0.264 256 K C -0.862 175.621 176.600 -0.195 0.000 0.986 256 K CA -0.585 55.574 56.287 -0.214 0.000 0.866 256 K CB 0.781 33.256 32.500 -0.041 0.000 1.103 256 K HN 0.639 nan 8.250 nan 0.000 0.441 257 N N 2.690 121.247 118.700 -0.239 0.000 2.793 257 N HA 0.103 4.850 4.740 0.013 0.000 0.251 257 N C -0.684 174.778 175.510 -0.079 0.000 1.308 257 N CA -0.033 52.955 53.050 -0.103 0.000 0.781 257 N CB 0.720 39.151 38.487 -0.093 0.000 1.439 257 N HN 0.549 nan 8.380 nan 0.000 0.562 258 E N 0.805 120.982 120.200 -0.037 0.000 2.606 258 E HA 0.246 4.603 4.350 0.013 0.000 0.224 258 E C 0.406 176.973 176.600 -0.056 0.000 0.930 258 E CA 0.209 56.580 56.400 -0.049 0.000 1.125 258 E CB 0.951 30.624 29.700 -0.045 0.000 1.123 258 E HN 0.397 nan 8.360 nan 0.000 0.522 259 K N -0.561 119.803 120.400 -0.060 0.000 2.443 259 K HA 0.183 4.511 4.320 0.013 0.000 0.200 259 K C -0.129 176.277 176.600 -0.324 0.000 1.278 259 K CA 0.286 56.435 56.287 -0.229 0.000 0.925 259 K CB 0.824 33.087 32.500 -0.396 0.000 1.225 259 K HN -0.092 nan 8.250 nan 0.000 0.514 260 Y N 0.118 120.457 120.300 0.064 0.000 2.528 260 Y HA 0.273 4.830 4.550 0.013 0.000 0.335 260 Y C 0.033 175.986 175.900 0.088 0.000 1.093 260 Y CA -1.405 56.754 58.100 0.098 0.000 1.134 260 Y CB 1.176 39.687 38.460 0.085 0.000 1.253 260 Y HN -0.117 nan 8.280 nan 0.000 0.478 261 C N 4.188 123.681 119.300 0.323 0.000 2.311 261 C HA 0.381 4.848 4.460 0.013 0.000 0.357 261 C C 0.257 175.294 174.990 0.079 0.000 1.086 261 C CA -0.801 58.342 59.018 0.209 0.000 1.486 261 C CB -2.657 25.329 27.740 0.410 0.000 1.974 261 C HN 0.436 nan 8.230 nan 0.000 0.508 262 I N 3.883 124.482 120.570 0.048 0.000 2.331 262 I HA 0.310 4.488 4.170 0.013 0.000 0.292 262 I C 0.179 176.165 176.117 -0.217 0.000 0.998 262 I CA -0.239 61.063 61.300 0.004 0.000 1.267 262 I CB 0.674 38.725 38.000 0.086 0.000 1.386 262 I HN 0.373 nan 8.210 nan 0.000 0.476 263 F N 4.368 124.083 119.950 -0.392 0.000 2.490 263 F HA 0.425 4.960 4.527 0.012 0.000 0.336 263 F C 0.824 176.188 175.800 -0.727 0.000 1.178 263 F CA 0.054 57.476 58.000 -0.963 0.000 1.301 263 F CB 0.489 39.132 39.000 -0.594 0.000 1.175 263 F HN 0.450 nan 8.300 nan 0.000 0.593 264 A N 2.092 124.465 122.820 -0.744 0.000 2.498 264 A HA 0.752 5.080 4.320 0.013 0.000 0.298 264 A C -1.047 176.551 177.584 0.023 0.000 1.075 264 A CA -0.862 51.076 52.037 -0.165 0.000 0.714 264 A CB 1.440 20.440 19.000 -0.001 0.000 1.299 264 A HN 0.724 nan 8.150 nan 0.000 0.407 265 N N -0.276 118.439 118.700 0.025 0.000 2.455 265 N HA 0.583 5.331 4.740 0.013 0.000 0.278 265 N C -1.855 173.667 175.510 0.020 0.000 1.291 265 N CA -0.272 52.854 53.050 0.126 0.000 0.780 265 N CB 1.415 39.997 38.487 0.159 0.000 1.520 265 N HN 0.440 nan 8.380 nan 0.000 0.486 266 F N 0.529 120.578 119.950 0.164 0.000 2.411 266 F HA 0.283 4.816 4.527 0.010 0.000 0.352 266 F C 0.933 176.826 175.800 0.156 0.000 1.123 266 F CA -0.522 57.566 58.000 0.147 0.000 1.044 266 F CB 1.562 40.656 39.000 0.157 0.000 1.135 266 F HN 0.214 nan 8.300 nan 0.000 0.461 267 S N 2.944 118.833 115.700 0.314 0.000 2.438 267 S HA 0.492 4.970 4.470 0.013 0.000 0.293 267 S C 0.329 175.050 174.600 0.202 0.000 1.141 267 S CA -0.509 57.867 58.200 0.293 0.000 1.080 267 S CB 0.850 64.305 63.200 0.424 0.000 0.978 267 S HN 0.627 nan 8.310 nan 0.000 0.479 268 V N 2.649 122.662 119.914 0.166 0.000 3.398 268 V HA 0.220 4.348 4.120 0.013 0.000 0.298 268 V C 1.473 177.605 176.094 0.064 0.000 1.496 268 V CA 0.588 62.937 62.300 0.082 0.000 1.044 268 V CB -0.493 31.385 31.823 0.092 0.000 0.880 268 V HN 0.833 nan 8.190 nan 0.000 0.443 269 T N -1.896 112.724 114.554 0.111 0.000 2.951 269 T HA 0.306 4.664 4.350 0.013 0.000 0.268 269 T C 1.248 175.995 174.700 0.079 0.000 1.073 269 T CA 1.476 63.635 62.100 0.099 0.000 1.134 269 T CB -0.016 68.932 68.868 0.133 0.000 0.884 269 T HN 0.837 nan 8.240 nan 0.000 0.479 270 G N 0.660 109.513 108.800 0.089 0.000 3.244 270 G HA2 0.581 4.549 3.960 0.013 0.000 0.197 270 G HA3 0.581 4.549 3.960 0.013 0.000 0.197 270 G C 0.349 175.198 174.900 -0.086 0.000 1.531 270 G CA -0.236 44.906 45.100 0.070 0.000 0.747 270 G HN 0.547 nan 8.290 nan 0.000 0.763 271 G N 0.051 108.744 108.800 -0.178 0.000 2.606 271 G HA2 0.445 4.412 3.960 0.013 0.000 0.252 271 G HA3 0.445 4.412 3.960 0.013 0.000 0.252 271 G C -0.398 173.715 174.900 -1.312 0.000 1.206 271 G CA -0.374 44.213 45.100 -0.855 0.000 0.861 271 G HN 0.214 nan 8.290 nan 0.000 0.561 272 K N 1.064 120.842 120.400 -1.038 0.000 2.250 272 K HA 0.179 4.507 4.320 0.013 0.000 0.285 272 K C -0.840 175.464 176.600 -0.492 0.000 1.097 272 K CA 0.106 56.058 56.287 -0.558 0.000 0.913 272 K CB 0.620 32.992 32.500 -0.214 0.000 1.179 272 K HN 0.536 nan 8.250 nan 0.000 0.462 273 W N 2.663 124.042 121.300 0.131 0.000 2.894 273 W HA 0.534 5.198 4.660 0.007 0.000 0.345 273 W C -0.002 176.532 176.519 0.025 0.000 1.152 273 W CA -1.176 56.225 57.345 0.094 0.000 1.089 273 W CB 0.823 30.337 29.460 0.091 0.000 1.454 273 W HN 0.076 nan 8.180 nan 0.000 0.589 274 I N 2.187 122.902 120.570 0.242 0.000 2.465 274 I HA 0.435 4.613 4.170 0.013 0.000 0.291 274 I C -0.682 175.543 176.117 0.180 0.000 1.014 274 I CA -1.098 60.177 61.300 -0.042 0.000 1.093 274 I CB 1.229 38.922 38.000 -0.512 0.000 1.267 274 I HN 0.141 nan 8.210 nan 0.000 0.431 275 V N 4.788 124.756 119.914 0.090 0.000 2.604 275 V HA 0.718 4.845 4.120 0.013 0.000 0.305 275 V C -0.129 176.015 176.094 0.083 0.000 1.043 275 V CA -0.426 61.918 62.300 0.073 0.000 0.888 275 V CB 2.124 33.942 31.823 -0.008 0.000 0.995 275 V HN 0.863 nan 8.190 nan 0.000 0.429 276 S N 2.271 118.038 115.700 0.112 0.000 2.570 276 S HA 0.776 5.253 4.470 0.013 0.000 0.270 276 S C -0.097 174.553 174.600 0.084 0.000 1.149 276 S CA 0.093 58.353 58.200 0.101 0.000 0.837 276 S CB 1.817 65.113 63.200 0.159 0.000 1.124 276 S HN 1.171 nan 8.310 nan 0.000 0.465 277 G N 0.919 109.768 108.800 0.082 0.000 2.588 277 G HA2 0.609 4.577 3.960 0.013 0.000 0.281 277 G HA3 0.609 4.577 3.960 0.013 0.000 0.281 277 G C -0.464 174.540 174.900 0.174 0.000 1.236 277 G CA -0.191 44.964 45.100 0.091 0.000 0.969 277 G HN 0.928 nan 8.290 nan 0.000 0.504 278 S N -2.081 113.720 115.700 0.168 0.000 2.570 278 S HA 0.297 4.774 4.470 0.013 0.000 0.270 278 S C 0.195 174.869 174.600 0.124 0.000 1.149 278 S CA -0.545 57.769 58.200 0.189 0.000 0.837 278 S CB 1.803 65.156 63.200 0.256 0.000 1.124 278 S HN 0.571 nan 8.310 nan 0.000 0.465 279 E N 0.644 120.907 120.200 0.105 0.000 2.511 279 E HA -0.002 4.355 4.350 0.013 0.000 0.196 279 E C -0.067 176.587 176.600 0.090 0.000 1.066 279 E CA 0.509 56.968 56.400 0.098 0.000 0.871 279 E CB 0.081 29.858 29.700 0.128 0.000 0.863 279 E HN 0.583 nan 8.360 nan 0.000 0.520 280 D N -0.719 119.749 120.400 0.113 0.000 2.427 280 D HA 0.003 4.651 4.640 0.013 0.000 0.224 280 D C -0.196 176.172 176.300 0.113 0.000 1.157 280 D CA -0.384 53.684 54.000 0.114 0.000 0.828 280 D CB -0.090 40.796 40.800 0.143 0.000 0.974 280 D HN -0.144 nan 8.370 nan 0.000 0.498 281 N N -0.483 118.277 118.700 0.100 0.000 2.800 281 N HA -0.168 4.580 4.740 0.013 0.000 0.250 281 N C -0.688 174.896 175.510 0.122 0.000 1.078 281 N CA 0.602 53.711 53.050 0.100 0.000 0.804 281 N CB -1.615 36.929 38.487 0.094 0.000 1.135 281 N HN 0.449 nan 8.380 nan 0.000 0.565 282 L N -0.307 120.992 121.223 0.126 0.000 2.319 282 L HA 0.670 5.018 4.340 0.013 0.000 0.267 282 L C 0.368 177.261 176.870 0.039 0.000 1.011 282 L CA -1.154 53.706 54.840 0.035 0.000 0.818 282 L CB 1.969 43.977 42.059 -0.085 0.000 1.316 282 L HN -0.254 nan 8.230 nan 0.000 0.432 283 V N 1.210 121.019 119.914 -0.175 0.000 2.394 283 V HA 0.322 4.450 4.120 0.013 0.000 0.282 283 V C -0.884 174.980 176.094 -0.384 0.000 1.031 283 V CA -0.463 61.708 62.300 -0.216 0.000 0.881 283 V CB 1.108 32.676 31.823 -0.425 0.000 0.982 283 V HN 0.355 nan 8.190 nan 0.000 0.451 284 Y N 4.813 124.851 120.300 -0.437 0.000 2.361 284 Y HA 0.666 5.223 4.550 0.013 0.000 0.332 284 Y C 0.245 175.662 175.900 -0.805 0.000 1.101 284 Y CA -0.864 56.778 58.100 -0.764 0.000 1.137 284 Y CB 1.608 39.374 38.460 -1.157 0.000 1.207 284 Y HN 0.418 nan 8.280 nan 0.000 0.463 285 I N 3.131 123.263 120.570 -0.730 0.000 2.478 285 I HA 0.261 4.439 4.170 0.013 0.000 0.287 285 I C -1.088 174.789 176.117 -0.400 0.000 1.042 285 I CA -0.707 60.323 61.300 -0.449 0.000 1.067 285 I CB 1.409 39.120 38.000 -0.481 0.000 1.233 285 I HN 0.438 nan 8.210 nan 0.000 0.431 286 W N 3.538 124.821 121.300 -0.028 0.000 2.719 286 W HA 0.336 5.002 4.660 0.010 0.000 0.352 286 W C -0.078 176.603 176.519 0.270 0.000 1.085 286 W CA -0.749 56.650 57.345 0.089 0.000 1.187 286 W CB 1.804 31.327 29.460 0.105 0.000 1.417 286 W HN 0.475 nan 8.180 nan 0.000 0.557 287 N N 1.995 121.054 118.700 0.597 0.000 2.408 287 N HA 0.107 4.855 4.740 0.013 0.000 0.257 287 N C 1.165 176.962 175.510 0.479 0.000 1.064 287 N CA -0.234 53.187 53.050 0.618 0.000 0.952 287 N CB 0.992 39.767 38.487 0.482 0.000 1.093 287 N HN 0.516 nan 8.380 nan 0.000 0.490 288 L N 3.296 124.731 121.223 0.354 0.000 2.043 288 L HA -0.259 4.089 4.340 0.013 0.000 0.212 288 L C 1.927 178.985 176.870 0.313 0.000 1.075 288 L CA 1.485 56.511 54.840 0.309 0.000 0.752 288 L CB -0.120 42.045 42.059 0.176 0.000 0.891 288 L HN 0.739 nan 8.230 nan 0.000 0.432 289 Q N -0.738 119.177 119.800 0.192 0.000 2.033 289 Q HA -0.132 4.216 4.340 0.013 0.000 0.196 289 Q C 2.252 178.308 176.000 0.093 0.000 0.970 289 Q CA 2.183 58.053 55.803 0.111 0.000 0.828 289 Q CB -0.631 28.151 28.738 0.073 0.000 0.895 289 Q HN 0.683 nan 8.270 nan 0.000 0.440 290 T N -2.318 112.318 114.554 0.136 0.000 3.088 290 T HA 0.088 4.445 4.350 0.013 0.000 0.259 290 T C 0.631 175.394 174.700 0.105 0.000 1.122 290 T CA 0.506 62.669 62.100 0.106 0.000 1.095 290 T CB 0.128 69.072 68.868 0.126 0.000 0.930 290 T HN 0.339 nan 8.240 nan 0.000 0.508 291 K N 0.384 120.896 120.400 0.187 0.000 3.472 291 K HA -0.159 4.169 4.320 0.013 0.000 0.315 291 K C -0.391 176.416 176.600 0.345 0.000 1.320 291 K CA 1.107 57.495 56.287 0.169 0.000 0.962 291 K CB -1.664 30.726 32.500 -0.185 0.000 1.251 291 K HN 0.642 nan 8.250 nan 0.000 0.443 292 E N 0.942 121.334 120.200 0.319 0.000 2.354 292 E HA 0.253 4.610 4.350 0.013 0.000 0.269 292 E C 0.192 176.993 176.600 0.334 0.000 1.036 292 E CA -0.391 56.180 56.400 0.286 0.000 0.876 292 E CB 0.858 30.665 29.700 0.178 0.000 1.009 292 E HN 0.134 nan 8.360 nan 0.000 0.416 293 I N 2.983 123.676 120.570 0.204 0.000 2.471 293 I HA -0.063 4.115 4.170 0.013 0.000 0.286 293 I C 1.268 177.319 176.117 -0.111 0.000 1.079 293 I CA -0.033 61.213 61.300 -0.091 0.000 1.398 293 I CB 0.774 38.670 38.000 -0.175 0.000 1.403 293 I HN 0.461 nan 8.210 nan 0.000 0.530 294 V N 1.974 121.761 119.914 -0.212 0.000 3.621 294 V HA 0.300 4.427 4.120 0.013 0.000 0.263 294 V C 0.396 176.295 176.094 -0.325 0.000 1.272 294 V CA 0.283 62.434 62.300 -0.248 0.000 1.080 294 V CB -0.023 31.577 31.823 -0.370 0.000 0.816 294 V HN 0.872 nan 8.190 nan 0.000 0.451 295 Q N 0.060 119.618 119.800 -0.403 0.000 2.594 295 Q HA 0.480 4.827 4.340 0.013 0.000 0.278 295 Q C -1.961 173.722 176.000 -0.528 0.000 0.961 295 Q CA -0.603 54.958 55.803 -0.403 0.000 0.844 295 Q CB 2.567 31.084 28.738 -0.370 0.000 1.475 295 Q HN 0.467 nan 8.270 nan 0.000 0.389 296 K N 2.581 122.675 120.400 -0.510 0.000 2.545 296 K HA 0.408 4.736 4.320 0.013 0.000 0.252 296 K C -1.427 174.870 176.600 -0.504 0.000 0.948 296 K CA -0.781 55.113 56.287 -0.655 0.000 0.827 296 K CB 1.418 33.481 32.500 -0.729 0.000 1.128 296 K HN 0.291 nan 8.250 nan 0.000 0.429 297 L N 2.920 123.794 121.223 -0.582 0.000 2.265 297 L HA 0.281 4.629 4.340 0.013 0.000 0.288 297 L C 0.225 176.876 176.870 -0.364 0.000 1.058 297 L CA 0.146 54.602 54.840 -0.641 0.000 0.809 297 L CB 0.920 42.181 42.059 -1.330 0.000 1.179 297 L HN 0.544 nan 8.230 nan 0.000 0.429 298 Q N 1.748 121.472 119.800 -0.126 0.000 2.282 298 Q HA 0.635 4.983 4.340 0.013 0.000 0.260 298 Q C 0.295 176.407 176.000 0.188 0.000 0.964 298 Q CA 0.296 56.110 55.803 0.018 0.000 0.880 298 Q CB 1.564 30.294 28.738 -0.013 0.000 1.286 298 Q HN 0.820 nan 8.270 nan 0.000 0.445 299 G N 2.488 111.373 108.800 0.141 0.000 3.859 299 G HA2 -0.087 3.880 3.960 0.013 0.000 0.198 299 G HA3 -0.087 3.880 3.960 0.013 0.000 0.198 299 G C -0.214 174.698 174.900 0.019 0.000 0.972 299 G CA -0.491 44.653 45.100 0.073 0.000 0.882 299 G HN 0.648 nan 8.290 nan 0.000 0.364 300 H N 1.493 120.643 119.070 0.134 0.000 2.836 300 H HA 0.366 4.930 4.556 0.013 0.000 0.368 300 H C 1.109 176.464 175.328 0.044 0.000 1.164 300 H CA 1.486 57.581 56.048 0.078 0.000 1.425 300 H CB 1.381 31.194 29.762 0.084 0.000 1.414 300 H HN 0.320 nan 8.280 nan 0.000 0.614 301 T N -1.246 113.417 114.554 0.182 0.000 3.228 301 T HA 0.219 4.577 4.350 0.013 0.000 0.278 301 T C 0.028 174.765 174.700 0.062 0.000 1.014 301 T CA -0.525 61.631 62.100 0.094 0.000 0.904 301 T CB 0.318 69.224 68.868 0.064 0.000 1.110 301 T HN 0.467 nan 8.240 nan 0.000 0.541 302 D N -0.127 120.305 120.400 0.053 0.000 2.738 302 D HA 0.242 4.890 4.640 0.013 0.000 0.308 302 D C -0.867 175.406 176.300 -0.045 0.000 1.311 302 D CA -0.566 53.431 54.000 -0.006 0.000 0.799 302 D CB 1.909 42.688 40.800 -0.036 0.000 1.332 302 D HN -0.034 nan 8.370 nan 0.000 0.441 303 V N 1.167 121.022 119.914 -0.098 0.000 2.584 303 V HA 0.046 4.173 4.120 0.013 0.000 0.303 303 V C 0.456 176.442 176.094 -0.180 0.000 1.035 303 V CA -0.041 62.180 62.300 -0.133 0.000 1.172 303 V CB 0.744 32.398 31.823 -0.282 0.000 0.896 303 V HN 0.296 nan 8.190 nan 0.000 0.486 304 V N 7.453 127.295 119.914 -0.121 0.000 2.338 304 V HA 0.111 4.239 4.120 0.013 0.000 0.255 304 V C 0.989 177.026 176.094 -0.093 0.000 1.082 304 V CA 0.092 62.292 62.300 -0.166 0.000 0.951 304 V CB 0.547 32.334 31.823 -0.059 0.000 1.102 304 V HN 0.828 nan 8.190 nan 0.000 0.489 305 I N 3.903 124.398 120.570 -0.124 0.000 2.876 305 I HA 0.092 4.270 4.170 0.013 0.000 0.264 305 I C 1.020 177.194 176.117 0.095 0.000 1.204 305 I CA 1.060 62.339 61.300 -0.036 0.000 1.485 305 I CB 0.403 38.355 38.000 -0.080 0.000 1.103 305 I HN 0.605 nan 8.210 nan 0.000 0.446 306 S N -1.211 114.496 115.700 0.012 0.000 2.537 306 S HA 0.712 5.189 4.470 0.013 0.000 0.270 306 S C -0.539 174.012 174.600 -0.081 0.000 1.142 306 S CA -0.096 58.096 58.200 -0.014 0.000 0.870 306 S CB 1.028 64.100 63.200 -0.214 0.000 1.112 306 S HN 0.300 nan 8.310 nan 0.000 0.466 307 T N 0.464 114.960 114.554 -0.096 0.000 2.883 307 T HA 0.925 5.283 4.350 0.013 0.000 0.301 307 T C -0.703 173.969 174.700 -0.047 0.000 1.158 307 T CA -0.610 61.463 62.100 -0.045 0.000 1.007 307 T CB 1.415 70.271 68.868 -0.019 0.000 1.186 307 T HN 1.350 nan 8.240 nan 0.000 0.499 308 A N 0.389 123.244 122.820 0.058 0.000 2.549 308 A HA 0.723 5.051 4.320 0.013 0.000 0.297 308 A C -0.858 176.970 177.584 0.407 0.000 1.061 308 A CA -0.894 51.249 52.037 0.177 0.000 0.690 308 A CB 1.169 20.218 19.000 0.082 0.000 1.287 308 A HN 1.119 nan 8.150 nan 0.000 0.402 309 C N 0.999 120.532 119.300 0.388 0.000 2.379 309 C HA 0.612 5.080 4.460 0.013 0.000 0.323 309 C C 0.465 175.505 174.990 0.083 0.000 1.262 309 C CA -0.273 58.913 59.018 0.280 0.000 1.581 309 C CB 0.184 28.052 27.740 0.215 0.000 2.221 309 C HN 1.050 nan 8.230 nan 0.000 0.497 310 H N 5.153 123.951 119.070 -0.453 0.000 2.972 310 H HA 0.088 4.652 4.556 0.012 0.000 0.343 310 H C -1.079 174.091 175.328 -0.262 0.000 1.054 310 H CA -0.140 55.404 56.048 -0.839 0.000 1.412 310 H CB 0.984 30.251 29.762 -0.825 0.000 1.385 310 H HN 0.457 nan 8.280 nan 0.000 0.600 311 P HA -0.118 nan 4.420 nan 0.000 0.223 311 P C 0.654 177.954 177.300 -0.001 0.000 1.151 311 P CA 1.845 64.825 63.100 -0.201 0.000 0.787 311 P CB 0.466 32.015 31.700 -0.251 0.000 0.788 312 T N -6.087 108.589 114.554 0.203 0.000 2.966 312 T HA 0.186 4.544 4.350 0.013 0.000 0.254 312 T C 0.656 175.476 174.700 0.200 0.000 0.961 312 T CA -0.169 62.054 62.100 0.204 0.000 0.915 312 T CB 0.229 69.201 68.868 0.173 0.000 1.186 312 T HN -0.132 nan 8.240 nan 0.000 0.505 313 E N 2.226 122.585 120.200 0.265 0.000 2.222 313 E HA 0.418 4.775 4.350 0.013 0.000 0.267 313 E C -0.718 175.933 176.600 0.085 0.000 0.963 313 E CA -0.776 55.648 56.400 0.040 0.000 0.837 313 E CB 0.917 30.516 29.700 -0.169 0.000 1.183 313 E HN 0.165 nan 8.360 nan 0.000 0.403 314 N N 1.809 120.558 118.700 0.081 0.000 3.050 314 N HA 0.196 4.943 4.740 0.013 0.000 0.289 314 N C -0.447 175.214 175.510 0.251 0.000 1.209 314 N CA 0.284 53.434 53.050 0.167 0.000 1.154 314 N CB -0.193 38.316 38.487 0.038 0.000 1.444 314 N HN 0.297 nan 8.380 nan 0.000 0.529 315 I N 1.300 122.037 120.570 0.278 0.000 2.545 315 I HA 0.458 4.636 4.170 0.013 0.000 0.292 315 I C -0.128 176.199 176.117 0.350 0.000 1.040 315 I CA -0.710 60.780 61.300 0.316 0.000 1.068 315 I CB 2.078 40.102 38.000 0.039 0.000 1.251 315 I HN -0.063 nan 8.210 nan 0.000 0.424 316 I N 4.509 125.345 120.570 0.443 0.000 2.509 316 I HA 0.623 4.800 4.170 0.013 0.000 0.293 316 I C -0.214 176.221 176.117 0.531 0.000 1.020 316 I CA -0.607 60.905 61.300 0.354 0.000 1.088 316 I CB 2.161 40.104 38.000 -0.096 0.000 1.267 316 I HN 0.594 nan 8.210 nan 0.000 0.430 317 A N 4.291 127.394 122.820 0.472 0.000 2.330 317 A HA 0.850 5.178 4.320 0.013 0.000 0.327 317 A C -0.422 177.274 177.584 0.186 0.000 1.155 317 A CA -0.416 51.773 52.037 0.253 0.000 0.803 317 A CB 1.215 20.122 19.000 -0.154 0.000 1.208 317 A HN 0.708 nan 8.150 nan 0.000 0.477 318 S N 0.423 116.275 115.700 0.253 0.000 2.549 318 S HA 0.901 5.379 4.470 0.013 0.000 0.280 318 S C -0.571 174.136 174.600 0.178 0.000 1.109 318 S CA -0.105 58.244 58.200 0.249 0.000 0.905 318 S CB 1.804 65.299 63.200 0.493 0.000 1.081 318 S HN 2.156 nan 8.310 nan 0.000 0.477 319 A N 0.826 123.616 122.820 -0.051 0.000 2.475 319 A HA 0.993 5.321 4.320 0.013 0.000 0.301 319 A C -0.348 177.012 177.584 -0.373 0.000 1.059 319 A CA -0.542 51.394 52.037 -0.169 0.000 0.710 319 A CB 1.345 20.270 19.000 -0.126 0.000 1.288 319 A HN 1.832 nan 8.150 nan 0.000 0.408 320 A N 0.947 123.535 122.820 -0.387 0.000 2.387 320 A HA 0.850 5.178 4.320 0.013 0.000 0.298 320 A C -0.377 177.091 177.584 -0.193 0.000 1.165 320 A CA -0.659 51.166 52.037 -0.354 0.000 0.814 320 A CB 0.610 19.362 19.000 -0.413 0.000 1.357 320 A HN 0.879 nan 8.150 nan 0.000 0.443 321 L N 0.489 121.603 121.223 -0.183 0.000 2.490 321 L HA 0.211 4.559 4.340 0.013 0.000 0.245 321 L C 2.222 179.044 176.870 -0.079 0.000 1.185 321 L CA -0.355 54.397 54.840 -0.146 0.000 0.813 321 L CB 0.332 42.268 42.059 -0.205 0.000 1.233 321 L HN 1.083 nan 8.230 nan 0.000 0.489 322 E N 0.671 120.839 120.200 -0.054 0.000 2.271 322 E HA -0.365 3.993 4.350 0.013 0.000 0.209 322 E C 1.207 177.804 176.600 -0.005 0.000 1.046 322 E CA 2.512 58.900 56.400 -0.020 0.000 0.840 322 E CB -0.642 29.053 29.700 -0.009 0.000 0.738 322 E HN 0.776 nan 8.360 nan 0.000 0.470 323 N N 0.845 119.541 118.700 -0.007 0.000 2.459 323 N HA -0.118 4.630 4.740 0.013 0.000 0.181 323 N C 1.376 176.896 175.510 0.017 0.000 1.046 323 N CA 1.469 54.524 53.050 0.008 0.000 0.904 323 N CB 0.116 38.609 38.487 0.011 0.000 0.964 323 N HN 0.309 nan 8.380 nan 0.000 0.444 324 D N -0.409 120.000 120.400 0.014 0.000 3.161 324 D HA 0.056 4.704 4.640 0.013 0.000 0.287 324 D C 0.224 176.547 176.300 0.038 0.000 1.343 324 D CA 0.697 54.722 54.000 0.042 0.000 1.070 324 D CB 0.304 41.143 40.800 0.066 0.000 1.188 324 D HN 0.034 nan 8.370 nan 0.000 0.409 325 K N -0.077 120.333 120.400 0.016 0.000 3.529 325 K HA -0.151 4.177 4.320 0.013 0.000 0.313 325 K C 0.222 176.860 176.600 0.063 0.000 1.316 325 K CA 1.126 57.433 56.287 0.033 0.000 0.988 325 K CB -2.146 30.385 32.500 0.051 0.000 1.252 325 K HN 0.474 nan 8.250 nan 0.000 0.438 326 T N -1.429 113.162 114.554 0.062 0.000 2.948 326 T HA 0.765 5.123 4.350 0.013 0.000 0.285 326 T C 0.090 174.831 174.700 0.069 0.000 1.019 326 T CA -1.007 61.124 62.100 0.051 0.000 1.013 326 T CB 1.834 70.724 68.868 0.037 0.000 1.117 326 T HN 0.165 nan 8.240 nan 0.000 0.533 327 I N 0.944 121.488 120.570 -0.044 0.000 2.465 327 I HA 0.470 4.648 4.170 0.013 0.000 0.291 327 I C -0.071 175.989 176.117 -0.094 0.000 1.014 327 I CA -0.929 60.328 61.300 -0.071 0.000 1.093 327 I CB 2.101 39.908 38.000 -0.322 0.000 1.267 327 I HN 0.560 nan 8.210 nan 0.000 0.431 328 K N 6.428 126.827 120.400 -0.001 0.000 2.259 328 K HA 0.696 5.024 4.320 0.013 0.000 0.252 328 K C -1.314 175.177 176.600 -0.183 0.000 0.936 328 K CA -0.720 55.430 56.287 -0.230 0.000 0.810 328 K CB 2.544 34.743 32.500 -0.502 0.000 1.143 328 K HN 0.430 nan 8.250 nan 0.000 0.427 329 L N 2.775 123.840 121.223 -0.262 0.000 2.313 329 L HA 0.504 4.852 4.340 0.013 0.000 0.283 329 L C -1.236 175.538 176.870 -0.160 0.000 1.013 329 L CA -0.790 54.050 54.840 0.001 0.000 0.816 329 L CB 0.737 42.921 42.059 0.209 0.000 1.236 329 L HN 0.509 nan 8.230 nan 0.000 0.419 330 W N 3.187 124.590 121.300 0.171 0.000 2.689 330 W HA 0.700 5.367 4.660 0.012 0.000 0.340 330 W C -0.201 176.513 176.519 0.324 0.000 1.060 330 W CA -0.699 56.764 57.345 0.197 0.000 1.218 330 W CB 1.439 31.006 29.460 0.178 0.000 1.410 330 W HN 0.227 nan 8.180 nan 0.000 0.528 331 K N 1.203 121.871 120.400 0.448 0.000 2.508 331 K HA 0.721 5.048 4.320 0.013 0.000 0.260 331 K C -1.128 175.417 176.600 -0.093 0.000 0.949 331 K CA -0.629 55.773 56.287 0.192 0.000 0.834 331 K CB 2.010 34.573 32.500 0.104 0.000 1.365 331 K HN 0.545 nan 8.250 nan 0.000 0.437 332 S N 2.303 117.772 115.700 -0.385 0.000 2.546 332 S HA 0.637 5.114 4.470 0.013 0.000 0.272 332 S C -1.227 173.221 174.600 -0.254 0.000 1.140 332 S CA -0.646 57.296 58.200 -0.429 0.000 0.920 332 S CB 1.644 64.331 63.200 -0.854 0.000 1.083 332 S HN 0.830 nan 8.310 nan 0.000 0.476 333 D N 0.000 120.312 120.400 -0.147 0.000 6.856 333 D HA 0.000 4.648 4.640 0.013 0.000 0.175 333 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 333 D CB 0.000 40.761 40.800 -0.064 0.000 0.688 333 D HN 0.000 nan 8.370 nan 0.000 0.683